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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1429228'
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_date             2015-11-11T11:11:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C68  H58  Ir2  N4  O4'
_chemical_formula_sum            'C68 H58 Ir2 N4 O4'
_chemical_formula_weight         1379.58
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d 2 d'
_symmetry_space_group_name_Hall  'F -2d -2d'
_symmetry_Int_Tables_number      43
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, y+1/4, -z+1/4'
'x, y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, y+3/4, -z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, y, -z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, y+1/4, -z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, y+3/4, -z+1/4'

_cell_length_a                   14.8430(4)
_cell_length_b                   26.4860(7)
_cell_length_c                   27.9730(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10997.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    5648
_cell_measurement_theta_min      3.107
_cell_measurement_theta_max      27.477
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5440

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_number            41527
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_coverage         0.957
_reflns_number_total             6268
_reflns_number_gt                5649
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+12.7719P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6268
_refine_ls_number_parameters     353
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.001(10)
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.35176(2) 1.68937(2) 1.21215(2) 0.02553(6) Uani 1 1 d . . . . .
N1 N 0.3732(4) 1.6141(2) 1.1992(2) 0.0331(13) Uani 1 1 d . . . . .
N2 N 0.3500(3) 1.7673(3) 1.2172(2) 0.0318(16) Uani 1 1 d . . . . .
O1 O 0.0019(4) 1.75531(19) 1.06002(18) 0.0536(13) Uani 1 1 d . . . . .
O2 O 0.7132(5) 1.6420(3) 1.0721(4) 0.114(3) Uani 1 1 d . . . . .
C1 C 0.2136(4) 1.6828(3) 1.20907(18) 0.0223(14) Uani 1 1 d . . . . .
C2 C 0.1317(4) 1.6805(2) 1.20338(19) 0.0258(15) Uani 1 1 d . . . . .
C3 C 0.0545(4) 1.6856(3) 1.17147(17) 0.0265(11) Uani 1 1 d . . . . .
C4 C -0.0264(4) 1.6599(2) 1.1770(2) 0.0324(14) Uani 1 1 d . . . . .
H4 H -0.0358 1.6392 1.2034 0.039 Uiso 1 1 calc R U . . .
C5 C -0.0935(4) 1.6656(3) 1.1424(2) 0.0374(15) Uani 1 1 d . . . . .
H5 H -0.147 1.6477 1.1454 0.045 Uiso 1 1 calc R U . . .
C6 C -0.0820(4) 1.6973(3) 1.1037(2) 0.0383(16) Uani 1 1 d . . . . .
H6 H -0.1276 1.7007 1.0811 0.046 Uiso 1 1 calc R U . . .
C7 C -0.0026(5) 1.7239(2) 1.0985(2) 0.0369(15) Uani 1 1 d . . . . .
C8 C 0.0657(4) 1.7176(2) 1.1319(2) 0.0302(13) Uani 1 1 d . . . . .
H8 H 0.1197 1.7349 1.1279 0.036 Uiso 1 1 calc R U . . .
C9 C 0.0842(7) 1.7819(4) 1.0520(3) 0.066(3) Uani 1 1 d . . . . .
H9A H 0.0785 1.8025 1.024 0.099 Uiso 1 1 calc R U . . .
H9B H 0.0972 1.8029 1.0791 0.099 Uiso 1 1 calc R U . . .
H9C H 0.1323 1.7581 1.0476 0.099 Uiso 1 1 calc R U . . .
C10 C 0.3075(6) 1.5801(3) 1.1918(2) 0.0442(17) Uani 1 1 d . . . . .
H10 H 0.2481 1.5894 1.1975 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3254(7) 1.5319(3) 1.1759(3) 0.054(2) Uani 1 1 d . . . . .
H11 H 0.2784 1.5092 1.1709 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4124(8) 1.5173(4) 1.1673(3) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.4253 1.4851 1.1559 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4804(6) 1.5514(3) 1.1761(2) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.54 1.5417 1.1716 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4615(5) 1.6002(3) 1.1917(2) 0.0434(18) Uani 1 1 d . . . . .
C15 C 0.5270(5) 1.6407(3) 1.1984(2) 0.0447(19) Uani 1 1 d . . . . .
C16 C 0.6195(6) 1.6332(4) 1.1958(3) 0.065(3) Uani 1 1 d . . . . .
H16 H 0.6422 1.601 1.1903 0.078 Uiso 1 1 calc R U . . .
C17 C 0.6775(6) 1.6732(6) 1.2012(3) 0.080(5) Uani 1 1 d . . . . .
H17 H 0.7395 1.6684 1.1996 0.096 Uiso 1 1 calc R U . . .
C18 C 0.6418(6) 1.7211(6) 1.2089(3) 0.075(4) Uani 1 1 d . . . . .
H18 H 0.6807 1.7484 1.2124 0.09 Uiso 1 1 calc R U . . .
C19 C 0.5503(6) 1.7289(4) 1.2117(2) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.5283 1.7615 1.216 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4893(4) 1.6879(6) 1.20794(19) 0.0389(14) Uani 1 1 d . . . . .
C21 C 0.3585(4) 1.7933(2) 1.2579(3) 0.0411(16) Uani 1 1 d . . . . .
H21 H 0.3596 1.7757 1.2867 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3658(6) 1.8453(3) 1.2589(4) 0.059(2) Uani 1 1 d . . . . .
H22 H 0.3714 1.8623 1.2878 0.071 Uiso 1 1 calc R U . . .
C23 C 0.3647(7) 1.8715(4) 1.2166(4) 0.079(3) Uani 1 1 d . . . . .
H23 H 0.3699 1.9065 1.2163 0.094 Uiso 1 1 calc R U . . .
C24 C 0.3557(7) 1.8450(4) 1.1746(5) 0.075(4) Uani 1 1 d . . . . .
H24 H 0.354 1.8622 1.1457 0.09 Uiso 1 1 calc R U . . .
C25 C 0.3491(5) 1.7929(3) 1.1749(3) 0.0467(19) Uani 1 1 d . . . . .
C26 C 0.3427(5) 1.7598(3) 1.1332(3) 0.048(2) Uani 1 1 d . . . . .
C27 C 0.3328(5) 1.7788(4) 1.0868(3) 0.066(3) Uani 1 1 d . . . . .
H27 H 0.3309 1.8135 1.0817 0.079 Uiso 1 1 calc R U . . .
C28 C 0.3261(6) 1.7464(5) 1.0495(3) 0.079(3) Uani 1 1 d . . . . .
H28 H 0.3193 1.759 1.0187 0.095 Uiso 1 1 calc R U . . .
C29 C 0.3291(5) 1.6950(5) 1.0567(2) 0.070(3) Uani 1 1 d . . . . .
H29 H 0.3257 1.6732 1.0306 0.084 Uiso 1 1 calc R U . . .
C30 C 0.3373(5) 1.6753(4) 1.1030(2) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.3372 1.6406 1.1077 0.068 Uiso 1 1 calc R U . . .
C31 C 0.3454(4) 1.7074(3) 1.1416(2) 0.0392(18) Uani 1 1 d . . . . .
C32 C 0.5576(7) 1.6374(4) 1.0652(4) 0.089(3) Uani 1 1 d . . . . .
H32A H 0.5139 1.6108 1.0625 0.133 Uiso 1 1 calc R U . . .
H32B H 0.5455 1.6569 1.0934 0.133 Uiso 1 1 calc R U . . .
H32C H 0.5541 1.6587 1.0375 0.133 Uiso 1 1 calc R U . . .
C33 C 0.6477(7) 1.6155(4) 1.0685(3) 0.061(3) Uani 1 1 d . . . . .
C34 C 0.6537(10) 1.5604(4) 1.0678(6) 0.127(6) Uani 1 1 d . . . . .
H34A H 0.5944 1.5463 1.0647 0.19 Uiso 1 1 calc R U . . .
H34B H 0.6901 1.5499 1.0412 0.19 Uiso 1 1 calc R U . . .
H34C H 0.6805 1.5488 1.097 0.19 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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 C31 2.033(6) . ?
Ir1 C20 2.045(6) . ?
Ir1 N1 2.051(6) . ?
Ir1 C1 2.061(6) . ?
Ir1 N2 2.069(7) . ?
Ir1 C2 2.387(5) 10_557 ?
Ir1 C1 2.414(5) 10_557 ?
N1 C10 1.343(10) . ?
N1 C14 1.377(9) . ?
N2 C21 1.335(9) . ?
N2 C25 1.363(8) . ?
O1 C7 1.363(8) . ?
O1 C9 1.428(10) . ?
O2 C33 1.203(12) . ?
C1 C2 1.227(8) . ?
C1 Ir1 2.414(5) 10_557 ?
C2 C3 1.458(8) . ?
C2 Ir1 2.387(5) 10_557 ?
C3 C4 1.390(8) . ?
C3 C8 1.405(8) . ?
C4 C5 1.397(9) . ?
C4 H4 0.93 . ?
C5 C6 1.380(10) . ?
C5 H5 0.93 . ?
C6 C7 1.381(9) . ?
C6 H6 0.93 . ?
C7 C8 1.387(9) . ?
C8 H8 0.93 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.379(10) . ?
C10 H10 0.93 . ?
C11 C12 1.368(13) . ?
