#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:29:25 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/60/7046020.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_7046020
loop_
_publ_author_name
'Dang, Li-Long'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Controllable assembly of rectangular macrocycles bearing different
 numbers of unsaturated sites based on half-sandwich iridium fragments.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6378
_journal_page_last               6385
_journal_paper_doi               10.1039/c8dt00461g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C78 H110 F12 Ir6 N8 O24 S4'
_chemical_formula_weight         3053.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-29 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.386(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2426(10)
_cell_length_b                   12.2074(7)
_cell_length_c                   24.9090(14)
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.01
_cell_measurement_theta_min      3.14
_cell_volume                     5157.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37843
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.167
_diffrn_reflns_theta_min         3.138
_exptl_absorpt_coefficient_mu    10.694
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       prism
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.071
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         10906
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0633P)²+15.2413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9173
_reflns_number_total             10906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00461g2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7046019--7046024.cif.'
_cod_database_code               7046020
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.316
_shelx_estimated_absorpt_t_max   0.566
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.47350(2) 0.80782(2) 0.59611(2) 0.03089(9) Uani 1 1 d . . . . .
Ir2 Ir 0.74698(2) 0.60992(2) 0.55251(2) 0.03071(8) Uani 1 1 d . . . . .
Ir3 Ir 0.37770(2) 0.42551(2) 0.65886(2) 0.03314(9) Uani 1 1 d . . . . .
N1 N 0.4146(3) 0.6757(4) 0.5526(2) 0.0321(11) Uani 1 1 d . . . . .
N2 N 0.3250(3) 0.5077(4) 0.4940(2) 0.0330(11) Uani 1 1 d . . . . .
N3 N 0.4138(3) 0.5679(5) 0.6314(2) 0.0352(11) Uani 1 1 d . . . . .
H3 H 0.4410 0.6158 0.6536 0.042 Uiso 1 1 calc R U . . .
N4 N 0.3321(3) 0.4178(4) 0.5790(2) 0.0344(11) Uani 1 1 d . . . . .
H4 H 0.3030 0.3620 0.5650 0.041 Uiso 1 1 calc R U . . .
O1 O 0.5600(3) 0.6870(4) 0.62788(16) 0.0345(9) Uani 1 1 d . . . . .
O2 O 0.5472(2) 0.8036(4) 0.53612(17) 0.0338(9) Uani 1 1 d . . . . .
O3 O 0.6569(2) 0.7262(4) 0.51839(17) 0.0349(9) Uani 1 1 d . . . . .
O4 O 0.6630(3) 0.5994(4) 0.60639(17) 0.0352(9) Uani 1 1 d . . . . .
O5 O 0.9594(5) 0.5315(7) 0.3548(4) 0.097(2) Uani 1 1 d . . . . .
O6 O 0.9985(4) 0.3787(7) 0.3040(4) 0.093(3) Uani 1 1 d . . . . .
O7 O 0.8712(6) 0.4536(8) 0.2781(3) 0.114(3) Uani 1 1 d . . . . .
S1 S 0.93678(15) 0.4374(2) 0.32054(10) 0.0662(6) Uani 1 1 d . . . . .
F1 F 0.8802(6) 0.2494(6) 0.3411(3) 0.137(4) Uani 1 1 d . . . . .
F2 F 0.9598(7) 0.3268(9) 0.4097(3) 0.157(4) Uani 1 1 d . . . . .
F3 F 0.8397(6) 0.3827(9) 0.3847(4) 0.158(5) Uani 1 1 d . . . . .
C1 C 0.6095(3) 0.6695(5) 0.5980(2) 0.0304(12) Uani 1 1 d . . . . .
C2 C 0.6043(3) 0.7392(5) 0.5467(2) 0.0307(12) Uani 1 1 d . . . . .
C3 C 0.3946(4) 0.5863(5) 0.5782(2) 0.0335(13) Uani 1 1 d . . . . .
C4 C 0.3478(4) 0.5004(5) 0.5486(2) 0.0311(12) Uani 1 1 d . . . . .
C5 C 0.3457(4) 0.6011(5) 0.4687(2) 0.0352(13) Uani 1 1 d . . . . .
H5 H 0.3291 0.6091 0.4304 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3892(4) 0.6820(5) 0.4972(2) 0.0371(14) Uani 1 1 d . . . . .
H6 H 0.4024 0.7448 0.4781 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4756(4) 0.9829(5) 0.6057(3) 0.0383(14) Uani 1 1 d . . . . .
C8 C 0.3970(4) 0.9459(6) 0.5850(3) 0.0419(15) Uani 1 1 d . . . . .
C9 C 0.3743(5) 0.8749(6) 0.6256(3) 0.0475(17) Uani 1 1 d . . . . .
C10 C 0.4397(4) 0.8629(6) 0.6699(3) 0.0422(16) Uani 1 1 d . . . . .
C11 C 0.5034(4) 0.9327(5) 0.6578(3) 0.0406(15) Uani 1 1 d . . . . .
