# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_alessandro_unk_0m
_database_code_depnum_ccdc_archive 'CCDC 1584670'
_audit_update_record             
;
2018-02-27 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C101 H78 Cl10 Ir2 N22 O6'
_chemical_formula_weight         2434.75

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'
O O 0.0106 0.0060 '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'


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                   13.6282(8)
_cell_length_b                   16.6165(11)
_cell_length_c                   22.7142(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.912(2)
_cell_angle_gamma                90.00
_cell_volume                     4992.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.55


_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2420
_exptl_absorpt_coefficient_mu    2.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47264
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         28.28
_reflns_number_total             12373
_reflns_number_gt                7889
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0000P)²+28.1941P] 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         12373
_refine_ls_number_parameters     646
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_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 0.871543(17) 0.179749(15) 0.818274(10) 0.02057(7) Uani 1 1 d . . .
Cl1 Cl 1.03853(17) 0.41009(14) 0.74700(10) 0.0678(6) Uani 1 1 d . . .
Cl2 Cl 1.02470(19) 0.55039(15) 0.66879(12) 0.0819(8) Uani 1 1 d . . .
Cl3 Cl 1.0000 0.0000 0.0000 0.0519(7) Uani 1 2 d S . .
Cl4 Cl 0.9846(3) 0.1729(3) 0.02886(16) 0.0507(9) Uani 0.50 1 d P . .
Cl5 Cl 0.25791(18) 0.2643(2) 0.82878(11) 0.0953(10) Uani 1 1 d . . .
Cl6 Cl 0.47421(18) 0.27143(16) 0.84187(13) 0.0820(8) Uani 1 1 d . . .
N1 N 0.7995(4) 0.1426(3) 0.8816(2) 0.0257(12) Uani 1 1 d . . .
N2 N 1.0136(3) 0.1908(3) 0.8835(2) 0.0218(11) Uani 1 1 d . . .
N3 N 0.8790(3) 0.3055(3) 0.8386(2) 0.0230(12) Uani 1 1 d . . .
N4 N 0.9268(4) 0.2031(3) 0.7461(2) 0.0244(12) Uani 1 1 d . . .
N5 N 1.0116(4) 0.2256(3) 0.6820(2) 0.0315(13) Uani 1 1 d . . .
N6 N 1.0208(4) 0.2128(3) 0.7413(2) 0.0303(13) Uani 1 1 d . . .
N7 N 0.7527(4) 0.1831(3) 0.9166(2) 0.0302(12) Uani 1 1 d . . .
N8 N 0.7084(4) 0.1266(4) 0.9431(2) 0.0347(14) Uani 1 1 d . . .
N9 N 1.2284(4) 0.3814(3) 1.0110(2) 0.0273(12) Uani 1 1 d . . .
N10 N 1.0925(4) 0.5053(3) 0.9603(2) 0.0307(13) Uani 1 1 d . . .
N11 N 0.4150(4) 0.1413(4) 0.0232(3) 0.0430(16) Uani 1 1 d . . .
O1 O 0.4516(4) 0.2094(3) 0.0229(2) 0.0435(13) Uani 1 1 d . . .
O3 O 0.4155(4) 0.0952(4) -0.0193(3) 0.090(2) Uani 1 1 d U . .
O4 O 0.3743(4) 0.1210(4) 0.0638(3) 0.0676(17) Uani 1 1 d . . .
C1 C 0.7408(4) 0.1801(4) 0.7511(3) 0.0274(13) Uani 1 1 d . . .
C2 C 0.8771(4) 0.0586(3) 0.8083(2) 0.0202(13) Uani 1 1 d . . .
C3 C 0.6428(4) 0.1661(3) 0.7561(3) 0.0273(14) Uani 1 1 d . . .
H3 H 0.6304 0.1565 0.7950 0.033 Uiso 1 1 calc R . .
C4 C 0.5626(5) 0.1659(4) 0.7053(3) 0.0336(16) Uani 1 1 d . . .
