#------------------------------------------------------------------------------
#$Date: 2016-04-05 22:07:06 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181772 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055279.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_7055279
loop_
_publ_author_name
'Yu, Wei-Bin'
'He, Qing-Ya'
'Shi, Hua-Tian'
'Wei, Xianwen'
_publ_section_title
;
 Heterogeneous catalysis of water oxidation supported by a novel
 metallamacrocycle
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2354
_journal_paper_doi               10.1039/C5NJ02931G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C104 H100 F12 Ir4 N12 O16 S4'
_chemical_formula_weight         2898.99
_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
;
2015-12-18 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.982(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.964(8)
_cell_length_b                   24.495(14)
_cell_length_c                   15.987(9)
_cell_measurement_reflns_used    3687
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.93
_cell_measurement_theta_min      2.44
_cell_volume                     5507(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    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.1427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26893
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.981
_exptl_absorpt_correction_T_max  0.4357
_exptl_absorpt_correction_T_min  0.3690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.731
_refine_diff_density_min         -2.302
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9651
_refine_ls_number_restraints     712
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1600P)²+0.7406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5419
_reflns_number_total             9651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02931g2.cif
_cod_data_source_block           p21n
_cod_depositor_comments
'Adding full bibliography for 7055279--7055280.cif.'
_cod_database_code               7055279
_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   0.369
_shelx_estimated_absorpt_t_max   0.436
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
Ir1 Ir 0.74056(4) 0.43369(2) 0.48656(4) 0.0441(2) Uani 1 1 d . U
Ir2 Ir 0.75349(4) 0.62477(3) 0.72928(4) 0.0455(2) Uani 1 1 d . U
N6 N 0.6307(9) 0.5713(5) 0.6981(7) 0.045(3) Uani 1 1 d . U
O2 O 0.6466(8) 0.6786(5) 0.7252(7) 0.055(2) Uani 1 1 d . U
O1 O 0.7684(7) 0.4499(4) 0.6229(7) 0.052(2) Uani 1 1 d . U