C12 C 0.5225(5) 1.0591(6) 0.5773(3) 0.0488(17) Uani 1 1 d . . . . .
H12A H 0.5177 1.0371 0.5390 0.073 Uiso 1 1 calc R U . . .
H12B H 0.5780 1.0563 0.5951 0.073 Uiso 1 1 calc R U . . .
H12C H 0.5026 1.1339 0.5792 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3436(5) 0.9845(7) 0.5339(3) 0.0542(19) Uani 1 1 d . . . . .
H13A H 0.3057 1.0375 0.5435 0.081 Uiso 1 1 calc R U . . .
H13B H 0.3152 0.9217 0.5153 0.081 Uiso 1 1 calc R U . . .
H13C H 0.3752 1.0193 0.5097 0.081 Uiso 1 1 calc R U . . .
C14 C 0.2962(5) 0.8174(8) 0.6219(5) 0.068(3) Uani 1 1 d . . . . .
H14A H 0.3043 0.7466 0.6407 0.102 Uiso 1 1 calc R U . . .
H14B H 0.2729 0.8054 0.5835 0.102 Uiso 1 1 calc R U . . .
H14C H 0.2607 0.8626 0.6392 0.102 Uiso 1 1 calc R U . . .
C15 C 0.4439(6) 0.7981(7) 0.7211(3) 0.056(2) Uani 1 1 d . . . . .
H15A H 0.4370 0.8472 0.7511 0.084 Uiso 1 1 calc R U . . .
H15B H 0.4953 0.7619 0.7300 0.084 Uiso 1 1 calc R U . . .
H15C H 0.4021 0.7428 0.7160 0.084 Uiso 1 1 calc R U . . .
C16 C 0.5815(5) 0.9463(7) 0.6937(3) 0.0550(19) Uani 1 1 d . . . . .
H16A H 0.6209 0.9659 0.6716 0.083 Uiso 1 1 calc R U . . .
H16B H 0.5967 0.8775 0.7130 0.083 Uiso 1 1 calc R U . . .
H16C H 0.5783 1.0046 0.7203 0.083 Uiso 1 1 calc R U . . .
C17 C 0.8461(4) 0.5558(6) 0.6096(3) 0.0441(16) Uani 1 1 d . . . . .
C18 C 0.8572(4) 0.5273(6) 0.5557(3) 0.0429(16) Uani 1 1 d . . . . .
C19 C 0.8556(4) 0.6256(7) 0.5232(3) 0.0464(17) Uani 1 1 d . . . . .
C20 C 0.8488(4) 0.7175(7) 0.5601(3) 0.0454(16) Uani 1 1 d . . . . .
C21 C 0.8421(4) 0.6757(7) 0.6120(3) 0.0479(17) Uani 1 1 d . . . . .
C22 C 0.8402(5) 0.4795(8) 0.6548(3) 0.058(2) Uani 1 1 d . . . . .
H22A H 0.8250 0.4067 0.6399 0.088 Uiso 1 1 calc R U . . .
H22B H 0.8003 0.5063 0.6751 0.088 Uiso 1 1 calc R U . . .
H22C H 0.8913 0.4749 0.6794 0.088 Uiso 1 1 calc R U . . .
C23 C 0.8674(5) 0.4168(7) 0.5355(4) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.9232 0.3963 0.5442 0.093 Uiso 1 1 calc R U . . .
H23B H 0.8496 0.4149 0.4959 0.093 Uiso 1 1 calc R U . . .
H23C H 0.8362 0.3650 0.5529 0.093 Uiso 1 1 calc R U . . .
C24 C 0.8711(5) 0.6361(9) 0.4664(3) 0.064(2) Uani 1 1 d . . . . .
H24A H 0.9281 0.6351 0.4671 0.097 Uiso 1 1 calc R U . . .
H24B H 0.8490 0.7053 0.4506 0.097 Uiso 1 1 calc R U . . .
H24C H 0.8463 0.5748 0.4443 0.097 Uiso 1 1 calc R U . . .
C25 C 0.8447(5) 0.8348(7) 0.5439(4) 0.061(2) Uani 1 1 d . . . . .
H25A H 0.8144 0.8756 0.5670 0.091 Uiso 1 1 calc R U . . .
H25B H 0.8189 0.8413 0.5056 0.091 Uiso 1 1 calc R U . . .
H25C H 0.8982 0.8649 0.5483 0.091 Uiso 1 1 calc R U . . .
C26 C 0.8304(6) 0.7389(9) 0.6616(4) 0.069(2) Uani 1 1 d . . . . .
H26A H 0.8810 0.7463 0.6866 0.104 Uiso 1 1 calc R U . . .
H26B H 0.7930 0.6998 0.6801 0.104 Uiso 1 1 calc R U . . .
H26C H 0.8095 0.8118 0.6506 0.104 Uiso 1 1 calc R U . . .
C27 C 0.4496(5) 0.3094(6) 0.7092(3) 0.0492(18) Uani 1 1 d . . . . .
