#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:59:32 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177828 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/80/7038062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7038062
loop_
_publ_author_name
'Fernández-Cestau, Julio'
'Giménez, Nora'
'Lalinde, Elena'
'Montaño, Patricia'
'Moreno, M. Teresa'
'Sánchez, Sergio'
'Weber, Michael D.'
'Costa, Rubén D'
_publ_section_title
;
 Alkynyl bridged cyclometalated Ir2M2 clusters: impact of the heterometal
 in the photo- and electro-luminescence properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3251
_journal_page_last               3255
_journal_paper_doi               10.1039/c5dt04027b
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C80 H60 Cu2 Ir2 N4 O4'
_chemical_formula_sum            'C80 H60 Cu2 Ir2 N4 O4'
_chemical_formula_weight         1652.8
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-01-15T18:06:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-01-18 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5940(4)
_cell_length_b                   17.5940(4)
_cell_length_c                   21.0590(7)
_cell_measurement_reflns_used    30178
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      27.425
_cell_measurement_theta_min      3.606
_cell_measurement_wavelength     0.71073
_cell_volume                     6518.8(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50034
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_min         3.606
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.769
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.535
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.036(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7407
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+9.1913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.944
_reflns_friedel_fraction_full    0.998
_reflns_friedel_fraction_max     0.998
_reflns_number_gt                6226
_reflns_number_total             7407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04027b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7038060--7038062.cif.'
_cod_original_cell_volume        6518.8(4)
_cod_database_code               7038062
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'
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
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_
_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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
