# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_fk1
_database_code_depnum_ccdc_archive 'CCDC 1481835'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_audit_creation_date             2016-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H36 Ir N4, Cl'
_chemical_formula_sum            'C38 H36 Cl Ir N4'
_chemical_formula_weight         776.36
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.8667(10)
_cell_length_b                   34.630(3)
_cell_length_c                   18.1372(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.037(2)
_cell_angle_gamma                90
_cell_volume                     7453.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.259
_cell_measurement_theta_min      2.887
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.683
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0857 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.8303.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of methanol and water by slow evaporation'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            144870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.825
_diffrn_reflns_theta_min         2.887
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'PHOTON area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 D8 QUEST CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10733
_reflns_number_total             14223
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         14223
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+6.4524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0790
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 N8(H8A,H8B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C39(H39),
 C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50),
  C51B(H51B), C52B(H52B), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59),
 C61(H61), C62(H62), C63(H63), C64(H64), C67(H67), C68(H68), C70(H70)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C76(H76A,H76B,H76C)
;
_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
Ir1 Ir -0.29197(2) 0.26278(2) 1.00687(2) 0.03431(6) Uani 1 1 d . . . . .
N1 N -0.3769(3) 0.23714(10) 1.0975(2) 0.0406(9) Uani 1 1 d . . . . .
N2 N -0.1292(3) 0.25897(11) 1.0558(2) 0.0411(9) Uani 1 1 d . . . . .
N3 N -0.2789(3) 0.21026(11) 0.9477(2) 0.0440(10) Uani 1 1 d . . . . .
N4 N 0.0394(3) 0.37143(12) 0.8441(2) 0.0545(11) Uani 1 1 d . U . . .
H4A H 0.0824 0.3554 0.8180 0.065 Uiso 1 1 calc R . . . .
H4B H 0.0618 0.3954 0.8341 0.065 Uiso 1 1 calc R . . . .
C1 C -0.3266(5) 0.22077(16) 1.1555(3) 0.0568(14) Uani 1 1 d . . . . .
H1 H -0.2488 0.2227 1.1599 0.068 Uiso 1 1 calc R . . . .
C2 C -0.3856(5) 0.20110(17) 1.2089(3) 0.0645(16) Uani 1 1 d . . . . .
H2 H -0.3483 0.1895 1.2482 0.077 Uiso 1 1 calc R . . . .
C3 C -0.5006(5) 0.19910(17) 1.2028(3) 0.0640(16) Uani 1 1 d . . . . .
H3 H -0.5427 0.1862 1.2383 0.077 Uiso 1 1 calc R . . . .
C4 C -0.5525(5) 0.21610(15) 1.1446(3) 0.0539(14) Uani 1 1 d . . . . .
H4 H -0.6305 0.2147 1.1402 0.065 Uiso 1 1 calc R . . . .
C5 C -0.4900(4) 0.23573(12) 1.0912(3) 0.0398(11) Uani 1 1 d . . . . .
C6 C -0.5347(4) 0.25401(13) 1.0250(3) 0.0405(11) Uani 1 1 d . . . . .
C7 C -0.6491(4) 0.25651(15) 1.0103(3) 0.0548(14) Uani 1 1 d . . . . .
H7 H -0.7009 0.2466 1.0438 0.066 Uiso 1 1 calc R . . . .
C8 C -0.6858(5) 0.27356(17) 0.9468(4) 0.0627(16) Uani 1 1 d . . . . .
H8 H -0.7627 0.2752 0.9373 0.075 Uiso 1 1 calc R . . . .
C9 C -0.6107(5) 0.28820(15) 0.8971(3) 0.0576(14) Uani 1 1 d . . . . .
H9 H -0.6362 0.2997 0.8538 0.069 Uiso 1 1 calc R . . . .
C10 C -0.4972(4) 0.28584(14) 0.9112(3) 0.0486(12) Uani 1 1 d . . . . .
H10 H -0.4473 0.2958 0.8765 0.058 Uiso 1 1 calc R . . . .
C11 C -0.4527(4) 0.26913(12) 0.9755(3) 0.0385(11) Uani 1 1 d . . . . .
C12 C -0.0592(4) 0.22873(15) 1.0514(3) 0.0558(14) Uani 1 1 d . . . . .
H12 H -0.0791 0.2080 1.0213 0.067 Uiso 1 1 calc R . . . .
C13 C 0.0408(5) 0.22702(18) 1.0895(3) 0.0653(16) Uani 1 1 d . . . . .
H13 H 0.0870 0.2054 1.0861 0.078 Uiso 1 1 calc R . . . .
C14 C 0.0712(5) 0.25784(19) 1.1326(3) 0.0688(17) Uani 1 1 d . . . . .
H14 H 0.1381 0.2574 1.1594 0.083 Uiso 1 1 calc R . . . .
C15 C 0.0013(5) 0.28915(18) 1.1353(3) 0.0620(15) Uani 1 1 d . . . . .
H15 H 0.0221 0.3106 1.1632 0.074 Uiso 1 1 calc R . . . .
C16 C -0.0996(4) 0.28956(14) 1.0974(3) 0.0426(12) Uani 1 1 d . . . . .
C17 C -0.1809(4) 0.32095(14) 1.0965(3) 0.0451(12) Uani 1 1 d . . . . .
C18 C -0.1629(5) 0.35619(17) 1.1318(3) 0.0699(17) Uani 1 1 d . . . . .