C11 H11 0.93 . ?
C12 C13 1.378(14) . ?
C12 H12 0.93 . ?
C13 C14 1.392(11) . ?
C13 H13 0.93 . ?
C14 C15 1.460(12) . ?
C15 C16 1.390(11) . ?
C15 C20 1.395(16) . ?
C16 C17 1.373(16) . ?
C16 H16 0.93 . ?
C17 C18 1.392(18) . ?
C17 H17 0.93 . ?
C18 C19 1.376(13) . ?
C18 H18 0.93 . ?
C19 C20 1.420(15) . ?
C19 H19 0.93 . ?
C21 C22 1.382(10) . ?
C21 H21 0.93 . ?
C22 C23 1.372(13) . ?
C22 H22 0.93 . ?
C23 C24 1.375(16) . ?
C23 H23 0.93 . ?
C24 C25 1.384(13) . ?
C24 H24 0.93 . ?
C25 C26 1.463(12) . ?
C26 C27 1.400(10) . ?
C26 C31 1.408(10) . ?
C27 C28 1.356(15) . ?
C27 H27 0.93 . ?
C28 C29 1.377(17) . ?
C28 H28 0.93 . ?
C29 C30 1.402(11) . ?
C29 H29 0.93 . ?
C30 C31 1.378(11) . ?
C30 H30 0.93 . ?
C32 C33 1.461(13) . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 C34 1.461(15) . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?

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
C31 Ir1 C20 89.7(3) . . ?
C31 Ir1 N1 93.6(3) . . ?
C20 Ir1 N1 79.4(5) . . ?
C31 Ir1 C1 86.2(2) . . ?
C20 Ir1 C1 171.7(4) . . ?
N1 Ir1 C1 93.7(3) . . ?
C31 Ir1 N2 80.3(3) . . ?
C20 Ir1 N2 92.1(5) . . ?
N1 Ir1 N2 169.6(3) . . ?
C1 Ir1 N2 94.3(3) . . ?
C31 Ir1 C2 171.5(3) . 10_557 ?
C20 Ir1 C2 87.3(2) . 10_557 ?
N1 Ir1 C2 93.6(2) . 10_557 ?
C1 Ir1 C2 97.8(2) . 10_557 ?
N2 Ir1 C2 91.8(2) . 10_557 ?
C31 Ir1 C1 152.2(2) . 10_557 ?
C20 Ir1 C1 116.9(2) . 10_557 ?
N1 Ir1 C1 98.8(3) . 10_557 ?
C1 Ir1 C1 68.4(2) . 10_557 ?
N2 Ir1 C1 90.2(3) . 10_557 ?
C2 Ir1 C1 29.6(2) 10_557 10_557 ?
C10 N1 C14 119.2(7) . . ?
C10 N1 Ir1 124.4(5) . . ?
C14 N1 Ir1 115.8(5) . . ?
C21 N2 C25 119.0(7) . . ?
C21 N2 Ir1 124.8(5) . . ?
C25 N2 Ir1 115.9(5) . . ?
C7 O1 C9 117.8(6) . . ?
C2 C1 Ir1 174.6(5) . . ?
C2 C1 Ir1 74.0(3) . 10_557 ?
Ir1 C1 Ir1 110.8(2) . 10_557 ?
C1 C2 C3 148.5(6) . . ?
C1 C2 Ir1 76.4(3) . 10_557 ?
C3 C2 Ir1 132.7(4) . 10_557 ?
C4 C3 C8 119.1(5) . . ?
C4 C3 C2 124.4(6) . . ?
C8 C3 C2 116.5(5) . . ?
C3 C4 C5 119.0(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 121.5(6) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O1 C7 C6 115.8(6) . . ?
O1 C7 C8 124.7(6) . . ?
C6 C7 C8 119.5(6) . . ?
C7 C8 C3 121.1(6) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 122.1(8) . . ?
N1 C10 H10 119 . . ?
C11 C10 H10 119 . . ?
C12 C11 C10 120.0(9) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C11 C12 C13 118.4(8) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C14 121.1(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
N1 C14 C13 119.3(8) . . ?
N1 C14 C15 114.6(6) . . ?
C13 C14 C15 126.0(7) . . ?
C16 C15 C20 122.3(9) . . ?
C16 C15 C14 123.1(8) . . ?
C20 C15 C14 114.6(7) . . ?
C17 C16 C15 120.3(11) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 118.8(9) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 121.5(12) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.7(12) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 116.4(7) . . ?
C15 C20 Ir1 115.4(8) . . ?
C19 C20 Ir1 128.2(10) . . ?
N2 C21 C22 122.6(7) . . ?
N2 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 119.1(9) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 118.6(9) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 120.7(9) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
N2 C25 C24 120.1(9) . . ?
N2 C25 C26 113.3(7) . . ?
C24 C25 C26 126.7(8) . . ?
C27 C26 C31 120.8(9) . . ?
C27 C26 C25 122.0(8) . . ?
C31 C26 C25 117.2(6) . . ?
C28 C27 C26 119.6(9) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.8(7) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 120.3(9) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.2(9) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 118.3(7) . . ?
C30 C31 Ir1 128.4(6) . . ?
C26 C31 Ir1 113.2(5) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 C32 120.8(11) . . ?
O2 C33 C34 122.4(11) . . ?
C32 C33 C34 116.8(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1429229'
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_date             2015-11-10T19:12:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C80 H60 Ag2 Ir2 N4 O42CH2Cl2'
_chemical_formula_sum            'C82 H64 Ag2 Cl4 Ir2 N4 O4'
_chemical_formula_weight         1826.38
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1965(6)
_cell_length_b                   15.8191(7)
_cell_length_c                   17.1188(4)
_cell_angle_alpha                68.885(2)
_cell_angle_beta                 77.294(2)
_cell_angle_gamma                71.2650(10)
_cell_volume                     3610.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    8819
_cell_measurement_theta_min      2.469
_cell_measurement_theta_max      27.342
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1780

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_coefficient_mu    4.259
_exptl_absorpt_factor_muR        0.213
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Linear fit to sin(theta)/lambda - 12 parameters
;
_exptl_absorpt_correction_T_min  0.5478
_exptl_absorpt_correction_T_max  1.0306
_exptl_absorpt_correction_T_ave  0.8257
_exptl_absorpt_Rmerge_before     0.1110
_exptl_absorpt_Rmerge_after      0.0933

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.05106
_diffrn_orient_matrix_ub_12      0.009455
_diffrn_orient_matrix_ub_13      0.046602
_diffrn_orient_matrix_ub_21      -0.040132
_diffrn_orient_matrix_ub_22      0.051212
_diffrn_orient_matrix_ub_23      -0.041946
_diffrn_orient_matrix_ub_31      -0.026055
_diffrn_orient_matrix_ub_32      -0.047215
_diffrn_orient_matrix_ub_33      -0.006735
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.068
_diffrn_reflns_number            54957
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         27.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_coverage         0
_reflns_number_total             16153
_reflns_number_gt                11943
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16153
_refine_ls_number_parameters     860
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.162
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 286 139 '2 CH2Cl2'
2 0.153 0.755 0.427 22 9 ' '
3 0.847 0.245 0.572 21 9 ' '
_platon_squeeze_details          ?

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ag1 Ag 0.25637(3) 0.28367(3) 0.32611(3) 0.03217(12) Uani 1 1 d . . . . .
Ag2 Ag 0.44457(3) 0.31273(3) 0.24335(3) 0.03073(11) Uani 1 1 d . . . . .
Ir1 Ir 0.41172(2) 0.09880(2) 0.24060(2) 0.02319(7) Uani 1 1 d . . . . .
Ir2 Ir 0.29556(2) 0.45590(2) 0.38403(2) 0.02662(7) Uani 1 1 d . . . . .
C1 C 0.3012(4) 0.2200(4) 0.2173(3) 0.0277(13) Uani 1 1 d . . . . .
C2 C 0.2296(4) 0.2818(4) 0.2007(3) 0.0285(13) Uani 1 1 d . . . . .
C3 C 0.1428(4) 0.3502(4) 0.1711(3) 0.0294(14) Uani 1 1 d . . . . .
C4 C 0.1456(4) 0.4399(4) 0.1149(4) 0.0351(15) Uani 1 1 d . . . . .
H4 H 0.2034 0.4562 0.0956 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0625(5) 0.5042(5) 0.0882(4) 0.0406(16) Uani 1 1 d . . . . .
C6 C -0.0224(5) 0.4810(5) 0.1156(4) 0.0434(17) Uani 1 1 d . . . . .
H6 H -0.0788 0.5255 0.097 0.052 Uiso 1 1 calc R U . . .
C7 C -0.0234(5) 0.3928(6) 0.1700(4) 0.0472(18) Uani 1 1 d . . . . .
H7 H -0.081 0.3762 0.1885 0.057 Uiso 1 1 calc R U . . .
C8 C 0.0593(5) 0.3270(5) 0.1985(4) 0.0418(16) Uani 1 1 d . . . . .
H8 H 0.0574 0.2665 0.2366 0.05 Uiso 1 1 calc R U . . .
C9 C 0.1435(6) 0.6184(6) -0.0028(6) 0.075(3) Uani 1 1 d . . . . .
H9A H 0.1716 0.6261 0.0397 0.112 Uiso 1 1 calc R U . . .