H4 H 0.4962 0.1562 0.7098 0.040 Uiso 1 1 calc R . .
C5 C 0.5775(4) 0.1794(4) 0.6485(3) 0.0350(15) Uani 1 1 d . . .
H5 H 0.5219 0.1787 0.6140 0.042 Uiso 1 1 calc R . .
C6 C 0.6740(5) 0.1942(4) 0.6418(3) 0.0328(17) Uani 1 1 d . . .
H6 H 0.6850 0.2042 0.6028 0.039 Uiso 1 1 calc R . .
C7 C 0.7552(4) 0.1944(3) 0.6927(3) 0.0238(14) Uani 1 1 d . . .
C8 C 0.8595(5) 0.2079(4) 0.6912(3) 0.0249(14) Uani 1 1 d . . .
C9 C 0.9150(5) 0.2228(4) 0.6499(3) 0.0322(16) Uani 1 1 d . . .
H9 H 0.8906 0.2296 0.6073 0.039 Uiso 1 1 calc R . .
C10 C 0.8299(4) 0.0128(4) 0.8457(3) 0.0245(14) Uani 1 1 d . . .
C11 C 0.7840(4) 0.0623(4) 0.8849(3) 0.0269(14) Uani 1 1 d . . .
C12 C 0.7252(5) 0.0524(4) 0.9257(3) 0.0345(16) Uani 1 1 d . . .
H12 H 0.7016 0.0033 0.9386 0.041 Uiso 1 1 calc R . .
C13 C 0.8318(5) -0.0707(4) 0.8465(3) 0.0361(17) Uani 1 1 d . . .
H13 H 0.7989 -0.1000 0.8721 0.043 Uiso 1 1 calc R . .
C14 C 0.8822(5) -0.1101(4) 0.8095(3) 0.0319(16) Uani 1 1 d . . .
H14 H 0.8853 -0.1672 0.8102 0.038 Uiso 1 1 calc R . .
C15 C 0.9256(4) 0.0163(4) 0.7707(3) 0.0271(15) Uani 1 1 d . . .
H15 H 0.9572 0.0450 0.7442 0.032 Uiso 1 1 calc R . .
C16 C 1.0358(4) 0.2659(3) 0.9052(3) 0.0200(13) Uani 1 1 d . . .
C17 C 0.9637(4) 0.3286(4) 0.8804(2) 0.0221(13) Uani 1 1 d . . .
C18 C 0.9285(5) -0.0678(4) 0.7714(3) 0.0361(17) Uani 1 1 d . . .
H18 H 0.9624 -0.0959 0.7456 0.043 Uiso 1 1 calc R . .
C19 C 1.1035(5) 0.2317(5) 0.6592(3) 0.0433(19) Uani 1 1 d . . .
H19A H 1.1583 0.2566 0.6906 0.052 Uiso 1 1 calc R . .
H19B H 1.0903 0.2665 0.6228 0.052 Uiso 1 1 calc R . .
C20 C 1.1358(7) 0.1503(6) 0.6435(4) 0.0655(18) Uani 1 1 d U . .
C21 C 1.0793(4) 0.1319(4) 0.9028(3) 0.0287(15) Uani 1 1 d . . .
H21 H 1.0651 0.0794 0.8863 0.034 Uiso 1 1 calc R . .
C22 C 1.1683(5) 0.1452(4) 0.9464(3) 0.0325(16) Uani 1 1 d . . .
H22 H 1.2135 0.1018 0.9600 0.039 Uiso 1 1 calc R . .
C23 C 1.1912(5) 0.2203(4) 0.9699(3) 0.0316(16) Uani 1 1 d . . .
H23 H 1.2515 0.2296 1.0002 0.038 Uiso 1 1 calc R . .
C24 C 1.1242(4) 0.2832(4) 0.9484(3) 0.0234(14) Uani 1 1 d . . .
C25 C 0.9841(4) 0.4093(4) 0.8981(3) 0.0251(14) Uani 1 1 d . . .