H18 H -0.0977 0.3599 1.1593 0.084 Uiso 1 1 calc R . . . .
C19 C -0.2399(6) 0.38508(17) 1.1262(4) 0.0764(19) Uani 1 1 d . . . . .
H19 H -0.2266 0.4085 1.1497 0.092 Uiso 1 1 calc R . . . .
C20 C -0.3358(5) 0.38011(15) 1.0869(3) 0.0607(15) Uani 1 1 d . . . . .
H20 H -0.3874 0.4002 1.0827 0.073 Uiso 1 1 calc R . . . .
C21 C -0.3569(4) 0.34518(13) 1.0530(3) 0.0433(12) Uani 1 1 d . . . . .
H21 H -0.4238 0.3420 1.0270 0.052 Uiso 1 1 calc R . . . .
C22 C -0.2811(4) 0.31471(13) 1.0566(2) 0.0363(11) Uani 1 1 d . . . . .
C23 C -0.3135(5) 0.17562(14) 0.9716(4) 0.0617(15) Uani 1 1 d . . . . .
H23 H -0.3467 0.1740 1.0179 0.074 Uiso 1 1 calc R . . . .
C24 C -0.3020(6) 0.14259(17) 0.9309(5) 0.084(2) Uani 1 1 d . . . . .
H24 H -0.3259 0.1189 0.9491 0.101 Uiso 1 1 calc R . . . .
C25 C -0.2542(6) 0.14558(18) 0.8623(5) 0.086(2) Uani 1 1 d . . . . .
H25 H -0.2477 0.1238 0.8327 0.103 Uiso 1 1 calc R . . . .
C26 C -0.2161(5) 0.18032(16) 0.8373(3) 0.0678(17) Uani 1 1 d . . . . .
H26 H -0.1809 0.1821 0.7917 0.081 Uiso 1 1 calc R . . . .
C27 C -0.2304(4) 0.21310(13) 0.8809(3) 0.0452(12) Uani 1 1 d . . . . .
C28 C -0.1937(4) 0.25187(14) 0.8618(3) 0.0437(12) Uani 1 1 d . . . . .
C29 C -0.1337(4) 0.26070(16) 0.7983(3) 0.0570(14) Uani 1 1 d . . . . .
H29 H -0.1182 0.2412 0.7645 0.068 Uiso 1 1 calc R . . . .
C30 C -0.0968(4) 0.29750(17) 0.7842(3) 0.0546(14) Uani 1 1 d . . . . .
H30 H -0.0542 0.3025 0.7423 0.066 Uiso 1 1 calc R . . . .
C31 C -0.1227(4) 0.32700(15) 0.8317(3) 0.0446(12) Uani 1 1 d . . . . .
C32 C -0.1844(4) 0.31870(13) 0.8947(3) 0.0398(11) Uani 1 1 d . . . . .
H32 H -0.2029 0.3389 0.9263 0.048 Uiso 1 1 calc R . . . .
C33 C -0.2203(3) 0.28145(13) 0.9131(2) 0.0337(10) Uani 1 1 d . . . . .
C34 C -0.0805(4) 0.36692(16) 0.8193(3) 0.0586(15) Uani 1 1 d . . . . .
H34A H -0.1276 0.3850 0.8460 0.070 Uiso 1 1 calc R . . . .
H34B H -0.0858 0.3731 0.7672 0.070 Uiso 1 1 calc R . . . .
C35 C 0.0584(5) 0.36371(19) 0.9245(3) 0.0699(16) Uani 1 1 d . U . . .
H35A H 0.0073 0.3795 0.9534 0.084 Uiso 1 1 calc R . . . .
H35B H 0.0418 0.3368 0.9349 0.084 Uiso 1 1 calc R . . . .
C36 C 0.1764(5) 0.37228(18) 0.9468(3) 0.0729(17) Uani 1 1 d . U . . .
H36A H 0.1940 0.3990 0.9352 0.087 Uiso 1 1 calc R . . . .
H36B H 0.2277 0.3559 0.9192 0.087 Uiso 1 1 calc R . . . .
C37 C 0.1924(6) 0.3654(3) 1.0283(4) 0.105(3) Uani 1 1 d . U . . .
H37A H 0.1428 0.3825 1.0556 0.127 Uiso 1 1 calc R . . . .
H37B H 0.1714 0.3390 1.0398 0.127 Uiso 1 1 calc R . . . .
C38 C 0.3120(7) 0.3722(3) 1.0525(5) 0.153(4) Uani 1 1 d . U . . .
H38A H 0.3596 0.3524 1.0326 0.230 Uiso 1 1 calc GR . . . .
H38B H 0.3159 0.3717 1.1053 0.230 Uiso 1 1 calc GR . . . .
H38C H 0.3367 0.3970 1.0350 0.230 Uiso 1 1 calc GR . . . .
Ir2 Ir -0.58377(2) 0.06019(2) 0.82936(2) 0.03607(6) Uani 1 1 d . . . . .
N5 N -0.5203(4) 0.04033(10) 0.7261(2) 0.0414(10) Uani 1 1 d . . . . .
N6 N -0.7495(3) 0.06722(11) 0.7895(2) 0.0474(10) Uani 1 1 d . . . . .
N7 N -0.5392(3) 0.11903(10) 0.8093(2) 0.0399(9) Uani 1 1 d . . . . .
