# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1026256'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_audit_creation_date             2014-12-18
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C53 H42 Cl4 Ir2 N4 O4'
_chemical_formula_moiety         'C52 H40 Cl2 Ir2 N4 O4, C H2 Cl2'
_chemical_formula_weight         1325.19
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.065(2)
_cell_length_b                   37.753(6)
_cell_length_c                   13.197(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.701(6)
_cell_angle_gamma                90.0000
_cell_volume                     5008.5(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13501
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568.00
_exptl_absorpt_coefficient_mu    5.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  0.894

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            51348
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9097
_reflns_number_gt                7473
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1045
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9097
_refine_ls_number_parameters     635
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0695P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         2.94
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.86355(2) 0.61067(2) 0.74441(2) 0.02878(9) Uani 1 1 d . . . . .
Ir2 Ir 0.76849(2) 0.61848(2) 0.98932(2) 0.02681(9) Uani 1 1 d . . . . .
Cl1 Cl 0.96625(14) 0.60284(4) 0.95337(12) 0.0311(3) Uani 1 1 d . . . . .
Cl2 Cl 0.66017(15) 0.62144(4) 0.77868(13) 0.0335(4) Uani 1 1 d . . . . .
Cl61 Cl 0.4235(5) 0.72625(16) 0.7067(4) 0.0850(15) Uani 0.5 1 d . . P . .
Cl62 Cl 0.4741(7) 0.70373(15) 0.5211(5) 0.1006(18) Uani 0.5 1 d . . P . .
Cl71 Cl 0.3361(6) 0.60853(14) 0.4510(5) 0.0878(16) Uani 0.5 1 d . . P . .
Cl72 Cl 0.2609(5) 0.65725(15) 0.2668(4) 0.0850(14) Uani 0.5 1 d . . P . .
O1 O 0.6219(6) 0.69890(15) 0.3548(4) 0.0675(16) Uani 1 1 d . . . . .
O2 O 1.2271(6) 0.51973(16) 0.6497(4) 0.0602(14) Uani 1 1 d . . . . .
O3 O 1.0276(7) 0.68491(17) 1.4234(4) 0.0766(18) Uani 1 1 d . . . . .
O4 O 0.3073(5) 0.58566(16) 1.0680(6) 0.0707(17) Uani 1 1 d . . . . .
N1 N 0.8241(5) 0.55781(14) 0.7148(4) 0.0318(12) Uani 1 1 d . . . . .
N2 N 0.9138(5) 0.66338(13) 0.7575(4) 0.0316(12) Uani 1 1 d . . . . .
N3 N 0.7236(5) 0.56596(13) 0.9942(4) 0.0295(11) Uani 1 1 d . . . . .
N4 N 0.8120(5) 0.67109(13) 0.9999(4) 0.0296(11) Uani 1 1 d . . . . .
C1 C 0.7622(6) 0.54819(17) 0.6063(5) 0.0363(15) Uani 1 1 d . . . . .
C2 C 0.7437(8) 0.5129(2) 0.5777(6) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.6998 0.5064 0.5014 0.065 Uiso 1 1 calc R U . . .
C3 C 0.7878(8) 0.4869(2) 0.6581(6) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.7760 0.4626 0.6372 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8492(7) 0.49630(18) 0.7692(5) 0.0398(16) Uani 1 1 d . . . . .
C5 C 0.8656(6) 0.53179(18) 0.7935(5) 0.0337(14) Uani 1 1 d . . . . .
H5 H 0.9084 0.5386 0.8697 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7247(6) 0.57825(18) 0.5286(5) 0.0376(15) Uani 1 1 d . . . . .
C7 C 0.7645(7) 0.61171(17) 0.5790(5) 0.0343(15) Uani 1 1 d . . . . .
C8 C 0.7277(6) 0.64116(19) 0.5081(5) 0.0379(15) Uani 1 1 d . . . . .
H8 H 0.7517 0.6642 0.5388 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6566(7) 0.63727(19) 0.3935(5) 0.0411(16) Uani 1 1 d . . . . .
C10 C 0.6229(7) 0.6039(2) 0.3479(5) 0.0477(18) Uani 1 1 d . . . . .
H10 H 0.5764 0.6013 0.2694 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6557(7) 0.5744(2) 0.4149(5) 0.0481(18) Uani 1 1 d . . . . .
H11 H 0.6310 0.5515 0.3830 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6150(8) 0.6685(2) 0.3227(6) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.5791 0.6648 0.2444 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8980(7) 0.46919(19) 0.8609(6) 0.0461(17) Uani 1 1 d . . . . .
H13A H 0.9241 0.4476 0.8338 0.055 Uiso 1 1 calc R U . . .
H13B H 0.8268 0.4636 0.8841 0.055 Uiso 1 1 calc R U . . .
H13C H 0.9748 0.4787 0.9246 0.055 Uiso 1 1 calc R U . . .
C14 C 1.0370(7) 0.67041(18) 0.7630(5) 0.0375(15) Uani 1 1 d . . . . .
C15 C 1.0818(7) 0.7052(2) 0.7731(6) 0.0481(18) Uani 1 1 d . . . . .
H15 H 1.1694 0.7099 0.7804 0.058 Uiso 1 1 calc R U . . .
C16 C 1.0009(8) 0.7329(2) 0.7728(6) 0.054(2) Uani 1 1 d . . . . .
H16 H 1.0326 0.7566 0.7812 0.065 Uiso 1 1 calc R U . . .
C17 C 0.8713(8) 0.72568(19) 0.7598(5) 0.0453(18) Uani 1 1 d . . . . .
C18 C 0.8342(7) 0.69060(19) 0.7546(5) 0.0399(16) Uani 1 1 d . . . . .
H18 H 0.7474 0.6854 0.7487 0.048 Uiso 1 1 calc R U . . .
C19 C 1.1070(6) 0.63939(19) 0.7490(5) 0.0359(15) Uani 1 1 d . . . . .
C20 C 1.0373(6) 0.60676(18) 0.7324(5) 0.0315(14) Uani 1 1 d . . . . .
C21 C 1.0939(6) 0.57734(19) 0.7070(5) 0.0373(15) Uani 1 1 d . . . . .
H21 H 1.0485 0.5553 0.6931 0.045 Uiso 1 1 calc R U . . .
C22 C 1.2163(6) 0.5796(2) 0.7015(5) 0.0413(17) Uani 1 1 d . . . . .
C23 C 1.2854(7) 0.6110(2) 0.7231(6) 0.0451(19) Uani 1 1 d . . . . .
H23 H 1.3705 0.6120 0.7217 0.054 Uiso 1 1 calc R U . . .
C24 C 1.2318(7) 0.6407(2) 0.7465(5) 0.0448(18) Uani 1 1 d . . . . .
H24 H 1.2797 0.6623 0.7612 0.054 Uiso 1 1 calc R U . . .
C25 C 1.2741(8) 0.5489(2) 0.6698(6) 0.053(2) Uani 1 1 d . . . . .
H25 H 1.3564 0.5524 0.6648 0.063 Uiso 1 1 calc R U . . .
C26 C 0.7736(9) 0.7546(2) 0.7510(7) 0.060(2) Uani 1 1 d . . . . .
H26A H 0.7077 0.7456 0.7761 0.072 Uiso 1 1 calc R U . . .
H26B H 0.7284 0.7624 0.6732 0.072 Uiso 1 1 calc R U . . .
H26C H 0.8210 0.7747 0.7978 0.072 Uiso 1 1 calc R U . . .
C27 C 0.7725(6) 0.55084(17) 1.0976(5) 0.0315(14) Uani 1 1 d . . . . .
C28 C 0.7523(7) 0.51544(18) 1.1106(5) 0.0412(16) Uani 1 1 d . . . . .
H28 H 0.7887 0.5051 1.1828 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6794(7) 0.49499(19) 1.0188(6) 0.0463(17) Uani 1 1 d . . . . .
H29 H 0.6644 0.4706 1.0276 0.056 Uiso 1 1 calc R U . . .
C30 C 0.6279(6) 0.51029(18) 0.9129(5) 0.0375(15) Uani 1 1 d . . . . .
C31 C 0.6533(6) 0.54557(17) 0.9053(5) 0.0335(14) Uani 1 1 d . . . . .
H31 H 0.6194 0.5561 0.8334 0.040 Uiso 1 1 calc R U . . .
C32 C 0.8438(6) 0.57597(17) 1.1885(5) 0.0317(14) Uani 1 1 d . . . . .
C33 C 0.8509(6) 0.61099(16) 1.1539(5) 0.0286(13) Uani 1 1 d . . . . .
C34 C 0.9093(6) 0.63649(18) 1.2383(5) 0.0352(14) Uani 1 1 d . . . . .
H34 H 0.9134 0.6605 1.2187 0.042 Uiso 1 1 calc R U . . .
C35 C 0.9611(7) 0.6268(2) 1.3500(5) 0.0397(16) Uani 1 1 d . . . . .
C36 C 0.9555(7) 0.5917(2) 1.3805(5) 0.0438(17) Uani 1 1 d . . . . .
H36 H 0.9922 0.5853 1.4572 0.053 Uiso 1 1 calc R U . . .
C37 C 0.8975(7) 0.56636(19) 1.3009(5) 0.0416(16) Uani 1 1 d . . . . .
H37 H 0.8937 0.5424 1.3218 0.050 Uiso 1 1 calc R U . . .
C38 C 1.0194(8) 0.6538(2) 1.4380(6) 0.054(2) Uani 1 1 d . . . . .
H38 H 1.0536 0.6459 1.5131 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5462(7) 0.4891(2) 0.8096(6) 0.0497(18) Uani 1 1 d . . . . .
H39A H 0.5371 0.5025 0.7432 0.060 Uiso 1 1 calc R U . . .
H39B H 0.4578 0.4846 0.8073 0.060 Uiso 1 1 calc R U . . .
H39C H 0.5906 0.4665 0.8115 0.060 Uiso 1 1 calc R U . . .
C40 C 0.7098(6) 0.69335(17) 0.9902(5) 0.0341(14) Uani 1 1 d . . . . .
C41 C 0.7271(7) 0.72943(19) 0.9896(5) 0.0413(16) Uani 1 1 d . . . . .
H41 H 0.6537 0.7448 0.9747 0.050 Uiso 1 1 calc R U . . .
C42 C 0.8501(7) 0.74323(19) 1.0104(6) 0.0444(17) Uani 1 1 d . . . . .
H42 H 0.8619 0.7682 1.0112 0.053 Uiso 1 1 calc R U . . .
C43 C 0.9574(7) 0.72087(18) 1.0304(5) 0.0401(16) Uani 1 1 d . . . . .
C44 C 0.9306(6) 0.68498(17) 1.0209(5) 0.0335(14) Uani 1 1 d . . . . .
H44 H 1.0013 0.6692 1.0301 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5946(6) 0.67468(17) 0.9911(5) 0.0336(14) Uani 1 1 d . . . . .
C46 C 0.6068(5) 0.63754(17) 1.0003(5) 0.0278(13) Uani 1 1 d . . . . .
C47 C 0.5090(7) 0.61881(17) 1.0163(5) 0.0341(15) Uani 1 1 d . . . . .
H47 H 0.5160 0.5938 1.0242 0.041 Uiso 1 1 calc R U . . .
C48 C 0.3998(6) 0.63621(18) 1.0209(5) 0.0369(15) Uani 1 1 d . . . . .
C49 C 0.3887(6) 0.67281(19) 1.0081(5) 0.0401(16) Uani 1 1 d . . . . .
H49 H 0.3133 0.6846 1.0089 0.048 Uiso 1 1 calc R U . . .
C50 C 0.4861(6) 0.69201(19) 0.9941(5) 0.0414(16) Uani 1 1 d . . . . .
H50 H 0.4789 0.7170 0.9866 0.050 Uiso 1 1 calc R U . . .
C51 C 0.2976(8) 0.6165(2) 1.0422(7) 0.051(2) Uani 1 1 d . . . . .
H51 H 0.2197 0.6288 1.0352 0.061 Uiso 1 1 calc R U . . .
C52 C 1.0949(7) 0.7346(2) 1.0586(6) 0.0484(18) Uani 1 1 d . . . . .
H52A H 1.1510 0.7303 1.1378 0.058 Uiso 1 1 calc R U . . .
H52B H 1.0909 0.7600 1.0434 0.058 Uiso 1 1 calc R U . . .
H52C H 1.1327 0.7223 1.0131 0.058 Uiso 1 1 calc R U . . .
C61 C 0.4052(14) 0.6965(5) 0.6037(13) 0.058(4) Uani 0.5 1 d . . P . .
H61A H 0.4381 0.6733 0.6400 0.070 Uiso 0.5 1 calc R U P . .
H61B H 0.3086 0.6938 0.5574 0.070 Uiso 0.5 1 calc R U P . .
C71 C 0.2646(19) 0.6161(5) 0.3090(17) 0.068(5) Uani 0.5 1 d . . P . .
H71A H 0.3129 0.6017 0.2753 0.082 Uiso 0.5 1 calc R U P . .
H71B H 0.1720 0.6072 0.2789 0.082 Uiso 0.5 1 calc R U P . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C7 1.992(6) . ?
Ir1 C20 1.999(6) . ?
Ir1 N1 2.045(5) . ?
Ir1 N2 2.054(5) . ?
Ir1 Cl2 2.5070(16) . ?
Ir1 Cl1 2.5228(15) . ?
Ir2 C46 1.990(6) . ?
Ir2 C33 1.993(6) . ?
Ir2 N4 2.035(5) . ?
Ir2 N3 2.051(5) . ?
Ir2 Cl1 2.4959(15) . ?
Ir2 Cl2 2.5283(16) . ?
Cl61 C61 1.710(18) . ?
Cl62 C61 1.593(15) . ?
Cl71 C71 1.73(2) . ?
Cl72 C71 1.645(18) . ?
O1 C12 1.216(9) . ?
O2 C25 1.198(9) . ?
O3 C38 1.198(9) . ?
O4 C51 1.204(9) . ?
N1 C1 1.354(8) . ?
N1 C5 1.362(8) . ?
N2 C18 1.344(8) . ?
N2 C14 1.361(8) . ?
N3 C31 1.345(7) . ?
N3 C27 1.365(7) . ?
N4 C44 1.330(8) . ?
N4 C40 1.372(8) . ?
C1 C2 1.376(9) . ?
C1 C6 1.468(9) . ?
C2 C3 1.377(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(9) . ?
C4 C13 1.502(9) . ?
C5 H5 0.9500 . ?
C6 C11 1.378(9) . ?
C6 C7 1.410(9) . ?
C7 C8 1.400(9) . ?
C8 C9 1.391(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(10) . ?
C9 C12 1.453(10) . ?
C10 C11 1.373(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.390(10) . ?
C14 C19 1.457(10) . ?
C15 C16 1.377(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(10) . ?
C17 C26 1.507(10) . ?
C18 H18 0.9500 . ?
C19 C24 1.397(9) . ?
C19 C20 1.421(9) . ?
C20 C21 1.384(9) . ?
C21 C22 1.388(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(10) . ?
C22 C25 1.469(10) . ?
C23 C24 1.362(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.377(9) . ?
C27 C32 1.473(8) . ?
C28 C29 1.377(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(9) . ?
C30 C39 1.512(9) . ?
C31 H31 0.9500 . ?
C32 C37 1.396(8) . ?
C32 C33 1.411(8) . ?
C33 C34 1.409(9) . ?
C34 C35 1.389(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(10) . ?
C35 C38 1.478(10) . ?
C36 C37 1.367(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.376(9) . ?
C40 C45 1.461(9) . ?
C41 C42 1.374(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(9) . ?
C43 C52 1.499(9) . ?
C44 H44 0.9500 . ?
C45 C50 1.382(9) . ?
C45 C46 1.409(9) . ?
C46 C47 1.380(9) . ?
C47 C48 1.399(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.391(9) . ?
C48 C51 1.476(10) . ?
C49 C50 1.373(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 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
C7 Ir1 C20 91.2(3) . . ?
C7 Ir1 N1 80.5(2) . . ?
C20 Ir1 N1 92.8(2) . . ?
C7 Ir1 N2 94.5(2) . . ?
C20 Ir1 N2 81.0(2) . . ?
N1 Ir1 N2 171.94(19) . . ?
C7 Ir1 Cl2 94.0(2) . . ?
C20 Ir1 Cl2 172.59(19) . . ?
N1 Ir1 Cl2 93.23(14) . . ?
N2 Ir1 Cl2 93.42(16) . . ?
C7 Ir1 Cl1 172.05(19) . . ?
C20 Ir1 Cl1 93.97(17) . . ?
N1 Ir1 Cl1 93.26(14) . . ?
N2 Ir1 Cl1 92.23(14) . . ?
Cl2 Ir1 Cl1 81.38(5) . . ?
C46 Ir2 C33 89.3(2) . . ?
C46 Ir2 N4 80.6(2) . . ?
C33 Ir2 N4 94.4(2) . . ?
C46 Ir2 N3 96.4(2) . . ?
C33 Ir2 N3 80.5(2) . . ?
N4 Ir2 N3 174.13(19) . . ?
C46 Ir2 Cl1 170.46(18) . . ?
C33 Ir2 Cl1 97.78(18) . . ?
N4 Ir2 Cl1 92.45(15) . . ?
N3 Ir2 Cl1 91.15(14) . . ?
C46 Ir2 Cl2 92.11(16) . . ?
C33 Ir2 Cl2 174.33(18) . . ?
N4 Ir2 Cl2 91.26(14) . . ?
N3 Ir2 Cl2 93.86(14) . . ?
Cl1 Ir2 Cl2 81.48(5) . . ?
Ir2 Cl1 Ir1 98.62(5) . . ?
Ir1 Cl2 Ir2 98.18(5) . . ?
C1 N1 C5 118.3(6) . . ?
C1 N1 Ir1 115.9(4) . . ?
C5 N1 Ir1 125.5(4) . . ?
C18 N2 C14 118.9(6) . . ?
C18 N2 Ir1 125.9(5) . . ?
C14 N2 Ir1 115.1(4) . . ?
C31 N3 C27 118.4(5) . . ?
C31 N3 Ir2 125.8(4) . . ?
C27 N3 Ir2 115.8(4) . . ?
C44 N4 C40 118.8(5) . . ?
C44 N4 Ir2 125.7(4) . . ?
C40 N4 Ir2 115.4(4) . . ?
N1 C1 C2 120.1(6) . . ?
N1 C1 C6 113.7(6) . . ?
C2 C1 C6 126.2(6) . . ?
C1 C2 C3 121.0(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 119.5(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 117.3(6) . . ?
C5 C4 C13 120.6(6) . . ?
C3 C4 C13 122.1(7) . . ?
N1 C5 C4 123.8(6) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C11 C6 C7 122.0(6) . . ?
C11 C6 C1 123.1(6) . . ?
C7 C6 C1 114.9(5) . . ?
C8 C7 C6 116.7(6) . . ?
C8 C7 Ir1 128.4(5) . . ?
C6 C7 Ir1 114.8(5) . . ?
C9 C8 C7 121.2(6) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 C12 120.4(6) . . ?
C8 C9 C12 119.8(7) . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 119.5(7) . . ?
C10 C11 H11 120.2 . . ?
C6 C11 H11 120.2 . . ?
O1 C12 C9 125.8(7) . . ?
O1 C12 H12 117.1 . . ?
C9 C12 H12 117.1 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 119.9(6) . . ?
N2 C14 C19 114.2(6) . . ?
C15 C14 C19 125.8(6) . . ?
C16 C15 C14 120.9(7) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 118.9(7) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 117.6(7) . . ?
C18 C17 C26 120.1(7) . . ?
C16 C17 C26 122.3(7) . . ?
N2 C18 C17 123.6(7) . . ?
N2 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C24 C19 C20 120.3(6) . . ?
C24 C19 C14 124.0(6) . . ?
C20 C19 C14 115.7(6) . . ?
C21 C20 C19 117.5(6) . . ?
C21 C20 Ir1 128.8(5) . . ?
C19 C20 Ir1 113.7(5) . . ?
C20 C21 C22 120.9(7) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.9(7) . . ?
C23 C22 C25 118.0(7) . . ?
