# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_me337
_database_code_depnum_ccdc_archive 'CCDC 1062816'
_audit_update_record             
;
2015-05-01 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_audit_creation_date             07/24/2014
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'complex 3'
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H23 N4 F4 Ir,B F4, 2(C H Cl3), C H2 Cl2'
_chemical_formula_sum            'C45 H27 B Cl8 F8 Ir N4'
_chemical_formula_weight         1262.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   9.2828(8)
_cell_length_b                   22.6451(19)
_cell_length_c                   24.351(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1920(10)
_cell_angle_gamma                90.00
_cell_volume                     5078.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    949
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'slightly yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2460
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_T_max  0.7256
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52915
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.48
_reflns_number_total             10464
_reflns_number_gt                8322
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0716P)²+15.7367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10464
_refine_ls_number_parameters     626
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.70163(3) 0.160360(12) 0.020370(12) 0.04414(11) Uani 1 1 d . . .
C1 C 0.7967(8) 0.0795(3) 0.0348(3) 0.0453(16) Uani 1 1 d . . .
C2 C 0.9147(9) 0.0663(3) 0.0739(3) 0.0564(19) Uani 1 1 d . . .
H2 H 0.9582 0.0957 0.0970 0.068 Uiso 1 1 calc R . .
C3 C 0.9670(10) 0.0084(4) 0.0781(4) 0.064(2) Uani 1 1 d . . .
C4 C 0.9064(10) -0.0360(4) 0.0467(4) 0.067(2) Uani 1 1 d . . .
H4 H 0.9422 -0.0744 0.0504 0.081 Uiso 1 1 calc R . .
C5 C 0.7901(10) -0.0221(3) 0.0092(4) 0.061(2) Uani 1 1 d . . .
C6 C 0.7325(8) 0.0341(3) 0.0014(3) 0.0513(18) Uani 1 1 d . . .
F1 F 1.0813(7) -0.0037(3) 0.1158(3) 0.0946(18) Uani 1 1 d . . .
F2 F 0.7272(7) -0.0680(2) -0.0232(3) 0.0862(16) Uani 1 1 d . . .
C7 C 0.6094(8) 0.0516(3) -0.0384(3) 0.0491(17) Uani 1 1 d . . .
C8 C 0.5277(10) 0.0154(4) -0.0772(4) 0.066(2) Uani 1 1 d . . .
H8 H 0.5481 -0.0248 -0.0783 0.079 Uiso 1 1 calc R . .
C9 C 0.4184(10) 0.0387(4) -0.1134(4) 0.072(3) Uani 1 1 d . . .
H9 H 0.3642 0.0142 -0.1388 0.086 Uiso 1 1 calc R . .
C10 C 0.3876(10) 0.0981(4) -0.1126(4) 0.069(2) Uani 1 1 d . . .
H10 H 0.3164 0.1147 -0.1382 0.083 Uiso 1 1 calc R . .
C11 C 0.4653(9) 0.1318(4) -0.0728(3) 0.0574(19) Uani 1 1 d . . .
H11 H 0.4413 0.1715 -0.0705 0.069 Uiso 1 1 calc R . .
N1 N 0.5744(6) 0.1107(3) -0.0368(2) 0.0474(14) Uani 1 1 d . . .
N2 N 0.8616(7) 0.2031(3) 0.0721(3) 0.0529(15) Uani 1 1 d . . .
C12 C 0.9753(9) 0.2048(4) -0.0095(4) 0.061(2) Uani 1 1 d . . .
C13 C 0.8491(8) 0.1767(3) -0.0347(3) 0.0457(16) Uani 1 1 d . . .
C14 C 0.8342(9) 0.1634(3) -0.0911(3) 0.0554(18) Uani 1 1 d . . .
H14 H 0.7509 0.1449 -0.1081 0.066 Uiso 1 1 calc R . .
C15 C 0.9819(8) 0.2204(4) 0.0487(4) 0.061(2) Uani 1 1 d . . .
C16 C 0.8524(11) 0.2153(4) 0.1257(4) 0.074(3) Uani 1 1 d . . .
