# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_noncentro
_database_code_depnum_ccdc_archive 'CCDC 1537028'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Cp*Ir(NH(CH2)3CH2CH2)(Cl)2]'
_chemical_formula_moiety         'C15 H26 Cl2 Ir N'
_chemical_formula_sum            'C15 H26 Cl2 Ir N'
_chemical_formula_weight         483.47
_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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.981(3)
_cell_length_b                   13.452(3)
_cell_length_c                   9.6850(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1691.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.724
_cell_measurement_theta_min      5.551
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.199
_exptl_absorpt_correction_T_max  0.4781
_exptl_absorpt_correction_T_min  0.2743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.5737.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.18
_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  0.0572
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8634
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.156
_diffrn_reflns_theta_min         2.591
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1915
_reflns_number_total             2353
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.864
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.035
_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)+(0.0196P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H4A(0.5) H4C(0.5) H4B(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7B,H7A), C8(H8A,H8B), C9(H9A,H9B)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4C,H4B), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.24202(2) 0.7500 0.57825(2) 0.01415(8) Uani 1 2 d S T P . .
Cl1 Cl 0.12553(8) 0.62328(9) 0.66288(10) 0.0196(2) Uani 1 1 d . . . . .
N1 N 0.2905(4) 0.7500 0.7909(5) 0.0154(10) Uani 1 2 d S T P . .
H1 H 0.2249 0.7500 0.8450 0.018 Uiso 1 2 calc RS T P . .
C1 C 0.3895(5) 0.7500 0.4725(6) 0.0214(14) Uani 1 2 d S T P . .
C2 C 0.3311(4) 0.6630(4) 0.4354(4) 0.0196(9) Uani 1 1 d . . . . .
C3 C 0.2379(3) 0.6977(4) 0.3656(4) 0.0195(10) Uani 1 1 d . . . . .
C4 C 0.4958(5) 0.7500 0.5342(6) 0.0266(16) Uani 1 2 d S T P . .
H4A H 0.5464 0.7663 0.4625 0.040 Uiso 0.5 1 calc GR . . . .
H4C H 0.5110 0.6841 0.5721 0.040 Uiso 0.5 1 calc GR . . . .
H4B H 0.4993 0.7996 0.6081 0.040 Uiso 0.5 1 calc GR . . . .
C5 C 0.3641(4) 0.5567(4) 0.4522(5) 0.0279(11) Uani 1 1 d . . . . .
H5A H 0.3962 0.5335 0.3665 0.042 Uiso 1 1 calc GR . . . .
H5B H 0.3038 0.5155 0.4730 0.042 Uiso 1 1 calc GR . . . .
H5C H 0.4138 0.5518 0.5281 0.042 Uiso 1 1 calc GR . . . .
C6 C 0.1568(4) 0.6290(4) 0.3072(4) 0.0249(10) Uani 1 1 d . . . . .
H6A H 0.0978 0.6682 0.2754 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.1343 0.5825 0.3790 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.1858 0.5917 0.2294 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.3462(4) 0.8400(3) 0.8385(4) 0.0199(9) Uani 1 1 d . . . . .
H7B H 0.3089 0.8999 0.8067 0.024 Uiso 1 1 calc R . . . .
H7A H 0.4158 0.8410 0.7966 0.024 Uiso 1 1 calc R . . . .
C8 C 0.3565(4) 0.8433(4) 0.9960(4) 0.0256(11) Uani 1 1 d . . . . .
H8A H 0.2872 0.8479 1.0381 0.031 Uiso 1 1 calc R . . . .
H8B H 0.3960 0.9031 1.0232 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4114(5) 0.7500 1.0495(6) 0.0241(15) Uani 1 2 d S T P . .
H9A H 0.4112 0.7500 1.1518 0.029 Uiso 1 2 calc RS T P . .
H9B H 0.4839 0.7500 1.0178 0.029 Uiso 1 2 calc RS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.4217(11) . ?
Ir1 Cl1 2.4217(11) 7_575 ?
Ir1 N1 2.153(5) . ?
Ir1 C1 2.171(6) . ?
Ir1 C2 2.149(4) . ?
Ir1 C2 2.149(4) 7_575 ?
Ir1 C3 2.176(4) 7_575 ?
Ir1 C3 2.176(4) . ?
N1 H1 1.0000 . ?
N1 C7 1.484(5) 7_575 ?
N1 C7 1.484(5) . ?
C1 C2 1.440(6) . ?
C1 C2 1.440(6) 7_575 ?
C1 C4 1.504(9) . ?
C2 C3 1.462(6) . ?
C2 C5 1.501(6) . ?
C3 C3 1.406(9) 7_575 ?
C3 C6 1.511(6) . ?
C4 H4A 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 C8 1.531(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.534(6) . ?
C9 C8 1.534(6) 7_575 ?
C9 H9A 0.9900 . ?
C9 H9B 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
Cl1 Ir1 Cl1 89.49(6) . 7_575 ?
N1 Ir1 Cl1 81.89(10) . . ?
N1 Ir1 Cl1 81.89(10) . 7_575 ?
N1 Ir1 C1 101.2(2) . . ?
N1 Ir1 C3 155.76(15) . . ?
N1 Ir1 C3 155.76(15) . 7_575 ?
C1 Ir1 Cl1 135.26(3) . 7_575 ?
C1 Ir1 Cl1 135.26(3) . . ?
C1 Ir1 C3 64.86(19) . 7_575 ?
C1 Ir1 C3 64.86(19) . . ?
C2 Ir1 Cl1 159.55(12) 7_575 . ?
C2 Ir1 Cl1 159.55(12) . 7_575 ?
C2 Ir1 Cl1 99.82(13) 7_575 7_575 ?
C2 Ir1 Cl1 99.82(13) . . ?
C2 Ir1 N1 117.27(16) 7_575 . ?
C2 Ir1 N1 117.27(16) . . ?
C2 Ir1 C1 38.93(14) . . ?
C2 Ir1 C1 38.93(14) 7_575 . ?
C2 Ir1 C2 66.0(2) 7_575 . ?
C2 Ir1 C3 65.17(16) . 7_575 ?
C2 Ir1 C3 39.49(16) . . ?
C2 Ir1 C3 65.17(16) 7_575 . ?
C2 Ir1 C3 39.49(16) 7_575 7_575 ?
C3 Ir1 Cl1 122.17(12) . 7_575 ?
C3 Ir1 Cl1 122.17(12) 7_575 . ?
C3 Ir1 Cl1 94.45(12) 7_575 7_575 ?
C3 Ir1 Cl1 94.45(12) . . ?
C3 Ir1 C3 37.7(2) . 7_575 ?
Ir1 N1 H1 104.6 . . ?
C7 N1 Ir1 116.1(2) . . ?
C7 N1 Ir1 116.1(2) 7_575 . ?
C7 N1 H1 104.6 . . ?
C7 N1 H1 104.6 7_575 . ?
C7 N1 C7 109.3(5) . 7_575 ?
C2 C1 Ir1 69.7(3) 7_575 . ?
C2 C1 Ir1 69.7(3) . . ?
C2 C1 C2 108.7(6) . 7_575 ?
C2 C1 C4 125.6(3) 7_575 . ?
C2 C1 C4 125.6(3) . . ?
C4 C1 Ir1 128.4(4) . . ?
C1 C2 Ir1 71.3(3) . . ?
C1 C2 C3 106.9(4) . . ?
C1 C2 C5 126.6(4) . . ?
C3 C2 Ir1 71.2(2) . . ?
C3 C2 C5 126.2(4) . . ?
C5 C2 Ir1 127.0(3) . . ?
C2 C3 Ir1 69.3(2) . . ?
C2 C3 C6 123.6(4) . . ?
C3 C3 Ir1 71.15(12) 7_575 . ?
C3 C3 C2 108.6(3) 7_575 . ?
C3 C3 C6 127.7(3) 7_575 . ?
C6 C3 Ir1 124.7(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4C 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7B 109.2 . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 C8 112.1(4) . . ?
H7B C7 H7A 107.9 . . ?
C8 C7 H7B 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.7(4) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 C8 109.8(5) . 7_575 ?
C8 C9 H9A 109.7 7_575 . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 7_575 . ?
H9A C9 H9B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C7 C8 167.5(3) . . . . ?
Ir1 C1 C2 C3 62.8(3) . . . . ?
Ir1 C1 C2 C5 -122.7(5) . . . . ?
Ir1 C2 C3 C3 60.51(12) . . . 7_575 ?
Ir1 C2 C3 C6 -118.6(4) . . . . ?
N1 C7 C8 C9 57.3(6) . . . . ?
C1 C2 C3 Ir1 -62.8(3) . . . . ?
C1 C2 C3 C3 -2.3(4) . . . 7_575 ?
C1 C2 C3 C6 178.6(4) . . . . ?
C2 C1 C2 Ir1 -59.0(4) 7_575 . . . ?
C2 C1 C2 C3 3.8(6) 7_575 . . . ?
C2 C1 C2 C5 178.3(3) 7_575 . . . ?
C4 C1 C2 Ir1 123.4(6) . . . . ?
C4 C1 C2 C3 -173.8(5) . . . . ?
C4 C1 C2 C5 0.7(8) . . . . ?
C5 C2 C3 Ir1 122.6(4) . . . . ?
C5 C2 C3 C3 -176.8(4) . . . 7_575 ?
C5 C2 C3 C6 4.1(7) . . . . ?
C7 N1 C7 C8 -58.8(6) 7_575 . . . ?
C7 C8 C9 C8 -53.7(7) . . . 7_575 ?

_shelx_SHELXL_version_number     2014/7
_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_jl238_0m
_database_code_depnum_ccdc_archive 'CCDC 1537029'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Cp*Ir(NH(CH2)2CH2CH2)2(Cl)][Cl]'
_chemical_formula_moiety         'C18 H33 Cl Ir N2, 2(C H2 Cl2), Cl'
_chemical_formula_sum            'C20 H37 Cl6 Ir N2'
_chemical_formula_weight         710.41
_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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.744(3)
_cell_length_b                   13.537(3)
_cell_length_c                   18.633(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.263(6)
_cell_angle_gamma                90
_cell_volume                     2693.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.562
_exptl_absorpt_correction_T_max  0.5130
_exptl_absorpt_correction_T_min  0.2763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1204 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.5386. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.206
_diffrn_reflns_theta_min         1.863
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6691
_reflns_number_total             7267
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.331
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         7267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.036
_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)+(0.0320P)²+1.2204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
 C19(H19A,H19B)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.42244(2) 0.48442(2) 0.20435(2) 0.00860(4) Uani 1 1 d . . . . .
Cl1 Cl 0.37188(6) 0.63158(4) 0.13332(3) 0.01461(11) Uani 1 1 d . . . . .
N1 N 0.41995(19) 0.58098(15) 0.29597(10) 0.0116(4) Uani 1 1 d . . . . .
H1 H 0.4722 0.6392 0.2853 0.014 Uiso 1 1 calc R . . . .
N2 N 0.61098(19) 0.53793(15) 0.20637(11) 0.0116(4) Uani 1 1 d . . . . .
H2 H 0.6093 0.6073 0.2246 0.014 Uiso 1 1 calc R . . . .
C1 C 0.2488(2) 0.40723(18) 0.17321(14) 0.0166(5) Uani 1 1 d . . . . .
C2 C 0.3367(2) 0.38646(18) 0.12088(13) 0.0145(5) Uani 1 1 d . . . . .
C3 C 0.4420(2) 0.33775(18) 0.15729(13) 0.0139(5) Uani 1 1 d . . . . .
C4 C 0.4245(3) 0.33012(18) 0.23323(14) 0.0170(5) Uani 1 1 d . . . . .
C5 C 0.3021(3) 0.36964(18) 0.24117(14) 0.0190(5) Uani 1 1 d . . . . .
C6 C 0.2399(4) 0.3666(2) 0.30911(18) 0.0415(10) Uani 1 1 d . . . . .
H6A H 0.3029 0.3756 0.3507 0.062 Uiso 1 1 calc GR . . . .
H6B H 0.1986 0.3025 0.3129 0.062 Uiso 1 1 calc GR . . . .
H6C H 0.1776 0.4195 0.3082 0.062 Uiso 1 1 calc GR . . . .
C7 C 0.5070(4) 0.2731(2) 0.28942(16) 0.0346(8) Uani 1 1 d . . . . .
H7A H 0.5936 0.2746 0.2776 0.052 Uiso 1 1 calc GR . . . .
H7B H 0.4782 0.2044 0.2902 0.052 Uiso 1 1 calc GR . . . .
H7C H 0.5028 0.3031 0.3370 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.5483(3) 0.2932(2) 0.12224(17) 0.0284(7) Uani 1 1 d . . . . .
H8A H 0.5567 0.3274 0.0767 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.5313 0.2230 0.1127 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.6261 0.3000 0.1545 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.3147(3) 0.4092(2) 0.04172(14) 0.0261(6) Uani 1 1 d . . . . .
H9A H 0.2648 0.4697 0.0344 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.2696 0.3543 0.0164 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.3953 0.4185 0.0226 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.1220(3) 0.4529(2) 0.1568(2) 0.0327(7) Uani 1 1 d . . . . .
H10A H 0.1026 0.4927 0.1982 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.0590 0.4008 0.1475 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.1213 0.4953 0.1141 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.6599(3) 0.5444(2) 0.13437(13) 0.0197(5) Uani 1 1 d . . . . .
H11A H 0.6280 0.6045 0.1084 0.024 Uiso 1 1 calc R . . . .
H11B H 0.6336 0.4859 0.1045 0.024 Uiso 1 1 calc R . . . .
C12 C 0.7120(3) 0.48725(19) 0.25364(15) 0.0157(5) Uani 1 1 d . . . . .
H12A H 0.7087 0.4149 0.2459 0.019 Uiso 1 1 calc R . . . .
H12B H 0.7048 0.5011 0.3052 0.019 Uiso 1 1 calc R . . . .
C13 C 0.8326(3) 0.5304(2) 0.23089(15) 0.0198(5) Uani 1 1 d . . . . .
H13A H 0.9030 0.4833 0.2406 0.024 Uiso 1 1 calc R . . . .
H13B H 0.8546 0.5930 0.2566 0.024 Uiso 1 1 calc R . . . .
C14 C 0.8019(3) 0.5482(3) 0.14944(15) 0.0286(7) Uani 1 1 d . . . . .
H14A H 0.8337 0.6134 0.1358 0.034 Uiso 1 1 calc R . . . .
H14B H 0.8406 0.4964 0.1216 0.034 Uiso 1 1 calc R . . . .
C15 C 0.2945(2) 0.62270(19) 0.30742(13) 0.0154(5) Uani 1 1 d . . . . .
H15A H 0.2289 0.5711 0.3014 0.018 Uiso 1 1 calc R . . . .
H15B H 0.2711 0.6771 0.2731 0.018 Uiso 1 1 calc R . . . .
C16 C 0.4762(3) 0.5436(2) 0.36930(13) 0.0180(5) Uani 1 1 d . . . . .
H16A H 0.5614 0.5709 0.3814 0.022 Uiso 1 1 calc R . . . .
H16B H 0.4817 0.4706 0.3692 0.022 Uiso 1 1 calc R . . . .
C17 C 0.3893(3) 0.5784(2) 0.42441(13) 0.0208(6) Uani 1 1 d . . . . .
H17A H 0.3348 0.5239 0.4377 0.025 Uiso 1 1 calc R . . . .
H17B H 0.4381 0.6040 0.4687 0.025 Uiso 1 1 calc R . . . .
C18 C 0.3121(3) 0.66053(19) 0.38484(13) 0.0191(5) Uani 1 1 d . . . . .
H18A H 0.2306 0.6690 0.4043 0.023 Uiso 1 1 calc R . . . .
H18B H 0.3577 0.7242 0.3882 0.023 Uiso 1 1 calc R . . . .
Cl3 Cl 0.80668(10) 0.33970(8) 0.43233(5) 0.0455(2) Uani 1 1 d . . . . .
Cl4 Cl 0.99667(10) 0.48463(6) 0.40334(5) 0.03533(19) Uani 1 1 d . . . . .
C20 C 0.9476(3) 0.3605(2) 0.39272(16) 0.0288(7) Uani 1 1 d . . . . .
H20A H 1.0140 0.3165 0.4156 0.035 Uiso 1 1 calc R . . . .
H20B H 0.9342 0.3441 0.3407 0.035 Uiso 1 1 calc R . . . .
Cl5 Cl 0.73851(8) 0.66901(6) 0.49245(4) 0.03197(17) Uani 1 1 d . . . . .
Cl6 Cl 0.54028(8) 0.81020(8) 0.51737(5) 0.0431(2) Uani 1 1 d . . . . .
C19 C 0.6792(3) 0.7894(2) 0.47590(14) 0.0257(6) Uani 1 1 d . . . . .
H19A H 0.6613 0.7996 0.4232 0.031 Uiso 1 1 calc R . . . .
H19B H 0.7434 0.8382 0.4945 0.031 Uiso 1 1 calc R . . . .
Cl2 Cl 0.61982(6) 0.75564(4) 0.28538(3) 0.01779(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.4204(7) . ?
Ir1 N1 2.1525(19) . ?
Ir1 N2 2.148(2) . ?
Ir1 C1 2.162(3) . ?
Ir1 C2 2.171(2) . ?
Ir1 C3 2.190(2) . ?
Ir1 C4 2.157(2) . ?
Ir1 C5 2.180(2) . ?
N1 H1 1.0000 . ?
N1 C15 1.498(3) . ?
N1 C16 1.519(3) . ?
N2 H2 1.0000 . ?
N2 C11 1.496(3) . ?
N2 C12 1.489(3) . ?
C1 C2 1.457(3) . ?
C1 C5 1.425(4) . ?
C1 C10 1.497(4) . ?
C2 C3 1.417(4) . ?
C2 C9 1.500(3) . ?
C3 C4 1.451(3) . ?
C3 C8 1.502(4) . ?
C4 C5 1.442(4) . ?
C4 C7 1.509(4) . ?
C5 C6 1.495(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C14 1.521(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.523(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.537(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C18 1.523(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.536(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.527(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Cl3 C20 1.777(3) . ?
Cl4 C20 1.766(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
Cl5 C19 1.766(3) . ?
Cl6 C19 1.776(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 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
N1 Ir1 Cl1 84.97(6) . . ?
N1 Ir1 C1 114.93(9) . . ?
N1 Ir1 C2 153.90(9) . . ?
N1 Ir1 C3 151.43(8) . . ?
N1 Ir1 C4 113.02(9) . . ?
N1 Ir1 C5 97.14(9) . . ?
N2 Ir1 Cl1 83.51(6) . . ?
N2 Ir1 N1 82.80(8) . . ?
N2 Ir1 C1 162.25(8) . . ?
N2 Ir1 C2 122.97(9) . . ?
N2 Ir1 C3 100.43(9) . . ?
N2 Ir1 C4 109.78(9) . . ?
N2 Ir1 C5 145.66(10) . . ?
C1 Ir1 Cl1 96.63(7) . . ?
C1 Ir1 C2 39.29(9) . . ?
C1 Ir1 C3 64.66(9) . . ?
C1 Ir1 C5 38.33(10) . . ?
C2 Ir1 Cl1 93.36(7) . . ?
C2 Ir1 C3 37.92(9) . . ?
C2 Ir1 C5 64.53(9) . . ?
