# 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_IrQTZMe
_database_code_depnum_ccdc_archive 'CCDC 1558753'
_audit_update_record             
;
2017-06-27 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H50 F12 Ir2 N14 P2'
_chemical_formula_weight         1713.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4719(5)
_cell_length_b                   18.6483(10)
_cell_length_c                   41.050(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.604(4)
_cell_angle_gamma                90
_cell_volume                     6472.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5017
_cell_measurement_theta_min      2.240
_cell_measurement_theta_max      20.432

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.246
_shelx_estimated_absorpt_T_min   0.588
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5615
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1441 (selected reflections only, before parameter refinement)
 R(int) =  0.0922 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61336
_diffrn_reflns_av_unetI/netI     0.1973
_diffrn_reflns_av_R_equivalents  0.3090
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.477
_diffrn_reflns_theta_max         23.531
_diffrn_reflns_theta_full        23.531
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9620
_reflns_number_gt                5260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+101.2475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9620
_refine_ls_number_parameters     866
_refine_ls_number_restraints     1008
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1483
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.564(2) 0.3450(11) 0.5324(5) 0.036(3) Uani 1 1 d . U . . .
C2 C 0.493(2) 0.2756(11) 0.5401(5) 0.038(3) Uani 1 1 d . U . . .
C3 C 0.471(2) 0.2249(11) 0.5155(5) 0.044(4) Uani 1 1 d . U . . .
H3 H 0.4978 0.2348 0.4939 0.053 Uiso 1 1 calc R U . . .
C4 C 0.409(2) 0.1615(12) 0.5235(5) 0.047(4) Uani 1 1 d . U . . .
H4 H 0.3893 0.1260 0.5071 0.057 Uiso 1 1 calc R U . . .
C5 C 0.376(2) 0.1475(11) 0.5552(5) 0.043(3) Uani 1 1 d . U . . .
C6 C 0.308(2) 0.0830(12) 0.5644(6) 0.049(4) Uani 1 1 d . U . . .
H6 H 0.2890 0.0472 0.5482 0.059 Uiso 1 1 calc R U . . .
C7 C 0.267(2) 0.0684(12) 0.5953(5) 0.051(4) Uani 1 1 d . U . . .
H7 H 0.2185 0.0245 0.6008 0.061 Uiso 1 1 calc R U . . .
C8 C 0.302(2) 0.1221(11) 0.6185(6) 0.045(4) Uani 1 1 d . U . . .
H8 H 0.2847 0.1126 0.6407 0.054 Uiso 1 1 calc R U . . .
C9 C 0.362(2) 0.1887(10) 0.6103(5) 0.040(4) Uani 1 1 d . U . . .
H9 H 0.3782 0.2250 0.6264 0.048 Uiso 1 1 calc R U . . .
C10 C 0.397(2) 0.2014(11) 0.5781(5) 0.039(3) Uani 1 1 d . U . . .
C11 C 0.216(2) 0.4135(11) 0.5824(5) 0.037(4) Uani 1 1 d . U . . .
H11 H 0.2020 0.3672 0.5730 0.045 Uiso 1 1 calc R U . . .
C12 C 0.090(2) 0.4631(10) 0.5805(5) 0.037(4) Uani 1 1 d . U . . .
H12 H -0.0099 0.4499 0.5706 0.045 Uiso 1 1 calc R U . . .
C13 C 0.115(2) 0.5317(11) 0.5934(5) 0.037(4) Uani 1 1 d . U . . .
H13 H 0.0340 0.5669 0.5908 0.044 Uiso 1 1 calc R U . . .
C14 C 0.257(2) 0.5483(10) 0.6098(5) 0.033(4) Uani 1 1 d . U . . .
H14 H 0.2728 0.5934 0.6203 0.040 Uiso 1 1 calc R U . . .
C15 C 0.378(2) 0.4974(10) 0.6107(5) 0.032(3) Uani 1 1 d . U . . .
C16 C 0.540(2) 0.5094(10) 0.6272(5) 0.033(3) Uani 1 1 d . U . . .
C17 C 0.586(2) 0.5729(10) 0.6423(4) 0.034(4) Uani 1 1 d . U . . .
H17 H 0.5156 0.6124 0.6431 0.040 Uiso 1 1 calc R U . . .
C18 C 0.740(2) 0.5764(11) 0.6562(5) 0.036(4) Uani 1 1 d . U . . .
H18 H 0.7744 0.6190 0.6672 0.043 Uiso 1 1 calc R U . . .
C19 C 0.843(2) 0.5213(10) 0.6548(5) 0.034(4) Uani 1 1 d . U . . .
H19 H 0.9485 0.5258 0.6637 0.041 Uiso 1 1 calc R U . . .
C20 C 0.791(2) 0.4579(10) 0.6400(5) 0.033(4) Uani 1 1 d . U . . .
H20 H 0.8617 0.4185 0.6393 0.040 Uiso 1 1 calc R U . . .
C21 C 0.639(2) 0.4509(10) 0.6262(5) 0.031(4) Uani 1 1 d . U . . .
C22 C 0.857(2) 0.2877(10) 0.5977(5) 0.034(4) Uani 1 1 d . U . . .
H22 H 0.8468 0.3015 0.5754 0.041 Uiso 1 1 calc R U . . .
C23 C 0.995(2) 0.2536(10) 0.6101(5) 0.037(4) Uani 1 1 d . U . . .
H23 H 1.0759 0.2427 0.5960 0.044 Uiso 1 1 calc R U . . .
C24 C 1.014(2) 0.2355(10) 0.6429(5) 0.038(4) Uani 1 1 d . U . . .
H24 H 1.1101 0.2151 0.6515 0.045 Uiso 1 1 calc R U . . .
C25 C 0.890(2) 0.2474(10) 0.6628(5) 0.033(4) Uani 1 1 d . U . . .
H25 H 0.9009 0.2339 0.6851 0.039 Uiso 1 1 calc R U . . .
C26 C 0.746(2) 0.2801(10) 0.6498(5) 0.033(3) Uani 1 1 d . U . . .
C27 C 0.607(2) 0.2936(10) 0.6674(5) 0.032(3) Uani 1 1 d . U . . .
C28 C 0.585(2) 0.2670(10) 0.6984(5) 0.036(4) Uani 1 1 d . U . . .
H28 H 0.6647 0.2398 0.7101 0.044 Uiso 1 1 calc R U . . .
C29 C 0.444(2) 0.2815(11) 0.7113(5) 0.041(4) Uani 1 1 d . U . . .
H29 H 0.4277 0.2633 0.7325 0.050 Uiso 1 1 calc R U . . .
C30 C 0.327(2) 0.3204(10) 0.6959(5) 0.042(4) Uani 1 1 d . U . . .
H30 H 0.2309 0.3300 0.7060 0.050 Uiso 1 1 calc R U . . .
C31 C 0.352(2) 0.3466(10) 0.6637(5) 0.037(4) Uani 1 1 d . U . . .
H31 H 0.2713 0.3743 0.6526 0.044 Uiso 1 1 calc R U . . .
C32 C 0.490(2) 0.3325(10) 0.6484(5) 0.032(4) Uani 1 1 d . U . . .
C33 C 0.724(2) 0.4864(11) 0.4872(5) 0.040(5) Uani 1 1 d . U . . .
H33A H 0.7030 0.4673 0.4652 0.060 Uiso 1 1 calc R U . . .
H33B H 0.6727 0.5333 0.4889 0.060 Uiso 1 1 calc R U . . .
H33C H 0.8381 0.4916 0.4918 0.060 Uiso 1 1 calc R U . . .
C41 C 0.511(2) 0.4628(10) 0.7952(5) 0.029(3) Uani 1 1 d . U . . .
C42 C 0.447(2) 0.4954(10) 0.8225(5) 0.032(3) Uani 1 1 d . U . . .
C43 C 0.404(2) 0.5667(10) 0.8238(5) 0.038(4) Uani 1 1 d . U . . .
H43 H 0.4172 0.5979 0.8059 0.046 Uiso 1 1 calc R U . . .
C44 C 0.344(2) 0.5907(11) 0.8517(5) 0.042(4) Uani 1 1 d . U . . .
H44 H 0.3126 0.6395 0.8527 0.050 Uiso 1 1 calc R U . . .
C45 C 0.325(2) 0.5481(11) 0.8785(5) 0.038(3) Uani 1 1 d . U . . .
C46 C 0.265(2) 0.5724(11) 0.9082(5) 0.044(4) Uani 1 1 d . U . . .
H46 H 0.2275 0.6203 0.9094 0.053 Uiso 1 1 calc R U . . .
C47 C 0.259(2) 0.5310(11) 0.9340(5) 0.044(4) Uani 1 1 d . U . . .
H47 H 0.2196 0.5501 0.9534 0.053 Uiso 1 1 calc R U . . .
C48 C 0.309(2) 0.4589(10) 0.9336(5) 0.037(4) Uani 1 1 d . U . . .
H48 H 0.3003 0.4285 0.9520 0.044 Uiso 1 1 calc R U . . .
C49 C 0.370(2) 0.4344(11) 0.9054(5) 0.032(4) Uani 1 1 d . U . . .
H49 H 0.4121 0.3872 0.9053 0.039 Uiso 1 1 calc R U . . .