C28 C 0.4421(5) 0.4061(6) 0.7416(3) 0.0480(18) Uani 1 1 d . . . . .
C29 C 0.3619(5) 0.4198(6) 0.7424(3) 0.0441(16) Uani 1 1 d . . . . .
C30 C 0.3174(5) 0.3301(6) 0.7116(3) 0.0445(16) Uani 1 1 d . . . . .
C31 C 0.3728(5) 0.2626(5) 0.6921(3) 0.0459(18) Uani 1 1 d . . . . .
C32 C 0.5253(6) 0.2661(8) 0.6969(4) 0.066(2) Uani 1 1 d . . . . .
H32A H 0.5463 0.2103 0.7239 0.099 Uiso 1 1 calc R U . . .
H32B H 0.5634 0.3261 0.6983 0.099 Uiso 1 1 calc R U . . .
H32C H 0.5161 0.2334 0.6604 0.099 Uiso 1 1 calc R U . . .
C33 C 0.5092(6) 0.4754(8) 0.7681(4) 0.067(2) Uani 1 1 d . . . . .
H33A H 0.4908 0.5506 0.7717 0.100 Uiso 1 1 calc R U . . .
H33B H 0.5506 0.4752 0.7458 0.100 Uiso 1 1 calc R U . . .
H33C H 0.5305 0.4460 0.8044 0.100 Uiso 1 1 calc R U . . .
C34 C 0.3242(6) 0.5087(7) 0.7711(3) 0.058(2) Uani 1 1 d . . . . .
H34A H 0.3177 0.4828 0.8072 0.087 Uiso 1 1 calc R U . . .
H34B H 0.2725 0.5271 0.7495 0.087 Uiso 1 1 calc R U . . .
H34C H 0.3579 0.5739 0.7750 0.087 Uiso 1 1 calc R U . . .
C35 C 0.2320(6) 0.3104(7) 0.7048(4) 0.066(2) Uani 1 1 d . . . . .
H35A H 0.2155 0.2611 0.6738 0.099 Uiso 1 1 calc R U . . .
H35B H 0.2038 0.3801 0.6980 0.099 Uiso 1 1 calc R U . . .
H35C H 0.2198 0.2768 0.7380 0.099 Uiso 1 1 calc R U . . .
C36 C 0.3542(7) 0.1610(7) 0.6586(3) 0.065(2) Uani 1 1 d . . . . .
H36A H 0.3606 0.0968 0.6826 0.098 Uiso 1 1 calc R U . . .
H36B H 0.3902 0.1552 0.6324 0.098 Uiso 1 1 calc R U . . .
H36C H 0.2998 0.1645 0.6389 0.098 Uiso 1 1 calc R U . . .
C37 C 0.9015(8) 0.3484(12) 0.3658(5) 0.097(4) Uani 1 1 d . . . . .
S2 S 0.7173(3) 0.6154(5) 0.8740(3) 0.0670(15) Uani 0.677(15) 1 d D U P A 1
O8 O 0.7736(9) 0.5204(13) 0.8897(6) 0.084(4) Uani 0.677(15) 1 d . U P A 1
O9 O 0.7469(13) 0.7079(11) 0.9026(7) 0.128(7) Uani 0.677(15) 1 d D U P A 1
O10 O 0.6392(8) 0.5868(18) 0.8745(6) 0.136(7) Uani 0.677(15) 1 d . U P A 1
C38 C 0.7210(13) 0.641(2) 0.8019(10) 0.084(5) Uani 0.677(15) 1 d . U P A 1
F4 F 0.6667(9) 0.7095(15) 0.7842(6) 0.120(5) Uani 0.677(15) 1 d . U P A 1
F5 F 0.7933(9) 0.6709(15) 0.7980(8) 0.126(6) Uani 0.677(15) 1 d . U P A 1
F6 F 0.7044(10) 0.5545(12) 0.7737(4) 0.124(5) Uani 0.677(15) 1 d . U P A 1
S2' S 0.7498(13) 0.6374(12) 0.8748(6) 0.099(5) Uani 0.323(15) 1 d D U P A 2
O8' O 0.740(2) 0.5245(18) 0.8691(16) 0.120(12) Uani 0.323(15) 1 d D U P A 2
O9' O 0.684(2) 0.691(4) 0.892(2) 0.19(2) Uani 0.323(15) 1 d D U P A 2
O10' O 0.8215(18) 0.692(3) 0.8825(16) 0.155(16) Uani 0.323(15) 1 d D U P A 2
C38' C 0.7223(18) 0.657(3) 0.8053(14) 0.087(9) Uani 0.323(15) 1 d D U P A 2
F4' F 0.7737(18) 0.616(2) 0.7758(9) 0.091(9) Uani 0.323(15) 1 d D U P A 2
F5' F 0.6541(19) 0.611(5) 0.7809(15) 0.24(2) Uani 0.323(15) 1 d D U P A 2
F6' F 0.713(3) 0.761(2) 0.7864(10) 0.133(12) Uani 0.323(15) 1 d D U P A 2
C39 C 0.908(2) 1.003(3) 0.4305(17) 0.303(19) Uiso 1 1 d D . . . .