C3 Ir1 Cl1 123.56(7) . . ?
C4 Ir1 Cl1 158.31(7) . . ?
C4 Ir1 C1 65.39(10) . . ?
C4 Ir1 C2 65.10(10) . . ?
C4 Ir1 C3 39.01(9) . . ?
C4 Ir1 C5 38.84(10) . . ?
C5 Ir1 Cl1 130.80(8) . . ?
C5 Ir1 C3 64.27(9) . . ?
Ir1 N1 H1 105.3 . . ?
C15 N1 Ir1 115.54(15) . . ?
C15 N1 H1 105.3 . . ?
C15 N1 C16 105.86(18) . . ?
C16 N1 Ir1 118.24(15) . . ?
C16 N1 H1 105.3 . . ?
Ir1 N2 H2 105.7 . . ?
C11 N2 Ir1 115.29(16) . . ?
C11 N2 H2 105.7 . . ?
C12 N2 Ir1 118.72(15) . . ?
C12 N2 H2 105.7 . . ?
C12 N2 C11 104.6(2) . . ?
C2 C1 Ir1 70.71(14) . . ?
C2 C1 C10 125.8(3) . . ?
C5 C1 Ir1 71.52(15) . . ?
C5 C1 C2 107.4(2) . . ?
C5 C1 C10 126.6(2) . . ?
C10 C1 Ir1 126.49(19) . . ?
C1 C2 Ir1 70.00(14) . . ?
C1 C2 C9 125.1(3) . . ?
C3 C2 Ir1 71.75(14) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 C9 126.7(2) . . ?
C9 C2 Ir1 126.01(18) . . ?
C2 C3 Ir1 70.32(14) . . ?
C2 C3 C4 108.5(2) . . ?
C2 C3 C8 125.7(2) . . ?
C4 C3 Ir1 69.25(13) . . ?
C4 C3 C8 125.5(3) . . ?
C8 C3 Ir1 130.48(18) . . ?
C3 C4 Ir1 71.74(13) . . ?
C3 C4 C7 125.7(3) . . ?
C5 C4 Ir1 71.44(14) . . ?
C5 C4 C3 106.9(2) . . ?
C5 C4 C7 126.3(3) . . ?
C7 C4 Ir1 131.1(2) . . ?
C1 C5 Ir1 70.15(14) . . ?
C1 C5 C4 108.9(2) . . ?
C1 C5 C6 126.1(3) . . ?
C4 C5 Ir1 69.72(14) . . ?
C4 C5 C6 125.0(3) . . ?
C6 C5 Ir1 128.43(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 110.5 . . ?
N2 C11 H11B 110.5 . . ?
N2 C11 C14 106.3(2) . . ?
H11A C11 H11B 108.7 . . ?
C14 C11 H11A 110.5 . . ?
C14 C11 H11B 110.5 . . ?
N2 C12 H12A 110.9 . . ?
N2 C12 H12B 110.9 . . ?
N2 C12 C13 104.3(2) . . ?
H12A C12 H12B 108.9 . . ?
C13 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
C12 C13 C14 103.7(2) . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C11 C14 C13 106.3(2) . . ?
C11 C14 H14A 110.5 . . ?
C11 C14 H14B 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
N1 C15 H15A 111.0 . . ?
N1 C15 H15B 111.0 . . ?
N1 C15 C18 104.0(2) . . ?
H15A C15 H15B 109.0 . . ?
C18 C15 H15A 111.0 . . ?
C18 C15 H15B 111.0 . . ?
N1 C16 H16A 110.4 . . ?
N1 C16 H16B 110.4 . . ?
N1 C16 C17 106.7(2) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C16 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 C16 103.8(2) . . ?
C18 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
C15 C18 C17 102.5(2) . . ?
C15 C18 H18A 111.3 . . ?
C15 C18 H18B 111.3 . . ?
C17 C18 H18A 111.3 . . ?
C17 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
Cl3 C20 H20A 109.4 . . ?
Cl3 C20 H20B 109.4 . . ?
Cl4 C20 Cl3 111.19(16) . . ?
Cl4 C20 H20A 109.4 . . ?
Cl4 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
Cl5 C19 Cl6 112.01(16) . . ?
Cl5 C19 H19A 109.2 . . ?
Cl5 C19 H19B 109.2 . . ?
Cl6 C19 H19A 109.2 . . ?
Cl6 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C15 C18 163.68(15) . . . . ?
Ir1 N1 C16 C17 -139.49(18) . . . . ?
Ir1 N2 C11 C14 -160.8(2) . . . . ?
Ir1 N2 C12 C13 169.42(16) . . . . ?
Ir1 C1 C2 C3 61.97(17) . . . . ?
Ir1 C1 C2 C9 -120.6(2) . . . . ?
Ir1 C1 C5 C4 -59.13(18) . . . . ?
Ir1 C1 C5 C6 123.7(3) . . . . ?
Ir1 C2 C3 C4 58.90(17) . . . . ?
Ir1 C2 C3 C8 -126.3(3) . . . . ?
Ir1 C3 C4 C5 63.23(16) . . . . ?
Ir1 C3 C4 C7 -128.0(3) . . . . ?
Ir1 C4 C5 C1 59.40(17) . . . . ?
Ir1 C4 C5 C6 -123.4(3) . . . . ?
N1 C15 C18 C17 -41.7(3) . . . . ?
N1 C16 C17 C18 -17.5(3) . . . . ?
N2 C11 C14 C13 7.0(3) . . . . ?
N2 C12 C13 C14 -34.1(3) . . . . ?
C1 C2 C3 Ir1 -60.85(17) . . . . ?
C1 C2 C3 C4 -2.0(3) . . . . ?
C1 C2 C3 C8 172.8(2) . . . . ?
C2 C1 C5 Ir1 61.98(17) . . . . ?
C2 C1 C5 C4 2.8(3) . . . . ?
C2 C1 C5 C6 -174.3(2) . . . . ?
C2 C3 C4 Ir1 -59.56(17) . . . . ?
C2 C3 C4 C5 3.7(3) . . . . ?
C2 C3 C4 C7 172.4(3) . . . . ?
C3 C4 C5 Ir1 -63.42(16) . . . . ?
C3 C4 C5 C1 -4.0(3) . . . . ?
C3 C4 C5 C6 173.2(2) . . . . ?
C5 C1 C2 Ir1 -62.51(17) . . . . ?
C5 C1 C2 C3 -0.5(3) . . . . ?
C5 C1 C2 C9 176.9(2) . . . . ?
C7 C4 C5 Ir1 127.9(3) . . . . ?
C7 C4 C5 C1 -172.7(3) . . . . ?
C7 C4 C5 C6 4.6(4) . . . . ?
C8 C3 C4 Ir1 125.6(2) . . . . ?
C8 C3 C4 C5 -171.1(2) . . . . ?
C8 C3 C4 C7 -2.4(4) . . . . ?
C9 C2 C3 Ir1 121.8(3) . . . . ?
C9 C2 C3 C4 -179.3(2) . . . . ?
C9 C2 C3 C8 -4.5(4) . . . . ?
C10 C1 C2 Ir1 121.6(3) . . . . ?
C10 C1 C2 C3 -176.4(2) . . . . ?
C10 C1 C2 C9 1.0(4) . . . . ?
C10 C1 C5 Ir1 -122.2(3) . . . . ?
C10 C1 C5 C4 178.7(3) . . . . ?
C10 C1 C5 C6 1.5(4) . . . . ?
C11 N2 C12 C13 39.2(3) . . . . ?
C12 N2 C11 C14 -28.5(3) . . . . ?
C12 C13 C14 C11 16.5(3) . . . . ?
C15 N1 C16 C17 -8.1(3) . . . . ?
C16 N1 C15 C18 30.8(2) . . . . ?
C16 C17 C18 C15 36.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_mo_jl211_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1537026'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2017-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled Mar  2 2017 14:02:25 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        iridium(imine)6-membered
_chemical_formula_moiety         'C32 H12 B F24, C20 H35 Cl0.22 Ir N2'
_chemical_formula_sum            'C52 H47 B Cl0.22 F24 Ir N2'
_chemical_formula_weight         1366.72
_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'
B B 0.0013 0.0007 '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'

_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                   12.7608(13)
_cell_length_b                   13.3680(15)
_cell_length_c                   17.2480(18)
_cell_angle_alpha                93.337(2)
_cell_angle_beta                 110.084(2)
_cell_angle_gamma                103.367(2)
_cell_volume                     2657.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9349
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.113
_cell_measurement_theta_min      2.507
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.7346.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1349
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51623
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.169
_diffrn_reflns_theta_min         1.272
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Apex Duo II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12165
_reflns_number_total             14303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.967
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         14303
_refine_ls_number_restraints     1666
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+6.0865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ir-Ir01
 -0.35 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1
 with sigma of 0.01
 F19-C52 \\sim F20-C52 \\sim F21-C52
 with sigma of 0.01
 C20A-C19A \\sim C19A-C18C \\sim C18C-C17 \\sim C17-C16
 with sigma of 0.01
 C13A-C14A \\sim C14A-C15A
 with sigma of 0.02
 C17A-C16A \\sim C18A-C17A \\sim C19-C18A \\sim C20-C19
 with sigma of 0.01
 F4-C28 \\sim F5-C28 \\sim F6-C28
 with sigma of 0.02
 F2-C27 \\sim F2A-C27 \\sim F1-C27 \\sim F1A-C27 \\sim F3A-C27 \\sim F3-C27
 with sigma of 0.01
 F8-C36 \\sim F8A-C36 \\sim F9-C36 \\sim F9A-C36 \\sim F7-C36 \\sim F7A-C36
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 F14-C43 \\sim F14A-C43 \\sim F15-C43 \\sim F15A-C43 \\sim F13-C43 \\sim
F13A-C43
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C51-F22 \\sim C51-F23 \\sim C51-F24 \\sim C51A-F22A \\sim C51A-F23A \\sim
C51A-F24A
 with sigma of 0.01
 C13-C14 \\sim C12-C13 \\sim C11-C12
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A
\\sim C8A \\sim C9A \\sim C10A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
F9 \\sim F9A \\sim F7 \\sim F7A \\sim F8 \\sim F8A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
F9A \\sim F9: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F8A \\sim F8: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Ir) = Uanis(Ir01)
Uanis(C45) = Uanis(C45A)
Uanis(C51A) = Uanis(C51)
Uanis(C50) = Uanis(C50A)
Uanis(C49) = Uanis(C49A)
Uanis(C48A) = Uanis(C48)
Uanis(C52) = Uanis(C52A)
Uanis(C7A) = Uanis(C7)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Ir)=Sof(H2)=1-FVAR(1)
 Sof(H1)=Sof(Ir01)=FVAR(1)
 Sof(F3A)=Sof(F2A)=Sof(F1A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(4)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(4)
 Sof(C45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(C48)=Sof(H48)=Sof(C49A)=Sof(C50A)=
 Sof(H50A)=Sof(F23A)=Sof(F24A)=Sof(C51A)=Sof(F19A)=Sof(F21A)=Sof(F20A)=
 Sof(C52A)=Sof(F22A)=1-FVAR(5)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(C45)=Sof(C46)=
 Sof(H46)=Sof(C47)=Sof(C48A)=Sof(H48A)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=
 Sof(C52)=FVAR(5)
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=1-FVAR(6)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(6)
 Sof(H12C)=Sof(H12D)=Sof(C15A)=Sof(H15C)=Sof(C14A)=Sof(H14C)=Sof(H14D)=
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(C17A)=Sof(H17C)=Sof(H17D)=1-FVAR(7)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H12A)=Sof(H12B)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C18C)=
 Sof(H18C)=Sof(H18D)=FVAR(7)
6.a :
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10), C1A(C2A,C3A,C4A,C5A,C6A,C7A,C8A,C9A,C10A)
6.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
6.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C12(H12C,H12D), C12(H12A,
 H12B), C14(H14A,H14B), C14A(H14C,H14D), C13A(H13C,H13D), C20(H20A,H20B),
 C17(H17A,H17B), C19(H19A,H19B), C16A(H16A,H16B), C20A(H20C,H20D), C18A(H18A,
 H18B), C17A(H17C,H17D), C19A(H19C,H19D), C18C(H18C,H18D)
6.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C26(H26), C30(H30), C32(H32), C34(H34), C38(H38),
 C40(H40), C42(H42), C46(H46), C48A(H48A), C50(H50), C46A(H46A), C48(H48),
 C50A(H50A), C15A(H15C), C16(H16)
6.e Fitted hexagon refined as free rotating group:
 C45(C46,C47,C48A,C49,C50), C45A(C46A,C47A,C48,C49A,C50A)
6.f Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F1 F 0.9802(14) 0.1888(17) 0.3417(8) 0.140(8) Uani 0.51(2) 1 d D U P A 1
F2 F 1.0240(13) 0.1527(10) 0.2428(7) 0.077(4) Uani 0.51(2) 1 d D U P A 1
F3 F 1.0948(9) 0.2983(9) 0.3110(14) 0.161(9) Uani 0.51(2) 1 d D U P A 1
F4 F 0.7384(3) 0.3080(3) -0.0564(2) 0.0634(9) Uani 1 1 d D U . . .
F5 F 0.9192(3) 0.3574(4) -0.0002(3) 0.0859(14) Uani 1 1 d D U . . .
F6 F 0.8103(4) 0.4582(3) 0.0100(2) 0.0686(10) Uani 1 1 d D U . . .
F7 F 0.4521(3) 0.5938(3) 0.0640(2) 0.0514(11) Uani 0.867(9) 1 d D U P B 1
F8 F 0.6258(3) 0.6556(3) 0.0818(3) 0.0561(13) Uani 0.867(9) 1 d D U P B 1
F9 F 0.5488(5) 0.7343(3) 0.1485(2) 0.078(2) Uani 0.867(9) 1 d D U P B 1
F10 F 0.6842(3) 0.5691(3) 0.47209(18) 0.0638(10) Uani 1 1 d . U . . .
F11 F 0.7614(5) 0.7116(3) 0.4389(2) 0.0942(17) Uani 1 1 d . U . . .
F12 F 0.8455(2) 0.5915(3) 0.45868(16) 0.0488(7) Uani 1 1 d . U . . .
F13 F 0.0987(8) 0.2783(11) -0.0290(6) 0.095(3) Uani 0.577(16) 1 d D U P C 1
F14 F 0.1708(7) 0.3227(10) 0.1054(8) 0.114(5) Uani 0.577(16) 1 d D U P C 1
F15 F 0.0767(7) 0.1689(7) 0.0536(6) 0.085(3) Uani 0.577(16) 1 d D U P C 1
F16 F 0.3158(2) -0.05930(19) -0.05646(19) 0.0431(6) Uani 1 1 d . U . . .
F17 F 0.4450(2) 0.0440(2) -0.08912(16) 0.0376(6) Uani 1 1 d . U . . .
F18 F 0.2641(3) 0.0346(3) -0.15141(18) 0.0577(9) Uani 1 1 d . U . . .
F19 F 0.3402(8) 0.1559(8) 0.4174(6) 0.083(3) Uani 0.529(5) 1 d D U P D 1
F20 F 0.4506(15) 0.3065(9) 0.4516(10) 0.089(5) Uani 0.529(5) 1 d D U P D 1
F21 F 0.4948(7) 0.1794(5) 0.5258(4) 0.0620(19) Uani 0.529(5) 1 d D U P D 1
F22 F 0.5621(8) -0.1217(5) 0.3138(6) 0.114(4) Uani 0.529(5) 1 d D U P D 1
F23 F 0.7245(10) -0.0377(8) 0.3215(6) 0.137(5) Uani 0.529(5) 1 d D U P D 1
F24 F 0.6887(5) -0.0549(5) 0.4281(4) 0.0577(17) Uani 0.529(5) 1 d D U P D 1
C21 C 0.7050(3) 0.2832(3) 0.1815(2) 0.0248(7) Uani 1 1 d . U . . .
C22 C 0.8010(4) 0.2573(3) 0.2366(3) 0.0328(9) Uani 1 1 d . U . . .
H22 H 0.798223 0.236263 0.287650 0.039 Uiso 1 1 calc R . . . .
C23 C 0.9007(4) 0.2613(4) 0.2191(3) 0.0387(10) Uani 1 1 d . U . . .
C24 C 0.9103(4) 0.2945(4) 0.1473(3) 0.0395(10) Uani 1 1 d . U . . .
H24 H 0.978163 0.297020 0.135442 0.047 Uiso 1 1 calc R . . . .
C25 C 0.8190(3) 0.3243(3) 0.0927(3) 0.0319(8) Uani 1 1 d . U . . .
C26 C 0.7182(3) 0.3174(3) 0.1093(2) 0.0266(7) Uani 1 1 d . U . . .
H26 H 0.656010 0.336827 0.070083 0.032 Uiso 1 1 calc R . . . .
C27 C 0.9995(4) 0.2276(4) 0.2787(3) 0.0577(14) Uani 1 1 d D U . . .
C28 C 0.8266(4) 0.3643(4) 0.0146(3) 0.0468(11) Uani 1 1 d D U . . .
C29 C 0.6041(3) 0.4085(3) 0.2296(2) 0.0229(7) Uani 1 1 d . U . . .
C30 C 0.6638(3) 0.4582(3) 0.3123(2) 0.0247(7) Uani 1 1 d . U . . .
H30 H 0.692477 0.418030 0.354395 0.030 Uiso 1 1 calc R . . . .
C31 C 0.6823(3) 0.5645(3) 0.3350(2) 0.0256(7) Uani 1 1 d . U . . .
C32 C 0.6435(3) 0.6259(3) 0.2751(3) 0.0285(8) Uani 1 1 d . U . . .
H32 H 0.655301 0.698235 0.290286 0.034 Uiso 1 1 calc R . . . .
C33 C 0.5872(3) 0.5794(3) 0.1924(3) 0.0265(7) Uani 1 1 d . U . . .
C34 C 0.5674(3) 0.4729(3) 0.1701(2) 0.0245(7) Uani 1 1 d . U . . .
H34 H 0.528016 0.442982 0.112992 0.029 Uiso 1 1 calc R . . . .
C35 C 0.7429(4) 0.6107(3) 0.4257(3) 0.0335(8) Uani 1 1 d . U . . .
C36 C 0.5518(3) 0.6422(3) 0.1237(3) 0.0392(10) Uani 1 1 d D U . . .
C37 C 0.4687(3) 0.2379(3) 0.1182(3) 0.0276(7) Uani 1 1 d . U . . .
C38 C 0.3656(4) 0.2641(4) 0.1124(3) 0.0401(11) Uani 1 1 d . U . . .
H38 H 0.367715 0.314123 0.154757 0.048 Uiso 1 1 calc R . . . .
C39 C 0.2612(4) 0.2195(4) 0.0471(3) 0.0419(11) Uani 1 1 d . U . . .
C40 C 0.2537(4) 0.1461(3) -0.0157(3) 0.0345(9) Uani 1 1 d . U . . .
H40 H 0.182061 0.114884 -0.060089 0.041 Uiso 1 1 calc R . . . .
C41 C 0.3538(3) 0.1193(3) -0.0120(3) 0.0269(7) Uani 1 1 d . U . . .
C42 C 0.4589(3) 0.1647(3) 0.0532(2) 0.0249(7) Uani 1 1 d . U . . .
H42 H 0.526052 0.145265 0.053427 0.030 Uiso 1 1 calc R . . . .