C50 C 0.375(2) 0.4740(10) 0.8776(5) 0.032(3) Uani 1 1 d . U . . .
C51 C 0.827(2) 0.3880(10) 0.8623(5) 0.031(4) Uani 1 1 d . U . . .
H51 H 0.8203 0.4179 0.8435 0.038 Uiso 1 1 calc R U . . .
C52 C 0.963(2) 0.3912(10) 0.8831(5) 0.035(4) Uani 1 1 d . U . . .
H52 H 1.0472 0.4226 0.8787 0.042 Uiso 1 1 calc R U . . .
C53 C 0.972(2) 0.3477(10) 0.9102(5) 0.039(4) Uani 1 1 d . U . . .
H53 H 1.0637 0.3482 0.9248 0.047 Uiso 1 1 calc R U . . .
C54 C 0.847(2) 0.3035(10) 0.9159(5) 0.035(4) Uani 1 1 d . U . . .
H54 H 0.8533 0.2720 0.9341 0.042 Uiso 1 1 calc R U . . .
C55 C 0.709(2) 0.3046(10) 0.8947(5) 0.033(3) Uani 1 1 d . U . . .
C56 C 0.564(2) 0.2636(10) 0.8996(5) 0.033(3) Uani 1 1 d . U . . .
C57 C 0.542(2) 0.2211(10) 0.9268(5) 0.038(4) Uani 1 1 d . U . . .
H57 H 0.6287 0.2124 0.9422 0.046 Uiso 1 1 calc R U . . .
C58 C 0.396(2) 0.1915(11) 0.9316(5) 0.040(4) Uani 1 1 d . U . . .
H58 H 0.3802 0.1631 0.9503 0.048 Uiso 1 1 calc R U . . .
C59 C 0.275(2) 0.2039(11) 0.9090(5) 0.040(4) Uani 1 1 d . U . . .
H59 H 0.1746 0.1834 0.9122 0.048 Uiso 1 1 calc R U . . .
C60 C 0.293(2) 0.2446(10) 0.8819(5) 0.036(4) Uani 1 1 d . U . . .
H60 H 0.2040 0.2528 0.8670 0.043 Uiso 1 1 calc R U . . .
C61 C 0.449(2) 0.2766(10) 0.8754(5) 0.032(4) Uani 1 1 d . U . . .
C62 C 0.172(2) 0.3468(10) 0.8057(4) 0.030(3) Uani 1 1 d . U . . .
H62 H 0.1675 0.3914 0.8168 0.036 Uiso 1 1 calc R U . . .
C63 C 0.039(2) 0.3253(10) 0.7878(4) 0.033(4) Uani 1 1 d . U . . .
H63 H -0.0537 0.3540 0.7864 0.039 Uiso 1 1 calc R U . . .
C64 C 0.045(2) 0.2594(10) 0.7717(5) 0.035(4) Uani 1 1 d . U . . .
H64 H -0.0454 0.2421 0.7593 0.042 Uiso 1 1 calc R U . . .
C65 C 0.179(2) 0.2203(10) 0.7738(4) 0.027(3) Uani 1 1 d . U . . .
H65 H 0.1825 0.1756 0.7628 0.033 Uiso 1 1 calc R U . . .
C66 C 0.310(2) 0.2446(9) 0.7918(4) 0.025(3) Uani 1 1 d . U . . .
C67 C 0.467(2) 0.2092(9) 0.7966(4) 0.027(3) Uani 1 1 d . U . . .
C68 C 0.502(2) 0.1466(10) 0.7801(5) 0.032(4) Uani 1 1 d . U . . .
H68 H 0.4242 0.1244 0.7659 0.039 Uiso 1 1 calc R U . . .
C69 C 0.653(2) 0.1165(10) 0.7843(5) 0.032(4) Uani 1 1 d . U . . .
H69 H 0.6785 0.0750 0.7724 0.038 Uiso 1 1 calc R U . . .
C70 C 0.762(2) 0.1469(9) 0.8057(4) 0.032(4) Uani 1 1 d . U . . .
H70 H 0.8638 0.1255 0.8088 0.038 Uiso 1 1 calc R U . . .
C71 C 0.729(2) 0.2091(9) 0.8233(5) 0.029(4) Uani 1 1 d . U . . .
H71 H 0.8068 0.2293 0.8383 0.035 Uiso 1 1 calc R U . . .
C72 C 0.576(2) 0.2418(9) 0.8183(4) 0.024(3) Uani 1 1 d . U . . .
C73 C 0.656(2) 0.4483(10) 0.7174(5) 0.041(5) Uani 1 1 d . U . . .
H73A H 0.6270 0.4960 0.7089 0.061 Uiso 1 1 calc R U . . .
H73B H 0.7710 0.4423 0.7176 0.061 Uiso 1 1 calc R U . . .
H73C H 0.6042 0.4116 0.7034 0.061 Uiso 1 1 calc R U . . .
F1 F 0.8644(14) 0.4848(6) 0.7942(3) 0.063(4) Uani 1 1 d . . . . .
F2 F 0.8157(14) 0.6039(6) 0.7952(3) 0.061(4) Uani 1 1 d . . . . .
F3 F 1.0132(15) 0.5590(7) 0.8282(3) 0.068(4) Uani 1 1 d . . . . .
F4 F 1.0668(14) 0.6271(6) 0.7840(3) 0.057(4) Uani 1 1 d . . . . .
F5 F 1.1173(14) 0.5086(6) 0.7831(3) 0.058(4) Uani 1 1 d . . . . .
F6 F 0.9129(14) 0.5543(6) 0.7517(3) 0.049(3) Uani 1 1 d . . . . .
F7 F 0.0951(16) 0.2602(7) 0.5345(3) 0.072(4) Uani 1 1 d . . . . .
F8 F 0.1855(13) 0.3432(7) 0.5015(3) 0.066(4) Uani 1 1 d . . . . .
F9 F 0.0979(15) 0.2353(8) 0.4810(3) 0.078(5) Uani 1 1 d . . . . .
F10 F -0.0431(15) 0.3364(8) 0.4697(3) 0.078(4) Uani 1 1 d . . . . .
F11 F -0.1357(16) 0.2524(7) 0.5033(4) 0.080(5) Uani 1 1 d . . . . .
F12 F -0.0507(14) 0.3594(7) 0.5239(3) 0.065(4) Uani 1 1 d . . . . .
Ir1 Ir 0.54540(9) 0.36231(4) 0.60393(2) 0.0281(3) Uani 1 1 d . . . . .
Ir2 Ir 0.50667(9) 0.33403(4) 0.83720(2) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.6037(17) 0.3893(8) 0.5570(4) 0.030(3) Uani 1 1 d . U . . .
N2 N 0.6713(17) 0.4489(8) 0.5430(4) 0.031(3) Uani 1 1 d . U . . .
N3 N 0.6595(18) 0.4362(9) 0.5113(4) 0.036(3) Uani 1 1 d . U . . .
N4 N 0.5938(18) 0.3735(9) 0.5018(4) 0.039(3) Uani 1 1 d . U . . .
N5 N 0.4621(18) 0.2688(8) 0.5710(4) 0.039(3) Uani 1 1 d . U . . .
N6 N 0.3562(18) 0.4311(8) 0.5973(4) 0.029(3) Uani 1 1 d . U . . .
N7 N 0.7352(18) 0.3015(8) 0.6174(4) 0.033(3) Uani 1 1 d . U . . .
N8 N 0.5690(17) 0.3955(8) 0.7967(4) 0.028(3) Uani 1 1 d . U . . .
N9 N 0.6298(18) 0.3810(8) 0.7680(4) 0.033(3) Uani 1 1 d . U . . .
N10 N 0.6045(18) 0.4409(8) 0.7509(4) 0.034(3) Uani 1 1 d . U . . .
N11 N 0.5318(18) 0.4936(8) 0.7666(4) 0.034(3) Uani 1 1 d . U . . .
N12 N 0.4341(17) 0.4495(8) 0.8488(4) 0.031(3) Uani 1 1 d . U . . .
N13 N 0.7026(17) 0.3440(8) 0.8675(4) 0.030(3) Uani 1 1 d . U . . .
N14 N 0.3110(17) 0.3093(8) 0.8090(3) 0.028(3) Uani 1 1 d . U . . .
P1 P 0.9652(7) 0.5564(3) 0.78952(15) 0.0431(16) Uani 1 1 d . . . . .
P2 P 0.0239(8) 0.2975(4) 0.50226(17) 0.0551(19) 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
C1 N1 1.33(2) . ?
C1 N4 1.40(2) . ?
C1 C2 1.47(3) . ?
C2 N5 1.32(2) . ?
C2 C3 1.39(3) . ?
C3 C4 1.34(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(3) . ?
C4 H4 0.9500 . ?
C5 C10 1.38(3) . ?
C5 C6 1.39(3) . ?
C6 C7 1.36(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.40(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.39(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.39(3) . ?
C9 H9 0.9500 . ?
C10 N5 1.41(2) . ?
C11 N6 1.34(2) . ?
C11 C12 1.41(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.40(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.40(2) . ?
C14 H14 0.9500 . ?
C15 N6 1.36(2) . ?