O11 O 0.8614(12) 0.9047(14) 0.4054(6) 0.215(8) Uani 1 1 d D U . . .
O12 O 0.9815(9) 0.7720(9) 0.3595(5) 0.152(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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 C8 108.1(2) . .
N1 Ir1 O2 85.04(18) . .
C8 Ir1 O2 111.2(2) . .
N1 Ir1 C10 120.3(2) . .
C8 Ir1 C10 66.6(3) . .
O2 Ir1 C10 154.4(2) . .
N1 Ir1 C9 97.4(3) . .
C8 Ir1 C9 39.4(3) . .
O2 Ir1 C9 149.8(2) . .
C10 Ir1 C9 39.2(3) . .
N1 Ir1 O1 84.36(18) . .
C8 Ir1 O1 165.1(2) . .
O2 Ir1 O1 77.25(16) . .
C10 Ir1 O1 100.3(2) . .
C9 Ir1 O1 133.0(2) . .
N1 Ir1 C7 144.9(2) . .
C8 Ir1 C7 39.2(3) . .
O2 Ir1 C7 95.8(2) . .
C10 Ir1 C7 66.0(3) . .
C9 Ir1 C7 65.2(3) . .
O1 Ir1 C7 130.2(2) . .
N1 Ir1 C11 160.1(2) . .
C8 Ir1 C11 66.2(3) . .
O2 Ir1 C11 114.8(2) . .
C10 Ir1 C11 39.9(3) . .
C9 Ir1 C11 65.8(3) . .
O1 Ir1 C11 99.3(2) . .
C7 Ir1 C11 38.9(2) . .
N2 Ir2 C17 118.7(3) 3_666 .
N2 Ir2 C19 109.8(3) 3_666 .
C17 Ir2 C19 66.9(3) . .
N2 Ir2 C18 97.5(3) 3_666 .
C17 Ir2 C18 39.2(3) . .
C19 Ir2 C18 39.5(3) . .
N2 Ir2 O4 84.61(18) 3_666 .
C17 Ir2 O4 96.6(2) . .
C19 Ir2 O4 161.7(2) . .
C18 Ir2 O4 130.0(2) . .
N2 Ir2 C21 158.8(3) 3_666 .
C17 Ir2 C21 40.1(3) . .
C19 Ir2 C21 66.2(3) . .
C18 Ir2 C21 65.7(3) . .
O4 Ir2 C21 96.2(2) . .
N2 Ir2 O3 85.46(18) 3_666 .
C17 Ir2 O3 154.5(2) . .
C19 Ir2 O3 114.7(2) . .
C18 Ir2 O3 153.4(2) . .
O4 Ir2 O3 76.56(16) . .
C21 Ir2 O3 115.4(2) . .
N2 Ir2 C20 147.9(2) 3_666 .
C17 Ir2 C20 65.8(3) . .
C19 Ir2 C20 39.8(3) . .
C18 Ir2 C20 65.4(3) . .
O4 Ir2 C20 127.4(2) . .
C21 Ir2 C20 38.1(3) . .
O3 Ir2 C20 98.6(2) . .
N4 Ir3 N3 78.0(2) . .
N4 Ir3 C27 129.3(3) . .
N3 Ir3 C27 126.3(3) . .
N4 Ir3 C29 149.8(3) . .
N3 Ir3 C29 117.4(3) . .
C27 Ir3 C29 64.6(3) . .
N4 Ir3 C30 115.6(3) . .
N3 Ir3 C30 152.6(2) . .
C27 Ir3 C30 64.9(3) . .
C29 Ir3 C30 40.0(3) . .
N4 Ir3 C31 107.6(3) . .
N3 Ir3 C31 164.4(3) . .
C27 Ir3 C31 39.0(3) . .
C29 Ir3 C31 65.1(3) . .
C30 Ir3 C31 38.2(3) . .
N4 Ir3 C28 168.2(3) . .
N3 Ir3 C28 106.4(3) . .
C27 Ir3 C28 39.3(3) . .
C29 Ir3 C28 37.7(3) . .
C30 Ir3 C28 65.3(3) . .
C31 Ir3 C28 65.4(3) . .
C3 N1 C6 117.5(5) . .
C3 N1 Ir1 121.4(4) . .
C6 N1 Ir1 120.8(4) . .
C4 N2 C5 117.5(5) . .
C4 N2 Ir2 123.1(4) . 3_666
C5 N2 Ir2 119.2(4) . 3_666
C3 N3 Ir3 116.8(4) . .
C3 N3 H3 121.6 . .
Ir3 N3 H3 121.6 . .
C4 N4 Ir3 116.8(4) . .
C4 N4 H4 121.6 . .