H9B H 0.1314 0.6774 -0.0494 0.112 Uiso 1 1 calc R U . . .
H9C H 0.1865 0.5683 -0.0242 0.112 Uiso 1 1 calc R U . . .
C10 C 0.5072(4) 0.1570(4) 0.2553(3) 0.0291(13) Uani 1 1 d . . . . .
C11 C 0.5728(4) 0.1852(4) 0.2598(3) 0.0286(13) Uani 1 1 d . . . . .
C12 C 0.6643(4) 0.1949(4) 0.2599(4) 0.0338(15) Uani 1 1 d . . . . .
C13 C 0.7402(5) 0.1481(5) 0.2167(5) 0.0515(19) Uani 1 1 d . . . . .
H13 H 0.7325 0.1097 0.1883 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8303(6) 0.1582(6) 0.2152(5) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.8401(6) 0.2144(6) 0.2582(5) 0.062(2) Uani 1 1 d . . . . .
H15 H 0.9002 0.2209 0.258 0.074 Uiso 1 1 calc R U . . .
C16 C 0.7649(6) 0.2591(6) 0.2998(5) 0.063(2) Uani 1 1 d . . . . .
H16 H 0.7728 0.2967 0.3289 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6772(5) 0.2520(5) 0.3013(4) 0.0456(18) Uani 1 1 d . . . . .
H17 H 0.6249 0.2856 0.3302 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9903(7) 0.1260(9) 0.1588(7) 0.116(5) Uani 1 1 d . . . . .
H18A H 0.9849 0.1934 0.1325 0.173 Uiso 1 1 calc R U . . .
H18B H 1.0334 0.0914 0.122 0.173 Uiso 1 1 calc R U . . .
H18C H 1.0142 0.1044 0.2133 0.173 Uiso 1 1 calc R U . . .
C19 C 0.2485(4) 0.3354(4) 0.4334(3) 0.0277(13) Uani 1 1 d . . . . .
C20 C 0.2114(4) 0.2715(4) 0.4678(4) 0.0316(14) Uani 1 1 d . . . . .
C21 C 0.1608(4) 0.2039(4) 0.5220(4) 0.0306(14) Uani 1 1 d . . . . .
C22 C 0.0982(4) 0.1803(4) 0.4906(4) 0.0370(15) Uani 1 1 d . . . . .
H22 H 0.0908 0.2064 0.4323 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0469(5) 0.1198(5) 0.5429(4) 0.0450(17) Uani 1 1 d . . . . .
C24 C 0.0601(5) 0.0778(5) 0.6273(4) 0.051(2) Uani 1 1 d . . . . .
H24 H 0.0261 0.0341 0.6629 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1218(5) 0.0993(5) 0.6589(4) 0.0450(17) Uani 1 1 d . . . . .
H25 H 0.1296 0.0711 0.717 0.054 Uiso 1 1 calc R U . . .
C26 C 0.1737(5) 0.1619(5) 0.6077(4) 0.0428(17) Uani 1 1 d . . . . .
H26 H 0.217 0.176 0.6305 0.051 Uiso 1 1 calc R U . . .
C27 C -0.0280(7) 0.1321(7) 0.4292(5) 0.076(3) Uani 1 1 d . . . . .
H27A H -0.0557 0.2002 0.415 0.114 Uiso 1 1 calc R U . . .
H27B H -0.0693 0.1033 0.4167 0.114 Uiso 1 1 calc R U . . .
H27C H 0.0331 0.1195 0.3956 0.114 Uiso 1 1 calc R U . . .
C28 C 0.3460(4) 0.4503(4) 0.2632(4) 0.0275(13) Uani 1 1 d . . . . .
C29 C 0.3683(4) 0.4673(4) 0.1864(4) 0.0289(13) Uani 1 1 d . . . . .
C30 C 0.3747(4) 0.5127(4) 0.0956(4) 0.0317(14) Uani 1 1 d . . . . .
C31 C 0.3842(4) 0.4635(4) 0.0407(4) 0.0322(14) Uani 1 1 d . . . . .
H31 H 0.39 0.3979 0.0623 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3854(5) 0.5085(5) -0.0452(4) 0.0360(15) Uani 1 1 d . . . . .
C33 C 0.3785(5) 0.6034(5) -0.0779(4) 0.0399(16) Uani 1 1 d . . . . .
H33 H 0.3779 0.6347 -0.1367 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3725(5) 0.6519(5) -0.0240(4) 0.0469(18) Uani 1 1 d . . . . .
H34 H 0.3695 0.717 -0.0467 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3707(5) 0.6099(4) 0.0621(4) 0.0376(16) Uani 1 1 d . . . . .
H35 H 0.367 0.645 0.098 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3917(7) 0.4937(6) -0.1820(4) 0.065(2) Uani 1 1 d . . . . .
H36A H 0.333 0.5426 -0.1944 0.098 Uiso 1 1 calc R U . . .
H36B H 0.3978 0.4455 -0.2075 0.098 Uiso 1 1 calc R U . . .
H36C H 0.4445 0.5218 -0.2051 0.098 Uiso 1 1 calc R U . . .
C37 C 0.5165(4) -0.0225(4) 0.2505(4) 0.0250(12) Uani 1 1 d . . . . .
C38 C 0.5450(4) -0.0975(4) 0.3224(4) 0.0321(14) Uani 1 1 d . . . . .
H38 H 0.5139 -0.0945 0.3763 0.039 Uiso 1 1 calc R U . . .
C39 C 0.6179(5) -0.1768(5) 0.3168(4) 0.0397(16) Uani 1 1 d . . . . .
H39 H 0.6358 -0.2261 0.367 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6643(5) -0.1846(5) 0.2401(4) 0.0480(18) Uani 1 1 d . . . . .
H40 H 0.7127 -0.2394 0.237 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6396(5) -0.1119(5) 0.1677(4) 0.0467(18) Uani 1 1 d . . . . .
H41 H 0.6719 -0.1163 0.1145 0.056 Uiso 1 1 calc R U . . .
C42 C 0.5675(4) -0.0319(4) 0.1720(4) 0.0292(13) Uani 1 1 d . . . . .
C43 C 0.5396(4) 0.0483(4) 0.0989(4) 0.0305(14) Uani 1 1 d . . . . .
C44 C 0.5781(5) 0.0577(5) 0.0166(4) 0.052(2) Uani 1 1 d . . . . .
H44 H 0.6271 0.0074 0.0043 0.062 Uiso 1 1 calc R U . . .
C45 C 0.5474(5) 0.1385(5) -0.0492(4) 0.054(2) Uani 1 1 d . . . . .
H45 H 0.5749 0.1438 -0.1057 0.065 Uiso 1 1 calc R U . . .
C46 C 0.4765(5) 0.2103(5) -0.0306(4) 0.0421(17) Uani 1 1 d . . . . .
H46 H 0.4546 0.267 -0.0739 0.05 Uiso 1 1 calc R U . . .
C47 C 0.4374(4) 0.1989(4) 0.0519(4) 0.0333(14) Uani 1 1 d . . . . .
H47 H 0.3872 0.2484 0.0643 0.04 Uiso 1 1 calc R U . . .
C48 C 0.3180(4) 0.0355(4) 0.2328(3) 0.0255(12) Uani 1 1 d . . . . .
C49 C 0.2918(4) 0.0315(4) 0.1607(4) 0.0304(13) Uani 1 1 d . . . . .
H49 H 0.3224 0.0582 0.1067 0.037 Uiso 1 1 calc R U . . .
C50 C 0.2220(5) -0.0106(5) 0.1665(5) 0.0436(17) Uani 1 1 d . . . . .
H50 H 0.2062 -0.0128 0.1167 0.052 Uiso 1 1 calc R U . . .
C51 C 0.1753(5) -0.0494(5) 0.2442(5) 0.0497(19) Uani 1 1 d . . . . .
H51 H 0.1277 -0.0778 0.2474 0.06 Uiso 1 1 calc R U . . .
C52 C 0.1983(5) -0.0467(5) 0.3169(5) 0.0450(17) Uani 1 1 d . . . . .
H52 H 0.1671 -0.0737 0.3704 0.054 Uiso 1 1 calc R U . . .
C53 C 0.2680(4) -0.0039(4) 0.3109(4) 0.0301(13) Uani 1 1 d . . . . .
C54 C 0.2960(4) 0.0034(4) 0.3839(4) 0.0308(14) Uani 1 1 d . . . . .
C55 C 0.2618(5) -0.0368(4) 0.4682(4) 0.0404(16) Uani 1 1 d . . . . .
H55 H 0.2166 -0.0711 0.481 0.048 Uiso 1 1 calc R U . . .
C56 C 0.2949(5) -0.0259(5) 0.5327(4) 0.0462(19) Uani 1 1 d . . . . .
H56 H 0.2723 -0.0527 0.5899 0.055 Uiso 1 1 calc R U . . .
C57 C 0.3608(5) 0.0242(5) 0.5130(4) 0.0402(17) Uani 1 1 d . . . . .
H57 H 0.3841 0.0321 0.5563 0.048 Uiso 1 1 calc R U . . .
C58 C 0.3916(5) 0.0620(4) 0.4301(4) 0.0359(15) Uani 1 1 d . . . . .