C21 C22 C25 121.1(7) . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.4(7) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
O2 C25 C22 126.1(7) . . ?
O2 C25 H25 117.0 . . ?
C22 C25 H25 117.0 . . ?
C17 C26 H26A 109.5 . . ?
C17 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C17 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 120.9(6) . . ?
N3 C27 C32 113.5(5) . . ?
C28 C27 C32 125.7(6) . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.5(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 117.7(6) . . ?
C31 C30 C39 120.7(6) . . ?
C29 C30 C39 121.6(6) . . ?
N3 C31 C30 123.5(6) . . ?
N3 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
C37 C32 C33 122.0(6) . . ?
C37 C32 C27 122.9(6) . . ?
C33 C32 C27 115.0(5) . . ?
C34 C33 C32 117.0(5) . . ?
C34 C33 Ir2 127.9(5) . . ?
C32 C33 Ir2 115.1(4) . . ?
C35 C34 C33 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 C38 120.2(7) . . ?
C36 C35 C38 119.2(6) . . ?
C37 C36 C35 120.4(6) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C32 119.3(6) . . ?
C36 C37 H37 120.3 . . ?
C32 C37 H37 120.3 . . ?
O3 C38 C35 126.0(7) . . ?
O3 C38 H38 117.0 . . ?
C35 C38 H38 117.0 . . ?
C30 C39 H39A 109.5 . . ?
C30 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C30 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 119.7(6) . . ?
N4 C40 C45 113.1(6) . . ?
C41 C40 C45 127.0(6) . . ?
C42 C41 C40 120.2(7) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.3(7) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 116.4(6) . . ?
C44 C43 C52 121.2(6) . . ?
C42 C43 C52 122.4(6) . . ?
N4 C44 C43 124.2(6) . . ?
N4 C44 H44 117.9 . . ?
C43 C44 H44 117.9 . . ?
C50 C45 C46 121.4(6) . . ?
C50 C45 C40 122.9(6) . . ?
C46 C45 C40 115.4(5) . . ?
C47 C46 C45 118.1(5) . . ?
C47 C46 Ir2 127.7(5) . . ?
C45 C46 Ir2 114.2(4) . . ?
C46 C47 C48 120.8(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 119.7(6) . . ?
C49 C48 C51 119.3(6) . . ?
C47 C48 C51 121.0(6) . . ?
C50 C49 C48 120.4(6) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C45 119.6(6) . . ?
C49 C50 H50 120.2 . . ?
C45 C50 H50 120.2 . . ?
O4 C51 C48 123.9(7) . . ?
O4 C51 H51 118.1 . . ?
C48 C51 H51 118.1 . . ?
C43 C52 H52A 109.5 . . ?
C43 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C43 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl62 C61 Cl61 120.0(10) . . ?
Cl62 C61 H61A 107.3 . . ?
Cl61 C61 H61A 107.3 . . ?
Cl62 C61 H61B 107.3 . . ?
Cl61 C61 H61B 107.3 . . ?
H61A C61 H61B 106.9 . . ?
Cl72 C71 Cl71 117.3(12) . . ?
Cl72 C71 H71A 108.0 . . ?
Cl71 C71 H71A 108.0 . . ?
Cl72 C71 H71B 108.0 . . ?
Cl71 C71 H71B 108.0 . . ?
H71A C71 H71B 107.2 . . ?

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
C5 N1 C1 C2 -0.5(9) . . . . ?
Ir1 N1 C1 C2 173.4(5) . . . . ?
C5 N1 C1 C6 -178.5(5) . . . . ?
Ir1 N1 C1 C6 -4.6(7) . . . . ?
N1 C1 C2 C3 -0.3(12) . . . . ?
C6 C1 C2 C3 177.4(7) . . . . ?
C1 C2 C3 C4 1.3(12) . . . . ?
C2 C3 C4 C5 -1.3(11) . . . . ?
C2 C3 C4 C13 179.2(7) . . . . ?
C1 N1 C5 C4 0.4(9) . . . . ?
Ir1 N1 C5 C4 -172.9(5) . . . . ?
C3 C4 C5 N1 0.5(10) . . . . ?
C13 C4 C5 N1 180.0(6) . . . . ?
N1 C1 C6 C11 -177.0(6) . . . . ?
C2 C1 C6 C11 5.1(11) . . . . ?
N1 C1 C6 C7 2.9(8) . . . . ?
C2 C1 C6 C7 -175.0(7) . . . . ?
C11 C6 C7 C8 1.5(10) . . . . ?
C1 C6 C7 C8 -178.4(6) . . . . ?
C11 C6 C7 Ir1 -179.8(5) . . . . ?
C1 C6 C7 Ir1 0.3(8) . . . . ?
C6 C7 C8 C9 -0.7(10) . . . . ?
Ir1 C7 C8 C9 -179.2(5) . . . . ?
C7 C8 C9 C10 -0.9(10) . . . . ?
C7 C8 C9 C12 177.4(7) . . . . ?
C8 C9 C10 C11 1.7(11) . . . . ?
C12 C9 C10 C11 -176.5(7) . . . . ?
C9 C10 C11 C6 -0.9(12) . . . . ?
C7 C6 C11 C10 -0.7(11) . . . . ?
C1 C6 C11 C10 179.2(7) . . . . ?
C10 C9 C12 O1 168.6(8) . . . . ?
C8 C9 C12 O1 -9.6(12) . . . . ?
C18 N2 C14 C15 4.4(9) . . . . ?
Ir1 N2 C14 C15 -179.3(5) . . . . ?
C18 N2 C14 C19 -171.3(5) . . . . ?
Ir1 N2 C14 C19 4.9(7) . . . . ?
N2 C14 C15 C16 -3.0(10) . . . . ?
C19 C14 C15 C16 172.3(6) . . . . ?
C14 C15 C16 C17 -1.2(11) . . . . ?
C15 C16 C17 C18 3.7(10) . . . . ?
C15 C16 C17 C26 -175.9(7) . . . . ?
C14 N2 C18 C17 -1.8(9) . . . . ?
Ir1 N2 C18 C17 -177.6(5) . . . . ?
C16 C17 C18 N2 -2.4(10) . . . . ?
C26 C17 C18 N2 177.3(6) . . . . ?
N2 C14 C19 C24 176.9(6) . . . . ?
C15 C14 C19 C24 1.5(10) . . . . ?
N2 C14 C19 C20 -0.2(8) . . . . ?
C15 C14 C19 C20 -175.7(6) . . . . ?
C24 C19 C20 C21 -4.0(9) . . . . ?
C14 C19 C20 C21 173.3(5) . . . . ?
C24 C19 C20 Ir1 178.1(5) . . . . ?
C14 C19 C20 Ir1 -4.7(7) . . . . ?
C19 C20 C21 C22 1.9(9) . . . . ?
Ir1 C20 C21 C22 179.5(5) . . . . ?
C20 C21 C22 C23 1.2(10) . . . . ?
C20 C21 C22 C25 -177.3(6) . . . . ?
C21 C22 C23 C24 -2.3(10) . . . . ?
C25 C22 C23 C24 176.3(6) . . . . ?
C22 C23 C24 C19 0.2(10) . . . . ?
C20 C19 C24 C23 3.0(10) . . . . ?
C14 C19 C24 C23 -174.0(6) . . . . ?
C23 C22 C25 O2 179.1(7) . . . . ?
C21 C22 C25 O2 -2.3(11) . . . . ?
C31 N3 C27 C28 1.1(9) . . . . ?
Ir2 N3 C27 C28 -177.9(5) . . . . ?
C31 N3 C27 C32 -178.0(5) . . . . ?
Ir2 N3 C27 C32 3.0(6) . . . . ?
N3 C27 C28 C29 -1.5(10) . . . . ?
C32 C27 C28 C29 177.5(6) . . . . ?
C27 C28 C29 C30 0.8(10) . . . . ?
C28 C29 C30 C31 0.3(10) . . . . ?
C28 C29 C30 C39 -179.4(6) . . . . ?
C27 N3 C31 C30 0.0(9) . . . . ?
Ir2 N3 C31 C30 178.9(5) . . . . ?
C29 C30 C31 N3 -0.7(10) . . . . ?
C39 C30 C31 N3 179.0(6) . . . . ?
N3 C27 C32 C37 177.6(6) . . . . ?
C28 C27 C32 C37 -1.4(10) . . . . ?
N3 C27 C32 C33 -0.7(8) . . . . ?
C28 C27 C32 C33 -179.8(6) . . . . ?
C37 C32 C33 C34 -3.0(9) . . . . ?
C27 C32 C33 C34 175.4(5) . . . . ?
C37 C32 C33 Ir2 179.6(5) . . . . ?
C27 C32 C33 Ir2 -2.0(7) . . . . ?
C32 C33 C34 C35 2.1(9) . . . . ?
Ir2 C33 C34 C35 179.1(5) . . . . ?
C33 C34 C35 C36 -0.3(10) . . . . ?
C33 C34 C35 C38 -178.6(6) . . . . ?
C34 C35 C36 C37 -0.8(10) . . . . ?
C38 C35 C36 C37 177.5(7) . . . . ?
C35 C36 C37 C32 0.0(10) . . . . ?
C33 C32 C37 C36 1.9(10) . . . . ?
C27 C32 C37 C36 -176.3(6) . . . . ?
C34 C35 C38 O3 0.1(13) . . . . ?
C36 C35 C38 O3 -178.2(8) . . . . ?
C44 N4 C40 C41 7.4(8) . . . . ?
Ir2 N4 C40 C41 -176.1(4) . . . . ?
C44 N4 C40 C45 -167.6(5) . . . . ?
Ir2 N4 C40 C45 8.8(6) . . . . ?
N4 C40 C41 C42 -6.9(9) . . . . ?
C45 C40 C41 C42 167.4(6) . . . . ?
C40 C41 C42 C43 1.1(10) . . . . ?
C41 C42 C43 C44 3.9(10) . . . . ?
C41 C42 C43 C52 -177.2(6) . . . . ?
C40 N4 C44 C43 -2.2(9) . . . . ?
Ir2 N4 C44 C43 -178.3(4) . . . . ?
C42 C43 C44 N4 -3.4(9) . . . . ?
C52 C43 C44 N4 177.6(6) . . . . ?
N4 C40 C45 C50 173.0(6) . . . . ?
C41 C40 C45 C50 -1.6(10) . . . . ?
N4 C40 C45 C46 -0.7(7) . . . . ?
C41 C40 C45 C46 -175.3(6) . . . . ?
C50 C45 C46 C47 -2.1(9) . . . . ?
C40 C45 C46 C47 171.7(5) . . . . ?
C50 C45 C46 Ir2 178.3(5) . . . . ?
C40 C45 C46 Ir2 -7.9(7) . . . . ?
C45 C46 C47 C48 1.2(9) . . . . ?
Ir2 C46 C47 C48 -179.2(5) . . . . ?
C46 C47 C48 C49 0.7(9) . . . . ?
C46 C47 C48 C51 -177.7(6) . . . . ?
C47 C48 C49 C50 -1.9(9) . . . . ?
C51 C48 C49 C50 176.5(7) . . . . ?
C48 C49 C50 C45 1.0(10) . . . . ?
C46 C45 C50 C49 1.0(10) . . . . ?
C40 C45 C50 C49 -172.3(6) . . . . ?
C49 C48 C51 O4 -170.4(8) . . . . ?
C47 C48 C51 O4 7.9(12) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/diethyl ether'
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1026257'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_audit_creation_date             2014-12-11
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT602_1b                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: All crystals of this complex showed these large voids, in which no
 chemically sensible solvent molecules could be modelled.
;
_vrf_PLAT971_1b                  
;
PROBLEM: Check Calcd Residual Density 0.99A From Ir1 3.85 eA-3
RESPONSE: All crystals of this complex were of low quality, the one chosen
 being the best available.  These peaks are not likely statistically
 significant given the presence of the heavy atoms, or represent parts of
 disordered solvent.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H40 Cl2 Ir2 N4 O4'
_chemical_formula_moiety         'C52 H40 Cl2 Ir2 N4 O4'
_chemical_formula_weight         1240.26
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.0995(19)
_cell_length_b                   20.038(3)
_cell_length_c                   29.679(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.998(4)
_cell_angle_gamma                90.0000
_cell_volume                     6500.7(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17420
_cell_measurement_theta_min      1.20
_cell_measurement_theta_max      25.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400.00
_exptl_absorpt_coefficient_mu    4.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_T_max  0.881

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            97749
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_theta_max         25.450
_diffrn_reflns_theta_min         1.232
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

Despite the large solvent-accessible void-space, the SQUEEZE routine in PLATON
was not used.  At no stage during refinement did the electron-density peaks
give rise to any suggestion of which solvent might be present.  As such, any 
use of SQUEEZE, while it would likely have improved R1 and wR2, would not have
increased understanding of the structure itself.
;
_reflns_number_total             11956
_reflns_number_gt                8330
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.1243
_refine_ls_wR_factor_ref         0.3223
_refine_ls_wR_factor_gt          0.3092
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11956
_refine_ls_number_parameters     581
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1024P)²+257.9668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.45
_refine_diff_density_min         -2.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.85186(7) 0.56556(4) 0.14301(3) 0.0430(3) Uani 1 1 d . . . . .
Ir2 Ir 0.96174(7) 0.44049(5) 0.23717(3) 0.0453(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9754(5) 0.4586(3) 0.15495(18) 0.0446(12) Uani 1 1 d . . . . .
Cl2 Cl 0.8486(5) 0.5491(3) 0.2271(2) 0.0515(13) Uani 1 1 d . . . . .
O1 O 0.7760(17) 0.4827(12) -0.0881(7) 0.083(6) Uani 1 1 d . . . . .
O2 O 0.5194(19) 0.8622(10) 0.1348(9) 0.093(7) Uani 1 1 d . . . . .
O3 O 0.828(4) 0.437(3) 0.4603(11) 0.195(17) Uani 1 1 d . U . . .
O4 O 1.4349(16) 0.2041(10) 0.2540(8) 0.085(6) Uani 1 1 d . . . . .
N1 N 0.6969(16) 0.5105(10) 0.1238(6) 0.051(5) Uani 1 1 d . . . . .
N2 N 1.0020(17) 0.6230(8) 0.1576(9) 0.071(8) Uani 1 1 d . . . . .
N3 N 0.8045(15) 0.3840(9) 0.2229(6) 0.046(5) Uani 1 1 d . . . . .
N4 N 1.1292(13) 0.4834(9) 0.2573(6) 0.041(4) Uani 1 1 d . . . . .
C1 C 0.6692(18) 0.4943(12) 0.0780(8) 0.048(5) Uani 1 1 d . . . . .
C2 C 0.567(2) 0.4587(12) 0.0612(8) 0.053(6) Uani 1 1 d . . . . .
H2 H 0.5507 0.4467 0.0297 0.063 Uiso 1 1 calc R U . . .
C3 C 0.486(2) 0.4399(14) 0.0894(9) 0.063(7) Uani 1 1 d . . . . .
H3 H 0.4162 0.4138 0.0775 0.075 Uiso 1 1 calc R U . . .
C4 C 0.506(2) 0.4590(13) 0.1348(9) 0.057(6) Uani 1 1 d . . . . .
C5 C 0.6138(18) 0.4940(12) 0.1514(9) 0.054(6) Uani 1 1 d . . . . .
H5 H 0.6300 0.5068 0.1827 0.065 Uiso 1 1 calc R U . . .
C6 C 0.762(2) 0.5187(13) 0.0512(7) 0.052(6) Uani 1 1 d . . . . .
C7 C 0.8512(18) 0.5647(10) 0.0742(8) 0.045(5) Uani 1 1 d . . . . .
C8 C 0.935(2) 0.5924(13) 0.0518(8) 0.054(6) Uani 1 1 d . . . . .
H8 H 0.9971 0.6209 0.0673 0.065 Uiso 1 1 calc R U . . .
C9 C 0.929(2) 0.5783(15) 0.0064(10) 0.067(7) Uani 1 1 d . . . . .
H9 H 0.9871 0.5981 -0.0096 0.081 Uiso 1 1 calc R U . . .
C10 C 0.841(2) 0.5363(15) -0.0172(9) 0.061(7) Uani 1 1 d . . . . .
C11 C 0.7611(19) 0.5074(12) 0.0052(8) 0.051(6) Uani 1 1 d . . . . .
H11 H 0.7014 0.4781 -0.0109 0.062 Uiso 1 1 calc R U . . .
C12 C 0.846(2) 0.5207(15) -0.0650(8) 0.060(7) Uani 1 1 d . . . . .
H12 H 0.9069 0.5418 -0.0787 0.071 Uiso 1 1 calc R U . . .
C13 C 0.420(2) 0.4415(14) 0.1680(10) 0.064(7) Uani 1 1 d . . . . .
H13A H 0.4177 0.3930 0.1717 0.076 Uiso 1 1 calc R U . . .
H13B H 0.3380 0.4581 0.1560 0.076 Uiso 1 1 calc R U . . .
H13C H 0.4502 0.4623 0.1978 0.076 Uiso 1 1 calc R U . . .
C14 C 0.9750(17) 0.6932(11) 0.1522(7) 0.041(5) Uani 1 1 d . . . . .
C15 C 1.068(2) 0.7395(12) 0.1559(9) 0.053(6) Uani 1 1 d . . . . .
H15 H 1.0506 0.7860 0.1542 0.063 Uiso 1 1 calc R U . . .
C16 C 1.191(2) 0.7158(16) 0.1623(9) 0.071(8) Uani 1 1 d . . . . .
H16 H 1.2570 0.7468 0.1647 0.086 Uiso 1 1 calc R U . . .
C17 C 1.2157(19) 0.6495(12) 0.1649(8) 0.047(5) Uani 1 1 d . . . . .
C18 C 1.1195(19) 0.6055(12) 0.1619(7) 0.046(5) Uani 1 1 d . . . . .
H18 H 1.1381 0.5592 0.1630 0.055 Uiso 1 1 calc R U . . .
C19 C 0.8417(19) 0.7075(12) 0.1430(8) 0.051(6) Uani 1 1 d . . . . .
C20 C 0.7659(19) 0.6530(8) 0.1384(6) 0.032(4) Uani 1 1 d . . . . .
C21 C 0.639(2) 0.6623(14) 0.1300(9) 0.060(7) Uani 1 1 d . . . . .
H21 H 0.5847 0.6255 0.1248 0.072 Uiso 1 1 calc R U . . .
C22 C 0.596(2) 0.7289(14) 0.1295(9) 0.064(7) Uani 1 1 d . . . . .
H22 H 0.5100 0.7361 0.1267 0.077 Uiso 1 1 calc R U . . .
C23 C 0.670(2) 0.7820(12) 0.1328(9) 0.053(6) Uani 1 1 d . . . . .
C24 C 0.799(2) 0.7746(14) 0.1417(9) 0.062(7) Uani 1 1 d . . . . .
H24 H 0.8534 0.8117 0.1464 0.075 Uiso 1 1 calc R U . . .
C25 C 0.626(3) 0.851(2) 0.1344(11) 0.090(10) Uani 1 1 d . . . . .
H25 H 0.6815 0.8871 0.1351 0.108 Uiso 1 1 calc R U . . .
C26 C 1.344(2) 0.6233(15) 0.1692(9) 0.064(7) Uani 1 1 d . . . . .
H26A H 1.4022 0.6575 0.1831 0.076 Uiso 1 1 calc R U . . .
H26B H 1.3614 0.6121 0.1387 0.076 Uiso 1 1 calc R U . . .
H26C H 1.3534 0.5832 0.1884 0.076 Uiso 1 1 calc R U . . .
C27 C 0.745(2) 0.3747(12) 0.2587(9) 0.053(6) Uani 1 1 d . . . . .
C28 C 0.640(2) 0.3339(14) 0.2523(10) 0.062(7) Uani 1 1 d . . . . .
H28 H 0.5998 0.3249 0.2774 0.075 Uiso 1 1 calc R U . . .
C29 C 0.596(2) 0.3074(15) 0.2110(12) 0.075(9) Uani 1 1 d . . . . .
H29 H 0.5236 0.2816 0.2072 0.090 Uiso 1 1 calc R U . . .
