#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:48:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178724 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/35/4083503.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_4083503
loop_
_publ_author_name
'Han, Ying-Feng'
'Lin, Yue-Jian'
'Jia, Wei-Guo'
'Jin, Guo-Xin'
_publ_section_title
;
 Synthesis, Characterization, and Electrochemical Properties of Molecular
 Rectangles of Half-Sandwich Iridium Complexes Containing Bridging
 Chloranilate Ligands†
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4088
_journal_paper_doi               10.1021/om800426e
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C80 H80 Cl4 F12 Ir4 N4 O20 S4'
_chemical_formula_weight         2684.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.330(11)
_cell_angle_beta                 101.033(8)
_cell_angle_gamma                99.267(8)
_cell_formula_units_Z            1
_cell_length_a                   8.430(5)
_cell_length_b                   16.397(10)
_cell_length_c                   21.769(13)
_cell_measurement_reflns_used    994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.845
_cell_measurement_theta_min      2.979
_cell_volume                     2807(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11605
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.99
_diffrn_standards_decay_%        9.88
_exptl_absorpt_coefficient_mu    4.972
_exptl_absorpt_correction_T_max  0.6362
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.346
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                5859
_reflns_number_total             9659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800426e-file001.cif
_cod_data_source_block           compound_5e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir 0.04442(5) 0.88294(3) 0.63695(2) 0.03739(15) Uani 1 1 d .
Ir2 Ir 0.36813(6) 0.51775(3) 0.78346(2) 0.04150(16) Uani 1 1 d .
N1 N 0.1133(13) 0.9656(6) 0.7298(4) 0.044(2) Uani 1 1 d .
O1 O -0.0274(8) 0.7892(5) 0.6842(4) 0.0403(19) Uani 1 1 d .
O2 O 0.2627(9) 0.8382(5) 0.6645(4) 0.044(2) Uani 1 1 d .
O3 O 0.4489(9) 0.6236(5) 0.7474(4) 0.044(2) Uani 1 1 d .
O4 O 0.1582(9) 0.5766(5) 0.7701(4) 0.045(2) Uani 1 1 d .
Cl1 Cl 0.5660(4) 0.7663(3) 0.6933(2) 0.0723(11) Uani 1 1 d .
Cl2 Cl -0.1413(4) 0.6521(3) 0.7450(2) 0.0768(12) Uani 1 1 d .
C1 C 0.0800(13) 0.7484(7) 0.7013(5) 0.035(3) Uani 1 1 d .
C2 C 0.2483(14) 0.7770(7) 0.6900(5) 0.038(3) Uani 1 1 d .
C3 C 0.3731(13) 0.7333(8) 0.7072(6) 0.044(3) Uani 1 1 d .
C4 C 0.3421(14) 0.6654(7) 0.7334(5) 0.037(3) Uani 1 1 d .
C5 C 0.1759(13) 0.6393(7) 0.7455(5) 0.037(3) Uani 1 1 d .
C6 C 0.0510(15) 0.6797(8) 0.7299(6) 0.051(3) Uani 1 1 d .
C7 C 0.0068(18) 0.9824(11) 0.7669(8) 0.089(6) Uani 1 1 d .
H7 H -0.1011 0.9501 0.7520 0.106 Uiso 1 1 calc R
C8 C 0.045(2) 1.0431(14) 0.8249(9) 0.124(8) Uani 1 1 d .
H8 H -0.0355 1.0500 0.8485 0.148 Uiso 1 1 calc R
C9 C 0.197(2) 1.0931(11) 0.8481(8) 0.080(5) Uani 1 1 d .
C10 C 0.3057(16) 1.0810(9) 0.8092(7) 0.066(4) Uani 1 1 d .
H10 H 0.4088 1.1181 0.8213 0.079 Uiso 1 1 calc R
C11 C 0.266(2) 1.0133(11) 0.7510(8) 0.086(5) Uani 1 1 d .