H58 H 0.4365 0.0968 0.4167 0.043 Uiso 1 1 calc R U . . .
C59 C 0.3467(4) 0.5727(4) 0.3459(4) 0.0305(14) Uani 1 1 d . . . . .
C60 C 0.3023(5) 0.6658(4) 0.3028(4) 0.0420(17) Uani 1 1 d . . . . .
H60 H 0.2395 0.6814 0.2917 0.05 Uiso 1 1 calc R U . . .
C61 C 0.3494(6) 0.7352(5) 0.2763(4) 0.0496(19) Uani 1 1 d . . . . .
H61 H 0.3188 0.7982 0.2476 0.059 Uiso 1 1 calc R U . . .
C62 C 0.4406(6) 0.7124(5) 0.2916(4) 0.0474(19) Uani 1 1 d . . . . .
H62 H 0.4731 0.7599 0.2713 0.057 Uiso 1 1 calc R U . . .
C63 C 0.4860(5) 0.6226(5) 0.3355(4) 0.0426(17) Uani 1 1 d . . . . .
H63 H 0.5483 0.6082 0.3473 0.051 Uiso 1 1 calc R U . . .
C64 C 0.4384(5) 0.5533(4) 0.3623(4) 0.0333(15) Uani 1 1 d . . . . .
C65 C 0.4805(4) 0.4547(4) 0.4081(3) 0.0284(13) Uani 1 1 d . . . . .
C66 C 0.5672(5) 0.4203(5) 0.4382(4) 0.0421(17) Uani 1 1 d . . . . .
H66 H 0.605 0.4616 0.4279 0.051 Uiso 1 1 calc R U . . .
C67 C 0.5991(5) 0.3259(5) 0.4831(4) 0.0440(17) Uani 1 1 d . . . . .
H67 H 0.6577 0.3026 0.5047 0.053 Uiso 1 1 calc R U . . .
C68 C 0.5446(5) 0.2667(5) 0.4960(4) 0.0413(16) Uani 1 1 d . . . . .
H68 H 0.5656 0.2015 0.5252 0.05 Uiso 1 1 calc R U . . .
C69 C 0.4598(4) 0.3032(4) 0.4660(4) 0.0331(14) Uani 1 1 d . . . . .
H69 H 0.4223 0.2618 0.4753 0.04 Uiso 1 1 calc R U . . .
C70 C 0.2320(5) 0.4836(4) 0.4951(4) 0.0339(15) Uani 1 1 d . . . . .
C71 C 0.2683(5) 0.4503(5) 0.5717(4) 0.0404(16) Uani 1 1 d . . . . .
H71 H 0.329 0.4083 0.5774 0.048 Uiso 1 1 calc R U . . .
C72 C 0.2153(7) 0.4786(6) 0.6406(4) 0.059(2) Uani 1 1 d . . . . .
H72 H 0.2412 0.4569 0.6923 0.071 Uiso 1 1 calc R U . . .
C73 C 0.1268(7) 0.5372(7) 0.6340(5) 0.072(3) Uani 1 1 d . . . . .
H73 H 0.0913 0.5543 0.6817 0.087 Uiso 1 1 calc R U . . .
C74 C 0.0891(6) 0.5713(7) 0.5600(5) 0.067(2) Uani 1 1 d . . . . .
H74 H 0.0282 0.6133 0.5555 0.081 Uiso 1 1 calc R U . . .
C75 C 0.1418(5) 0.5436(5) 0.4895(4) 0.0453(18) Uani 1 1 d . . . . .
C76 C 0.1035(5) 0.5683(5) 0.4115(5) 0.0480(18) Uani 1 1 d . . . . .
C77 C 0.0133(6) 0.6224(7) 0.3924(6) 0.073(3) Uani 1 1 d . . . . .
H77 H -0.029 0.6472 0.4336 0.088 Uiso 1 1 calc R U . . .
C78 C -0.0160(6) 0.6409(7) 0.3156(6) 0.075(3) Uani 1 1 d . . . . .
H78 H -0.0772 0.6787 0.3035 0.09 Uiso 1 1 calc R U . . .
C79 C 0.0439(6) 0.6041(6) 0.2585(5) 0.061(2) Uani 1 1 d . . . . .
H79 H 0.0253 0.6144 0.2056 0.074 Uiso 1 1 calc R U . . .
C80 C 0.1336(5) 0.5506(5) 0.2775(4) 0.0439(17) Uani 1 1 d . . . . .
H80 H 0.1758 0.5254 0.2365 0.053 Uiso 1 1 calc R U . . .
N1 N 0.4672(3) 0.1208(3) 0.1159(3) 0.0275(11) Uani 1 1 d . . . . .
N2 N 0.3606(3) 0.0518(3) 0.3656(3) 0.0277(11) Uani 1 1 d . . . . .
N3 N 0.4263(3) 0.3949(3) 0.4238(3) 0.0281(11) Uani 1 1 d . . . . .
N4 N 0.1628(3) 0.5333(4) 0.3516(3) 0.0332(12) Uani 1 1 d . . . . .
O1 O 0.0572(4) 0.5941(3) 0.0346(3) 0.0562(14) Uani 1 1 d . . . . .
O2 O 0.8989(5) 0.1094(5) 0.1714(4) 0.097(2) Uani 1 1 d . . . . .
O3 O 0.3913(4) 0.4516(3) -0.0921(3) 0.0488(13) Uani 1 1 d . . . . .
O4 O -0.0164(4) 0.0932(4) 0.5172(3) 0.0669(16) Uani 1 1 d . . . . .
Cl1 Cl 1.23761(17) 0.3267(2) -0.05518(18) 0.0977(9) Uani 1 1 d . . . . .
Cl2 Cl 1.1283(3) 0.2037(3) -0.0495(2) 0.1293(13) Uani 1 1 d . . . . .
C81 C 1.1581(6) 0.2645(7) 0.0057(5) 0.072(3) Uani 1 1 d . . . . .
H81A H 1.1007 0.3085 0.0232 0.086 Uiso 1 1 calc R U . . .
H81B H 1.1851 0.2187 0.0573 0.086 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
Ag1 C19 2.233(5) . ?
Ag1 C2 2.283(5) . ?
Ag1 C1 2.302(6) . ?
Ag1 C20 2.324(6) . ?
Ag1 Ag2 2.9985(7) . ?
Ag2 C29 2.287(6) . ?
Ag2 C10 2.288(5) . ?
Ag2 C11 2.292(6) . ?
Ag2 C28 2.305(6) . ?
Ir1 C48 2.037(6) . ?
Ir1 C37 2.041(5) . ?
Ir1 C10 2.051(6) . ?
Ir1 N2 2.055(4) . ?
Ir1 N1 2.062(4) . ?
Ir1 C1 2.082(6) . ?
Ir2 N3 2.058(5) . ?
Ir2 C28 2.065(6) . ?
Ir2 C70 2.065(6) . ?
Ir2 C59 2.068(6) . ?
Ir2 N4 2.073(5) . ?
Ir2 C19 2.075(6) . ?
C1 C2 1.213(8) . ?
C2 C3 1.467(8) . ?
C3 C8 1.370(9) . ?
C3 C4 1.406(8) . ?
C4 C5 1.391(8) . ?
C4 H4 0.95 . ?
C5 O1 1.375(8) . ?
C5 C6 1.391(10) . ?
C6 C7 1.373(10) . ?
C6 H6 0.95 . ?
C7 C8 1.401(9) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 O1 1.434(9) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.241(8) . ?
C11 C12 1.449(8) . ?
C12 C13 1.377(10) . ?
C12 C17 1.412(9) . ?
C13 C14 1.421(11) . ?
C13 H13 0.95 . ?
C14 O2 1.343(10) . ?
C14 C15 1.400(12) . ?
C15 C16 1.340(12) . ?
C15 H15 0.95 . ?
C16 C17 1.367(10) . ?
C16 H16 0.95 . ?
C17 H17 0.95 . ?
C18 O2 1.450(11) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C20 1.216(8) . ?
C20 C21 1.448(8) . ?
C21 C22 1.389(8) . ?
C21 C26 1.405(8) . ?
C22 C23 1.371(9) . ?
C22 H22 0.95 . ?
C23 O4 1.371(8) . ?
C23 C24 1.384(9) . ?
C24 C25 1.360(10) . ?
C24 H24 0.95 . ?
C25 C26 1.394(9) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 O4 1.435(9) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.234(8) . ?
C29 C30 1.456(8) . ?
C30 C31 1.379(8) . ?
C30 C35 1.420(8) . ?
C31 C32 1.383(8) . ?
C31 H31 0.95 . ?
C32 O3 1.377(7) . ?
C32 C33 1.378(9) . ?
C33 C34 1.370(9) . ?
C33 H33 0.95 . ?
C34 C35 1.378(8) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 O3 1.439(8) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.401(8) . ?
C37 C42 1.428(8) . ?
C38 C39 1.399(9) . ?
C38 H38 0.95 . ?
C39 C40 1.375(9) . ?
C39 H39 0.95 . ?
C40 C41 1.378(9) . ?
C40 H40 0.95 . ?
C41 C42 1.396(8) . ?
C41 H41 0.95 . ?
C42 C43 1.449(8) . ?
C43 C44 1.375(9) . ?