C26 C 0.9142(5) 0.4670(4) 0.8692(3) 0.0309(15) Uani 1 1 d . . .
H26 H 0.9250 0.5224 0.8791 0.037 Uiso 1 1 calc R . .
C27 C 0.8296(5) 0.4431(4) 0.8263(3) 0.0353(17) Uani 1 1 d . . .
H27 H 0.7823 0.4819 0.8060 0.042 Uiso 1 1 calc R . .
C28 C 0.8140(5) 0.3625(4) 0.8130(3) 0.0293(15) Uani 1 1 d . . .
H28 H 0.7540 0.3469 0.7843 0.035 Uiso 1 1 calc R . .
C29 C 0.9604(6) 0.4702(5) 0.6935(4) 0.065(2) Uani 1 1 d . . .
H29A H 0.9061 0.4922 0.7110 0.078 Uiso 1 1 calc R . .
H29B H 0.9281 0.4367 0.6581 0.078 Uiso 1 1 calc R . .
C30 C 1.1448(4) 0.3664(4) 0.9689(3) 0.0228(14) Uani 1 1 d . . .
C31 C 1.0757(4) 0.4291(4) 0.9436(3) 0.0240(14) Uani 1 1 d . . .
C33 C 0.6483(5) 0.1508(5) 0.9864(3) 0.047(2) Uani 1 1 d . . .
H33A H 0.5855 0.1185 0.9788 0.057 Uiso 1 1 calc R . .
H33B H 0.6289 0.2081 0.9797 0.057 Uiso 1 1 calc R . .
C34 C 0.7067(5) 0.1392(5) 1.0509(3) 0.0385(17) Uani 1 1 d . . .
C35 C 0.6894(6) 0.0709(5) 1.0826(4) 0.050(2) Uani 1 1 d . . .
H35 H 0.6403 0.0326 1.0635 0.060 Uiso 1 1 calc R . .
C36 C 0.7751(6) 0.1961(6) 1.0809(4) 0.066(3) Uani 1 1 d . . .
H36 H 0.7859 0.2441 1.0606 0.080 Uiso 1 1 calc R . .
C41 C 0.9540(10) 0.0753(9) 0.0448(6) 0.041(4) Uani 0.50 1 d P . .
H41A H 0.8796 0.0706 0.0371 0.049 Uiso 0.50 1 calc PR . .
H41B H 0.9829 0.0642 0.0883 0.049 Uiso 0.50 1 calc PR . .
C42 C 1.0983(6) 0.1188(6) 0.5868(4) 0.060(2) Uani 1 1 d . . .
H42 H 1.0547 0.1503 0.5566 0.072 Uiso 1 1 calc R . .
C43 C 1.1237(7) 0.0407(7) 0.5728(5) 0.084(3) Uani 1 1 d . . .
H43 H 1.0971 0.0191 0.5335 0.101 Uiso 1 1 calc R . .
C44 C 1.1868(8) -0.0038(7) 0.6159(5) 0.090(2) Uani 1 1 d U . .
H44 H 1.2018 -0.0577 0.6070 0.108 Uiso 1 1 calc R . .
C45 C 1.2295(8) 0.0277(6) 0.6726(5) 0.0885(18) Uani 1 1 d U . .
H45 H 1.2769 -0.0027 0.7016 0.106 Uiso 1 1 calc R . .
C46 C 1.2015(7) 0.1054(6) 0.6864(4) 0.0795(18) Uani 1 1 d U . .
H46 H 1.2282 0.1271 0.7257 0.095 Uiso 1 1 calc R . .
C47 C 0.8279(6) 0.1834(7) 1.1404(4) 0.077(3) Uani 1 1 d U . .
H47 H 0.8747 0.2226 1.1608 0.093 Uiso 1 1 calc R . .
C48 C 0.8126(6) 0.1146(7) 1.1695(4) 0.076(3) Uani 1 1 d . . .
H48 H 0.8506 0.1054 1.2098 0.092 Uiso 1 1 calc R . .
C49 C 0.7436(7) 0.0587(6) 1.1417(4) 0.070(3) Uani 1 1 d . . .