Ir3 N4 H4 121.6 . .
C1 O1 Ir1 113.8(4) . .
C2 O2 Ir1 114.5(4) . .
C2 O3 Ir2 113.8(4) . .
C1 O4 Ir2 114.5(4) . .
O6 S1 O7 113.4(5) . .
O6 S1 O5 116.2(5) . .
O7 S1 O5 115.1(6) . .
O6 S1 C37 104.1(6) . .
O7 S1 C37 104.1(7) . .
O5 S1 C37 101.6(5) . .
O4 C1 O1 125.6(5) . .
O4 C1 C2 117.0(5) . .
O1 C1 C2 117.4(5) . .
O2 C2 O3 125.7(5) . .
O2 C2 C1 116.9(5) . .
O3 C2 C1 117.4(5) . .
N3 C3 N1 125.1(6) . .
N3 C3 C4 113.8(6) . .
N1 C3 C4 121.1(5) . .
N4 C4 N2 125.2(6) . .
N4 C4 C3 114.6(5) . .
N2 C4 C3 120.2(5) . .
C6 C5 N2 121.7(6) . .
C6 C5 H5 119.2 . .
N2 C5 H5 119.2 . .
C5 C6 N1 122.0(6) . .
C5 C6 H6 119.0 . .
N1 C6 H6 119.0 . .
C8 C7 C11 109.3(6) . .
C8 C7 C12 125.7(6) . .
C11 C7 C12 125.0(7) . .
C8 C7 Ir1 69.5(4) . .
C11 C7 Ir1 70.9(4) . .
C12 C7 Ir1 124.5(5) . .
C7 C8 C9 107.2(6) . .
C7 C8 C13 126.9(7) . .
C9 C8 C13 125.4(7) . .
C7 C8 Ir1 71.3(4) . .
C9 C8 Ir1 70.9(4) . .
C13 C8 Ir1 128.9(5) . .
C10 C9 C8 109.0(6) . .
C10 C9 C14 124.6(7) . .
C8 C9 C14 126.3(8) . .
C10 C9 Ir1 70.1(4) . .
C8 C9 Ir1 69.7(4) . .
C14 C9 Ir1 124.2(6) . .
C9 C10 C11 107.3(6) . .
C9 C10 C15 128.5(7) . .
C11 C10 C15 124.2(7) . .
C9 C10 Ir1 70.7(4) . .
C11 C10 Ir1 71.0(3) . .
C15 C10 Ir1 126.3(5) . .
C7 C11 C10 107.1(6) . .
C7 C11 C16 128.0(7) . .
C10 C11 C16 124.9(6) . .
C7 C11 Ir1 70.2(4) . .
C10 C11 Ir1 69.1(4) . .
C16 C11 Ir1 125.6(5) . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C21 107.2(6) . .
C18 C17 C22 126.9(7) . .
C21 C17 C22 125.9(7) . .
C18 C17 Ir2 71.1(4) . .
C21 C17 Ir2 71.2(4) . .
C22 C17 Ir2 123.2(5) . .
C17 C18 C19 109.3(7) . .
C17 C18 C23 126.3(7) . .
C19 C18 C23 124.4(7) . .
C17 C18 Ir2 69.7(3) . .
C19 C18 Ir2 70.1(4) . .
C23 C18 Ir2 125.7(5) . .
C18 C19 C20 106.2(6) . .
C18 C19 C24 127.9(8) . .
C20 C19 C24 125.2(8) . .
C18 C19 Ir2 70.3(4) . .
C20 C19 Ir2 71.4(4) . .
C24 C19 Ir2 130.5(6) . .
C21 C20 C19 109.0(7) . .
C21 C20 C25 126.1(8) . .
C19 C20 C25 124.8(7) . .
C21 C20 Ir2 70.4(4) . .
C19 C20 Ir2 68.8(4) . .
C25 C20 Ir2 124.1(5) . .
C20 C21 C17 108.1(7) . .
C20 C21 C26 127.8(8) . .
C17 C21 C26 124.1(7) . .
C20 C21 Ir2 71.5(4) . .
C17 C21 Ir2 68.7(4) . .
C26 C21 Ir2 123.9(6) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C31 C27 C28 108.7(7) . .
C31 C27 C32 126.4(7) . .
C28 C27 C32 125.0(8) . .
C31 C27 Ir3 71.6(4) . .
C28 C27 Ir3 71.7(4) . .
C32 C27 Ir3 123.5(6) . .
C29 C28 C27 107.1(7) . .
C29 C28 C33 128.2(7) . .
C27 C28 C33 124.7(8) . .
C29 C28 Ir3 70.3(4) . .
C27 C28 Ir3 69.0(4) . .
C33 C28 Ir3 125.7(6) . .
C28 C29 C30 109.1(6) . .
C28 C29 C34 127.3(7) . .
C30 C29 C34 123.7(7) . .
C28 C29 Ir3 72.0(4) . .
C30 C29 Ir3 70.3(3) . .
