# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1820873'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H51 Cl6 Ir3 N4'
_chemical_formula_weight         1317.09

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7964(10)
_cell_length_b                   14.234(2)
_cell_length_c                   14.7093(12)
_cell_angle_alpha                106.465(2)
_cell_angle_beta                 111.0350(10)
_cell_angle_gamma                104.122(2)
_cell_volume                     2039.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    6873
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.76

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    10.189
_shelx_estimated_absorpt_T_min   0.213
_shelx_estimated_absorpt_T_max   0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13165
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             7849
_reflns_number_gt                6758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 18 ISOR instructions were used to restrain ligand and Cp* 
 fragments so that there were 108 restraints in the data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1372P)²+28.2513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7849
_refine_ls_number_parameters     421
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.74649(5) 0.67940(4) 0.24020(4) 0.01616(17) Uani 1 1 d . . . . .
Ir2 Ir 1.21689(5) 0.82419(4) 0.76810(4) 0.01655(17) Uani 1 1 d . . . . .
Ir3 Ir 0.72324(5) 0.80182(4) 0.60897(4) 0.01951(17) Uani 1 1 d . . . . .
Cl1 Cl 0.5773(3) 0.5486(3) 0.2470(3) 0.0273(7) Uani 1 1 d . . . . .
Cl2 Cl 0.8304(4) 0.5446(3) 0.1871(3) 0.0293(8) Uani 1 1 d . . . . .
Cl3 Cl 1.3795(3) 0.9215(3) 0.7310(3) 0.0294(8) Uani 1 1 d . . . . .
Cl4 Cl 1.2020(4) 0.9898(3) 0.8554(3) 0.0298(8) Uani 1 1 d . . . . .
N1 N 0.8816(12) 0.7173(10) 0.4008(10) 0.026(3) Uani 1 1 d . . . . .
N2 N 1.0778(11) 0.8021(8) 0.6141(9) 0.020(2) Uani 1 1 d . . . . .
N3 N 0.7371(11) 0.7469(9) 0.4736(9) 0.021(2) Uani 1 1 d . U . . .
H3 H 0.6689 0.7204 0.4112 0.025 Uiso 1 1 calc R U . . .
N4 N 0.9152(11) 0.8288(9) 0.6643(9) 0.021(2) Uani 1 1 d . U . . .
H4 H 0.9690 0.8607 0.7324 0.026 Uiso 1 1 calc R U . . .
C1 C 0.8524(13) 0.7528(10) 0.4836(11) 0.020(3) Uani 1 1 d . . . . .
C2 C 0.9578(12) 0.7963(9) 0.5929(10) 0.014(2) Uani 1 1 d . U . . .
C3 C 1.1001(13) 0.7647(11) 0.5284(12) 0.025(3) Uani 1 1 d . . . . .
H3A H 1.1839 0.7647 0.5405 0.030 Uiso 1 1 calc R U . . .
C4 C 1.0047(13) 0.7276(11) 0.4263(10) 0.022(3) Uani 1 1 d . . . . .
H4A H 1.0276 0.7081 0.3708 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6070(13) 0.7072(10) 0.1165(10) 0.019(3) Uani 1 1 d . U . . .
C6 C 0.6403(12) 0.7825(10) 0.2189(10) 0.017(3) Uani 1 1 d . U . . .
C7 C 0.7833(13) 0.8432(11) 0.2715(11) 0.024(3) Uani 1 1 d . . . . .
C8 C 0.8358(14) 0.8035(10) 0.2023(11) 0.023(3) Uani 1 1 d . . . . .
C9 C 0.7238(14) 0.7179(11) 0.1047(11) 0.024(3) Uani 1 1 d . . . . .
C10 C 0.4698(17) 0.6303(12) 0.0351(13) 0.041(4) Uani 1 1 d . . . . .
H10A H 0.4167 0.6169 0.0709 0.061 Uiso 1 1 calc R U . . .
H10B H 0.4726 0.5641 -0.0041 0.061 Uiso 1 1 calc R U . . .
H10C H 0.4315 0.6601 -0.0140 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5500(17) 0.8047(14) 0.2641(13) 0.036(4) Uani 1 1 d . . . . .
H11A H 0.5328 0.8655 0.2547 0.054 Uiso 1 1 calc R U . . .
H11B H 0.5908 0.8199 0.3396 0.054 Uiso 1 1 calc R U . . .
H11C H 0.4677 0.7432 0.2274 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8579(18) 0.9389(13) 0.3757(13) 0.039(4) Uani 1 1 d . . . . .
H12A H 0.8073 0.9390 0.4151 0.059 Uiso 1 1 calc R U . . .
H12B H 0.8728 1.0027 0.3623 0.059 Uiso 1 1 calc R U . . .
H12C H 0.9419 0.9371 0.4171 0.059 Uiso 1 1 calc R U . . .
C13 C 0.9722(14) 0.8433(16) 0.2145(18) 0.049(5) Uani 1 1 d . . . . .
H13A H 1.0260 0.9089 0.2782 0.074 Uiso 1 1 calc R U . . .
H13B H 0.9693 0.8562 0.1525 0.074 Uiso 1 1 calc R U . . .
H13C H 1.0100 0.7906 0.2206 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7359(18) 0.6573(14) 0.0075(12) 0.034(4) Uani 1 1 d . U . . .
H14A H 0.8025 0.6283 0.0290 0.051 Uiso 1 1 calc R U . . .
H14B H 0.7610 0.7051 -0.0239 0.051 Uiso 1 1 calc R U . . .
H14C H 0.6520 0.5999 -0.0447 0.051 Uiso 1 1 calc R U . . .
C15 C 1.3404(13) 0.7510(13) 0.8421(12) 0.025(3) Uani 1 1 d . U . . .
C16 C 1.2892(15) 0.7941(12) 0.9108(11) 0.025(3) Uani 1 1 d . U . . .
C17 C 1.1453(15) 0.7421(12) 0.8531(12) 0.029(3) Uani 1 1 d . . . . .
C18 C 1.1141(15) 0.6679(11) 0.7516(12) 0.027(3) Uani 1 1 d . . . . .
C19 C 1.2339(17) 0.6759(13) 0.7400(11) 0.032(3) Uani 1 1 d . U . . .
C20 C 1.4866(16) 0.7789(16) 0.8742(17) 0.045(5) Uani 1 1 d . . . . .
H20A H 1.5384 0.8350 0.9457 0.068 Uiso 1 1 calc R U . . .
H20B H 1.5073 0.8028 0.8245 0.068 Uiso 1 1 calc R U . . .
H20C H 1.5069 0.7166 0.8730 0.068 Uiso 1 1 calc R U . . .
C21 C 1.3712(19) 0.8758(14) 1.0218(12) 0.039(4) Uani 1 1 d . . . . .
H21A H 1.4538 0.9193 1.0287 0.059 Uiso 1 1 calc R U . . .
H21B H 1.3889 0.8413 1.0706 0.059 Uiso 1 1 calc R U . . .
H21C H 1.3248 0.9202 1.0388 0.059 Uiso 1 1 calc R U . . .
C22 C 1.0567(18) 0.7611(17) 0.8958(17) 0.046(5) Uani 1 1 d . . . . .
H22A H 0.9767 0.7551 0.8397 0.069 Uiso 1 1 calc R U . . .
H22B H 1.0985 0.8319 0.9526 0.069 Uiso 1 1 calc R U . . .
H22C H 1.0353 0.7092 0.9241 0.069 Uiso 1 1 calc R U . . .
C23 C 0.9807(17) 0.5906(13) 0.6598(16) 0.043(4) Uani 1 1 d . . . . .
H23A H 0.9715 0.5186 0.6514 0.065 Uiso 1 1 calc R U . . .
H23B H 0.9734 0.5979 0.5945 0.065 Uiso 1 1 calc R U . . .