C30 C 0.656(2) 0.3171(14) 0.1730(10) 0.065(7) Uani 1 1 d . . . . .
C31 C 0.758(2) 0.3589(13) 0.1811(9) 0.059(6) Uani 1 1 d . . . . .
H31 H 0.7970 0.3704 0.1560 0.071 Uiso 1 1 calc R U . . .
C32 C 0.807(2) 0.4006(13) 0.3009(9) 0.055(6) Uani 1 1 d . . . . .
C33 C 0.928(2) 0.4318(16) 0.3007(7) 0.073(9) Uani 1 1 d . . . . .
C34 C 0.999(2) 0.4516(13) 0.3413(8) 0.062(7) Uani 1 1 d . . . . .
H34 H 1.0789 0.4689 0.3412 0.075 Uiso 1 1 calc R U . . .
C35 C 0.953(3) 0.4460(19) 0.3846(11) 0.094(11) Uani 1 1 d . . . . .
H35 H 1.0010 0.4608 0.4125 0.113 Uiso 1 1 calc R U . . .
C36 C 0.836(3) 0.418(2) 0.3833(12) 0.101(11) Uani 1 1 d . U . . .
C37 C 0.765(3) 0.3965(16) 0.3430(11) 0.077(9) Uani 1 1 d . . . . .
H37 H 0.6863 0.3785 0.3437 0.092 Uiso 1 1 calc R U . . .
C38 C 0.784(5) 0.411(3) 0.4243(14) 0.153(17) Uani 1 1 d . U . . .
H38 H 0.7124 0.3854 0.4231 0.183 Uiso 1 1 calc R U . . .
C39 C 0.615(3) 0.2875(14) 0.1264(11) 0.077(8) Uani 1 1 d . . . . .
H39A H 0.6857 0.2792 0.1117 0.093 Uiso 1 1 calc R U . . .
H39B H 0.5588 0.3186 0.1077 0.093 Uiso 1 1 calc R U . . .
H39C H 0.5720 0.2453 0.1294 0.093 Uiso 1 1 calc R U . . .
C40 C 1.226(2) 0.4428(12) 0.2621(8) 0.052(6) Uani 1 1 d . . . . .
C41 C 1.342(2) 0.4686(14) 0.2764(8) 0.058(6) Uani 1 1 d . . . . .
H41 H 1.4104 0.4395 0.2790 0.069 Uiso 1 1 calc R U . . .
C42 C 1.361(2) 0.5318(13) 0.2864(9) 0.058(6) Uani 1 1 d . . . . .
H42 H 1.4407 0.5486 0.2970 0.069 Uiso 1 1 calc R U . . .
C43 C 1.262(3) 0.5719(16) 0.2810(11) 0.082(9) Uani 1 1 d . . . . .
C44 C 1.150(2) 0.5491(13) 0.2666(8) 0.055(6) Uani 1 1 d . . . . .
H44 H 1.0835 0.5793 0.2626 0.067 Uiso 1 1 calc R U . . .
C45 C 1.1951(18) 0.3711(11) 0.2524(7) 0.042(5) Uani 1 1 d . . . . .
C46 C 1.063(2) 0.3588(13) 0.2432(8) 0.054(6) Uani 1 1 d . . . . .
C47 C 1.028(2) 0.2944(10) 0.2382(8) 0.050(6) Uani 1 1 d . . . . .
H47 H 0.9435 0.2843 0.2332 0.060 Uiso 1 1 calc R U . . .
C48 C 1.113(2) 0.2410(13) 0.2400(8) 0.056(6) Uani 1 1 d . . . . .
H48 H 1.0849 0.1963 0.2360 0.067 Uiso 1 1 calc R U . . .
C49 C 1.239(2) 0.2542(12) 0.2476(9) 0.059(7) Uani 1 1 d . . . . .
C50 C 1.2763(19) 0.3215(14) 0.2539(8) 0.057(6) Uani 1 1 d . . . . .
H50 H 1.3611 0.3318 0.2594 0.068 Uiso 1 1 calc R U . . .
C51 C 1.328(2) 0.1987(13) 0.2503(10) 0.063(7) Uani 1 1 d . . . . .
H51 H 1.2961 0.1546 0.2489 0.076 Uiso 1 1 calc R U . . .
C52 C 1.281(3) 0.6478(15) 0.2899(10) 0.076(8) Uani 1 1 d . . . . .
H52A H 1.3679 0.6569 0.3010 0.091 Uiso 1 1 calc R U . . .
H52B H 1.2331 0.6622 0.3130 0.091 Uiso 1 1 calc R U . . .
H52C H 1.2539 0.6724 0.2614 0.091 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C20 1.989(16) . ?
Ir1 N2 2.010(17) . ?
Ir1 N1 2.040(19) . ?
Ir1 C7 2.04(2) . ?
Ir1 Cl2 2.523(6) . ?
Ir1 Cl1 2.535(5) . ?
Ir2 C46 1.98(3) . ?
Ir2 C33 1.99(2) . ?
Ir2 N4 2.040(15) . ?
Ir2 N3 2.061(17) . ?
Ir2 Cl1 2.497(5) . ?
Ir2 Cl2 2.506(6) . ?
O1 C12 1.21(3) . ?
O2 C25 1.20(3) . ?
O3 C38 1.21(6) . ?
O4 C51 1.17(3) . ?
N1 C5 1.38(3) . ?
N1 C1 1.38(3) . ?
N2 C18 1.33(3) . ?
N2 C14 1.44(3) . ?
N3 C31 1.35(3) . ?
N3 C27 1.36(3) . ?
N4 C40 1.34(3) . ?
N4 C44 1.36(3) . ?
C1 C2 1.36(3) . ?
C1 C6 1.49(3) . ?
C2 C3 1.38(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(3) . ?
C4 C13 1.53(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.38(3) . ?
C6 C7 1.43(3) . ?
C7 C8 1.36(3) . ?
C8 C9 1.37(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.33(3) . ?
C10 C12 1.46(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.38(3) . ?
C14 C19 1.49(3) . ?
C15 C16 1.43(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.36(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.37(3) . ?
C17 C26 1.51(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.37(3) . ?
C19 C24 1.42(3) . ?
C20 C21 1.40(3) . ?
C21 C22 1.42(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.34(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.42(3) . ?
C23 C25 1.47(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.40(3) . ?
C27 C32 1.42(4) . ?
C28 C29 1.35(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.42(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.40(3) . ?
C30 C39 1.50(4) . ?
C31 H31 0.9500 . ?
C32 C37 1.41(4) . ?
C32 C33 1.48(4) . ?
C33 C34 1.38(4) . ?
C34 C35 1.47(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.41(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.38(5) . ?
C36 C38 1.44(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.38(3) . ?
C40 C45 1.50(3) . ?
C41 C42 1.31(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.34(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.32(4) . ?
C43 C52 1.55(4) . ?
C44 H44 0.9500 . ?
C45 C50 1.34(3) . ?
C45 C46 1.46(3) . ?
C46 C47 1.35(3) . ?
C47 C48 1.42(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.40(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.41(4) . ?
C49 C51 1.48(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C20 Ir1 N2 83.1(8) . . ?
C20 Ir1 N1 94.9(8) . . ?
N2 Ir1 N1 175.9(9) . . ?
C20 Ir1 C7 91.2(8) . . ?
N2 Ir1 C7 94.6(9) . . ?
N1 Ir1 C7 81.9(7) . . ?
C20 Ir1 Cl2 95.4(5) . . ?
N2 Ir1 Cl2 90.9(8) . . ?
N1 Ir1 Cl2 92.9(5) . . ?
C7 Ir1 Cl2 171.9(6) . . ?
C20 Ir1 Cl1 174.7(6) . . ?
N2 Ir1 Cl1 92.6(5) . . ?
N1 Ir1 Cl1 89.5(6) . . ?
C7 Ir1 Cl1 92.3(6) . . ?
Cl2 Ir1 Cl1 81.49(18) . . ?
C46 Ir2 C33 92.3(10) . . ?
C46 Ir2 N4 81.1(8) . . ?
C33 Ir2 N4 94.1(11) . . ?
C46 Ir2 N3 90.8(8) . . ?
C33 Ir2 N3 81.6(11) . . ?
N4 Ir2 N3 170.7(7) . . ?
C46 Ir2 Cl1 94.5(7) . . ?
C33 Ir2 Cl1 172.0(7) . . ?
N4 Ir2 Cl1 91.1(5) . . ?
N3 Ir2 Cl1 94.1(5) . . ?
C46 Ir2 Cl2 174.9(6) . . ?
C33 Ir2 Cl2 90.9(8) . . ?
N4 Ir2 Cl2 94.7(5) . . ?
N3 Ir2 Cl2 93.6(5) . . ?
Cl1 Ir2 Cl2 82.59(18) . . ?
Ir2 Cl1 Ir1 97.85(18) . . ?
Ir2 Cl2 Ir1 97.95(19) . . ?
C5 N1 C1 118.2(19) . . ?
C5 N1 Ir1 125.6(17) . . ?
C1 N1 Ir1 115.8(13) . . ?
C18 N2 C14 116.5(17) . . ?
C18 N2 Ir1 129.1(15) . . ?
C14 N2 Ir1 112.7(14) . . ?
C31 N3 C27 120(2) . . ?
C31 N3 Ir2 124.5(15) . . ?
C27 N3 Ir2 115.2(16) . . ?
C40 N4 C44 117.4(19) . . ?
C40 N4 Ir2 116.8(15) . . ?
C44 N4 Ir2 125.8(15) . . ?
C2 C1 N1 120.9(19) . . ?
C2 C1 C6 126(2) . . ?
N1 C1 C6 113.1(17) . . ?
C1 C2 C3 121(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118(2) . . ?
C3 C4 C13 124(2) . . ?
C5 C4 C13 119(2) . . ?
N1 C5 C4 122(2) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C11 C6 C7 118(2) . . ?
C11 C6 C1 126(2) . . ?
C7 C6 C1 116.1(19) . . ?
C8 C7 C6 120(2) . . ?
C8 C7 Ir1 127.2(17) . . ?
C6 C7 Ir1 111.4(15) . . ?
C7 C8 C9 119(2) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 122(2) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 119(2) . . ?
C11 C10 C12 122(3) . . ?
C9 C10 C12 119(2) . . ?
C10 C11 C6 122(2) . . ?
C10 C11 H11 119.0 . . ?
C6 C11 H11 119.0 . . ?
O1 C12 C10 124(3) . . ?
O1 C12 H12 118.0 . . ?
C10 C12 H12 118.0 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 120.7(18) . . ?
C15 C14 C19 126(2) . . ?
N2 C14 C19 112.9(18) . . ?
C14 C15 C16 118(2) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C17 C16 C15 121(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119(2) . . ?
C16 C17 C26 121(2) . . ?
C18 C17 C26 120(2) . . ?
N2 C18 C17 125(2) . . ?
N2 C18 H18 117.5 . . ?
C17 C18 H18 117.5 . . ?
C20 C19 C24 124(2) . . ?
C20 C19 C14 116(2) . . ?
C24 C19 C14 120(2) . . ?
C19 C20 C21 119.5(19) . . ?
C19 C20 Ir1 114.6(15) . . ?
C21 C20 Ir1 125.9(16) . . ?
C20 C21 C22 117(2) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 H21 121.3 . . ?
C23 C22 C21 123(2) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C22 C23 C24 122(2) . . ?
C22 C23 C25 123(2) . . ?
C24 C23 C25 115(3) . . ?
C23 C24 C19 115(2) . . ?
C23 C24 H24 122.5 . . ?
C19 C24 H24 122.5 . . ?
O2 C25 C23 121(3) . . ?
O2 C25 H25 119.6 . . ?
C23 C25 H25 119.6 . . ?
C17 C26 H26A 109.5 . . ?
C17 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C17 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 119(2) . . ?
N3 C27 C32 114(2) . . ?
C28 C27 C32 127(2) . . ?
C29 C28 C27 121(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 122(2) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C29 115(3) . . ?
C31 C30 C39 120(3) . . ?
C29 C30 C39 125(2) . . ?
N3 C31 C30 123(2) . . ?
N3 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C37 C32 C27 125(2) . . ?
C37 C32 C33 118(2) . . ?
C27 C32 C33 117(2) . . ?
C34 C33 C32 120(2) . . ?
C34 C33 Ir2 129(2) . . ?
C32 C33 Ir2 111.1(18) . . ?
C33 C34 C35 121(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 118(3) . . ?
C36 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
C37 C36 C35 122(3) . . ?
C37 C36 C38 117(4) . . ?
C35 C36 C38 121(4) . . ?
C36 C37 C32 122(3) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
O3 C38 C36 123(5) . . ?
O3 C38 H38 118.4 . . ?
C36 C38 H38 118.4 . . ?
C30 C39 H39A 109.5 . . ?
C30 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C30 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 120(2) . . ?
N4 C40 C45 114.2(19) . . ?
C41 C40 C45 126(2) . . ?
C42 C41 C40 122(2) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C43 117(2) . . ?
C41 C42 H42 121.4 . . ?
C43 C42 H42 121.4 . . ?
C44 C43 C42 122(3) . . ?
C44 C43 C52 119(3) . . ?
C42 C43 C52 119(3) . . ?
C43 C44 N4 121(3) . . ?
C43 C44 H44 119.3 . . ?
N4 C44 H44 119.3 . . ?
C50 C45 C46 122(2) . . ?
C50 C45 C40 125(2) . . ?
C46 C45 C40 112.8(19) . . ?
C47 C46 C45 116(2) . . ?
C47 C46 Ir2 129.3(17) . . ?
C45 C46 Ir2 114.5(17) . . ?
C46 C47 C48 123(2) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C49 C48 C47 120(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 117(2) . . ?
C48 C49 C51 120(2) . . ?
C50 C49 C51 122(2) . . ?
C45 C50 C49 122(2) . . ?
C45 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
O4 C51 C49 126(2) . . ?
O4 C51 H51 117.1 . . ?
C49 C51 H51 117.1 . . ?
C43 C52 H52A 109.5 . . ?
C43 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C43 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

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
C5 N1 C1 C2 -5(3) . . . . ?
Ir1 N1 C1 C2 -178.8(18) . . . . ?
C5 N1 C1 C6 176(2) . . . . ?
Ir1 N1 C1 C6 2(3) . . . . ?
N1 C1 C2 C3 2(4) . . . . ?
C6 C1 C2 C3 -179(2) . . . . ?
C1 C2 C3 C4 2(4) . . . . ?
C2 C3 C4 C5 -4(4) . . . . ?
C2 C3 C4 C13 179(2) . . . . ?
C1 N1 C5 C4 3(3) . . . . ?
Ir1 N1 C5 C4 176.5(18) . . . . ?
C3 C4 C5 N1 1(4) . . . . ?
C13 C4 C5 N1 179(2) . . . . ?
C2 C1 C6 C11 -2(4) . . . . ?
N1 C1 C6 C11 177(2) . . . . ?
C2 C1 C6 C7 170(2) . . . . ?
N1 C1 C6 C7 -11(3) . . . . ?
C11 C6 C7 C8 -4(3) . . . . ?
C1 C6 C7 C8 -176(2) . . . . ?
C11 C6 C7 Ir1 -172.9(17) . . . . ?
C1 C6 C7 Ir1 15(3) . . . . ?
C6 C7 C8 C9 3(4) . . . . ?
Ir1 C7 C8 C9 170.5(18) . . . . ?
C7 C8 C9 C10 -1(4) . . . . ?
C8 C9 C10 C11 -1(4) . . . . ?
C8 C9 C10 C12 -176(2) . . . . ?
C9 C10 C11 C6 1(4) . . . . ?
C12 C10 C11 C6 176(2) . . . . ?
C7 C6 C11 C10 2(4) . . . . ?
C1 C6 C11 C10 173(2) . . . . ?
C11 C10 C12 O1 2(4) . . . . ?
C9 C10 C12 O1 177(3) . . . . ?
C18 N2 C14 C15 -6(4) . . . . ?
Ir1 N2 C14 C15 -172.9(18) . . . . ?
C18 N2 C14 C19 174(2) . . . . ?
Ir1 N2 C14 C19 7(3) . . . . ?
N2 C14 C15 C16 4(4) . . . . ?
C19 C14 C15 C16 -176(2) . . . . ?
C14 C15 C16 C17 0(4) . . . . ?
C15 C16 C17 C18 -1(4) . . . . ?
C15 C16 C17 C26 177(2) . . . . ?
C14 N2 C18 C17 5(4) . . . . ?
Ir1 N2 C18 C17 169.2(19) . . . . ?
C16 C17 C18 N2 -2(4) . . . . ?
C26 C17 C18 N2 -179(2) . . . . ?
C15 C14 C19 C20 177(2) . . . . ?
N2 C14 C19 C20 -4(3) . . . . ?
C15 C14 C19 C24 -7(4) . . . . ?
N2 C14 C19 C24 173(2) . . . . ?
C24 C19 C20 C21 3(3) . . . . ?
C14 C19 C20 C21 180(2) . . . . ?
C24 C19 C20 Ir1 -178.7(19) . . . . ?
C14 C19 C20 Ir1 -2(2) . . . . ?
C19 C20 C21 C22 -4(3) . . . . ?
Ir1 C20 C21 C22 177.9(18) . . . . ?
C20 C21 C22 C23 6(4) . . . . ?
C21 C22 C23 C24 -6(4) . . . . ?
C21 C22 C23 C25 -177(3) . . . . ?
C22 C23 C24 C19 5(4) . . . . ?
C25 C23 C24 C19 176(2) . . . . ?
C20 C19 C24 C23 -3(4) . . . . ?
C14 C19 C24 C23 -180(2) . . . . ?
C22 C23 C25 O2 3(5) . . . . ?
C24 C23 C25 O2 -168(3) . . . . ?
C31 N3 C27 C28 5(3) . . . . ?
Ir2 N3 C27 C28 -176.8(17) . . . . ?
C31 N3 C27 C32 177(2) . . . . ?
Ir2 N3 C27 C32 -5(3) . . . . ?
N3 C27 C28 C29 -3(4) . . . . ?
C32 C27 C28 C29 -174(3) . . . . ?
C27 C28 C29 C30 3(4) . . . . ?
C28 C29 C30 C31 -4(4) . . . . ?
C28 C29 C30 C39 178(3) . . . . ?
C27 N3 C31 C30 -7(4) . . . . ?
Ir2 N3 C31 C30 175.6(18) . . . . ?
C29 C30 C31 N3 6(4) . . . . ?
C39 C30 C31 N3 -176(2) . . . . ?
N3 C27 C32 C37 -179(2) . . . . ?
C28 C27 C32 C37 -8(4) . . . . ?
N3 C27 C32 C33 -2(3) . . . . ?
C28 C27 C32 C33 169(2) . . . . ?
C37 C32 C33 C34 4(4) . . . . ?
C27 C32 C33 C34 -173(2) . . . . ?
C37 C32 C33 Ir2 -175(2) . . . . ?
C27 C32 C33 Ir2 8(3) . . . . ?
C32 C33 C34 C35 -4(4) . . . . ?
Ir2 C33 C34 C35 175(2) . . . . ?
C33 C34 C35 C36 2(5) . . . . ?
C34 C35 C36 C37 0(5) . . . . ?
C34 C35 C36 C38 -179(4) . . . . ?
C35 C36 C37 C32 1(6) . . . . ?
C38 C36 C37 C32 180(4) . . . . ?
C27 C32 C37 C36 174(3) . . . . ?
C33 C32 C37 C36 -3(4) . . . . ?
C37 C36 C38 O3 -168(5) . . . . ?
C35 C36 C38 O3 11(8) . . . . ?
C44 N4 C40 C41 1(3) . . . . ?
Ir2 N4 C40 C41 -179.0(17) . . . . ?
C44 N4 C40 C45 178.5(19) . . . . ?
Ir2 N4 C40 C45 -1(2) . . . . ?
N4 C40 C41 C42 1(4) . . . . ?
C45 C40 C41 C42 -176(2) . . . . ?
C40 C41 C42 C43 -2(4) . . . . ?
C41 C42 C43 C44 0(5) . . . . ?