N1 N 0.5661(9) 0.4257(5) 0.5409(8) 0.043(3) Uani 1 1 d . U
N5 N 0.6839(8) 0.6910(5) 0.5590(8) 0.045(3) Uani 1 1 d . U
C27 C 0.7452(10) 0.6116(5) 0.5345(8) 0.041(3) Uani 1 1 d D U
N2 N 0.6022(9) 0.4417(5) 0.4825(7) 0.042(2) Uani 1 1 d . U
N3 N 0.7558(8) 0.5215(5) 0.4800(8) 0.041(2) Uani 1 1 d . U
C31 C 0.7184(11) 0.4246(6) 0.6630(10) 0.047(3) Uani 1 1 d . U
C25 C 0.6176(11) 0.5403(7) 0.7624(10) 0.055(4) Uani 1 1 d . U
H25 H 0.6666 0.5374 0.8169 0.066 Uiso 1 1 calc R U
C30 C 0.7867(11) 0.5428(5) 0.4187(10) 0.050(3) Uani 1 1 d D U
H30 H 0.7985 0.5196 0.3776 0.060 Uiso 1 1 calc R U
N4 N 0.7164(9) 0.6446(5) 0.5954(8) 0.043(2) Uani 1 1 d . U
C26 C 0.7337(11) 0.5549(5) 0.5372(10) 0.050(3) Uani 1 1 d D U
H26 H 0.7105 0.5399 0.5791 0.060 Uiso 1 1 calc R U
C21 C 0.5610(9) 0.5769(6) 0.6226(10) 0.046(3) Uani 1 1 d D U
H21 H 0.5700 0.5999 0.5800 0.055 Uiso 1 1 calc R U
C14 C 0.6449(11) 0.7292(6) 0.5968(10) 0.049(3) Uani 1 1 d . U
C42 C 0.8537(14) 0.3760(7) 0.5181(14) 0.067(3) Uani 1 1 d . U
C41 C 0.8563(13) 0.4061(7) 0.4444(12) 0.059(3) Uani 1 1 d . U
C43 C 0.7733(15) 0.3495(7) 0.4953(14) 0.067(3) Uani 1 1 d . U
C50 C 0.7477(16) 0.4187(9) 0.2805(10) 0.088(6) Uani 1 1 d D U
H50A H 0.7389 0.4575 0.2795 0.132 Uiso 1 1 calc R U
H50B H 0.6901 0.4016 0.2433 0.132 Uiso 1 1 calc R U
H50C H 0.7984 0.4101 0.2587 0.132 Uiso 1 1 calc R U
C45 C 0.7725(13) 0.3979(6) 0.3751(10) 0.060(3) Uani 1 1 d D U
C47 C 0.9331(18) 0.3743(11) 0.6074(15) 0.126(9) Uani 1 1 d . U
H47A H 0.9065 0.3725 0.6541 0.188 Uiso 1 1 calc R U
H47B H 0.9712 0.4067 0.6145 0.188 Uiso 1 1 calc R U
H47C H 0.9720 0.3427 0.6101 0.188 Uiso 1 1 calc R U
C48 C 0.7410(17) 0.3079(8) 0.5534(18) 0.101(7) Uani 1 1 d . U
H48A H 0.7754 0.2743 0.5576 0.152 Uiso 1 1 calc R U
H48B H 0.6741 0.3010 0.5264 0.152 Uiso 1 1 calc R U
H48C H 0.7537 0.3227 0.6119 0.152 Uiso 1 1 calc R U
C44 C 0.7177(12) 0.3595(7) 0.4037(14) 0.071(4) Uani 1 1 d D U
C34 C 0.6217(11) 0.4118(6) 0.6240(9) 0.042(3) Uani 1 1 d . U
C33 C 0.7196(11) 0.3879(7) 0.8041(10) 0.056(4) Uani 1 1 d D U
H33 H 0.7512 0.3824 0.8646 0.067 Uiso 1 1 calc R U
C32 C 0.7711(11) 0.4117(6) 0.7549(9) 0.053(4) Uani 1 1 d D U
H32 H 0.8358 0.4188 0.7801 0.064 Uiso 1 1 calc R U
C36 C 0.6251(12) 0.3720(6) 0.7691(11) 0.053(4) Uani 1 1 d . U
C35 C 0.5730(11) 0.3852(6) 0.6774(10) 0.048(3) Uani 1 1 d . U
C40 C 0.4781(12) 0.3686(7) 0.6429(11) 0.060(4) Uani 1 1 d D U
H40 H 0.4415 0.3781 0.5850 0.073 Uiso 1 1 calc R U
C37 C 0.5800(11) 0.3451(8) 0.8194(11) 0.068(5) Uani 1 1 d D U
H37 H 0.6145 0.3369 0.8785 0.082 Uiso 1 1 calc R U