C43 N1 1.378(7) . ?
C44 C45 1.389(9) . ?
C44 H44 0.95 . ?
C45 C46 1.370(9) . ?
C45 H45 0.95 . ?
C46 C47 1.377(8) . ?
C46 H46 0.95 . ?
C47 N1 1.348(7) . ?
C47 H47 0.95 . ?
C48 C49 1.405(8) . ?
C48 C53 1.419(8) . ?
C49 C50 1.392(9) . ?
C49 H49 0.95 . ?
C50 C51 1.387(10) . ?
C50 H50 0.95 . ?
C51 C52 1.383(10) . ?
C51 H51 0.95 . ?
C52 C53 1.396(9) . ?
C52 H52 0.95 . ?
C53 C54 1.458(8) . ?
C54 N2 1.351(7) . ?
C54 C55 1.406(8) . ?
C55 C56 1.393(10) . ?
C55 H55 0.95 . ?
C56 C57 1.382(10) . ?
C56 H56 0.95 . ?
C57 C58 1.367(9) . ?
C57 H57 0.95 . ?
C58 N2 1.369(7) . ?
C58 H58 0.95 . ?
C59 C64 1.396(9) . ?
C59 C60 1.402(8) . ?
C60 C61 1.388(10) . ?
C60 H60 0.95 . ?
C61 C62 1.375(10) . ?
C61 H61 0.95 . ?
C62 C63 1.373(10) . ?
C62 H62 0.95 . ?
C63 C64 1.392(9) . ?
C63 H63 0.95 . ?
C64 C65 1.468(8) . ?
C65 N3 1.366(7) . ?
C65 C66 1.391(8) . ?
C66 C67 1.389(9) . ?
C66 H66 0.95 . ?
C67 C68 1.371(9) . ?
C67 H67 0.95 . ?
C68 C69 1.363(9) . ?
C68 H68 0.95 . ?
C69 N3 1.349(7) . ?
C69 H69 0.95 . ?
C70 C71 1.391(9) . ?
C70 C75 1.394(9) . ?
C71 C72 1.404(9) . ?
C71 H71 0.95 . ?
C72 C73 1.367(12) . ?
C72 H72 0.95 . ?
C73 C74 1.362(11) . ?
C73 H73 0.95 . ?
C74 C75 1.422(10) . ?
C74 H74 0.95 . ?
C75 C76 1.447(10) . ?
C76 N4 1.361(8) . ?
C76 C77 1.399(10) . ?
C77 C78 1.383(11) . ?
C77 H77 0.95 . ?
C78 C79 1.342(11) . ?
C78 H78 0.95 . ?
C79 C80 1.392(9) . ?
C79 H79 0.95 . ?
C80 N4 1.341(8) . ?
C80 H80 0.95 . ?
Cl1 C81 1.728(9) . ?
Cl2 C81 1.774(9) . ?
C81 H81A 0.99 . ?
C81 H81B 0.99 . ?

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
C19 Ag1 C2 159.9(2) . . ?
C19 Ag1 C1 166.7(2) . . ?
C2 Ag1 C1 30.67(19) . . ?
C19 Ag1 C20 30.9(2) . . ?
C2 Ag1 C20 151.5(2) . . ?
C1 Ag1 C20 151.8(2) . . ?
C19 Ag1 Ag2 96.47(16) . . ?
C2 Ag1 Ag2 88.20(15) . . ?
C1 Ag1 Ag2 72.11(15) . . ?
C20 Ag1 Ag2 120.30(15) . . ?
C29 Ag2 C10 158.7(2) . . ?
C29 Ag2 C11 154.2(2) . . ?
C10 Ag2 C11 31.4(2) . . ?
C29 Ag2 C28 31.2(2) . . ?
C10 Ag2 C28 161.7(2) . . ?
C11 Ag2 C28 156.8(2) . . ?
C29 Ag2 Ag1 86.70(15) . . ?
C10 Ag2 Ag1 92.52(16) . . ?
C11 Ag2 Ag1 118.93(15) . . ?
C28 Ag2 Ag1 70.04(15) . . ?
C48 Ir1 C37 91.0(2) . . ?
C48 Ir1 C10 176.7(2) . . ?
C37 Ir1 C10 87.4(2) . . ?
C48 Ir1 N2 79.4(2) . . ?
C37 Ir1 N2 92.1(2) . . ?
C10 Ir1 N2 97.7(2) . . ?
C48 Ir1 N1 94.0(2) . . ?
C37 Ir1 N1 79.7(2) . . ?
C10 Ir1 N1 88.6(2) . . ?
N2 Ir1 N1 169.46(19) . . ?
C48 Ir1 C1 84.4(2) . . ?
C37 Ir1 C1 172.8(2) . . ?
C10 Ir1 C1 97.5(2) . . ?
N2 Ir1 C1 92.5(2) . . ?
N1 Ir1 C1 95.1(2) . . ?
N3 Ir2 C28 92.5(2) . . ?
N3 Ir2 C70 94.6(2) . . ?
C28 Ir2 C70 170.5(2) . . ?
N3 Ir2 C59 79.6(2) . . ?
C28 Ir2 C59 84.7(2) . . ?
C70 Ir2 C59 90.2(2) . . ?
N3 Ir2 N4 171.21(19) . . ?
C28 Ir2 N4 92.9(2) . . ?
C70 Ir2 N4 79.3(2) . . ?
C59 Ir2 N4 94.0(2) . . ?
N3 Ir2 C19 96.7(2) . . ?
C28 Ir2 C19 99.7(2) . . ?
C70 Ir2 C19 85.9(2) . . ?
C59 Ir2 C19 174.5(2) . . ?
N4 Ir2 C19 89.2(2) . . ?
C2 C1 Ir1 169.2(5) . . ?
C2 C1 Ag1 73.8(4) . . ?
Ir1 C1 Ag1 113.2(2) . . ?
C1 C2 C3 171.4(6) . . ?
C1 C2 Ag1 75.5(4) . . ?
C3 C2 Ag1 112.9(4) . . ?
C8 C3 C4 120.2(6) . . ?
C8 C3 C2 120.2(6) . . ?
C4 C3 C2 119.6(6) . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
O1 C5 C4 123.6(7) . . ?
O1 C5 C6 115.2(6) . . ?
C4 C5 C6 121.2(6) . . ?
C7 C6 C5 118.9(6) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 121.0(7) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 119.8(6) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Ir1 172.6(5) . . ?
C11 C10 Ag2 74.5(4) . . ?
Ir1 C10 Ag2 111.7(3) . . ?
C10 C11 C12 164.4(6) . . ?
C10 C11 Ag2 74.1(4) . . ?
C12 C11 Ag2 120.7(4) . . ?
C13 C12 C17 119.6(6) . . ?
C13 C12 C11 118.4(6) . . ?
C17 C12 C11 121.9(6) . . ?
C12 C13 C14 119.0(8) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
O2 C14 C15 126.7(9) . . ?
O2 C14 C13 113.8(9) . . ?
C15 C14 C13 119.5(8) . . ?
C16 C15 C14 120.1(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.7(8) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C12 120.0(8) . . ?
C16 C17 H17 120 . . ?
C12 C17 H17 120 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Ir2 171.6(5) . . ?
C20 C19 Ag1 78.7(4) . . ?
Ir2 C19 Ag1 107.1(2) . . ?
C19 C20 C21 168.5(6) . . ?
C19 C20 Ag1 70.4(4) . . ?
C21 C20 Ag1 120.7(4) . . ?
C22 C21 C26 119.0(6) . . ?
C22 C21 C20 120.8(5) . . ?
C26 C21 C20 120.2(6) . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 O4 124.4(6) . . ?
C22 C23 C24 120.3(7) . . ?
O4 C23 C24 115.2(6) . . ?
C25 C24 C23 119.7(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.4(7) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 118.8(6) . . ?
C25 C26 H26 120.6 . . ?
C21 C26 H26 120.6 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Ir2 166.4(5) . . ?
C29 C28 Ag2 73.6(4) . . ?
Ir2 C28 Ag2 119.7(3) . . ?
C28 C29 C30 163.5(6) . . ?
C28 C29 Ag2 75.2(4) . . ?
C30 C29 Ag2 121.2(4) . . ?
C31 C30 C35 118.8(5) . . ?
C31 C30 C29 121.5(5) . . ?
C35 C30 C29 119.7(5) . . ?
C30 C31 C32 120.9(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
O3 C32 C33 124.8(5) . . ?
O3 C32 C31 114.8(6) . . ?
C33 C32 C31 120.4(6) . . ?
C34 C33 C32 118.9(6) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 122.5(6) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C30 118.3(6) . . ?
C34 C35 H35 120.8 . . ?
C30 C35 H35 120.8 . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 115.7(5) . . ?
C38 C37 Ir1 129.7(4) . . ?
C42 C37 Ir1 114.7(4) . . ?
C39 C38 C37 121.7(6) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 119.2(6) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C42 120.5(6) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 121.8(5) . . ?
C41 C42 C43 123.5(5) . . ?
C37 C42 C43 114.7(5) . . ?
C44 C43 N1 118.6(6) . . ?
C44 C43 C42 126.4(6) . . ?
N1 C43 C42 115.0(5) . . ?
C43 C44 C45 122.0(6) . . ?