C17 C 0.9642(13) 0.2432(6) 0.1582(5) 0.099(4) Uani 1 1 d . . .
H17 H 0.9617 0.2484 0.1960 0.119 Uiso 1 1 calc R . .
C18 C 0.9444(12) 0.1781(4) -0.1210(4) 0.075(3) Uani 1 1 d . . .
C19 C 1.0717(11) 0.2038(5) -0.0990(5) 0.080(3) Uani 1 1 d . . .
H19 H 1.1448 0.2127 -0.1205 0.096 Uiso 1 1 calc R . .
C20 C 1.0856(9) 0.2159(4) -0.0435(5) 0.077(3) Uani 1 1 d . . .
C21 C 1.0896(12) 0.2518(6) 0.0804(6) 0.103(4) Uani 1 1 d . . .
H21 H 1.1698 0.2649 0.0646 0.124 Uiso 1 1 calc R . .
F3 F 1.2120(7) 0.2404(4) -0.0205(3) 0.124(3) Uani 1 1 d . . .
F4 F 0.9299(8) 0.1650(3) -0.1753(3) 0.108(2) Uani 1 1 d . . .
C22 C 1.0802(12) 0.2633(6) 0.1329(6) 0.109(4) Uani 1 1 d . . .
H22 H 1.1528 0.2853 0.1533 0.130 Uiso 1 1 calc R . .
C23 C 0.6028(8) 0.2389(3) 0.0046(3) 0.0487(17) Uani 1 1 d . . .
C42 C 0.5697(8) 0.1479(3) 0.0790(3) 0.0511(18) Uani 1 1 d . . .
N3 N 0.5465(7) 0.2838(3) 0.0029(3) 0.0581(16) Uani 1 1 d . . .
C24 C 0.4811(10) 0.3399(4) 0.0051(5) 0.071(2) Uani 1 1 d . . .
C25 C 0.4825(10) 0.3654(4) 0.0571(5) 0.072(3) Uani 1 1 d . . .
C26 C 0.4211(16) 0.4222(5) 0.0577(6) 0.110(4) Uani 1 1 d . . .
H26 H 0.4180 0.4416 0.0912 0.132 Uiso 1 1 calc R . .
C27 C 0.3638(17) 0.4500(5) 0.0073(7) 0.122(5) Uani 1 1 d . . .
H27 H 0.3261 0.4880 0.0077 0.146 Uiso 1 1 calc R . .
C28 C 0.4246(13) 0.3666(5) -0.0445(5) 0.090(3) Uani 1 1 d . . .
H28 H 0.4278 0.3480 -0.0784 0.108 Uiso 1 1 calc R . .
C29 C 0.3645(16) 0.4209(6) -0.0410(6) 0.116(5) Uani 1 1 d . . .
H29 H 0.3219 0.4389 -0.0733 0.139 Uiso 1 1 calc R . .
C30 C 0.5327(11) 0.3359(4) 0.1095(4) 0.071(2) Uani 1 1 d . . .
C31 C 0.4750(9) 0.2820(4) 0.1234(4) 0.060(2) Uani 1 1 d . . .
H31 H 0.4116 0.2624 0.0969 0.072 Uiso 1 1 calc R . .
C32 C 0.6363(13) 0.3633(5) 0.1490(6) 0.093(3) Uani 1 1 d . . .
H32 H 0.6807 0.3985 0.1409 0.111 Uiso 1 1 calc R . .
C33 C 0.6707(14) 0.3358(6) 0.2009(6) 0.099(4) Uani 1 1 d . . .
H33 H 0.7395 0.3531 0.2270 0.118 Uiso 1 1 calc R . .
C34 C 0.5083(10) 0.2565(4) 0.1749(4) 0.066(2) Uani 1 1 d . . .
C35 C 0.6063(12) 0.2846(5) 0.2139(4) 0.084(3) Uani 1 1 d . . .
H35 H 0.6281 0.2684 0.2491 0.100 Uiso 1 1 calc R . .
C36 C 0.4293(9) 0.2037(4) 0.1904(3) 0.064(2) Uani 1 1 d . . .