C15 C16 1.51(3) . ?
C16 C21 1.38(2) . ?
C16 C17 1.38(3) . ?
C17 C18 1.40(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.35(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.39(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.38(2) . ?
C20 H20 0.9500 . ?
C21 Ir1 2.026(19) . ?
C22 N7 1.37(2) . ?
C22 C23 1.40(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.43(3) . ?
C25 H25 0.9500 . ?
C26 N7 1.39(2) . ?
C26 C27 1.44(2) . ?
C27 C28 1.39(2) . ?
C27 C32 1.42(3) . ?
C28 C29 1.36(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.36(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.43(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(2) . ?
C31 H31 0.9500 . ?
C32 Ir1 1.992(19) . ?
C33 N3 1.49(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 N11 1.33(2) . ?
C41 N8 1.35(2) . ?
C41 C42 1.42(2) . ?
C42 C43 1.38(2) . ?
C42 N12 1.39(2) . ?
C43 C44 1.36(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.37(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.43(3) . ?
C45 C50 1.44(3) . ?
C46 C47 1.32(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.41(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.38(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.36(2) . ?
C49 H49 0.9500 . ?
C50 N12 1.39(2) . ?
C51 N13 1.36(2) . ?
C51 C52 1.39(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.37(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.37(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.41(3) . ?
C54 H54 0.9500 . ?
C55 N13 1.33(2) . ?
C55 C56 1.47(3) . ?
C56 C61 1.37(2) . ?
C56 C57 1.39(2) . ?
C57 C58 1.38(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.36(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.36(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.49(2) . ?
C60 H60 0.9500 . ?
C61 Ir2 1.987(19) . ?
C62 C63 1.36(2) . ?
C62 N14 1.37(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.40(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.35(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.37(2) . ?
C65 H65 0.9500 . ?
C66 N14 1.40(2) . ?
C66 C67 1.48(2) . ?
C67 C72 1.38(2) . ?
C67 C68 1.39(2) . ?
C68 C69 1.39(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.36(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.40(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.44(2) . ?
C71 H71 0.9500 . ?
C72 Ir2 1.989(17) . ?
C73 N10 1.48(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
F1 P1 1.603(12) . ?
F2 P1 1.574(12) . ?
F3 P1 1.615(13) . ?
F4 P1 1.599(12) . ?
F5 P1 1.603(13) . ?
F6 P1 1.588(12) . ?
F7 P2 1.582(14) . ?
F8 P2 1.615(12) . ?
F9 P2 1.603(13) . ?
F10 P2 1.594(14) . ?
F11 P2 1.596(14) . ?
F12 P2 1.610(12) . ?
Ir1 N7 2.017(16) . ?
Ir1 N6 2.058(15) . ?
Ir1 N1 2.082(15) . ?
Ir1 N5 2.291(16) . ?
Ir2 N14 2.014(15) . ?
Ir2 N13 2.020(15) . ?
Ir2 N8 2.113(15) . ?
Ir2 N12 2.297(15) . ?
N1 N2 1.391(19) . ?
N2 N3 1.318(19) . ?
N3 N4 1.34(2) . ?
N8 N9 1.344(19) . ?
N9 N10 1.329(19) . ?
N10 N11 1.34(2) . ?

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 C1 N4 113.1(17) . . ?
N1 C1 C2 118.1(18) . . ?
N4 C1 C2 128.8(18) . . ?
N5 C2 C3 127(2) . . ?
N5 C2 C1 113.7(18) . . ?
C3 C2 C1 119(2) . . ?
C4 C3 C2 118(2) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C3 C4 C5 120(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C10 119(2) . . ?
C4 C5 C6 122(2) . . ?
C10 C5 C6 119(2) . . ?
C7 C6 C5 124(2) . . ?
C7 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C6 C7 C8 116(2) . . ?
C6 C7 H7 122.1 . . ?
C8 C7 H7 122.1 . . ?
C9 C8 C7 123(2) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C10 119(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C5 C10 C9 120(2) . . ?
C5 C10 N5 122.9(19) . . ?
C9 C10 N5 117.3(19) . . ?
N6 C11 C12 120.6(19) . . ?
N6 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 119.8(19) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 118.5(19) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N6 C15 C14 121.7(19) . . ?
N6 C15 C16 114.5(17) . . ?
C14 C15 C16 123.8(18) . . ?
C21 C16 C17 122.6(19) . . ?
C21 C16 C15 114.1(18) . . ?
C17 C16 C15 123.3(18) . . ?
C16 C17 C18 116.9(19) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
C19 C18 C17 122(2) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 118.8(19) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 121.5(19) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C16 117.8(18) . . ?
C20 C21 Ir1 126.3(15) . . ?
C16 C21 Ir1 115.8(15) . . ?
N7 C22 C23 120.6(19) . . ?
N7 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 121(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.4(19) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N7 C26 C25 118.8(18) . . ?
N7 C26 C27 114.9(18) . . ?
C25 C26 C27 126.2(19) . . ?
C28 C27 C32 123.9(18) . . ?
C28 C27 C26 123.9(19) . . ?
C32 C27 C26 112.1(17) . . ?
C29 C28 C27 117(2) . . ?
C29 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
C30 C29 C28 124(2) . . ?
C30 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
C29 C30 C31 118(2) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C32 C31 C30 122(2) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C27 115.2(18) . . ?
C31 C32 Ir1 127.9(15) . . ?
C27 C32 Ir1 116.9(14) . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N11 C41 N8 112.1(17) . . ?
N11 C41 C42 126.3(18) . . ?
N8 C41 C42 121.4(18) . . ?
C43 C42 N12 122.1(18) . . ?
C43 C42 C41 124.1(19) . . ?
N12 C42 C41 113.7(17) . . ?
C44 C43 C42 118(2) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C43 C44 C45 123(2) . . ?
C43 C44 H44 118.3 . . ?
C45 C44 H44 118.3 . . ?
C44 C45 C46 125(2) . . ?
C44 C45 C50 119.1(19) . . ?
C46 C45 C50 116.3(19) . . ?
C47 C46 C45 123(2) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C48 122(2) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C49 C48 C47 117(2) . . ?
C49 C48 H48 121.5 . . ?
C47 C48 H48 121.5 . . ?
C50 C49 C48 123.8(19) . . ?
C50 C49 H49 118.1 . . ?
C48 C49 H49 118.1 . . ?
C49 C50 N12 124.3(18) . . ?
C49 C50 C45 118.5(19) . . ?
N12 C50 C45 117.1(18) . . ?
N13 C51 C52 123.2(18) . . ?
N13 C51 H51 118.4 . . ?
C52 C51 H51 118.4 . . ?
C53 C52 C51 118.3(19) . . ?
C53 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C52 C53 C54 119.1(19) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C53 C54 C55 120.2(19) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
N13 C55 C54 120.9(18) . . ?
N13 C55 C56 114.1(17) . . ?
C54 C55 C56 125.0(18) . . ?
C61 C56 C57 124(2) . . ?
C61 C56 C55 111.9(17) . . ?
C57 C56 C55 124.0(19) . . ?
C58 C57 C56 120(2) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C59 C58 C57 119(2) . . ?
C59 C58 H58 120.6 . . ?
C57 C58 H58 120.6 . . ?
C58 C59 C60 122(2) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 H59 118.8 . . ?
C59 C60 C61 120.9(19) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C56 C61 C60 113.6(18) . . ?
C56 C61 Ir2 117.8(15) . . ?
C60 C61 Ir2 128.6(14) . . ?
C63 C62 N14 125.4(18) . . ?
C63 C62 H62 117.3 . . ?
N14 C62 H62 117.3 . . ?
C62 C63 C64 117.3(18) . . ?
C62 C63 H63 121.4 . . ?
C64 C63 H63 121.3 . . ?
C65 C64 C63 120.2(19) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.4(18) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 N14 122.4(17) . . ?
C65 C66 C67 127.8(17) . . ?
N14 C66 C67 109.9(16) . . ?
C72 C67 C68 121.7(17) . . ?
C72 C67 C66 116.4(16) . . ?
C68 C67 C66 121.9(17) . . ?
C69 C68 C67 120.2(18) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 C68 119.6(18) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C71 121.7(18) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C70 C71 C72 119.1(18) . . ?
C70 C71 H71 120.5 . . ?
C72 C71 H71 120.5 . . ?
C67 C72 C71 117.7(16) . . ?
C67 C72 Ir2 115.5(13) . . ?
C71 C72 Ir2 126.6(13) . . ?
N10 C73 H73A 109.5 . . ?
N10 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N10 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C32 Ir1 N7 79.6(7) . . ?
C32 Ir1 C21 85.6(7) . . ?
N7 Ir1 C21 92.9(7) . . ?
C32 Ir1 N6 94.0(7) . . ?
N7 Ir1 N6 171.1(6) . . ?
C21 Ir1 N6 80.3(7) . . ?
C32 Ir1 N1 177.8(7) . . ?
N7 Ir1 N1 99.1(6) . . ?
C21 Ir1 N1 96.4(7) . . ?
N6 Ir1 N1 87.5(6) . . ?
C32 Ir1 N5 104.3(7) . . ?
N7 Ir1 N5 86.8(6) . . ?