C9 C 0.9463(13) 0.6682(9) 0.6927(14) 0.080(5) Uani 1 1 d . U
H9A H 0.9134 0.7012 0.6673 0.119 Uiso 1 1 calc R U
H9B H 0.9420 0.6426 0.6460 0.119 Uiso 1 1 calc R U
H9C H 1.0119 0.6764 0.7246 0.119 Uiso 1 1 calc R U
C4 C 0.9015(12) 0.6438(7) 0.7559(11) 0.059(3) Uani 1 1 d . U
C6 C 0.8519(13) 0.5306(6) 0.8948(11) 0.072(5) Uani 1 1 d D U
H6A H 0.8082 0.5055 0.8554 0.108 Uiso 1 1 calc R U
H6B H 0.8303 0.5395 0.9432 0.108 Uiso 1 1 calc R U
H6C H 0.9137 0.5141 0.9177 0.108 Uiso 1 1 calc R U
C3 C 0.8685(12) 0.6750(5) 0.8142(11) 0.060(3) Uani 1 1 d D U
C5 C 0.8901(11) 0.5867(7) 0.7730(11) 0.056(3) Uani 1 1 d . U
C1 C 0.8573(12) 0.5824(6) 0.8440(10) 0.059(3) Uani 1 1 d D U
C10 C 0.9346(12) 0.5429(8) 0.7328(13) 0.072(5) Uani 1 1 d . U
H10A H 1.0008 0.5395 0.7674 0.108 Uiso 1 1 calc R U
H10B H 0.9277 0.5527 0.6728 0.108 Uiso 1 1 calc R U
H10C H 0.9033 0.5086 0.7328 0.108 Uiso 1 1 calc R U
C2 C 0.8347(12) 0.6367(7) 0.8677(11) 0.056(3) Uani 1 1 d . U
C8 C 0.8645(15) 0.7369(5) 0.8183(13) 0.077(5) Uani 1 1 d D U
H8A H 0.9116 0.7496 0.8723 0.116 Uiso 1 1 calc R U
H8B H 0.8025 0.7480 0.8171 0.116 Uiso 1 1 calc R U
H8C H 0.8768 0.7523 0.7681 0.116 Uiso 1 1 calc R U
C11 C 0.6216(12) 0.7211(6) 0.6747(11) 0.053(3) Uani 1 1 d . U
C15 C 0.5702(11) 0.8196(7) 0.5746(11) 0.058(3) Uani 1 1 d . U
C16 C 0.6255(12) 0.7804(6) 0.5486(11) 0.053(3) Uani 1 1 d . U
C12 C 0.5662(11) 0.7603(6) 0.6971(11) 0.059(4) Uani 1 1 d D U
H12 H 0.5471 0.7539 0.7458 0.070 Uiso 1 1 calc R U
C13 C 0.5383(11) 0.8086(6) 0.6493(11) 0.061(4) Uani 1 1 d D U
H13 H 0.4998 0.8335 0.6650 0.073 Uiso 1 1 calc R U
C22 C 0.4733(9) 0.5501(6) 0.6018(9) 0.044(3) Uani 1 1 d D U
C23 C 0.4584(10) 0.5167(7) 0.6676(8) 0.051(4) Uani 1 1 d D U
H23 H 0.4013 0.4982 0.6570 0.061 Uiso 1 1 calc R U
C24 C 0.5324(11) 0.5123(7) 0.7496(9) 0.063(4) Uani 1 1 d D U
H24 H 0.5250 0.4911 0.7950 0.076 Uiso 1 1 calc R U
C29 C 0.8022(12) 0.5989(5) 0.4134(11) 0.054(4) Uani 1 1 d D U
H29 H 0.8255 0.6124 0.3705 0.065 Uiso 1 1 calc R U
C28 C 0.7825(11) 0.6342(7) 0.4732(9) 0.051(3) Uani 1 1 d D U
H28 H 0.7938 0.6715 0.4723 0.061 Uiso 1 1 calc R U
C20 C 0.5508(12) 0.8706(7) 0.5352(10) 0.066(4) Uani 1 1 d D U
H20 H 0.5149 0.8956 0.5540 0.080 Uiso 1 1 calc R U
C39 C 0.4375(14) 0.3376(9) 0.6946(13) 0.086(6) Uani 1 1 d D U
H39 H 0.3778 0.3220 0.6679 0.103 Uiso 1 1 calc R U
C17 C 0.6595(13) 0.7935(7) 0.4809(12) 0.068(4) Uani 1 1 d . U
H17 H 0.6955 0.7684 0.4623 0.081 Uiso 1 1 calc R U
C19 C 0.5855(13) 0.8843(7) 0.4669(11) 0.078(5) Uani 1 1 d D U
H19 H 0.5735 0.9185 0.4399 0.094 Uiso 1 1 calc R U