H11 H 0.3458 1.0026 0.7280 0.104 Uiso 1 1 calc R
C12 C 0.244(3) 1.1610(13) 0.9098(8) 0.108(7) Uani 1 1 d .
H12 H 0.1585 1.1712 0.9302 0.129 Uiso 1 1 calc R
C19 C -0.1618(15) 0.9132(9) 0.5801(6) 0.054(3) Uani 1 1 d .
C20 C -0.0155(14) 0.9758(8) 0.5869(6) 0.048(3) Uani 1 1 d .
C21 C 0.0923(15) 0.9330(9) 0.5599(6) 0.050(3) Uani 1 1 d .
C22 C 0.0190(16) 0.8418(9) 0.5340(6) 0.052(3) Uani 1 1 d .
C23 C -0.1393(17) 0.8324(8) 0.5465(6) 0.054(4) Uani 1 1 d .
C24 C -0.3220(16) 0.9269(11) 0.5976(8) 0.092(6) Uani 1 1 d .
H24A H -0.3912 0.9405 0.5625 0.138 Uiso 1 1 calc R
H24B H -0.2991 0.9734 0.6362 0.138 Uiso 1 1 calc R
H24C H -0.3777 0.8756 0.6051 0.138 Uiso 1 1 calc R
C25 C 0.013(2) 1.0719(9) 0.6176(8) 0.079(5) Uani 1 1 d .
H25A H 0.1294 1.0960 0.6320 0.119 Uiso 1 1 calc R
H25B H -0.0370 1.0816 0.6541 0.119 Uiso 1 1 calc R
H25C H -0.0363 1.0986 0.5861 0.119 Uiso 1 1 calc R
C26 C 0.2674(17) 0.9742(10) 0.5545(7) 0.075(4) Uani 1 1 d .
H26A H 0.2580 1.0166 0.5309 0.112 Uiso 1 1 calc R
H26B H 0.3150 0.9305 0.5320 0.112 Uiso 1 1 calc R
H26C H 0.3368 1.0007 0.5973 0.112 Uiso 1 1 calc R
C27 C 0.099(2) 0.7783(10) 0.4996(7) 0.092(6) Uani 1 1 d .
H27A H 0.2109 0.7864 0.5234 0.138 Uiso 1 1 calc R
H27B H 0.0975 0.7853 0.4569 0.138 Uiso 1 1 calc R
H27C H 0.0395 0.7216 0.4960 0.138 Uiso 1 1 calc R
C28 C -0.267(2) 0.7497(11) 0.5281(8) 0.095(6) Uani 1 1 d .
H28A H -0.3256 0.7378 0.4835 0.143 Uiso 1 1 calc R
H28B H -0.3439 0.7550 0.5555 0.143 Uiso 1 1 calc R
H28C H -0.2134 0.7036 0.5337 0.143 Uiso 1 1 calc R
C29 C 0.2527(18) 0.3945(8) 0.7183(7) 0.061(4) Uani 1 1 d .
C30 C 0.409(2) 0.4203(9) 0.7081(6) 0.072(4) Uani 1 1 d .
C31 C 0.5323(18) 0.4339(9) 0.7692(7) 0.067(4) Uani 1 1 d .
C32 C 0.4376(14) 0.4115(7) 0.8148(6) 0.047(3) Uani 1 1 d .
C33 C 0.2688(16) 0.3903(9) 0.7828(7) 0.060(4) Uani 1 1 d .
C34 C 0.091(3) 0.3699(11) 0.6690(8) 0.139(10) Uani 1 1 d .
H34A H 0.0279 0.3174 0.6722 0.209 Uiso 1 1 calc R
H34B H 0.1108 0.3619 0.6263 0.209 Uiso 1 1 calc R
H34C H 0.0305 0.4145 0.6770 0.209 Uiso 1 1 calc R
C35 C 0.465(3) 0.4363(12) 0.6514(8) 0.116(7) Uani 1 1 d .