C21 Ir1 N5 169.9(7) . . ?
N6 Ir1 N5 100.9(6) . . ?
N1 Ir1 N5 73.7(6) . . ?
C61 Ir2 C72 86.2(7) . . ?
C61 Ir2 N14 95.4(7) . . ?
C72 Ir2 N14 80.2(7) . . ?
C61 Ir2 N13 78.4(7) . . ?
C72 Ir2 N13 94.0(7) . . ?
N14 Ir2 N13 171.8(6) . . ?
C61 Ir2 N8 179.7(8) . . ?
C72 Ir2 N8 94.0(6) . . ?
N14 Ir2 N8 84.8(6) . . ?
N13 Ir2 N8 101.4(6) . . ?
C61 Ir2 N12 105.0(7) . . ?
C72 Ir2 N12 168.6(6) . . ?
N14 Ir2 N12 96.5(5) . . ?
N13 Ir2 N12 90.3(6) . . ?
N8 Ir2 N12 74.8(6) . . ?
C1 N1 N2 105.9(15) . . ?
C1 N1 Ir1 119.3(13) . . ?
N2 N1 Ir1 134.7(12) . . ?
N3 N2 N1 104.8(14) . . ?
N2 N3 N4 116.5(16) . . ?
N2 N3 C33 122.2(16) . . ?
N4 N3 C33 121.2(16) . . ?
N3 N4 C1 99.5(16) . . ?
C2 N5 C10 113.1(17) . . ?
C2 N5 Ir1 114.9(13) . . ?
C10 N5 Ir1 131.7(14) . . ?
C11 N6 C15 120.2(17) . . ?
C11 N6 Ir1 124.5(13) . . ?
C15 N6 Ir1 115.3(13) . . ?
C22 N7 C26 120.3(17) . . ?
C22 N7 Ir1 123.8(13) . . ?
C26 N7 Ir1 115.5(12) . . ?
N9 N8 C41 107.7(15) . . ?
N9 N8 Ir2 135.2(12) . . ?
C41 N8 Ir2 115.7(13) . . ?
N10 N9 N8 103.6(14) . . ?
N9 N10 N11 115.2(15) . . ?
N9 N10 C73 121.5(16) . . ?
N11 N10 C73 123.2(15) . . ?
C41 N11 N10 101.3(15) . . ?
C42 N12 C50 120.5(16) . . ?
C42 N12 Ir2 112.5(12) . . ?
C50 N12 Ir2 126.9(13) . . ?
C55 N13 C51 118.1(17) . . ?
C55 N13 Ir2 117.0(13) . . ?
C51 N13 Ir2 124.9(13) . . ?
C62 N14 C66 114.4(16) . . ?
C62 N14 Ir2 127.8(12) . . ?
C66 N14 Ir2 117.8(12) . . ?
F2 P1 F6 88.9(7) . . ?
F2 P1 F4 90.1(7) . . ?
F6 P1 F4 90.1(7) . . ?
F2 P1 F1 90.7(7) . . ?
F6 P1 F1 88.8(7) . . ?
F4 P1 F1 178.6(8) . . ?
F2 P1 F5 178.9(8) . . ?
F6 P1 F5 90.2(7) . . ?
F4 P1 F5 89.4(7) . . ?
F1 P1 F5 89.8(7) . . ?
F2 P1 F3 89.6(7) . . ?
F6 P1 F3 178.4(8) . . ?
F4 P1 F3 90.6(7) . . ?
F1 P1 F3 90.5(7) . . ?
F5 P1 F3 91.3(7) . . ?
F7 P2 F10 178.3(9) . . ?
F7 P2 F11 91.4(8) . . ?
F10 P2 F11 90.3(8) . . ?
F7 P2 F9 89.7(8) . . ?
F10 P2 F9 90.2(8) . . ?
F11 P2 F9 89.7(8) . . ?
F7 P2 F12 89.7(7) . . ?
F10 P2 F12 90.3(7) . . ?
F11 P2 F12 90.0(7) . . ?
F9 P2 F12 179.4(9) . . ?
F7 P2 F8 88.2(8) . . ?
F10 P2 F8 90.1(8) . . ?
F11 P2 F8 179.5(9) . . ?
F9 P2 F8 90.6(7) . . ?
F12 P2 F8 89.7(7) . . ?

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
N1 C1 C2 N5 7(3) . . . . ?
N4 C1 C2 N5 -171.4(18) . . . . ?
N1 C1 C2 C3 -171.4(18) . . . . ?
N4 C1 C2 C3 10(3) . . . . ?
N5 C2 C3 C4 0(3) . . . . ?
C1 C2 C3 C4 178.5(18) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 C10 4(3) . . . . ?
C3 C4 C5 C6 178(2) . . . . ?
C4 C5 C6 C7 -177(2) . . . . ?
C10 C5 C6 C7 -3(3) . . . . ?
C5 C6 C7 C8 -2(3) . . . . ?
C6 C7 C8 C9 5(3) . . . . ?
C7 C8 C9 C10 -4(3) . . . . ?
C4 C5 C10 C9 179.3(19) . . . . ?
C6 C5 C10 C9 5(3) . . . . ?
C4 C5 C10 N5 -5(3) . . . . ?
C6 C5 C10 N5 -179.0(18) . . . . ?
C8 C9 C10 C5 -1(3) . . . . ?
C8 C9 C10 N5 -177.9(17) . . . . ?
N6 C11 C12 C13 2(3) . . . . ?
C11 C12 C13 C14 -5(3) . . . . ?
C12 C13 C14 C15 5(3) . . . . ?
C13 C14 C15 N6 -4(3) . . . . ?
C13 C14 C15 C16 178.8(18) . . . . ?
N6 C15 C16 C21 0(2) . . . . ?
C14 C15 C16 C21 177.6(18) . . . . ?
N6 C15 C16 C17 -179.8(17) . . . . ?
C14 C15 C16 C17 -2(3) . . . . ?
C21 C16 C17 C18 1(3) . . . . ?
C15 C16 C17 C18 -179.3(17) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C17 C18 C19 C20 -3(3) . . . . ?
C18 C19 C20 C21 2(3) . . . . ?
C19 C20 C21 C16 1(3) . . . . ?
C19 C20 C21 Ir1 -179.7(14) . . . . ?
C17 C16 C21 C20 -2(3) . . . . ?
C15 C16 C21 C20 178.3(17) . . . . ?
C17 C16 C21 Ir1 178.3(15) . . . . ?
C15 C16 C21 Ir1 -1(2) . . . . ?
N7 C22 C23 C24 -2(3) . . . . ?
C22 C23 C24 C25 4(3) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 N7 -2(3) . . . . ?
C24 C25 C26 C27 177.9(18) . . . . ?
N7 C26 C27 C28 170.0(17) . . . . ?
C25 C26 C27 C28 -10(3) . . . . ?
N7 C26 C27 C32 -5(2) . . . . ?
C25 C26 C27 C32 174.7(18) . . . . ?
C32 C27 C28 C29 -2(3) . . . . ?
C26 C27 C28 C29 -177.0(18) . . . . ?
C27 C28 C29 C30 0(3) . . . . ?
C28 C29 C30 C31 1(3) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C30 C31 C32 C27 -3(3) . . . . ?
C30 C31 C32 Ir1 178.8(14) . . . . ?
C28 C27 C32 C31 4(3) . . . . ?
C26 C27 C32 C31 179.1(16) . . . . ?
C28 C27 C32 Ir1 -177.7(15) . . . . ?
C26 C27 C32 Ir1 -2(2) . . . . ?
N11 C41 C42 C43 -4(3) . . . . ?
N8 C41 C42 C43 171.4(18) . . . . ?
N11 C41 C42 N12 177.8(17) . . . . ?
N8 C41 C42 N12 -6(3) . . . . ?
N12 C42 C43 C44 -2(3) . . . . ?
C41 C42 C43 C44 -179.9(19) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C43 C44 C45 C46 179(2) . . . . ?
C43 C44 C45 C50 1(3) . . . . ?
C44 C45 C46 C47 -175(2) . . . . ?
C50 C45 C46 C47 2(3) . . . . ?
C45 C46 C47 C48 -1(3) . . . . ?
C46 C47 C48 C49 3(3) . . . . ?
C47 C48 C49 C50 -5(3) . . . . ?
C48 C49 C50 N12 -178.9(18) . . . . ?
C48 C49 C50 C45 6(3) . . . . ?
C44 C45 C50 C49 173.5(19) . . . . ?
C46 C45 C50 C49 -4(3) . . . . ?
C44 C45 C50 N12 -2(3) . . . . ?
C46 C45 C50 N12 -179.9(17) . . . . ?
N13 C51 C52 C53 0(3) . . . . ?
C51 C52 C53 C54 -1(3) . . . . ?
C52 C53 C54 C55 -2(3) . . . . ?
C53 C54 C55 N13 5(3) . . . . ?
C53 C54 C55 C56 -175.4(18) . . . . ?
N13 C55 C56 C61 -2(2) . . . . ?
C54 C55 C56 C61 178.7(19) . . . . ?
N13 C55 C56 C57 -177.5(18) . . . . ?
C54 C55 C56 C57 3(3) . . . . ?