C41 C42 C43 C52 -177(3) . . . . ?
C42 C43 C44 N4 2(4) . . . . ?
C52 C43 C44 N4 178(2) . . . . ?
C40 N4 C44 C43 -2(3) . . . . ?
Ir2 N4 C44 C43 178(2) . . . . ?
N4 C40 C45 C50 178(2) . . . . ?
C41 C40 C45 C50 -4(4) . . . . ?
N4 C40 C45 C46 -5(3) . . . . ?
C41 C40 C45 C46 173(2) . . . . ?
C50 C45 C46 C47 3(3) . . . . ?
C40 C45 C46 C47 -174(2) . . . . ?
C50 C45 C46 Ir2 -174.8(18) . . . . ?
C40 C45 C46 Ir2 8(2) . . . . ?
C45 C46 C47 C48 -2(4) . . . . ?
Ir2 C46 C47 C48 174.8(18) . . . . ?
C46 C47 C48 C49 0(4) . . . . ?
C47 C48 C49 C50 1(4) . . . . ?
C47 C48 C49 C51 179(2) . . . . ?
C46 C45 C50 C49 -1(4) . . . . ?
C40 C45 C50 C49 175(2) . . . . ?
C48 C49 C50 C45 -1(4) . . . . ?
C51 C49 C50 C45 -178(2) . . . . ?
C48 C49 C51 O4 176(3) . . . . ?
C50 C49 C51 O4 -7(5) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane/diethyl ether'
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1026258'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_audit_creation_date             2014-12-11
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H36 Cl6 Ir2 N4 O8'
_chemical_formula_moiety         'C52 H32 Cl2 Ir2 N4 O8, 2(C H2 Cl2)'
_chemical_formula_weight         1466.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   22.9927(11)
_cell_length_b                   11.5838(5)
_cell_length_c                   38.7370(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.2195(13)
_cell_angle_gamma                90.0000
_cell_volume                     10235.5(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30254
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5664.00
_exptl_absorpt_coefficient_mu    5.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.946

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            152461
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_min         1.723
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       46
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

One carbonyl showed disorder, and was refined with 0.55:0.45 occupancies of the
disordered forms.

Restraints to bond distances and thermal parameters were required on three of
the carbonyl groups.
;
_reflns_number_total             18712
_reflns_number_gt                15991
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0997
_refine_ls_number_restraints     17
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18712
_refine_ls_number_parameters     1343
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0571P)²+32.5774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.004
_refine_diff_density_max         1.68
_refine_diff_density_min         -1.59
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.47171(2) 0.30989(2) 0.71961(2) 0.04101(7) Uani 1 1 d . . . . .
Ir2 Ir 0.57633(2) 0.09742(2) 0.76991(2) 0.04136(7) Uani 1 1 d . . . . .
Ir61 Ir 0.68984(2) 0.32332(2) 0.98575(2) 0.04194(7) Uani 1 1 d . . . . .
Ir62 Ir 0.71548(2) 0.52177(2) 1.06386(2) 0.04753(7) Uani 1 1 d . . . . .
Cl1 Cl 0.50038(7) 0.10110(13) 0.71716(4) 0.0463(3) Uani 1 1 d . . . . .
Cl2 Cl 0.54781(6) 0.30652(12) 0.77216(4) 0.0418(3) Uani 1 1 d . . . . .
Cl21 Cl 0.6132(4) 0.7380(9) 0.8722(4) 0.416(9) Uani 1 1 d . . . . .
Cl22 Cl 0.7278(2) 0.6999(8) 0.89528(15) 0.243(4) Uani 1 1 d . . . . .
Cl31 Cl 0.90461(18) 0.3336(3) 0.86445(9) 0.1272(11) Uani 1 1 d . . . . .
Cl32 Cl 1.0130(3) 0.4517(11) 0.87473(15) 0.358(7) Uani 1 1 d . . . . .
Cl41 Cl 0.9454(2) 0.8822(4) 0.95817(15) 0.1748(17) Uani 1 1 d . . . . .
Cl42 Cl 0.9870(2) 1.1064(4) 0.93894(16) 0.184(2) Uani 1 1 d . . . . .
Cl51 Cl 0.40288(17) 0.6149(4) 0.62055(9) 0.1359(12) Uani 1 1 d . . . . .
Cl52 Cl 0.3115(2) 0.7096(4) 0.65620(10) 0.1517(15) Uani 1 1 d . . . . .
Cl61 Cl 0.67218(7) 0.52980(13) 1.00109(4) 0.0468(3) Uani 1 1 d . . . . .
Cl62 Cl 0.72268(7) 0.31065(14) 1.05038(4) 0.0491(3) Uani 1 1 d . . . . .
O1 O 0.3992(3) 0.3317(8) 0.57068(17) 0.112(3) Uani 1 1 d . . . . .
O2 O 0.4164(3) 0.2677(6) 0.85763(14) 0.0826(17) Uani 1 1 d . . . . .
O3 O 0.3472(4) 0.6909(6) 0.7744(2) 0.133(3) Uani 1 1 d . . . . .
O4 O 0.6247(3) 0.1439(6) 0.62614(17) 0.0910(19) Uani 1 1 d . . . . .
O5 O 0.5453(7) -0.3829(8) 0.8018(3) 0.162(5) Uani 1 1 d . . . . .
O6 O 0.7046(3) 0.4591(7) 0.71617(19) 0.094(2) Uani 1 1 d . . . . .
O7 O 0.8163(3) 0.1442(6) 0.88413(16) 0.0881(18) Uani 1 1 d . . . . .
O8 O 0.3270(3) -0.0523(8) 0.8255(2) 0.117(3) Uani 1 1 d . . . . .
O61 O 0.7237(6) 0.4129(11) 0.8437(2) 0.179(6) Uani 1 1 d D . . . .
O62 O 0.5383(4) 0.1896(7) 1.0811(3) 0.133(3) Uani 1 1 d . . . . .
O63 O 0.6310(4) -0.1595(6) 0.9820(3) 0.120(3) Uani 1 1 d . . . . .
O64 O 0.8394(3) 0.6887(5) 0.95691(18) 0.0848(17) Uani 1 1 d . . . . .
O65 O 0.8730(3) 0.5172(7) 1.22036(15) 0.098(2) Uani 1 1 d . . . . .
O66 O 0.4745(5) 0.4756(16) 1.0181(3) 0.111(6) Uani 0.519(17) 1 d D . P A 1
O66A O 0.4351(5) 0.4097(13) 1.0627(4) 0.099(6) Uani 0.481(17) 1 d D . P A 2
O67 O 0.5772(4) 0.9339(8) 1.0762(3) 0.137(3) Uani 1 1 d . U . . .
O68 O 0.9901(3) 0.4342(9) 1.0348(3) 0.153(4) Uani 1 1 d . . . . .
N1 N 0.4044(2) 0.2815(4) 0.74862(13) 0.0448(11) Uani 1 1 d . . . . .
N2 N 0.5304(2) 0.3583(5) 0.68679(13) 0.0463(12) Uani 1 1 d . . . . .
N3 N 0.6416(2) 0.1330(5) 0.73976(13) 0.0482(12) Uani 1 1 d . . . . .
N4 N 0.5184(2) 0.0489(4) 0.80295(13) 0.0450(11) Uani 1 1 d . . . . .
N61 N 0.6065(2) 0.2737(5) 0.99098(14) 0.0497(12) Uani 1 1 d . . . . .
N62 N 0.7720(2) 0.3600(5) 0.97407(13) 0.0475(12) Uani 1 1 d . . . . .
N63 N 0.6352(2) 0.4944(5) 1.08067(14) 0.0508(13) Uani 1 1 d . . . . .
N64 N 0.7989(2) 0.5557(5) 1.05308(14) 0.0536(13) Uani 1 1 d . . . . .
C1 C 0.3493(3) 0.2774(6) 0.72971(18) 0.0499(15) Uani 1 1 d . . . . .
C2 C 0.2998(3) 0.2663(7) 0.7472(2) 0.0614(18) Uani 1 1 d . . . . .
H2 H 0.2618 0.2641 0.7343 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3063(3) 0.2586(7) 0.7828(2) 0.0632(19) Uani 1 1 d . . . . .
H3 H 0.2729 0.2483 0.7946 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3614(3) 0.2658(6) 0.80151(18) 0.0563(17) Uani 1 1 d . . . . .
C5 C 0.4098(3) 0.2773(5) 0.78325(17) 0.0490(14) Uani 1 1 d . . . . .
H5 H 0.4478 0.2824 0.7960 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3488(3) 0.2900(5) 0.69275(17) 0.0491(15) Uani 1 1 d . . . . .
C7 C 0.4048(3) 0.3028(5) 0.68120(17) 0.0476(14) Uani 1 1 d . . . . .
C8 C 0.4064(3) 0.3122(6) 0.64526(17) 0.0546(16) Uani 1 1 d . . . . .
H8 H 0.4430 0.3177 0.6363 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3542(3) 0.3135(6) 0.62262(19) 0.0599(17) Uani 1 1 d . . . . .
C10 C 0.3001(3) 0.3022(6) 0.6345(2) 0.0623(19) Uani 1 1 d . . . . .
H10 H 0.2651 0.3030 0.6186 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2976(3) 0.2901(6) 0.66928(19) 0.0588(17) Uani 1 1 d . . . . .
H11 H 0.2607 0.2817 0.6776 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3559(4) 0.3310(8) 0.5847(2) 0.080(2) Uani 1 1 d . . . . .
H12 H 0.3195 0.3425 0.5705 0.096 Uiso 1 1 calc R U . . .
C13 C 0.3704(4) 0.2611(7) 0.8398(2) 0.0662(19) Uani 1 1 d . . . . .
H13 H 0.3365 0.2521 0.8513 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5354(3) 0.4751(6) 0.68196(18) 0.0530(16) Uani 1 1 d . . . . .
C15 C 0.5702(4) 0.5176(7) 0.6580(2) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.5734 0.5985 0.6548 0.083 Uiso 1 1 calc R U . . .
C16 C 0.5998(4) 0.4439(7) 0.6391(2) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.6235 0.4733 0.6227 0.084 Uiso 1 1 calc R U . . .
C17 C 0.5953(3) 0.3278(7) 0.64372(18) 0.0582(17) Uani 1 1 d . . . . .
C18 C 0.5601(3) 0.2867(6) 0.66799(17) 0.0509(15) Uani 1 1 d . . . . .
H18 H 0.5571 0.2058 0.6713 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4987(3) 0.5443(5) 0.70208(17) 0.0495(15) Uani 1 1 d . . . . .
C20 C 0.4625(3) 0.4796(5) 0.72170(16) 0.0467(14) Uani 1 1 d . . . . .
C21 C 0.4243(3) 0.5444(6) 0.74044(18) 0.0568(17) Uani 1 1 d . . . . .
H21 H 0.3983 0.5052 0.7537 0.068 Uiso 1 1 calc R U . . .
C22 C 0.4245(4) 0.6635(6) 0.73967(19) 0.0635(19) Uani 1 1 d . . . . .
C23 C 0.4618(4) 0.7244(7) 0.7203(2) 0.0666(19) Uani 1 1 d . . . . .
H23 H 0.4617 0.8064 0.7201 0.080 Uiso 1 1 calc R U . . .
C24 C 0.4985(3) 0.6639(6) 0.7017(2) 0.0611(18) Uani 1 1 d . . . . .
H24 H 0.5240 0.7043 0.6884 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3829(5) 0.7290(8) 0.7582(3) 0.098(3) Uani 1 1 d . . . . .
H25 H 0.3850 0.8107 0.7568 0.117 Uiso 1 1 calc R U . . .
C26 C 0.6253(4) 0.2443(8) 0.6231(2) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.6469 0.2750 0.6059 0.083 Uiso 1 1 calc R U . . .
C27 C 0.6666(3) 0.0362(7) 0.72705(18) 0.0590(18) Uani 1 1 d . . . . .
C28 C 0.7114(4) 0.0508(9) 0.7064(2) 0.079(2) Uani 1 1 d . . . . .
H28 H 0.7284 -0.0150 0.6970 0.094 Uiso 1 1 calc R U . . .
C29 C 0.7314(4) 0.1587(10) 0.6994(2) 0.084(3) Uani 1 1 d . . . . .
H29 H 0.7623 0.1673 0.6855 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7064(3) 0.2555(8) 0.71279(18) 0.0637(19) Uani 1 1 d . . . . .
C31 C 0.6611(3) 0.2363(7) 0.73302(16) 0.0524(16) Uani 1 1 d . . . . .
H31 H 0.6434 0.3014 0.7424 0.063 Uiso 1 1 calc R U . . .
C32 C 0.6441(3) -0.0719(7) 0.73843(19) 0.0628(19) Uani 1 1 d . . . . .
C33 C 0.6005(3) -0.0640(6) 0.76158(17) 0.0564(17) Uani 1 1 d . . . . .
C34 C 0.5812(4) -0.1666(6) 0.7754(2) 0.070(2) Uani 1 1 d . . . . .
H34 H 0.5530 -0.1641 0.7914 0.084 Uiso 1 1 calc R U . . .
C35 C 0.6032(5) -0.2723(7) 0.7660(3) 0.091(3) Uani 1 1 d . . . . .
C36 C 0.6446(5) -0.2780(9) 0.7422(3) 0.096(3) Uani 1 1 d . . . . .
H36 H 0.6589 -0.3506 0.7355 0.115 Uiso 1 1 calc R U . . .
C37 C 0.6639(4) -0.1792(8) 0.7288(3) 0.085(3) Uani 1 1 d . . . . .
H37 H 0.6915 -0.1833 0.7125 0.102 Uiso 1 1 calc R U . . .
C38 C 0.5816(9) -0.3781(10) 0.7805(4) 0.144(7) Uani 1 1 d . . . . .
H38 H 0.5965 -0.4492 0.7732 0.173 Uiso 1 1 calc R U . . .
C39 C 0.7262(4) 0.3728(10) 0.7063(2) 0.077(2) Uani 1 1 d . . . . .
H39 H 0.7584 0.3811 0.6934 0.092 Uiso 1 1 calc R U . . .
C40 C 0.5419(3) 0.0337(6) 0.83698(18) 0.0548(16) Uani 1 1 d . . . . .
C41 C 0.5070(4) -0.0073(8) 0.86127(19) 0.072(2) Uani 1 1 d . . . . .
H41 H 0.5234 -0.0177 0.8848 0.086 Uiso 1 1 calc R U . . .
C42 C 0.4485(4) -0.0328(8) 0.8511(2) 0.072(2) Uani 1 1 d . . . . .
H42 H 0.4250 -0.0633 0.8674 0.087 Uiso 1 1 calc R U . . .
C43 C 0.4248(3) -0.0137(6) 0.81722(19) 0.0576(17) Uani 1 1 d . . . . .
C44 C 0.4613(3) 0.0248(5) 0.79369(17) 0.0493(15) Uani 1 1 d . . . . .
H44 H 0.4453 0.0347 0.7700 0.059 Uiso 1 1 calc R U . . .
C45 C 0.6037(3) 0.0607(6) 0.84374(17) 0.0524(15) Uani 1 1 d . . . . .
C46 C 0.6301(3) 0.0955(5) 0.81455(15) 0.0466(14) Uani 1 1 d . . . . .
C47 C 0.6899(3) 0.1226(6) 0.81985(17) 0.0502(15) Uani 1 1 d . . . . .
H47 H 0.7092 0.1459 0.8007 0.060 Uiso 1 1 calc R U . . .
C48 C 0.7212(3) 0.1159(6) 0.85285(18) 0.0562(16) Uani 1 1 d . . . . .
C49 C 0.6938(3) 0.0820(6) 0.88140(18) 0.0614(18) Uani 1 1 d . . . . .
H49 H 0.7157 0.0781 0.9039 0.074 Uiso 1 1 calc R U . . .
C50 C 0.6366(3) 0.0550(7) 0.87698(18) 0.0606(18) Uani 1 1 d . . . . .
H50 H 0.6180 0.0319 0.8964 0.073 Uiso 1 1 calc R U . . .
C51 C 0.7840(3) 0.1490(8) 0.8571(2) 0.071(2) Uani 1 1 d . . . . .
H51 H 0.7999 0.1760 0.8371 0.086 Uiso 1 1 calc R U . . .
C52 C 0.3614(4) -0.0303(7) 0.8055(2) 0.075(2) Uani 1 1 d . . . . .
H52 H 0.3475 -0.0232 0.7815 0.090 Uiso 1 1 calc R U . . .
C61 C 0.5685(3) 0.2686(7) 0.96054(19) 0.0616(18) Uani 1 1 d . . . . .
C62 C 0.5117(4) 0.2286(10) 0.9602(3) 0.090(3) Uani 1 1 d . . . . .
H62 H 0.4860 0.2252 0.9391 0.108 Uiso 1 1 calc R U . . .
C63 C 0.4930(4) 0.1941(11) 0.9906(3) 0.109(4) Uani 1 1 d . . . . .
H63 H 0.4542 0.1661 0.9906 0.130 Uiso 1 1 calc R U . . .
C64 C 0.5297(3) 0.1997(8) 1.0209(2) 0.079(2) Uani 1 1 d . . . . .
C65 C 0.5866(3) 0.2426(6) 1.02088(19) 0.0572(17) Uani 1 1 d . . . . .
H65 H 0.6116 0.2498 1.0422 0.069 Uiso 1 1 calc R U . . .
C66 C 0.5946(3) 0.3052(6) 0.93027(18) 0.0585(17) Uani 1 1 d . . . . .
C67 C 0.6542(3) 0.3337(6) 0.93634(17) 0.0504(15) Uani 1 1 d . . . . .
C68 C 0.6811(4) 0.3660(6) 0.90719(17) 0.0606(18) Uani 1 1 d . . . . .
H68 H 0.7216 0.3843 0.9099 0.073 Uiso 1 1 calc R U . . .
C69 C 0.6485(5) 0.3715(7) 0.87424(19) 0.075(2) Uani 1 1 d . . . . .
C70 C 0.5894(5) 0.3463(8) 0.8694(2) 0.086(3) Uani 1 1 d . . . . .
H70 H 0.5676 0.3533 0.8470 0.104 Uiso 1 1 calc R U . . .
C71 C 0.5628(4) 0.3119(8) 0.8967(2) 0.076(2) Uani 1 1 d . . . . .
H71 H 0.5224 0.2920 0.8934 0.091 Uiso 1 1 calc R U . . .
C72 C 0.6739(6) 0.4018(10) 0.8439(3) 0.107(4) Uani 1 1 d D . . . .
H72 H 0.6486 0.4137 0.8228 0.128 Uiso 1 1 calc R U . . .
C73 C 0.5087(5) 0.1630(13) 1.0531(3) 0.116(5) Uani 1 1 d . . . . .
H73 H 0.4734 0.1200 1.0527 0.139 Uiso 1 1 calc R U . . .
C74 C 0.8061(3) 0.2660(6) 0.96833(17) 0.0519(15) Uani 1 1 d . . . . .
C75 C 0.8621(3) 0.2816(7) 0.9588(2) 0.068(2) Uani 1 1 d . . . . .
H75 H 0.8863 0.2167 0.9561 0.082 Uiso 1 1 calc R U . . .
C76 C 0.8821(3) 0.3902(7) 0.9534(2) 0.066(2) Uani 1 1 d . . . . .
H76 H 0.9200 0.4009 0.9465 0.079 Uiso 1 1 calc R U . . .
C77 C 0.8468(3) 0.4855(6) 0.95788(18) 0.0576(17) Uani 1 1 d . . . . .
C78 C 0.7919(3) 0.4658(6) 0.96845(17) 0.0525(15) Uani 1 1 d . . . . .
H78 H 0.7677 0.5303 0.9718 0.063 Uiso 1 1 calc R U . . .
C79 C 0.7768(3) 0.1558(6) 0.97234(17) 0.0525(15) Uani 1 1 d . . . . .
C80 C 0.7174(3) 0.1637(5) 0.97827(15) 0.0444(14) Uani 1 1 d . . . . .
C81 C 0.6871(3) 0.0595(6) 0.97941(16) 0.0533(16) Uani 1 1 d . . . . .