C34 C29 Ir3 125.1(5) . .
C31 C30 C29 107.0(7) . .
C31 C30 C35 126.2(7) . .
C29 C30 C35 126.7(7) . .
C31 C30 Ir3 71.1(4) . .
C29 C30 Ir3 69.7(4) . .
C35 C30 Ir3 126.9(6) . .
C30 C31 C27 108.1(6) . .
C30 C31 C36 125.8(8) . .
C27 C31 C36 126.1(7) . .
C30 C31 Ir3 70.7(4) . .
C27 C31 Ir3 69.4(4) . .
C36 C31 Ir3 124.6(5) . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C28 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C28 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
F3 C37 F2 107.6(11) . .
F3 C37 F1 105.9(10) . .
F2 C37 F1 106.5(13) . .
F3 C37 S1 115.6(12) . .
F2 C37 S1 110.0(9) . .
F1 C37 S1 110.6(8) . .
O9 S2 O10 117.8(13) . .
O9 S2 O8 109.5(10) . .
O10 S2 O8 112.4(11) . .
O9 S2 C38 106.9(12) . .
O10 S2 C38 104.8(10) . .
O8 S2 C38 104.3(10) . .
F6 C38 F4 105.9(19) . .
F6 C38 F5 108(2) . .
F4 C38 F5 116(2) . .
F6 C38 S2 111.0(18) . .
F4 C38 S2 107.3(16) . .
F5 C38 S2 108.7(16) . .
O10' S2' O8' 126(2) . .
O10' S2' O9' 117.7(19) . .
O8' S2' O9' 113(2) . .
O10' S2' C38' 98(2) . .
O8' S2' C38' 92(2) . .
O9' S2' C38' 98(3) . .
F6' C38' F5' 101(2) . .
F6' C38' F4' 102(2) . .
F5' C38' F4' 102(2) . .
F6' C38' S2' 118(2) . .
F5' C38' S2' 117(2) . .
F4' C38' S2' 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 2.101(5) .
Ir1 C8 2.127(6) .
Ir1 O2 2.129(4) .
Ir1 C10 2.134(6) .
Ir1 C9 2.142(7) .
Ir1 O1 2.144(4) .
Ir1 C7 2.150(6) .
Ir1 C11 2.159(6) .
Ir2 N2 2.103(5) 3_666
Ir2 C17 2.122(6) .
Ir2 C19 2.138(6) .
Ir2 C18 2.140(6) .
Ir2 O4 2.149(4) .
Ir2 C21 2.157(7) .
Ir2 O3 2.161(4) .
Ir2 C20 2.173(7) .
Ir3 N4 2.004(5) .
Ir3 N3 2.008(5) .
Ir3 C27 2.134(7) .
Ir3 C29 2.148(6) .
Ir3 C30 2.157(6) .
Ir3 C31 2.162(6) .
Ir3 C28 2.170(7) .
N1 C3 1.340(8) .
N1 C6 1.374(8) .
N2 C4 1.348(8) .
N2 C5 1.381(8) .
N2 Ir2 2.103(5) 3_666
N3 C3 1.325(8) .
N3 H3 0.8800 .
N4 C4 1.319(8) .
N4 H4 0.8800 .
O1 C1 1.248(7) .
O2 C2 1.250(7) .
O3 C2 1.256(7) .
O4 C1 1.248(7) .
O5 S1 1.442(8) .
O6 S1 1.406(7) .
O7 S1 1.416(8) .
S1 C37 1.752(14) .
F1 C37 1.376(14) .
F2 C37 1.372(16) .
F3 C37 1.307(15) .
C1 C2 1.525(8) .
C3 C4 1.442(9) .
C5 C6 1.360(9) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.433(10) .
C7 C11 1.435(9) .
C7 C12 1.492(10) .
C8 C9 1.439(11) .
C8 C13 1.506(10) .
C9 C10 1.435(11) .
C9 C14 1.506(12) .
C10 C11 1.465(10) .
C10 C15 1.492(10) .
C11 C16 1.486(11) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.431(10) .
C17 C21 1.467(11) .
C17 C22 1.480(10) .
C18 C19 1.446(11) .
C18 C23 1.462(11) .
C19 C20 1.467(11) .
C19 C24 1.491(10) .
C20 C21 1.413(11) .
C20 C25 1.487(12) .
C21 C26 1.502(11) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C31 1.433(12) .
C27 C28 1.448(11) .
C27 C32 1.492(11) .
C28 C29 1.397(11) .
C28 C33 1.490(12) .
C29 C30 1.471(11) .
C29 C34 1.509(10) .
C30 C31 1.412(10) .
C30 C35 1.472(12) .
C31 C36 1.497(11) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
S2 O9 1.382(11) .
S2 O10 1.394(14) .
S2 O8 1.517(15) .
S2 C38 1.83(3) .
C38 F6 1.27(3) .
C38 F4 1.27(2) .
C38 F5 1.32(2) .
S2' O10' 1.391(17) .