C61 C56 C57 C58 -3(3) . . . . ?
C55 C56 C57 C58 171.8(18) . . . . ?
C56 C57 C58 C59 1(3) . . . . ?
C57 C58 C59 C60 0(3) . . . . ?
C58 C59 C60 C61 1(3) . . . . ?
C57 C56 C61 C60 4(3) . . . . ?
C55 C56 C61 C60 -171.6(16) . . . . ?
C57 C56 C61 Ir2 -176.4(15) . . . . ?
C55 C56 C61 Ir2 8(2) . . . . ?
C59 C60 C61 C56 -3(3) . . . . ?
C59 C60 C61 Ir2 177.2(15) . . . . ?
N14 C62 C63 C64 1(3) . . . . ?
C62 C63 C64 C65 -1(3) . . . . ?
C63 C64 C65 C66 0(3) . . . . ?
C64 C65 C66 N14 1(3) . . . . ?
C64 C65 C66 C67 -179.7(18) . . . . ?
C65 C66 C67 C72 -174.3(18) . . . . ?
N14 C66 C67 C72 5(2) . . . . ?
C65 C66 C67 C68 6(3) . . . . ?
N14 C66 C67 C68 -174.7(16) . . . . ?
C72 C67 C68 C69 -2(3) . . . . ?
C66 C67 C68 C69 177.5(17) . . . . ?
C67 C68 C69 C70 3(3) . . . . ?
C68 C69 C70 C71 -1(3) . . . . ?
C69 C70 C71 C72 -1(3) . . . . ?
C68 C67 C72 C71 0(3) . . . . ?
C66 C67 C72 C71 -179.4(15) . . . . ?
C68 C67 C72 Ir2 176.1(13) . . . . ?
C66 C67 C72 Ir2 -4(2) . . . . ?
C70 C71 C72 C67 1(3) . . . . ?
C70 C71 C72 Ir2 -174.3(13) . . . . ?
N4 C1 N1 N2 -3(2) . . . . ?
C2 C1 N1 N2 178.1(15) . . . . ?
N4 C1 N1 Ir1 173.0(12) . . . . ?
C2 C1 N1 Ir1 -6(2) . . . . ?
C1 N1 N2 N3 2.7(18) . . . . ?
Ir1 N1 N2 N3 -172.8(12) . . . . ?
N1 N2 N3 N4 -1(2) . . . . ?
N1 N2 N3 C33 -177.8(15) . . . . ?
N2 N3 N4 C1 -1(2) . . . . ?
C33 N3 N4 C1 176.0(16) . . . . ?
N1 C1 N4 N3 2(2) . . . . ?
C2 C1 N4 N3 -179.2(19) . . . . ?
C3 C2 N5 C10 -1(3) . . . . ?
C1 C2 N5 C10 -179.0(16) . . . . ?
C3 C2 N5 Ir1 173.3(17) . . . . ?
C1 C2 N5 Ir1 -5(2) . . . . ?
C5 C10 N5 C2 3(3) . . . . ?
C9 C10 N5 C2 179.1(17) . . . . ?
C5 C10 N5 Ir1 -169.9(14) . . . . ?
C9 C10 N5 Ir1 6(3) . . . . ?
C12 C11 N6 C15 -1(3) . . . . ?
C12 C11 N6 Ir1 176.6(13) . . . . ?
C14 C15 N6 C11 1(3) . . . . ?
C16 C15 N6 C11 179.0(16) . . . . ?
C14 C15 N6 Ir1 -176.2(14) . . . . ?
C16 C15 N6 Ir1 2(2) . . . . ?
C23 C22 N7 C26 -2(3) . . . . ?
C23 C22 N7 Ir1 171.0(13) . . . . ?
C25 C26 N7 C22 4(3) . . . . ?
C27 C26 N7 C22 -176.3(16) . . . . ?
C25 C26 N7 Ir1 -169.5(13) . . . . ?
C27 C26 N7 Ir1 11(2) . . . . ?
N11 C41 N8 N9 0(2) . . . . ?
C42 C41 N8 N9 -176.5(16) . . . . ?
N11 C41 N8 Ir2 -169.0(12) . . . . ?
C42 C41 N8 Ir2 15(2) . . . . ?
C41 N8 N9 N10 0.0(18) . . . . ?
Ir2 N8 N9 N10 165.7(13) . . . . ?
N8 N9 N10 N11 0(2) . . . . ?
N8 N9 N10 C73 179.2(15) . . . . ?
N8 C41 N11 N10 0(2) . . . . ?
C42 C41 N11 N10 176.4(18) . . . . ?
N9 N10 N11 C41 0(2) . . . . ?
C73 N10 N11 C41 -179.3(16) . . . . ?
C43 C42 N12 C50 1(3) . . . . ?
C41 C42 N12 C50 179.1(16) . . . . ?
C43 C42 N12 Ir2 178.0(15) . . . . ?
C41 C42 N12 Ir2 -4.2(19) . . . . ?
C49 C50 N12 C42 -174.5(18) . . . . ?
C45 C50 N12 C42 1(3) . . . . ?
C49 C50 N12 Ir2 9(3) . . . . ?
C45 C50 N12 Ir2 -175.2(12) . . . . ?
C54 C55 N13 C51 -6(3) . . . . ?
C56 C55 N13 C51 175.0(15) . . . . ?
C54 C55 N13 Ir2 174.5(14) . . . . ?
C56 C55 N13 Ir2 -5(2) . . . . ?
C52 C51 N13 C55 3(3) . . . . ?
C52 C51 N13 Ir2 -177.2(14) . . . . ?
C63 C62 N14 C66 1(3) . . . . ?
C63 C62 N14 Ir2 -175.6(14) . . . . ?
C65 C66 N14 C62 -2(2) . . . . ?
C67 C66 N14 C62 179.1(15) . . . . ?
C65 C66 N14 Ir2 175.1(13) . . . . ?
C67 C66 N14 Ir2 -4.2(18) . . . . ?

_refine_diff_density_max         1.291
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.227


####################################################################### 
# 
# 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_F2IrPTZMe
_database_code_depnum_ccdc_archive 'CCDC 1558754'
_audit_update_record             
;
2017-06-27 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 Cl4 F10 Ir N7 P'
_chemical_formula_weight         1048.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.992(3)
_cell_length_b                   11.9864(19)
_cell_length_c                   17.811(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.203(3)
_cell_angle_gamma                90
_cell_volume                     3606.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.316
_cell_measurement_theta_max      26.431

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.131
_shelx_estimated_absorpt_T_min   0.595
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4206
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1343 (selected reflections only, before parameter refinement)
 R(int) =  0.0710 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39761
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.052
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6406
_reflns_number_gt                5144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1032P)²+102.8722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6406
_refine_ls_number_parameters     439
_refine_ls_number_restraints     494
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.2325
_refine_ls_wR_factor_gt          0.2120
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.76572(3) 0.68172(5) 0.49022(3) 0.0394(2) Uani 1 1 d . . . . .
N1 N 0.6673(6) 0.7896(9) 0.4638(6) 0.031(2) Uani 1 1 d . U . . .
N2 N 0.6347(6) 0.8426(8) 0.4026(5) 0.027(2) Uani 1 1 d . U . . .
N3 N 0.5702(6) 0.8869(8) 0.4246(5) 0.028(2) Uani 1 1 d . U . . .
N4 N 0.5584(7) 0.8669(9) 0.4964(6) 0.033(2) Uani 1 1 d . U . . .
C1 C 0.6215(8) 0.8052(10) 0.5189(7) 0.028(3) Uani 1 1 d . U . . .
C2 C 0.6439(7) 0.7552(10) 0.5927(6) 0.025(2) Uani 1 1 d . U . . .
C3 C 0.6051(8) 0.7733(11) 0.6553(7) 0.030(3) Uani 1 1 d . U . . .
H3 H 0.5589 0.8184 0.6521 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6342(8) 0.7251(11) 0.7227(7) 0.030(3) Uani 1 1 d . U . . .
H4 H 0.6098 0.7389 0.7674 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6994(7) 0.6564(10) 0.7244(7) 0.026(3) Uani 1 1 d . U . . .
H5 H 0.7187 0.6195 0.7699 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7367(7) 0.6411(12) 0.6601(7) 0.032(3) Uani 1 1 d . U . . .
H6 H 0.7817 0.5937 0.6621 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5151(10) 0.9517(12) 0.3727(8) 0.044(4) Uani 1 1 d . U . . .
H7A H 0.4710 0.9776 0.3993 0.066 Uiso 1 1 calc R U . . .
H7B H 0.5428 1.0161 0.3542 0.066 Uiso 1 1 calc R U . . .
H7C H 0.4947 0.9047 0.3299 0.066 Uiso 1 1 calc R U . . .
N5 N 0.7111(6) 0.6909(8) 0.5956(6) 0.026(2) Uani 1 1 d . U . . .
N6 N 0.6971(5) 0.5543(7) 0.4428(4) 0.047(3) Uani 1 1 d G U . . .
C8 C 0.6403(6) 0.4989(8) 0.4794(4) 0.051(4) Uani 1 1 d G U . . .
H8 H 0.6315 0.5198 0.5292 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5965(6) 0.4130(9) 0.4430(6) 0.061(4) Uani 1 1 d G U . . .