H23C H 0.9119 0.6057 0.6747 0.065 Uiso 1 1 calc R U . . .
C24 C 1.250(2) 0.6066(15) 0.6510(13) 0.045(5) Uani 1 1 d . U . . .
H24A H 1.3183 0.6496 0.6406 0.067 Uiso 1 1 calc R U . . .
H24B H 1.1679 0.5735 0.5857 0.067 Uiso 1 1 calc R U . . .
H24C H 1.2757 0.5520 0.6694 0.067 Uiso 1 1 calc R U . . .
C25 C 0.6950(13) 0.8521(12) 0.7487(12) 0.025(3) Uani 1 1 d . U . . .
C26 C 0.6467(17) 0.9042(13) 0.6840(13) 0.033(4) Uani 1 1 d . U . . .
C27 C 0.5423(13) 0.8259(13) 0.5812(13) 0.029(3) Uani 1 1 d . U . . .
C28 C 0.5255(13) 0.7253(11) 0.5802(11) 0.024(3) Uani 1 1 d . U . . .
C29 C 0.6210(14) 0.7397(11) 0.6870(11) 0.023(3) Uani 1 1 d . U . . .
C30 C 0.8000(16) 0.9006(14) 0.8643(12) 0.035(4) Uani 1 1 d . U . . .
H30A H 0.8726 0.9601 0.8755 0.052 Uiso 1 1 calc R U . . .
H30B H 0.8318 0.8476 0.8802 0.052 Uiso 1 1 calc R U . . .
H30C H 0.7628 0.9252 0.9109 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6887(18) 1.0202(14) 0.7167(18) 0.045(5) Uani 1 1 d . U . . .
H31A H 0.6163 1.0409 0.7167 0.068 Uiso 1 1 calc R U . . .
H31B H 0.7150 1.0394 0.6669 0.068 Uiso 1 1 calc R U . . .
H31C H 0.7626 1.0564 0.7878 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4557(19) 0.8499(17) 0.4919(16) 0.047(5) Uani 1 1 d . U . . .
H32A H 0.4033 0.7851 0.4272 0.071 Uiso 1 1 calc R U . . .
H32B H 0.5111 0.9017 0.4789 0.071 Uiso 1 1 calc R U . . .
H32C H 0.3979 0.8782 0.5131 0.071 Uiso 1 1 calc R U . . .
C33 C 0.426(2) 0.6187(15) 0.4919(15) 0.050(5) Uani 1 1 d . . . . .
H33A H 0.3384 0.6126 0.4815 0.075 Uiso 1 1 calc R U . . .
H33B H 0.4453 0.5625 0.5113 0.075 Uiso 1 1 calc R U . . .
H33C H 0.4316 0.6124 0.4263 0.075 Uiso 1 1 calc R U . . .
C34 C 0.642(2) 0.6529(13) 0.7203(15) 0.041(4) Uani 1 1 d . . . . .
H34A H 0.7284 0.6805 0.7806 0.062 Uiso 1 1 calc R U . . .
H34B H 0.6355 0.5960 0.6613 0.062 Uiso 1 1 calc R U . . .
H34C H 0.5752 0.6259 0.7406 0.062 Uiso 1 1 calc R U . . .


_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 N1 2.137(12) . ?
Ir1 C7 2.142(14) . ?
Ir1 C8 2.148(13) . ?
Ir1 C9 2.157(13) . ?
Ir1 C6 2.167(12) . ?
Ir1 C5 2.180(12) . ?
Ir1 Cl1 2.428(3) . ?
Ir1 Cl2 2.430(3) . ?
Ir2 C19 2.107(16) . ?
Ir2 N2 2.144(11) . ?
Ir2 C15 2.154(13) . ?
Ir2 C18 2.155(14) . ?
Ir2 C16 2.172(13) . ?
Ir2 C17 2.178(15) . ?
Ir2 Cl3 2.404(4) . ?
Ir2 Cl4 2.426(3) . ?
Ir3 N4 2.004(11) . ?
Ir3 N3 2.005(10) . ?
Ir3 C28 2.144(14) . ?
Ir3 C26 2.146(15) . ?
Ir3 C29 2.146(13) . ?
Ir3 C25 2.150(14) . ?
Ir3 C27 2.156(13) . ?
N1 C4 1.321(19) . ?
N1 C1 1.38(2) . ?
N2 C2 1.311(17) . ?
N2 C3 1.366(19) . ?
N3 C1 1.293(18) . ?
N4 C2 1.336(16) . ?
C1 C2 1.463(17) . ?
C3 C4 1.36(2) . ?
C5 C6 1.423(19) . ?
C5 C9 1.43(2) . ?
C5 C10 1.501(19) . ?
C6 C7 1.471(18) . ?
C6 C11 1.49(2) . ?
C7 C8 1.43(2) . ?
C7 C12 1.50(2) . ?
C8 C9 1.467(19) . ?
C8 C13 1.49(2) . ?
C9 C14 1.52(2) . ?
C15 C16 1.42(2) . ?
C15 C19 1.43(2) . ?
C15 C20 1.53(2) . ?
C16 C17 1.47(2) . ?
C16 C21 1.48(2) . ?
C17 C18 1.42(2) . ?
C17 C22 1.44(2) . ?
C18 C19 1.46(2) . ?
C18 C23 1.52(2) . ?
C19 C24 1.507(19) . ?
C25 C26 1.41(2) . ?
C25 C29 1.44(2) . ?
C25 C30 1.52(2) . ?
C26 C27 1.44(2) . ?
C26 C31 1.48(2) . ?
C27 C28 1.39(2) . ?
C27 C32 1.53(2) . ?
C28 C29 1.49(2) . ?
C28 C33 1.51(2) . ?
C29 C34 1.49(2) . ?

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
N1 Ir1 C7 92.4(5) . . ?
N1 Ir1 C8 104.9(5) . . ?
C7 Ir1 C8 38.8(5) . . ?
N1 Ir1 C9 143.6(5) . . ?
C7 Ir1 C9 65.2(5) . . ?
C8 Ir1 C9 39.9(5) . . ?
N1 Ir1 C6 116.2(5) . . ?
C7 Ir1 C6 39.9(5) . . ?
C8 Ir1 C6 66.4(5) . . ?
C9 Ir1 C6 64.9(5) . . ?
N1 Ir1 C5 154.2(5) . . ?
C7 Ir1 C5 65.1(5) . . ?
C8 Ir1 C5 65.8(5) . . ?
C9 Ir1 C5 38.4(5) . . ?
C6 Ir1 C5 38.2(5) . . ?
N1 Ir1 Cl1 91.1(3) . . ?
C7 Ir1 Cl1 129.9(4) . . ?
C8 Ir1 Cl1 159.7(4) . . ?
C9 Ir1 Cl1 125.3(4) . . ?
C6 Ir1 Cl1 95.5(4) . . ?
C5 Ir1 Cl1 94.4(4) . . ?
N1 Ir1 Cl2 86.4(4) . . ?
C7 Ir1 Cl2 140.8(4) . . ?
C8 Ir1 Cl2 104.0(4) . . ?
C9 Ir1 Cl2 93.8(4) . . ?
C6 Ir1 Cl2 156.7(4) . . ?
C5 Ir1 Cl2 118.7(4) . . ?
Cl1 Ir1 Cl2 89.22(13) . . ?
C19 Ir2 N2 103.2(5) . . ?
C19 Ir2 C15 39.3(6) . . ?
N2 Ir2 C15 140.8(5) . . ?
C19 Ir2 C18 40.2(6) . . ?
N2 Ir2 C18 94.0(5) . . ?
C15 Ir2 C18 64.7(6) . . ?
C19 Ir2 C16 66.2(5) . . ?
N2 Ir2 C16 156.9(5) . . ?
C15 Ir2 C16 38.4(6) . . ?