C37 C 0.3562(12) 0.2029(5) 0.2377(4) 0.086(3) Uani 1 1 d . . .
H37 H 0.3681 0.2347 0.2621 0.103 Uiso 1 1 calc R . .
C38 C 0.2676(14) 0.1568(5) 0.2493(5) 0.099(4) Uani 1 1 d . . .
H38 H 0.2153 0.1591 0.2794 0.118 Uiso 1 1 calc R . .
C39 C 0.2571(14) 0.1078(5) 0.2163(5) 0.107(4) Uani 1 1 d . . .
H39 H 0.1992 0.0764 0.2248 0.128 Uiso 1 1 calc R . .
C40 C 0.3308(12) 0.1039(5) 0.1704(5) 0.091(3) Uani 1 1 d . . .
H40 H 0.3234 0.0705 0.1480 0.109 Uiso 1 1 calc R . .
C41 C 0.4175(9) 0.1522(4) 0.1588(4) 0.065(2) Uani 1 1 d . . .
N4 N 0.4967(7) 0.1482(3) 0.1119(3) 0.0532(15) Uani 1 1 d . . .
Cl4 Cl 0.9176(13) 0.0273(4) 0.3039(4) 0.343(6) Uani 1 1 d . . .
Cl1 Cl 0.3016(7) 0.3976(4) 0.2044(3) 0.236(3) Uani 1 1 d . . .
Cl2 Cl 0.8103(8) 0.0792(3) 0.2042(2) 0.210(3) Uani 1 1 d . . .
Cl3 Cl 0.6585(9) 0.0848(6) 0.2950(4) 0.332(6) Uani 1 1 d . . .
C105 C 0.8247(17) 0.0783(7) 0.2729(6) 0.122(5) Uani 1 1 d . . .
H105 H 0.8761 0.1148 0.2847 0.146 Uiso 1 1 calc R . .
F5 F 0.9497(15) 0.2001(5) 0.2926(6) 0.229(7) Uani 1 1 d . . .
F6 F 1.0314(16) 0.2879(5) 0.2966(5) 0.211(6) Uani 1 1 d . . .
F8 F 1.0567(15) 0.2361(7) 0.3680(6) 0.233(6) Uani 1 1 d . . .
F7 F 0.8602(12) 0.2612(7) 0.3434(7) 0.275(9) Uani 1 1 d . . .
B1 B 0.9733(19) 0.2451(7) 0.3247(6) 0.099(4) Uani 1 1 d . . .
Cl7 Cl 0.1619(17) 0.4493(4) 0.2832(5) 0.379(8) Uani 1 1 d . . .
Cl8 Cl 0.0183(11) 0.4236(5) 0.1785(8) 0.433(10) Uani 1 1 d . . .
C107 C 0.140(2) 0.4026(10) 0.2376(9) 0.199(11) Uani 1 1 d . . .
H107 H 0.1138 0.3643 0.2522 0.239 Uiso 1 1 calc R . .
C117 C 0.174(3) 0.6032(16) 0.0741(9) 0.255(12) Uani 0.585(9) 1 d PDU A 1
H11A H 0.1728 0.5614 0.0826 0.305 Uiso 0.585(9) 1 calc PR A 1
H11B H 0.2649 0.6206 0.0900 0.305 Uiso 0.585(9) 1 calc PR A 1
Cl20 Cl 0.1336(13) 0.6178(5) -0.0014(5) 0.199(5) Uani 0.585(9) 1 d PD A 1
Cl21 Cl 0.0160(15) 0.6421(6) 0.0959(7) 0.292(10) Uani 0.585(9) 1 d PD A 1
C116 C 0.274(3) 0.5877(12) 0.107(2) 0.255(12) Uani 0.415(9) 1 d PDU A 2
H11C H 0.3486 0.5763 0.0847 0.305 Uiso 0.415(9) 1 calc PR A 2
H11D H 0.3105 0.5860 0.1460 0.305 Uiso 0.415(9) 1 calc PR A 2
Cl22 Cl 0.111(3) 0.5471(5) 0.0907(8) 0.338(15) Uani 0.415(9) 1 d PDU A 2
Cl23 Cl 0.1899(17) 0.6600(6) 0.0861(7) 0.176(6) Uani 0.415(9) 1 d PDU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C42 2.013(8) . ?