N8 N -0.7238(4) 0.08224(11) 1.1926(2) 0.0506(11) Uani 1 1 d . . . . .
H8A H -0.7410 0.1073 1.1929 0.061 Uiso 1 1 calc R . . . .
H8B H -0.7680 0.0706 1.2254 0.061 Uiso 1 1 calc R . . . .
C39 C -0.5810(6) 0.03662(16) 0.6641(3) 0.0639(16) Uani 1 1 d . . . . .
H39 H -0.6576 0.0422 0.6650 0.077 Uiso 1 1 calc R . . . .
C40 C -0.5322(7) 0.02469(19) 0.5993(3) 0.084(2) Uani 1 1 d . . . . .
H40 H -0.5752 0.0228 0.5565 0.101 Uiso 1 1 calc R . . . .
C41 C -0.4216(8) 0.0157(2) 0.5981(3) 0.086(2) Uani 1 1 d . . . . .
H41 H -0.3882 0.0072 0.5546 0.103 Uiso 1 1 calc R . . . .
C42 C -0.3595(5) 0.01905(15) 0.6603(3) 0.0631(16) Uani 1 1 d . . . . .
H42 H -0.2833 0.0128 0.6598 0.076 Uiso 1 1 calc R . . . .
C43 C -0.4098(4) 0.03201(13) 0.7254(3) 0.0453(12) Uani 1 1 d . . . . .
C44 C -0.3534(4) 0.03663(12) 0.7964(3) 0.0425(12) Uani 1 1 d . . . . .
C45 C -0.2389(4) 0.03029(13) 0.8059(3) 0.0509(13) Uani 1 1 d . . . . .
H45 H -0.1942 0.0243 0.7654 0.061 Uiso 1 1 calc R . . . .
C46 C -0.1914(4) 0.03271(14) 0.8743(3) 0.0568(14) Uani 1 1 d . . . . .
H46 H -0.1141 0.0295 0.8804 0.068 Uiso 1 1 calc R . . . .
C47 C -0.2598(4) 0.04003(14) 0.9347(3) 0.0528(13) Uani 1 1 d . . . . .
H47 H -0.2289 0.0402 0.9818 0.063 Uiso 1 1 calc R . . . .
C48 C -0.3726(4) 0.04700(12) 0.9253(3) 0.0426(12) Uani 1 1 d . . . . .
H48 H -0.4166 0.0519 0.9666 0.051 Uiso 1 1 calc R . . . .
C49 C -0.4239(4) 0.04700(12) 0.8563(2) 0.0374(11) Uani 1 1 d . . . . .
C50 C -0.7931(5) 0.09971(18) 0.7610(3) 0.0719(17) Uani 1 1 d . . . . .
H50 H -0.7499 0.1221 0.7622 0.086 Uiso 1 1 calc R . . . .
C51B C -0.8977(6) 0.1013(2) 0.7306(5) 0.109(3) Uani 1 1 d . . . . .
H51B H -0.9262 0.1244 0.7122 0.131 Uiso 1 1 calc R . . . .
C52B C -0.9606(6) 0.0677(2) 0.7277(5) 0.115(3) Uani 1 1 d . . . . .
H52B H -1.0312 0.0678 0.7053 0.138 Uiso 1 1 calc R . . . .
C53 C -0.9198(5) 0.0353(2) 0.7570(4) 0.082(2) Uani 1 1 d . . . . .
H53 H -0.9634 0.0130 0.7568 0.099 Uiso 1 1 calc R . . . .
C54 C -0.8126(4) 0.03455(15) 0.7880(3) 0.0526(13) Uani 1 1 d . . . . .
C55 C -0.7564(4) 0.00088(14) 0.8199(3) 0.0507(13) Uani 1 1 d . . . . .
C56 C -0.8066(5) -0.03541(17) 0.8224(3) 0.0693(17) Uani 1 1 d . . . . .
H56 H -0.8784 -0.0389 0.8028 0.083 Uiso 1 1 calc R . . . .
C57 C -0.7510(6) -0.06610(16) 0.8537(4) 0.0731(18) Uani 1 1 d . . . . .
H57 H -0.7846 -0.0903 0.8550 0.088 Uiso 1 1 calc R . . . .
C58 C -0.6457(5) -0.06080(14) 0.8829(3) 0.0601(15) Uani 1 1 d . . . . .
H58 H -0.6077 -0.0815 0.9039 0.072 Uiso 1 1 calc R . . . .
C59 C -0.5957(4) -0.02472(13) 0.8812(3) 0.0473(12) Uani 1 1 d . . . . .
H59 H -0.5254 -0.0216 0.9030 0.057 Uiso 1 1 calc R . . . .
C60 C -0.6468(4) 0.00710(13) 0.8481(2) 0.0413(11) Uani 1 1 d . . . . .
C61 C -0.4989(5) 0.13342(14) 0.7465(3) 0.0523(13) Uani 1 1 d . . . . .
H61 H -0.4825 0.1165 0.7082 0.063 Uiso 1 1 calc R . . . .
C62 C -0.4807(5) 0.17186(16) 0.7358(3) 0.0677(17) Uani 1 1 d . . . . .
H62 H -0.4523 0.1809 0.6912 0.081 Uiso 1 1 calc R . . . .
C63 C -0.5048(5) 0.19695(16) 0.7918(3) 0.0667(17) Uani 1 1 d . . . . .