C43 C44 H44 119 . . ?
C45 C44 H44 119 . . ?
C46 C45 C44 118.3(6) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 C47 119.0(6) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
N1 C47 C46 122.8(6) . . ?
N1 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C49 C48 C53 116.1(5) . . ?
C49 C48 Ir1 129.0(4) . . ?
C53 C48 Ir1 114.7(4) . . ?
C50 C49 C48 121.5(6) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C51 C50 C49 120.8(6) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 119.9(6) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 119.3(6) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C48 122.4(6) . . ?
C52 C53 C54 123.2(6) . . ?
C48 C53 C54 114.4(5) . . ?
N2 C54 C55 120.4(6) . . ?
N2 C54 C53 114.9(5) . . ?
C55 C54 C53 124.7(6) . . ?
C56 C55 C54 119.4(7) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C57 C56 C55 119.7(6) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C58 C57 C56 118.7(6) . . ?
C58 C57 H57 120.7 . . ?
C56 C57 H57 120.7 . . ?
C57 C58 N2 122.9(7) . . ?
C57 C58 H58 118.6 . . ?
N2 C58 H58 118.6 . . ?
C64 C59 C60 117.8(6) . . ?
C64 C59 Ir2 114.4(4) . . ?
C60 C59 Ir2 127.8(5) . . ?
C61 C60 C59 120.5(7) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 C60 119.8(7) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C63 C62 C61 121.6(7) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C62 C63 C64 118.4(7) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
C63 C64 C59 121.9(6) . . ?
C63 C64 C65 123.1(6) . . ?
C59 C64 C65 114.9(5) . . ?
N3 C65 C66 119.4(6) . . ?
N3 C65 C64 115.2(5) . . ?
C66 C65 C64 125.3(6) . . ?
C67 C66 C65 120.5(6) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C66 119.0(6) . . ?
C68 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C69 C68 C67 118.8(6) . . ?
C69 C68 H68 120.6 . . ?
C67 C68 H68 120.6 . . ?
N3 C69 C68 123.4(6) . . ?
N3 C69 H69 118.3 . . ?
C68 C69 H69 118.3 . . ?
C71 C70 C75 118.4(6) . . ?
C71 C70 Ir2 128.0(5) . . ?
C75 C70 Ir2 113.6(4) . . ?
C70 C71 C72 120.1(7) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C73 C72 C71 120.6(7) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C74 C73 C72 120.9(8) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C75 119.3(8) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C70 C75 C74 120.7(6) . . ?
C70 C75 C76 116.3(6) . . ?
C74 C75 C76 122.8(7) . . ?
N4 C76 C77 117.8(7) . . ?
N4 C76 C75 115.1(6) . . ?
C77 C76 C75 127.2(7) . . ?
C78 C77 C76 122.1(7) . . ?
C78 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
C79 C78 C77 118.4(8) . . ?
C79 C78 H78 120.8 . . ?
C77 C78 H78 120.8 . . ?
C78 C79 C80 119.3(7) . . ?
C78 C79 H79 120.3 . . ?
C80 C79 H79 120.3 . . ?
N4 C80 C79 122.5(7) . . ?
N4 C80 H80 118.8 . . ?
C79 C80 H80 118.8 . . ?
C47 N1 C43 119.3(5) . . ?
C47 N1 Ir1 124.9(4) . . ?
C43 N1 Ir1 115.8(4) . . ?
C54 N2 C58 119.0(5) . . ?
C54 N2 Ir1 116.5(4) . . ?
C58 N2 Ir1 124.4(4) . . ?
C69 N3 C65 118.9(5) . . ?
C69 N3 Ir2 125.3(4) . . ?
C65 N3 Ir2 115.7(4) . . ?
C80 N4 C76 119.9(6) . . ?
C80 N4 Ir2 124.7(4) . . ?
C76 N4 Ir2 115.4(4) . . ?
C5 O1 C9 117.4(5) . . ?
C14 O2 C18 116.2(9) . . ?
C32 O3 C36 117.9(5) . . ?
C23 O4 C27 116.4(6) . . ?
Cl1 C81 Cl2 112.0(5) . . ?
Cl1 C81 H81A 109.2 . . ?
Cl2 C81 H81A 109.2 . . ?
Cl1 C81 H81B 109.2 . . ?
Cl2 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1444008'
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_date             2016-01-15T18:06:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C80 H60 Cu2 Ir2 N4 O4'
_chemical_formula_sum            'C80 H60 Cu2 Ir2 N4 O4'
_chemical_formula_weight         1652.8
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_Int_Tables_number      82
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   17.5940(4)
_cell_length_b                   17.5940(4)
_cell_length_c                   21.0590(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6518.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(10)
_cell_measurement_reflns_used    30178
_cell_measurement_theta_min      3.606
_cell_measurement_theta_max      27.425
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3248

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.629
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.04892
_diffrn_orient_matrix_ub_12      -0.016185
_diffrn_orient_matrix_ub_13      -0.020278
_diffrn_orient_matrix_ub_21      -0.025233
_diffrn_orient_matrix_ub_22      0.000127
_diffrn_orient_matrix_ub_23      -0.042725
_diffrn_orient_matrix_ub_31      0.014563
_diffrn_orient_matrix_ub_32      0.054589
_diffrn_orient_matrix_ub_33      -0.005913
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_number            50034
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.606
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_coverage         0.944
_reflns_number_total             7407
_reflns_number_gt                6226
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+9.1913P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7407
_refine_ls_number_parameters     436
_refine_ls_number_restraints     422
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.036(11)
_refine_diff_density_max         2.535
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.111

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 1.16648(2) 1.03944(2) 0.78795(2) 0.03372(11) Uani 1 1 d . U . . .
Cu1 Cu 1.02919(6) 0.92805(7) 0.76307(6) 0.0460(3) Uani 1 1 d . U . . .
O1 O 0.9700(7) 0.6301(6) 0.8156(7) 0.110(4) Uani 1 1 d . U . . .
N1 N 1.2217(4) 0.9843(4) 0.7146(4) 0.0390(16) Uani 1 1 d . U . . .
N2 N 1.1291(4) 1.1022(4) 0.8636(4) 0.0350(16) Uani 1 1 d . U . . .
C1 C 1.1188(5) 0.9383(6) 0.8201(5) 0.038(2) Uani 1 1 d . U . . .
C1AA C 1.2859(5) 1.0191(5) 0.8956(5) 0.037(2) Uani 1 1 d . U . . .
H1AA H 1.2523 1.0442 0.9225 0.045 Uiso 1 1 calc R U . . .
C2 C 1.0914(5) 0.8781(6) 0.8374(5) 0.039(2) Uani 1 1 d . U . . .
C3 C 1.0762(6) 0.8023(6) 0.8607(5) 0.046(2) Uani 1 1 d . U . . .
C4 C 1.1107(8) 0.7769(8) 0.9148(6) 0.065(3) Uani 1 1 d . U . . .
H4 H 1.1438 0.8078 0.9376 0.078 Uiso 1 1 calc R U . . .
C4AA C 1.2658(4) 1.0083(5) 0.8331(5) 0.0310(18) Uani 1 1 d . U . . .
C5AA C 1.0943(10) 0.7019(8) 0.9349(7) 0.083(4) Uani 1 1 d . U . . .
H5AA H 1.1155 0.6838 0.9724 0.1 Uiso 1 1 calc R U . . .
C6 C 1.0490(10) 0.6571(9) 0.9010(8) 0.086(4) Uani 1 1 d . U . . .
H6 H 1.0412 0.6075 0.9148 0.103 Uiso 1 1 calc R U . . .
C6AA C 1.0287(6) 0.7547(6) 0.8270(6) 0.054(3) Uani 1 1 d . U . . .
H6AA H 1.0057 0.7719 0.7899 0.065 Uiso 1 1 calc R U . . .
C7 C 1.0146(9) 0.6799(7) 0.8485(8) 0.077(3) Uani 1 1 d . U . . .
C9 C 0.9428(12) 0.6528(12) 0.7569(13) 0.138(8) Uani 1 1 d . U . . .
H9A H 0.9124 0.6129 0.7389 0.207 Uiso 1 1 calc R U . . .
H9B H 0.9123 0.6977 0.7619 0.207 Uiso 1 1 calc R U . . .
H9C H 0.9848 0.6636 0.7292 0.207 Uiso 1 1 calc R U . . .
C10 C 1.0788(5) 1.0768(6) 0.7290(5) 0.046(2) Uani 1 1 d . U . . .
C11 C 1.0396(6) 1.1089(8) 0.6900(6) 0.063(3) Uani 1 1 d . U . . .
C21 C 1.3562(5) 0.9931(5) 0.9201(5) 0.042(2) Uani 1 1 d . U . . .
H21 H 1.3685 1 0.9627 0.05 Uiso 1 1 calc R U . . .
C22 C 1.4070(5) 0.9567(5) 0.8788(6) 0.044(2) Uani 1 1 d . U . . .
H22 H 1.4537 0.9398 0.8939 0.053 Uiso 1 1 calc R U . . .
C23 C 1.3882(5) 0.9458(5) 0.8164(5) 0.039(2) Uani 1 1 d . U . . .
H23 H 1.4221 0.9217 0.7892 0.046 Uiso 1 1 calc R U . . .