C18 Ir2 C16 64.4(6) . . ?
C19 Ir2 C17 66.9(6) . . ?
N2 Ir2 C17 118.1(5) . . ?
C15 Ir2 C17 65.4(6) . . ?
C18 Ir2 C17 38.1(6) . . ?
C16 Ir2 C17 39.4(6) . . ?
C19 Ir2 Cl3 104.1(5) . . ?
N2 Ir2 Cl3 85.2(3) . . ?
C15 Ir2 Cl3 93.3(4) . . ?
C18 Ir2 Cl3 143.1(4) . . ?
C16 Ir2 Cl3 116.8(4) . . ?
C17 Ir2 Cl3 156.0(4) . . ?
C19 Ir2 Cl4 160.6(4) . . ?
N2 Ir2 Cl4 92.1(3) . . ?
C15 Ir2 Cl4 127.1(4) . . ?
C18 Ir2 Cl4 128.1(4) . . ?
C16 Ir2 Cl4 95.2(4) . . ?
C17 Ir2 Cl4 95.5(4) . . ?
Cl3 Ir2 Cl4 88.77(13) . . ?
N4 Ir3 N3 78.0(5) . . ?
N4 Ir3 C28 155.3(5) . . ?
N3 Ir3 C28 109.6(5) . . ?
N4 Ir3 C26 123.9(6) . . ?
N3 Ir3 C26 141.3(6) . . ?
C28 Ir3 C26 65.0(6) . . ?
N4 Ir3 C29 118.3(5) . . ?
N3 Ir3 C29 137.3(5) . . ?
C28 Ir3 C29 40.6(6) . . ?
C26 Ir3 C29 64.9(6) . . ?
N4 Ir3 C25 105.3(5) . . ?
N3 Ir3 C25 176.0(5) . . ?
C28 Ir3 C25 66.5(5) . . ?
C26 Ir3 C25 38.5(6) . . ?
C29 Ir3 C25 39.1(5) . . ?
N4 Ir3 C27 161.7(6) . . ?
N3 Ir3 C27 112.1(6) . . ?
C28 Ir3 C27 37.7(6) . . ?
C26 Ir3 C27 39.2(6) . . ?
C29 Ir3 C27 65.3(6) . . ?
C25 Ir3 C27 65.5(6) . . ?
C4 N1 C1 117.1(12) . . ?
C4 N1 Ir1 120.5(10) . . ?
C1 N1 Ir1 121.1(9) . . ?
C2 N2 C3 116.6(11) . . ?
C2 N2 Ir2 122.2(9) . . ?
C3 N2 Ir2 118.9(9) . . ?
C1 N3 Ir3 116.7(9) . . ?
C2 N4 Ir3 117.7(9) . . ?
N3 C1 N1 125.5(12) . . ?
N3 C1 C2 116.2(12) . . ?
N1 C1 C2 118.2(12) . . ?
N2 C2 N4 126.3(12) . . ?
N2 C2 C1 122.3(11) . . ?
N4 C2 C1 111.3(11) . . ?
C4 C3 N2 122.0(13) . . ?
N1 C4 C3 123.7(13) . . ?
C6 C5 C9 109.1(11) . . ?
C6 C5 C10 124.5(14) . . ?
C9 C5 C10 126.5(14) . . ?
C6 C5 Ir1 70.4(7) . . ?
C9 C5 Ir1 69.9(7) . . ?
C10 C5 Ir1 126.2(10) . . ?
C5 C6 C7 106.8(12) . . ?
C5 C6 C11 128.2(12) . . ?
C7 C6 C11 124.8(13) . . ?
C5 C6 Ir1 71.4(7) . . ?
C7 C6 Ir1 69.1(7) . . ?
C11 C6 Ir1 128.1(10) . . ?
C8 C7 C6 109.1(12) . . ?
C8 C7 C12 125.8(13) . . ?
C6 C7 C12 124.7(14) . . ?
C8 C7 Ir1 70.8(8) . . ?
C6 C7 Ir1 70.9(7) . . ?
C12 C7 Ir1 129.6(11) . . ?
C7 C8 C9 106.3(12) . . ?
C7 C8 C13 130.0(15) . . ?
C9 C8 C13 123.4(15) . . ?
C7 C8 Ir1 70.4(8) . . ?
C9 C8 Ir1 70.4(7) . . ?
C13 C8 Ir1 128.8(11) . . ?
C5 C9 C8 108.7(12) . . ?
C5 C9 C14 127.9(13) . . ?
C8 C9 C14 123.4(14) . . ?
C5 C9 Ir1 71.7(7) . . ?
C8 C9 Ir1 69.7(7) . . ?
C14 C9 Ir1 126.7(10) . . ?
C16 C15 C19 109.7(12) . . ?
C16 C15 C20 124.7(15) . . ?
C19 C15 C20 125.6(15) . . ?
C16 C15 Ir2 71.5(8) . . ?
C19 C15 Ir2 68.6(8) . . ?
C20 C15 Ir2 127.6(11) . . ?
C15 C16 C17 108.1(13) . . ?
C15 C16 C21 124.4(15) . . ?
C17 C16 C21 127.5(15) . . ?
C15 C16 Ir2 70.1(7) . . ?
C17 C16 Ir2 70.5(8) . . ?
C21 C16 Ir2 126.0(11) . . ?
C18 C17 C22 128.2(16) . . ?
C18 C17 C16 106.2(13) . . ?
C22 C17 C16 125.5(15) . . ?
C18 C17 Ir2 70.0(8) . . ?
C22 C17 Ir2 126.9(12) . . ?
C16 C17 Ir2 70.1(8) . . ?
C17 C18 C19 110.4(13) . . ?
C17 C18 C23 129.4(15) . . ?
C19 C18 C23 120.2(14) . . ?
C17 C18 Ir2 71.8(8) . . ?
C19 C18 Ir2 68.2(9) . . ?
C23 C18 Ir2 124.6(11) . . ?
C15 C19 C18 105.3(12) . . ?
C15 C19 C24 124.5(15) . . ?
C18 C19 C24 129.1(16) . . ?
C15 C19 Ir2 72.1(8) . . ?
C18 C19 Ir2 71.7(8) . . ?
C24 C19 Ir2 129.9(12) . . ?
C26 C25 C29 107.6(13) . . ?
C26 C25 C30 128.6(15) . . ?
C29 C25 C30 123.7(14) . . ?
C26 C25 Ir3 70.6(8) . . ?
C29 C25 Ir3 70.3(7) . . ?
C30 C25 Ir3 126.8(9) . . ?
C25 C26 C27 109.1(14) . . ?
C25 C26 C31 126.3(16) . . ?
C27 C26 C31 124.5(16) . . ?
C25 C26 Ir3 71.0(9) . . ?
C27 C26 Ir3 70.8(8) . . ?
C31 C26 Ir3 127.3(12) . . ?
C28 C27 C26 108.8(13) . . ?
C28 C27 C32 125.5(15) . . ?
C26 C27 C32 125.4(15) . . ?
C28 C27 Ir3 70.7(8) . . ?
C26 C27 Ir3 70.0(8) . . ?
C32 C27 Ir3 129.7(12) . . ?
C27 C28 C29 107.5(12) . . ?
C27 C28 C33 128.5(15) . . ?
C29 C28 C33 124.0(15) . . ?
C27 C28 Ir3 71.6(8) . . ?
C29 C28 Ir3 69.8(7) . . ?
C33 C28 Ir3 126.1(11) . . ?
C25 C29 C28 107.1(13) . . ?
C25 C29 C34 126.8(14) . . ?
C28 C29 C34 126.0(14) . . ?
C25 C29 Ir3 70.6(8) . . ?
C28 C29 Ir3 69.6(8) . . ?
C34 C29 Ir3 121.7(10) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir3 N3 C1 N1 178.4(10) . . . . ?