C38 C 0.4849(11) 0.3299(8) 0.7850(12) 0.075(5) Uani 1 1 d D U
H38 H 0.4541 0.3151 0.8213 0.090 Uiso 1 1 calc R U
C7 C 0.7962(13) 0.6520(9) 0.9407(10) 0.077(5) Uani 1 1 d . U
H7A H 0.7539 0.6239 0.9464 0.115 Uiso 1 1 calc R U
H7B H 0.7624 0.6859 0.9260 0.115 Uiso 1 1 calc R U
H7C H 0.8480 0.6558 0.9959 0.115 Uiso 1 1 calc R U
C18 C 0.6390(14) 0.8451(8) 0.4405(12) 0.076(5) Uani 1 1 d D U
H18 H 0.6617 0.8536 0.3947 0.091 Uiso 1 1 calc R U
C46 C 0.9401(16) 0.4408(9) 0.4410(17) 0.098(7) Uani 1 1 d . U
H46A H 0.9948 0.4179 0.4506 0.147 Uiso 1 1 calc R U
H46B H 0.9543 0.4683 0.4866 0.147 Uiso 1 1 calc R U
H46C H 0.9238 0.4581 0.3838 0.147 Uiso 1 1 calc R U
C49 C 0.6202(14) 0.3370(10) 0.3504(17) 0.119(9) Uani 1 1 d D U
H49A H 0.5765 0.3666 0.3285 0.179 Uiso 1 1 calc R U
H49B H 0.5980 0.3140 0.3879 0.179 Uiso 1 1 calc R U
H49C H 0.6244 0.3160 0.3012 0.179 Uiso 1 1 calc R U
O1S O 0.8746(12) 0.5357(7) 0.2615(9) 0.105(5) Uani 1 1 d D U
S1S S 0.8474(5) 0.5562(3) 0.1726(4) 0.0973(18) Uani 1 1 d D U
O3S O 0.9026(15) 0.5494(13) 0.1192(13) 0.213(10) Uani 1 1 d D U
O2S O 0.830(2) 0.6145(7) 0.1747(18) 0.225(10) Uani 1 1 d D U
S2S S 0.0422(9) 0.2361(5) 0.5514(8) 0.183(5) Uani 1 1 d D U
O4S O 0.095(2) 0.2394(11) 0.4965(17) 0.230(12) Uani 1 1 d D U
O5S O 0.070(2) 0.2539(10) 0.6410(14) 0.243(13) Uani 1 1 d D U
C2S C 0.025(2) 0.1645(8) 0.5609(18) 0.226(14) Uiso 1 1 d D U
F4S F -0.031(2) 0.1469(10) 0.4812(13) 0.251(13) Uani 1 1 d D U
F5S F -0.027(2) 0.1563(13) 0.613(2) 0.289(14) Uiso 1 1 d D U
F6S F 0.109(2) 0.1458(15) 0.613(2) 0.333(17) Uiso 1 1 d D U
C1S C 0.7272(14) 0.5338(12) 0.1173(14) 0.165(7) Uani 1 1 d D U
F1S F 0.6770(13) 0.5487(14) 0.1704(17) 0.280(12) Uani 1 1 d D U
F2S F 0.737(2) 0.4796(10) 0.1011(17) 0.277(11) Uani 1 1 d D U
F3S F 0.6898(14) 0.5578(12) 0.0358(15) 0.244(11) Uani 1 1 d D U
O6S O -0.0563(19) 0.2509(14) 0.509(3) 0.37(2) Uani 1 1 d D U
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'
Ir Ir -1.4442 7.9887 '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'
F F 0.0171 0.0103 '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 O1 81.7(4) . .
N2 Ir1 C43 107.6(6) . .
O1 Ir1 C43 98.9(6) . .
N2 Ir1 C42 141.2(6) . .
O1 Ir1 C42 91.1(6) . .
C43 Ir1 C42 35.8(7) . .
N2 Ir1 N3 91.5(4) . .
O1 Ir1 N3 82.9(4) . .
C43 Ir1 N3 160.9(6) . .
C42 Ir1 N3 125.6(6) . .
N2 Ir1 C41 157.1(6) . .
O1 Ir1 C41 118.8(6) . .
C43 Ir1 C41 61.7(7) . .
C42 Ir1 C41 38.1(7) . .
N3 Ir1 C41 100.7(5) . .
N2 Ir1 C45 120.8(6) . .
O1 Ir1 C45 153.9(5) . .
C43 Ir1 C45 63.4(6) . .
C42 Ir1 C45 63.2(7) . .
N3 Ir1 C45 107.6(5) . .