Ir1 C23 2.015(8) . ?
Ir1 C1 2.044(7) . ?
Ir1 N1 2.046(6) . ?
Ir1 N2 2.064(6) . ?
Ir1 C13 2.066(6) . ?
C1 C2 1.391(11) . ?
C1 C6 1.397(10) . ?
C2 C3 1.398(11) . ?
C2 H2 0.9300 . ?
C3 F1 1.341(10) . ?
C3 C4 1.343(12) . ?
C4 C5 1.361(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(11) . ?
C5 F2 1.389(10) . ?
C6 C7 1.458(11) . ?
C7 N1 1.380(9) . ?
C7 C8 1.400(11) . ?
C8 C9 1.364(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(11) . ?
C10 H10 0.9300 . ?
C11 N1 1.341(10) . ?
C11 H11 0.9300 . ?
N2 C16 1.349(11) . ?
N2 C15 1.373(10) . ?
C12 C13 1.404(11) . ?
C12 C20 1.416(12) . ?
C12 C15 1.454(12) . ?
C13 C14 1.397(11) . ?
C14 C18 1.368(12) . ?
C14 H14 0.9300 . ?
C15 C21 1.381(13) . ?
C16 C17 1.377(14) . ?
C17 C22 1.383(18) . ?
C17 H17 0.9300 . ?
C18 F4 1.345(11) . ?
C18 C19 1.365(15) . ?
C19 C20 1.370(15) . ?
C19 H19 0.9300 . ?
C20 F3 1.355(11) . ?
C21 C22 1.318(17) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N3 1.142(9) . ?
C42 N4 1.112(10) . ?
N3 C24 1.412(10) . ?
C24 C25 1.390(14) . ?
C24 C28 1.393(15) . ?
C25 C26 1.406(13) . ?
C25 C30 1.464(15) . ?
C26 C27 1.422(18) . ?
C26 H26 0.9300 . ?
C27 C29 1.348(19) . ?
C27 H27 0.9300 . ?
C28 C29 1.358(15) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.392(12) . ?
C30 C32 1.414(15) . ?
C31 C34 1.380(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.409(18) . ?
C32 H32 0.9300 . ?
C33 C35 1.360(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(13) . ?
C34 C36 1.475(13) . ?
C35 H35 0.9300 . ?
C36 C41 1.394(12) . ?
C36 C37 1.408(12) . ?
C37 C38 1.380(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.384(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.407(13) . ?
C40 H40 0.9300 . ?
C41 N4 1.438(9) . ?
Cl4 C105 1.576(16) . ?
Cl1 C107 1.79(2) . ?
Cl2 C105 1.661(15) . ?
Cl3 C105 1.703(17) . ?
C105 H105 0.9800 . ?
F5 B1 1.286(15) . ?
F6 B1 1.338(18) . ?
F8 B1 1.245(17) . ?
F7 B1 1.249(17) . ?
Cl7 C107 1.527(19) . ?
Cl8 C107 1.78(2) . ?
C107 H107 0.9800 . ?
C117 Cl21 1.840(19) . ?
C117 Cl20 1.859(19) . ?
C117 H11A 0.9700 . ?
C117 H11B 0.9700 . ?
C116 Cl22 1.77(2) . ?
C116 Cl23 1.85(2) . ?
C116 H11C 0.9700 . ?
C116 H11D 0.9700 . ?

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
C42 Ir1 C23 87.5(3) . . ?
C42 Ir1 C1 92.3(3) . . ?
C23 Ir1 C1 178.2(3) . . ?
C42 Ir1 N1 93.1(3) . . ?
C23 Ir1 N1 98.3(3) . . ?
C1 Ir1 N1 79.9(3) . . ?
C42 Ir1 N2 95.1(3) . . ?
C23 Ir1 N2 88.7(3) . . ?
C1 Ir1 N2 93.0(3) . . ?
N1 Ir1 N2 169.4(2) . . ?
C42 Ir1 C13 175.1(3) . . ?