Ir3 N3 C1 C2 1.6(15) . . . . ?
C4 N1 C1 N3 -178.3(13) . . . . ?
Ir1 N1 C1 N3 14.7(18) . . . . ?
C4 N1 C1 C2 -1.6(18) . . . . ?
Ir1 N1 C1 C2 -168.6(9) . . . . ?
C3 N2 C2 N4 -179.4(13) . . . . ?
Ir2 N2 C2 N4 18.2(18) . . . . ?
C3 N2 C2 C1 -0.4(18) . . . . ?
Ir2 N2 C2 C1 -162.7(9) . . . . ?
Ir3 N4 C2 N2 -176.3(10) . . . . ?
Ir3 N4 C2 C1 4.5(14) . . . . ?
N3 C1 C2 N2 176.8(12) . . . . ?
N1 C1 C2 N2 -0.2(18) . . . . ?
N3 C1 C2 N4 -4.0(17) . . . . ?
N1 C1 C2 N4 179.0(11) . . . . ?
C2 N2 C3 C4 3(2) . . . . ?
Ir2 N2 C3 C4 165.7(11) . . . . ?
C1 N1 C4 C3 4(2) . . . . ?
Ir1 N1 C4 C3 171.2(11) . . . . ?
N2 C3 C4 N1 -5(2) . . . . ?
C9 C5 C6 C7 0.9(14) . . . . ?
C10 C5 C6 C7 -178.6(13) . . . . ?
Ir1 C5 C6 C7 60.4(9) . . . . ?
C9 C5 C6 C11 176.2(13) . . . . ?
C10 C5 C6 C11 -3(2) . . . . ?
Ir1 C5 C6 C11 -124.3(14) . . . . ?
C9 C5 C6 Ir1 -59.4(9) . . . . ?
C10 C5 C6 Ir1 121.0(13) . . . . ?
C5 C6 C7 C8 -1.1(15) . . . . ?
C11 C6 C7 C8 -176.6(13) . . . . ?
Ir1 C6 C7 C8 60.8(10) . . . . ?
C5 C6 C7 C12 172.7(14) . . . . ?
C11 C6 C7 C12 -3(2) . . . . ?
Ir1 C6 C7 C12 -125.5(15) . . . . ?
C5 C6 C7 Ir1 -61.8(9) . . . . ?
C11 C6 C7 Ir1 122.6(13) . . . . ?
C6 C7 C8 C9 0.8(15) . . . . ?
C12 C7 C8 C9 -172.9(14) . . . . ?
Ir1 C7 C8 C9 61.6(9) . . . . ?
C6 C7 C8 C13 174.4(14) . . . . ?
C12 C7 C8 C13 1(3) . . . . ?
Ir1 C7 C8 C13 -124.7(16) . . . . ?
C6 C7 C8 Ir1 -60.9(9) . . . . ?
C12 C7 C8 Ir1 125.5(16) . . . . ?
C6 C5 C9 C8 -0.5(15) . . . . ?
C10 C5 C9 C8 179.1(13) . . . . ?
Ir1 C5 C9 C8 -60.2(9) . . . . ?
C6 C5 C9 C14 -177.6(13) . . . . ?
C10 C5 C9 C14 2(2) . . . . ?
Ir1 C5 C9 C14 122.7(14) . . . . ?
C6 C5 C9 Ir1 59.7(9) . . . . ?
C10 C5 C9 Ir1 -120.7(14) . . . . ?
C7 C8 C9 C5 -0.2(15) . . . . ?
C13 C8 C9 C5 -174.4(13) . . . . ?
Ir1 C8 C9 C5 61.4(9) . . . . ?
C7 C8 C9 C14 177.1(13) . . . . ?
C13 C8 C9 C14 3(2) . . . . ?
Ir1 C8 C9 C14 -121.3(13) . . . . ?
C7 C8 C9 Ir1 -61.6(9) . . . . ?
C13 C8 C9 Ir1 124.2(14) . . . . ?
C19 C15 C16 C17 2.5(16) . . . . ?
C20 C15 C16 C17 -176.0(14) . . . . ?
Ir2 C15 C16 C17 60.6(10) . . . . ?
C19 C15 C16 C21 -178.7(14) . . . . ?
C20 C15 C16 C21 3(2) . . . . ?
Ir2 C15 C16 C21 -120.6(15) . . . . ?
C19 C15 C16 Ir2 -58.1(10) . . . . ?
C20 C15 C16 Ir2 123.4(15) . . . . ?
C15 C16 C17 C18 0.8(16) . . . . ?
C21 C16 C17 C18 -178.0(14) . . . . ?
Ir2 C16 C17 C18 61.1(10) . . . . ?
C15 C16 C17 C22 178.0(15) . . . . ?
C21 C16 C17 C22 -1(3) . . . . ?
Ir2 C16 C17 C22 -121.7(16) . . . . ?
C15 C16 C17 Ir2 -60.3(10) . . . . ?
C21 C16 C17 Ir2 121.0(16) . . . . ?
C22 C17 C18 C19 179.1(16) . . . . ?
C16 C17 C18 C19 -3.8(17) . . . . ?
Ir2 C17 C18 C19 57.4(10) . . . . ?
C22 C17 C18 C23 2(3) . . . . ?
C16 C17 C18 C23 178.7(14) . . . . ?
Ir2 C17 C18 C23 -120.2(16) . . . . ?
C22 C17 C18 Ir2 121.8(17) . . . . ?
C16 C17 C18 Ir2 -61.1(10) . . . . ?
C16 C15 C19 C18 -4.7(16) . . . . ?
C20 C15 C19 C18 173.9(14) . . . . ?
Ir2 C15 C19 C18 -64.5(10) . . . . ?
C16 C15 C19 C24 -173.6(15) . . . . ?
C20 C15 C19 C24 5(3) . . . . ?
Ir2 C15 C19 C24 126.6(17) . . . . ?
C16 C15 C19 Ir2 59.8(10) . . . . ?
C20 C15 C19 Ir2 -121.7(15) . . . . ?
C17 C18 C19 C15 5.2(17) . . . . ?
C23 C18 C19 C15 -176.9(13) . . . . ?
Ir2 C18 C19 C15 64.8(10) . . . . ?
C17 C18 C19 C24 173.5(16) . . . . ?
C23 C18 C19 C24 -9(2) . . . . ?
Ir2 C18 C19 C24 -127.0(17) . . . . ?
C17 C18 C19 Ir2 -59.5(10) . . . . ?
C23 C18 C19 Ir2 118.3(13) . . . . ?
C29 C25 C26 C27 0.0(16) . . . . ?
C30 C25 C26 C27 -177.1(13) . . . . ?
Ir3 C25 C26 C27 60.8(10) . . . . ?
C29 C25 C26 C31 176.4(15) . . . . ?
C30 C25 C26 C31 -1(3) . . . . ?
Ir3 C25 C26 C31 -122.8(17) . . . . ?
C29 C25 C26 Ir3 -60.8(9) . . . . ?
C30 C25 C26 Ir3 122.1(14) . . . . ?
C25 C26 C27 C28 -0.7(17) . . . . ?
C31 C26 C27 C28 -177.1(15) . . . . ?
Ir3 C26 C27 C28 60.2(10) . . . . ?
C25 C26 C27 C32 174.0(15) . . . . ?
C31 C26 C27 C32 -2(3) . . . . ?
Ir3 C26 C27 C32 -125.1(16) . . . . ?
C25 C26 C27 Ir3 -60.9(10) . . . . ?
C31 C26 C27 Ir3 122.6(16) . . . . ?
C26 C27 C28 C29 1.0(16) . . . . ?
C32 C27 C28 C29 -173.6(14) . . . . ?
Ir3 C27 C28 C29 60.9(9) . . . . ?
C26 C27 C28 C33 178.2(15) . . . . ?