C41 Ir1 C45 36.9(6) . .
N2 Ir1 C44 96.4(6) . .
O1 Ir1 C44 135.2(6) . .
C43 Ir1 C44 38.8(7) . .
C42 Ir1 C44 62.8(8) . .
N3 Ir1 C44 141.7(6) . .
C41 Ir1 C44 62.2(7) . .
C45 Ir1 C44 37.9(6) . .
O2 Ir2 N4 83.5(4) . .
O2 Ir2 C5 159.6(5) . .
N4 Ir2 C5 109.2(6) . .
O2 Ir2 C2 96.0(5) . .
N4 Ir2 C2 152.5(6) . .
C5 Ir2 C2 65.3(6) . .
O2 Ir2 C4 127.0(6) . .
N4 Ir2 C4 92.7(6) . .
C5 Ir2 C4 39.4(6) . .
C2 Ir2 C4 65.6(7) . .
O2 Ir2 N6 77.9(5) . .
N4 Ir2 N6 89.9(5) . .
C5 Ir2 N6 116.9(6) . .
C2 Ir2 N6 117.1(6) . .
C4 Ir2 N6 155.0(6) . .
O2 Ir2 C3 95.6(5) . .
N4 Ir2 C3 112.8(6) . .
C5 Ir2 C3 65.0(6) . .
C2 Ir2 C3 39.7(6) . .
C4 Ir2 C3 38.2(6) . .
N6 Ir2 C3 155.8(6) . .
O2 Ir2 C1 130.1(5) . .
N4 Ir2 C1 145.9(6) . .
C5 Ir2 C1 37.1(6) . .
C2 Ir2 C1 38.9(6) . .
C4 Ir2 C1 63.6(6) . .
N6 Ir2 C1 101.9(5) . .
C3 Ir2 C1 64.3(6) . .
C21 N6 C25 119.1(13) . .
C21 N6 Ir2 119.7(9) . .
C25 N6 Ir2 119.8(10) . .
C11 O2 Ir2 126.3(10) . .
C31 O1 Ir1 118.5(9) . .
N2 N1 C34 121.3(13) . .
N4 N5 C14 124.2(13) . .
C28 C27 C26 119.7(14) . .
C28 C27 N4 122.4(12) . .
C26 C27 N4 117.9(11) . .
N1 N2 C22 109.3(11) . 3_666
N1 N2 Ir1 127.9(10) . .
C22 N2 Ir1 120.0(9) 3_666 .
C30 N3 C26 119.5(12) . .
C30 N3 Ir1 119.6(9) . .
C26 N3 Ir1 120.9(9) . .
O1 C31 C34 124.7(14) . .
O1 C31 C32 113.6(13) . .
C34 C31 C32 121.7(14) . .
N6 C25 C24 121.9(14) . .
N3 C30 C29 122.5(14) . .
N5 N4 C27 110.0(11) . .
N5 N4 Ir2 126.6(9) . .
C27 N4 Ir2 121.9(8) . .
N3 C26 C27 121.3(14) . .
N6 C21 C22 123.9(14) . .
N5 C14 C11 124.7(14) . .
N5 C14 C16 113.7(14) . .
C11 C14 C16 121.6(15) . .
C43 C42 C41 108.4(19) . .
C43 C42 C47 127(2) . .
C41 C42 C47 125(2) . .
C43 C42 Ir1 71.4(11) . .
C41 C42 Ir1 72.5(10) . .
C47 C42 Ir1 123.1(14) . .
C45 C41 C42 108.7(16) . .
C45 C41 C46 125.8(18) . .
C42 C41 C46 125.5(19) . .
C45 C41 Ir1 72.0(10) . .
C42 C41 Ir1 69.4(10) . .
C46 C41 Ir1 126.1(13) . .
C42 C43 C44 111.0(16) . .
C42 C43 C48 127(2) . .
C44 C43 C48 122(2) . .
C42 C43 Ir1 72.8(11) . .
C44 C43 Ir1 74.1(10) . .
C48 C43 Ir1 124.4(12) . .
C41 C45 C44 107.7(14) . .