C24 C 1.3179(4) 0.9711(4) 0.7938(5) 0.0344(18) Uani 1 1 d . U . . .
C25 C 1.2931(5) 0.9584(5) 0.7275(5) 0.038(2) Uani 1 1 d . U . . .
C26 C 1.3354(6) 0.9217(6) 0.6802(5) 0.043(2) Uani 1 1 d . U . . .
H26 H 1.3846 0.9052 0.6888 0.052 Uiso 1 1 calc R U . . .
C27 C 1.3049(6) 0.9102(7) 0.6220(6) 0.056(3) Uani 1 1 d . U . . .
H27 H 1.3328 0.8851 0.5909 0.067 Uiso 1 1 calc R U . . .
C28 C 1.2317(7) 0.9357(8) 0.6085(6) 0.068(3) Uani 1 1 d . U . . .
H28 H 1.2096 0.928 0.5689 0.082 Uiso 1 1 calc R U . . .
C29 C 1.1927(6) 0.9737(7) 0.6575(6) 0.056(3) Uani 1 1 d . U . . .
H29 H 1.1442 0.9921 0.6493 0.067 Uiso 1 1 calc R U . . .
C30 C 1.2169(5) 1.1433(5) 0.7673(5) 0.0357(19) Uani 1 1 d . U . . .
C32 C 1.2589(5) 1.1637(5) 0.7145(6) 0.045(2) Uani 1 1 d . U . . .
H32 H 1.2669 1.1285 0.6822 0.054 Uiso 1 1 calc R U . . .
C33 C 1.2895(5) 1.2366(6) 0.7092(7) 0.053(3) Uani 1 1 d . U . . .
H33 H 1.3174 1.2499 0.6734 0.064 Uiso 1 1 calc R U . . .
C34 C 1.2783(7) 1.2888(6) 0.7568(6) 0.059(3) Uani 1 1 d . U . . .
H34 H 1.2999 1.3369 0.7534 0.071 Uiso 1 1 calc R U . . .
C35 C 1.2365(6) 1.2715(6) 0.8085(6) 0.052(3) Uani 1 1 d . U . . .
H35 H 1.2285 1.3078 0.8399 0.062 Uiso 1 1 calc R U . . .
C37 C 1.2047(5) 1.1978(6) 0.8150(5) 0.045(2) Uani 1 1 d . U . . .
C38 C 1.1565(5) 1.1755(5) 0.8670(5) 0.040(2) Uani 1 1 d . U . . .
C39 C 1.1377(6) 1.2218(6) 0.9189(5) 0.049(2) Uani 1 1 d . U . . .
H39 H 1.1574 1.2707 0.922 0.059 Uiso 1 1 calc R U . . .
C40 C 1.0897(6) 1.1942(6) 0.9652(6) 0.053(3) Uani 1 1 d . U . . .
H40 H 1.0767 1.2248 0.9996 0.063 Uiso 1 1 calc R U . . .
C41 C 1.0616(6) 1.1226(6) 0.9608(5) 0.046(2) Uani 1 1 d . U . . .
H41 H 1.0291 1.1038 0.9919 0.055 Uiso 1 1 calc R U . . .
C42 C 1.0814(5) 1.0781(6) 0.9101(5) 0.042(2) Uani 1 1 d . U . . .
H42 H 1.0614 1.0293 0.9074 0.05 Uiso 1 1 calc R U . . .
O2A O 0.8627(11) 1.2128(18) 0.5358(10) 0.195(12) Uani 0.75 1 d . U P A 2
C16A C 0.9344(8) 1.2120(12) 0.5591(8) 0.124(10) Uani 0.75 1 d G U P A 2
C17A C 0.9478(7) 1.1643(9) 0.6106(7) 0.106(6) Uiso 0.75 1 d G . P A 2
H17A H 0.91 1.1313 0.6245 0.127 Uiso 0.75 1 calc R U P A 2
C12A C 1.0178(7) 1.1659(7) 0.6412(6) 0.055(4) Uani 0.75 1 d G U P A 2
C13A C 1.0743(7) 1.2153(11) 0.6204(9) 0.186(18) Uani 0.75 1 d G U P A 2
H13A H 1.1211 1.2164 0.641 0.223 Uiso 0.75 1 calc R U P A 2
C14A C 1.0608(10) 1.2629(13) 0.5690(10) 0.183(16) Uani 0.75 1 d G U P A 2
H14A H 1.0986 1.2959 0.5551 0.219 Uiso 0.75 1 calc R U P A 2
C15A C 0.9909(11) 1.2613(12) 0.5384(9) 0.173(15) Uani 0.75 1 d G U P A 2
H15A H 0.9819 1.2932 0.504 0.207 Uiso 0.75 1 calc R U P A 2
C18A C 0.8513(17) 1.248(3) 0.4754(13) 0.204(19) Uani 0.75 1 d . U P A 2
H18A H 0.7985 1.2447 0.4641 0.305 Uiso 0.75 1 calc R U P A 2
H18B H 0.8664 1.3001 0.4775 0.305 Uiso 0.75 1 calc R U P A 2
H18C H 0.8812 1.2219 0.444 0.305 Uiso 0.75 1 calc R U P A 2
O2B O 0.931(3) 1.269(3) 0.549(3) 0.106(6) Uiso 0.25 1 d D . P A -1
C12B C 1.0035(18) 1.109(3) 0.6191(15) 0.063(10) Uani 0.25 1 d G U P A -1
C13B C 1.001(2) 1.055(2) 0.571(2) 0.098(17) Uani 0.25 1 d G U P A -1
H13B H 1.0227 1.0075 0.5773 0.118 Uiso 0.25 1 calc R U P A -1
C14B C 0.964(3) 1.071(3) 0.5142(17) 0.093(15) Uani 0.25 1 d G U P A -1
H14B H 0.9622 1.0351 0.4822 0.112 Uiso 0.25 1 calc R U P A -1
C15B C 0.931(2) 1.142(3) 0.5051(17) 0.098(16) Uani 0.25 1 d G U P A -1
H15B H 0.9068 1.1533 0.4669 0.118 Uiso 0.25 1 calc R U P A -1
C16B C 0.934(3) 1.197(2) 0.553(2) 0.106(6) Uiso 0.25 1 d G U P A -1
C17B C 0.970(3) 1.180(2) 0.610(2) 0.106(6) Uiso 0.25 1 d G U P A -1
H17B H 0.9723 1.2164 0.6419 0.127 Uiso 0.25 1 calc R U P A -1
C18B C 0.973(5) 1.299(6) 0.601(4) 0.15(4) Uiso 0.25 1 d D . P A -1
H18E H 0.9717 1.3531 0.5993 0.227 Uiso 0.25 1 calc R U P A -1
H18D H 0.9499 1.2815 0.6397 0.227 Uiso 0.25 1 calc R U P A -1
H18F H 1.0242 1.2811 0.5987 0.227 Uiso 0.25 1 calc R U P A -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 N2 2.047(8) . ?
Ir1 C4AA 2.063(9) . ?
Ir1 N1 2.066(8) . ?
Ir1 C30 2.077(9) . ?
Ir1 C1 2.080(10) . ?
Ir1 C10 2.086(10) . ?
Cu1 C1 1.991(10) . ?
Cu1 C10 2.032(9) 2_775 ?
Cu1 C11 2.062(12) 2_775 ?
Cu1 C2 2.102(10) . ?
Cu1 Cu1 2.732(2) 2_775 ?
O1 C7 1.366(19) . ?
O1 C9 1.38(2) . ?
N1 C29 1.319(14) . ?
N1 C25 1.364(11) . ?
N2 C42 1.356(12) . ?
N2 C38 1.378(12) . ?
C1 C2 1.220(13) . ?
C1AA C4AA 1.375(14) . ?
C1AA C21 1.418(12) . ?
C1AA H1AA 0.93 . ?
C2 C3 1.445(15) . ?
C3 C4 1.365(16) . ?
C3 C6AA 1.381(16) . ?
C4 C5AA 1.416(19) . ?
C4 H4 0.93 . ?
C4AA C24 1.399(12) . ?
C5AA C6 1.33(2) . ?
C5AA H5AA 0.93 . ?
C6 C7 1.32(2) . ?
C6 H6 0.93 . ?
C6AA C7 1.413(18) . ?
C6AA H6AA 0.93 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.212(15) . ?
C10 Cu1 2.032(9) 2_775 ?
C11 C12A 1.487(15) . ?
C11 C12B 1.62(3) . ?
C11 Cu1 2.062(12) 2_775 ?
C21 C22 1.402(15) . ?
C21 H21 0.93 . ?
C22 C23 1.369(15) . ?
C22 H22 0.93 . ?
C23 C24 1.398(13) . ?
C23 H23 0.93 . ?
C24 C25 1.482(15) . ?
C25 C26 1.401(13) . ?
C26 C27 1.354(15) . ?
C26 H26 0.93 . ?
C27 C28 1.393(16) . ?
C27 H27 0.93 . ?
C28 C29 1.409(16) . ?
C28 H28 0.93 . ?
C29 H29 0.93 . ?
C30 C32 1.383(14) . ?
C30 C37 1.406(14) . ?
C32 C33 1.396(13) . ?
C32 H32 0.93 . ?
C33 C34 1.374(18) . ?