H9 H 0.5576 0.3752 0.4680 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6094(7) 0.3824(8) 0.3701(6) 0.076(6) Uani 1 1 d G U . . .
H10 H 0.5794 0.3236 0.3452 0.091 Uiso 1 1 calc R U . . .
C11 C 0.6662(7) 0.4377(9) 0.3335(4) 0.064(4) Uani 1 1 d G U . . .
H11 H 0.6750 0.4168 0.2836 0.077 Uiso 1 1 calc R U . . .
C12 C 0.7100(6) 0.5237(8) 0.3698(5) 0.049(4) Uani 1 1 d G U . . .
C13 C 0.7722(6) 0.5930(8) 0.3418(6) 0.053(4) Uani 1 1 d G U . . .
C14 C 0.8052(6) 0.6783(9) 0.3879(4) 0.044(3) Uani 1 1 d G U . . .
C15 C 0.8616(6) 0.7485(9) 0.3621(6) 0.060(4) Uani 1 1 d G U . . .
H15 H 0.8842 0.8068 0.3936 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8850(6) 0.7334(10) 0.2904(6) 0.063(4) Uani 1 1 d G U . . .
C17 C 0.8519(8) 0.6482(11) 0.2444(5) 0.075(5) Uani 1 1 d G U . . .
H17 H 0.8679 0.6379 0.1954 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7955(7) 0.5780(9) 0.2701(6) 0.070(5) Uani 1 1 d G U . . .
F1 F 0.9366(8) 0.8034(12) 0.2652(7) 0.094(4) Uani 1 1 d . U . . .
F2 F 0.7688(10) 0.5046(14) 0.2255(8) 0.123(5) Uani 1 1 d . U . . .
N7 N 0.8462(5) 0.7968(8) 0.5310(5) 0.052(3) Uani 1 1 d G U . . .
C19 C 0.8336(5) 0.9112(8) 0.5250(6) 0.053(4) Uani 1 1 d G U . . .
H19 H 0.7841 0.9390 0.5028 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8934(7) 0.9849(7) 0.5515(7) 0.073(5) Uani 1 1 d G U . . .
H20 H 0.8848 1.0631 0.5474 0.088 Uiso 1 1 calc R U . . .
C21 C 0.9658(6) 0.9443(10) 0.5840(7) 0.067(5) Uani 1 1 d G U . . .
H21 H 1.0067 0.9947 0.6021 0.080 Uiso 1 1 calc R U . . .
C22 C 0.9784(5) 0.8299(11) 0.5900(6) 0.069(5) Uani 1 1 d G U . . .
H22 H 1.0279 0.8021 0.6122 0.083 Uiso 1 1 calc R U . . .
C23 C 0.9186(6) 0.7562(8) 0.5635(6) 0.058(4) Uani 1 1 d G U . . .
C24 C 0.9215(7) 0.6329(8) 0.5652(7) 0.058(4) Uani 1 1 d G U . . .
C25 C 0.8556(6) 0.5774(9) 0.5304(6) 0.060(4) Uani 1 1 d G U . . .
C26 C 0.8548(6) 0.4615(9) 0.5272(6) 0.060(4) Uani 1 1 d G U . . .
H26 H 0.8097 0.4236 0.5034 0.072 Uiso 1 1 calc R U . . .
C27 C 0.9199(8) 0.4012(8) 0.5589(7) 0.076(5) Uani 1 1 d G U . . .
C28 C 0.9858(6) 0.4567(11) 0.5937(7) 0.084(6) Uani 1 1 d G U . . .
H28 H 1.0304 0.4154 0.6154 0.100 Uiso 1 1 calc R U . . .
C29 C 0.9866(6) 0.5725(11) 0.5969(7) 0.070(5) Uani 1 1 d G U . . .
F3 F 0.9230(9) 0.2931(12) 0.5542(8) 0.104(4) Uani 1 1 d . U . . .
F4 F 1.0516(9) 0.6221(15) 0.6309(8) 0.113(5) Uani 1 1 d . U . . .
P1 P 0.4318(3) 0.6253(3) 0.3206(2) 0.0413(9) Uani 1 1 d . . . . .
F11 F 0.4832(7) 0.6723(8) 0.3934(5) 0.062(3) Uani 1 1 d . U . . .
F12 F 0.5108(7) 0.6026(11) 0.2820(6) 0.076(3) Uani 1 1 d . U . . .
F13 F 0.4263(9) 0.7486(11) 0.2853(7) 0.099(4) Uani 1 1 d . U . . .
F14 F 0.3786(6) 0.5797(8) 0.2477(5) 0.058(2) Uani 1 1 d . U . . .
F15 F 0.3528(8) 0.6456(11) 0.3599(7) 0.086(3) Uani 1 1 d . U . . .
F16 F 0.4386(6) 0.5052(8) 0.3558(5) 0.056(2) Uani 1 1 d . U . . .
C101 C 0.8013(19) 0.1890(19) 0.280(2) 0.160(8) Uani 1 1 d D U . . .
H10A H 0.7451 0.1834 0.2585 0.192 Uiso 1 1 calc R U . . .
H10B H 0.8045 0.2351 0.3261 0.192 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8575(8) 0.2474(13) 0.2144(8) 0.197(5) Uani 1 1 d D U . . .
Cl2 Cl 0.8409(6) 0.0559(8) 0.3000(7) 0.169(4) Uani 1 1 d D U . . .
C201 C 0.657(2) 0.169(2) 0.5273(10) 0.142(7) Uani 1 1 d D U . . .
H20A H 0.6791 0.2442 0.5400 0.171 Uiso 1 1 calc R U . . .
H20B H 0.5987 0.1743 0.5228 0.171 Uiso 1 1 calc R U . . .
Cl11 Cl 0.6891(5) 0.0774(7) 0.5977(5) 0.125(3) Uani 1 1 d D U . . .
Cl21 Cl 0.6869(7) 0.1260(8) 0.4423(5) 0.148(3) Uani 1 1 d D U . . .


_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 C14 2.010(7) . ?
Ir1 N7 2.022(8) . ?
Ir1 C25 2.042(8) . ?
Ir1 N6 2.048(8) . ?
Ir1 N1 2.127(11) . ?
Ir1 N5 2.184(10) . ?
N1 N2 1.329(14) . ?
N1 C1 1.329(16) . ?
N2 N3 1.315(14) . ?
N3 N4 1.337(14) . ?
N3 C7 1.465(16) . ?
N4 C1 1.329(17) . ?
C1 C2 1.457(16) . ?
C2 C3 1.373(16) . ?
C2 N5 1.374(15) . ?
C3 C4 1.376(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(18) . ?
C5 H5 0.9500 . ?
C6 N5 1.326(15) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N6 C8 1.3900 . ?
N6 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.472(12) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 F1 1.326(15) . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 F2 1.238(16) . ?
N7 C19 1.3900 . ?
N7 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.478(13) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 F3 1.300(16) . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 F4 1.339(18) . ?
P1 F16 1.569(10) . ?
P1 F11 1.587(10) . ?
P1 F14 1.596(10) . ?
P1 F12 1.596(12) . ?
P1 F15 1.599(13) . ?
P1 F13 1.604(13) . ?
C101 Cl1 1.732(15) . ?
C101 Cl2 1.754(15) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C201 Cl11 1.712(15) . ?
C201 Cl21 1.725(15) . ?
C201 H20A 0.9900 . ?
C201 H20B 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
C14 Ir1 N7 93.5(4) . . ?
C14 Ir1 C25 89.7(4) . . ?
N7 Ir1 C25 80.8(5) . . ?
C14 Ir1 N6 80.9(4) . . ?
N7 Ir1 N6 172.0(4) . . ?
C25 Ir1 N6 93.3(4) . . ?
C14 Ir1 N1 98.3(4) . . ?
N7 Ir1 N1 98.6(4) . . ?
C25 Ir1 N1 172.0(4) . . ?
N6 Ir1 N1 87.9(4) . . ?
C14 Ir1 N5 174.1(4) . . ?
N7 Ir1 N5 89.4(4) . . ?
C25 Ir1 N5 95.8(4) . . ?
N6 Ir1 N5 96.7(4) . . ?
N1 Ir1 N5 76.2(4) . . ?
N2 N1 C1 108.3(10) . . ?
N2 N1 Ir1 136.0(8) . . ?
C1 N1 Ir1 115.5(8) . . ?
N3 N2 N1 103.6(9) . . ?
N2 N3 N4 115.4(9) . . ?
N2 N3 C7 121.5(10) . . ?
N4 N3 C7 123.1(10) . . ?
C1 N4 N3 100.9(10) . . ?
N4 C1 N1 111.9(10) . . ?
N4 C1 C2 128.7(11) . . ?
N1 C1 C2 119.5(11) . . ?
C3 C2 N5 121.9(11) . . ?
C3 C2 C1 124.5(11) . . ?
N5 C2 C1 113.5(10) . . ?
C2 C3 C4 119.0(12) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.8(11) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 120.2(11) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N5 C6 C5 121.5(12) . . ?
N5 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 N5 C2 118.5(10) . . ?
C6 N5 Ir1 126.3(8) . . ?
C2 N5 Ir1 115.1(7) . . ?