H35A H 0.5746 0.4267 0.6536 0.174 Uiso 1 1 calc R
H35B H 0.4641 0.4947 0.6508 0.174 Uiso 1 1 calc R
H35C H 0.3911 0.3982 0.6125 0.174 Uiso 1 1 calc R
C36 C 0.7193(17) 0.4539(10) 0.7845(9) 0.100(6) Uani 1 1 d .
H36A H 0.7623 0.4725 0.8308 0.150 Uiso 1 1 calc R
H36B H 0.7572 0.4987 0.7657 0.150 Uiso 1 1 calc R
H36C H 0.7571 0.4034 0.7668 0.150 Uiso 1 1 calc R
C37 C 0.5136(19) 0.4110(11) 0.8832(7) 0.091(5) Uani 1 1 d .
H37A H 0.4431 0.4292 0.9111 0.136 Uiso 1 1 calc R
H37B H 0.6202 0.4494 0.8983 0.136 Uiso 1 1 calc R
H37C H 0.5259 0.3540 0.8839 0.136 Uiso 1 1 calc R
C38 C 0.127(2) 0.3590(11) 0.8096(9) 0.107(6) Uani 1 1 d .
H38A H 0.0391 0.3881 0.7993 0.161 Uiso 1 1 calc R
H38B H 0.1629 0.3704 0.8559 0.161 Uiso 1 1 calc R
H38C H 0.0870 0.2983 0.7907 0.161 Uiso 1 1 calc R
S1 S 0.5869(12) 0.1985(6) 0.6276(5) 0.184(3) Uani 1 1 d .
O5 O 0.617(2) 0.1333(10) 0.5880(8) 0.158(7) Uani 1 1 d .
O6 O 0.6753(19) 0.2849(8) 0.6382(9) 0.151(6) Uani 1 1 d .
O7 O 0.4094(18) 0.2016(12) 0.6349(17) 0.313(18) Uani 1 1 d .
C39 C 0.620(2) 0.1780(12) 0.7077(8) 0.066(4) Uiso 1 1 d .
F1 F 0.566(2) 0.0975(9) 0.7041(7) 0.185(7) Uani 1 1 d .
F2 F 0.782(3) 0.1824(10) 0.7232(8) 0.231(9) Uani 1 1 d .
F3 F 0.613(3) 0.2398(11) 0.7571(10) 0.244(9) Uani 1 1 d .
S2 S 0.9688(9) 0.5463(6) 0.0002(4) 0.102(3) Uani 0.50 1 d P
O8 O 1.0776(18) 0.6105(10) 0.0512(7) 0.169(6) Uani 0.50 1 d P
O9 O 0.9528(17) 0.5651(11) -0.0583(7) 0.162(6) Uani 0.50 1 d P
O10 O 0.8093(14) 0.5352(11) 0.0159(6) 0.152(6) Uani 0.50 1 d P
C40 C 0.9688(9) 0.5463(6) 0.0002(4) 0.102(3) Uani 0.50 1 d P
F4 F 1.0776(18) 0.6105(10) 0.0512(7) 0.169(6) Uani 0.50 1 d P
F5 F 0.9528(17) 0.5651(11) -0.0583(7) 0.162(6) Uani 0.50 1 d P
F6 F 0.8093(14) 0.5352(11) 0.0159(6) 0.152(6) Uani 0.50 1 d P
N2 N 0.5503(13) 1.3913(6) 1.1248(4) 0.045(3) Uani 1 1 d .
C13 C 0.387(2) 1.2079(10) 0.9390(7) 0.089(6) Uani 1 1 d .
H13 H 0.4713 1.1977 0.9181 0.107 Uiso 1 1 calc R
C16 C 0.440(3) 1.2777(9) 1.0029(6) 0.079(5) Uani 1 1 d .
C15 C 0.604(2) 1.3211(10) 1.0246(7) 0.084(5) Uani 1 1 d .
H15 H 0.6800 1.3105 0.9995 0.100 Uiso 1 1 calc R
C14 C 0.6514(18) 1.3808(9) 1.0848(6) 0.060(4) Uani 1 1 d .