C32 C27 C28 C33 4(3) . . . . ?
Ir3 C27 C28 C33 -121.9(17) . . . . ?
C26 C27 C28 Ir3 -59.8(10) . . . . ?
C32 C27 C28 Ir3 125.5(16) . . . . ?
C26 C25 C29 C28 0.7(15) . . . . ?
C30 C25 C29 C28 177.9(12) . . . . ?
Ir3 C25 C29 C28 -60.4(9) . . . . ?
C26 C25 C29 C34 176.6(14) . . . . ?
C30 C25 C29 C34 -6(2) . . . . ?
Ir3 C25 C29 C34 115.6(14) . . . . ?
C26 C25 C29 Ir3 61.1(10) . . . . ?
C30 C25 C29 Ir3 -121.7(13) . . . . ?
C27 C28 C29 C25 -1.1(15) . . . . ?
C33 C28 C29 C25 -178.4(14) . . . . ?
Ir3 C28 C29 C25 61.0(9) . . . . ?
C27 C28 C29 C34 -177.1(14) . . . . ?
C33 C28 C29 C34 6(2) . . . . ?
Ir3 C28 C29 C34 -115.0(14) . . . . ?
C27 C28 C29 Ir3 -62.1(10) . . . . ?
C33 C28 C29 Ir3 120.6(15) . . . . ?

_refine_diff_density_max         2.808
_refine_diff_density_min         -2.172
_refine_diff_density_rms         0.503



####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1820878'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H110 F12 Ir6 N8 O24 S4'
_chemical_formula_weight         3053.17

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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'

_cell_length_a                   17.2426(10)
_cell_length_b                   12.2074(7)
_cell_length_c                   24.9090(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.386(2)
_cell_angle_gamma                90
_cell_volume                     5157.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9615
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      58.01

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_F_000             2920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    10.694
_shelx_estimated_absorpt_T_min   0.316
_shelx_estimated_absorpt_T_max   0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37843
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.138
_diffrn_reflns_theta_max         58.167
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10906
_reflns_number_gt                9173
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 In asymmetric unit of this data, one triflate anion was 
 disordered and it was divided into two parts (68:32). C39 
 was refined isotropically and other non-hydrogen atoms were 
 refined anisotropically. 17 ISOR, 1 SIMU and 17 DFIX 
 instructions were used to restrain anions and solvents so 
 that there were 131 restraints in the data. Hydrogen of 
 methanol and water molecules could not be found and others 
 were put in calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+15.2413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10906
_refine_ls_number_parameters     678
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 . . . . .


_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 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_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
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_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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_refine_diff_density_max         3.071
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.190

####################################################################### 
# 
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 1820876'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H57 Cl3 F3 Ir3 N2 O11 S'
_chemical_formula_weight         1597.95

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2389(11)
_cell_length_b                   20.1647(16)
_cell_length_c                   19.0241(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.2420(10)
_cell_angle_gamma                90
_cell_volume                     5317.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_F_000             3064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.748
_shelx_estimated_absorpt_T_min   0.370
_shelx_estimated_absorpt_T_max   0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38214
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.469
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12098
_reflns_number_gt                9802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 One triflate anion and one methanol molecule were disordered 
 and they were divided into two parts (59:41). 3 ISOR 
 instructions were used to restrain anion so that there were 
 18 restraints in the data. Hydrogen of methanol molecule 
 could not be found and others were put in calculated 
 positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²+22.4540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12098
_refine_ls_number_parameters     638
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.22940(2) 0.81077(2) 1.01794(2) 0.02174(7) Uani 1 1 d . . . . .
Ir2 Ir 0.33292(2) 1.09258(2) 0.74374(2) 0.02217(7) Uani 1 1 d . . . . .
Ir3 Ir 0.31037(2) 0.96301(2) 1.24340(2) 0.02219(7) Uani 1 1 d . . . . .
N1 N 0.3655(4) 0.8362(3) 1.0852(3) 0.0225(10) Uani 1 1 d . . . . .
N2 N 0.5421(4) 0.8747(3) 1.1810(3) 0.0236(10) Uani 1 1 d . . . . .
Cl1 Cl 0.40812(12) 0.84859(8) 0.81739(9) 0.0288(3) Uani 1 1 d . . . . .
Cl2 Cl 0.15733(12) 1.05575(8) 0.94730(9) 0.0331(3) Uani 1 1 d . . . . .
Cl3 Cl 0.32152(12) 0.85660(8) 1.30199(9) 0.0332(3) Uani 1 1 d . . . . .
O1 O 0.2661(3) 1.0767(2) 0.8321(2) 0.0254(9) Uani 1 1 d . . . . .
O2 O 0.3712(3) 0.9935(2) 0.7793(2) 0.0245(9) Uani 1 1 d . . . . .
O3 O 0.2973(3) 0.8280(2) 0.9304(2) 0.0264(9) Uani 1 1 d . . . . .
O4 O 0.2069(3) 0.9134(2) 0.9922(2) 0.0237(9) Uani 1 1 d . . . . .
O5 O 0.2900(3) 0.9071(2) 1.1472(2) 0.0242(9) Uani 1 1 d . . . . .
O6 O 0.4527(3) 0.9432(2) 1.2346(2) 0.0245(9) Uani 1 1 d . . . . .
C1 C 0.2708(4) 1.0194(3) 0.8584(3) 0.0218(12) Uani 1 1 d . . . . .
C2 C 0.3321(4) 0.9699(3) 0.8273(3) 0.0212(12) Uani 1 1 d . . . . .
C3 C 0.3413(4) 0.9053(3) 0.8529(3) 0.0219(12) Uani 1 1 d . . . . .
C4 C 0.2958(4) 0.8859(3) 0.9066(3) 0.0214(12) Uani 1 1 d . . . . .
C5 C 0.2401(4) 0.9353(3) 0.9407(3) 0.0222(12) Uani 1 1 d . . . . .
C6 C 0.2265(4) 0.9999(3) 0.9125(3) 0.0235(12) Uani 1 1 d . . . . .
C7 C 0.3668(4) 0.8792(3) 1.1373(3) 0.0207(12) Uani 1 1 d . . . . .
C8 C 0.4582(4) 0.9002(3) 1.1865(3) 0.0224(12) Uani 1 1 d . . . . .
C9 C 0.5412(5) 0.8247(3) 1.1298(4) 0.0297(14) Uani 1 1 d . . . . .
C10 C 0.6264(5) 0.7934(4) 1.1245(5) 0.0438(19) Uani 1 1 d . . . . .
H10 H 0.6853 0.8053 1.1567 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6261(6) 0.7454(4) 1.0731(6) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.6852 0.7262 1.0683 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5402(6) 0.7249(4) 1.0283(5) 0.050(2) Uani 1 1 d . . . . .
H12 H 0.5400 0.6893 0.9956 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4548(5) 0.7560(4) 1.0311(4) 0.0368(16) Uani 1 1 d . . . . .
H13 H 0.3966 0.7431 0.9985 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4528(4) 0.8059(3) 1.0810(3) 0.0235(12) Uani 1 1 d . . . . .
C15 C 0.1229(5) 0.7413(3) 0.9648(3) 0.0296(14) Uani 1 1 d . . . . .
C16 C 0.1972(5) 0.7069(3) 1.0162(4) 0.0311(14) Uani 1 1 d . . . . .
C17 C 0.1983(5) 0.7325(3) 1.0861(3) 0.0291(14) Uani 1 1 d . . . . .
C18 C 0.1261(5) 0.7844(3) 1.0789(4) 0.0318(14) Uani 1 1 d . . . . .
C19 C 0.0783(5) 0.7876(4) 1.0045(4) 0.0325(15) Uani 1 1 d . . . . .
C20 C 0.0971(6) 0.7264(4) 0.8853(4) 0.0424(19) Uani 1 1 d . . . . .