C8 N6 C12 120.0 . . ?
C8 N6 Ir1 123.7(5) . . ?
C12 N6 Ir1 116.3(5) . . ?
N6 C8 C9 120.0 . . ?
N6 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 N6 120.0 . . ?
C11 C12 C13 129.0(7) . . ?
N6 C12 C13 111.0(7) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C12 118.3(8) . . ?
C18 C13 C12 121.6(8) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 Ir1 126.6(6) . . ?
C13 C14 Ir1 113.4(6) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
F1 C16 C15 119.6(10) . . ?
F1 C16 C17 120.3(10) . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
F2 C18 C17 116.0(12) . . ?
F2 C18 C13 124.0(12) . . ?
C17 C18 C13 120.0 . . ?
C19 N7 C23 120.0 . . ?
C19 N7 Ir1 123.6(6) . . ?
C23 N7 Ir1 116.4(6) . . ?
C20 C19 N7 120.0 . . ?
C20 C19 H19 120.0 . . ?
N7 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 N7 120.0 . . ?
C22 C23 C24 127.4(8) . . ?
N7 C23 C24 112.6(8) . . ?
C25 C24 C29 120.0 . . ?
C25 C24 C23 116.5(9) . . ?
C29 C24 C23 123.5(9) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 Ir1 126.5(6) . . ?
C24 C25 Ir1 113.5(6) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
F3 C27 C26 121.9(11) . . ?
F3 C27 C28 118.0(11) . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
F4 C29 C28 117.7(12) . . ?
F4 C29 C24 122.3(12) . . ?
C28 C29 C24 120.0 . . ?
F16 P1 F11 89.4(5) . . ?
F16 P1 F14 91.2(5) . . ?
F11 P1 F14 178.7(7) . . ?
F16 P1 F12 89.2(6) . . ?
F11 P1 F12 89.9(6) . . ?
F14 P1 F12 91.2(6) . . ?
F16 P1 F15 89.6(6) . . ?
F11 P1 F15 90.1(7) . . ?
F14 P1 F15 88.8(6) . . ?
F12 P1 F15 178.8(7) . . ?
F16 P1 F13 179.1(7) . . ?
F11 P1 F13 89.8(6) . . ?
F14 P1 F13 89.6(6) . . ?
F12 P1 F13 90.3(8) . . ?
F15 P1 F13 90.8(8) . . ?
Cl1 C101 Cl2 106.2(13) . . ?
Cl1 C101 H10A 110.5 . . ?
Cl2 C101 H10A 110.5 . . ?
Cl1 C101 H10B 110.5 . . ?
Cl2 C101 H10B 110.5 . . ?
H10A C101 H10B 108.7 . . ?
Cl11 C201 Cl21 110.5(12) . . ?
Cl11 C201 H20A 109.5 . . ?
Cl21 C201 H20A 109.5 . . ?
Cl11 C201 H20B 109.5 . . ?
Cl21 C201 H20B 109.5 . . ?
H20A C201 H20B 108.1 . . ?

_refine_diff_density_max         3.815
_refine_diff_density_min         -2.533
_refine_diff_density_rms         0.259

####################################################################### 
# 
# 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_IrQTZ
_database_code_depnum_ccdc_archive 'CCDC 1558752'
_audit_update_record             
;
2017-06-27 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H31 Ir N10'
_chemical_formula_weight         819.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.1798(7)
_cell_length_b                   21.5492(15)
_cell_length_c                   15.7661(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.325(2)
_cell_angle_gamma                90
_cell_volume                     3422.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      2.232
_cell_measurement_theta_max      28.4445

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.945
_shelx_estimated_absorpt_T_min   0.477
_shelx_estimated_absorpt_T_max   0.608
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4209
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1517 (selected reflections only, before parameter refinement)
 R(int) =  0.0550 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50767
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.612
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8272
_reflns_number_gt                7495
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+3.7342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8272
_refine_ls_number_parameters     456
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.91569(2) 0.29787(2) 0.40803(2) 0.01223(3) Uani 1 1 d . . . . .
N1 N 0.76177(19) 0.36017(9) 0.42469(13) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.7034(2) 0.40967(10) 0.38292(14) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.6120(2) 0.43032(11) 0.42694(16) 0.0267(5) Uani 1 1 d . . . . .
N4 N 0.6085(2) 0.39499(11) 0.49796(16) 0.0257(5) Uani 1 1 d . . . . .
N5 N 0.84297(19) 0.26664(9) 0.53187(12) 0.0126(4) Uani 1 1 d . . . . .
N6 N 1.0639(2) 0.35051(10) 0.47352(13) 0.0195(4) Uani 1 1 d . . . . .
N7 N 0.78387(19) 0.24430(9) 0.33035(13) 0.0146(4) Uani 1 1 d . . . . .
C1 C 0.7023(2) 0.35244(12) 0.49365(16) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.7457(2) 0.30248(11) 0.55352(16) 0.0154(5) Uani 1 1 d . . . . .
C3 C 0.6869(3) 0.29454(13) 0.62836(18) 0.0237(6) Uani 1 1 d . . . . .
H3 H 0.6167 0.3209 0.6397 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7324(3) 0.24853(13) 0.68411(17) 0.0264(6) Uani 1 1 d . . . . .
H4 H 0.6950 0.2427 0.7354 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8355(3) 0.20957(12) 0.66505(16) 0.0190(5) Uani 1 1 d . . . . .
C6 C 0.8866(2) 0.21840(11) 0.58660(15) 0.0140(4) Uani 1 1 d . . . . .
C7 C 0.9836(3) 0.17676(12) 0.56534(16) 0.0209(5) Uani 1 1 d . . . . .
H7 H 1.0155 0.1806 0.5119 0.025 Uiso 1 1 calc R U . . .
C8 C 1.0320(3) 0.13087(13) 0.62128(18) 0.0261(6) Uani 1 1 d . . . . .
H8 H 1.0972 0.1031 0.6060 0.031 Uiso 1 1 calc R U . . .
C9 C 0.9868(3) 0.12408(13) 0.70109(17) 0.0266(6) Uani 1 1 d . . . . .
H9 H 1.0240 0.0931 0.7403 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8894(3) 0.16220(13) 0.72181(16) 0.0257(6) Uani 1 1 d . . . . .
H10 H 0.8574 0.1569 0.7750 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0459(3) 0.40563(13) 0.51035(16) 0.0258(6) Uani 1 1 d . . . . .
H11 H 0.9581 0.4199 0.5120 0.031 Uiso 1 1 calc R U . . .
C12 C 1.1520(3) 0.44207(15) 0.54589(19) 0.0380(8) Uani 1 1 d . . . . .
H12 H 1.1371 0.4809 0.5714 0.046 Uiso 1 1 calc R U . . .
C13 C 1.2795(3) 0.42117(18) 0.5436(2) 0.0445(10) Uani 1 1 d . . . . .
H13 H 1.3534 0.4456 0.5674 0.053 Uiso 1 1 calc R U . . .
C14 C 1.2989(3) 0.36466(18) 0.5067(2) 0.0383(8) Uani 1 1 d . . . . .
H14 H 1.3865 0.3500 0.5050 0.046 Uiso 1 1 calc R U . . .
C15 C 1.1899(3) 0.32883(15) 0.47169(16) 0.0266(6) Uani 1 1 d . . . . .
C16 C 1.1959(3) 0.26832(15) 0.43071(17) 0.0262(6) Uani 1 1 d . . . . .
C17 C 1.3149(3) 0.23610(19) 0.4263(2) 0.0407(9) Uani 1 1 d . . . . .
H17 H 1.3975 0.2541 0.4495 0.049 Uiso 1 1 calc R U . . .
C18 C 1.3116(4) 0.1783(2) 0.3881(2) 0.0493(10) Uani 1 1 d . . . . .
H18 H 1.3916 0.1560 0.3860 0.059 Uiso 1 1 calc R U . . .
C19 C 1.1909(3) 0.15310(18) 0.3528(2) 0.0401(8) Uani 1 1 d . . . . .
H19 H 1.1888 0.1136 0.3258 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0730(3) 0.18466(14) 0.35636(17) 0.0273(6) Uani 1 1 d . . . . .
H20 H 0.9915 0.1667 0.3309 0.033 Uiso 1 1 calc R U . . .
C21 C 1.0718(2) 0.24274(13) 0.39699(15) 0.0200(5) Uani 1 1 d . . . . .
C22 C 0.7092(2) 0.19843(12) 0.35700(17) 0.0188(5) Uani 1 1 d . . . . .
H22 H 0.7165 0.1899 0.4166 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6228(2) 0.16357(12) 0.30078(18) 0.0218(5) Uani 1 1 d . . . . .
H23 H 0.5725 0.1312 0.3213 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6105(3) 0.17652(13) 0.21371(18) 0.0241(6) Uani 1 1 d . . . . .
H24 H 0.5496 0.1539 0.1739 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6879(3) 0.22262(13) 0.18583(16) 0.0221(5) Uani 1 1 d . . . . .
H25 H 0.6819 0.2315 0.1264 0.027 Uiso 1 1 calc R U . . .
C26 C 0.7751(2) 0.25619(12) 0.24508(16) 0.0177(5) Uani 1 1 d . . . . .