H63 H -0.4931 0.2233 0.7856 0.080 Uiso 1 1 calc R . . . .
C64 C -0.5467(5) 0.18297(14) 0.8577(3) 0.0562(14) Uani 1 1 d . . . . .
H64 H -0.5643 0.1998 0.8960 0.067 Uiso 1 1 calc R . . . .
C65 C -0.5622(4) 0.14347(13) 0.8660(3) 0.0415(11) Uani 1 1 d . . . . .
C66 C -0.6057(4) 0.12429(12) 0.9319(2) 0.0378(11) Uani 1 1 d . . . . .
C67 C -0.6286(5) 0.14476(14) 0.9965(3) 0.0558(14) Uani 1 1 d . . . . .
H67 H -0.6143 0.1712 0.9983 0.067 Uiso 1 1 calc R . . . .
C68 C -0.6719(5) 0.12648(14) 1.0570(3) 0.0595(15) Uani 1 1 d . . . . .
H68 H -0.6879 0.1405 1.0995 0.071 Uiso 1 1 calc R . . . .
C69 C -0.6918(4) 0.08701(14) 1.0549(3) 0.0476(12) Uani 1 1 d . . . . .
C70 C -0.6653(4) 0.06654(13) 0.9911(3) 0.0403(11) Uani 1 1 d . . . . .
H70 H -0.6758 0.0399 0.9909 0.048 Uiso 1 1 calc R . . . .
C71 C -0.6236(4) 0.08426(12) 0.9273(2) 0.0344(10) Uani 1 1 d . . . . .
C72 C -0.7484(5) 0.06612(15) 1.1176(3) 0.0624(16) Uani 1 1 d . . . . .
H72A H -0.8292 0.0668 1.1096 0.075 Uiso 1 1 calc R . . . .
H72B H -0.7251 0.0393 1.1165 0.075 Uiso 1 1 calc R . . . .
C73 C -0.6052(5) 0.07769(17) 1.2161(3) 0.0671(16) Uani 1 1 d . . . . .
H73A H -0.5574 0.0934 1.1848 0.080 Uiso 1 1 calc R . . . .
H73B H -0.5828 0.0510 1.2098 0.080 Uiso 1 1 calc R . . . .
C74 C -0.5883(5) 0.08930(19) 1.2954(4) 0.0750(17) Uani 1 1 d . . . . .
H74A H -0.6336 0.0730 1.3271 0.090 Uiso 1 1 calc R . . . .
H74B H -0.6121 0.1158 1.3023 0.090 Uiso 1 1 calc R . . . .
C75 C -0.4640(7) 0.0852(3) 1.3159(4) 0.115(3) Uani 1 1 d . . . . .
H75A H -0.4403 0.0589 1.3064 0.138 Uiso 1 1 calc R . . . .
H75B H -0.4198 0.1021 1.2844 0.138 Uiso 1 1 calc R . . . .
C76 C -0.4406(10) 0.0944(3) 1.3911(6) 0.182(5) Uani 1 1 d . . . . .
H76A H -0.4625 0.1206 1.4008 0.273 Uiso 1 1 calc GR . . . .
H76B H -0.3614 0.0915 1.4004 0.273 Uiso 1 1 calc GR . . . .
H76C H -0.4822 0.0774 1.4227 0.273 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.79915(11) 0.16685(4) 1.23044(8) 0.0585(3) Uani 1 1 d . . . . .
Cl2 Cl -0.89877(13) 0.04502(4) 1.30286(10) 0.0757(5) 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 N1 2.124(4) . y
Ir1 N2 2.129(4) . y
Ir1 N3 2.118(4) . y
Ir1 C11 2.003(5) . y
Ir1 C22 2.016(4) . y
Ir1 C33 2.009(4) . y
N1 C1 1.334(6) . ?
N1 C5 1.348(6) . ?
N2 C12 1.339(6) . ?
N2 C16 1.347(6) . ?
N3 C23 1.340(6) . ?
N3 C27 1.344(6) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C34 1.500(6) . ?
N4 C35 1.500(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(6) . ?
C5 C6 1.458(7) . ?
C6 C7 1.386(7) . ?
C6 C11 1.423(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.404(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(7) . ?
C16 C17 1.454(7) . ?
C17 C18 1.394(7) . ?
C17 C22 1.408(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.354(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(7) . ?
C27 C28 1.453(7) . ?
C28 C29 1.389(7) . ?
C28 C33 1.419(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.371(7) . ?
C31 C32 1.388(6) . ?
C31 C34 1.488(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.399(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.487(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.510(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.503(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Ir2 N5 2.133(4) . y
Ir2 N6 2.109(4) . y
Ir2 N7 2.136(4) . y
Ir2 C49 2.011(5) . y
Ir2 C60 2.014(5) . y
Ir2 C71 2.019(4) . y
N5 C39 1.340(6) . ?
N5 C43 1.343(6) . ?
N6 C50 1.342(6) . ?
N6 C54 1.357(6) . ?
N7 C61 1.332(6) . ?
N7 C65 1.360(6) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 C72 1.500(6) . ?
N8 C73 1.477(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.349(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.353(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.398(7) . ?
C43 C44 1.459(7) . ?
C44 C45 1.387(7) . ?
C44 C49 1.418(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.365(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.386(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.372(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.390(6) . ?
C50 H50 0.9300 . ?