C43 C 0.1519(4) 0.2502(4) 0.0420(4) 0.0653(15) Uani 1 1 d D U . . .
C44 C 0.3452(4) 0.0359(3) -0.0774(3) 0.0328(8) Uani 1 1 d . U . . .
C45 C 0.5839(6) 0.2116(7) 0.2791(5) 0.0221(15) Uani 0.529(5) 1 d . U P D 1
C46 C 0.6205(6) 0.1211(7) 0.2848(4) 0.029(2) Uani 0.529(5) 1 d G U P D 1
H46 H 0.656383 0.101921 0.248457 0.034 Uiso 0.529(5) 1 calc R . P D 1
C47 C 0.6045(6) 0.0588(5) 0.3438(5) 0.0349(19) Uani 0.529(5) 1 d G U P D 1
C48A C 0.5520(7) 0.0869(6) 0.3970(5) 0.048(2) Uani 0.529(5) 1 d G U P D 1
H48A H 0.541054 0.044346 0.437292 0.057 Uiso 0.529(5) 1 calc R . P D 1
C49 C 0.5154(7) 0.1774(7) 0.3912(5) 0.041(2) Uani 0.529(5) 1 d G U P D 1
C50 C 0.5313(7) 0.2397(6) 0.3323(6) 0.0327(19) Uani 0.529(5) 1 d G U P D 1
H50 H 0.506305 0.301459 0.328329 0.039 Uiso 0.529(5) 1 calc R . P D 1
C51 C 0.6447(8) -0.0405(9) 0.3517(5) 0.068(2) Uani 0.529(5) 1 d D U P D 1
C52 C 0.4545(7) 0.2060(8) 0.4488(6) 0.0517(18) Uani 0.529(5) 1 d D U P D 1
B01D B 0.5884(4) 0.2853(3) 0.2007(3) 0.0255(8) Uani 1 1 d . U . . .
Cl1 Cl 0.6856(4) 0.1393(4) 0.5752(3) 0.0341(15) Uani 0.218(5) 1 d . U . . .
N1 N 0.7550(4) 0.3372(4) 0.6903(2) 0.0419(9) Uani 1 1 d . U . . .
H1 H 0.688475 0.284982 0.695408 0.050 Uiso 0.848(4) 1 calc R . P E 1
C1 C 1.0198(13) 0.2172(11) 0.6844(9) 0.032(3) Uani 0.256(14) 1 d . U P E 1
C2 C 1.0482(10) 0.3253(10) 0.7137(8) 0.033(3) Uani 0.256(14) 1 d G U P E 1
C3 C 0.9919(9) 0.3738(9) 0.6465(7) 0.029(3) Uani 0.256(14) 1 d G U P E 1
C4 C 0.9287(12) 0.2959(9) 0.5754(7) 0.027(3) Uani 0.256(14) 1 d G U P E 1
C5 C 0.9460(15) 0.1990(10) 0.5990(9) 0.036(3) Uani 0.256(14) 1 d G U P E 1
C6 C 1.061(2) 0.1358(16) 0.7353(13) 0.128(15) Uani 0.256(14) 1 d G U P E 1
H6A H 1.145436 0.158439 0.762885 0.192 Uiso 0.256(14) 1 calc GR . P E 1
H6B H 1.038564 0.069713 0.698371 0.192 Uiso 0.256(14) 1 calc GR . P E 1
H6C H 1.025533 0.126623 0.777467 0.192 Uiso 0.256(14) 1 calc GR . P E 1
C7 C 1.1249(16) 0.3789(15) 0.8012(10) 0.049(2) Uani 0.256(14) 1 d G U P E 1
H7A H 1.080676 0.368169 0.837992 0.074 Uiso 0.256(14) 1 calc GR . P E 1
H7B H 1.152342 0.453505 0.800626 0.074 Uiso 0.256(14) 1 calc GR . P E 1
H7C H 1.191394 0.349687 0.821741 0.074 Uiso 0.256(14) 1 calc GR . P E 1
C8 C 0.9982(15) 0.4883(12) 0.6497(10) 0.027(3) Uani 0.256(14) 1 d G U P E 1
H8A H 0.967955 0.509330 0.691358 0.040 Uiso 0.256(14) 1 calc GR . P E 1
H8B H 0.951707 0.501317 0.594779 0.040 Uiso 0.256(14) 1 calc GR . P E 1
H8C H 1.078892 0.528540 0.665095 0.040 Uiso 0.256(14) 1 calc GR . P E 1
C9 C 0.8559(17) 0.3130(14) 0.4901(10) 0.057(5) Uani 0.256(14) 1 d G U P E 1
H9A H 0.843517 0.382475 0.493692 0.086 Uiso 0.256(14) 1 calc GR . P E 1
H9B H 0.780950 0.260471 0.469739 0.086 Uiso 0.256(14) 1 calc GR . P E 1
H9C H 0.895937 0.306987 0.451348 0.086 Uiso 0.256(14) 1 calc GR . P E 1
C10 C 0.895(2) 0.0950(14) 0.5429(13) 0.161(17) Uani 0.256(14) 1 d G U P E 1
H10A H 0.955330 0.073989 0.528719 0.242 Uiso 0.256(14) 1 calc GR . P E 1
H10B H 0.833363 0.100814 0.491643 0.242 Uiso 0.256(14) 1 calc GR . P E 1
H10C H 0.862102 0.042851 0.571953 0.242 Uiso 0.256(14) 1 calc GR . P E 1
Ir01 Ir 0.86441(8) 0.25051(10) 0.66696(3) 0.02294(14) Uani 0.848(4) 1 d D U P E
1
Ir Ir 0.8415(3) 0.2233(3) 0.65835(16) 0.02294(14) Uani 0.152(4) 1 d D U P E 2
F3A F 1.0972(7) 0.2698(16) 0.2704(9) 0.098(6) Uani 0.49(2) 1 d D U P A 2
F2A F 0.9848(16) 0.1289(6) 0.2725(15) 0.132(9) Uani 0.49(2) 1 d D U P A 2
F1A F 1.0221(15) 0.2660(16) 0.3552(5) 0.105(6) Uani 0.49(2) 1 d D U P A 2
F7A F 0.504(2) 0.6088(18) 0.0430(6) 0.067(8) Uani 0.133(9) 1 d D U P B 2
F8A F 0.6344(14) 0.7290(14) 0.1337(15) 0.072(11) Uani 0.133(9) 1 d D U P B 2
F9A F 0.470(2) 0.678(2) 0.1416(16) 0.074(8) Uani 0.133(9) 1 d D U P B 2
F13A F 0.1485(12) 0.3365(11) 0.0078(10) 0.089(5) Uani 0.423(16) 1 d D U P C 2
F14A F 0.1490(14) 0.2672(12) 0.1173(7) 0.101(5) Uani 0.423(16) 1 d D U P C 2
F15A F 0.0569(8) 0.1801(17) -0.009(2) 0.212(13) Uani 0.423(16) 1 d D U P C 2
C45A C 0.5509(8) 0.2106(8) 0.2650(6) 0.0221(15) Uani 0.471(5) 1 d . U P D 2
C46A C 0.5772(8) 0.1153(8) 0.2680(5) 0.033(3) Uani 0.471(5) 1 d G U P D 2
H46A H 0.614600 0.094593 0.233195 0.040 Uiso 0.471(5) 1 calc R . P D 2
C47A C 0.5488(9) 0.0502(6) 0.3219(6) 0.047(3) Uani 0.471(5) 1 d G U P D 2
C48 C 0.4941(9) 0.0804(7) 0.3728(5) 0.048(2) Uani 0.471(5) 1 d G U P D 2
H48 H 0.474633 0.035903 0.409609 0.057 Uiso 0.471(5) 1 calc R . P D 2
C49A C 0.4678(8) 0.1757(8) 0.3698(6) 0.041(2) Uani 0.471(5) 1 d G U P D 2
C50A C 0.4962(8) 0.2408(6) 0.3160(7) 0.0327(19) Uani 0.471(5) 1 d G U P D 2
H50A H 0.478294 0.305963 0.313940 0.039 Uiso 0.471(5) 1 calc R . P D 2
F23A F 0.6535(15) -0.0542(13) 0.3091(14) 0.241(12) Uani 0.471(5) 1 d D U P D 2
F24A F 0.5568(18) -0.1012(12) 0.3806(9) 0.210(10) Uani 0.471(5) 1 d D U P D 2
C51A C 0.5573(12) -0.0573(9) 0.3171(7) 0.068(2) Uani 0.471(5) 1 d D U P D 2
F19A F 0.2960(7) 0.1954(12) 0.3671(6) 0.111(5) Uani 0.471(5) 1 d . U P D 2
F21A F 0.4023(13) 0.1488(13) 0.4772(8) 0.127(5) Uani 0.471(5) 1 d . U P D 2
F20A F 0.4571(12) 0.2996(13) 0.4624(10) 0.090(5) Uani 0.471(5) 1 d . U P D 2
C52A C 0.3996(12) 0.2054(12) 0.4170(9) 0.0517(18) Uani 0.471(5) 1 d . U P D 2
F22A F 0.4789(17) -0.1195(10) 0.2532(10) 0.230(10) Uani 0.471(5) 1 d D U P D 2
C1A C 1.0473(3) 0.2404(3) 0.6980(3) 0.0257(13) Uani 0.744(14) 1 d . U P E 2
C2A C 1.0490(3) 0.3468(3) 0.7132(2) 0.0291(14) Uani 0.744(14) 1 d G U P E 2
C3A C 0.9841(4) 0.3748(3) 0.6366(3) 0.0356(15) Uani 0.744(14) 1 d G U P E 2
C4A C 0.9421(3) 0.2859(4) 0.5741(2) 0.0436(18) Uani 0.744(14) 1 d G U P E 2
C5A C 0.9810(3) 0.2029(3) 0.6120(3) 0.0365(14) Uani 0.744(14) 1 d G U P E 2
C6A C 1.1053(5) 0.1785(5) 0.7620(4) 0.057(3) Uani 0.744(14) 1 d G U P E 2
H6AA H 1.062641 0.104784 0.745685 0.086 Uiso 0.744(14) 1 calc GR . P E 2
H6AB H 1.105789 0.203594 0.816721 0.086 Uiso 0.744(14) 1 calc GR . P E 2
H6AC H 1.185088 0.186848 0.765244 0.086 Uiso 0.744(14) 1 calc GR . P E 2
C7A C 1.1096(5) 0.4176(5) 0.7962(4) 0.049(2) Uani 0.744(14) 1 d G U P E 2
H7AA H 1.115531 0.375876 0.841609 0.074 Uiso 0.744(14) 1 calc GR . P E 2
H7AB H 1.065113 0.467103 0.800139 0.074 Uiso 0.744(14) 1 calc GR . P E 2
H7AC H 1.187385 0.455644 0.800551 0.074 Uiso 0.744(14) 1 calc GR . P E 2
C8A C 0.9634(7) 0.4805(5) 0.6238(5) 0.074(3) Uani 0.744(14) 1 d G U P E 2
H8AA H 0.959062 0.513255 0.674536 0.111 Uiso 0.744(14) 1 calc GR . P E 2
H8AB H 0.890437 0.472580 0.576853 0.111 Uiso 0.744(14) 1 calc GR . P E 2
H8AC H 1.027295 0.524218 0.611715 0.111 Uiso 0.744(14) 1 calc GR . P E 2
C9A C 0.8688(5) 0.2804(7) 0.4831(3) 0.082(4) Uani 0.744(14) 1 d G U P E 2
H9AA H 0.826299 0.333655 0.477395 0.123 Uiso 0.744(14) 1 calc GR . P E 2
H9AB H 0.813740 0.211490 0.462364 0.123 Uiso 0.744(14) 1 calc GR . P E 2
H9AC H 0.918936 0.292594 0.450494 0.123 Uiso 0.744(14) 1 calc GR . P E 2
C10A C 0.9566(6) 0.0938(4) 0.5686(5) 0.073(3) Uani 0.744(14) 1 d G U P E 2
H10D H 0.884562 0.078054 0.519511 0.110 Uiso 0.744(14) 1 calc GR . P E 2
H10E H 0.948591 0.044036 0.607108 0.110 Uiso 0.744(14) 1 calc GR . P E 2
H10F H 1.020636 0.088495 0.550984 0.110 Uiso 0.744(14) 1 calc GR . P E 2
C11 C 0.8054(5) 0.4111(5) 0.7678(3) 0.0475(12) Uani 1 1 d D U . . .
H11A H 0.866566 0.468948 0.763434 0.057 Uiso 1 1 calc R . . . .
H11B H 0.842090 0.375905 0.814621 0.057 Uiso 1 1 calc R . . . .
C13 C 0.6466(13) 0.5072(11) 0.7173(8) 0.040(3) Uani 0.531(10) 1 d D U P E 1
H13A H 0.696340 0.575791 0.716708 0.048 Uiso 0.531(10) 1 calc R . P E 1
H13B H 0.579116 0.519007 0.728758 0.048 Uiso 0.531(10) 1 calc R . P E 1
C15 C 0.7013(12) 0.3973(10) 0.6202(8) 0.034(2) Uani 0.531(10) 1 d . U P E 1
H15A H 0.668972 0.350371 0.566137 0.041 Uiso 0.531(10) 1 calc R . P E 1
H15B H 0.763141 0.455773 0.617589 0.041 Uiso 0.531(10) 1 calc R . P E 1
C12 C 0.7147(7) 0.4556(6) 0.7868(4) 0.0694(19) Uani 1 1 d D U . . .
H12C H 0.656129 0.400022 0.796274 0.083 Uiso 0.469(10) 1 calc R . P E 2
H12D H 0.751858 0.509547 0.836934 0.083 Uiso 0.469(10) 1 calc R . P E 2
H12A H 0.659514 0.398631 0.798168 0.083 Uiso 0.531(10) 1 calc R . P E 1
H12B H 0.754364 0.507403 0.838214 0.083 Uiso 0.531(10) 1 calc R . P E 1
C14 C 0.6043(13) 0.4407(12) 0.6319(10) 0.045(3) Uani 0.531(10) 1 d D U P E 1
H14A H 0.578468 0.483244 0.587604 0.054 Uiso 0.531(10) 1 calc R . P E 1
H14B H 0.537186 0.382197 0.626329 0.054 Uiso 0.531(10) 1 calc R . P E 1
N2 N 0.8230(3) 0.1525(3) 0.7532(3) 0.0412(9) Uani 1 1 d . U . . .
H2 H 0.897511 0.185602 0.800720 0.049 Uiso 0.152(4) 1 calc R . P E 2
C15A C 0.672(2) 0.354(2) 0.6247(15) 0.103(10) Uani 0.469(10) 1 d D U P E 2
H15C H 0.661908 0.328797 0.569303 0.124 Uiso 0.469(10) 1 calc R . P E 2
C14A C 0.596(3) 0.414(3) 0.6419(19) 0.150(15) Uani 0.469(10) 1 d D U P E 2
H14C H 0.535063 0.366887 0.655359 0.180 Uiso 0.469(10) 1 calc R . P E 2
H14D H 0.558400 0.442383 0.590944 0.180 Uiso 0.469(10) 1 calc R . P E 2
C13A C 0.661(3) 0.501(2) 0.7119(16) 0.092(9) Uani 0.469(10) 1 d D U P E 2
H13C H 0.721280 0.550472 0.698804 0.111 Uiso 0.469(10) 1 calc R . P E 2
H13D H 0.607556 0.539234 0.721655 0.111 Uiso 0.469(10) 1 calc R . P E 2
C16 C 0.8646(10) 0.1785(7) 0.8286(6) 0.054(3) Uani 0.531(10) 1 d D U P E 1
H16 H 0.919044 0.244537 0.850776 0.065 Uiso 0.531(10) 1 calc R . P E 1
C20 C 0.8252(11) 0.0450(10) 0.7404(10) 0.048(3) Uani 0.469(10) 1 d D U P E 2
H20A H 0.893288 0.042453 0.725966 0.058 Uiso 0.469(10) 1 calc R . P E 2
H20B H 0.754919 0.006607 0.692437 0.058 Uiso 0.469(10) 1 calc R . P E 2
C17 C 0.8332(11) 0.1097(8) 0.8890(6) 0.055(3) Uani 0.531(10) 1 d D U P E 1
H17A H 0.894929 0.075004 0.913950 0.066 Uiso 0.531(10) 1 calc R . P E 1
H17B H 0.825921 0.152603 0.934669 0.066 Uiso 0.531(10) 1 calc R . P E 1
C19 C 0.8308(18) -0.0117(17) 0.8196(16) 0.123(10) Uani 0.469(10) 1 d D U P E 2
H19A H 0.840498 -0.082186 0.810184 0.148 Uiso 0.469(10) 1 calc R . P E 2
H19B H 0.896584 0.028598 0.869738 0.148 Uiso 0.469(10) 1 calc R . P E 2
C16A C 0.7354(14) 0.1628(11) 0.7870(10) 0.067(4) Uani 0.469(10) 1 d D U P E 2
H16A H 0.658465 0.138879 0.741379 0.080 Uiso 0.469(10) 1 calc R . P E 2
H16B H 0.748373 0.237348 0.806269 0.080 Uiso 0.469(10) 1 calc R . P E 2
C20A C 0.763(4) 0.0534(15) 0.7185(13) 0.27(2) Uani 0.531(10) 1 d D U P E 1
H20C H 0.797083 0.028895 0.680134 0.326 Uiso 0.531(10) 1 calc R . P E 1
H20D H 0.682251 0.053052 0.684439 0.326 Uiso 0.531(10) 1 calc R . P E 1
C18A C 0.713(3) -0.0182(15) 0.831(3) 0.176(16) Uani 0.469(10) 1 d D U P E 2
H18A H 0.702959 -0.061752 0.874166 0.211 Uiso 0.469(10) 1 calc R . P E 2
H18B H 0.645549 -0.044169 0.778253 0.211 Uiso 0.469(10) 1 calc R . P E 2
C17A C 0.733(2) 0.1005(12) 0.8615(11) 0.085(6) Uani 0.469(10) 1 d D U P E 2
H17C H 0.807443 0.126604 0.909445 0.102 Uiso 0.469(10) 1 calc R . P E 2
H17D H 0.670061 0.110195 0.879809 0.102 Uiso 0.469(10) 1 calc R . P E 2
C19A C 0.758(3) -0.0242(14) 0.7800(13) 0.234(19) Uani 0.531(10) 1 d D U P E 1
H19C H 0.701812 -0.091685 0.751220 0.280 Uiso 0.531(10) 1 calc R . P E 1
H19D H 0.835244 -0.035838 0.808146 0.280 Uiso 0.531(10) 1 calc R . P E 1
C18C C 0.719(2) 0.029(2) 0.8423(11) 0.161(13) Uani 0.531(10) 1 d D U P E 1
H18C H 0.656028 0.060352 0.814432 0.193 Uiso 0.531(10) 1 calc R . P E 1
H18D H 0.696277 -0.019297 0.878721 0.193 Uiso 0.531(10) 1 calc R . P E 1


_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
F1 C27 1.304(7) . ?
F2 C27 1.299(7) . ?
F3 C27 1.275(7) . ?
F4 C28 1.374(6) . ?
F5 C28 1.313(5) . ?
F6 C28 1.321(6) . ?
F7 C36 1.319(5) . ?
F8 C36 1.360(5) . ?
F9 C36 1.293(5) . ?