C23 Ir1 C13 92.3(3) . . ?
C1 Ir1 C13 88.0(3) . . ?
N1 Ir1 C13 91.7(3) . . ?
N2 Ir1 C13 80.0(3) . . ?
C2 C1 C6 118.9(7) . . ?
C2 C1 Ir1 126.6(5) . . ?
C6 C1 Ir1 114.5(6) . . ?
C1 C2 C3 119.1(8) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
F1 C3 C4 118.3(8) . . ?
F1 C3 C2 118.7(8) . . ?
C4 C3 C2 123.0(8) . . ?
C3 C4 C5 116.6(8) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
C4 C5 C6 124.5(8) . . ?
C4 C5 F2 116.7(7) . . ?
C6 C5 F2 118.8(8) . . ?
C5 C6 C1 117.8(8) . . ?
C5 C6 C7 126.8(7) . . ?
C1 C6 C7 115.4(6) . . ?
N1 C7 C8 118.5(7) . . ?
N1 C7 C6 114.4(6) . . ?
C8 C7 C6 127.1(7) . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.5(8) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 117.6(9) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
N1 C11 C10 123.6(8) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C11 N1 C7 119.2(6) . . ?
C11 N1 Ir1 125.0(5) . . ?
C7 N1 Ir1 115.7(5) . . ?
C16 N2 C15 119.8(7) . . ?
C16 N2 Ir1 124.0(6) . . ?
C15 N2 Ir1 116.2(5) . . ?
C13 C12 C20 116.7(8) . . ?
C13 C12 C15 117.8(7) . . ?
C20 C12 C15 125.5(8) . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 Ir1 127.4(6) . . ?
C12 C13 Ir1 112.5(5) . . ?
C18 C14 C13 118.8(8) . . ?
C18 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N2 C15 C21 118.9(9) . . ?
N2 C15 C12 113.4(7) . . ?
C21 C15 C12 127.6(9) . . ?
N2 C16 C17 121.1(10) . . ?
C16 C17 C22 117.9(11) . . ?
C16 C17 H17 121.0 . . ?
C22 C17 H17 121.0 . . ?
F4 C18 C19 117.0(8) . . ?
F4 C18 C14 118.6(10) . . ?
C19 C18 C14 124.3(9) . . ?
C18 C19 C20 116.2(8) . . ?
C18 C19 H19 121.9 . . ?
C20 C19 H19 121.9 . . ?
F3 C20 C19 117.3(8) . . ?
F3 C20 C12 118.9(10) . . ?
C19 C20 C12 123.7(9) . . ?
C22 C21 C15 120.9(11) . . ?
C22 C21 H21 119.5 . . ?
C15 C21 H21 119.5 . . ?
C21 C22 C17 121.1(11) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
N3 C23 Ir1 171.1(7) . . ?
N4 C42 Ir1 171.5(6) . . ?
C23 N3 C24 175.6(9) . . ?
C25 C24 C28 124.7(9) . . ?
C25 C24 N3 117.0(9) . . ?
C28 C24 N3 118.3(9) . . ?
C24 C25 C26 115.6(11) . . ?
C24 C25 C30 124.8(8) . . ?
C26 C25 C30 119.5(10) . . ?
C25 C26 C27 120.3(11) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C29 C27 C26 119.7(11) . . ?
C29 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C24 116.8(12) . . ?
C29 C28 H28 121.6 . . ?
C24 C28 H28 121.6 . . ?
C27 C29 C28 122.9(13) . . ?
C27 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C31 C30 C32 117.9(10) . . ?
C31 C30 C25 121.5(9) . . ?
C32 C30 C25 120.5(9) . . ?
C34 C31 C30 122.6(9) . . ?
C34 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C33 C32 C30 118.3(10) . . ?
C33 C32 H32 120.8 . . ?
C30 C32 H32 120.8 . . ?
C35 C33 C32 122.0(11) . . ?
C35 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C31 C34 C35 119.0(9) . . ?
C31 C34 C36 120.6(8) . . ?
C35 C34 C36 120.1(9) . . ?
C33 C35 C34 120.1(11) . . ?