H14 H 0.7578 1.4148 1.0978 0.072 Uiso 1 1 calc R
C18 C 0.3895(17) 1.3439(10) 1.1064(7) 0.068(4) Uani 1 1 d .
H18 H 0.3161 1.3511 1.1331 0.082 Uiso 1 1 calc R
C17 C 0.345(2) 1.2868(9) 1.0476(7) 0.073(5) Uani 1 1 d .
H17 H 0.2418 1.2502 1.0363 0.087 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Ir1 C21 117.8(5) . .
N1 Ir1 O1 84.3(4) . .
C21 Ir1 O1 157.7(4) . .
N1 Ir1 O2 85.7(3) . .
C21 Ir1 O2 101.8(4) . .
O1 Ir1 O2 75.6(3) . .
N1 Ir1 C19 110.4(5) . .
C21 Ir1 C19 64.3(5) . .
O1 Ir1 C19 112.5(4) . .
O2 Ir1 C19 162.2(4) . .
N1 Ir1 C20 96.7(4) . .
C21 Ir1 C20 37.7(5) . .
O1 Ir1 C20 150.0(4) . .
O2 Ir1 C20 134.3(4) . .
C19 Ir1 C20 39.2(4) . .
N1 Ir1 C22 157.8(5) . .
C21 Ir1 C22 40.0(5) . .
O1 Ir1 C22 117.8(4) . .
O2 Ir1 C22 96.9(4) . .
C19 Ir1 C22 65.3(5) . .
C20 Ir1 C22 65.8(5) . .
N1 Ir1 C23 147.7(5) . .
C21 Ir1 C23 64.4(5) . .
O1 Ir1 C23 98.9(4) . .
O2 Ir1 C23 126.4(4) . .
C19 Ir1 C23 38.7(5) . .
C20 Ir1 C23 64.9(5) . .
C22 Ir1 C23 38.2(5) . .
N2 Ir2 C31 111.6(5) 2_677 .
N2 Ir2 C33 116.6(5) 2_677 .
C31 Ir2 C33 66.3(5) . .
N2 Ir2 O3 84.3(3) 2_677 .
C31 Ir2 O3 106.9(4) . .
C33 Ir2 O3 159.1(5) . .
N2 Ir2 C30 151.1(6) 2_677 .
C31 Ir2 C30 40.4(5) . .
C33 Ir2 C30 64.9(6) . .
O3 Ir2 C30 96.8(5) . .
N2 Ir2 C29 154.9(6) 2_677 .
C31 Ir2 C29 66.1(6) . .
C33 Ir2 C29 38.5(5) . .
O3 Ir2 C29 120.7(5) . .
C30 Ir2 C29 38.2(5) . .
N2 Ir2 C32 96.7(4) 2_677 .
C31 Ir2 C32 40.2(5) . .
C33 Ir2 C32 38.6(5) . .
O3 Ir2 C32 144.8(4) . .
C30 Ir2 C32 66.1(5) . .
C29 Ir2 C32 64.9(5) . .
N2 Ir2 O4 85.8(3) 2_677 .
C31 Ir2 O4 162.5(5) . .
C33 Ir2 O4 105.1(4) . .
O3 Ir2 O4 75.5(3) . .
C30 Ir2 O4 122.5(5) . .
C29 Ir2 O4 97.4(4) . .
C32 Ir2 O4 139.7(4) . .
C11 N1 C7 116.9(12) . .
C11 N1 Ir1 118.9(9) . .
C7 N1 Ir1 123.6(9) . .
C1 O1 Ir1 116.3(7) . .
C2 O2 Ir1 116.4(7) . .
C4 O3 Ir2 115.4(7) . .
C5 O4 Ir2 115.4(7) . .
O1 C1 C6 124.3(10) . .
O1 C1 C2 115.8(9) . .
C6 C1 C2 119.9(9) . .
O2 C2 C3 125.8(11) . .
O2 C2 C1 115.5(9) . .
C3 C2 C1 118.7(10) . .
C4 C3 C2 120.8(10) . .
C4 C3 Cl1 121.0(8) . .