C50 C51B 1.359(8) . ?
C51B H51B 0.9300 . ?
C51B C52B 1.382(9) . ?
C52B H52B 0.9300 . ?
C52B C53 1.332(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.391(7) . ?
C54 C55 1.462(7) . ?
C55 C56 1.391(7) . ?
C55 C60 1.414(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.374(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.368(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.384(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.394(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.363(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.367(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.382(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.388(6) . ?
C65 C66 1.462(6) . ?
C66 C67 1.395(6) . ?
C66 C71 1.405(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.369(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.388(6) . ?
C69 C70 1.393(6) . ?
C69 C72 1.506(7) . ?
C70 H70 0.9300 . ?
C70 C71 1.401(6) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.507(8) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.527(9) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.429(11) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 94.72(14) . . y
N3 Ir1 N1 93.93(15) . . y
N3 Ir1 N2 95.24(15) . . y
C11 Ir1 N1 79.26(17) . . y
C11 Ir1 N2 171.52(16) . . y
C11 Ir1 N3 91.16(16) . . y
C11 Ir1 C22 95.15(18) . . y
C11 Ir1 C33 97.33(18) . . y
C22 Ir1 N1 93.25(15) . . y
C22 Ir1 N2 79.12(17) . . y
C22 Ir1 N3 171.22(16) . . y
C33 Ir1 N1 172.49(16) . . y
C33 Ir1 N2 89.33(16) . . y
C33 Ir1 N3 79.38(16) . . y
C33 Ir1 C22 93.73(17) . . y
C1 N1 Ir1 125.1(3) . . ?
C1 N1 C5 119.7(4) . . ?
C5 N1 Ir1 115.0(3) . . ?
C12 N2 Ir1 125.9(3) . . ?
C12 N2 C16 119.1(4) . . ?
C16 N2 Ir1 114.9(3) . . ?
C23 N3 Ir1 125.6(4) . . ?
C23 N3 C27 119.2(4) . . ?
C27 N3 Ir1 115.2(3) . . ?
H4A N4 H4B 107.6 . . ?
C34 N4 H4A 108.6 . . ?
C34 N4 H4B 108.6 . . ?
C35 N4 H4A 108.6 . . ?
C35 N4 H4B 108.6 . . ?
C35 N4 C34 114.5(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.2(5) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 126.1(5) . . ?
C7 C6 C5 122.7(4) . . ?
C7 C6 C11 121.7(5) . . ?
C11 C6 C5 115.5(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 123.2(5) . . ?
C11 C10 H10 118.4 . . ?
C6 C11 Ir1 115.6(3) . . ?
C10 C11 Ir1 129.7(4) . . ?
C10 C11 C6 114.8(4) . . ?
N2 C12 H12 118.7 . . ?
N2 C12 C13 122.6(5) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(5) . . ?
C16 C15 H15 119.5 . . ?
N2 C16 C15 119.8(5) . . ?
N2 C16 C17 114.1(4) . . ?
C15 C16 C17 126.1(5) . . ?
C18 C17 C16 123.2(5) . . ?
C18 C17 C22 120.0(5) . . ?
C22 C17 C16 116.8(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.9(5) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 Ir1 114.9(3) . . ?
C21 C22 Ir1 128.0(4) . . ?
C21 C22 C17 117.0(4) . . ?
N3 C23 H23 118.6 . . ?
N3 C23 C24 122.9(6) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.9(6) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.3(6) . . ?
C27 C26 H26 120.3 . . ?
N3 C27 C26 120.2(5) . . ?
N3 C27 C28 114.3(4) . . ?
C26 C27 C28 125.5(5) . . ?
C29 C28 C27 123.7(4) . . ?
C29 C28 C33 119.9(5) . . ?
C33 C28 C27 116.3(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 118.8(4) . . ?
C30 C31 C34 121.5(4) . . ?
C32 C31 C34 119.7(5) . . ?
C31 C32 H32 118.4 . . ?
C31 C32 C33 123.2(4) . . ?
C33 C32 H32 118.4 . . ?
C28 C33 Ir1 114.6(3) . . ?
C32 C33 Ir1 128.8(3) . . ?
C32 C33 C28 116.2(4) . . ?
N4 C34 H34A 109.3 . . ?
N4 C34 H34B 109.3 . . ?
C31 C34 N4 111.8(4) . . ?
C31 C34 H34A 109.3 . . ?
C31 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
N4 C35 H35A 109.3 . . ?
N4 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 N4 111.7(5) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 C37 110.6(5) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 C36 112.3(7) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 Ir2 N7 94.03(14) . . y
N6 Ir2 N5 93.77(16) . . y
N6 Ir2 N7 93.56(15) . . y
C49 Ir2 N5 78.87(17) . . y
C49 Ir2 N6 171.40(16) . . y
C49 Ir2 N7 91.41(15) . . y
C49 Ir2 C60 95.87(18) . . y
C49 Ir2 C71 95.82(17) . . y
C60 Ir2 N5 89.16(16) . . y
C60 Ir2 N6 79.43(18) . . y
C60 Ir2 N7 172.49(17) . . y
C60 Ir2 C71 98.13(17) . . y
C71 Ir2 N5 171.43(16) . . y
C71 Ir2 N6 92.01(16) . . y
C71 Ir2 N7 79.29(16) . . y
C39 N5 Ir2 125.3(4) . . ?