H81 H 0.6470 0.0606 0.9829 0.064 Uiso 1 1 calc R U . . .
C82 C 0.7146(3) -0.0461(6) 0.97551(18) 0.0583(17) Uani 1 1 d . . . . .
C83 C 0.7728(4) -0.0509(7) 0.9703(2) 0.066(2) Uani 1 1 d . . . . .
H83 H 0.7912 -0.1234 0.9680 0.079 Uiso 1 1 calc R U . . .
C84 C 0.8043(3) 0.0498(6) 0.9685(2) 0.0616(18) Uani 1 1 d . . . . .
H84 H 0.8443 0.0472 0.9647 0.074 Uiso 1 1 calc R U . . .
C85 C 0.6822(4) -0.1550(8) 0.9778(2) 0.080(2) Uani 1 1 d . . . . .
H85 H 0.7026 -0.2255 0.9759 0.096 Uiso 1 1 calc R U . . .
C86 C 0.8668(4) 0.6046(7) 0.9526(2) 0.0661(19) Uani 1 1 d . . . . .
H86 H 0.9044 0.6145 0.9452 0.079 Uiso 1 1 calc R U . . .
C87 C 0.6368(3) 0.4713(6) 1.11560(17) 0.0579(17) Uani 1 1 d . . . . .
C88 C 0.5852(4) 0.4446(8) 1.1296(2) 0.076(2) Uani 1 1 d . . . . .
H88 H 0.5869 0.4292 1.1538 0.091 Uiso 1 1 calc R U . . .
C89 C 0.5332(4) 0.4404(8) 1.1092(2) 0.076(2) Uani 1 1 d . . . . .
H89 H 0.4985 0.4201 1.1188 0.092 Uiso 1 1 calc R U . . .
C90 C 0.5311(3) 0.4663(8) 1.0739(2) 0.071(2) Uani 1 1 d D U . . .
C91 C 0.5832(3) 0.4925(7) 1.06088(19) 0.0586(17) Uani 1 1 d . . . . .
H91 H 0.5818 0.5098 1.0368 0.070 Uiso 1 1 calc R U . . .
C92 C 0.6941(3) 0.4814(6) 1.13475(18) 0.0598(18) Uani 1 1 d . . . . .
C93 C 0.7399(3) 0.5052(6) 1.11470(17) 0.0543(16) Uani 1 1 d . . . . .
C94 C 0.7967(4) 0.5156(7) 1.13347(18) 0.066(2) Uani 1 1 d . . . . .
H94 H 0.8293 0.5304 1.1213 0.079 Uiso 1 1 calc R U . . .
C95 C 0.8053(4) 0.5041(7) 1.1700(2) 0.067(2) Uani 1 1 d . . . . .
C96 C 0.7583(4) 0.4831(7) 1.1885(2) 0.072(2) Uani 1 1 d . . . . .
H96 H 0.7645 0.4774 1.2132 0.087 Uiso 1 1 calc R U . . .
C97 C 0.7039(4) 0.4708(7) 1.17134(19) 0.070(2) Uani 1 1 d . . . . .
H97 H 0.6719 0.4549 1.1839 0.084 Uiso 1 1 calc R U . . .
C98 C 0.8639(4) 0.5150(9) 1.1880(2) 0.088(3) Uani 1 1 d . . . . .
H98 H 0.8961 0.5207 1.1750 0.106 Uiso 1 1 calc R U . . .
C99 C 0.4756(3) 0.4558(9) 1.0498(2) 0.083(2) Uani 1 1 d D U . . .
H99A H 0.4406 0.4338 1.0588 0.100 Uiso 0.519(17) 1 calc R U P A 1
H99B H 0.4717 0.4826 1.0265 0.100 Uiso 0.481(17) 1 calc R U P A 2
C100 C 0.8130(3) 0.6716(7) 1.05178(18) 0.0619(18) Uani 1 1 d . . . . .
C101 C 0.8693(4) 0.7038(8) 1.0450(2) 0.075(2) Uani 1 1 d . . . . .
H101 H 0.8786 0.7833 1.0431 0.090 Uiso 1 1 calc R U . . .
C102 C 0.9110(4) 0.6218(9) 1.0410(2) 0.083(3) Uani 1 1 d . . . . .
H102 H 0.9492 0.6438 1.0367 0.100 Uiso 1 1 calc R U . . .
C103 C 0.8966(3) 0.5079(8) 1.0434(2) 0.072(2) Uani 1 1 d . . . . .
C104 C 0.7671(3) 0.7478(6) 1.05865(17) 0.0575(17) Uani 1 1 d . . . . .
C105 C 0.8395(3) 0.4767(7) 1.04904(19) 0.0615(18) Uani 1 1 d . . . . .
H105 H 0.8296 0.3972 1.0500 0.074 Uiso 1 1 calc R U . . .
C106 C 0.7148(3) 0.6961(6) 1.06696(17) 0.0563(17) Uani 1 1 d . . . . .
C107 C 0.6699(3) 0.7657(6) 1.07379(18) 0.0595(17) Uani 1 1 d . . . . .
H107 H 0.6347 0.7322 1.0796 0.071 Uiso 1 1 calc R U . . .
C108 C 0.6752(4) 0.8878(7) 1.0723(2) 0.071(2) Uani 1 1 d D U . . .
C109 C 0.7262(4) 0.9375(8) 1.0648(2) 0.074(2) Uani 1 1 d . . . . .
H109 H 0.7298 1.0192 1.0643 0.089 Uiso 1 1 calc R U . . .
C110 C 0.7722(4) 0.8682(8) 1.0580(2) 0.072(2) Uani 1 1 d . . . . .
H110 H 0.8076 0.9024 1.0528 0.087 Uiso 1 1 calc R U . . .
C111 C 0.6282(5) 0.9697(11) 1.0781(3) 0.108(3) Uani 1 1 d D U . . .
H111 H 0.6369 1.0485 1.0831 0.129 Uiso 1 1 calc R U . . .
C112 C 0.9394(4) 0.4130(11) 1.0395(3) 0.104(3) Uani 1 1 d . . . . .
H112 H 0.9271 0.3349 1.0407 0.125 Uiso 1 1 calc R U . . .
C121 C 0.6586(7) 0.694(2) 0.8927(7) 0.267(15) Uani 1 1 d . . . . .
H12A H 0.6506 0.6104 0.8918 0.320 Uiso 1 1 calc R U . . .
H12B H 0.6510 0.7188 0.9162 0.320 Uiso 1 1 calc R U . . .
C131 C 0.9506(5) 0.4350(9) 0.8510(3) 0.105(3) Uani 1 1 d . . . . .
H13A H 0.9582 0.4148 0.8272 0.126 Uiso 1 1 calc R U . . .
H13B H 0.9300 0.5102 0.8496 0.126 Uiso 1 1 calc R U . . .
C141 C 1.0041(7) 0.9631(15) 0.9504(7) 0.239(13) Uani 1 1 d . . . . .
H14A H 1.0226 0.9266 0.9314 0.287 Uiso 1 1 calc R U . . .
H14B H 1.0332 0.9628 0.9715 0.287 Uiso 1 1 calc R U . . .
C151 C 0.3507(6) 0.5954(11) 0.6491(3) 0.121(4) Uani 1 1 d . . . . .
H15A H 0.3237 0.5332 0.6398 0.145 Uiso 1 1 calc R U . . .
H15B H 0.3711 0.5686 0.6717 0.145 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C20 1.980(6) . ?
Ir1 C7 2.003(6) . ?
Ir1 N2 2.046(5) . ?
Ir1 N1 2.051(5) . ?
Ir1 Cl1 2.5117(15) . ?
Ir1 Cl2 2.5122(15) . ?
Ir2 C33 1.989(6) . ?
Ir2 C46 1.996(6) . ?
Ir2 N4 2.039(5) . ?
Ir2 N3 2.056(5) . ?
Ir2 Cl2 2.5138(14) . ?
Ir2 Cl1 2.5161(15) . ?
Ir61 C80 1.987(6) . ?
Ir61 C67 1.989(6) . ?
Ir61 N61 2.036(5) . ?
Ir61 N62 2.042(5) . ?
Ir61 Cl61 2.5099(15) . ?
Ir61 Cl62 2.5267(15) . ?
Ir62 C93 1.988(7) . ?
Ir62 C106 2.023(7) . ?
Ir62 N64 2.051(5) . ?
Ir62 N63 2.058(5) . ?
Ir62 Cl62 2.5105(16) . ?
Ir62 Cl61 2.5107(15) . ?
Cl21 C121 1.33(2) . ?
Cl22 C121 1.581(17) . ?
Cl31 C131 1.705(11) . ?
Cl32 C131 1.615(13) . ?
Cl41 C141 1.700(19) . ?
Cl42 C141 1.750(19) . ?
Cl51 C151 1.745(13) . ?
Cl52 C151 1.644(12) . ?
O1 C12 1.194(11) . ?
O2 C13 1.192(10) . ?
O3 C25 1.180(11) . ?
O4 C26 1.170(10) . ?
O5 C38 1.25(2) . ?
O6 C39 1.199(11) . ?
O7 C51 1.206(9) . ?
O8 C52 1.201(10) . ?
O61 C72 1.155(9) . ?
O62 C73 1.246(14) . ?
O63 C85 1.209(11) . ?
O64 C86 1.184(9) . ?
O65 C98 1.244(10) . ?
O66 C99 1.247(9) . ?
O66A C99 1.232(9) . ?
O67 C111 1.236(13) . ?
O68 C112 1.228(11) . ?
N1 C5 1.333(8) . ?
N1 C1 1.382(8) . ?
N2 C18 1.346(8) . ?
N2 C14 1.373(9) . ?
N3 C31 1.315(9) . ?
N3 C27 1.378(8) . ?
N4 C44 1.347(8) . ?
N4 C40 1.372(8) . ?
N61 C65 1.346(8) . ?
N61 C61 1.377(9) . ?
N62 C78 1.336(9) . ?
N62 C74 1.376(8) . ?
N63 C91 1.337(9) . ?
N63 C87 1.375(8) . ?
N64 C105 1.331(9) . ?
N64 C100 1.383(10) . ?
C1 C2 1.400(9) . ?
C1 C6 1.438(9) . ?
C2 C3 1.374(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(9) . ?
C4 C13 1.471(11) . ?
C5 H5 0.9500 . ?
C6 C11 1.394(9) . ?
C6 C7 1.423(9) . ?
C7 C8 1.402(9) . ?
C8 C9 1.395(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(11) . ?
C9 C12 1.488(11) . ?
C10 C11 1.362(11) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.389(10) . ?
C14 C19 1.459(10) . ?
C15 C16 1.362(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.363(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(9) . ?
C17 C26 1.479(11) . ?
C18 H18 0.9500 . ?
C19 C24 1.385(10) . ?
C19 C20 1.412(9) . ?
C20 C21 1.421(9) . ?
C21 C22 1.380(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(11) . ?
C22 C25 1.476(11) . ?
C23 C24 1.371(11) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.393(11) . ?
C27 C32 1.445(11) . ?
C28 C29 1.371(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(9) . ?
C30 C39 1.465(13) . ?
C31 H31 0.9500 . ?
C32 C37 1.391(10) . ?
C32 C33 1.428(11) . ?
C33 C34 1.399(11) . ?
C34 C35 1.391(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.408(16) . ?
C35 C38 1.461(18) . ?
C36 C37 1.354(15) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.394(10) . ?
C40 C45 1.446(10) . ?
C41 C42 1.385(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(9) . ?
C43 C52 1.485(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.408(9) . ?
C45 C50 1.410(10) . ?
C46 C47 1.399(9) . ?
C47 C48 1.388(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(10) . ?
C48 C51 1.482(11) . ?
C49 C50 1.344(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C61 C62 1.385(11) . ?
C61 C66 1.446(10) . ?
C62 C63 1.362(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.358(14) . ?
C63 H63 0.9500 . ?
C64 C65 1.400(10) . ?
C64 C73 1.455(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.400(10) . ?
C66 C71 1.411(10) . ?
C67 C68 1.405(9) . ?
C68 C69 1.398(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(14) . ?
C69 C72 1.420(13) . ?
C70 C71 1.348(13) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.396(10) . ?
C74 C79 1.460(10) . ?
C75 C76 1.365(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.393(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.394(9) . ?
C77 C86 1.476(11) . ?
C78 H78 0.9500 . ?
C79 C84 1.398(10) . ?
C79 C80 1.416(9) . ?
C80 C81 1.397(9) . ?
C81 C82 1.393(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.381(11) . ?
C82 C85 1.473(12) . ?
C83 C84 1.379(11) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.398(11) . ?
C87 C92 1.434(11) . ?
C88 C89 1.349(12) . ?
C88 H88 0.9500 . ?
C89 C90 1.397(11) . ?
C89 H89 0.9500 . ?
C90 C91 1.388(10) . ?
C90 C99 1.487(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.412(10) . ?
C92 C97 1.412(10) . ?
C93 C94 1.417(10) . ?
C94 C95 1.409(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.392(12) . ?
C95 C98 1.444(12) . ?
C96 C97 1.348(12) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 H99A 0.9500 . ?
C99 H99B 0.9500 . ?
C100 C101 1.404(11) . ?
C100 C104 1.426(11) . ?
C101 C102 1.373(13) . ?
C101 H101 0.9500 . ?
C102 C103 1.367(13) . ?
C102 H102 0.9500 . ?
C103 C105 1.406(11) . ?
C103 C112 1.495(13) . ?
C104 C110 1.400(11) . ?
C104 C106 1.415(10) . ?
C105 H105 0.9500 . ?
C106 C107 1.361(10) . ?
C107 C108 1.422(11) . ?
C107 H107 0.9500 . ?
C108 C109 1.370(12) . ?
C108 C111 1.476(8) . ?
C109 C110 1.381(12) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C151 H15A 0.9900 . ?
C151 H15B 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
C20 Ir1 C7 89.7(2) . . ?
C20 Ir1 N2 80.5(2) . . ?
C7 Ir1 N2 93.1(2) . . ?
C20 Ir1 N1 92.6(2) . . ?
C7 Ir1 N1 80.7(2) . . ?
N2 Ir1 N1 170.8(2) . . ?
C20 Ir1 Cl1 170.95(19) . . ?
C7 Ir1 Cl1 96.49(18) . . ?
N2 Ir1 Cl1 92.51(16) . . ?
N1 Ir1 Cl1 94.93(14) . . ?
C20 Ir1 Cl2 92.85(18) . . ?
C7 Ir1 Cl2 173.20(19) . . ?
N2 Ir1 Cl2 93.49(14) . . ?
N1 Ir1 Cl2 92.90(15) . . ?
Cl1 Ir1 Cl2 81.74(5) . . ?
C33 Ir2 C46 88.6(2) . . ?
C33 Ir2 N4 93.5(3) . . ?
C46 Ir2 N4 80.5(2) . . ?
C33 Ir2 N3 81.8(3) . . ?
C46 Ir2 N3 94.4(2) . . ?
N4 Ir2 N3 173.2(2) . . ?
C33 Ir2 Cl2 172.4(2) . . ?
C46 Ir2 Cl2 96.69(17) . . ?
N4 Ir2 Cl2 92.85(14) . . ?
N3 Ir2 Cl2 92.22(16) . . ?
C33 Ir2 Cl1 93.66(19) . . ?
C46 Ir2 Cl1 174.40(19) . . ?
N4 Ir2 Cl1 94.19(15) . . ?
N3 Ir2 Cl1 90.98(14) . . ?
Cl2 Ir2 Cl1 81.62(5) . . ?
C80 Ir61 C67 91.0(3) . . ?
C80 Ir61 N61 94.2(2) . . ?
C67 Ir61 N61 80.4(2) . . ?
C80 Ir61 N62 80.8(2) . . ?
C67 Ir61 N62 93.2(2) . . ?
N61 Ir61 N62 171.9(2) . . ?
C80 Ir61 Cl61 170.11(19) . . ?
C67 Ir61 Cl61 96.35(19) . . ?
N61 Ir61 Cl61 93.61(16) . . ?
N62 Ir61 Cl61 92.05(16) . . ?
C80 Ir61 Cl62 91.68(17) . . ?
C67 Ir61 Cl62 173.1(2) . . ?
N61 Ir61 Cl62 93.02(15) . . ?
N62 Ir61 Cl62 93.56(15) . . ?
Cl61 Ir61 Cl62 81.83(5) . . ?
C93 Ir62 C106 92.3(3) . . ?
C93 Ir62 N64 93.7(3) . . ?
C106 Ir62 N64 80.5(3) . . ?
C93 Ir62 N63 79.9(3) . . ?
C106 Ir62 N63 97.0(3) . . ?
N64 Ir62 N63 173.1(2) . . ?
C93 Ir62 Cl62 95.4(2) . . ?
C106 Ir62 Cl62 170.4(2) . . ?
N64 Ir62 Cl62 93.25(18) . . ?
N63 Ir62 Cl62 90.07(16) . . ?
C93 Ir62 Cl61 172.4(2) . . ?
C106 Ir62 Cl61 90.89(19) . . ?
N64 Ir62 Cl61 93.60(15) . . ?
N63 Ir62 Cl61 92.86(16) . . ?
Cl62 Ir62 Cl61 82.13(5) . . ?
Ir1 Cl1 Ir2 98.29(5) . . ?
Ir1 Cl2 Ir2 98.34(5) . . ?
Ir61 Cl61 Ir62 97.92(5) . . ?
Ir62 Cl62 Ir61 97.48(5) . . ?
C5 N1 C1 119.7(5) . . ?
C5 N1 Ir1 125.2(4) . . ?
C1 N1 Ir1 114.8(4) . . ?
C18 N2 C14 118.5(6) . . ?
C18 N2 Ir1 125.9(4) . . ?
C14 N2 Ir1 115.4(4) . . ?
C31 N3 C27 120.2(6) . . ?
C31 N3 Ir2 125.9(4) . . ?
C27 N3 Ir2 113.9(5) . . ?
C44 N4 C40 118.8(5) . . ?
C44 N4 Ir2 125.6(4) . . ?
C40 N4 Ir2 115.4(4) . . ?
C65 N61 C61 118.6(6) . . ?
C65 N61 Ir61 125.9(5) . . ?
C61 N61 Ir61 115.5(4) . . ?
C78 N62 C74 119.1(5) . . ?
C78 N62 Ir61 125.0(4) . . ?
C74 N62 Ir61 115.6(4) . . ?
C91 N63 C87 118.2(6) . . ?
C91 N63 Ir62 126.5(4) . . ?
C87 N63 Ir62 115.3(5) . . ?
C105 N64 C100 119.5(6) . . ?
C105 N64 Ir62 125.4(5) . . ?
C100 N64 Ir62 115.0(5) . . ?
N1 C1 C2 119.6(6) . . ?
N1 C1 C6 114.6(5) . . ?
C2 C1 C6 125.8(6) . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.5(7) . . ?
C3 C4 C13 122.0(6) . . ?
C5 C4 C13 119.6(7) . . ?
N1 C5 C4 122.3(6) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C11 C6 C7 121.2(6) . . ?
C11 C6 C1 123.4(6) . . ?
C7 C6 C1 115.4(6) . . ?
C8 C7 C6 117.3(6) . . ?
C8 C7 Ir1 128.4(5) . . ?
C6 C7 Ir1 114.3(5) . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 121.8(7) . . ?
C10 C9 C12 118.5(7) . . ?
C8 C9 C12 119.7(7) . . ?
C11 C10 C9 119.4(7) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C6 120.5(7) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
O1 C12 C9 125.2(9) . . ?
O1 C12 H12 117.4 . . ?
C9 C12 H12 117.4 . . ?
O2 C13 C4 125.8(7) . . ?
O2 C13 H13 117.1 . . ?
C4 C13 H13 117.1 . . ?
N2 C14 C15 120.3(7) . . ?
N2 C14 C19 113.9(6) . . ?
C15 C14 C19 125.7(7) . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.7(7) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 119.0(7) . . ?
C16 C17 C26 121.7(7) . . ?
C18 C17 C26 119.3(7) . . ?
N2 C18 C17 122.0(7) . . ?
N2 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C24 C19 C20 122.4(6) . . ?