S2' O8' 1.394(17) .
S2' O9' 1.442(17) .
S2' C38' 1.73(3) .
C38' F6' 1.35(2) .
C38' F5' 1.35(2) .
C38' F4' 1.35(2) .
C39 O11 1.52(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Ir2 O4 C1 O1 -171.3(5) .
Ir2 O4 C1 C2 9.0(7) .
Ir1 O1 C1 O4 -176.3(5) .
Ir1 O1 C1 C2 3.4(7) .
Ir1 O2 C2 O3 -177.2(5) .
Ir1 O2 C2 C1 3.7(7) .
Ir2 O3 C2 O2 178.3(5) .
Ir2 O3 C2 C1 -2.6(7) .
O4 C1 C2 O2 174.7(5) .
O1 C1 C2 O2 -5.0(8) .
O4 C1 C2 O3 -4.5(8) .
O1 C1 C2 O3 175.8(6) .
Ir3 N3 C3 N1 -178.9(5) .
Ir3 N3 C3 C4 1.9(7) .
C6 N1 C3 N3 -179.5(6) .
Ir1 N1 C3 N3 -5.0(9) .
C6 N1 C3 C4 -0.3(9) .
Ir1 N1 C3 C4 174.2(4) .
Ir3 N4 C4 N2 177.2(5) .
Ir3 N4 C4 C3 -1.4(7) .
C5 N2 C4 N4 179.1(6) .
Ir2 N2 C4 N4 3.9(9) 3_666
C5 N2 C4 C3 -2.3(9) .
Ir2 N2 C4 C3 -177.5(4) 3_666
N3 C3 C4 N4 -0.3(8) .
N1 C3 C4 N4 -179.6(6) .
N3 C3 C4 N2 -179.0(6) .
N1 C3 C4 N2 1.7(9) .
C4 N2 C5 C6 1.7(9) .
Ir2 N2 C5 C6 177.1(5) 3_666
N2 C5 C6 N1 -0.4(10) .
C3 N1 C6 C5 -0.3(9) .
Ir1 N1 C6 C5 -174.9(5) .
C11 C7 C8 C9 2.2(7) .
C12 C7 C8 C9 -179.4(6) .
Ir1 C7 C8 C9 62.1(4) .
C11 C7 C8 C13 174.9(6) .
C12 C7 C8 C13 -6.7(11) .
Ir1 C7 C8 C13 -125.2(7) .
C11 C7 C8 Ir1 -59.9(4) .
C12 C7 C8 Ir1 118.5(6) .
C7 C8 C9 C10 -3.2(7) .
C13 C8 C9 C10 -176.0(6) .
Ir1 C8 C9 C10 59.2(5) .
C7 C8 C9 C14 179.4(7) .
C13 C8 C9 C14 6.6(11) .
Ir1 C8 C9 C14 -118.1(7) .
C7 C8 C9 Ir1 -62.4(4) .
C13 C8 C9 Ir1 124.7(7) .
C8 C9 C10 C11 2.9(7) .
C14 C9 C10 C11 -179.6(7) .
Ir1 C9 C10 C11 62.0(4) .
C8 C9 C10 C15 179.5(6) .
C14 C9 C10 C15 -3.1(11) .
Ir1 C9 C10 C15 -121.5(7) .
C8 C9 C10 Ir1 -59.0(5) .
C14 C9 C10 Ir1 118.4(7) .
C8 C7 C11 C10 -0.4(7) .
C12 C7 C11 C10 -178.8(6) .
Ir1 C7 C11 C10 -59.5(4) .
C8 C7 C11 C16 179.3(7) .
C12 C7 C11 C16 0.9(11) .
Ir1 C7 C11 C16 120.2(7) .
C8 C7 C11 Ir1 59.1(4) .
C12 C7 C11 Ir1 -119.3(6) .
C9 C10 C11 C7 -1.6(7) .
C15 C10 C11 C7 -178.3(6) .
Ir1 C10 C11 C7 60.2(4) .
C9 C10 C11 C16 178.7(7) .
C15 C10 C11 C16 1.9(11) .
Ir1 C10 C11 C16 -119.5(7) .
C9 C10 C11 Ir1 -61.8(4) .
C15 C10 C11 Ir1 121.5(7) .
C21 C17 C18 C19 -3.4(7) .
C22 C17 C18 C19 176.9(7) .
Ir2 C17 C18 C19 59.1(4) .
C21 C17 C18 C23 177.5(7) .
C22 C17 C18 C23 -2.2(11) .
Ir2 C17 C18 C23 -120.0(7) .
C21 C17 C18 Ir2 -62.5(4) .
C22 C17 C18 Ir2 117.8(7) .
C17 C18 C19 C20 4.0(7) .
C23 C18 C19 C20 -176.9(7) .
Ir2 C18 C19 C20 62.8(4) .
C17 C18 C19 C24 174.6(7) .
C23 C18 C19 C24 -6.3(12) .