H49 H 0.7329 0.0115 1.1629 0.084 Uiso 1 1 calc R . .
C51 C 0.3779(6) 0.2565(7) 0.8782(4) 0.089(3) Uani 1 1 d . . .
H51A H 0.3839 0.2969 0.9109 0.107 Uiso 1 1 calc R . .
H51B H 0.3854 0.2025 0.8971 0.107 Uiso 1 1 calc R . .
C52 C 1.3352(5) 0.4777(4) 1.0737(3) 0.0404(18) Uani 1 1 d . . .
H52 H 1.3806 0.4363 1.0917 0.049 Uiso 1 1 calc R . .
C53 C 1.2468(5) 0.4588(4) 1.0289(3) 0.0318(15) Uani 1 1 d . . .
C54 C 1.1785(5) 0.5213(4) 1.0025(3) 0.0304(15) Uani 1 1 d . . .
C55 C 1.2015(5) 0.6018(4) 1.0221(3) 0.0378(17) Uani 1 1 d . . .
H55 H 1.1568 0.6443 1.0055 0.045 Uiso 1 1 calc R . .
C56 C 1.3547(5) 0.5554(4) 1.0909(3) 0.0434(19) Uani 1 1 d . . .
H56 H 1.4141 0.5682 1.1210 0.052 Uiso 1 1 calc R . .
C57 C 1.2878(6) 0.6176(4) 1.0645(3) 0.0450(19) Uani 1 1 d . . .
H57 H 1.3036 0.6717 1.0768 0.054 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N4 2.000(5) . ?
Ir1 N1 2.023(5) . ?
Ir1 C2 2.029(6) . ?
Ir1 C1 2.049(6) . ?
Ir1 N3 2.137(5) . ?
Ir1 N2 2.145(4) . ?
Cl1 C29 1.728(8) . ?
Cl2 C29 1.760(9) . ?
Cl3 C41 1.816(14) 3_755 ?
Cl3 C41 1.816(14) . ?
Cl4 C41 1.735(15) . ?
Cl5 C51 1.752(9) . ?
Cl6 C51 1.727(9) . ?
N1 N7 1.317(6) . ?
N1 C11 1.356(7) . ?
N2 C21 1.328(7) . ?
N2 C16 1.349(7) . ?
N3 C28 1.331(7) . ?
N3 C17 1.362(7) . ?
N4 N6 1.321(6) . ?
N4 C8 1.362(7) . ?
N5 C9 1.344(8) . ?
N5 N6 1.339(7) . ?
N5 C19 1.469(7) . ?
N7 N8 1.335(7) . ?
N8 C12 1.331(8) . ?
N8 C33 1.478(8) . ?
N9 C30 1.325(7) . ?
N9 C53 1.353(8) . ?
N10 C31 1.326(7) . ?
N10 C54 1.350(8) . ?
N11 O3 1.235(7) . ?
N11 O4 1.232(8) . ?
N11 O1 1.237(7) . ?
C1 C3 1.388(8) . ?
C1 C7 1.405(8) . ?
C2 C15 1.389(8) . ?
C2 C10 1.406(8) . ?
C3 C4 1.386(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.449(8) . ?
C8 C9 1.362(8) . ?
C9 H9 0.9500 . ?
C10 C13 1.387(8) . ?
C10 C11 1.460(8) . ?
C11 C12 1.371(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(9) . ?
C13 H13 0.9500 . ?
C14 C18 1.379(9) . ?
C14 H14 0.9500 . ?
C15 C18 1.399(9) . ?
C15 H15 0.9500 . ?
C16 C24 1.390(8) . ?
C16 C17 1.449(8) . ?
C17 C25 1.408(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.491(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C42 1.372(11) . ?
C20 C46 1.374(11) . ?
C21 C22 1.388(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(8) . ?
C23 H23 0.9500 . ?
C24 C30 1.464(8) . ?
C25 C26 1.399(8) . ?
C25 C31 1.454(8) . ?