C24 C19 C14 123.0(6) . . ?
C20 C19 C14 114.6(6) . . ?
C19 C20 C21 116.0(6) . . ?
C19 C20 Ir1 115.6(5) . . ?
C21 C20 Ir1 128.4(5) . . ?
C22 C21 C20 120.8(7) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.4(7) . . ?
C21 C22 C25 119.9(7) . . ?
C23 C22 C25 118.7(7) . . ?
C24 C23 C22 118.9(7) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C19 120.5(7) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
O3 C25 C22 127.1(8) . . ?
O3 C25 H25 116.4 . . ?
C22 C25 H25 116.4 . . ?
O4 C26 C17 125.7(7) . . ?
O4 C26 H26 117.2 . . ?
C17 C26 H26 117.2 . . ?
N3 C27 C28 118.5(8) . . ?
N3 C27 C32 114.6(6) . . ?
C28 C27 C32 126.8(7) . . ?
C29 C28 C27 121.0(8) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.7(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 117.0(8) . . ?
C29 C30 C39 122.1(7) . . ?
C31 C30 C39 120.9(7) . . ?
N3 C31 C30 123.5(7) . . ?
N3 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C37 C32 C33 120.4(9) . . ?
C37 C32 C27 123.4(8) . . ?
C33 C32 C27 116.2(6) . . ?
C34 C33 C32 117.9(7) . . ?
C34 C33 Ir2 128.9(6) . . ?
C32 C33 Ir2 113.2(5) . . ?
C35 C34 C33 120.2(9) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.7(10) . . ?
C34 C35 C38 118.9(13) . . ?
C36 C35 C38 120.3(12) . . ?
C37 C36 C35 119.6(8) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C32 121.1(10) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?
O5 C38 C35 125.5(15) . . ?
O5 C38 H38 117.2 . . ?
C35 C38 H38 117.2 . . ?
O6 C39 C30 124.7(7) . . ?
O6 C39 H39 117.7 . . ?
C30 C39 H39 117.7 . . ?
N4 C40 C41 120.1(7) . . ?
N4 C40 C45 113.9(6) . . ?
C41 C40 C45 125.9(7) . . ?
C42 C41 C40 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 119.5(7) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 118.6(7) . . ?
C42 C43 C52 121.8(7) . . ?
C44 C43 C52 119.5(7) . . ?
N4 C44 C43 122.8(6) . . ?
N4 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C46 C45 C50 120.7(7) . . ?
C46 C45 C40 115.5(6) . . ?
C50 C45 C40 123.9(6) . . ?
C47 C46 C45 117.5(6) . . ?
C47 C46 Ir2 127.9(5) . . ?
C45 C46 Ir2 114.6(5) . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 120.8(7) . . ?
C47 C48 C51 118.2(7) . . ?
C49 C48 C51 121.0(7) . . ?
C50 C49 C48 119.8(6) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C45 120.7(7) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
O7 C51 C48 124.7(8) . . ?
O7 C51 H51 117.7 . . ?
C48 C51 H51 117.7 . . ?
O8 C52 C43 122.2(9) . . ?
O8 C52 H52 118.9 . . ?
C43 C52 H52 118.9 . . ?
N61 C61 C62 121.1(7) . . ?
N61 C61 C66 113.5(6) . . ?
C62 C61 C66 125.3(7) . . ?
C63 C62 C61 119.4(9) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C64 C63 C62 120.2(9) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 119.6(8) . . ?
C63 C64 C73 119.3(9) . . ?
C65 C64 C73 121.1(9) . . ?
N61 C65 C64 121.0(7) . . ?
N61 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C67 C66 C71 121.7(7) . . ?
C67 C66 C61 115.5(6) . . ?
C71 C66 C61 122.9(7) . . ?
C66 C67 C68 116.6(6) . . ?
C66 C67 Ir61 115.1(5) . . ?
C68 C67 Ir61 128.3(6) . . ?
C69 C68 C67 120.4(8) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C70 C69 C68 121.3(8) . . ?
C70 C69 C72 116.2(9) . . ?
C68 C69 C72 122.5(10) . . ?
C71 C70 C69 119.5(8) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C70 C71 C66 120.3(9) . . ?
C70 C71 H71 119.8 . . ?
C66 C71 H71 119.8 . . ?
O61 C72 C69 123.1(11) . . ?
O61 C72 H72 118.4 . . ?
C69 C72 H72 118.4 . . ?
O62 C73 C64 118.0(11) . . ?
O62 C73 H73 121.0 . . ?
C64 C73 H73 121.0 . . ?
N62 C74 C75 120.2(6) . . ?
N62 C74 C79 113.3(5) . . ?
C75 C74 C79 126.5(6) . . ?
C76 C75 C74 120.0(7) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 119.9(7) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 C78 118.0(7) . . ?
C76 C77 C86 121.8(7) . . ?
C78 C77 C86 120.2(7) . . ?
N62 C78 C77 122.7(6) . . ?
N62 C78 H78 118.7 . . ?
C77 C78 H78 118.7 . . ?
C84 C79 C80 122.2(7) . . ?
C84 C79 C74 122.3(6) . . ?
C80 C79 C74 115.3(6) . . ?
C81 C80 C79 116.4(6) . . ?
C81 C80 Ir61 129.1(5) . . ?
C79 C80 Ir61 114.5(5) . . ?
C82 C81 C80 121.4(6) . . ?
C82 C81 H81 119.3 . . ?
C80 C81 H81 119.3 . . ?
C83 C82 C81 120.9(7) . . ?
C83 C82 C85 118.8(7) . . ?
C81 C82 C85 120.3(7) . . ?
C84 C83 C82 119.9(7) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C79 119.3(7) . . ?
C83 C84 H84 120.4 . . ?
C79 C84 H84 120.4 . . ?
O63 C85 C82 123.6(9) . . ?
O63 C85 H85 118.2 . . ?
C82 C85 H85 118.2 . . ?
O64 C86 C77 124.7(7) . . ?
O64 C86 H86 117.7 . . ?
C77 C86 H86 117.7 . . ?
N63 C87 C88 120.3(7) . . ?
N63 C87 C92 113.7(6) . . ?
C88 C87 C92 125.9(7) . . ?
C89 C88 C87 121.0(8) . . ?
C89 C88 H88 119.5 . . ?
C87 C88 H88 119.5 . . ?
C88 C89 C90 118.9(7) . . ?
C88 C89 H89 120.5 . . ?
C90 C89 H89 120.5 . . ?
C91 C90 C89 118.5(7) . . ?
C91 C90 C99 120.2(7) . . ?
C89 C90 C99 121.1(7) . . ?
N63 C91 C90 123.0(7) . . ?
N63 C91 H91 118.5 . . ?
C90 C91 H91 118.5 . . ?
C93 C92 C97 122.2(7) . . ?
C93 C92 C87 115.6(6) . . ?
C97 C92 C87 122.2(7) . . ?
C92 C93 C94 115.9(6) . . ?
C92 C93 Ir62 115.2(5) . . ?
C94 C93 Ir62 128.9(6) . . ?
C95 C94 C93 120.7(8) . . ?
C95 C94 H94 119.6 . . ?
C93 C94 H94 119.6 . . ?
C96 C95 C94 121.0(8) . . ?
C96 C95 C98 120.2(8) . . ?
C94 C95 C98 118.9(8) . . ?
C97 C96 C95 119.6(8) . . ?
C97 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
C96 C97 C92 120.5(8) . . ?
C96 C97 H97 119.7 . . ?
C92 C97 H97 119.7 . . ?
O65 C98 C95 121.2(10) . . ?
O65 C98 H98 119.4 . . ?
C95 C98 H98 119.4 . . ?
O66A C99 C90 114.6(10) . . ?
O66 C99 C90 120.7(9) . . ?
O66 C99 H99A 119.6 . . ?
C90 C99 H99A 119.6 . . ?
O66A C99 H99B 122.7 . . ?
C90 C99 H99B 122.7 . . ?
N64 C100 C101 119.4(7) . . ?
N64 C100 C104 114.3(6) . . ?
C101 C100 C104 126.3(8) . . ?
C102 C101 C100 120.7(9) . . ?
C102 C101 H101 119.6 . . ?
C100 C101 H101 119.6 . . ?
C103 C102 C101 118.8(8) . . ?
C103 C102 H102 120.6 . . ?
C101 C102 H102 120.6 . . ?
C102 C103 C105 119.9(8) . . ?
C102 C103 C112 122.3(8) . . ?
C105 C103 C112 117.8(9) . . ?
C110 C104 C106 120.1(7) . . ?
C110 C104 C100 123.1(7) . . ?
C106 C104 C100 116.7(7) . . ?
N64 C105 C103 121.6(8) . . ?
N64 C105 H105 119.2 . . ?
C103 C105 H105 119.2 . . ?
C107 C106 C104 118.6(7) . . ?
C107 C106 Ir62 127.9(6) . . ?
C104 C106 Ir62 113.3(5) . . ?
C106 C107 C108 120.8(7) . . ?
C106 C107 H107 119.6 . . ?
C108 C107 H107 119.6 . . ?
C109 C108 C107 120.4(7) . . ?
C109 C108 C111 115.1(9) . . ?
C107 C108 C111 124.5(9) . . ?
C108 C109 C110 119.6(8) . . ?
C108 C109 H109 120.2 . . ?
C110 C109 H109 120.2 . . ?
C109 C110 C104 120.5(8) . . ?
C109 C110 H110 119.8 . . ?
C104 C110 H110 119.8 . . ?
O67 C111 C108 118.9(11) . . ?
O67 C111 H111 120.6 . . ?
C108 C111 H111 120.6 . . ?
O68 C112 C103 121.1(12) . . ?
O68 C112 H112 119.4 . . ?
C103 C112 H112 119.4 . . ?
Cl21 C121 Cl22 137(2) . . ?
Cl21 C121 H12A 102.9 . . ?
Cl22 C121 H12A 102.9 . . ?
Cl21 C121 H12B 102.9 . . ?
Cl22 C121 H12B 102.9 . . ?
H12A C121 H12B 105.1 . . ?
Cl32 C131 Cl31 116.7(7) . . ?
Cl32 C131 H13A 108.1 . . ?
Cl31 C131 H13A 108.1 . . ?
Cl32 C131 H13B 108.1 . . ?
Cl31 C131 H13B 108.1 . . ?
H13A C131 H13B 107.3 . . ?
Cl41 C141 Cl42 114.2(9) . . ?
Cl41 C141 H14A 108.7 . . ?
Cl42 C141 H14A 108.7 . . ?
Cl41 C141 H14B 108.7 . . ?
Cl42 C141 H14B 108.7 . . ?
H14A C141 H14B 107.6 . . ?
Cl52 C151 Cl51 116.0(8) . . ?
Cl52 C151 H15A 108.3 . . ?
Cl51 C151 H15A 108.3 . . ?
Cl52 C151 H15B 108.3 . . ?
Cl51 C151 H15B 108.3 . . ?
H15A C151 H15B 107.4 . . ?

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
C5 N1 C1 C2 -1.5(9) . . . . ?
Ir1 N1 C1 C2 -175.7(5) . . . . ?
C5 N1 C1 C6 176.2(5) . . . . ?
Ir1 N1 C1 C6 2.0(7) . . . . ?
N1 C1 C2 C3 -0.5(11) . . . . ?
C6 C1 C2 C3 -177.9(7) . . . . ?
C1 C2 C3 C4 2.2(12) . . . . ?
C2 C3 C4 C5 -1.9(11) . . . . ?
C2 C3 C4 C13 178.3(7) . . . . ?
C1 N1 C5 C4 1.8(9) . . . . ?
Ir1 N1 C5 C4 175.3(5) . . . . ?
C3 C4 C5 N1 -0.1(10) . . . . ?
C13 C4 C5 N1 179.7(6) . . . . ?
N1 C1 C6 C11 -178.9(6) . . . . ?
C2 C1 C6 C11 -1.5(11) . . . . ?
N1 C1 C6 C7 1.0(8) . . . . ?
C2 C1 C6 C7 178.4(7) . . . . ?
C11 C6 C7 C8 -1.8(9) . . . . ?
C1 C6 C7 C8 178.3(6) . . . . ?
C11 C6 C7 Ir1 176.4(5) . . . . ?
C1 C6 C7 Ir1 -3.5(7) . . . . ?
C6 C7 C8 C9 2.6(10) . . . . ?
Ir1 C7 C8 C9 -175.3(5) . . . . ?
C7 C8 C9 C10 -1.9(11) . . . . ?
C7 C8 C9 C12 176.1(7) . . . . ?
C8 C9 C10 C11 0.3(11) . . . . ?
C12 C9 C10 C11 -177.8(7) . . . . ?
C9 C10 C11 C6 0.5(11) . . . . ?
C7 C6 C11 C10 0.2(11) . . . . ?
C1 C6 C11 C10 -179.9(7) . . . . ?
C10 C9 C12 O1 -173.0(9) . . . . ?
C8 C9 C12 O1 8.8(14) . . . . ?
C3 C4 C13 O2 -179.4(8) . . . . ?
C5 C4 C13 O2 0.9(13) . . . . ?
C18 N2 C14 C15 0.4(10) . . . . ?
Ir1 N2 C14 C15 -174.5(6) . . . . ?
C18 N2 C14 C19 176.5(6) . . . . ?
Ir1 N2 C14 C19 1.6(7) . . . . ?
N2 C14 C15 C16 -0.1(12) . . . . ?
C19 C14 C15 C16 -175.8(7) . . . . ?
C14 C15 C16 C17 -0.1(13) . . . . ?
C15 C16 C17 C18 0.0(12) . . . . ?
C15 C16 C17 C26 178.3(8) . . . . ?
C14 N2 C18 C17 -0.4(9) . . . . ?
Ir1 N2 C18 C17 173.9(5) . . . . ?
C16 C17 C18 N2 0.3(11) . . . . ?
C26 C17 C18 N2 -178.0(6) . . . . ?
N2 C14 C19 C24 178.1(6) . . . . ?
C15 C14 C19 C24 -6.0(11) . . . . ?
N2 C14 C19 C20 -2.8(8) . . . . ?
C15 C14 C19 C20 173.1(7) . . . . ?
C24 C19 C20 C21 1.7(10) . . . . ?
C14 C19 C20 C21 -177.4(6) . . . . ?
C24 C19 C20 Ir1 -178.1(5) . . . . ?
C14 C19 C20 Ir1 2.8(7) . . . . ?
C19 C20 C21 C22 -1.4(10) . . . . ?
Ir1 C20 C21 C22 178.4(6) . . . . ?
C20 C21 C22 C23 0.5(12) . . . . ?
C20 C21 C22 C25 177.5(8) . . . . ?
C21 C22 C23 C24 0.3(12) . . . . ?
C25 C22 C23 C24 -176.8(9) . . . . ?
C22 C23 C24 C19 -0.1(12) . . . . ?
C20 C19 C24 C23 -0.9(11) . . . . ?
C14 C19 C24 C23 178.0(7) . . . . ?
C21 C22 C25 O3 -0.1(18) . . . . ?
C23 C22 C25 O3 177.0(12) . . . . ?
C16 C17 C26 O4 178.1(9) . . . . ?
C18 C17 C26 O4 -3.7(13) . . . . ?
C31 N3 C27 C28 -1.5(10) . . . . ?
Ir2 N3 C27 C28 -179.8(6) . . . . ?
C31 N3 C27 C32 175.7(6) . . . . ?
Ir2 N3 C27 C32 -2.6(7) . . . . ?
N3 C27 C28 C29 1.4(12) . . . . ?
C32 C27 C28 C29 -175.4(8) . . . . ?
C27 C28 C29 C30 -0.6(13) . . . . ?
C28 C29 C30 C31 -0.1(12) . . . . ?
C28 C29 C30 C39 179.7(8) . . . . ?
C27 N3 C31 C30 0.9(10) . . . . ?
Ir2 N3 C31 C30 178.9(5) . . . . ?
C29 C30 C31 N3 0.0(11) . . . . ?
C39 C30 C31 N3 -179.8(7) . . . . ?
N3 C27 C32 C37 -179.4(7) . . . . ?
C28 C27 C32 C37 -2.4(12) . . . . ?
N3 C27 C32 C33 -1.2(9) . . . . ?
C28 C27 C32 C33 175.7(7) . . . . ?
C37 C32 C33 C34 3.4(10) . . . . ?
C27 C32 C33 C34 -174.8(6) . . . . ?
C37 C32 C33 Ir2 -177.3(6) . . . . ?
C27 C32 C33 Ir2 4.5(8) . . . . ?
C32 C33 C34 C35 -1.6(11) . . . . ?
Ir2 C33 C34 C35 179.2(6) . . . . ?
C33 C34 C35 C36 -0.6(13) . . . . ?
C33 C34 C35 C38 -179.2(9) . . . . ?
C34 C35 C36 C37 1.0(14) . . . . ?
C38 C35 C36 C37 179.7(10) . . . . ?
C35 C36 C37 C32 0.8(14) . . . . ?
C33 C32 C37 C36 -3.0(12) . . . . ?
C27 C32 C37 C36 175.1(8) . . . . ?
C34 C35 C38 O5 -2(2) . . . . ?
C36 C35 C38 O5 179.7(16) . . . . ?
C29 C30 C39 O6 177.1(9) . . . . ?
C31 C30 C39 O6 -3.1(13) . . . . ?
C44 N4 C40 C41 0.7(10) . . . . ?
Ir2 N4 C40 C41 -175.5(6) . . . . ?
C44 N4 C40 C45 179.2(6) . . . . ?
Ir2 N4 C40 C45 3.0(7) . . . . ?
N4 C40 C41 C42 0.1(12) . . . . ?
C45 C40 C41 C42 -178.2(8) . . . . ?
C40 C41 C42 C43 -2.2(13) . . . . ?
C41 C42 C43 C44 3.5(12) . . . . ?
C41 C42 C43 C52 -174.8(8) . . . . ?
C40 N4 C44 C43 0.7(9) . . . . ?
Ir2 N4 C44 C43 176.4(5) . . . . ?
C42 C43 C44 N4 -2.8(11) . . . . ?
C52 C43 C44 N4 175.5(6) . . . . ?
N4 C40 C45 C46 -1.4(9) . . . . ?
C41 C40 C45 C46 177.0(7) . . . . ?
N4 C40 C45 C50 177.8(6) . . . . ?
C41 C40 C45 C50 -3.8(12) . . . . ?
C50 C45 C46 C47 0.7(9) . . . . ?
C40 C45 C46 C47 180.0(6) . . . . ?
C50 C45 C46 Ir2 179.8(5) . . . . ?
C40 C45 C46 Ir2 -0.9(7) . . . . ?
C45 C46 C47 C48 -0.5(9) . . . . ?
Ir2 C46 C47 C48 -179.4(5) . . . . ?
C46 C47 C48 C49 -0.1(10) . . . . ?
C46 C47 C48 C51 -178.2(6) . . . . ?
C47 C48 C49 C50 0.3(11) . . . . ?
C51 C48 C49 C50 178.4(7) . . . . ?
C48 C49 C50 C45 -0.1(12) . . . . ?
C46 C45 C50 C49 -0.5(11) . . . . ?
C40 C45 C50 C49 -179.6(7) . . . . ?
C47 C48 C51 O7 -178.0(8) . . . . ?
C49 C48 C51 O7 3.9(13) . . . . ?
C42 C43 C52 O8 5.9(13) . . . . ?
C44 C43 C52 O8 -172.4(9) . . . . ?
C65 N61 C61 C62 -2.3(11) . . . . ?
Ir61 N61 C61 C62 175.6(7) . . . . ?
C65 N61 C61 C66 179.4(6) . . . . ?
Ir61 N61 C61 C66 -2.7(8) . . . . ?
N61 C61 C62 C63 0.3(15) . . . . ?
C66 C61 C62 C63 178.4(10) . . . . ?
C61 C62 C63 C64 0.4(18) . . . . ?
C62 C63 C64 C65 0.9(18) . . . . ?
C62 C63 C64 C73 179.7(12) . . . . ?
C61 N61 C65 C64 3.6(11) . . . . ?
Ir61 N61 C65 C64 -174.0(6) . . . . ?