C2 C3 Cl1 118.2(9) . .
O3 C4 C3 122.3(10) . .
O3 C4 C5 118.0(9) . .
C3 C4 C5 119.7(9) . .
O4 C5 C6 122.5(11) . .
O4 C5 C4 115.6(9) . .
C6 C5 C4 121.9(10) . .
C5 C6 C1 119.0(11) . .
C5 C6 Cl2 122.7(9) . .
C1 C6 Cl2 118.3(9) . .
N1 C7 C8 124.8(15) . .
C9 C8 C7 120.4(16) . .
C8 C9 C10 116.1(15) . .
C8 C9 C12 122.8(17) . .
C10 C9 C12 121.0(16) . .
C9 C10 C11 122.0(14) . .
N1 C11 C10 119.4(13) . .
C13 C12 C9 128(2) . .
C23 C19 C20 107.7(11) . .
C23 C19 C24 123.3(13) . .
C20 C19 C24 128.7(13) . .
C23 C19 Ir1 71.5(7) . .
C20 C19 Ir1 70.6(6) . .
C24 C19 Ir1 128.2(9) . .
C21 C20 C19 107.1(12) . .
C21 C20 C25 126.8(12) . .
C19 C20 C25 126.0(12) . .
C21 C20 Ir1 70.0(7) . .
C19 C20 Ir1 70.2(6) . .
C25 C20 Ir1 125.7(9) . .
C20 C21 C22 110.6(12) . .
C20 C21 C26 126.3(13) . .
C22 C21 C26 123.1(12) . .
C20 C21 Ir1 72.3(7) . .
C22 C21 Ir1 71.4(7) . .
C26 C21 Ir1 124.8(8) . .
C23 C22 C21 105.0(12) . .
C23 C22 C27 130.3(13) . .
C21 C22 C27 124.7(13) . .
C23 C22 Ir1 71.2(7) . .
C21 C22 Ir1 68.6(7) . .
C27 C22 Ir1 126.6(10) . .
C22 C23 C19 109.5(11) . .
C22 C23 C28 126.1(14) . .
C19 C23 C28 124.4(14) . .
C22 C23 Ir1 70.6(7) . .
C19 C23 Ir1 69.8(7) . .
C28 C23 Ir1 125.5(9) . .
C30 C29 C33 109.3(12) . .
C30 C29 C34 127.1(16) . .
C33 C29 C34 123.6(17) . .
C30 C29 Ir2 70.9(8) . .
C33 C29 Ir2 70.1(8) . .
C34 C29 Ir2 127.8(11) . .
C29 C30 C35 132.4(16) . .
C29 C30 C31 108.2(12) . .
C35 C30 C31 119.4(17) . .
C29 C30 Ir2 70.9(8) . .
C35 C30 Ir2 124.0(12) . .
C31 C30 Ir2 69.2(7) . .
C32 C31 C30 105.4(13) . .
C32 C31 C36 123.2(13) . .
C30 C31 C36 130.9(14) . .
C32 C31 Ir2 70.7(7) . .
C30 C31 Ir2 70.4(7) . .
C36 C31 Ir2 129.5(11) . .
C33 C32 C31 107.7(12) . .
C33 C32 C37 128.0(13) . .
C31 C32 C37 124.3(12) . .
C33 C32 Ir2 69.9(7) . .
C31 C32 Ir2 69.2(7) . .
C37 C32 Ir2 126.9(10) . .
C29 C33 C32 109.4(12) . .
C29 C33 C38 123.9(14) . .
C32 C33 C38 126.4(14) . .
C29 C33 Ir2 71.4(8) . .
C32 C33 Ir2 71.5(7) . .
C38 C33 Ir2 128.2(11) . .
O5 S1 O6 122.6(13) . .
O5 S1 O7 120.9(15) . .
O6 S1 O7 108.0(11) . .
O5 S1 C39 106.7(12) . .
O6 S1 C39 105.5(11) . .
O7 S1 C39 85.1(14) . .
F1 C39 F3 121.3(16) . .