Ir2 C18 C19 C24 -126.5(8) .
C17 C18 C19 Ir2 -58.8(4) .
C23 C18 C19 Ir2 120.3(7) .
C18 C19 C20 C21 -3.1(7) .
C24 C19 C20 C21 -174.1(7) .
Ir2 C19 C20 C21 59.0(5) .
C18 C19 C20 C25 -179.7(7) .
C24 C19 C20 C25 9.3(11) .
Ir2 C19 C20 C25 -117.6(7) .
C18 C19 C20 Ir2 -62.1(4) .
C24 C19 C20 Ir2 126.9(8) .
C19 C20 C21 C17 1.1(7) .
C25 C20 C21 C17 177.7(7) .
Ir2 C20 C21 C17 59.2(5) .
C19 C20 C21 C26 -177.1(7) .
C25 C20 C21 C26 -0.6(12) .
Ir2 C20 C21 C26 -119.1(8) .
C19 C20 C21 Ir2 -58.1(5) .
C25 C20 C21 Ir2 118.5(7) .
C18 C17 C21 C20 1.4(7) .
C22 C17 C21 C20 -178.9(7) .
Ir2 C17 C21 C20 -61.0(5) .
C18 C17 C21 C26 179.7(7) .
C22 C17 C21 C26 -0.6(11) .
Ir2 C17 C21 C26 117.3(7) .
C18 C17 C21 Ir2 62.4(4) .
C22 C17 C21 Ir2 -117.9(7) .
C31 C27 C28 C29 -2.2(8) .
C32 C27 C28 C29 178.9(7) .
Ir3 C27 C28 C29 60.3(5) .
C31 C27 C28 C33 178.0(7) .
C32 C27 C28 C33 -1.0(12) .
Ir3 C27 C28 C33 -119.6(7) .
C31 C27 C28 Ir3 -62.4(5) .
C32 C27 C28 Ir3 118.6(8) .
C27 C28 C29 C30 1.4(7) .
C33 C28 C29 C30 -178.7(7) .
Ir3 C28 C29 C30 60.9(4) .
C27 C28 C29 C34 179.7(7) .
C33 C28 C29 C34 -0.5(12) .
Ir3 C28 C29 C34 -120.9(7) .
C27 C28 C29 Ir3 -59.4(5) .
C33 C28 C29 Ir3 120.4(8) .
C28 C29 C30 C31 -0.2(7) .
C34 C29 C30 C31 -178.5(6) .
Ir3 C29 C30 C31 61.7(4) .
C28 C29 C30 C35 176.7(7) .
C34 C29 C30 C35 -1.7(11) .
Ir3 C29 C30 C35 -121.5(8) .
C28 C29 C30 Ir3 -61.9(5) .
C34 C29 C30 Ir3 119.8(7) .
C29 C30 C31 C27 -1.1(7) .
C35 C30 C31 C27 -178.0(7) .
Ir3 C30 C31 C27 59.6(5) .
C29 C30 C31 C36 179.9(6) .
C35 C30 C31 C36 3.0(12) .
Ir3 C30 C31 C36 -119.3(7) .
C29 C30 C31 Ir3 -60.8(4) .
C35 C30 C31 Ir3 122.3(8) .
C28 C27 C31 C30 2.0(8) .
C32 C27 C31 C30 -179.0(7) .
Ir3 C27 C31 C30 -60.4(5) .
C28 C27 C31 C36 -179.0(6) .
C32 C27 C31 C36 -0.1(12) .
Ir3 C27 C31 C36 118.5(7) .
C28 C27 C31 Ir3 62.5(5) .
C32 C27 C31 Ir3 -118.5(8) .
O6 S1 C37 F3 -176.2(9) .
O7 S1 C37 F3 -57.2(10) .
O5 S1 C37 F3 62.7(10) .
O6 S1 C37 F2 61.6(11) .
O7 S1 C37 F2 -179.3(10) .
O5 S1 C37 F2 -59.4(11) .
O6 S1 C37 F1 -55.8(12) .
O7 S1 C37 F1 63.2(12) .
O5 S1 C37 F1 -176.9(10) .
O9 S2 C38 F6 171.6(17) .
O10 S2 C38 F6 -62.6(19) .
O8 S2 C38 F6 55.7(18) .
O9 S2 C38 F4 -73(2) .
O10 S2 C38 F4 53(2) .
O8 S2 C38 F4 171.0(18) .
O9 S2 C38 F5 53(2) .
O10 S2 C38 F5 178.7(18) .
O8 S2 C38 F5 -63.1(19) .
O10' S2' C38' F6' -60(3) .
O8' S2' C38' F6' 173(3) .
O9' S2' C38' F6' 59(3) .
O10' S2' C38' F5' 178(3) .
O8' S2' C38' F5' 51(3) .
O9' S2' C38' F5' -63(3) .
O10' S2' C38' F4' 59(3) .
O8' S2' C38' F4' -67(3) .
O9' S2' C38' F4' 179(3) .