C39 N5 C43 119.8(4) . . ?
C43 N5 Ir2 115.0(3) . . ?
C50 N6 Ir2 126.0(4) . . ?
C50 N6 C54 118.6(5) . . ?
C54 N6 Ir2 115.2(3) . . ?
C61 N7 Ir2 126.3(3) . . ?
C61 N7 C65 119.1(4) . . ?
C65 N7 Ir2 114.5(3) . . ?
H8A N8 H8B 107.6 . . ?
C72 N8 H8A 108.8 . . ?
C72 N8 H8B 108.8 . . ?
C73 N8 H8A 108.8 . . ?
C73 N8 H8B 108.8 . . ?
C73 N8 C72 114.0(4) . . ?
N5 C39 H39 119.3 . . ?
N5 C39 C40 121.3(6) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(6) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.7(6) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(6) . . ?
C43 C42 H42 120.0 . . ?
N5 C43 C42 119.6(5) . . ?
N5 C43 C44 114.6(4) . . ?
C42 C43 C44 125.8(5) . . ?
C45 C44 C43 122.7(4) . . ?
C45 C44 C49 121.6(5) . . ?
C49 C44 C43 115.7(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(5) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(5) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.6(5) . . ?
C49 C48 H48 118.7 . . ?
C44 C49 Ir2 115.4(3) . . ?
C48 C49 Ir2 129.1(3) . . ?
C48 C49 C44 115.5(4) . . ?
N6 C50 H50 118.6 . . ?
N6 C50 C51B 122.8(6) . . ?
C51B C50 H50 118.6 . . ?
C50 C51B H51B 120.8 . . ?
C50 C51B C52B 118.4(6) . . ?
C52B C51B H51B 120.8 . . ?
C51B C52B H52B 120.1 . . ?
C53 C52B C51B 119.7(6) . . ?
C53 C52B H52B 120.1 . . ?
C52B C53 H53 119.7 . . ?
C52B C53 C54 120.7(6) . . ?
C54 C53 H53 119.7 . . ?
N6 C54 C53 119.8(5) . . ?
N6 C54 C55 113.9(4) . . ?
C53 C54 C55 126.3(5) . . ?
C56 C55 C54 122.6(5) . . ?
C56 C55 C60 121.3(5) . . ?
C60 C55 C54 116.1(4) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(6) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(5) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.3(5) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 118.8 . . ?
C58 C59 C60 122.5(5) . . ?
C60 C59 H59 118.8 . . ?
C55 C60 Ir2 114.8(4) . . ?
C59 C60 Ir2 129.3(4) . . ?
C59 C60 C55 115.8(4) . . ?
N7 C61 H61 118.5 . . ?
N7 C61 C62 123.0(5) . . ?
C62 C61 H61 118.5 . . ?
C61 C62 H62 120.6 . . ?
C61 C62 C63 118.8(5) . . ?
C63 C62 H62 120.6 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.7(5) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.1(5) . . ?
C65 C64 H64 120.4 . . ?
N7 C65 C64 120.3(4) . . ?
N7 C65 C66 114.0(4) . . ?
C64 C65 C66 125.7(4) . . ?
C67 C66 C65 121.6(4) . . ?
C67 C66 C71 121.5(4) . . ?
C71 C66 C65 116.9(4) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.8(4) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.8(5) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 C70 119.1(4) . . ?
C68 C69 C72 121.9(4) . . ?
C70 C69 C72 118.9(4) . . ?
C69 C70 H70 118.5 . . ?
C69 C70 C71 122.9(4) . . ?
C71 C70 H70 118.5 . . ?
C66 C71 Ir2 115.1(3) . . ?
C70 C71 Ir2 129.0(3) . . ?
C70 C71 C66 115.9(4) . . ?
N8 C72 C69 114.8(4) . . ?
N8 C72 H72A 108.6 . . ?
N8 C72 H72B 108.6 . . ?
C69 C72 H72A 108.6 . . ?
C69 C72 H72B 108.6 . . ?
H72A C72 H72B 107.5 . . ?
N8 C73 H73A 109.2 . . ?
N8 C73 H73B 109.2 . . ?
N8 C73 C74 111.9(5) . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
C73 C74 H74A 109.7 . . ?
C73 C74 H74B 109.7 . . ?
C73 C74 C75 109.7(6) . . ?
H74A C74 H74B 108.2 . . ?
C75 C74 H74A 109.7 . . ?
C75 C74 H74B 109.7 . . ?
C74 C75 H75A 108.9 . . ?
C74 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 C74 113.5(8) . . ?
C76 C75 H75A 108.9 . . ?
C76 C75 H75B 108.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A Cl1 0.89 2.26 3.112(4) 160.7 4_665
N4 H4B Cl2 0.89 2.19 3.077(4) 174.2 4_665
C1 H1 N2 0.93 2.68 3.243(6) 120.0 .
N8 H8A Cl1 0.89 2.28 3.140(4) 162.1 .
N8 H8B Cl2 0.89 2.27 3.159(4) 172.9 .

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 C1 C2 -173.1(4) . . . . ?
Ir1 N1 C5 C4 173.9(3) . . . . ?
Ir1 N1 C5 C6 -3.2(5) . . . . ?
Ir1 N2 C12 C13 -174.4(4) . . . . ?
Ir1 N2 C16 C15 176.1(4) . . . . ?