C33 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C41 C36 C37 115.3(9) . . ?
C41 C36 C34 123.0(7) . . ?
C37 C36 C34 121.7(8) . . ?
C38 C37 C36 122.6(10) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C39 C38 C37 119.6(9) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121.3(10) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C41 117.8(10) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 H40 121.1 . . ?
C36 C41 C40 123.2(8) . . ?
C36 C41 N4 118.6(7) . . ?
C40 C41 N4 118.2(8) . . ?
C42 N4 C41 172.6(8) . . ?
Cl4 C105 Cl2 117.5(11) . . ?
Cl4 C105 Cl3 112.0(10) . . ?
Cl2 C105 Cl3 110.8(9) . . ?
Cl4 C105 H105 105.1 . . ?
Cl2 C105 H105 105.1 . . ?
Cl3 C105 H105 105.1 . . ?
F8 B1 F7 101.6(15) . . ?
F8 B1 F5 115.2(18) . . ?
F7 B1 F5 111.5(15) . . ?
F8 B1 F6 107.7(15) . . ?
F7 B1 F6 112.7(18) . . ?
F5 B1 F6 108.2(13) . . ?
Cl7 C107 Cl8 114.6(13) . . ?
Cl7 C107 Cl1 109.2(15) . . ?
Cl8 C107 Cl1 97.7(14) . . ?
Cl7 C107 H107 111.5 . . ?
Cl8 C107 H107 111.5 . . ?
Cl1 C107 H107 111.5 . . ?
Cl21 C117 Cl20 97.6(12) . . ?
Cl21 C117 H11A 112.2 . . ?
Cl20 C117 H11A 112.2 . . ?
Cl21 C117 H11B 112.2 . . ?
Cl20 C117 H11B 112.2 . . ?
H11A C117 H11B 109.8 . . ?
Cl22 C116 Cl23 94.8(12) . . ?
Cl22 C116 H11C 112.8 . . ?
Cl23 C116 H11C 112.8 . . ?
Cl22 C116 H11D 112.8 . . ?
Cl23 C116 H11D 112.8 . . ?
H11C C116 H11D 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C42 Ir1 C1 C2 -87.0(6) . . . . ?
C23 Ir1 C1 C2 -169(9) . . . . ?
N1 Ir1 C1 C2 -179.8(6) . . . . ?
N2 Ir1 C1 C2 8.2(6) . . . . ?
C13 Ir1 C1 C2 88.2(6) . . . . ?
C42 Ir1 C1 C6 92.5(5) . . . . ?
C23 Ir1 C1 C6 10(9) . . . . ?
N1 Ir1 C1 C6 -0.2(5) . . . . ?
N2 Ir1 C1 C6 -172.2(5) . . . . ?
C13 Ir1 C1 C6 -92.3(5) . . . . ?
C6 C1 C2 C3 1.0(10) . . . . ?
Ir1 C1 C2 C3 -179.5(6) . . . . ?
C1 C2 C3 F1 179.7(7) . . . . ?
C1 C2 C3 C4 -1.6(13) . . . . ?
F1 C3 C4 C5 179.5(7) . . . . ?
C2 C3 C4 C5 0.8(13) . . . . ?
C3 C4 C5 C6 0.6(12) . . . . ?
C3 C4 C5 F2 -179.9(7) . . . . ?
C4 C5 C6 C1 -1.1(11) . . . . ?
F2 C5 C6 C1 179.4(6) . . . . ?
C4 C5 C6 C7 179.3(7) . . . . ?
F2 C5 C6 C7 -0.2(11) . . . . ?
C2 C1 C6 C5 0.3(10) . . . . ?
Ir1 C1 C6 C5 -179.3(5) . . . . ?
C2 C1 C6 C7 179.9(6) . . . . ?
Ir1 C1 C6 C7 0.4(7) . . . . ?
C5 C6 C7 N1 179.3(7) . . . . ?
C1 C6 C7 N1 -0.3(9) . . . . ?
C5 C6 C7 C8 -1.5(12) . . . . ?
C1 C6 C7 C8 178.8(7) . . . . ?
N1 C7 C8 C9 1.6(11) . . . . ?