C63 C64 C65 N61 -2.9(14) . . . . ?
C73 C64 C65 N61 178.3(10) . . . . ?
N61 C61 C66 C67 3.1(10) . . . . ?
C62 C61 C66 C67 -175.1(8) . . . . ?
N61 C61 C66 C71 -176.9(7) . . . . ?
C62 C61 C66 C71 4.9(13) . . . . ?
C71 C66 C67 C68 -1.9(10) . . . . ?
C61 C66 C67 C68 178.1(6) . . . . ?
C71 C66 C67 Ir61 178.0(6) . . . . ?
C61 C66 C67 Ir61 -2.0(8) . . . . ?
C66 C67 C68 C69 1.6(10) . . . . ?
Ir61 C67 C68 C69 -178.3(6) . . . . ?
C67 C68 C69 C70 0.5(12) . . . . ?
C67 C68 C69 C72 -179.0(8) . . . . ?
C68 C69 C70 C71 -2.4(14) . . . . ?
C72 C69 C70 C71 177.1(9) . . . . ?
C69 C70 C71 C66 2.1(13) . . . . ?
C67 C66 C71 C70 0.1(12) . . . . ?
C61 C66 C71 C70 -179.9(8) . . . . ?
C70 C69 C72 O61 -171.5(13) . . . . ?
C68 C69 C72 O61 8.0(19) . . . . ?
C63 C64 C73 O62 -166.1(12) . . . . ?
C65 C64 C73 O62 12.7(19) . . . . ?
C78 N62 C74 C75 3.8(10) . . . . ?
Ir61 N62 C74 C75 177.4(6) . . . . ?
C78 N62 C74 C79 -174.6(6) . . . . ?
Ir61 N62 C74 C79 -1.0(7) . . . . ?
N62 C74 C75 C76 -3.4(12) . . . . ?
C79 C74 C75 C76 174.8(7) . . . . ?
C74 C75 C76 C77 1.0(12) . . . . ?
C75 C76 C77 C78 0.9(11) . . . . ?
C75 C76 C77 C86 179.5(8) . . . . ?
C74 N62 C78 C77 -1.9(10) . . . . ?
Ir61 N62 C78 C77 -174.8(5) . . . . ?
C76 C77 C78 N62 -0.5(11) . . . . ?
C86 C77 C78 N62 -179.1(7) . . . . ?
N62 C74 C79 C84 -178.3(6) . . . . ?
C75 C74 C79 C84 3.4(11) . . . . ?
N62 C74 C79 C80 5.4(8) . . . . ?
C75 C74 C79 C80 -172.9(7) . . . . ?
C84 C79 C80 C81 -1.3(9) . . . . ?
C74 C79 C80 C81 175.1(6) . . . . ?
C84 C79 C80 Ir61 176.4(5) . . . . ?
C74 C79 C80 Ir61 -7.3(7) . . . . ?
C79 C80 C81 C82 1.1(9) . . . . ?
Ir61 C80 C81 C82 -176.1(5) . . . . ?
C80 C81 C82 C83 -0.1(10) . . . . ?
C80 C81 C82 C85 178.2(7) . . . . ?
C81 C82 C83 C84 -0.8(11) . . . . ?
C85 C82 C83 C84 -179.1(7) . . . . ?
C82 C83 C84 C79 0.6(11) . . . . ?
C80 C79 C84 C83 0.4(11) . . . . ?
C74 C79 C84 C83 -175.6(7) . . . . ?
C83 C82 C85 O63 -179.3(10) . . . . ?
C81 C82 C85 O63 2.3(14) . . . . ?
C76 C77 C86 O64 -178.1(8) . . . . ?
C78 C77 C86 O64 0.5(13) . . . . ?
C91 N63 C87 C88 1.2(10) . . . . ?
Ir62 N63 C87 C88 -176.2(6) . . . . ?
C91 N63 C87 C92 -177.0(6) . . . . ?
Ir62 N63 C87 C92 5.6(8) . . . . ?
N63 C87 C88 C89 0.3(13) . . . . ?
C92 C87 C88 C89 178.2(8) . . . . ?
C87 C88 C89 C90 -1.7(14) . . . . ?
C88 C89 C90 C91 1.7(13) . . . . ?
C88 C89 C90 C99 176.2(9) . . . . ?
C87 N63 C91 C90 -1.2(11) . . . . ?
Ir62 N63 C91 C90 175.8(6) . . . . ?
C89 C90 C91 N63 -0.2(13) . . . . ?
C99 C90 C91 N63 -174.7(8) . . . . ?
N63 C87 C92 C93 -4.1(9) . . . . ?
C88 C87 C92 C93 177.8(7) . . . . ?
N63 C87 C92 C97 174.4(7) . . . . ?
C88 C87 C92 C97 -3.6(12) . . . . ?
C97 C92 C93 C94 1.3(11) . . . . ?
C87 C92 C93 C94 179.8(7) . . . . ?
C97 C92 C93 Ir62 -177.9(6) . . . . ?
C87 C92 C93 Ir62 0.6(8) . . . . ?
C92 C93 C94 C95 -0.9(11) . . . . ?
Ir62 C93 C94 C95 178.1(6) . . . . ?
C93 C94 C95 C96 -0.4(12) . . . . ?
C93 C94 C95 C98 179.9(7) . . . . ?
C94 C95 C96 C97 1.6(12) . . . . ?
C98 C95 C96 C97 -178.7(8) . . . . ?
C95 C96 C97 C92 -1.3(12) . . . . ?
C93 C92 C97 C96 -0.2(12) . . . . ?
C87 C92 C97 C96 -178.7(7) . . . . ?
C96 C95 C98 O65 -7.0(14) . . . . ?
C94 C95 C98 O65 172.7(9) . . . . ?
C91 C90 C99 O66A 165.7(11) . . . . ?
C89 C90 C99 O66A -8.7(15) . . . . ?
C91 C90 C99 O66 -3.3(17) . . . . ?
C89 C90 C99 O66 -177.7(13) . . . . ?
C105 N64 C100 C101 2.2(10) . . . . ?
Ir62 N64 C100 C101 179.2(5) . . . . ?
C105 N64 C100 C104 -176.2(6) . . . . ?
Ir62 N64 C100 C104 0.8(8) . . . . ?
N64 C100 C101 C102 -2.6(12) . . . . ?
C104 C100 C101 C102 175.6(8) . . . . ?
C100 C101 C102 C103 0.7(13) . . . . ?
C101 C102 C103 C105 1.5(13) . . . . ?
C101 C102 C103 C112 -179.9(9) . . . . ?
N64 C100 C104 C110 -178.9(7) . . . . ?
C101 C100 C104 C110 2.9(12) . . . . ?
N64 C100 C104 C106 2.1(9) . . . . ?
C101 C100 C104 C106 -176.2(7) . . . . ?
C100 N64 C105 C103 0.0(10) . . . . ?
Ir62 N64 C105 C103 -176.7(6) . . . . ?
C102 C103 C105 N64 -1.9(12) . . . . ?
C112 C103 C105 N64 179.5(8) . . . . ?
C110 C104 C106 C107 0.8(10) . . . . ?
C100 C104 C106 C107 179.8(6) . . . . ?
C110 C104 C106 Ir62 176.9(5) . . . . ?
C100 C104 C106 Ir62 -4.0(8) . . . . ?
C104 C106 C107 C108 0.5(10) . . . . ?
Ir62 C106 C107 C108 -175.0(5) . . . . ?
C106 C107 C108 C109 -1.5(12) . . . . ?
C106 C107 C108 C111 177.7(8) . . . . ?
C107 C108 C109 C110 1.2(12) . . . . ?
C111 C108 C109 C110 -178.1(8) . . . . ?
C108 C109 C110 C104 0.1(12) . . . . ?
C106 C104 C110 C109 -1.1(11) . . . . ?
C100 C104 C110 C109 179.9(7) . . . . ?
C109 C108 C111 O67 161.8(11) . . . . ?
C107 C108 C111 O67 -17.4(16) . . . . ?
C102 C103 C112 O68 1.8(16) . . . . ?
C105 C103 C112 O68 -179.5(11) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/diethyl ether'
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1026259'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_audit_creation_date             2014-12-11
_audit_creation_method           'by CrystalStructure 4.1'

_vrf_PLAT602_2b                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: All crystals of this complex showed these large voids, in
which no chemically sensible solvent molecules could be modelled.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H32 Cl2 Ir2 N4 O8'
_chemical_formula_moiety         'C52 H32 Cl2 Ir2 N4 O8'
_chemical_formula_weight         1296.19
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.800(3)
_cell_length_b                   24.431(6)
_cell_length_c                   19.925(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.874(6)
_cell_angle_gamma                90.0000
_cell_volume                     5690(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4146
_cell_measurement_theta_min      19.00
_cell_measurement_theta_max      47.20
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496.00
_exptl_absorpt_coefficient_mu    9.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_T_max  0.905

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            56622
_diffrn_reflns_av_R_equivalents  0.1622
_diffrn_reflns_theta_max         68.320
_diffrn_reflns_theta_min         2.878
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

Despite the large solvent-accessible void-space, the SQUEEZE routine in PLATON
was not used.  At no stage during refinement did the electron-density peaks
give rise to any suggestion of which solvent might be present.  As such, any 
use of SQUEEZE, while it would likely have improved R1 and wR2, would not have
increased understanding of the structure itself.

While the thermal motion of the atoms appears high, this likely arises from the
poor crystal-quality and weak diffraction, arising in turn from the high 
solvent-accessible void space.  The leads to the resulting poor, but
structurally unambiguous solution.
;
_reflns_number_total             10268
_reflns_number_gt                3700
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1941
_refine_ls_R_factor_gt           0.1313
_refine_ls_wR_factor_ref         0.3816
_refine_ls_wR_factor_gt          0.3365
_refine_ls_number_restraints     647
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10268
_refine_ls_number_parameters     613
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.76
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -4.7710 6.5667
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.91634(9) 0.75199(4) 0.35930(6) 0.1369(4) Uani 1 1 d . U . . .
Ir2 Ir 0.67791(9) 0.68898(4) 0.23522(6) 0.1347(4) Uani 1 1 d . U . . .
Cl1 Cl 0.8922(5) 0.7056(2) 0.2448(3) 0.1375(15) Uani 1 1 d . U . . .
Cl2 Cl 0.7054(5) 0.7382(2) 0.3471(4) 0.1474(17) Uani 1 1 d . U . . .
O1 O 0.973(2) 0.9536(9) 0.6103(11) 0.199(8) Uani 1 1 d . U . . .
O2 O 0.8610(19) 0.8689(8) 0.1156(10) 0.181(6) Uani 1 1 d . U . . .
O3 O 1.492(2) 0.6779(13) 0.4216(13) 0.223(9) Uani 1 1 d . U . . .
O4 O 0.809(2) 0.5219(9) 0.5161(13) 0.226(9) Uani 1 1 d D U . . .
O5 O 0.1497(18) 0.5740(9) 0.2893(13) 0.205(8) Uani 1 1 d . U . . .
O6 O 0.9279(17) 0.4616(8) 0.3567(12) 0.197(8) Uani 1 1 d . U . . .
O7 O 0.586(3) 0.6413(12) -0.1164(14) 0.262(13) Uani 1 1 d D U . . .
O8 O 0.585(3) 0.9527(9) 0.1810(16) 0.256(11) Uani 1 1 d . U . . .
N1 N 0.9058(16) 0.8271(8) 0.3188(11) 0.139(4) Uani 1 1 d . U . . .
N2 N 0.9375(19) 0.6805(8) 0.4055(11) 0.148(5) Uani 1 1 d . U . . .
N3 N 0.6982(16) 0.6163(7) 0.2776(10) 0.137(4) Uani 1 1 d . U . . .
N4 N 0.6466(18) 0.7571(7) 0.1855(11) 0.144(5) Uani 1 1 d . U . . .
C1 C 0.912(2) 0.8688(10) 0.3623(13) 0.151(7) Uani 1 1 d . U . . .
C2 C 0.906(3) 0.9234(11) 0.3415(14) 0.166(8) Uani 1 1 d . U . . .
H2 H 0.9124 0.9521 0.3739 0.200 Uiso 1 1 calc R U . . .
C3 C 0.890(2) 0.9351(11) 0.2717(14) 0.161(7) Uani 1 1 d . U . . .
H3 H 0.8808 0.9720 0.2567 0.193 Uiso 1 1 calc R U . . .
C4 C 0.887(2) 0.8937(11) 0.2254(14) 0.151(6) Uani 1 1 d . U . . .
C5 C 0.892(2) 0.8406(11) 0.2535(14) 0.152(6) Uani 1 1 d . U . . .
H5 H 0.8857 0.8111 0.2222 0.182 Uiso 1 1 calc R U . . .
C6 C 0.928(2) 0.8548(9) 0.4336(13) 0.143(6) Uani 1 1 d . U . . .
C7 C 0.9303(19) 0.7942(9) 0.4405(11) 0.130(4) Uani 1 1 d . U . . .
C8 C 0.935(2) 0.7781(11) 0.5103(12) 0.149(7) Uani 1 1 d . U . . .
H8 H 0.9312 0.7399 0.5189 0.178 Uiso 1 1 calc R U . . .
C9 C 0.945(2) 0.8121(10) 0.5658(14) 0.152(7) Uani 1 1 d . U . . .
H9 H 0.9489 0.7974 0.6102 0.182 Uiso 1 1 calc R U . . .
C10 C 0.949(2) 0.8690(11) 0.5556(14) 0.153(6) Uani 1 1 d . U . . .
C11 C 0.935(2) 0.8896(11) 0.4875(14) 0.158(7) Uani 1 1 d . U . . .
H11 H 0.9309 0.9280 0.4799 0.190 Uiso 1 1 calc R U . . .
C12 C 0.959(3) 0.9064(13) 0.6130(15) 0.171(9) Uani 1 1 d . U . . .
H12 H 0.9529 0.8911 0.6563 0.205 Uiso 1 1 calc R U . . .
C13 C 0.866(3) 0.9019(14) 0.1555(17) 0.175(9) Uani 1 1 d . U . . .
H13 H 0.8541 0.9386 0.1401 0.210 Uiso 1 1 calc R U . . .
C14 C 1.050(2) 0.6614(11) 0.4206(14) 0.153(6) Uani 1 1 d . U . . .
C15 C 1.074(3) 0.6109(10) 0.4524(13) 0.159(7) Uani 1 1 d . U . . .
H15 H 1.1495 0.5972 0.4555 0.190 Uiso 1 1 calc R U . . .
C16 C 1.000(3) 0.5824(13) 0.4773(16) 0.176(9) Uani 1 1 d . U . . .
H16 H 1.0223 0.5504 0.5027 0.211 Uiso 1 1 calc R U . . .
C17 C 0.891(3) 0.5972(10) 0.4679(13) 0.155(6) Uani 1 1 d . U . . .
C18 C 0.858(2) 0.6485(10) 0.4309(11) 0.145(6) Uani 1 1 d . U . . .
H18 H 0.7798 0.6595 0.4246 0.174 Uiso 1 1 calc R U . . .
C19 C 1.136(2) 0.7006(11) 0.3951(16) 0.163(7) Uani 1 1 d . U . . .
C20 C 1.076(2) 0.7490(9) 0.3677(12) 0.133(5) Uani 1 1 d . U . . .
C21 C 1.163(2) 0.7849(12) 0.3518(15) 0.162(8) Uani 1 1 d . U . . .
H21 H 1.1373 0.8191 0.3326 0.195 Uiso 1 1 calc R U . . .
C22 C 1.280(3) 0.7762(15) 0.3608(19) 0.195(12) Uani 1 1 d . U . . .
H22 H 1.3287 0.8042 0.3483 0.234 Uiso 1 1 calc R U . . .
C23 C 1.324(3) 0.7314(16) 0.3855(18) 0.185(10) Uani 1 1 d . U . . .
C24 C 1.255(3) 0.6911(13) 0.4038(17) 0.175(8) Uani 1 1 d . U . . .
H24 H 1.2854 0.6575 0.4220 0.211 Uiso 1 1 calc R U . . .
C25 C 1.451(3) 0.7208(19) 0.398(2) 0.199(11) Uani 1 1 d . U . . .
H25 H 1.5012 0.7489 0.3877 0.239 Uiso 1 1 calc R U . . .
C26 C 0.798(3) 0.5680(11) 0.4924(13) 0.172(7) Uani 1 1 d D U . . .
H26 H 0.7256 0.5854 0.4898 0.206 Uiso 1 1 calc R U . . .
C27 C 0.600(2) 0.5882(10) 0.2933(14) 0.150(7) Uani 1 1 d . U . . .
C28 C 0.606(2) 0.5367(10) 0.3249(14) 0.157(7) Uani 1 1 d . U . . .
H28 H 0.5378 0.5200 0.3360 0.188 Uiso 1 1 calc R U . . .
C29 C 0.709(2) 0.5100(11) 0.3400(15) 0.163(8) Uani 1 1 d . U . . .
H29 H 0.7142 0.4759 0.3632 0.195 Uiso 1 1 calc R U . . .
C30 C 0.804(2) 0.5343(10) 0.3203(15) 0.157(7) Uani 1 1 d . U . . .
C31 C 0.797(2) 0.5891(9) 0.2914(12) 0.138(6) Uani 1 1 d . U . . .
H31 H 0.8652 0.6063 0.2818 0.166 Uiso 1 1 calc R U . . .
C32 C 0.497(2) 0.6226(10) 0.2726(13) 0.145(6) Uani 1 1 d . U . . .
C33 C 0.5218(19) 0.6717(9) 0.2401(13) 0.136(5) Uani 1 1 d . U . . .
C34 C 0.4199(19) 0.7013(10) 0.2174(13) 0.142(6) Uani 1 1 d . U . . .
H34 H 0.4276 0.7354 0.1958 0.170 Uiso 1 1 calc R U . . .
C35 C 0.310(2) 0.6840(10) 0.2245(15) 0.152(6) Uani 1 1 d . U . . .
H35 H 0.2463 0.7062 0.2080 0.182 Uiso 1 1 calc R U . . .
C36 C 0.293(2) 0.6346(11) 0.2552(15) 0.157(7) Uani 1 1 d D U . . .
C37 C 0.391(2) 0.6016(11) 0.2796(13) 0.152(6) Uani 1 1 d . U . . .
H37 H 0.3821 0.5668 0.2997 0.183 Uiso 1 1 calc R U . . .
C38 C 0.175(2) 0.6163(14) 0.2625(19) 0.187(10) Uani 1 1 d D U . . .
H38 H 0.1139 0.6397 0.2447 0.225 Uiso 1 1 calc R U . . .
C39 C 0.914(2) 0.5047(11) 0.3314(15) 0.159(7) Uani 1 1 d . U . . .
H39 H 0.9783 0.5220 0.3169 0.191 Uiso 1 1 calc R U . . .
C40 C 0.634(2) 0.7558(9) 0.1147(14) 0.143(6) Uani 1 1 d . U . . .
C41 C 0.604(3) 0.8014(11) 0.0715(17) 0.177(10) Uani 1 1 d . U . . .
H41 H 0.5909 0.7975 0.0236 0.212 Uiso 1 1 calc R U . . .
C42 C 0.595(3) 0.8505(13) 0.1013(18) 0.186(10) Uani 1 1 d . U . . .
H42 H 0.5783 0.8821 0.0739 0.223 Uiso 1 1 calc R U . . .
C43 C 0.609(3) 0.8559(10) 0.1733(16) 0.176(9) Uani 1 1 d D U . . .
C44 C 0.6283(19) 0.8075(9) 0.2162(14) 0.140(5) Uani 1 1 d . U . . .
H44 H 0.6286 0.8100 0.2638 0.167 Uiso 1 1 calc R U . . .
C45 C 0.646(2) 0.6989(10) 0.0871(14) 0.154(7) Uani 1 1 d . U . . .
C46 C 0.6611(19) 0.6578(9) 0.1460(12) 0.132(5) Uani 1 1 d . U . . .
C47 C 0.6655(19) 0.6047(9) 0.1242(13) 0.139(6) Uani 1 1 d . U . . .
H47 H 0.6724 0.5764 0.1571 0.167 Uiso 1 1 calc R U . . .