H20A H 0.0648 0.6833 0.8772 0.064 Uiso 1 1 calc R U . . .
H20B H 0.1560 0.7254 0.8668 0.064 Uiso 1 1 calc R U . . .
H20C H 0.0537 0.7609 0.8600 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2541(6) 0.6507(3) 0.9979(4) 0.0422(18) Uani 1 1 d . . . . .
H21A H 0.3112 0.6437 1.0372 0.063 Uiso 1 1 calc R U . . .
H21B H 0.2745 0.6606 0.9532 0.063 Uiso 1 1 calc R U . . .
H21C H 0.2144 0.6105 0.9912 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2636(6) 0.7100(4) 1.1553(4) 0.0436(19) Uani 1 1 d . . . . .
H22A H 0.2296 0.6778 1.1790 0.065 Uiso 1 1 calc R U . . .
H22B H 0.2826 0.7483 1.1872 0.065 Uiso 1 1 calc R U . . .
H22C H 0.3213 0.6894 1.1451 0.065 Uiso 1 1 calc R U . . .
C23 C 0.1000(6) 0.8201(4) 1.1414(5) 0.045(2) Uani 1 1 d . . . . .
H23A H 0.0590 0.7915 1.1634 0.067 Uiso 1 1 calc R U . . .
H23B H 0.0652 0.8610 1.1240 0.067 Uiso 1 1 calc R U . . .
H23C H 0.1590 0.8311 1.1774 0.067 Uiso 1 1 calc R U . . .
C24 C -0.0039(6) 0.8341(4) 0.9724(5) 0.0471(19) Uani 1 1 d . . . . .
H24A H -0.0058 0.8411 0.9212 0.071 Uiso 1 1 calc R U . . .
H24B H 0.0059 0.8766 0.9979 0.071 Uiso 1 1 calc R U . . .
H24C H -0.0650 0.8145 0.9774 0.071 Uiso 1 1 calc R U . . .
C25 C 0.2634(5) 1.0643(3) 0.6357(4) 0.0325(15) Uani 1 1 d . . . . .
C26 C 0.2025(5) 1.1063(4) 0.6642(4) 0.0382(17) Uani 1 1 d . . . . .
C27 C 0.2496(5) 1.1696(4) 0.6838(4) 0.0377(17) Uani 1 1 d . . . . .
C28 C 0.3417(5) 1.1660(3) 0.6636(3) 0.0280(14) Uani 1 1 d . . . . .
C29 C 0.3519(5) 1.1001(3) 0.6366(3) 0.0279(14) Uani 1 1 d . . . . .
C30 C 0.2450(7) 0.9938(4) 0.6093(5) 0.052(2) Uani 1 1 d . . . . .
H30A H 0.2046 0.9714 0.6374 0.077 Uiso 1 1 calc R U . . .
H30B H 0.3066 0.9703 0.6154 0.077 Uiso 1 1 calc R U . . .
H30C H 0.2118 0.9940 0.5582 0.077 Uiso 1 1 calc R U . . .
C31 C 0.1054(6) 1.0875(5) 0.6774(6) 0.063(3) Uani 1 1 d . . . . .
H31A H 0.0558 1.0924 0.6325 0.095 Uiso 1 1 calc R U . . .
H31B H 0.0901 1.1165 0.7146 0.095 Uiso 1 1 calc R U . . .
H31C H 0.1072 1.0413 0.6937 0.095 Uiso 1 1 calc R U . . .
C32 C 0.2048(6) 1.2286(4) 0.7087(5) 0.053(2) Uani 1 1 d . . . . .
H32A H 0.2553 1.2572 0.7368 0.080 Uiso 1 1 calc R U . . .
H32B H 0.1612 1.2145 0.7390 0.080 Uiso 1 1 calc R U . . .
H32C H 0.1682 1.2531 0.6668 0.080 Uiso 1 1 calc R U . . .
C33 C 0.4142(6) 1.2197(4) 0.6721(4) 0.0418(18) Uani 1 1 d . . . . .
H33A H 0.4004 1.2480 0.6291 0.063 Uiso 1 1 calc R U . . .
H33B H 0.4787 1.2003 0.6781 0.063 Uiso 1 1 calc R U . . .
H33C H 0.4116 1.2463 0.7148 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4332(6) 1.0752(4) 0.6058(4) 0.0381(17) Uani 1 1 d . . . . .
H34A H 0.4154 1.0789 0.5531 0.057 Uiso 1 1 calc R U . . .
H34B H 0.4462 1.0287 0.6195 0.057 Uiso 1 1 calc R U . . .
H34C H 0.4911 1.1017 0.6248 0.057 Uiso 1 1 calc R U . . .
C35 C 0.1879(5) 1.0252(4) 1.2109(4) 0.0363(16) Uani 1 1 d . . . . .
C36 C 0.1936(5) 1.0022(4) 1.2826(4) 0.0377(17) Uani 1 1 d . . . . .
C37 C 0.2849(5) 1.0247(3) 1.3284(4) 0.0320(15) Uani 1 1 d . . . . .
C38 C 0.3321(5) 1.0624(3) 1.2838(4) 0.0307(14) Uani 1 1 d . . . . .
C39 C 0.2726(6) 1.0623(3) 1.2092(4) 0.0378(17) Uani 1 1 d . . . . .
C40 C 0.1086(6) 1.0121(5) 1.1465(5) 0.059(3) Uani 1 1 d . . . . .
H40A H 0.0794 1.0542 1.1270 0.088 Uiso 1 1 calc R U . . .
H40B H 0.0595 0.9842 1.1604 0.088 Uiso 1 1 calc R U . . .
H40C H 0.1346 0.9893 1.1095 0.088 Uiso 1 1 calc R U . . .
C41 C 0.1189(6) 0.9614(5) 1.3094(6) 0.060(3) Uani 1 1 d . . . . .
H41A H 0.0700 0.9452 1.2679 0.091 Uiso 1 1 calc R U . . .
H41B H 0.0880 0.9891 1.3399 0.091 Uiso 1 1 calc R U . . .
H41C H 0.1506 0.9236 1.3375 0.091 Uiso 1 1 calc R U . . .
C42 C 0.3172(6) 1.0133(4) 1.4066(4) 0.0466(19) Uani 1 1 d . . . . .
H42A H 0.3871 1.0201 1.4215 0.070 Uiso 1 1 calc R U . . .
H42B H 0.3017 0.9678 1.4178 0.070 Uiso 1 1 calc R U . . .
H42C H 0.2844 1.0445 1.4324 0.070 Uiso 1 1 calc R U . . .
C43 C 0.4302(6) 1.0943(4) 1.3058(4) 0.0437(19) Uani 1 1 d . . . . .
H43A H 0.4626 1.0790 1.3542 0.065 Uiso 1 1 calc R U . . .
H43B H 0.4229 1.1426 1.3062 0.065 Uiso 1 1 calc R U . . .
H43C H 0.4689 1.0820 1.2714 0.065 Uiso 1 1 calc R U . . .
C44 C 0.2964(9) 1.0997(4) 1.1483(5) 0.064(3) Uani 1 1 d . . . . .
H44A H 0.2661 1.0782 1.1026 0.096 Uiso 1 1 calc R U . . .
H44B H 0.3666 1.1005 1.1539 0.096 Uiso 1 1 calc R U . . .
H44C H 0.2723 1.1453 1.1484 0.096 Uiso 1 1 calc R U . . .
C46 C 0.9322(11) 0.3760(8) 0.7244(9) 0.107(5) Uani 1 1 d . . . . .