C26 C27 1.376(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.428(8) . ?
C33 C34 1.503(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.386(10) . ?
C34 C35 1.393(10) . ?
C35 C49 1.384(10) . ?
C35 H35 0.9500 . ?
C36 C47 1.386(12) . ?
C36 H36 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.398(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.357(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.404(13) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.361(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.364(12) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C56 1.357(9) . ?
C52 C53 1.413(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.426(9) . ?
C54 C55 1.421(9) . ?
C55 C57 1.354(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.412(10) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ir1 N1 170.0(2) . . ?
N4 Ir1 C2 94.0(2) . . ?
N1 Ir1 C2 79.3(2) . . ?
N4 Ir1 C1 79.6(2) . . ?
N1 Ir1 C1 92.7(2) . . ?
C2 Ir1 C1 88.2(2) . . ?
N4 Ir1 N3 88.82(18) . . ?
N1 Ir1 N3 98.67(19) . . ?
C2 Ir1 N3 173.2(2) . . ?
C1 Ir1 N3 98.4(2) . . ?
N4 Ir1 N2 95.44(18) . . ?
N1 Ir1 N2 92.64(18) . . ?
C2 Ir1 N2 96.3(2) . . ?
C1 Ir1 N2 173.5(2) . . ?
N3 Ir1 N2 77.23(18) . . ?
C41 Cl3 C41 180.0(7) 3_755 . ?
N7 N1 C11 111.3(5) . . ?
N7 N1 Ir1 131.5(4) . . ?
C11 N1 Ir1 116.7(4) . . ?
C21 N2 C16 119.2(5) . . ?
C21 N2 Ir1 126.2(4) . . ?
C16 N2 Ir1 114.6(4) . . ?
C28 N3 C17 117.9(5) . . ?
C28 N3 Ir1 127.5(4) . . ?
C17 N3 Ir1 114.5(4) . . ?
N6 N4 C8 111.7(5) . . ?
N6 N4 Ir1 131.0(4) . . ?
C8 N4 Ir1 117.3(4) . . ?
C9 N5 N6 112.5(5) . . ?
C9 N5 C19 128.2(5) . . ?
N6 N5 C19 119.0(5) . . ?
N4 N6 N5 104.2(5) . . ?
N1 N7 N8 104.5(5) . . ?
C12 N8 N7 112.8(5) . . ?
C12 N8 C33 127.8(6) . . ?
N7 N8 C33 119.4(6) . . ?
C30 N9 C53 117.4(5) . . ?
C31 N10 C54 116.9(5) . . ?
O3 N11 O4 120.3(7) . . ?
O3 N11 O1 119.0(7) . . ?
O4 N11 O1 120.6(6) . . ?
C3 C1 C7 117.5(5) . . ?
C3 C1 Ir1 128.3(4) . . ?
C7 C1 Ir1 114.2(4) . . ?
C15 C2 C10 116.9(5) . . ?
C15 C2 Ir1 127.3(4) . . ?
C10 C2 Ir1 115.8(4) . . ?
C4 C3 C1 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C1 C3 H3 119.6 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 119.7(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C1 121.2(6) . . ?
C6 C7 C8 124.6(5) . . ?
C1 C7 C8 114.2(5) . . ?
C9 C8 N4 106.2(5) . . ?
C9 C8 C7 139.1(6) . . ?
N4 C8 C7 114.7(5) . . ?
N5 C9 C8 105.4(5) . . ?
N5 C9 H9 127.3 . . ?
C8 C9 H9 127.3 . . ?
C13 C10 C2 122.6(6) . . ?
C13 C10 C11 124.5(6) . . ?
C2 C10 C11 112.9(5) . . ?
N1 C11 C12 106.3(6) . . ?
N1 C11 C10 115.2(5) . . ?
C12 C11 C10 138.5(6) . . ?
N8 C12 C11 105.1(6) . . ?
N8 C12 H12 127.5 . . ?
C11 C12 H12 127.5 . . ?
C14 C13 C10 118.7(6) . . ?