F10 C35 1.333(5) . ?
F11 C35 1.307(5) . ?
F12 C35 1.328(5) . ?
F13 C43 1.306(7) . ?
F14 C43 1.334(7) . ?
F15 C43 1.347(7) . ?
F16 C44 1.348(5) . ?
F17 C44 1.338(5) . ?
F18 C44 1.336(5) . ?
F19 C52 1.353(9) . ?
F20 C52 1.355(10) . ?
F21 C52 1.352(8) . ?
F22 C51 1.277(8) . ?
F23 C51 1.289(8) . ?
F24 C51 1.287(8) . ?
C21 C22 1.399(5) . ?
C21 C26 1.401(5) . ?
C21 B01D 1.637(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(7) . ?
C23 C24 1.375(7) . ?
C23 C27 1.508(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(6) . ?
C25 C26 1.394(5) . ?
C25 C28 1.504(7) . ?
C26 H26 0.9500 . ?
C27 F3A 1.304(7) . ?
C27 F2A 1.281(7) . ?
C27 F1A 1.296(7) . ?
C29 C30 1.403(5) . ?
C29 C34 1.404(5) . ?
C29 B01D 1.638(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(5) . ?
C31 C32 1.386(5) . ?
C31 C35 1.505(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(6) . ?
C33 C34 1.394(6) . ?
C33 C36 1.496(5) . ?
C34 H34 0.9500 . ?
C36 F7A 1.313(8) . ?
C36 F8A 1.332(8) . ?
C36 F9A 1.357(8) . ?
C37 C38 1.412(6) . ?
C37 C42 1.397(5) . ?
C37 B01D 1.647(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(7) . ?
C39 C40 1.380(6) . ?
C39 C43 1.518(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(6) . ?
C41 C42 1.393(6) . ?
C41 C44 1.497(6) . ?
C42 H42 0.9500 . ?
C43 F13A 1.329(8) . ?
C43 F14A 1.319(8) . ?
C43 F15A 1.331(7) . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C45 B01D 1.728(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 C48A 1.3900 . ?
C47 C51 1.527(14) . ?
C48A H48A 0.9500 . ?
C48A C49 1.3900 . ?
C49 C50 1.3900 . ?
C49 C52 1.536(13) . ?
C50 H50 0.9500 . ?
B01D C45A 1.653(8) . ?
Cl1 Ir01 2.367(5) . ?
Cl1 Ir 2.024(6) . ?
N1 H1 1.0000 . ?
N1 Ir01 2.129(4) . ?
N1 Ir 2.223(5) . ?
N1 C11 1.462(7) . ?
N1 C15 1.541(12) . ?
N1 C15A 1.33(2) . ?
C1 C2 1.422(7) . ?
C1 C5 1.420(7) . ?
C1 C6 1.512(7) . ?
C1 Ir01 2.058(14) . ?
C2 C3 1.419(7) . ?
C2 C7 1.511(7) . ?
C2 Ir01 2.162(12) . ?
C3 C4 1.421(7) . ?
C3 C8 1.511(7) . ?
C3 Ir01 2.170(12) . ?
C4 C5 1.421(7) . ?
C4 C9 1.510(7) . ?
C4 Ir01 2.074(14) . ?
C5 C10 1.512(7) . ?
C5 Ir01 2.002(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Ir01 N2 2.158(4) . ?
Ir C1A 2.425(4) . ?
Ir C2A 2.590(6) . ?
Ir C3A 2.531(6) . ?
Ir C4A 2.321(5) . ?
Ir C5A 2.249(4) . ?
Ir N2 1.993(5) . ?
C45A C46A 1.3900 . ?
C45A C50A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A C48 1.3900 . ?
C47A C51A 1.465(13) . ?
C48 H48 0.9500 . ?
C48 C49A 1.3900 . ?
C49A C50A 1.3900 . ?
C49A C52A 1.478(15) . ?
C50A H50A 0.9500 . ?
F23A C51A 1.274(8) . ?
F24A C51A 1.273(8) . ?
C51A F22A 1.289(8) . ?
F19A C52A 1.276(16) . ?
F21A C52A 1.316(16) . ?
F20A C52A 1.34(2) . ?
C1A C2A 1.4241(19) . ?
C1A C5A 1.4226(18) . ?
C1A C6A 1.511(2) . ?
C2A C3A 1.4214(18) . ?
C2A C7A 1.512(2) . ?
C3A C4A 1.4217(18) . ?
C3A C8A 1.512(2) . ?
C4A C5A 1.4218(18) . ?
C4A C9A 1.514(2) . ?
C5A C10A 1.512(2) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.535(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.525(9) . ?
C13 C14 1.528(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.549(18) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13A 1.48(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N2 H2 1.0000 . ?
N2 C16 1.218(11) . ?
N2 C20 1.450(13) . ?
N2 C16A 1.453(12) . ?
N2 C20A 1.351(19) . ?
C15A H15C 0.9500 . ?
C15A C14A 1.48(3) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C13A 1.48(3) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.523(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.589(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18C 1.516(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18A 1.571(14) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.577(13) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C19A 1.532(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C17A 1.574(14) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C18C 1.528(13) . ?
C18C H18C 0.9900 . ?
C18C H18D 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
C22 C21 C26 115.1(4) . . ?
C22 C21 B01D 124.4(4) . . ?
C26 C21 B01D 120.2(3) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.3(4) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C27 120.2(4) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 C27 118.9(4) . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.5(4) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 C28 120.5(4) . . ?
C26 C25 C28 119.1(4) . . ?
C21 C26 H26 118.6 . . ?
C25 C26 C21 122.7(4) . . ?
C25 C26 H26 118.6 . . ?
F1 C27 C23 115.3(6) . . ?
F2 C27 F1 102.7(6) . . ?
F2 C27 C23 112.0(6) . . ?
F3 C27 F1 105.1(7) . . ?
F3 C27 F2 105.1(7) . . ?
F3 C27 C23 115.2(9) . . ?
F3A C27 C23 111.5(8) . . ?
F2A C27 C23 114.5(7) . . ?
F2A C27 F3A 108.5(12) . . ?
F2A C27 F1A 109.8(11) . . ?
F1A C27 C23 111.0(6) . . ?
F1A C27 F3A 100.7(10) . . ?
F4 C28 C25 112.6(4) . . ?
F5 C28 F4 102.4(4) . . ?
F5 C28 F6 112.2(5) . . ?
F5 C28 C25 114.5(4) . . ?
F6 C28 F4 101.3(4) . . ?
F6 C28 C25 112.6(4) . . ?
C30 C29 C34 116.0(3) . . ?
C30 C29 B01D 123.0(3) . . ?
C34 C29 B01D 120.7(3) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.3(3) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C35 118.7(3) . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 C35 120.8(4) . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.5(4) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 C36 121.4(4) . . ?
C34 C33 C36 117.6(4) . . ?
C29 C34 H34 119.1 . . ?
C33 C34 C29 121.8(4) . . ?
C33 C34 H34 119.1 . . ?
F10 C35 C31 111.9(4) . . ?
F11 C35 F10 108.1(4) . . ?
F11 C35 F12 106.4(4) . . ?
F11 C35 C31 113.3(4) . . ?
F12 C35 F10 104.5(4) . . ?
F12 C35 C31 112.0(3) . . ?
F7 C36 F8 102.2(4) . . ?
F7 C36 C33 112.7(3) . . ?
F8 C36 C33 111.2(3) . . ?
F9 C36 F7 109.5(4) . . ?
F9 C36 F8 106.3(4) . . ?
F9 C36 C33 114.2(4) . . ?
F7A C36 C33 127.4(11) . . ?
F7A C36 F8A 106.3(8) . . ?
F7A C36 F9A 104.2(8) . . ?
F8A C36 C33 111.7(9) . . ?
F8A C36 F9A 102.8(7) . . ?
F9A C36 C33 101.3(9) . . ?
C38 C37 B01D 120.9(4) . . ?
C42 C37 C38 115.4(4) . . ?
C42 C37 B01D 123.5(3) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.4(4) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C43 121.2(4) . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 C43 118.0(4) . . ?
C39 C40 H40 121.0 . . ?
C39 C40 C41 118.1(4) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 C42 121.1(4) . . ?
C40 C41 C44 118.4(4) . . ?
C42 C41 C44 120.4(4) . . ?
C37 C42 H42 118.9 . . ?
C41 C42 C37 122.1(4) . . ?
C41 C42 H42 118.9 . . ?
F13 C43 F14 110.3(9) . . ?
F13 C43 F15 107.4(7) . . ?
F13 C43 C39 114.4(6) . . ?
F14 C43 F15 102.5(7) . . ?
F14 C43 C39 112.2(6) . . ?
F15 C43 C39 109.2(6) . . ?
F13A C43 C39 110.2(6) . . ?
F13A C43 F15A 103.9(16) . . ?
F14A C43 C39 110.5(8) . . ?
F14A C43 F13A 108.5(9) . . ?
F14A C43 F15A 111.6(15) . . ?
F15A C43 C39 111.9(7) . . ?
F16 C44 C41 111.3(4) . . ?
F17 C44 F16 106.3(3) . . ?
F17 C44 C41 112.9(3) . . ?
F18 C44 F16 105.7(4) . . ?
F18 C44 F17 107.5(4) . . ?
F18 C44 C41 112.7(3) . . ?
C46 C45 C50 120.0 . . ?
C46 C45 B01D 122.1(6) . . ?
C50 C45 B01D 117.6(5) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48A 120.0 . . ?
C46 C47 C51 121.0(5) . . ?
C48A C47 C51 119.0(5) . . ?
C47 C48A H48A 120.0 . . ?
C49 C48A C47 120.0 . . ?
C49 C48A H48A 120.0 . . ?
C48A C49 C50 120.0 . . ?
C48A C49 C52 119.5(6) . . ?
C50 C49 C52 120.5(6) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
F22 C51 F23 107.7(8) . . ?
F22 C51 F24 106.7(7) . . ?
F22 C51 C47 112.3(8) . . ?
F23 C51 C47 111.2(8) . . ?
F24 C51 F23 105.7(8) . . ?
F24 C51 C47 112.8(8) . . ?
F19 C52 F20 101.0(10) . . ?
F19 C52 C49 111.2(8) . . ?
F20 C52 C49 112.6(8) . . ?
F21 C52 F19 104.8(8) . . ?
F21 C52 F20 112.2(10) . . ?
F21 C52 C49 114.0(8) . . ?
C21 B01D C29 104.6(3) . . ?
C21 B01D C37 112.7(3) . . ?
C21 B01D C45 108.1(4) . . ?
C21 B01D C45A 119.9(4) . . ?
C29 B01D C37 110.2(3) . . ?
C29 B01D C45 112.4(4) . . ?
C29 B01D C45A 112.4(5) . . ?
C37 B01D C45 108.8(4) . . ?
C37 B01D C45A 97.0(4) . . ?
Ir01 N1 H1 105.9 . . ?
C11 N1 H1 105.9 . . ?
C11 N1 Ir01 116.1(3) . . ?
C11 N1 Ir 123.5(3) . . ?
C11 N1 C15 106.4(6) . . ?
C15 N1 H1 105.9 . . ?
C15 N1 Ir01 115.7(5) . . ?
C15A N1 Ir 113.6(10) . . ?
C15A N1 C11 120.2(11) . . ?
C2 C1 C6 126.0 . . ?
C2 C1 Ir01 74.3(4) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 126.0 . . ?
C5 C1 Ir01 67.4(4) . . ?
C6 C1 Ir01 123.8(4) . . ?
C1 C2 C7 125.9 . . ?
C1 C2 Ir01 66.4(4) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C7 126.1 . . ?
C3 C2 Ir01 71.2(4) . . ?
C7 C2 Ir01 127.9(4) . . ?
C2 C3 C4 108.1 . . ?
C2 C3 C8 126.0 . . ?
C2 C3 Ir01 70.6(4) . . ?
C4 C3 C8 125.9 . . ?
C4 C3 Ir01 66.8(4) . . ?
C8 C3 Ir01 128.3(4) . . ?
C3 C4 C5 107.9 . . ?
C3 C4 C9 126.0 . . ?
C3 C4 Ir01 74.1(4) . . ?
C5 C4 C9 126.0 . . ?
C5 C4 Ir01 66.9(4) . . ?
C9 C4 Ir01 124.4(4) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 C10 126.0 . . ?
C1 C5 Ir01 71.7(4) . . ?
C4 C5 C10 126.0 . . ?
C4 C5 Ir01 72.4(4) . . ?
C10 C5 Ir01 121.7(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 Ir01 Cl1 82.54(18) . . ?
N1 Ir01 C2 117.3(4) . . ?
N1 Ir01 C3 100.2(3) . . ?
N1 Ir01 N2 86.81(16) . . ?
C1 Ir01 Cl1 122.2(4) . . ?
C1 Ir01 N1 155.2(5) . . ?
C1 Ir01 C2 39.3(3) . . ?
C1 Ir01 C3 65.8(4) . . ?
C1 Ir01 C4 67.6(5) . . ?
C1 Ir01 N2 94.8(4) . . ?
C2 Ir01 Cl1 157.1(4) . . ?
C2 Ir01 C3 38.2(2) . . ?
C3 Ir01 Cl1 132.1(3) . . ?
C4 Ir01 Cl1 96.4(3) . . ?
C4 Ir01 N1 115.2(4) . . ?
C4 Ir01 C2 65.7(4) . . ?
C4 Ir01 C3 39.0(3) . . ?
C4 Ir01 N2 157.4(4) . . ?
C5 Ir01 Cl1 90.2(5) . . ?
C5 Ir01 N1 154.1(4) . . ?
C5 Ir01 C1 40.9(3) . . ?
C5 Ir01 C2 66.9(4) . . ?
C5 Ir01 C3 66.7(4) . . ?
C5 Ir01 C4 40.8(3) . . ?
C5 Ir01 N2 116.7(4) . . ?
N2 Ir01 Cl1 80.84(17) . . ?
N2 Ir01 C2 110.0(4) . . ?
N2 Ir01 C3 146.7(3) . . ?
Cl1 Ir N1 88.6(2) . . ?
Cl1 Ir C1A 141.7(2) . . ?
Cl1 Ir C2A 158.62(19) . . ?
Cl1 Ir C3A 128.18(18) . . ?
Cl1 Ir C4A 103.24(19) . . ?
Cl1 Ir C5A 109.2(2) . . ?
N1 Ir C1A 128.3(3) . . ?
N1 Ir C2A 96.8(2) . . ?
N1 Ir C3A 87.7(2) . . ?
N1 Ir C4A 111.3(2) . . ?
N1 Ir C5A 144.7(3) . . ?
C1A Ir C2A 32.78(7) . . ?
C1A Ir C3A 55.32(12) . . ?
C3A Ir C2A 32.20(8) . . ?
C4A Ir C1A 57.97(12) . . ?
C4A Ir C2A 55.52(13) . . ?
C4A Ir C3A 33.73(9) . . ?
C5A Ir C1A 35.18(7) . . ?
C5A Ir C2A 56.26(12) . . ?
C5A Ir C3A 57.20(13) . . ?
C5A Ir C4A 36.21(8) . . ?
N2 Ir Cl1 94.0(2) . . ?
N2 Ir N1 88.49(18) . . ?
N2 Ir C1A 96.38(17) . . ?
N2 Ir C2A 106.8(2) . . ?
N2 Ir C3A 137.5(2) . . ?
N2 Ir C4A 153.73(19) . . ?
N2 Ir C5A 119.1(2) . . ?
C46A C45A B01D 117.8(7) . . ?
C46A C45A C50A 120.0 . . ?
C50A C45A B01D 122.2(7) . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A C48 120.0 . . ?
C46A C47A C51A 121.5(7) . . ?
C48 C47A C51A 117.7(7) . . ?
C47A C48 H48 120.0 . . ?
C47A C48 C49A 120.0 . . ?
C49A C48 H48 120.0 . . ?
C48 C49A C52A 121.2(8) . . ?
C50A C49A C48 120.0 . . ?
C50A C49A C52A 118.6(8) . . ?
C45A C50A H50A 120.0 . . ?
C49A C50A C45A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
F23A C51A C47A 106.2(10) . . ?
F23A C51A F22A 105.9(8) . . ?
F24A C51A C47A 115.9(10) . . ?
F24A C51A F23A 107.4(8) . . ?
F24A C51A F22A 106.3(8) . . ?
F22A C51A C47A 114.5(10) . . ?
F19A C52A C49A 109.5(11) . . ?
F19A C52A F21A 111.5(14) . . ?
F19A C52A F20A 116.5(14) . . ?
F21A C52A C49A 110.2(12) . . ?
F21A C52A F20A 100.0(15) . . ?
F20A C52A C49A 108.7(11) . . ?
C2A C1A Ir 79.99(16) . . ?
C2A C1A C6A 126.0 . . ?
C5A C1A Ir 65.63(13) . . ?
C5A C1A C2A 107.9 . . ?
C5A C1A C6A 126.1 . . ?
C6A C1A Ir 119.82(15) . . ?
C1A C2A Ir 67.23(13) . . ?
C1A C2A C7A 126.0 . . ?
C3A C2A Ir 71.59(14) . . ?
C3A C2A C1A 108.0 . . ?
C3A C2A C7A 126.0 . . ?
C7A C2A Ir 126.78(12) . . ?
C2A C3A Ir 76.20(13) . . ?
C2A C3A C4A 108.0 . . ?
C2A C3A C8A 126.0 . . ?
C4A C3A Ir 65.01(13) . . ?
C4A C3A C8A 126.0 . . ?
C8A C3A Ir 124.30(13) . . ?
C3A C4A Ir 81.26(16) . . ?
C3A C4A C5A 108.1 . . ?
C3A C4A C9A 126.0 . . ?
C5A C4A Ir 69.15(15) . . ?
C5A C4A C9A 125.9 . . ?
C9A C4A Ir 115.60(14) . . ?
C1A C5A Ir 79.18(14) . . ?
C1A C5A C10A 125.9 . . ?
C4A C5A Ir 74.64(17) . . ?
C4A C5A C1A 108.0 . . ?
C4A C5A C10A 126.1 . . ?
C10A C5A Ir 112.71(18) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10D 109.5 . . ?
C5A C10A H10E 109.5 . . ?
C5A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N1 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
N1 C11 C12 112.3(5) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.7(11) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
N1 C15 H15A 108.8 . . ?
N1 C15 H15B 108.8 . . ?
N1 C15 C14 113.6(10) . . ?
H15A C15 H15B 107.7 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C11 C12 H12C 110.7 . . ?
C11 C12 H12D 110.7 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 C11 114.7(8) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12C C12 H12D 108.8 . . ?
H12A C12 H12B 107.6 . . ?
C13A C12 C11 105.0(11) . . ?
C13A C12 H12C 110.7 . . ?
C13A C12 H12D 110.7 . . ?
C13 C14 C15 111.3(12) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
Ir N2 H2 103.5 . . ?
C16 N2 Ir01 123.1(5) . . ?
C16 N2 C20A 121.4(10) . . ?
C20 N2 Ir 110.4(6) . . ?
C20 N2 H2 103.5 . . ?
C20 N2 C16A 111.4(8) . . ?
C16A N2 Ir 122.2(6) . . ?
C16A N2 H2 103.5 . . ?
C20A N2 Ir01 114.5(7) . . ?
N1 C15A H15C 121.4 . . ?