Ir1 N2 C16 C17 -4.6(5) . . . . ?
Ir1 N3 C23 C24 -179.5(4) . . . . ?
Ir1 N3 C27 C26 179.3(4) . . . . ?
Ir1 N3 C27 C28 0.9(5) . . . . ?
N1 C1 C2 C3 -1.4(9) . . . . ?
N1 C5 C6 C7 -177.8(4) . . . . ?
N1 C5 C6 C11 2.5(6) . . . . ?
N2 C12 C13 C14 -1.3(9) . . . . ?
N2 C16 C17 C18 -175.5(5) . . . . ?
N2 C16 C17 C22 3.5(6) . . . . ?
N3 C23 C24 C25 -0.8(10) . . . . ?
N3 C27 C28 C29 174.7(5) . . . . ?
N3 C27 C28 C33 -4.0(6) . . . . ?
N4 C35 C36 C37 178.3(6) . . . . ?
C1 N1 C5 C4 -1.9(7) . . . . ?
C1 N1 C5 C6 -179.0(4) . . . . ?
C1 C2 C3 C4 0.5(9) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 N1 1.0(7) . . . . ?
C3 C4 C5 C6 177.7(5) . . . . ?
C4 C5 C6 C7 5.3(7) . . . . ?
C4 C5 C6 C11 -174.4(4) . . . . ?
C5 N1 C1 C2 2.1(8) . . . . ?
C5 C6 C7 C8 -179.2(5) . . . . ?
C5 C6 C11 Ir1 -0.5(5) . . . . ?
C5 C6 C11 C10 178.6(4) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C7 C6 C11 Ir1 179.8(4) . . . . ?
C7 C6 C11 C10 -1.1(6) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C9 C10 C11 Ir1 -180.0(4) . . . . ?
C9 C10 C11 C6 1.1(7) . . . . ?
C11 C6 C7 C8 0.5(7) . . . . ?
C12 N2 C16 C15 -0.7(7) . . . . ?
C12 N2 C16 C17 178.6(4) . . . . ?
C12 C13 C14 C15 -0.6(9) . . . . ?
C13 C14 C15 C16 1.9(9) . . . . ?
C14 C15 C16 N2 -1.3(8) . . . . ?
C14 C15 C16 C17 179.5(5) . . . . ?
C15 C16 C17 C18 3.7(8) . . . . ?
C15 C16 C17 C22 -177.3(5) . . . . ?
C16 N2 C12 C13 2.0(7) . . . . ?
C16 C17 C18 C19 177.0(6) . . . . ?
C16 C17 C22 Ir1 -0.5(5) . . . . ?
C16 C17 C22 C21 -177.3(4) . . . . ?
C17 C18 C19 C20 0.5(10) . . . . ?
C18 C17 C22 Ir1 178.5(4) . . . . ?
C18 C17 C22 C21 1.7(7) . . . . ?
C18 C19 C20 C21 1.2(10) . . . . ?
C19 C20 C21 C22 -1.4(8) . . . . ?
C20 C21 C22 Ir1 -176.4(4) . . . . ?
C20 C21 C22 C17 -0.1(7) . . . . ?
C22 C17 C18 C19 -1.9(9) . . . . ?
C23 N3 C27 C26 -0.1(7) . . . . ?
C23 N3 C27 C28 -178.4(4) . . . . ?
C23 C24 C25 C26 2.3(10) . . . . ?
C24 C25 C26 C27 -2.6(10) . . . . ?
C25 C26 C27 N3 1.5(8) . . . . ?
C25 C26 C27 C28 179.6(6) . . . . ?
C26 C27 C28 C29 -3.5(8) . . . . ?
C26 C27 C28 C33 177.8(5) . . . . ?
C27 N3 C23 C24 -0.2(8) . . . . ?
C27 C28 C29 C30 -177.2(5) . . . . ?
C27 C28 C33 Ir1 5.2(5) . . . . ?
C27 C28 C33 C32 179.7(4) . . . . ?
C28 C29 C30 C31 -2.6(8) . . . . ?
C29 C28 C33 Ir1 -173.5(4) . . . . ?
C29 C28 C33 C32 0.9(7) . . . . ?
C29 C30 C31 C32 1.3(8) . . . . ?
C29 C30 C31 C34 177.8(5) . . . . ?
C30 C31 C32 C33 1.1(7) . . . . ?
C30 C31 C34 N4 -79.9(6) . . . . ?
C31 C32 C33 Ir1 171.3(4) . . . . ?
C31 C32 C33 C28 -2.2(7) . . . . ?
C32 C31 C34 N4 96.6(5) . . . . ?
C33 C28 C29 C30 1.5(8) . . . . ?
C34 N4 C35 C36 -174.6(5) . . . . ?
C34 C31 C32 C33 -175.4(4) . . . . ?
C35 N4 C34 C31 -60.5(6) . . . . ?
C35 C36 C37 C38 177.7(7) . . . . ?
Ir2 N5 C39 C40 178.0(4) . . . . ?
Ir2 N5 C43 C42 -179.5(3) . . . . ?
Ir2 N5 C43 C44 2.2(5) . . . . ?
Ir2 N6 C50 C51B 174.2(6) . . . . ?
Ir2 N6 C54 C53 -174.7(5) . . . . ?
Ir2 N6 C54 C55 4.6(6) . . . . ?
Ir2 N7 C61 C62 174.7(4) . . . . ?