C14 C13 H13 120.6 . . ?
C10 C13 H13 120.6 . . ?
C13 C14 C18 120.8(6) . . ?
C13 C14 H14 119.6 . . ?
C18 C14 H14 119.6 . . ?
C2 C15 C18 121.0(6) . . ?
C2 C15 H15 119.5 . . ?
C18 C15 H15 119.5 . . ?
N2 C16 C24 121.9(5) . . ?
N2 C16 C17 116.9(5) . . ?
C24 C16 C17 121.2(5) . . ?
N3 C17 C25 122.9(5) . . ?
N3 C17 C16 116.7(5) . . ?
C25 C17 C16 120.3(5) . . ?
C14 C18 C15 120.0(6) . . ?
C14 C18 H18 120.0 . . ?
C15 C18 H18 120.0 . . ?
N5 C19 C20 110.3(6) . . ?
N5 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N5 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C42 C20 C46 119.4(9) . . ?
C42 C20 C19 120.4(8) . . ?
C46 C20 C19 120.1(9) . . ?
N2 C21 C22 121.4(6) . . ?
N2 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 120.3(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 118.7(6) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C16 118.4(6) . . ?
C23 C24 C30 122.5(5) . . ?
C16 C24 C30 119.1(5) . . ?
C17 C25 C26 117.0(5) . . ?
C17 C25 C31 119.6(5) . . ?
C26 C25 C31 123.4(6) . . ?
C27 C26 C25 119.6(6) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
N3 C28 C27 122.9(6) . . ?
N3 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
Cl1 C29 Cl2 113.1(5) . . ?
Cl1 C29 H29A 109.0 . . ?
Cl2 C29 H29A 109.0 . . ?
Cl1 C29 H29B 109.0 . . ?
Cl2 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N9 C30 C31 121.5(6) . . ?
N9 C30 C24 118.2(5) . . ?
C31 C30 C24 120.3(5) . . ?
N10 C31 C30 122.0(6) . . ?
N10 C31 C25 118.6(6) . . ?
C30 C31 C25 119.4(5) . . ?
N8 C33 C34 111.5(5) . . ?
N8 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
N8 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C36 C34 C35 118.6(7) . . ?
C36 C34 C33 121.8(7) . . ?
C35 C34 C33 119.5(7) . . ?
C49 C35 C34 120.2(8) . . ?
C49 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C34 C36 C47 120.4(9) . . ?
C34 C36 H36 119.8 . . ?
C47 C36 H36 119.8 . . ?
Cl4 C41 Cl3 113.3(7) . . ?
Cl4 C41 H41A 108.9 . . ?
Cl3 C41 H41A 108.9 . . ?
Cl4 C41 H41B 108.9 . . ?
Cl3 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C20 C42 C43 120.8(9) . . ?
C20 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 119.4(10) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 121.2(10) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 118.7(10) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C20 C46 C45 120.4(10) . . ?
C20 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C36 119.8(9) . . ?
C48 C47 H47 120.1 . . ?
C36 C47 H47 120.1 . . ?
C49 C48 C47 121.1(9) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C35 119.8(9) . . ?
C48 C49 H49 120.1 . . ?
C35 C49 H49 120.1 . . ?
Cl6 C51 Cl5 112.5(5) . . ?
Cl6 C51 H51A 109.1 . . ?
Cl5 C51 H51A 109.1 . . ?
Cl6 C51 H51B 109.1 . . ?
Cl5 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C56 C52 C53 119.5(7) . . ?
C56 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
N9 C53 C52 119.4(6) . . ?
N9 C53 C54 120.7(6) . . ?
C52 C53 C54 119.9(6) . . ?
N10 C54 C55 119.8(6) . . ?
N10 C54 C53 121.5(6) . . ?
C55 C54 C53 118.7(6) . . ?
C57 C55 C54 119.6(7) . . ?
C57 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C52 C56 C57 120.8(7) . . ?
C52 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C55 C57 C56 121.4(7) . . ?
C55 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.324
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.166