C48 C 0.660(3) 0.5901(12) 0.0557(14) 0.171(9) Uani 1 1 d . U . . .
H48 H 0.6688 0.5529 0.0434 0.206 Uiso 1 1 calc R U . . .
C49 C 0.643(3) 0.6319(13) 0.0043(13) 0.173(8) Uani 1 1 d D U . . .
C50 C 0.628(3) 0.6855(11) 0.0217(15) 0.165(8) Uani 1 1 d . U . . .
H50 H 0.6069 0.7124 -0.0121 0.198 Uiso 1 1 calc R U . . .
C51 C 0.619(4) 0.6150(14) -0.0677(13) 0.220(14) Uani 1 1 d D U . . .
H51 H 0.6326 0.5774 -0.0761 0.264 Uiso 1 1 calc R U . . .
C52 C 0.598(4) 0.9079(11) 0.2109(19) 0.215(13) Uani 1 1 d D U . . .
H52 H 0.6018 0.9069 0.2588 0.257 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C20 1.87(2) . ?
Ir1 C7 1.91(2) . ?
Ir1 N2 1.97(2) . ?
Ir1 N1 2.002(19) . ?
Ir1 Cl2 2.490(7) . ?
Ir1 Cl1 2.528(6) . ?
Ir2 C33 1.91(2) . ?
Ir2 C46 1.92(2) . ?
Ir2 N4 1.945(19) . ?
Ir2 N3 1.968(18) . ?
Ir2 Cl2 2.515(7) . ?
Ir2 Cl1 2.542(6) . ?
O1 C12 1.17(3) . ?
O2 C13 1.13(3) . ?
O3 C25 1.22(4) . ?
O4 C26 1.222(17) . ?
O5 C38 1.22(3) . ?
O6 C39 1.17(3) . ?
O7 C51 1.184(18) . ?
O8 C52 1.25(3) . ?
N1 C5 1.33(3) . ?
N1 C1 1.33(3) . ?
N2 C18 1.37(3) . ?
N2 C14 1.40(3) . ?
N3 C31 1.34(3) . ?
N3 C27 1.42(3) . ?
N4 C40 1.40(3) . ?
N4 C44 1.41(3) . ?
C1 C2 1.39(3) . ?
C1 C6 1.45(3) . ?
C2 C3 1.41(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.37(3) . ?
C3 H3 0.9500 . ?
C4 C13 1.40(4) . ?
C4 C5 1.41(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.36(3) . ?
C6 C7 1.49(3) . ?
C7 C8 1.44(3) . ?
C8 C9 1.38(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.41(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.43(4) . ?
C10 C12 1.46(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.40(3) . ?
C14 C19 1.54(4) . ?
C15 C16 1.27(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.32(4) . ?
C16 H16 0.9500 . ?
C17 C26 1.45(4) . ?
C17 C18 1.48(3) . ?
C18 H18 0.9500 . ?
C19 C24 1.40(4) . ?
C19 C20 1.45(3) . ?
C20 C21 1.42(3) . ?
C21 C22 1.39(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.28(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.36(4) . ?
C23 C25 1.51(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.40(3) . ?
C27 C32 1.48(3) . ?
C28 C29 1.38(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.37(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.46(3) . ?
C30 C39 1.47(3) . ?
C31 H31 0.9500 . ?
C32 C37 1.39(3) . ?
C32 C33 1.41(3) . ?
C33 C34 1.42(3) . ?
C34 C35 1.39(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.38(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.43(3) . ?
C36 C38 1.494(18) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.42(3) . ?
C40 C45 1.51(3) . ?
C41 C42 1.35(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.43(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.46(3) . ?
C43 C52 1.489(18) . ?
C44 H44 0.9500 . ?
C45 C50 1.33(4) . ?
C45 C46 1.54(3) . ?
C46 C47 1.37(3) . ?
C47 C48 1.40(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.44(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.37(3) . ?
C49 C51 1.483(19) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52 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
C20 Ir1 C7 88.6(10) . . ?
C20 Ir1 N2 82.1(10) . . ?
C7 Ir1 N2 95.3(9) . . ?
C20 Ir1 N1 94.5(9) . . ?
C7 Ir1 N1 80.8(9) . . ?
N2 Ir1 N1 174.9(8) . . ?
C20 Ir1 Cl2 170.0(7) . . ?
C7 Ir1 Cl2 97.2(7) . . ?
N2 Ir1 Cl2 89.2(7) . . ?
N1 Ir1 Cl2 94.5(6) . . ?
C20 Ir1 Cl1 92.9(7) . . ?
C7 Ir1 Cl1 173.8(7) . . ?
N2 Ir1 Cl1 90.9(6) . . ?
N1 Ir1 Cl1 93.1(6) . . ?
Cl2 Ir1 Cl1 82.2(2) . . ?
C33 Ir2 C46 89.0(10) . . ?
C33 Ir2 N4 95.6(9) . . ?
C46 Ir2 N4 83.1(9) . . ?
C33 Ir2 N3 80.8(9) . . ?
C46 Ir2 N3 91.8(8) . . ?
N4 Ir2 N3 173.8(8) . . ?
C33 Ir2 Cl2 93.9(7) . . ?
C46 Ir2 Cl2 174.5(7) . . ?
N4 Ir2 Cl2 92.0(6) . . ?
N3 Ir2 Cl2 93.3(6) . . ?
C33 Ir2 Cl1 172.0(8) . . ?
C46 Ir2 Cl1 96.2(7) . . ?
N4 Ir2 Cl1 91.1(6) . . ?
N3 Ir2 Cl1 92.9(6) . . ?
Cl2 Ir2 Cl1 81.4(2) . . ?
Ir1 Cl1 Ir2 97.3(2) . . ?
Ir1 Cl2 Ir2 99.0(2) . . ?
C5 N1 C1 116(2) . . ?
C5 N1 Ir1 127.9(17) . . ?
C1 N1 Ir1 116.3(17) . . ?
C18 N2 C14 114(2) . . ?
C18 N2 Ir1 128.8(19) . . ?
C14 N2 Ir1 116.8(17) . . ?
C31 N3 C27 115.6(19) . . ?
C31 N3 Ir2 126.0(16) . . ?
C27 N3 Ir2 118.3(15) . . ?
C40 N4 C44 117(2) . . ?
C40 N4 Ir2 118.7(15) . . ?
C44 N4 Ir2 123.9(18) . . ?
N1 C1 C2 123(2) . . ?
N1 C1 C6 116(2) . . ?
C2 C1 C6 121(2) . . ?
C1 C2 C3 119(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 120(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C13 123(3) . . ?
C3 C4 C5 115(3) . . ?
C13 C4 C5 121(3) . . ?
N1 C5 C4 127(3) . . ?
N1 C5 H5 116.3 . . ?
C4 C5 H5 116.3 . . ?
C11 C6 C1 128(2) . . ?
C11 C6 C7 123(2) . . ?
C1 C6 C7 108.9(19) . . ?
C8 C7 C6 111.1(19) . . ?
C8 C7 Ir1 131.2(17) . . ?
C6 C7 Ir1 117.5(16) . . ?
C9 C8 C7 127(2) . . ?
C9 C8 H8 116.6 . . ?
C7 C8 H8 116.6 . . ?
C8 C9 C10 119(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C11 119(2) . . ?
C9 C10 C12 120(3) . . ?
C11 C10 C12 121(3) . . ?
C6 C11 C10 121(3) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
O1 C12 C10 125(3) . . ?
O1 C12 H12 117.3 . . ?
C10 C12 H12 117.3 . . ?
O2 C13 C4 126(3) . . ?
O2 C13 H13 117.1 . . ?
C4 C13 H13 117.1 . . ?
C15 C14 N2 121(3) . . ?
C15 C14 C19 127(3) . . ?
N2 C14 C19 112(2) . . ?
C16 C15 C14 124(3) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C15 C16 C17 120(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C26 126(3) . . ?
C16 C17 C18 119(3) . . ?
C26 C17 C18 115(3) . . ?
N2 C18 C17 121(3) . . ?
N2 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C24 C19 C20 128(3) . . ?
C24 C19 C14 123(3) . . ?
C20 C19 C14 108(2) . . ?
C21 C20 C19 105(2) . . ?
C21 C20 Ir1 135(2) . . ?
C19 C20 Ir1 120.3(18) . . ?
C22 C21 C20 128(3) . . ?
C22 C21 H21 116.0 . . ?
C20 C21 H21 116.0 . . ?
C23 C22 C21 122(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 120(3) . . ?
C22 C23 C25 124(4) . . ?
C24 C23 C25 117(4) . . ?
C23 C24 C19 118(3) . . ?
C23 C24 H24 120.9 . . ?
C19 C24 H24 120.9 . . ?
O3 C25 C23 123(4) . . ?
O3 C25 H25 118.4 . . ?
C23 C25 H25 118.4 . . ?
O4 C26 C17 123(3) . . ?
O4 C26 H26 118.6 . . ?
C17 C26 H26 118.6 . . ?
C28 C27 N3 123(2) . . ?
C28 C27 C32 129(2) . . ?
N3 C27 C32 109(2) . . ?
C29 C28 C27 121(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 118(2) . . ?
C30 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
C29 C30 C31 120(2) . . ?
C29 C30 C39 119(2) . . ?
C31 C30 C39 121(2) . . ?
N3 C31 C30 123(2) . . ?
N3 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C37 C32 C33 127(2) . . ?
C37 C32 C27 119(2) . . ?
C33 C32 C27 114(2) . . ?
C32 C33 C34 111(2) . . ?
C32 C33 Ir2 118.1(17) . . ?
C34 C33 Ir2 130.7(19) . . ?
C35 C34 C33 125(2) . . ?
C35 C34 H34 117.5 . . ?
C33 C34 H34 117.5 . . ?
C36 C35 C34 120(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119(2) . . ?
C35 C36 C38 120(3) . . ?
C37 C36 C38 121(3) . . ?
C32 C37 C36 117(2) . . ?
C32 C37 H37 121.5 . . ?
C36 C37 H37 121.5 . . ?
O5 C38 C36 126(3) . . ?
O5 C38 H38 117.1 . . ?
C36 C38 H38 117.1 . . ?
O6 C39 C30 125(3) . . ?
O6 C39 H39 117.4 . . ?
C30 C39 H39 117.4 . . ?
N4 C40 C41 125(2) . . ?
N4 C40 C45 113(2) . . ?
C41 C40 C45 122(3) . . ?
C42 C41 C40 117(3) . . ?
C42 C41 H41 121.3 . . ?
C40 C41 H41 121.3 . . ?
C41 C42 C43 121(3) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C44 120(2) . . ?
C42 C43 C52 125(3) . . ?
C44 C43 C52 115(3) . . ?
N4 C44 C43 119(2) . . ?
N4 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C50 C45 C40 125(2) . . ?
C50 C45 C46 125(2) . . ?
C40 C45 C46 109(2) . . ?
C47 C46 C45 112(2) . . ?
C47 C46 Ir2 131.7(19) . . ?
C45 C46 Ir2 115.8(16) . . ?
C46 C47 C48 123(2) . . ?
C46 C47 H47 118.3 . . ?
C48 C47 H47 118.3 . . ?
C47 C48 C49 119(2) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 121(3) . . ?
C50 C49 C51 120(3) . . ?
C48 C49 C51 119(3) . . ?
C45 C50 C49 118(3) . . ?
C45 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
O7 C51 C49 130(3) . . ?
O7 C51 H51 115.2 . . ?
C49 C51 H51 115.2 . . ?
O8 C52 C43 122(3) . . ?
O8 C52 H52 119.2 . . ?
C43 C52 H52 119.2 . . ?

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
C5 N1 C1 C2 -1(4) . . . . ?
Ir1 N1 C1 C2 180(2) . . . . ?
C5 N1 C1 C6 -179(2) . . . . ?
Ir1 N1 C1 C6 1(3) . . . . ?
N1 C1 C2 C3 2(4) . . . . ?
C6 C1 C2 C3 -180(3) . . . . ?
C1 C2 C3 C4 -4(4) . . . . ?
C2 C3 C4 C13 177(3) . . . . ?
C2 C3 C4 C5 5(4) . . . . ?
C1 N1 C5 C4 2(4) . . . . ?
Ir1 N1 C5 C4 -179(2) . . . . ?
C3 C4 C5 N1 -4(4) . . . . ?
C13 C4 C5 N1 -176(3) . . . . ?
N1 C1 C6 C11 -179(2) . . . . ?
C2 C1 C6 C11 3(4) . . . . ?
N1 C1 C6 C7 -2(3) . . . . ?
C2 C1 C6 C7 179(2) . . . . ?
C11 C6 C7 C8 3(3) . . . . ?
C1 C6 C7 C8 -174(2) . . . . ?
C11 C6 C7 Ir1 179(2) . . . . ?
C1 C6 C7 Ir1 2(3) . . . . ?
C6 C7 C8 C9 -4(4) . . . . ?
Ir1 C7 C8 C9 -180(2) . . . . ?
C7 C8 C9 C10 1(4) . . . . ?
C8 C9 C10 C11 4(4) . . . . ?
C8 C9 C10 C12 179(3) . . . . ?
C1 C6 C11 C10 179(3) . . . . ?
C7 C6 C11 C10 2(4) . . . . ?
C9 C10 C11 C6 -6(4) . . . . ?
C12 C10 C11 C6 179(2) . . . . ?
C9 C10 C12 O1 173(3) . . . . ?
C11 C10 C12 O1 -12(5) . . . . ?
C3 C4 C13 O2 -179(3) . . . . ?
C5 C4 C13 O2 -7(5) . . . . ?
C18 N2 C14 C15 7(3) . . . . ?
Ir1 N2 C14 C15 -179.0(19) . . . . ?
C18 N2 C14 C19 -176(2) . . . . ?
Ir1 N2 C14 C19 -2(3) . . . . ?
N2 C14 C15 C16 -9(4) . . . . ?
C19 C14 C15 C16 174(3) . . . . ?
C14 C15 C16 C17 7(5) . . . . ?
C15 C16 C17 C26 179(3) . . . . ?
C15 C16 C17 C18 -3(4) . . . . ?
C14 N2 C18 C17 -3(3) . . . . ?
Ir1 N2 C18 C17 -176.2(16) . . . . ?
C16 C17 C18 N2 1(4) . . . . ?
C26 C17 C18 N2 179(2) . . . . ?
C15 C14 C19 C24 -3(5) . . . . ?
N2 C14 C19 C24 180(3) . . . . ?
C15 C14 C19 C20 -178(2) . . . . ?
N2 C14 C19 C20 5(3) . . . . ?
C24 C19 C20 C21 0(4) . . . . ?
C14 C19 C20 C21 174(2) . . . . ?
C24 C19 C20 Ir1 179(2) . . . . ?
C14 C19 C20 Ir1 -7(3) . . . . ?
C7 Ir1 C20 C21 -81(3) . . . . ?
N2 Ir1 C20 C21 -177(3) . . . . ?
N1 Ir1 C20 C21 0(3) . . . . ?
Cl2 Ir1 C20 C21 153(3) . . . . ?
Cl1 Ir1 C20 C21 93(3) . . . . ?
C7 Ir1 C20 C19 100(2) . . . . ?
N2 Ir1 C20 C19 5(2) . . . . ?
N1 Ir1 C20 C19 -179(2) . . . . ?
Cl2 Ir1 C20 C19 -25(6) . . . . ?
Cl1 Ir1 C20 C19 -86(2) . . . . ?
C19 C20 C21 C22 -1(4) . . . . ?
Ir1 C20 C21 C22 -179(3) . . . . ?
C20 C21 C22 C23 1(6) . . . . ?
C21 C22 C23 C24 0(6) . . . . ?
C21 C22 C23 C25 -178(3) . . . . ?
C22 C23 C24 C19 0(5) . . . . ?
C25 C23 C24 C19 177(3) . . . . ?
C20 C19 C24 C23 1(5) . . . . ?
C14 C19 C24 C23 -173(3) . . . . ?
C22 C23 C25 O3 -180(4) . . . . ?
C24 C23 C25 O3 3(5) . . . . ?
C16 C17 C26 O4 -11(5) . . . . ?
C18 C17 C26 O4 170(3) . . . . ?
C31 N3 C27 C28 4(4) . . . . ?
Ir2 N3 C27 C28 -179(2) . . . . ?
C31 N3 C27 C32 -178(2) . . . . ?
Ir2 N3 C27 C32 0(3) . . . . ?
N3 C27 C28 C29 -2(4) . . . . ?
C32 C27 C28 C29 179(3) . . . . ?
C27 C28 C29 C30 -3(4) . . . . ?
C28 C29 C30 C31 7(4) . . . . ?
C28 C29 C30 C39 -176(3) . . . . ?
C27 N3 C31 C30 0(3) . . . . ?
Ir2 N3 C31 C30 -177.4(18) . . . . ?
C29 C30 C31 N3 -5(4) . . . . ?
C39 C30 C31 N3 177(2) . . . . ?
C28 C27 C32 C37 -5(4) . . . . ?
N3 C27 C32 C37 176(2) . . . . ?
C28 C27 C32 C33 -178(3) . . . . ?
N3 C27 C32 C33 3(3) . . . . ?
C37 C32 C33 C34 4(4) . . . . ?
C27 C32 C33 C34 176(2) . . . . ?
C37 C32 C33 Ir2 -178(2) . . . . ?
C27 C32 C33 Ir2 -5(3) . . . . ?
C32 C33 C34 C35 -1(4) . . . . ?
Ir2 C33 C34 C35 -180(2) . . . . ?
C33 C34 C35 C36 0(4) . . . . ?
C34 C35 C36 C37 0(4) . . . . ?
C34 C35 C36 C38 -180(3) . . . . ?
C33 C32 C37 C36 -4(4) . . . . ?
C27 C32 C37 C36 -176(2) . . . . ?
C35 C36 C37 C32 2(4) . . . . ?
C38 C36 C37 C32 -178(2) . . . . ?
C35 C36 C38 O5 -179(3) . . . . ?
C37 C36 C38 O5 1(5) . . . . ?
C29 C30 C39 O6 -1(5) . . . . ?
C31 C30 C39 O6 177(3) . . . . ?
C44 N4 C40 C41 0(4) . . . . ?
Ir2 N4 C40 C41 176(2) . . . . ?
C44 N4 C40 C45 -175(2) . . . . ?
Ir2 N4 C40 C45 1(3) . . . . ?
N4 C40 C41 C42 5(5) . . . . ?
C45 C40 C41 C42 179(3) . . . . ?
C40 C41 C42 C43 -3(5) . . . . ?
C41 C42 C43 C44 -3(5) . . . . ?
C41 C42 C43 C52 -179(3) . . . . ?
C40 N4 C44 C43 -6(3) . . . . ?
Ir2 N4 C44 C43 178.3(19) . . . . ?
C42 C43 C44 N4 8(4) . . . . ?
C52 C43 C44 N4 -176(3) . . . . ?
N4 C40 C45 C50 174(3) . . . . ?
C41 C40 C45 C50 0(5) . . . . ?
N4 C40 C45 C46 3(3) . . . . ?
C41 C40 C45 C46 -172(2) . . . . ?
C50 C45 C46 C47 5(4) . . . . ?
C40 C45 C46 C47 177(2) . . . . ?
C50 C45 C46 Ir2 -177(2) . . . . ?
C40 C45 C46 Ir2 -6(3) . . . . ?
C45 C46 C47 C48 2(3) . . . . ?
Ir2 C46 C47 C48 -174(2) . . . . ?
C46 C47 C48 C49 -4(4) . . . . ?
C47 C48 C49 C50 -1(5) . . . . ?
C47 C48 C49 C51 -170(3) . . . . ?
C40 C45 C50 C49 180(3) . . . . ?
C46 C45 C50 C49 -10(5) . . . . ?
C48 C49 C50 C45 8(5) . . . . ?
C51 C49 C50 C45 177(3) . . . . ?
C50 C49 C51 O7 -2(7) . . . . ?
C48 C49 C51 O7 168(5) . . . . ?
C42 C43 C52 O8 -6(6) . . . . ?
C44 C43 C52 O8 178(4) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/diethyl ether'