N1 C15A C14A 117(2) . . ?
C14A C15A H15C 121.4 . . ?
C15A C14A H14C 109.1 . . ?
C15A C14A H14D 109.1 . . ?
C15A C14A C13A 113(3) . . ?
H14C C14A H14D 107.8 . . ?
C13A C14A H14C 109.1 . . ?
C13A C14A H14D 109.1 . . ?
C12 C13A C14A 107(2) . . ?
C12 C13A H13C 110.2 . . ?
C12 C13A H13D 110.2 . . ?
C14A C13A H13C 110.2 . . ?
C14A C13A H13D 110.2 . . ?
H13C C13A H13D 108.5 . . ?
N2 C16 H16 118.6 . . ?
N2 C16 C17 122.8(8) . . ?
C17 C16 H16 118.6 . . ?
N2 C20 H20A 108.9 . . ?
N2 C20 H20B 108.9 . . ?
N2 C20 C19 113.4(12) . . ?
H20A C20 H20B 107.7 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C18C C17 C16 109.2(11) . . ?
C18C C17 H17A 109.8 . . ?
C18C C17 H17B 109.8 . . ?
C20 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C18A C19 C20 106(2) . . ?
C18A C19 H19A 110.5 . . ?
C18A C19 H19B 110.5 . . ?
N2 C16A H16A 108.5 . . ?
N2 C16A H16B 108.5 . . ?
N2 C16A C17A 115.1(11) . . ?
H16A C16A H16B 107.5 . . ?
C17A C16A H16A 108.5 . . ?
C17A C16A H16B 108.5 . . ?
N2 C20A H20C 108.4 . . ?
N2 C20A H20D 108.4 . . ?
N2 C20A C19A 115.6(16) . . ?
H20C C20A H20D 107.4 . . ?
C19A C20A H20C 108.4 . . ?
C19A C20A H20D 108.4 . . ?
C19 C18A H18A 112.1 . . ?
C19 C18A H18B 112.1 . . ?
C19 C18A C17A 98.6(18) . . ?
H18A C18A H18B 109.7 . . ?
C17A C18A H18A 112.1 . . ?
C17A C18A H18B 112.1 . . ?
C16A C17A H17C 109.9 . . ?
C16A C17A H17D 109.9 . . ?
C18A C17A C16A 109(2) . . ?
C18A C17A H17C 109.9 . . ?
C18A C17A H17D 109.9 . . ?
H17C C17A H17D 108.3 . . ?
C20A C19A H19C 111.1 . . ?
C20A C19A H19D 111.1 . . ?
H19C C19A H19D 109.0 . . ?
C18C C19A C20A 103.5(18) . . ?
C18C C19A H19C 111.1 . . ?
C18C C19A H19D 111.1 . . ?
C17 C18C C19A 97.5(15) . . ?
C17 C18C H18C 112.3 . . ?
C17 C18C H18D 112.3 . . ?
C19A C18C H18C 112.3 . . ?
C19A C18C H18D 112.3 . . ?
H18C C18C H18D 109.9 . . ?

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
C21 C22 C23 C24 2.2(7) . . . . ?
C21 C22 C23 C27 -177.0(4) . . . . ?
C21 B01D C45A C46A -32.3(7) . . . . ?
C21 B01D C45A C50A 146.9(4) . . . . ?
C22 C21 C26 C25 0.7(6) . . . . ?
C22 C21 B01D C29 100.4(4) . . . . ?
C22 C21 B01D C37 -139.8(4) . . . . ?
C22 C21 B01D C45 -19.5(6) . . . . ?
C22 C21 B01D C45A -26.7(7) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C22 C23 C27 F1 4.8(13) . . . . ?
C22 C23 C27 F2 121.9(9) . . . . ?
C22 C23 C27 F3 -118.1(12) . . . . ?
C22 C23 C27 F3A -156.8(10) . . . . ?
C22 C23 C27 F2A 79.6(17) . . . . ?
C22 C23 C27 F1A -45.4(13) . . . . ?
C23 C24 C25 C26 -1.9(7) . . . . ?
C23 C24 C25 C28 178.2(5) . . . . ?
C24 C23 C27 F1 -174.4(12) . . . . ?
C24 C23 C27 F2 -57.4(10) . . . . ?
C24 C23 C27 F3 62.7(13) . . . . ?
C24 C23 C27 F3A 24.0(11) . . . . ?
C24 C23 C27 F2A -99.7(17) . . . . ?
C24 C23 C27 F1A 135.4(12) . . . . ?
C24 C25 C26 C21 1.5(7) . . . . ?
C24 C25 C28 F4 123.3(5) . . . . ?
C24 C25 C28 F5 6.9(7) . . . . ?
C24 C25 C28 F6 -122.9(5) . . . . ?
C26 C21 C22 C23 -2.5(6) . . . . ?
C26 C21 B01D C29 -73.8(4) . . . . ?
C26 C21 B01D C37 46.0(5) . . . . ?
C26 C21 B01D C45 166.3(5) . . . . ?
C26 C21 B01D C45A 159.1(6) . . . . ?
C26 C25 C28 F4 -56.6(6) . . . . ?
C26 C25 C28 F5 -173.0(5) . . . . ?
C26 C25 C28 F6 57.2(6) . . . . ?
C27 C23 C24 C25 179.4(4) . . . . ?
C28 C25 C26 C21 -178.6(4) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
C29 C30 C31 C35 177.5(4) . . . . ?
C29 B01D C45A C46A -155.8(5) . . . . ?
C29 B01D C45A C50A 23.4(7) . . . . ?
C30 C29 C34 C33 -1.2(5) . . . . ?
C30 C29 B01D C21 -86.7(4) . . . . ?
C30 C29 B01D C37 151.9(3) . . . . ?
C30 C29 B01D C45 30.4(5) . . . . ?
C30 C29 B01D C45A 44.9(6) . . . . ?
C30 C31 C32 C33 -0.7(6) . . . . ?
C30 C31 C35 F10 -61.1(5) . . . . ?
C30 C31 C35 F11 176.3(4) . . . . ?
C30 C31 C35 F12 55.9(5) . . . . ?
C31 C32 C33 C34 1.5(6) . . . . ?
C31 C32 C33 C36 -174.8(4) . . . . ?
C32 C31 C35 F10 117.6(4) . . . . ?
C32 C31 C35 F11 -5.0(6) . . . . ?
C32 C31 C35 F12 -125.5(4) . . . . ?
C32 C33 C34 C29 -0.5(6) . . . . ?
C32 C33 C36 F7 -143.6(4) . . . . ?
C32 C33 C36 F8 102.4(5) . . . . ?
C32 C33 C36 F9 -17.9(6) . . . . ?
C32 C33 C36 F7A 175.9(16) . . . . ?
C32 C33 C36 F8A 42.6(15) . . . . ?
C32 C33 C36 F9A -66.2(14) . . . . ?
C34 C29 C30 C31 2.1(5) . . . . ?
C34 C29 B01D C21 87.0(4) . . . . ?
C34 C29 B01D C37 -34.4(4) . . . . ?
C34 C29 B01D C45 -156.0(4) . . . . ?
C34 C29 B01D C45A -141.4(5) . . . . ?
C34 C33 C36 F7 40.0(5) . . . . ?
C34 C33 C36 F8 -74.1(5) . . . . ?
C34 C33 C36 F9 165.6(4) . . . . ?
C34 C33 C36 F7A -0.6(17) . . . . ?
C34 C33 C36 F8A -133.8(15) . . . . ?
C34 C33 C36 F9A 117.3(14) . . . . ?
C35 C31 C32 C33 -179.3(4) . . . . ?
C36 C33 C34 C29 175.9(3) . . . . ?
C37 C38 C39 C40 0.3(8) . . . . ?
C37 C38 C39 C43 -179.3(5) . . . . ?
C37 B01D C45A C46A 88.9(5) . . . . ?
C37 B01D C45A C50A -91.9(5) . . . . ?
C38 C37 C42 C41 -1.2(6) . . . . ?
C38 C37 B01D C21 -158.2(4) . . . . ?
C38 C37 B01D C29 -41.7(5) . . . . ?
C38 C37 B01D C45 81.9(5) . . . . ?
C38 C37 B01D C45A 75.3(6) . . . . ?
C38 C39 C40 C41 -0.8(7) . . . . ?
C38 C39 C43 F13 127.3(9) . . . . ?
C38 C39 C43 F14 0.7(11) . . . . ?
C38 C39 C43 F15 -112.3(6) . . . . ?
C38 C39 C43 F13A 83.1(11) . . . . ?
C38 C39 C43 F14A -36.7(10) . . . . ?
C38 C39 C43 F15A -162(2) . . . . ?
C39 C40 C41 C42 0.3(6) . . . . ?
C39 C40 C41 C44 176.9(4) . . . . ?
C40 C39 C43 F13 -52.3(9) . . . . ?
C40 C39 C43 F14 -179.0(9) . . . . ?
C40 C39 C43 F15 68.1(7) . . . . ?
C40 C39 C43 F13A -96.5(10) . . . . ?
C40 C39 C43 F14A 143.6(9) . . . . ?
C40 C39 C43 F15A 19(2) . . . . ?
C40 C41 C42 C37 0.8(6) . . . . ?
C40 C41 C44 F16 -85.6(4) . . . . ?
C40 C41 C44 F17 154.9(4) . . . . ?
C40 C41 C44 F18 32.9(6) . . . . ?
C42 C37 C38 C39 0.7(7) . . . . ?
C42 C37 B01D C21 26.6(5) . . . . ?
C42 C37 B01D C29 143.1(4) . . . . ?
C42 C37 B01D C45 -93.3(5) . . . . ?
C42 C37 B01D C45A -99.9(5) . . . . ?
C42 C41 C44 F16 91.0(4) . . . . ?
C42 C41 C44 F17 -28.4(5) . . . . ?
C42 C41 C44 F18 -150.4(4) . . . . ?
C43 C39 C40 C41 178.9(4) . . . . ?
C44 C41 C42 C37 -175.8(4) . . . . ?
C45 C46 C47 C48A 0.0 . . . . ?
C45 C46 C47 C51 -179.6(7) . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
C46 C45 B01D C21 -36.7(6) . . . . ?
C46 C45 B01D C29 -151.6(4) . . . . ?
C46 C45 B01D C37 86.0(5) . . . . ?
C46 C47 C48A C49 0.0 . . . . ?
C46 C47 C51 F22 -98.5(7) . . . . ?
C46 C47 C51 F23 22.3(9) . . . . ?
C46 C47 C51 F24 140.9(6) . . . . ?
C47 C48A C49 C50 0.0 . . . . ?
C47 C48A C49 C52 178.4(7) . . . . ?
C48A C47 C51 F22 81.9(8) . . . . ?
C48A C47 C51 F23 -157.3(7) . . . . ?
C48A C47 C51 F24 -38.7(8) . . . . ?
C48A C49 C50 C45 0.0 . . . . ?
C48A C49 C52 F19 -83.3(9) . . . . ?
C48A C49 C52 F20 164.2(10) . . . . ?
C48A C49 C52 F21 34.9(9) . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
C50 C45 B01D C21 149.6(4) . . . . ?
C50 C45 B01D C29 34.7(5) . . . . ?
C50 C45 B01D C37 -87.7(5) . . . . ?
C50 C49 C52 F19 95.1(9) . . . . ?
C50 C49 C52 F20 -17.5(12) . . . . ?
C50 C49 C52 F21 -146.7(6) . . . . ?
C51 C47 C48A C49 179.6(7) . . . . ?
C52 C49 C50 C45 -178.4(7) . . . . ?
B01D C21 C22 C23 -177.0(4) . . . . ?
B01D C21 C26 C25 175.4(4) . . . . ?
B01D C29 C30 C31 176.0(3) . . . . ?
B01D C29 C34 C33 -175.3(3) . . . . ?
B01D C37 C38 C39 -174.9(4) . . . . ?
B01D C37 C42 C41 174.2(3) . . . . ?
B01D C45 C46 C47 -173.6(6) . . . . ?
B01D C45 C50 C49 173.8(6) . . . . ?
B01D C45A C46A C47A 179.2(7) . . . . ?
B01D C45A C50A C49A -179.2(7) . . . . ?
N1 C11 C12 C13 -55.7(10) . . . . ?
N1 C11 C12 C13A -55.9(16) . . . . ?
N1 C15 C14 C13 54.2(14) . . . . ?
N1 C15A C14A C13A 39(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C8 -179.9 . . . . ?
C1 C2 C3 Ir01 56.3(5) . . . . ?
C2 C1 C5 C4 0.0 . . . . ?
C2 C1 C5 C10 -180.0 . . . . ?
C2 C1 C5 Ir01 -63.7(4) . . . . ?
C2 C3 C4 C5 0.1 . . . . ?
C2 C3 C4 C9 180.0 . . . . ?
C2 C3 C4 Ir01 58.6(4) . . . . ?
C3 C4 C5 C1 -0.1 . . . . ?
C3 C4 C5 C10 179.9 . . . . ?
C3 C4 C5 Ir01 63.2(4) . . . . ?
C5 C1 C2 C3 0.0 . . . . ?
C5 C1 C2 C7 -180.0 . . . . ?
C5 C1 C2 Ir01 59.3(5) . . . . ?
C6 C1 C2 C3 -179.9 . . . . ?
C6 C1 C2 C7 0.1 . . . . ?
C6 C1 C2 Ir01 -120.7(5) . . . . ?
C6 C1 C5 C4 180.0 . . . . ?
C6 C1 C5 C10 0.0 . . . . ?
C6 C1 C5 Ir01 116.3(4) . . . . ?
C7 C2 C3 C4 180.0 . . . . ?
C7 C2 C3 C8 0.0 . . . . ?
C7 C2 C3 Ir01 -123.7(5) . . . . ?
C8 C3 C4 C5 180.0 . . . . ?
C8 C3 C4 C9 -0.1 . . . . ?
C8 C3 C4 Ir01 -121.5(4) . . . . ?
C9 C4 C5 C1 -180.0 . . . . ?
C9 C4 C5 C10 0.0 . . . . ?
C9 C4 C5 Ir01 -116.7(4) . . . . ?
Ir01 N1 C11 C12 -170.0(4) . . . . ?
Ir01 N1 C15 C14 168.5(8) . . . . ?
Ir01 C1 C2 C3 -59.3(5) . . . . ?
Ir01 C1 C2 C7 120.8(5) . . . . ?
Ir01 C1 C5 C4 63.7(4) . . . . ?
Ir01 C1 C5 C10 -116.3(4) . . . . ?
Ir01 C2 C3 C4 -56.4(5) . . . . ?
Ir01 C2 C3 C8 123.7(5) . . . . ?
Ir01 C3 C4 C5 -58.6(4) . . . . ?
Ir01 C3 C4 C9 121.3(4) . . . . ?
Ir01 C4 C5 C1 -63.2(4) . . . . ?
Ir01 C4 C5 C10 116.8(4) . . . . ?
Ir01 N2 C16 C17 178.8(8) . . . . ?
Ir01 N2 C20A C19A 165(2) . . . . ?
Ir N1 C11 C12 -162.0(4) . . . . ?
Ir N1 C15A C14A 170(2) . . . . ?
Ir C1A C2A C3A -60.20(14) . . . . ?
Ir C1A C2A C7A 119.85(14) . . . . ?
Ir C1A C5A C4A 69.77(18) . . . . ?
Ir C1A C5A C10A -110.30(18) . . . . ?
Ir C2A C3A C4A -57.52(13) . . . . ?
Ir C2A C3A C8A 122.61(13) . . . . ?
Ir C3A C4A C5A -64.60(14) . . . . ?
Ir C3A C4A C9A 115.39(14) . . . . ?
Ir C4A C5A C1A -72.90(16) . . . . ?
Ir C4A C5A C10A 107.17(16) . . . . ?
Ir N2 C20 C19 170.9(10) . . . . ?
Ir N2 C16A C17A 179.6(10) . . . . ?
C45A C46A C47A C48 0.0 . . . . ?
C45A C46A C47A C51A 169.8(10) . . . . ?
C46A C45A C50A C49A 0.0 . . . . ?
C46A C47A C48 C49A 0.0 . . . . ?
C46A C47A C51A F23A 44.4(12) . . . . ?
C46A C47A C51A F24A 163.5(10) . . . . ?
C46A C47A C51A F22A -72.2(13) . . . . ?
C47A C48 C49A C50A 0.0 . . . . ?
C47A C48 C49A C52A 173.9(10) . . . . ?
C48 C47A C51A F23A -145.7(11) . . . . ?
C48 C47A C51A F24A -26.5(13) . . . . ?
C48 C47A C51A F22A 97.8(12) . . . . ?
C48 C49A C50A C45A 0.0 . . . . ?
C48 C49A C52A F19A -103.3(12) . . . . ?
C48 C49A C52A F21A 19.7(17) . . . . ?
C48 C49A C52A F20A 128.4(11) . . . . ?
C50A C45A C46A C47A 0.0 . . . . ?
C50A C49A C52A F19A 70.7(14) . . . . ?
C50A C49A C52A F21A -166.3(12) . . . . ?
C50A C49A C52A F20A -57.6(14) . . . . ?
C51A C47A C48 C49A -170.1(9) . . . . ?
C52A C49A C50A C45A -174.1(10) . . . . ?
C1A C2A C3A Ir 57.49(13) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C8A -179.9 . . . . ?
C2A C1A C5A Ir -69.72(18) . . . . ?
C2A C1A C5A C4A 0.1 . . . . ?
C2A C1A C5A C10A 180.0 . . . . ?
C2A C3A C4A Ir 64.66(14) . . . . ?
C2A C3A C4A C5A 0.1 . . . . ?
C2A C3A C4A C9A -179.9 . . . . ?
C3A C4A C5A Ir 72.83(16) . . . . ?
C3A C4A C5A C1A -0.1 . . . . ?
C3A C4A C5A C10A 180.0 . . . . ?
C5A C1A C2A Ir 60.18(14) . . . . ?
C5A C1A C2A C3A 0.0 . . . . ?
C5A C1A C2A C7A -180.0 . . . . ?
C6A C1A C2A Ir -119.73(14) . . . . ?
C6A C1A C2A C3A -179.9 . . . . ?
C6A C1A C2A C7A 0.1 . . . . ?
C6A C1A C5A Ir 110.20(18) . . . . ?
C6A C1A C5A C4A 180.0 . . . . ?
C6A C1A C5A C10A -0.1 . . . . ?
C7A C2A C3A Ir -122.57(13) . . . . ?
C7A C2A C3A C4A 179.9 . . . . ?
C7A C2A C3A C8A 0.0 . . . . ?
C8A C3A C4A Ir -115.47(14) . . . . ?
C8A C3A C4A C5A 179.9 . . . . ?
C8A C3A C4A C9A -0.1 . . . . ?
C9A C4A C5A Ir -107.16(16) . . . . ?
C9A C4A C5A C1A 179.9 . . . . ?
C9A C4A C5A C10A 0.0 . . . . ?
C11 N1 C15 C14 -60.9(11) . . . . ?
C11 N1 C15A C14A -29(3) . . . . ?
C11 C12 C13A C14A 67(2) . . . . ?
C15 N1 C11 C12 59.7(8) . . . . ?
C12 C13 C14 C15 -44.8(16) . . . . ?
C14 C13 C12 C11 46.1(14) . . . . ?
N2 C16 C17 C18C -19(2) . . . . ?