C6 C7 C8 C9 -177.5(7) . . . . ?
C7 C8 C9 C10 0.5(13) . . . . ?
C8 C9 C10 C11 -3.1(14) . . . . ?
C9 C10 C11 N1 3.8(13) . . . . ?
C10 C11 N1 C7 -1.7(11) . . . . ?
C10 C11 N1 Ir1 176.2(6) . . . . ?
C8 C7 N1 C11 -1.0(10) . . . . ?
C6 C7 N1 C11 178.2(6) . . . . ?
C8 C7 N1 Ir1 -179.1(5) . . . . ?
C6 C7 N1 Ir1 0.1(7) . . . . ?
C42 Ir1 N1 C11 90.3(6) . . . . ?
C23 Ir1 N1 C11 2.4(6) . . . . ?
C1 Ir1 N1 C11 -177.9(6) . . . . ?
N2 Ir1 N1 C11 -128.8(13) . . . . ?
C13 Ir1 N1 C11 -90.2(6) . . . . ?
C42 Ir1 N1 C7 -91.7(5) . . . . ?
C23 Ir1 N1 C7 -179.6(5) . . . . ?
C1 Ir1 N1 C7 0.1(5) . . . . ?
N2 Ir1 N1 C7 49.1(15) . . . . ?
C13 Ir1 N1 C7 87.8(5) . . . . ?
C42 Ir1 N2 C16 -1.9(7) . . . . ?
C23 Ir1 N2 C16 85.4(7) . . . . ?
C1 Ir1 N2 C16 -94.5(7) . . . . ?
N1 Ir1 N2 C16 -142.6(12) . . . . ?
C13 Ir1 N2 C16 178.0(7) . . . . ?
C42 Ir1 N2 C15 179.2(6) . . . . ?
C23 Ir1 N2 C15 -93.4(6) . . . . ?
C1 Ir1 N2 C15 86.6(6) . . . . ?
N1 Ir1 N2 C15 38.5(16) . . . . ?
C13 Ir1 N2 C15 -0.8(5) . . . . ?
C20 C12 C13 C14 -2.7(11) . . . . ?
C15 C12 C13 C14 176.9(7) . . . . ?
C20 C12 C13 Ir1 177.6(6) . . . . ?
C15 C12 C13 Ir1 -2.7(9) . . . . ?
C42 Ir1 C13 C14 -177(17) . . . . ?
C23 Ir1 C13 C14 -89.4(7) . . . . ?
C1 Ir1 C13 C14 88.8(7) . . . . ?
N1 Ir1 C13 C14 9.0(7) . . . . ?
N2 Ir1 C13 C14 -177.7(7) . . . . ?
C42 Ir1 C13 C12 2(4) . . . . ?
C23 Ir1 C13 C12 90.2(6) . . . . ?
C1 Ir1 C13 C12 -91.6(6) . . . . ?
N1 Ir1 C13 C12 -171.4(6) . . . . ?
N2 Ir1 C13 C12 1.9(5) . . . . ?
C12 C13 C14 C18 0.1(11) . . . . ?
Ir1 C13 C14 C18 179.7(6) . . . . ?
C16 N2 C15 C21 -2.0(13) . . . . ?
Ir1 N2 C15 C21 176.9(8) . . . . ?
C16 N2 C15 C12 -179.3(8) . . . . ?
Ir1 N2 C15 C12 -0.4(9) . . . . ?
C13 C12 C15 N2 2.1(11) . . . . ?
C20 C12 C15 N2 -178.3(8) . . . . ?
C13 C12 C15 C21 -174.9(10) . . . . ?
C20 C12 C15 C21 4.7(16) . . . . ?
C15 N2 C16 C17 -2.2(14) . . . . ?
Ir1 N2 C16 C17 179.0(8) . . . . ?
N2 C16 C17 C22 5.9(17) . . . . ?
C13 C14 C18 F4 179.8(7) . . . . ?
C13 C14 C18 C19 1.9(14) . . . . ?
F4 C18 C19 C20 -178.8(9) . . . . ?
C14 C18 C19 C20 -0.9(15) . . . . ?