C33 H33 0.93 . ?
C34 C35 1.348(16) . ?
C34 H34 0.93 . ?
C35 C37 1.419(14) . ?
C35 H35 0.93 . ?
C37 C38 1.439(14) . ?
C38 C39 1.402(14) . ?
C39 C40 1.377(15) . ?
C39 H39 0.93 . ?
C40 C41 1.358(15) . ?
C40 H40 0.93 . ?
C41 C42 1.368(14) . ?
C41 H41 0.93 . ?
C42 H42 0.93 . ?
O2A C16A 1.35(2) . ?
O2A C18A 1.43(3) . ?
C16A C17A 1.39 . ?
C16A C15A 1.39 . ?
C17A C12A 1.39 . ?
C17A H17A 0.93 . ?
C12A C13A 1.39 . ?
C13A C14A 1.39 . ?
C13A H13A 0.93 . ?
C14A C15A 1.39 . ?
C14A H14A 0.93 . ?
C15A H15A 0.93 . ?
C18A H18A 0.96 . ?
C18A H18B 0.96 . ?
C18A H18C 0.96 . ?
O2B C16B 1.28(6) . ?
O2B C18B 1.41(3) . ?
C12B C13B 1.39 . ?
C12B C17B 1.39 . ?
C13B C14B 1.39 . ?
C13B H13B 0.93 . ?
C14B C15B 1.39 . ?
C14B H14B 0.93 . ?
C15B C16B 1.39 . ?
C15B H15B 0.93 . ?
C16B C17B 1.39 . ?
C17B H17B 0.93 . ?
C18B H18E 0.96 . ?
C18B H18D 0.96 . ?
C18B H18F 0.96 . ?

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
N2 Ir1 C4AA 93.2(3) . . ?
N2 Ir1 N1 170.4(3) . . ?
C4AA Ir1 N1 79.7(3) . . ?
N2 Ir1 C30 80.0(3) . . ?
C4AA Ir1 C30 88.2(3) . . ?
N1 Ir1 C30 93.2(3) . . ?
N2 Ir1 C1 94.5(3) . . ?
C4AA Ir1 C1 88.0(3) . . ?
N1 Ir1 C1 91.8(3) . . ?
C30 Ir1 C1 173.1(4) . . ?
N2 Ir1 C10 93.2(4) . . ?
C4AA Ir1 C10 169.8(4) . . ?
N1 Ir1 C10 92.9(4) . . ?
C30 Ir1 C10 85.0(4) . . ?
C1 Ir1 C10 99.5(4) . . ?
C1 Cu1 C10 163.2(4) . 2_775 ?
C1 Cu1 C11 160.7(4) . 2_775 ?
C10 Cu1 C11 34.4(4) 2_775 2_775 ?
C1 Cu1 C2 34.6(4) . . ?
C10 Cu1 C2 137.0(4) 2_775 . ?
C11 Cu1 C2 136.8(5) 2_775 . ?
C1 Cu1 Cu1 102.3(3) . 2_775 ?
C10 Cu1 Cu1 71.8(3) 2_775 2_775 ?
C11 Cu1 Cu1 94.1(4) 2_775 2_775 ?
C2 Cu1 Cu1 125.7(3) . 2_775 ?
C7 O1 C9 117.9(14) . . ?
C29 N1 C25 119.3(9) . . ?
C29 N1 Ir1 124.5(7) . . ?
C25 N1 Ir1 116.3(7) . . ?
C42 N2 C38 118.1(8) . . ?
C42 N2 Ir1 126.3(6) . . ?
C38 N2 Ir1 115.6(6) . . ?
C2 C1 Cu1 77.7(6) . . ?
C2 C1 Ir1 178.1(9) . . ?
Cu1 C1 Ir1 101.6(5) . . ?
C4AA C1AA C21 121.9(9) . . ?
C4AA C1AA H1AA 119 . . ?
C21 C1AA H1AA 119 . . ?
C1 C2 C3 167.2(10) . . ?
C1 C2 Cu1 67.7(7) . . ?
C3 C2 Cu1 122.9(8) . . ?
C4 C3 C6AA 119.9(11) . . ?
C4 C3 C2 120.2(11) . . ?
C6AA C3 C2 119.8(11) . . ?
C3 C4 C5AA 117.6(14) . . ?
C3 C4 H4 121.2 . . ?
C5AA C4 H4 121.2 . . ?
C1AA C4AA C24 117.5(8) . . ?
C1AA C4AA Ir1 128.5(7) . . ?
C24 C4AA Ir1 114.0(7) . . ?
C6 C5AA C4 121.0(15) . . ?
C6 C5AA H5AA 119.5 . . ?
C4 C5AA H5AA 119.5 . . ?
C7 C6 C5AA 122.8(15) . . ?
C7 C6 H6 118.6 . . ?
C5AA C6 H6 118.6 . . ?
C3 C6AA C7 120.4(13) . . ?
C3 C6AA H6AA 119.8 . . ?
C7 C6AA H6AA 119.8 . . ?
C6 C7 O1 119.5(15) . . ?
C6 C7 C6AA 118.1(15) . . ?
O1 C7 C6AA 122.3(15) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Cu1 74.1(7) . 2_775 ?
C11 C10 Ir1 166.1(10) . . ?
Cu1 C10 Ir1 117.9(5) 2_775 . ?
C10 C11 C12A 158.4(13) . . ?
C10 C11 C12B 148(2) . . ?
C10 C11 Cu1 71.4(7) . 2_775 ?
C12A C11 Cu1 125.2(8) . 2_775 ?
C12B C11 Cu1 117.3(14) . 2_775 ?
C22 C21 C1AA 118.5(10) . . ?
C22 C21 H21 120.7 . . ?
C1AA C21 H21 120.7 . . ?
C23 C22 C21 120.5(9) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.7(9) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C4AA C24 C23 121.9(10) . . ?
C4AA C24 C25 115.8(8) . . ?
C23 C24 C25 122.3(9) . . ?
N1 C25 C26 120.2(9) . . ?
N1 C25 C24 114.1(8) . . ?
C26 C25 C24 125.7(8) . . ?
C27 C26 C25 120.1(9) . . ?
C27 C26 H26 120 . . ?
C25 C26 H26 120 . . ?
C26 C27 C28 120.2(11) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 116.9(11) . . ?
C27 C28 H28 121.5 . . ?
C29 C28 H28 121.5 . . ?
N1 C29 C28 123.2(10) . . ?
N1 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C32 C30 C37 118.6(9) . . ?
C32 C30 Ir1 128.7(8) . . ?
C37 C30 Ir1 112.6(6) . . ?
C30 C32 C33 120.6(11) . . ?
C30 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.1(11) . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
C35 C34 C33 121.0(11) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C37 120.0(11) . . ?
C34 C35 H35 120 . . ?
C37 C35 H35 120 . . ?
C30 C37 C35 119.6(9) . . ?
C30 C37 C38 116.6(9) . . ?
C35 C37 C38 123.7(10) . . ?
N2 C38 C39 120.0(9) . . ?
N2 C38 C37 114.9(9) . . ?
C39 C38 C37 125.0(9) . . ?
C40 C39 C38 119.5(10) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C39 120.1(10) . . ?
C41 C40 H40 120 . . ?
C39 C40 H40 120 . . ?
C40 C41 C42 119.4(10) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
N2 C42 C41 122.8(9) . . ?
N2 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C16A O2A C18A 117(2) . . ?
O2A C16A C17A 116.7(14) . . ?
O2A C16A C15A 123.0(15) . . ?
C17A C16A C15A 120 . . ?
C16A C17A C12A 120 . . ?
C16A C17A H17A 120 . . ?
C12A C17A H17A 120 . . ?
C13A C12A C17A 120 . . ?
C13A C12A C11 117.0(10) . . ?
C17A C12A C11 122.4(10) . . ?
C12A C13A C14A 120 . . ?
C12A C13A H13A 120 . . ?
C14A C13A H13A 120 . . ?
C15A C14A C13A 120 . . ?
C15A C14A H14A 120 . . ?
C13A C14A H14A 120 . . ?
C14A C15A C16A 120 . . ?
C14A C15A H15A 120 . . ?
C16A C15A H15A 120 . . ?
O2A C18A H18A 109.5 . . ?
O2A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
O2A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16B O2B C18B 107(6) . . ?
C13B C12B C17B 120 . . ?
C13B C12B C11 133(3) . . ?
C17B C12B C11 107(3) . . ?
C14B C13B C12B 120 . . ?
C14B C13B H13B 120 . . ?
C12B C13B H13B 120 . . ?
C13B C14B C15B 120 . . ?
C13B C14B H14B 120 . . ?
C15B C14B H14B 120 . . ?
C16B C15B C14B 120 . . ?
C16B C15B H15B 120 . . ?
C14B C15B H15B 120 . . ?
O2B C16B C15B 129(4) . . ?
O2B C16B C17B 107(4) . . ?
C15B C16B C17B 120 . . ?
C16B C17B C12B 120 . . ?
C16B C17B H17B 120 . . ?
C12B C17B H17B 120 . . ?
O2B C18B H18E 109.5 . . ?
O2B C18B H18D 109.5 . . ?
H18E C18B H18D 109.5 . . ?
O2B C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?

# END of CIF