F1 C39 F2 99.8(17) . .
F3 C39 F2 98.0(17) . .
F1 C39 S1 112.1(13) . .
F3 C39 S1 117.4(16) . .
F2 C39 S1 102.9(14) . .
O9 S2 O8 113.3(11) . .
O9 S2 O10 109.1(9) . .
O8 S2 O10 107.4(11) . .
O9 S2 C40 113.1(11) . 2_765
O8 S2 C40 107.6(10) . 2_765
O10 S2 C40 105.9(10) . 2_765
O9 S2 S2 113.1(11) . 2_765
O8 S2 S2 107.6(10) . 2_765
O10 S2 S2 105.9(10) . 2_765
C40 S2 S2 0.0(6) 2_765 2_765
C14 N2 C18 120.6(10) . .
C14 N2 Ir2 120.5(9) . 2_677
C18 N2 Ir2 118.9(8) . 2_677
C12 C13 C16 129(2) . .
C17 C16 C15 116.3(14) . .
C17 C16 C13 123.0(17) . .
C15 C16 C13 118.9(17) . .
C14 C15 C16 117.9(16) . .
N2 C14 C15 122.5(14) . .
C17 C18 N2 116.0(13) . .
C18 C17 C16 125.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 2.072(9) .
Ir1 C21 2.107(12) .
Ir1 O1 2.111(7) .
Ir1 O2 2.121(7) .
Ir1 C19 2.130(12) .
Ir1 C20 2.136(10) .
Ir1 C22 2.145(12) .
Ir1 C23 2.152(11) .
Ir2 N2 2.111(8) 2_677
Ir2 C31 2.117(12) .
Ir2 C33 2.117(13) .
Ir2 O3 2.132(7) .
Ir2 C30 2.134(13) .
Ir2 C29 2.135(13) .
Ir2 C32 2.138(11) .
Ir2 O4 2.152(7) .
N1 C11 1.326(17) .
N1 C7 1.337(17) .
O1 C1 1.260(11) .
O2 C2 1.255(12) .
O3 C4 1.250(11) .
O4 C5 1.267(12) .
Cl1 C3 1.735(11) .
Cl2 C6 1.725(12) .
C1 C6 1.417(15) .
C1 C2 1.505(15) .
C2 C3 1.405(14) .
C3 C4 1.375(15) .
C4 C5 1.487(15) .
C5 C6 1.361(15) .
C7 C8 1.36(2) .
C8 C9 1.34(2) .
C9 C10 1.372(19) .
C9 C12 1.47(2) .
C10 C11 1.420(19) .
C12 C13 1.28(2) .
C19 C23 1.420(18) .
C19 C20 1.431(17) .
C19 C24 1.508(17) .
C20 C21 1.373(16) .
C20 C25 1.523(17) .
C21 C22 1.455(18) .
C21 C26 1.558(18) .
C22 C23 1.404(18) .
C22 C27 1.468(19) .
C23 C28 1.508(18) .
C29 C30 1.40(2) .
C29 C33 1.402(19) .
C29 C34 1.50(2) .
C30 C35 1.46(2) .
C30 C31 1.467(19) .
C31 C32 1.461(18) .
C31 C36 1.512(18) .
C32 C33 1.408(17) .
C32 C37 1.507(17) .
C33 C38 1.50(2) .
S1 O5 1.301(14) .
S1 O6 1.435(13) .
S1 O7 1.542(17) .
S1 C39 1.828(18) .
C39 F1 1.31(2) .
C39 F3 1.32(2) .
C39 F2 1.33(2) .
S2 O9 1.366(13) .
S2 O8 1.394(14) .
S2 O10 1.442(13) .
S2 C40 1.684(18) 2_765
S2 S2 1.684(18) 2_765
N2 C14 1.333(15) .
N2 C18 1.382(16) .
N2 Ir2 2.111(8) 2_677
C13 C16 1.519(19) .
C16 C17 1.37(2) .
C16 C15 1.39(2) .
C15 C14 1.385(18) .
C18 C17 1.344(17) .