N2 C20 C19 C18A 66(2) . . . . ?
N2 C16A C17A C18A -58(2) . . . . ?
N2 C20A C19A C18C 51(4) . . . . ?
C15A N1 C11 C12 38.0(17) . . . . ?
C15A C14A C13A C12 -60(3) . . . . ?
C16 N2 C20A C19A -4(4) . . . . ?
C16 C17 C18C C19A 60.7(19) . . . . ?
C20 N2 C16A C17A 45.9(17) . . . . ?
C20 C19 C18A C17A -70(3) . . . . ?
C19 C18A C17A C16A 67(3) . . . . ?
C16A N2 C20 C19 -49.8(15) . . . . ?
C20A N2 C16 C17 -13(3) . . . . ?
C20A C19A C18C C17 -75(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT213_mo_jl211_0m_a       
;
PROBLEM: Atom F20             has ADP max/min Ratio .....        5.1 prolat
RESPONSE: This fluorine atom is part of the BArF4- containing counterion
(which, is of no interest structurally) and has a negligible effect on
the major Ir-containing species.
;
_vrf_PLAT214_mo_jl211_0m_a       
;
PROBLEM: Atom C20A    (Anion/Solvent) ADP max/min Ratio          7.9 prolat
RESPONSE: This carbon atom is part of the N-heterocycle bonded to Ir. This error
persists as the coordinated amine and imine were disordered and modeled over 
two positions.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_jl191_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1537027'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2017-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled Dec 12 2016 15:38:10 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        '[Cp*Ir(H)(imine)2][BArF4]'
_chemical_formula_moiety         'C18 H31.02 Ir N2, C32 H12 B F24'
_chemical_formula_sum            'C50 H43.01 B F24 Ir N2'
_chemical_formula_weight         1330.89
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.7119(15)
_cell_length_b                   12.8605(16)
_cell_length_c                   17.518(2)
_cell_angle_alpha                94.122(3)
_cell_angle_beta                 110.854(3)
_cell_angle_gamma                103.523(3)
_cell_volume                     2563.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.885
_cell_measurement_theta_min      2.203
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0752 before and 0.0409 after correction.
The Ratio of minimum to maximum transmission is 0.7415.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1310
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52810
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.219
_diffrn_reflns_theta_min         1.653
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Apex Duo II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12467
_reflns_number_total             13832
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         3.854
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         13832
_refine_ls_number_restraints     966
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.022
_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)+(0.0501P)²+6.8712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H2)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(C18)=Sof(H18)=FVAR(1)
 Sof(N1)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22)=1-FVAR(2)
 Sof(N3)=Sof(H3)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=FVAR(2)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Sof(F3A)=Sof(F1A)=Sof(F2A)=1-FVAR(4)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(4)
 Fixed Sof: C1(0.68) H1A(0.68) H1B(0.68) H1C(0.68) C2(0.68) C3(0.68) C4(0.68)
 C5(0.68) C6(0.68) H6A(0.68) H6B(0.68) H6C(0.68) C7(0.68) C8(0.68) H8A(0.68)
 H8B(0.68) H8C(0.68) C9(0.68) H9A(0.68) H9B(0.68) H9C(0.68) C10(0.68)
 H10A(0.68) H10B(0.68) H10C(0.68) C27(0.32) C28(0.32) C29(0.32) C30(0.32)
 C31(0.32) C32(0.32) H32A(0.32) H32B(0.32) H32C(0.32) C33(0.32) H33A(0.32)
 H33B(0.32) H33C(0.32) C34(0.32) H34A(0.32) H34B(0.32) H34C(0.32) C35(0.32)
 H35A(0.32) H35B(0.32) H35C(0.32) C36(0.32) H36A(0.32) H36B(0.32) H36C(0.32)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
5.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C38(H38), C40(H40), C42(H42), C46(H46), C48(H48),
 C50(H50), C54(H54), C56(H56), C58(H58), C62(H62), C64(H64), C66(H66)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.15757(2) 0.77793(2) 0.83486(2) 0.02356(5) Uani 1 1 d . U . . .
N2 N 0.1947(4) 0.8804(3) 0.7541(3) 0.0416(8) Uani 1 1 d . U . . .
H2 H 0.275936 0.883498 0.758302 0.050 Uiso 0.322(16) 1 calc R . P A 2
N3 N 0.2645(9) 0.6885(9) 0.8102(6) 0.0360(18) Uani 0.686(19) 1 d . U P B 1
H3 H 0.317223 0.741552 0.791364 0.043 Uiso 0.686(19) 1 calc R . P B 1
C1 C 0.1040(17) 0.9239(9) 0.9739(10) 0.099(6) Uani 0.68 1 d . U P B 1
H1A H 0.186420 0.937419 1.010614 0.148 Uiso 0.68 1 calc GR . P B 1
H1B H 0.055307 0.915564 1.006841 0.148 Uiso 0.68 1 calc GR . P B 1
H1C H 0.094414 0.985197 0.944490 0.148 Uiso 0.68 1 calc GR . P B 1
C2 C 0.0665(9) 0.8204(8) 0.9112(6) 0.0390(19) Uani 0.68 1 d . U P B 1
C3 C -0.0135(11) 0.8004(9) 0.8267(7) 0.038(2) Uani 0.68 1 d . U P B 1
C4 C 0.0288(14) 0.6417(11) 0.8549(7) 0.026(2) Uani 0.68 1 d . U P B 1
C5 C 0.0946(11) 0.7206(8) 0.9279(7) 0.0345(19) Uani 0.68 1 d . U P B 1
C6 C 0.1675(11) 0.6999(12) 1.0131(6) 0.075(4) Uani 0.68 1 d . U P B 1
H6A H 0.202360 0.641395 1.006007 0.112 Uiso 0.68 1 calc GR . P B 1
H6B H 0.116906 0.678918 1.043762 0.112 Uiso 0.68 1 calc GR . P B 1
H6C H 0.229825 0.766209 1.044052 0.112 Uiso 0.68 1 calc GR . P B 1
C7 C -0.0298(14) 0.6894(12) 0.7931(9) 0.030(2) Uani 0.68 1 d . U P B 1
C8 C 0.029(2) 0.5245(11) 0.8484(10) 0.058(4) Uani 0.68 1 d . U P B 1
H8A H 0.014655 0.495540 0.791156 0.088 Uiso 0.68 1 calc GR . P B 1
H8B H -0.032123 0.482781 0.864523 0.088 Uiso 0.68 1 calc GR . P B 1
H8C H 0.105780 0.518887 0.885377 0.088 Uiso 0.68 1 calc GR . P B 1
C9 C -0.1153(16) 0.6306(11) 0.7056(9) 0.065(5) Uani 0.68 1 d . U P B 1
H9A H -0.127809 0.683793 0.668302 0.098 Uiso 0.68 1 calc GR . P B 1
H9B H -0.190343 0.592209 0.707592 0.098 Uiso 0.68 1 calc GR . P B 1
H9C H -0.082373 0.578361 0.685065 0.098 Uiso 0.68 1 calc GR . P B 1
C10 C -0.0704(14) 0.8801(13) 0.7827(12) 0.104(7) Uani 0.68 1 d . U P B 1
H10A H -0.019789 0.953973 0.807440 0.156 Uiso 0.68 1 calc GR . P B 1
H10B H -0.146091 0.872520 0.787734 0.156 Uiso 0.68 1 calc GR . P B 1
H10C H -0.082795 0.866215 0.723928 0.156 Uiso 0.68 1 calc GR . P B 1
C11 C 0.3456(8) 0.6555(8) 0.8797(8) 0.055(3) Uani 0.686(19) 1 d . U P B 1
H11A H 0.304356 0.619848 0.913383 0.065 Uiso 0.686(19) 1 calc R . P B 1
H11B H 0.409398 0.719525 0.915567 0.065 Uiso 0.686(19) 1 calc R . P B 1
C12 C 0.3952(10) 0.5772(10) 0.8441(10) 0.086(4) Uani 0.686(19) 1 d . U P B 1
H12A H 0.411926 0.522002 0.879796 0.103 Uiso 0.686(19) 1 calc R . P B 1
H12B H 0.468301 0.616087 0.838367 0.103 Uiso 0.686(19) 1 calc R . P B 1
C13 C 0.2991(12) 0.5245(12) 0.7592(10) 0.068(4) Uani 0.686(19) 1 d . U P B 1
H13A H 0.332186 0.524087 0.715924 0.082 Uiso 0.686(19) 1 calc R . P B 1
H13B H 0.258956 0.448871 0.759930 0.082 Uiso 0.686(19) 1 calc R . P B 1
C14 C 0.2147(10) 0.5944(10) 0.7433(7) 0.050(3) Uani 0.686(19) 1 d . U P B 1
H14A H 0.202529 0.618895 0.689282 0.060 Uiso 0.686(19) 1 calc R . P B 1
H14B H 0.137875 0.551880 0.741612 0.060 Uiso 0.686(19) 1 calc R . P B 1
C15 C 0.1907(11) 0.8398(8) 0.6708(5) 0.063(3) Uani 0.678(16) 1 d . U P A 1
H15A H 0.110297 0.797140 0.633930 0.075 Uiso 0.678(16) 1 calc R . P A 1
H15B H 0.244332 0.793642 0.675623 0.075 Uiso 0.678(16) 1 calc R . P A 1
C16 C 0.2304(10) 0.9430(8) 0.6369(5) 0.066(3) Uani 0.678(16) 1 d . U P A 1
H16A H 0.314540 0.958927 0.646395 0.079 Uiso 0.678(16) 1 calc R . P A 1
H16B H 0.184149 0.934859 0.576778 0.079 Uiso 0.678(16) 1 calc R . P A 1
C17 C 0.2083(17) 1.0299(14) 0.6847(10) 0.072(4) Uani 0.678(16) 1 d . U P A 1
H17A H 0.131888 1.042591 0.653173 0.087 Uiso 0.678(16) 1 calc R . P A 1
H17B H 0.270971 1.098667 0.698196 0.087 Uiso 0.678(16) 1 calc R . P A 1
C18 C 0.2079(11) 0.9855(11) 0.7641(8) 0.043(2) Uani 0.678(16) 1 d . U P A 1
H18 H 0.216086 1.028302 0.813518 0.052 Uiso 0.678(16) 1 calc R . P A 1
N1 N 0.235(2) 0.673(2) 0.7853(15) 0.040(4) Uani 0.314(19) 1 d . U P B 2
C19 C 0.3393(16) 0.6448(19) 0.8395(14) 0.044(4) Uani 0.314(19) 1 d . U P B 2
H19A H 0.332267 0.629427 0.892278 0.052 Uiso 0.314(19) 1 calc R . P B 2
H19B H 0.411148 0.704689 0.851836 0.052 Uiso 0.314(19) 1 calc R . P B 2
C20 C 0.342(3) 0.543(3) 0.790(2) 0.062(8) Uani 0.314(19) 1 d . U P B 2
H20A H 0.422891 0.548142 0.793802 0.075 Uiso 0.314(19) 1 calc R . P B 2
H20B H 0.313341 0.477354 0.810622 0.075 Uiso 0.314(19) 1 calc R . P B 2
C21 C 0.262(2) 0.541(2) 0.7016(19) 0.071(7) Uani 0.314(19) 1 d . U P B 2
H21A H 0.307912 0.572910 0.669348 0.085 Uiso 0.314(19) 1 calc R . P B 2
H21B H 0.216554 0.465381 0.673920 0.085 Uiso 0.314(19) 1 calc R . P B 2
C22 C 0.186(2) 0.605(2) 0.7104(15) 0.043(4) Uani 0.314(19) 1 d . U P B 2
H22 H 0.111865 0.601216 0.669208 0.051 Uiso 0.314(19) 1 calc R . P B 2
C23 C 0.1244(17) 0.8629(13) 0.6703(11) 0.046(4) Uani 0.322(16) 1 d . U P A 2
H23A H 0.040801 0.842804 0.662679 0.055 Uiso 0.322(16) 1 calc R . P A 2
H23B H 0.138429 0.802507 0.640479 0.055 Uiso 0.322(16) 1 calc R . P A 2
C24 C 0.1543(17) 0.9690(15) 0.6347(11) 0.053(6) Uani 0.322(16) 1 d . U P A 2
H24A H 0.201950 0.962143 0.601535 0.064 Uiso 0.322(16) 1 calc R . P A 2
H24B H 0.081977 0.985698 0.599459 0.064 Uiso 0.322(16) 1 calc R . P A 2
C25 C 0.221(2) 1.053(2) 0.7089(17) 0.040(4) Uani 0.322(16) 1 d . U P A 2
H25A H 0.193891 1.119429 0.703100 0.048 Uiso 0.322(16) 1 calc R . P A 2
H25B H 0.306280 1.072952 0.720496 0.048 Uiso 0.322(16) 1 calc R . P A 2
C26 C 0.194(4) 0.995(3) 0.778(2) 0.068(10) Uani 0.322(16) 1 d . U P A 2
H26A H 0.254153 1.028819 0.833751 0.081 Uiso 0.322(16) 1 calc R . P A 2
H26B H 0.115874 0.997672 0.777363 0.081 Uiso 0.322(16) 1 calc R . P A 2
C27 C -0.021(2) 0.7878(18) 0.7991(11) 0.027(3) Uani 0.32 1 d . U P B 2
C28 C 0.046(2) 0.8344(17) 0.8825(13) 0.035(4) Uani 0.32 1 d . U P B 2
C29 C 0.086(3) 0.752(2) 0.9256(15) 0.038(4) Uani 0.32 1 d . U P B 2
C30 C 0.047(3) 0.654(3) 0.8684(18) 0.027(4) Uani 0.32 1 d . U P B 2
C31 C -0.038(3) 0.676(3) 0.784(2) 0.023(3) Uani 0.32 1 d . U P B 2
C32 C 0.049(4) 0.540(2) 0.8813(19) 0.050(7) Uani 0.32 1 d . U P B 2
H32A H 0.060161 0.503173 0.835290 0.076 Uiso 0.32 1 calc GR . P B 2
H32B H -0.025839 0.501349 0.883591 0.076 Uiso 0.32 1 calc GR . P B 2
H32C H 0.113105 0.542399 0.933535 0.076 Uiso 0.32 1 calc GR . P B 2
C33 C -0.105(3) 0.5927(19) 0.7118(17) 0.044(6) Uani 0.32 1 d . U P B 2
H33A H -0.184462 0.564078 0.709447 0.065 Uiso 0.32 1 calc GR . P B 2
H33B H -0.067000 0.533864 0.715161 0.065 Uiso 0.32 1 calc GR . P B 2
H33C H -0.107520 0.623625 0.661834 0.065 Uiso 0.32 1 calc GR . P B 2
C34 C -0.086(3) 0.848(2) 0.7360(15) 0.060(7) Uani 0.32 1 d . U P B 2
H34A H -0.039096 0.923395 0.746135 0.089 Uiso 0.32 1 calc GR . P B 2
H34B H -0.161134 0.846424 0.740829 0.089 Uiso 0.32 1 calc GR . P B 2
H34C H -0.101033 0.813090 0.680197 0.089 Uiso 0.32 1 calc GR . P B 2
C35 C 0.067(3) 0.946(2) 0.9275(17) 0.074(7) Uani 0.32 1 d . U P B 2
H35A H 0.150091 0.976743 0.962069 0.111 Uiso 0.32 1 calc GR . P B 2
H35B H 0.021018 0.941650 0.962602 0.111 Uiso 0.32 1 calc GR . P B 2
H35C H 0.041770 0.993380 0.886968 0.111 Uiso 0.32 1 calc GR . P B 2
C36 C 0.150(2) 0.756(2) 1.0170(12) 0.062(6) Uani 0.32 1 d . U P B 2
H36A H 0.207887 0.714689 1.025093 0.093 Uiso 0.32 1 calc GR . P B 2
H36B H 0.094328 0.724798 1.041497 0.093 Uiso 0.32 1 calc GR . P B 2
H36C H 0.190545 0.831818 1.043825 0.093 Uiso 0.32 1 calc GR . P B 2
F7 F 0.5311(4) 1.1178(3) 0.2212(4) 0.1143(19) Uani 1 1 d . U . . .
F1 F 0.9078(14) 0.7004(13) 0.5306(7) 0.063(3) Uani 0.61(2) 1 d . U P C 1
F9 F 0.3454(4) 1.0453(3) 0.1715(4) 0.1019(17) Uani 1 1 d . U . . .
F2 F 0.8451(4) 0.6558(9) 0.3994(6) 0.056(3) Uani 0.61(2) 1 d . U P C 1
F8 F 0.4325(7) 1.0738(5) 0.0923(5) 0.154(3) Uani 1 1 d . U . . .
F3 F 0.9489(9) 0.8164(9) 0.4589(7) 0.050(2) Uani 0.61(2) 1 d . U P C 1
F4 F 0.7600(2) 0.9931(2) 0.64117(16) 0.0459(7) Uani 1 1 d . U . . .
F5 F 0.5735(2) 0.96653(18) 0.58422(15) 0.0316(5) Uani 1 1 d . U . . .
F6 F 0.6869(2) 1.07311(19) 0.53939(18) 0.0410(6) Uani 1 1 d . U . . .
F10 F 0.6123(4) 0.8022(4) 0.0207(3) 0.0949(15) Uani 1 1 d . U . . .
F11 F 0.5385(5) 0.6442(4) 0.0389(3) 0.0973(15) Uani 1 1 d . U . . .
F12 F 0.7018(4) 0.7442(4) 0.1295(3) 0.0847(13) Uani 1 1 d . U . . .
F13 F 0.2814(3) 0.3946(4) 0.0195(2) 0.0813(13) Uani 1 1 d . U . . .
F14 F 0.1801(3) 0.2565(2) 0.0520(2) 0.0687(10) Uani 1 1 d . U . . .
F15 F 0.1289(3) 0.4032(2) 0.03978(16) 0.0462(6) Uani 1 1 d . U . . .
F16 F 0.3831(4) 0.2143(3) 0.3344(3) 0.1088(19) Uani 1 1 d . U . . .
F17 F 0.4831(5) 0.3515(4) 0.4290(3) 0.118(2) Uani 1 1 d . U . . .
F18 F 0.5562(4) 0.2978(4) 0.3486(4) 0.123(2) Uani 1 1 d . U . . .
F19 F 0.0556(4) 0.5567(5) 0.4475(4) 0.1138(19) Uani 1 1 d . U . . .
F20 F 0.1873(7) 0.6951(4) 0.5309(3) 0.126(2) Uani 1 1 d . U . . .
F21 F 0.2322(3) 0.5554(3) 0.5003(2) 0.0528(7) Uani 1 1 d . U . . .
C37 C 0.3065(3) 0.7067(3) 0.3158(2) 0.0203(6) Uani 1 1 d . U . . .
C38 C 0.2879(3) 0.6680(3) 0.3843(2) 0.0279(7) Uani 1 1 d . U . . .
H38 H 0.346958 0.643232 0.422815 0.033 Uiso 1 1 calc R . . . .
C39 C 0.1851(3) 0.6648(3) 0.3975(3) 0.0331(8) Uani 1 1 d . U . . .
C40 C 0.0979(3) 0.7024(3) 0.3438(3) 0.0331(8) Uani 1 1 d . U . . .
H40 H 0.028889 0.701997 0.353410 0.040 Uiso 1 1 calc R . . . .