S1 S 0.1235(3) 0.3430(2) 0.9331(2) 0.0642(13) Uani 0.591(9) 1 d . . P A 1
O7 O 0.1433(6) 0.3646(4) 0.8671(4) 0.090(2) Uani 0.591(9) 1 d . . P A 1
O8 O 0.2072(6) 0.3508(5) 0.9919(5) 0.106(3) Uani 0.591(9) 1 d . . P A 1
O9 O 0.0904(7) 0.2788(4) 0.9250(5) 0.109(3) Uani 0.591(9) 1 d . . P A 1
C45 C 0.0329(4) 0.3967(3) 0.9510(3) 0.0683(17) Uani 0.591(9) 1 d . . P A 1
F1 F -0.0460(6) 0.3875(6) 0.8986(6) 0.145(4) Uani 0.591(9) 1 d . U P A 1
F2 F 0.0029(8) 0.3768(6) 1.0110(6) 0.151(5) Uani 0.591(9) 1 d . U P A 1
F3 F 0.0633(9) 0.4579(4) 0.9555(7) 0.154(5) Uani 0.591(9) 1 d . U P A 1
O10 O 1.0336(9) 0.3513(6) 0.7274(6) 0.071(4) Uani 0.591(9) 1 d . . P A 1
C45' C 0.1235(3) 0.3430(2) 0.9331(2) 0.0642(13) Uani 0.409(9) 1 d . . P A 2
F1' F 0.1433(6) 0.3646(4) 0.8671(4) 0.090(2) Uani 0.409(9) 1 d . . P A 2
F2' F 0.2072(6) 0.3508(5) 0.9919(5) 0.106(3) Uani 0.409(9) 1 d . . P A 2
F3' F 0.0904(7) 0.2788(4) 0.9250(5) 0.109(3) Uani 0.409(9) 1 d . . P A 2
S1' S 0.0329(4) 0.3967(3) 0.9510(3) 0.0683(17) Uani 0.409(9) 1 d . . P A 2
O7' O -0.0460(6) 0.3875(6) 0.8986(6) 0.145(4) Uani 0.409(9) 1 d . . P A 2
O8' O 0.0029(8) 0.3768(6) 1.0110(6) 0.151(5) Uani 0.409(9) 1 d . . P A 2
O9' O 0.0633(9) 0.4579(4) 0.9555(7) 0.154(5) Uani 0.409(9) 1 d . . P A 2
O10' O 0.903(2) 0.4273(12) 0.7586(11) 0.112(9) Uani 0.409(9) 1 d . . P A 2


_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 N1 2.126(5) . ?
Ir1 O4 2.134(4) . ?
Ir1 O3 2.137(4) . ?
Ir1 C18 2.138(7) . ?
Ir1 C15 2.140(6) . ?
Ir1 C16 2.142(7) . ?
Ir1 C17 2.152(6) . ?
Ir1 C19 2.158(6) . ?
Ir2 N2 2.118(5) 3_677 ?
Ir2 C27 2.121(7) . ?
Ir2 C29 2.123(6) . ?
Ir2 C26 2.128(7) . ?
Ir2 O1 2.138(4) . ?
Ir2 O2 2.139(4) . ?
Ir2 C25 2.145(7) . ?
Ir2 C28 2.149(6) . ?
Ir3 O6 2.110(4) . ?
Ir3 O5 2.113(4) . ?
Ir3 C35 2.122(7) . ?
Ir3 C36 2.125(7) . ?
Ir3 C37 2.135(6) . ?
Ir3 C39 2.135(7) . ?
Ir3 C38 2.143(6) . ?
Ir3 Cl3 2.4062(17) . ?
N1 C7 1.315(8) . ?
N1 C14 1.404(8) . ?
N2 C8 1.327(8) . ?
N2 C9 1.399(8) . ?
N2 Ir2 2.118(5) 3_677 ?
Cl1 C3 1.722(6) . ?
Cl2 C6 1.725(6) . ?
O1 C1 1.254(7) . ?
O2 C2 1.267(7) . ?
O3 C4 1.251(7) . ?
O4 C5 1.262(7) . ?
O5 C7 1.280(7) . ?
O6 C8 1.274(7) . ?
C1 C6 1.382(8) . ?
C1 C2 1.532(8) . ?
C2 C3 1.385(8) . ?
C3 C4 1.384(8) . ?
C4 C5 1.511(8) . ?
C5 C6 1.403(9) . ?
C7 C8 1.480(8) . ?
C9 C10 1.391(10) . ?
C9 C14 1.435(9) . ?
C10 C11 1.374(12) . ?
C11 C12 1.384(13) . ?
C12 C13 1.380(11) . ?
C13 C14 1.387(9) . ?
C15 C19 1.435(10) . ?
C15 C16 1.443(9) . ?
C15 C20 1.504(9) . ?
C16 C17 1.424(10) . ?
C16 C21 1.481(11) . ?
C17 C18 1.452(10) . ?
C17 C22 1.497(9) . ?
C18 C19 1.424(10) . ?
C18 C23 1.508(10) . ?
C19 C24 1.514(11) . ?
C25 C26 1.408(11) . ?
C25 C29 1.449(9) . ?
C25 C30 1.509(11) . ?
C26 C27 1.450(11) . ?
C26 C31 1.509(11) . ?
C27 C28 1.450(10) . ?
C27 C32 1.478(11) . ?
C28 C29 1.443(10) . ?
C28 C33 1.480(10) . ?
C29 C34 1.499(10) . ?
C35 C39 1.424(11) . ?
C35 C36 1.427(11) . ?
C35 C40 1.488(11) . ?
C36 C37 1.462(10) . ?
C36 C41 1.521(11) . ?
C37 C38 1.416(10) . ?
C37 C42 1.471(11) . ?
C38 C39 1.478(10) . ?
C38 C43 1.508(10) . ?
C39 C44 1.485(12) . ?
C46 O10' 1.34(3) . ?
C46 O10 1.516(18) . ?
S1 O9 1.373(9) . ?
S1 O7 1.417(8) . ?
S1 O8 1.445(8) . ?
S1 C45 1.777(7) . ?
C45 F3 1.303(10) . ?
C45 F1 1.333(10) . ?
C45 F2 1.368(10) . ?
C45' F3' 1.373(9) . ?
C45' F1' 1.417(8) . ?
C45' F2' 1.445(8) . ?
C45' S1' 1.777(7) . ?
S1' O9' 1.303(10) . ?
S1' O7' 1.333(10) . ?
S1' O8' 1.368(10) . ?

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
N1 Ir1 O4 88.41(18) . . ?
N1 Ir1 O3 85.22(19) . . ?
O4 Ir1 O3 74.65(16) . . ?
N1 Ir1 C18 112.3(2) . . ?
O4 Ir1 C18 106.2(2) . . ?
O3 Ir1 C18 162.4(2) . . ?
N1 Ir1 C15 153.1(2) . . ?
O4 Ir1 C15 118.2(2) . . ?
O3 Ir1 C15 97.9(2) . . ?
C18 Ir1 C15 65.9(3) . . ?
N1 Ir1 C16 114.1(2) . . ?
O4 Ir1 C16 157.5(2) . . ?
O3 Ir1 C16 106.3(2) . . ?
C18 Ir1 C16 66.1(3) . . ?
C15 Ir1 C16 39.4(2) . . ?
N1 Ir1 C17 95.7(2) . . ?
O4 Ir1 C17 143.9(2) . . ?
O3 Ir1 C17 141.4(2) . . ?
C18 Ir1 C17 39.6(3) . . ?
C15 Ir1 C17 65.4(2) . . ?
C16 Ir1 C17 38.7(3) . . ?
N1 Ir1 C19 150.5(2) . . ?
O4 Ir1 C19 95.1(2) . . ?
O3 Ir1 C19 124.0(2) . . ?
C18 Ir1 C19 38.7(3) . . ?
C15 Ir1 C19 39.0(3) . . ?
C16 Ir1 C19 65.3(3) . . ?
C17 Ir1 C19 64.9(3) . . ?
N2 Ir2 C27 114.5(3) 3_677 . ?