Ir2 N7 C65 C64 -174.2(4) . . . . ?
Ir2 N7 C65 C66 4.1(5) . . . . ?
N5 C39 C40 C41 1.5(10) . . . . ?
N5 C43 C44 C45 -178.4(4) . . . . ?
N5 C43 C44 C49 3.5(6) . . . . ?
N6 C50 C51B C52B -1.3(13) . . . . ?
N6 C54 C55 C56 -179.0(5) . . . . ?
N6 C54 C55 C60 0.7(7) . . . . ?
N7 C61 C62 C63 -0.1(9) . . . . ?
N7 C65 C66 C67 177.0(5) . . . . ?
N7 C65 C66 C71 -3.2(6) . . . . ?
N8 C73 C74 C75 -178.2(6) . . . . ?
C39 N5 C43 C42 -0.8(7) . . . . ?
C39 N5 C43 C44 -179.1(4) . . . . ?
C39 C40 C41 C42 -1.1(11) . . . . ?
C40 C41 C42 C43 -0.3(10) . . . . ?
C41 C42 C43 N5 1.3(8) . . . . ?
C41 C42 C43 C44 179.3(5) . . . . ?
C42 C43 C44 C45 3.5(7) . . . . ?
C42 C43 C44 C49 -174.7(4) . . . . ?
C43 N5 C39 C40 -0.5(8) . . . . ?
C43 C44 C45 C46 -176.0(4) . . . . ?
C43 C44 C49 Ir2 -7.8(5) . . . . ?
C43 C44 C49 C48 172.8(4) . . . . ?
C44 C45 C46 C47 2.6(7) . . . . ?
C45 C44 C49 Ir2 174.0(3) . . . . ?
C45 C44 C49 C48 -5.4(6) . . . . ?
C45 C46 C47 C48 -3.8(7) . . . . ?
C46 C47 C48 C49 0.2(7) . . . . ?
C47 C48 C49 Ir2 -175.1(3) . . . . ?
C47 C48 C49 C44 4.2(6) . . . . ?
C49 C44 C45 C46 2.1(7) . . . . ?
C50 N6 C54 C53 0.2(8) . . . . ?
C50 N6 C54 C55 179.5(5) . . . . ?
C50 C51B C52B C53 2.6(14) . . . . ?
C51B C52B C53 C54 -2.6(14) . . . . ?
C52B C53 C54 N6 1.1(10) . . . . ?
C52B C53 C54 C55 -178.0(7) . . . . ?
C53 C54 C55 C56 0.2(9) . . . . ?
C53 C54 C55 C60 179.9(6) . . . . ?
C54 N6 C50 C51B -0.1(10) . . . . ?
C54 C55 C56 C57 -179.3(5) . . . . ?
C54 C55 C60 Ir2 -5.9(6) . . . . ?
C54 C55 C60 C59 177.4(4) . . . . ?
C55 C56 C57 C58 0.4(9) . . . . ?
C56 C55 C60 Ir2 173.8(4) . . . . ?
C56 C55 C60 C59 -2.9(7) . . . . ?
C56 C57 C58 C59 0.3(9) . . . . ?
C57 C58 C59 C60 -2.4(8) . . . . ?
C58 C59 C60 Ir2 -172.6(4) . . . . ?
C58 C59 C60 C55 3.6(7) . . . . ?
C60 C55 C56 C57 1.0(9) . . . . ?
C61 N7 C65 C64 1.8(7) . . . . ?
C61 N7 C65 C66 -179.8(4) . . . . ?
C61 C62 C63 C64 0.1(10) . . . . ?
C62 C63 C64 C65 0.8(9) . . . . ?
C63 C64 C65 N7 -1.8(8) . . . . ?
C63 C64 C65 C66 -179.9(5) . . . . ?
C64 C65 C66 C67 -4.8(8) . . . . ?
C64 C65 C66 C71 175.0(5) . . . . ?
C65 N7 C61 C62 -0.9(8) . . . . ?
C65 C66 C67 C68 178.4(5) . . . . ?
C65 C66 C71 Ir2 0.7(5) . . . . ?
C65 C66 C71 C70 -180.0(4) . . . . ?
C66 C67 C68 C69 0.9(9) . . . . ?
C67 C66 C71 Ir2 -179.5(4) . . . . ?
C67 C66 C71 C70 -0.2(7) . . . . ?
C67 C68 C69 C70 1.2(8) . . . . ?
C67 C68 C69 C72 -174.7(6) . . . . ?
C68 C69 C70 C71 -2.9(8) . . . . ?
C68 C69 C72 N8 -33.0(8) . . . . ?
C69 C70 C71 Ir2 -178.5(4) . . . . ?
C69 C70 C71 C66 2.3(7) . . . . ?
C70 C69 C72 N8 151.2(5) . . . . ?
C71 C66 C67 C68 -1.4(8) . . . . ?
C72 N8 C73 C74 -172.2(5) . . . . ?
C72 C69 C70 C71 173.1(5) . . . . ?
C73 N8 C72 C69 -66.8(6) . . . . ?
C73 C74 C75 C76 -178.0(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 524.1 91.8 ?
2 0.000 0.000 0.500 264.9 45.5 ?
3 0.000 0.500 0.500 524.1 91.8 ?
4 0.000 0.500 0.000 264.9 45.5 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_preparation       Luminescent