C27 C 0.8654(2) 0.30479(12) 0.22380(16) 0.0183(5) Uani 1 1 d . . . . .
C28 C 0.8748(3) 0.32313(14) 0.13952(17) 0.0259(6) Uani 1 1 d . . . . .
H28 H 0.8188 0.3047 0.0929 0.031 Uiso 1 1 calc R U . . .
C29 C 0.9655(3) 0.36790(15) 0.12431(17) 0.0286(6) Uani 1 1 d . . . . .
H29 H 0.9728 0.3801 0.0673 0.034 Uiso 1 1 calc R U . . .
C30 C 1.0462(3) 0.39506(15) 0.19294(17) 0.0286(6) Uani 1 1 d . . . . .
H30 H 1.1088 0.4258 0.1826 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0362(3) 0.37766(13) 0.27662(17) 0.0231(5) Uani 1 1 d . . . . .
H31 H 1.0911 0.3973 0.3227 0.028 Uiso 1 1 calc R U . . .
C32 C 0.9467(2) 0.33181(12) 0.29422(15) 0.0172(5) Uani 1 1 d . . . . .
N8 N 0.6435(11) 0.0803(5) 0.4725(6) 0.061(2) Uani 0.497(8) 1 d D U P A 1
C101 C 0.7022(18) 0.0415(8) 0.5053(16) 0.049(3) Uani 0.497(8) 1 d D U P A 1
C102 C 0.8119(12) 0.0045(6) 0.5362(8) 0.072(2) Uani 0.497(8) 1 d D U P A 1
H10A H 0.8705 0.0010 0.4922 0.108 Uiso 0.497(8) 1 calc R U P A 1
H10B H 0.7814 -0.0370 0.5500 0.108 Uiso 0.497(8) 1 calc R U P A 1
H10C H 0.8606 0.0234 0.5879 0.108 Uiso 0.497(8) 1 calc R U P A 1
N81 N 0.5878(11) 0.0547(5) 0.4552(6) 0.061(2) Uani 0.503(8) 1 d D U P A 2
C181 C 0.6737(17) 0.0315(8) 0.4971(16) 0.049(3) Uani 0.503(8) 1 d D U P A 2
C182 C 0.7477(12) -0.0104(6) 0.5580(7) 0.072(2) Uani 0.503(8) 1 d D U P A 2
H18A H 0.6858 -0.0348 0.5867 0.108 Uiso 0.503(8) 1 calc R U P A 2
H18B H 0.8060 0.0137 0.6009 0.108 Uiso 0.503(8) 1 calc R U P A 2
H18C H 0.8013 -0.0383 0.5279 0.108 Uiso 0.503(8) 1 calc R U P A 2
N9 N 0.1128(3) 0.55707(15) 0.3160(2) 0.0534(9) Uani 1 1 d . . . . .
C111 C 0.2126(3) 0.53313(14) 0.3262(2) 0.0306(6) Uani 1 1 d . . . . .
C112 C 0.3408(3) 0.50198(16) 0.3399(2) 0.0372(7) Uani 1 1 d . . . . .
H11A H 0.3853 0.5108 0.3980 0.056 Uiso 1 1 calc R U . . .
H11B H 0.3956 0.5171 0.2981 0.056 Uiso 1 1 calc R U . . .
H11C H 0.3276 0.4571 0.3329 0.056 Uiso 1 1 calc R U . . .
N10 N 0.5624(4) 0.54014(18) 0.1891(3) 0.0784(14) Uani 1 1 d . . . . .
C121 C 0.6670(3) 0.52254(15) 0.2052(2) 0.0372(7) Uani 1 1 d . . . . .
C122 C 0.7982(3) 0.49779(16) 0.2258(2) 0.0368(7) Uani 1 1 d . . . . .
H12A H 0.7961 0.4613 0.2627 0.055 Uiso 1 1 calc R U . . .
H12B H 0.8568 0.5294 0.2558 0.055 Uiso 1 1 calc R U . . .
H12C H 0.8317 0.4857 0.1729 0.055 Uiso 1 1 calc R U . . .


_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 C32 2.004(2) . ?
Ir1 C21 2.012(3) . ?
Ir1 N7 2.039(2) . ?
Ir1 N6 2.044(2) . ?
Ir1 N1 2.108(2) . ?
Ir1 N5 2.2873(19) . ?
N1 C1 1.329(3) . ?
N1 N2 1.346(3) . ?
N2 N3 1.316(3) . ?
N3 N4 1.359(3) . ?
N4 C1 1.333(3) . ?
N5 C2 1.339(3) . ?
N5 C6 1.383(3) . ?
N6 C11 1.346(4) . ?
N6 C15 1.369(4) . ?
N7 C22 1.351(3) . ?
N7 C26 1.359(3) . ?
C1 C2 1.458(3) . ?
C2 C3 1.408(3) . ?
C3 C4 1.361(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(4) . ?
C4 H4 0.9500 . ?
C5 C10 1.415(4) . ?
C5 C6 1.422(3) . ?
C6 C7 1.410(4) . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.461(5) . ?
C16 C17 1.407(4) . ?
C16 C21 1.410(4) . ?
C17 C18 1.382(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.407(4) . ?
C20 H20 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.464(3) . ?
C27 C28 1.403(3) . ?
C27 C32 1.411(3) . ?
C28 C29 1.380(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(3) . ?
C31 H31 0.9500 . ?
N8 C101 1.111(11) . ?
C101 C102 1.401(12) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
N81 C181 1.133(11) . ?
C181 C182 1.447(12) . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
N9 C111 1.130(4) . ?
C111 C112 1.455(4) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
N10 C121 1.125(5) . ?
C121 C122 1.431(5) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?

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
C32 Ir1 C21 84.79(10) . . ?
C32 Ir1 N7 81.03(9) . . ?
C21 Ir1 N7 94.20(10) . . ?
C32 Ir1 N6 92.82(9) . . ?
C21 Ir1 N6 80.60(10) . . ?
N7 Ir1 N6 172.33(8) . . ?
C32 Ir1 N1 95.47(9) . . ?
C21 Ir1 N1 175.84(9) . . ?
N7 Ir1 N1 89.94(8) . . ?
N6 Ir1 N1 95.24(8) . . ?
C32 Ir1 N5 169.69(8) . . ?
C21 Ir1 N5 104.92(8) . . ?
N7 Ir1 N5 94.59(7) . . ?
N6 Ir1 N5 92.21(7) . . ?
N1 Ir1 N5 75.10(7) . . ?
C1 N1 N2 106.2(2) . . ?
C1 N1 Ir1 117.18(16) . . ?
N2 N1 Ir1 136.65(16) . . ?
N3 N2 N1 107.8(2) . . ?
N2 N3 N4 110.5(2) . . ?
C1 N4 N3 103.8(2) . . ?
C2 N5 C6 117.22(19) . . ?
C2 N5 Ir1 113.01(15) . . ?
C6 N5 Ir1 129.75(15) . . ?
C11 N6 C15 119.8(2) . . ?
C11 N6 Ir1 124.80(18) . . ?
C15 N6 Ir1 115.17(19) . . ?
C22 N7 C26 119.1(2) . . ?
C22 N7 Ir1 125.36(17) . . ?
C26 N7 Ir1 115.52(16) . . ?
N1 C1 N4 111.7(2) . . ?
N1 C1 C2 119.4(2) . . ?
N4 C1 C2 128.8(2) . . ?
N5 C2 C3 124.3(2) . . ?
N5 C2 C1 115.3(2) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C10 121.8(2) . . ?
C4 C5 C6 118.9(2) . . ?
C10 C5 C6 119.3(2) . . ?
N5 C6 C7 120.2(2) . . ?
N5 C6 C5 121.2(2) . . ?
C7 C6 C5 118.6(2) . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C5 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
N6 C11 C12 121.8(3) . . ?
N6 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N6 C15 C14 119.7(3) . . ?
N6 C15 C16 114.4(2) . . ?
C14 C15 C16 125.8(3) . . ?
C17 C16 C21 121.3(3) . . ?
C17 C16 C15 123.7(3) . . ?
C21 C16 C15 115.0(2) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 117.0(2) . . ?
C20 C21 Ir1 128.6(2) . . ?
C16 C21 Ir1 114.4(2) . . ?
N7 C22 C23 122.3(2) . . ?
N7 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 119.0(2) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 119.1(2) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N7 C26 C25 120.6(2) . . ?
N7 C26 C27 114.1(2) . . ?
C25 C26 C27 125.3(2) . . ?
C28 C27 C32 121.1(2) . . ?
C28 C27 C26 123.4(2) . . ?
C32 C27 C26 115.5(2) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 117.4(2) . . ?
C31 C32 Ir1 128.82(19) . . ?
C27 C32 Ir1 113.78(17) . . ?
N8 C101 C102 160(2) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N81 C181 C182 161(2) . . ?
C181 C182 H18A 109.5 . . ?
C181 C182 H18B 109.5 . . ?
H18A C182 H18B 109.5 . . ?
C181 C182 H18C 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
N9 C111 C112 179.5(4) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
N10 C121 C122 177.8(4) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?

_refine_diff_density_max         0.908
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.102