C41 C 0.1139(3) 0.7406(3) 0.2758(3) 0.0307(8) Uani 1 1 d . U . . .
C42 C 0.2148(3) 0.7410(3) 0.2613(2) 0.0254(7) Uani 1 1 d . U . . .
H42 H 0.221917 0.765339 0.212938 0.031 Uiso 1 1 calc R . . . .
C43 C 0.0200(4) 0.7807(4) 0.2160(3) 0.0481(11) Uani 1 1 d . U . . .
C44 C 0.1674(5) 0.6204(5) 0.4691(4) 0.0533(13) Uani 1 1 d . U . . .
C45 C 0.3983(3) 0.5682(3) 0.2685(2) 0.0199(6) Uani 1 1 d . U . . .
C46 C 0.3260(3) 0.5191(3) 0.1867(2) 0.0221(6) Uani 1 1 d . U . . .
H46 H 0.296040 0.563955 0.148457 0.027 Uiso 1 1 calc R . . . .
C47 C 0.2955(3) 0.4080(3) 0.1581(3) 0.0280(7) Uani 1 1 d . U . . .
C48 C 0.3374(4) 0.3400(3) 0.2126(3) 0.0423(10) Uani 1 1 d . U . . .
H48 H 0.318454 0.264150 0.194207 0.051 Uiso 1 1 calc R . . . .
C49 C 0.4076(4) 0.3858(4) 0.2943(3) 0.0436(11) Uani 1 1 d . U . . .
C50 C 0.4380(3) 0.4971(3) 0.3220(3) 0.0304(8) Uani 1 1 d . U . . .
H50 H 0.486831 0.525528 0.378481 0.036 Uiso 1 1 calc R . . . .
C51 C 0.4527(6) 0.3130(5) 0.3534(5) 0.083(2) Uani 1 1 d . U . . .
C52 C 0.2216(5) 0.3656(4) 0.0678(3) 0.0436(10) Uani 1 1 d . U . . .
C53 C 0.4478(3) 0.7678(3) 0.2300(2) 0.0231(6) Uani 1 1 d . U . . .
C54 C 0.4311(4) 0.8710(3) 0.2234(3) 0.0338(8) Uani 1 1 d . U . . .
H54 H 0.398942 0.900969 0.258106 0.041 Uiso 1 1 calc R . . . .
C55 C 0.4606(4) 0.9311(4) 0.1668(4) 0.0481(12) Uani 1 1 d . U . . .
C56 C 0.5110(4) 0.8929(5) 0.1162(3) 0.0510(12) Uani 1 1 d . U . . .
H56 H 0.529536 0.933726 0.077266 0.061 Uiso 1 1 calc R . . . .
C57 C 0.5332(4) 0.7932(4) 0.1245(3) 0.0407(10) Uani 1 1 d . U . . .
C58 C 0.5006(3) 0.7320(3) 0.1793(2) 0.0291(7) Uani 1 1 d . U . . .
H58 H 0.514893 0.662851 0.182350 0.035 Uiso 1 1 calc R . . . .
C59 C 0.5984(6) 0.7475(6) 0.0786(4) 0.0633(15) Uani 1 1 d . U . . .
C60 C 0.4414(6) 1.0398(5) 0.1620(6) 0.081(2) Uani 1 1 d . U . . .
C61 C 0.5440(3) 0.7490(3) 0.3825(2) 0.0202(6) Uani 1 1 d . U . . .
C62 C 0.6478(3) 0.7218(3) 0.3892(2) 0.0234(6) Uani 1 1 d . U . . .
H62 H 0.644640 0.666194 0.349032 0.028 Uiso 1 1 calc R . . . .
C63 C 0.7546(3) 0.7741(3) 0.4531(2) 0.0275(7) Uani 1 1 d . U . . .
C64 C 0.7636(3) 0.8576(3) 0.5129(2) 0.0294(7) Uani 1 1 d . U . . .
H64 H 0.836811 0.894043 0.556124 0.035 Uiso 1 1 calc R . . . .
C65 C 0.6621(3) 0.8856(3) 0.5071(2) 0.0253(7) Uani 1 1 d . U . . .
C66 C 0.5550(3) 0.8319(3) 0.4436(2) 0.0216(6) Uani 1 1 d . U . . .
H66 H 0.486958 0.852024 0.441797 0.026 Uiso 1 1 calc R . . . .
C67 C 0.8636(3) 0.7429(4) 0.4594(3) 0.0368(9) Uani 1 1 d . U . . .
C68 C 0.6707(3) 0.9786(3) 0.5681(2) 0.0306(8) Uani 1 1 d . U . . .
B1 B 0.4232(3) 0.6978(3) 0.2996(2) 0.0183(6) Uani 1 1 d . U . . .
F22 F -0.0612(6) 0.7092(5) 0.1562(5) 0.077(3) Uani 0.671(13) 1 d . U P D 1
F23 F 0.0664(6) 0.8579(6) 0.1730(4) 0.063(2) Uani 0.671(13) 1 d . U P D 1
F24 F -0.0235(12) 0.8411(11) 0.2555(9) 0.058(3) Uani 0.671(13) 1 d . U P D 1
F22A F -0.0952(8) 0.6942(8) 0.2126(9) 0.059(4) Uani 0.329(13) 1 d . U P D 2
F23A F 0.0120(14) 0.765(2) 0.1493(7) 0.094(8) Uani 0.329(13) 1 d . U P D 2
F24A F -0.007(2) 0.855(2) 0.2450(17) 0.063(6) Uani 0.329(13) 1 d . U P D 2
F3A F 0.9578(12) 0.8424(13) 0.4893(15) 0.063(4) Uani 0.39(2) 1 d . U P C 2
F1A F 0.887(2) 0.6797(16) 0.5026(15) 0.057(4) Uani 0.39(2) 1 d . U P C 2
F2A F 0.8625(10) 0.725(2) 0.3829(5) 0.061(5) Uani 0.39(2) 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.101(4) . ?
Ir1 N3 2.106(10) . ?
Ir1 C2 2.173(10) . ?
Ir1 C3 2.216(12) . ?
Ir1 C4 2.242(17) . ?
Ir1 C5 2.160(12) . ?
Ir1 C7 2.208(16) . ?
Ir1 N1 2.15(2) . ?
Ir1 C27 2.17(3) . ?
Ir1 C28 2.11(2) . ?
Ir1 C29 2.11(3) . ?
Ir1 C30 2.13(4) . ?
N2 H2 1.0000 . ?
N2 C15 1.494(9) . ?
N2 C18 1.314(14) . ?
N2 C23 1.388(17) . ?
N2 C26 1.51(3) . ?
N3 H3 1.0000 . ?
N3 C11 1.453(12) . ?
N3 C14 1.465(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.524(12) . ?
C2 C3 1.430(13) . ?
C2 C5 1.433(11) . ?
C3 C7 1.442(16) . ?
C3 C10 1.495(14) . ?
C4 C5 1.421(13) . ?
C4 C7 1.36(2) . ?
C4 C8 1.506(17) . ?
C5 C6 1.532(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.539(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.513(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.521(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.542(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.49(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.542(16) . ?
C18 H18 0.9500 . ?
N1 C19 1.47(3) . ?
N1 C22 1.37(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.53(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.51(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.46(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.56(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.47(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.57(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.40(2) . ?
C27 C31 1.40(3) . ?
C27 C34 1.51(3) . ?
C28 C29 1.43(2) . ?
C28 C35 1.51(3) . ?
C29 C30 1.41(3) . ?
C29 C36 1.51(3) . ?
C30 C31 1.58(4) . ?
C30 C32 1.50(4) . ?
C31 C33 1.44(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
F7 C60 1.363(9) . ?
F1 C67 1.383(10) . ?
F9 C60 1.307(8) . ?
F2 C67 1.394(7) . ?
F8 C60 1.302(10) . ?
F3 C67 1.263(10) . ?
F4 C68 1.339(4) . ?
F5 C68 1.340(5) . ?
F6 C68 1.348(5) . ?
F10 C59 1.312(6) . ?
F11 C59 1.359(8) . ?
F12 C59 1.313(8) . ?
F13 C52 1.343(5) . ?
F14 C52 1.349(5) . ?
F15 C52 1.323(6) . ?
F16 C51 1.308(7) . ?
F17 C51 1.265(10) . ?
F18 C51 1.404(10) . ?
F19 C44 1.365(7) . ?
F20 C44 1.303(7) . ?
F21 C44 1.320(6) . ?
C37 C38 1.406(5) . ?
C37 C42 1.405(5) . ?
C37 B1 1.633(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(5) . ?
C39 C40 1.387(6) . ?
C39 C44 1.481(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(6) . ?
C41 C42 1.392(5) . ?
C41 C43 1.505(6) . ?
C42 H42 0.9500 . ?
C43 F22 1.286(7) . ?
C43 F23 1.432(8) . ?
C43 F24 1.335(10) . ?
C43 F22A 1.598(13) . ?
C43 F23A 1.135(13) . ?
C43 F24A 1.22(2) . ?
C45 C46 1.400(5) . ?
C45 C50 1.404(5) . ?
C45 B1 1.635(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(5) . ?
C47 C48 1.391(6) . ?
C47 C52 1.504(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(7) . ?
C49 C50 1.393(6) . ?
C49 C51 1.499(6) . ?
C50 H50 0.9500 . ?
C53 C54 1.399(5) . ?
C53 C58 1.400(5) . ?
C53 B1 1.640(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.400(6) . ?
C55 C56 1.389(8) . ?
C55 C60 1.477(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(7) . ?
C57 C58 1.398(5) . ?
C57 C59 1.521(7) . ?
C58 H58 0.9500 . ?
C61 C62 1.410(4) . ?
C61 C66 1.401(5) . ?
C61 B1 1.644(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(5) . ?
C63 C64 1.400(6) . ?
C63 C67 1.501(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(5) . ?
C65 C66 1.392(5) . ?
C65 C68 1.502(5) . ?
C66 H66 0.9500 . ?
C67 F3A 1.444(15) . ?
C67 F1A 1.167(17) . ?
C67 F2A 1.337(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N3 88.4(4) . . ?
N2 Ir1 C2 120.3(3) . . ?
N2 Ir1 C3 100.3(3) . . ?
N2 Ir1 C4 147.5(3) . . ?
N2 Ir1 C5 158.9(3) . . ?
N2 Ir1 C7 113.5(5) . . ?
N2 Ir1 N1 85.6(8) . . ?
N2 Ir1 C27 93.8(6) . . ?
N2 Ir1 C28 108.3(5) . . ?
N2 Ir1 C29 147.1(6) . . ?
N2 Ir1 C30 153.6(7) . . ?
N3 Ir1 C2 150.0(4) . . ?
N3 Ir1 C3 153.3(4) . . ?
N3 Ir1 C4 98.4(6) . . ?
N3 Ir1 C5 112.3(4) . . ?
N3 Ir1 C7 115.4(5) . . ?
C2 Ir1 C3 38.0(3) . . ?
C2 Ir1 C4 62.9(5) . . ?
C2 Ir1 C7 63.7(5) . . ?
C3 Ir1 C4 61.3(5) . . ?
C5 Ir1 C2 38.6(3) . . ?
C5 Ir1 C3 63.3(4) . . ?
C5 Ir1 C4 37.6(4) . . ?
C5 Ir1 C7 62.6(5) . . ?
C7 Ir1 C3 38.1(5) . . ?
C7 Ir1 C4 35.5(6) . . ?
N1 Ir1 C27 132.6(8) . . ?
C28 Ir1 N1 162.2(10) . . ?
C28 Ir1 C27 38.3(7) . . ?
C28 Ir1 C30 66.2(11) . . ?
C29 Ir1 N1 127.3(10) . . ?
C29 Ir1 C27 64.9(9) . . ?
C29 Ir1 C28 39.6(7) . . ?
C29 Ir1 C30 39.0(10) . . ?
C30 Ir1 N1 96.4(13) . . ?
C30 Ir1 C27 65.6(10) . . ?
Ir1 N2 H2 107.1 . . ?
C15 N2 Ir1 123.5(4) . . ?
C18 N2 Ir1 125.1(6) . . ?
C18 N2 C15 110.7(7) . . ?
C23 N2 Ir1 122.6(7) . . ?
C23 N2 H2 107.1 . . ?
C23 N2 C26 99.3(18) . . ?
C26 N2 Ir1 112.6(13) . . ?
C26 N2 H2 107.1 . . ?
Ir1 N3 H3 103.4 . . ?
C11 N3 Ir1 117.9(7) . . ?
C11 N3 H3 103.4 . . ?
C11 N3 C14 105.4(8) . . ?
C14 N3 Ir1 120.9(6) . . ?
C14 N3 H3 103.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 Ir1 127.1(9) . . ?
C3 C2 Ir1 72.6(6) . . ?
C3 C2 C1 126.5(11) . . ?
C3 C2 C5 106.6(8) . . ?
C5 C2 Ir1 70.2(6) . . ?
C5 C2 C1 126.6(11) . . ?
C2 C3 Ir1 69.4(6) . . ?
C2 C3 C7 107.3(10) . . ?
C2 C3 C10 125.7(11) . . ?
C7 C3 Ir1 70.7(8) . . ?
C7 C3 C10 127.0(13) . . ?
C10 C3 Ir1 126.0(10) . . ?
C5 C4 Ir1 68.1(7) . . ?
C5 C4 C8 124.1(12) . . ?
C7 C4 Ir1 70.9(10) . . ?
C7 C4 C5 109.5(12) . . ?
C7 C4 C8 126.4(12) . . ?
C8 C4 Ir1 125.8(13) . . ?
C2 C5 Ir1 71.2(6) . . ?
C2 C5 C6 125.2(10) . . ?
C4 C5 Ir1 74.3(8) . . ?
C4 C5 C2 107.6(10) . . ?
C4 C5 C6 126.5(10) . . ?
C6 C5 Ir1 127.1(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 Ir1 71.3(7) . . ?
C3 C7 C9 125.1(13) . . ?
C4 C7 Ir1 73.6(10) . . ?
C4 C7 C3 108.6(11) . . ?
C4 C7 C9 125.6(13) . . ?
C9 C7 Ir1 128.5(13) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 110.3 . . ?
N3 C11 H11B 110.3 . . ?
N3 C11 C12 107.1(9) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C11 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
C11 C12 C13 104.5(8) . . ?
H12A C12 H12B 108.9 . . ?
C13 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 C12 104.9(8) . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
N3 C14 C13 108.6(9) . . ?
N3 C14 H14A 110.0 . . ?
N3 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
N2 C15 H15A 110.8 . . ?
N2 C15 H15B 110.8 . . ?
N2 C15 C16 105.0(7) . . ?
H15A C15 H15B 108.8 . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 109.0 . . ?
C17 C16 C15 104.1(9) . . ?
C17 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C16 C17 H17A 110.9 . . ?
C16 C17 H17B 110.9 . . ?
C16 C17 C18 104.0(11) . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
N2 C18 C17 110.6(10) . . ?
N2 C18 H18 124.7 . . ?
C17 C18 H18 124.7 . . ?
C19 N1 Ir1 120.8(14) . . ?
C22 N1 Ir1 127.5(15) . . ?
C22 N1 C19 109.9(18) . . ?
N1 C19 H19A 110.8 . . ?
N1 C19 H19B 110.8 . . ?
N1 C19 C20 104.6(18) . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C19 C20 H20A 110.7 . . ?
C19 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C21 C20 C19 105.1(18) . . ?
C21 C20 H20A 110.7 . . ?
C21 C20 H20B 110.7 . . ?
C20 C21 H21A 111.0 . . ?
C20 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C22 C21 C20 103.7(19) . . ?
C22 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
N1 C22 C21 111(2) . . ?
N1 C22 H22 124.3 . . ?
C21 C22 H22 124.3 . . ?
N2 C23 H23A 109.9 . . ?
N2 C23 H23B 109.9 . . ?
N2 C23 C24 109.0(12) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C23 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 109.0 . . ?
C25 C24 C23 104.0(17) . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C24 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
C24 C25 C26 102(2) . . ?
H25A C25 H25B 109.3 . . ?
C26 C25 H25A 111.4 . . ?
C26 C25 H25B 111.4 . . ?
N2 C26 C25 103(2) . . ?
N2 C26 H26A 111.3 . . ?
N2 C26 H26B 111.3 . . ?
C25 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C28 C27 Ir1 68.6(13) . . ?
C28 C27 C34 123(2) . . ?
C31 C27 Ir1 78.4(18) . . ?
C31 C27 C28 113(2) . . ?
C31 C27 C34 123(2) . . ?
C34 C27 Ir1 129.4(19) . . ?
C27 C28 Ir1 73.1(13) . . ?
C27 C28 C29 108.2(18) . . ?
C27 C28 C35 130(2) . . ?
C29 C28 Ir1 70.1(13) . . ?
C29 C28 C35 122(2) . . ?
C35 C28 Ir1 128.1(19) . . ?
C28 C29 Ir1 70.3(13) . . ?
C28 C29 C36 129(2) . . ?
C30 C29 Ir1 71(2) . . ?
C30 C29 C28 109(2) . . ?
C30 C29 C36 121(2) . . ?
C36 C29 Ir1 128(2) . . ?
C29 C30 Ir1 69.7(19) . . ?
C29 C30 C31 106(2) . . ?
C29 C30 C32 131(2) . . ?
C31 C30 Ir1 76(2) . . ?
C32 C30 Ir1 132(3) . . ?
C32 C30 C31 120(3) . . ?
C27 C31 Ir1 65.7(17) . . ?
C27 C31 C30 103(2) . . ?
C27 C31 C33 134(3) . . ?
C30 C31 Ir1 62.4(19) . . ?
C33 C31 Ir1 130(3) . . ?
C33 C31 C30 123(3) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 B1 119.4(3) . . ?
C42 C37 C38 115.6(3) . . ?
C42 C37 B1 124.7(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.1(4) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C44 120.4(4) . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 C44 118.9(4) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.4(3) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 C42 120.9(4) . . ?
C40 C41 C43 119.4(4) . . ?
C42 C41 C43 119.7(4) . . ?
C37 C42 H42 118.9 . . ?
C41 C42 C37 122.2(4) . . ?
C41 C42 H42 118.9 . . ?
C41 C43 F22A 100.8(5) . . ?
F22 C43 C41 116.4(4) . . ?
F22 C43 F23 102.5(6) . . ?
F22 C43 F24 112.2(8) . . ?
F23 C43 C41 111.9(4) . . ?
F24 C43 C41 111.6(8) . . ?
F24 C43 F23 100.7(7) . . ?
F23A C43 C41 113.6(7) . . ?
F23A C43 F22A 101.3(12) . . ?
F23A C43 F24A 124.6(17) . . ?
F24A C43 C41 116.4(14) . . ?
F24A C43 F22A 91.5(14) . . ?
F19 C44 C39 111.5(5) . . ?
F20 C44 F19 106.9(5) . . ?
F20 C44 F21 106.1(5) . . ?
F20 C44 C39 113.5(5) . . ?
F21 C44 F19 103.3(5) . . ?
F21 C44 C39 114.7(4) . . ?
C46 C45 C50 115.3(3) . . ?
C46 C45 B1 121.1(3) . . ?
C50 C45 B1 123.4(3) . . ?
C45 C46 H46 118.2 . . ?
C47 C46 C45 123.6(3) . . ?
C47 C46 H46 118.2 . . ?
C46 C47 C52 118.6(4) . . ?