C41 C45 C50 126.8(18) . .
C44 C45 C50 124.8(18) . .
C41 C45 Ir1 71.1(10) . .
C44 C45 Ir1 72.1(9) . .
C50 C45 Ir1 129.3(12) . .
C45 C44 C43 104.2(15) . .
C45 C44 C49 127(2) . .
C43 C44 C49 128(2) . .
C45 C44 Ir1 70.1(9) . .
C43 C44 Ir1 67.1(10) . .
C49 C44 Ir1 123.9(14) . .
N1 C34 C31 125.3(14) . .
N1 C34 C35 115.3(13) . .
C31 C34 C35 119.2(13) . .
C36 C33 C32 124.8(15) . .
C33 C32 C31 116.6(15) . .
C37 C36 C33 122.2(14) . .
C37 C36 C35 119.8(15) . .
C33 C36 C35 118.0(15) . .
C40 C35 C36 117.4(14) . .
C40 C35 C34 123.0(14) . .
C36 C35 C34 119.5(14) . .
C35 C40 C39 120.7(16) . .
C36 C37 C38 122.3(16) . .
C3 C4 C5 107.9(15) . .
C3 C4 C9 124.0(17) . .
C5 C4 C9 128.0(17) . .
C3 C4 Ir2 71.5(10) . .
C5 C4 Ir2 69.5(9) . .
C9 C4 Ir2 127.7(12) . .
C4 C3 C2 107.7(13) . .
C4 C3 C8 126.4(17) . .
C2 C3 C8 125.8(16) . .
C4 C3 Ir2 70.3(9) . .
C2 C3 Ir2 69.2(9) . .
C8 C3 Ir2 123.9(12) . .
C1 C5 C4 108.9(15) . .
C1 C5 C10 128.5(17) . .
C4 C5 C10 120.5(17) . .
C1 C5 Ir2 74.6(10) . .
C4 C5 Ir2 71.1(9) . .
C10 C5 Ir2 132.9(12) . .
C5 C1 C2 108.9(14) . .
C5 C1 C6 126.7(16) . .
C2 C1 C6 124.4(16) . .
C5 C1 Ir2 68.3(9) . .
C2 C1 Ir2 68.1(8) . .
C6 C1 Ir2 132.9(12) . .
C1 C2 C3 106.0(14) . .
C1 C2 C7 127.6(16) . .
C3 C2 C7 126.0(16) . .
C1 C2 Ir2 73.0(9) . .
C3 C2 Ir2 71.0(9) . .
C7 C2 Ir2 126.7(12) . .
O2 C11 C12 117.7(14) . .
O2 C11 C14 123.9(15) . .
C12 C11 C14 118.4(15) . .
C20 C15 C16 122.0(17) . .
C20 C15 C13 117.6(16) . .
C16 C15 C13 120.2(15) . .
C17 C16 C15 118.7(16) . .
C17 C16 C14 123.8(16) . .
C15 C16 C14 117.5(15) . .
C11 C12 C13 122.6(16) . .
C12 C13 C15 119.1(16) . .
C21 C22 C23 118.0(13) . .
C21 C22 N2 121.7(12) . 3_666
C23 C22 N2 120.2(11) . 3_666
C24 C23 C22 117.8(14) . .
C25 C24 C23 119.2(14) . .
C28 C29 C30 119.3(14) . .
C29 C28 C27 117.6(14) . .
C15 C20 C19 119.8(17) . .
C38 C39 C40 121.1(18) . .
C16 C17 C18 119.2(18) . .
C20 C19 C18 118.1(17) . .
C39 C38 C37 117.8(16) . .
C19 C18 C17 122.3(18) . .
O3S S1S O1S 122.8(12) . .
O3S S1S O2S 106.5(19) . .
O1S S1S O2S 108.3(13) . .
O3S S1S C1S 111.5(15) . .
O1S S1S C1S 106.2(11) . .
O2S S1S C1S 98.7(17) . .
O4S S2S O5S 127(2) . .
O4S S2S O6S 114(3) . .
O5S S2S O6S 107(2) . .