C18 C19 C20 F3 178.8(9) . . . . ?
C18 C19 C20 C12 -2.0(16) . . . . ?
C13 C12 C20 F3 -177.0(8) . . . . ?
C15 C12 C20 F3 3.4(14) . . . . ?
C13 C12 C20 C19 3.8(14) . . . . ?
C15 C12 C20 C19 -175.8(9) . . . . ?
N2 C15 C21 C22 2.3(18) . . . . ?
C12 C15 C21 C22 179.1(12) . . . . ?
C15 C21 C22 C17 2(2) . . . . ?
C16 C17 C22 C21 -6(2) . . . . ?
C42 Ir1 C23 N3 38(4) . . . . ?
C1 Ir1 C23 N3 120(9) . . . . ?
N1 Ir1 C23 N3 130(4) . . . . ?
N2 Ir1 C23 N3 -58(4) . . . . ?
C13 Ir1 C23 N3 -138(4) . . . . ?
C23 Ir1 C42 N4 -28(5) . . . . ?
C1 Ir1 C42 N4 153(5) . . . . ?
N1 Ir1 C42 N4 -127(5) . . . . ?
N2 Ir1 C42 N4 60(5) . . . . ?
C13 Ir1 C42 N4 59(7) . . . . ?
Ir1 C23 N3 C24 21(14) . . . . ?
C23 N3 C24 C25 -10(11) . . . . ?
C23 N3 C24 C28 168(10) . . . . ?
C28 C24 C25 C26 0.2(16) . . . . ?
N3 C24 C25 C26 177.8(9) . . . . ?
C28 C24 C25 C30 175.6(10) . . . . ?
N3 C24 C25 C30 -6.8(14) . . . . ?
C24 C25 C26 C27 -0.5(18) . . . . ?
C30 C25 C26 C27 -176.2(12) . . . . ?
C25 C26 C27 C29 2(2) . . . . ?
C25 C24 C28 C29 -1.3(18) . . . . ?
N3 C24 C28 C29 -179.0(11) . . . . ?
C26 C27 C29 C28 -3(2) . . . . ?
C24 C28 C29 C27 3(2) . . . . ?
C24 C25 C30 C31 -55.0(14) . . . . ?
C26 C25 C30 C31 120.2(11) . . . . ?
C24 C25 C30 C32 128.4(11) . . . . ?
C26 C25 C30 C32 -56.4(14) . . . . ?
C32 C30 C31 C34 4.1(13) . . . . ?
C25 C30 C31 C34 -172.5(8) . . . . ?
C31 C30 C32 C33 -2.7(15) . . . . ?
C25 C30 C32 C33 174.0(10) . . . . ?
C30 C32 C33 C35 -0.7(18) . . . . ?
C30 C31 C34 C35 -2.1(13) . . . . ?
C30 C31 C34 C36 171.3(8) . . . . ?
C32 C33 C35 C34 2.9(17) . . . . ?
C31 C34 C35 C33 -1.5(14) . . . . ?
C36 C34 C35 C33 -174.9(9) . . . . ?
C31 C34 C36 C41 54.3(12) . . . . ?
C35 C34 C36 C41 -132.4(10) . . . . ?
C31 C34 C36 C37 -123.6(10) . . . . ?
C35 C34 C36 C37 49.7(13) . . . . ?
C41 C36 C37 C38 -6.0(15) . . . . ?
C34 C36 C37 C38 172.1(10) . . . . ?
C36 C37 C38 C39 4.8(19) . . . . ?
C37 C38 C39 C40 -2(2) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C37 C36 C41 C40 4.4(14) . . . . ?
C34 C36 C41 C40 -173.6(10) . . . . ?
C37 C36 C41 N4 -176.1(8) . . . . ?
C34 C36 C41 N4 5.9(14) . . . . ?
C39 C40 C41 C36 -1.6(17) . . . . ?
C39 C40 C41 N4 178.9(10) . . . . ?
Ir1 C42 N4 C41 -62(10) . . . . ?
C36 C41 N4 C42 41(7) . . . . ?
C40 C41 N4 C42 -139(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.466
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.135