C48 C47 C46 119.6(4) . . ?
C48 C47 C52 121.8(4) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 C47 118.2(4) . . ?
C49 C48 H48 120.9 . . ?
C48 C49 C50 121.7(4) . . ?
C48 C49 C51 118.5(5) . . ?
C50 C49 C51 119.8(5) . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.6(4) . . ?
C49 C50 H50 119.2 . . ?
F16 C51 F18 103.3(6) . . ?
F16 C51 C49 113.4(5) . . ?
F17 C51 F16 111.2(7) . . ?
F17 C51 F18 103.7(6) . . ?
F17 C51 C49 114.6(6) . . ?
F18 C51 C49 109.6(6) . . ?
F13 C52 F14 107.9(4) . . ?
F13 C52 C47 111.9(4) . . ?
F14 C52 C47 112.0(4) . . ?
F15 C52 F13 105.2(5) . . ?
F15 C52 F14 106.1(4) . . ?
F15 C52 C47 113.2(3) . . ?
C54 C53 C58 115.4(3) . . ?
C54 C53 B1 123.4(3) . . ?
C58 C53 B1 120.8(3) . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.6(4) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 C60 119.7(6) . . ?
C56 C55 C54 121.9(4) . . ?
C56 C55 C60 118.4(5) . . ?
C55 C56 H56 121.3 . . ?
C57 C56 C55 117.4(4) . . ?
C57 C56 H56 121.3 . . ?
C56 C57 C58 120.5(4) . . ?
C56 C57 C59 122.4(4) . . ?
C58 C57 C59 117.0(4) . . ?
C53 C58 H58 118.4 . . ?
C57 C58 C53 123.1(4) . . ?
C57 C58 H58 118.4 . . ?
F10 C59 F11 105.6(5) . . ?
F10 C59 F12 108.4(5) . . ?
F10 C59 C57 113.1(5) . . ?
F11 C59 C57 111.1(5) . . ?
F12 C59 F11 106.7(6) . . ?
F12 C59 C57 111.6(5) . . ?
F7 C60 C55 111.8(5) . . ?
F9 C60 F7 106.8(7) . . ?
F9 C60 C55 112.8(5) . . ?
F8 C60 F7 104.8(6) . . ?
F8 C60 F9 104.6(6) . . ?
F8 C60 C55 115.3(8) . . ?
C62 C61 B1 120.4(3) . . ?
C66 C61 C62 116.2(3) . . ?
C66 C61 B1 122.8(3) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.8(3) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 C64 121.0(3) . . ?
C62 C63 C67 120.7(4) . . ?
C64 C63 C67 118.2(3) . . ?
C63 C64 H64 121.0 . . ?
C65 C64 C63 118.0(3) . . ?
C65 C64 H64 121.0 . . ?
C64 C65 C66 120.8(3) . . ?
C64 C65 C68 118.8(3) . . ?
C66 C65 C68 120.3(3) . . ?
C61 C66 H66 118.8 . . ?
C65 C66 C61 122.3(3) . . ?
C65 C66 H66 118.8 . . ?
F1 C67 F2 100.2(8) . . ?
F1 C67 C63 111.7(7) . . ?
F2 C67 C63 114.1(4) . . ?
F3 C67 F1 105.5(9) . . ?
F3 C67 F2 106.3(5) . . ?
F3 C67 C63 117.4(6) . . ?
F3A C67 C63 106.1(7) . . ?
F1A C67 C63 115.3(11) . . ?
F1A C67 F3A 109.7(14) . . ?
F1A C67 F2A 118.5(11) . . ?
F2A C67 C63 108.0(5) . . ?
F2A C67 F3A 97.0(9) . . ?
F4 C68 F5 106.7(3) . . ?
F4 C68 F6 106.5(3) . . ?
F4 C68 C65 113.0(3) . . ?
F5 C68 F6 106.0(3) . . ?
F5 C68 C65 112.7(3) . . ?
F6 C68 C65 111.4(3) . . ?
C37 B1 C45 104.3(3) . . ?
C37 B1 C53 113.9(3) . . ?
C37 B1 C61 112.2(3) . . ?
C45 B1 C53 110.4(3) . . ?
C45 B1 C61 113.4(3) . . ?
C53 B1 C61 102.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N2 C15 C16 -177.0(6) . . . . ?
Ir1 N2 C18 C17 -168.1(9) . . . . ?
Ir1 N2 C23 C24 163.6(11) . . . . ?
Ir1 N2 C26 C25 -179.3(17) . . . . ?
Ir1 N3 C11 C12 170.3(8) . . . . ?
Ir1 N3 C14 C13 -160.0(10) . . . . ?
Ir1 C2 C3 C7 60.8(10) . . . . ?
Ir1 C2 C3 C10 -120.1(14) . . . . ?
Ir1 C2 C5 C4 -65.9(10) . . . . ?
Ir1 C2 C5 C6 122.6(13) . . . . ?
Ir1 C3 C7 C4 64.6(13) . . . . ?
Ir1 C3 C7 C9 -124.4(18) . . . . ?
Ir1 C4 C5 C2 63.8(8) . . . . ?
Ir1 C4 C5 C6 -124.9(14) . . . . ?
Ir1 C4 C7 C3 -63.1(11) . . . . ?
Ir1 C4 C7 C9 125.9(19) . . . . ?
Ir1 N1 C19 C20 161.5(19) . . . . ?
Ir1 N1 C22 C21 -175(2) . . . . ?
Ir1 C27 C28 C29 -61.7(18) . . . . ?
Ir1 C27 C28 C35 126(3) . . . . ?
Ir1 C27 C31 C30 51(2) . . . . ?
Ir1 C27 C31 C33 -123(5) . . . . ?
Ir1 C28 C29 C30 -61(2) . . . . ?
Ir1 C28 C29 C36 123(3) . . . . ?
Ir1 C29 C30 C31 -68(3) . . . . ?
Ir1 C29 C30 C32 129(5) . . . . ?
Ir1 C30 C31 C27 -53(2) . . . . ?
Ir1 C30 C31 C33 122(4) . . . . ?
N2 C15 C16 C17 -21.6(12) . . . . ?
N2 C23 C24 C25 -15(2) . . . . ?
N3 C11 C12 C13 -28.0(16) . . . . ?
C1 C2 C3 Ir1 123.7(12) . . . . ?
C1 C2 C3 C7 -175.5(13) . . . . ?
C1 C2 C3 C10 4(2) . . . . ?
C1 C2 C5 Ir1 -122.1(12) . . . . ?
C1 C2 C5 C4 172.0(13) . . . . ?
C1 C2 C5 C6 0.6(19) . . . . ?
C2 C3 C7 Ir1 -60.0(8) . . . . ?
C2 C3 C7 C4 4.6(18) . . . . ?
C2 C3 C7 C9 175.6(15) . . . . ?
C3 C2 C5 Ir1 64.0(7) . . . . ?
C3 C2 C5 C4 -1.9(14) . . . . ?
C3 C2 C5 C6 -173.4(12) . . . . ?
C5 C2 C3 Ir1 -62.4(8) . . . . ?
C5 C2 C3 C7 -1.5(14) . . . . ?
C5 C2 C3 C10 177.5(13) . . . . ?
C5 C4 C7 Ir1 57.2(12) . . . . ?
C5 C4 C7 C3 -6(2) . . . . ?
C5 C4 C7 C9 -176.9(16) . . . . ?
C7 C4 C5 Ir1 -58.9(13) . . . . ?
C7 C4 C5 C2 4.9(18) . . . . ?
C7 C4 C5 C6 176.3(15) . . . . ?
C8 C4 C5 Ir1 119.3(17) . . . . ?
C8 C4 C5 C2 -176.9(16) . . . . ?
C8 C4 C5 C6 -6(3) . . . . ?
C8 C4 C7 Ir1 -120.9(19) . . . . ?
C8 C4 C7 C3 176.0(17) . . . . ?
C8 C4 C7 C9 5(3) . . . . ?
C10 C3 C7 Ir1 121.0(14) . . . . ?
C10 C3 C7 C4 -174.4(15) . . . . ?
C10 C3 C7 C9 -3(3) . . . . ?
C11 N3 C14 C13 -23.1(15) . . . . ?
C11 C12 C13 C14 13.2(17) . . . . ?
C12 C13 C14 N3 5.7(16) . . . . ?
C14 N3 C11 C12 31.8(14) . . . . ?
C15 N2 C18 C17 3.0(14) . . . . ?
C15 C16 C17 C18 22.8(14) . . . . ?
C16 C17 C18 N2 -17.0(16) . . . . ?
C18 N2 C15 C16 11.8(11) . . . . ?
N1 C19 C20 C21 17(3) . . . . ?
C19 N1 C22 C21 -10(3) . . . . ?
C19 C20 C21 C22 -22(3) . . . . ?
C20 C21 C22 N1 21(3) . . . . ?
C22 N1 C19 C20 -5(3) . . . . ?
C23 N2 C26 C25 -48(3) . . . . ?
C23 C24 C25 C26 -15(3) . . . . ?
C24 C25 C26 N2 39(3) . . . . ?
C26 N2 C23 C24 39(2) . . . . ?
C27 C28 C29 Ir1 63.6(17) . . . . ?
C27 C28 C29 C30 3(3) . . . . ?
C27 C28 C29 C36 -173(3) . . . . ?
C28 C27 C31 Ir1 -60.6(19) . . . . ?
C28 C27 C31 C30 -9(4) . . . . ?
C28 C27 C31 C33 176(4) . . . . ?
C28 C29 C30 Ir1 60(2) . . . . ?
C28 C29 C30 C31 -8(4) . . . . ?
C28 C29 C30 C32 -170(4) . . . . ?
C29 C30 C31 Ir1 64(2) . . . . ?
C29 C30 C31 C27 10(4) . . . . ?
C29 C30 C31 C33 -174(4) . . . . ?
C31 C27 C28 Ir1 67(2) . . . . ?
C31 C27 C28 C29 5(3) . . . . ?
C31 C27 C28 C35 -168(3) . . . . ?
C32 C30 C31 Ir1 -132(4) . . . . ?
C32 C30 C31 C27 175(3) . . . . ?
C32 C30 C31 C33 -9(6) . . . . ?
C34 C27 C28 Ir1 -124(3) . . . . ?
C34 C27 C28 C29 174(3) . . . . ?
C34 C27 C28 C35 2(4) . . . . ?
C34 C27 C31 Ir1 130(3) . . . . ?
C34 C27 C31 C30 -179(3) . . . . ?
C34 C27 C31 C33 6(6) . . . . ?
C35 C28 C29 Ir1 -123(2) . . . . ?
C35 C28 C29 C30 176(3) . . . . ?
C35 C28 C29 C36 0(4) . . . . ?
C36 C29 C30 Ir1 -123(3) . . . . ?
C36 C29 C30 C31 168(3) . . . . ?
C36 C29 C30 C32 6(6) . . . . ?
C37 C38 C39 C40 -1.4(6) . . . . ?
C37 C38 C39 C44 178.2(4) . . . . ?
C38 C37 C42 C41 2.3(5) . . . . ?
C38 C37 B1 C45 71.5(4) . . . . ?
C38 C37 B1 C53 -168.0(3) . . . . ?
C38 C37 B1 C61 -51.7(4) . . . . ?
C38 C39 C40 C41 1.6(6) . . . . ?
C38 C39 C44 F19 -138.0(5) . . . . ?
C38 C39 C44 F20 101.2(6) . . . . ?
C38 C39 C44 F21 -21.0(7) . . . . ?
C39 C40 C41 C42 0.2(6) . . . . ?
C39 C40 C41 C43 179.4(4) . . . . ?
C40 C39 C44 F19 41.6(7) . . . . ?
C40 C39 C44 F20 -79.2(7) . . . . ?
C40 C39 C44 F21 158.6(4) . . . . ?
C40 C41 C42 C37 -2.2(6) . . . . ?
C40 C41 C43 F22 -88.2(8) . . . . ?
C40 C41 C43 F23 154.4(5) . . . . ?
C40 C41 C43 F24 42.3(9) . . . . ?
C40 C41 C43 F22A -39.2(7) . . . . ?
C40 C41 C43 F23A -146.7(16) . . . . ?
C40 C41 C43 F24A 57.9(17) . . . . ?
C42 C37 C38 C39 -0.5(5) . . . . ?
C42 C37 B1 C45 -101.8(4) . . . . ?
C42 C37 B1 C53 18.7(5) . . . . ?
C42 C37 B1 C61 135.0(3) . . . . ?
C42 C41 C43 F22 90.9(8) . . . . ?
C42 C41 C43 F23 -26.4(6) . . . . ?
C42 C41 C43 F24 -138.5(8) . . . . ?
C42 C41 C43 F22A 139.9(6) . . . . ?
C42 C41 C43 F23A 32.4(17) . . . . ?
C42 C41 C43 F24A -123.0(16) . . . . ?
C43 C41 C42 C37 178.6(4) . . . . ?
C44 C39 C40 C41 -178.1(4) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C45 C46 C47 C52 -177.3(3) . . . . ?
C46 C45 C50 C49 0.5(5) . . . . ?
C46 C45 B1 C37 79.6(4) . . . . ?
C46 C45 B1 C53 -43.2(4) . . . . ?
C46 C45 B1 C61 -157.9(3) . . . . ?
C46 C47 C48 C49 0.7(6) . . . . ?
C46 C47 C52 F13 70.7(5) . . . . ?
C46 C47 C52 F14 -168.0(4) . . . . ?
C46 C47 C52 F15 -48.0(5) . . . . ?
C47 C48 C49 C50 -1.1(7) . . . . ?
C47 C48 C49 C51 179.8(5) . . . . ?
C48 C47 C52 F13 -106.8(5) . . . . ?
C48 C47 C52 F14 14.5(6) . . . . ?
C48 C47 C52 F15 134.5(4) . . . . ?
C48 C49 C50 C45 0.5(7) . . . . ?
C48 C49 C51 F16 -29.6(10) . . . . ?
C48 C49 C51 F17 -158.7(6) . . . . ?
C48 C49 C51 F18 85.2(6) . . . . ?
C50 C45 C46 C47 -0.9(5) . . . . ?
C50 C45 B1 C37 -94.7(4) . . . . ?
C50 C45 B1 C53 142.5(3) . . . . ?
C50 C45 B1 C61 27.8(4) . . . . ?
C50 C49 C51 F16 151.3(7) . . . . ?
C50 C49 C51 F17 22.2(9) . . . . ?
C50 C49 C51 F18 -93.9(7) . . . . ?
C51 C49 C50 C45 179.6(5) . . . . ?
C52 C47 C48 C49 178.3(4) . . . . ?
C53 C54 C55 C56 -1.9(7) . . . . ?
C53 C54 C55 C60 180.0(5) . . . . ?
C54 C53 C58 C57 -1.0(6) . . . . ?
C54 C53 B1 C37 39.6(5) . . . . ?
C54 C53 B1 C45 156.6(3) . . . . ?
C54 C53 B1 C61 -82.1(4) . . . . ?
C54 C55 C56 C57 -1.1(8) . . . . ?
C54 C55 C60 F7 82.9(7) . . . . ?
C54 C55 C60 F9 -37.5(9) . . . . ?
C54 C55 C60 F8 -157.6(6) . . . . ?
C55 C56 C57 C58 2.9(7) . . . . ?
C55 C56 C57 C59 -174.1(5) . . . . ?
C56 C55 C60 F7 -95.3(8) . . . . ?
C56 C55 C60 F9 144.3(7) . . . . ?
C56 C55 C60 F8 24.2(9) . . . . ?
C56 C57 C58 C53 -1.9(7) . . . . ?
C56 C57 C59 F10 -11.2(9) . . . . ?
C56 C57 C59 F11 -129.7(6) . . . . ?
C56 C57 C59 F12 111.4(6) . . . . ?
C58 C53 C54 C55 2.9(6) . . . . ?
C58 C53 B1 C37 -148.0(3) . . . . ?
C58 C53 B1 C45 -31.0(4) . . . . ?
C58 C53 B1 C61 90.3(4) . . . . ?
C58 C57 C59 F10 171.7(5) . . . . ?
C58 C57 C59 F11 53.1(7) . . . . ?
C58 C57 C59 F12 -65.8(7) . . . . ?
C59 C57 C58 C53 175.3(5) . . . . ?
C60 C55 C56 C57 177.0(5) . . . . ?
C61 C62 C63 C64 -1.0(6) . . . . ?
C61 C62 C63 C67 179.4(4) . . . . ?
C62 C61 C66 C65 0.9(5) . . . . ?
C62 C61 B1 C37 161.5(3) . . . . ?
C62 C61 B1 C45 43.6(4) . . . . ?
C62 C61 B1 C53 -75.7(4) . . . . ?
C62 C63 C64 C65 0.9(6) . . . . ?
C62 C63 C67 F1 -115.9(9) . . . . ?
C62 C63 C67 F2 -3.2(9) . . . . ?
C62 C63 C67 F3 122.1(7) . . . . ?
C62 C63 C67 F3A 143.7(11) . . . . ?
C62 C63 C67 F1A -94.7(15) . . . . ?
C62 C63 C67 F2A 40.5(13) . . . . ?
C63 C64 C65 C66 0.1(6) . . . . ?
C63 C64 C65 C68 -177.1(4) . . . . ?
C64 C63 C67 F1 64.6(9) . . . . ?
C64 C63 C67 F2 177.2(7) . . . . ?
C64 C63 C67 F3 -57.5(8) . . . . ?
C64 C63 C67 F3A -35.8(11) . . . . ?
C64 C63 C67 F1A 85.8(15) . . . . ?
C64 C63 C67 F2A -139.0(12) . . . . ?
C64 C65 C66 C61 -1.0(6) . . . . ?
C64 C65 C68 F4 -28.3(5) . . . . ?
C64 C65 C68 F5 -149.4(3) . . . . ?
C64 C65 C68 F6 91.6(4) . . . . ?
C66 C61 C62 C63 0.2(5) . . . . ?
C66 C61 B1 C37 -27.7(4) . . . . ?
C66 C61 B1 C45 -145.6(3) . . . . ?
C66 C61 B1 C53 95.2(3) . . . . ?
C66 C65 C68 F4 154.5(4) . . . . ?
C66 C65 C68 F5 33.4(5) . . . . ?
C66 C65 C68 F6 -85.6(4) . . . . ?
C67 C63 C64 C65 -179.6(4) . . . . ?
C68 C65 C66 C61 176.2(3) . . . . ?
B1 C37 C38 C39 -174.4(3) . . . . ?
B1 C37 C42 C41 175.9(3) . . . . ?
B1 C45 C46 C47 -175.7(3) . . . . ?
B1 C45 C50 C49 175.2(4) . . . . ?
B1 C53 C54 C55 175.6(4) . . . . ?
B1 C53 C58 C57 -174.0(4) . . . . ?
B1 C61 C62 C63 171.6(3) . . . . ?
B1 C61 C66 C65 -170.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_mo_jl191_0m_a       
;
PROBLEM: Check Calcd Residual Density  2.30A From     Ir1       3.94 eA-3  
RESPONSE: This electron density is potentially attributable to the terminal
iridium(III) hydride that was intentionally not included in the model due to 
poor modelling (unsatisfactory statistics). The spectroscopic data, namely IR
and NMR spectroscopy are consistent with the presence of a terminal Ir-H moiety. 
;
# end Validation Reply Form