O4S S2S C2S 104.2(14) . .
O5S S2S C2S 102.5(14) . .
O6S S2S C2S 97.5(16) . .
F5S C2S F4S 104(3) . .
F5S C2S F6S 101(3) . .
F4S C2S F6S 129(3) . .
F5S C2S S2S 109(2) . .
F4S C2S S2S 107.3(19) . .
F6S C2S S2S 105(2) . .
F3S C1S F1S 110(2) . .
F3S C1S F2S 106(2) . .
F1S C1S F2S 120(3) . .
F3S C1S S1S 110.7(17) . .
F1S C1S S1S 106.5(16) . .
F2S C1S S1S 103.5(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N2 2.058(13) .
Ir1 O1 2.112(10) .
Ir1 C43 2.113(17) .
Ir1 C42 2.130(17) .
Ir1 N3 2.170(12) .
Ir1 C41 2.170(17) .
Ir1 C45 2.181(15) .
Ir1 C44 2.206(16) .
Ir2 O2 2.057(11) .
Ir2 N4 2.077(12) .
Ir2 C5 2.136(16) .
Ir2 C2 2.149(16) .
Ir2 C4 2.158(17) .
Ir2 N6 2.171(12) .
Ir2 C3 2.173(16) .
Ir2 C1 2.215(14) .
N6 C21 1.305(18) .
N6 C25 1.345(18) .
O2 C11 1.292(18) .
O1 C31 1.297(17) .
N1 N2 1.289(16) .
N1 C34 1.348(17) .
N5 N4 1.293(16) .
N5 C14 1.350(18) .
C27 C28 1.398(9) .
C27 C26 1.404(9) .
C27 N4 1.439(17) .
N2 C22 1.448(17) 3_666
N3 C30 1.324(18) .
N3 C26 1.348(18) .
C31 C34 1.40(2) .
C31 C32 1.45(2) .
C25 C24 1.40(2) .
C30 C29 1.402(9) .
C21 C22 1.401(9) .
C14 C11 1.42(2) .
C14 C16 1.45(2) .
C42 C43 1.30(3) .
C42 C41 1.40(2) .
C42 C47 1.51(3) .
C41 C45 1.38(2) .
C41 C46 1.53(2) .
C43 C44 1.44(3) .
C43 C48 1.56(2) .
C50 C45 1.516(10) .
C45 C44 1.42(2) .
C44 C49 1.520(10) .
C34 C35 1.45(2) .
C33 C36 1.39(2) .
C33 C32 1.402(9) .
C36 C37 1.38(2) .
C36 C35 1.44(2) .
C35 C40 1.40(2) .
C40 C39 1.404(10) .
C37 C38 1.390(10) .
C9 C4 1.51(2) .
C4 C3 1.42(2) .
C4 C5 1.45(2) .
C6 C1 1.524(10) .
C3 C2 1.47(2) .
C3 C8 1.520(9) .
C5 C1 1.39(2) .
C5 C10 1.52(2) .
C1 C2 1.45(2) .
C2 C7 1.51(2) .
C11 C12 1.39(2) .
C15 C20 1.38(2) .
C15 C16 1.42(2) .
C15 C13 1.45(2) .
C16 C17 1.38(2) .
C12 C13 1.393(9) .
C22 C23 1.409(19) .
C22 N2 1.448(17) 3_666
C23 C24 1.401(9) .
C29 C28 1.39(2) .
C20 C19 1.401(10) .
C39 C38 1.39(2) .
C17 C18 1.41(2) .
C19 C18 1.405(10) .
O1S S1S 1.430(12) .
S1S O3S 1.386(14) .
S1S O2S 1.456(15) .
S1S C1S 1.797(18) .
S2S O4S 1.371(16) .
S2S O5S 1.417(16) .
S2S O6S 1.442(18) .
S2S C2S 1.789(17) .
C2S F5S 1.324(18) .
C2S F4S 1.332(18) .
C2S F6S 1.332(19) .
C1S F3S 1.362(17) .
C1S F1S 1.363(18) .
C1S F2S 1.371(18) .