N2 Ir2 C29 110.8(2) 3_677 . ?
C27 Ir2 C29 67.0(3) . . ?
N2 Ir2 C26 154.4(3) 3_677 . ?
C27 Ir2 C26 39.9(3) . . ?
C29 Ir2 C26 65.8(3) . . ?
N2 Ir2 O1 88.36(18) 3_677 . ?
C27 Ir2 O1 103.8(2) . . ?
C29 Ir2 O1 160.7(2) . . ?
C26 Ir2 O1 96.1(2) . . ?
N2 Ir2 O2 87.89(18) 3_677 . ?
C27 Ir2 O2 157.6(3) . . ?
C29 Ir2 O2 107.0(2) . . ?
C26 Ir2 O2 117.7(2) . . ?
O1 Ir2 O2 74.80(16) . . ?
N2 Ir2 C25 149.6(2) 3_677 . ?
C27 Ir2 C25 66.5(3) . . ?
C29 Ir2 C25 39.7(3) . . ?
C26 Ir2 C25 38.5(3) . . ?
O1 Ir2 C25 121.6(2) . . ?
O2 Ir2 C25 94.8(2) . . ?
N2 Ir2 C28 95.1(2) 3_677 . ?
C27 Ir2 C28 39.7(3) . . ?
C29 Ir2 C28 39.5(3) . . ?
C26 Ir2 C28 65.7(3) . . ?
O1 Ir2 C28 140.4(2) . . ?
O2 Ir2 C28 144.7(2) . . ?
C25 Ir2 C28 65.9(3) . . ?
O6 Ir3 O5 76.91(16) . . ?
O6 Ir3 C35 146.0(3) . . ?
O5 Ir3 C35 97.0(2) . . ?
O6 Ir3 C36 160.4(2) . . ?
O5 Ir3 C36 122.7(3) . . ?
C35 Ir3 C36 39.3(3) . . ?
O6 Ir3 C37 120.2(2) . . ?
O5 Ir3 C37 162.4(2) . . ?
C35 Ir3 C37 66.8(3) . . ?
C36 Ir3 C37 40.1(3) . . ?
O6 Ir3 C39 109.5(3) . . ?
O5 Ir3 C39 105.1(2) . . ?
C35 Ir3 C39 39.1(3) . . ?
C36 Ir3 C39 66.1(3) . . ?
C37 Ir3 C39 67.1(3) . . ?
O6 Ir3 C38 98.3(2) . . ?
O5 Ir3 C38 142.2(2) . . ?
C35 Ir3 C38 66.0(3) . . ?
C36 Ir3 C38 65.6(3) . . ?
C37 Ir3 C38 38.7(3) . . ?
C39 Ir3 C38 40.4(3) . . ?
O6 Ir3 Cl3 84.55(13) . . ?
O5 Ir3 Cl3 84.65(13) . . ?
C35 Ir3 Cl3 128.7(2) . . ?
C36 Ir3 Cl3 98.2(2) . . ?
C37 Ir3 Cl3 100.0(2) . . ?
C39 Ir3 Cl3 164.2(2) . . ?
C38 Ir3 Cl3 132.74(19) . . ?
C7 N1 C14 118.1(5) . . ?
C7 N1 Ir1 117.8(4) . . ?
C14 N1 Ir1 123.9(4) . . ?
C8 N2 C9 118.1(5) . . ?
C8 N2 Ir2 117.2(4) . 3_677 ?
C9 N2 Ir2 124.5(4) . 3_677 ?
C1 O1 Ir2 117.3(4) . . ?
C2 O2 Ir2 117.2(4) . . ?
C4 O3 Ir1 117.5(4) . . ?
C5 O4 Ir1 117.0(4) . . ?
C7 O5 Ir3 114.1(4) . . ?
C8 O6 Ir3 113.8(4) . . ?
O1 C1 C6 124.6(6) . . ?
O1 C1 C2 115.5(5) . . ?
C6 C1 C2 119.9(5) . . ?
O2 C2 C3 125.8(6) . . ?
O2 C2 C1 114.6(5) . . ?
C3 C2 C1 119.6(5) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 Cl1 119.7(5) . . ?
C2 C3 Cl1 120.1(5) . . ?
O3 C4 C3 124.0(6) . . ?
O3 C4 C5 115.3(5) . . ?
C3 C4 C5 120.7(5) . . ?
O4 C5 C6 125.3(6) . . ?
O4 C5 C4 115.5(5) . . ?
C6 C5 C4 119.2(5) . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 Cl2 119.8(5) . . ?
C5 C6 Cl2 120.0(5) . . ?
O5 C7 N1 122.3(5) . . ?
O5 C7 C8 116.0(5) . . ?
N1 C7 C8 121.6(5) . . ?
O6 C8 N2 121.7(5) . . ?
O6 C8 C7 117.3(5) . . ?
N2 C8 C7 121.0(5) . . ?
C10 C9 N2 120.6(6) . . ?
C10 C9 C14 118.9(6) . . ?
N2 C9 C14 120.5(6) . . ?
C11 C10 C9 120.7(7) . . ?
C10 C11 C12 120.4(7) . . ?
C13 C12 C11 120.3(7) . . ?
C12 C13 C14 120.7(7) . . ?
C13 C14 N1 120.8(6) . . ?
C13 C14 C9 118.9(6) . . ?
N1 C14 C9 120.3(5) . . ?
C19 C15 C16 107.5(6) . . ?
C19 C15 C20 128.6(7) . . ?
C16 C15 C20 123.8(7) . . ?
C19 C15 Ir1 71.2(4) . . ?
C16 C15 Ir1 70.4(4) . . ?
C20 C15 Ir1 126.1(5) . . ?
C17 C16 C15 107.9(6) . . ?
C17 C16 C21 127.4(6) . . ?
C15 C16 C21 124.5(6) . . ?
C17 C16 Ir1 71.0(4) . . ?
C15 C16 Ir1 70.2(4) . . ?
C21 C16 Ir1 128.7(5) . . ?
C16 C17 C18 108.4(6) . . ?
C16 C17 C22 125.7(7) . . ?
C18 C17 C22 125.8(7) . . ?
C16 C17 Ir1 70.3(4) . . ?
C18 C17 Ir1 69.7(4) . . ?
C22 C17 Ir1 125.5(5) . . ?
C19 C18 C17 107.1(6) . . ?
C19 C18 C23 127.9(7) . . ?
C17 C18 C23 124.5(7) . . ?
C19 C18 Ir1 71.4(4) . . ?
C17 C18 Ir1 70.7(4) . . ?
C23 C18 Ir1 129.2(5) . . ?
C18 C19 C15 109.0(6) . . ?
C18 C19 C24 125.2(7) . . ?
C15 C19 C24 125.8(7) . . ?
C18 C19 Ir1 69.9(4) . . ?
C15 C19 Ir1 69.8(4) . . ?
C24 C19 Ir1 124.8(5) . . ?
C26 C25 C29 107.8(6) . . ?
C26 C25 C30 128.3(7) . . ?
C29 C25 C30 123.9(7) . . ?
C26 C25 Ir2 70.1(4) . . ?
C29 C25 Ir2 69.3(4) . . ?
C30 C25 Ir2 125.1(5) . . ?
C25 C26 C27 109.8(6) . . ?
C25 C26 C31 125.5(8) . . ?
C27 C26 C31 124.5(8) . . ?
C25 C26 Ir2 71.4(4) . . ?
C27 C26 Ir2 69.8(4) . . ?
C31 C26 Ir2 122.2(5) . . ?
C26 C27 C28 106.3(7) . . ?
C26 C27 C32 125.6(7) . . ?
C28 C27 C32 127.5(7) . . ?
C26 C27 Ir2 70.3(4) . . ?
C28 C27 Ir2 71.2(4) . . ?
C32 C27 Ir2 130.3(6) . . ?
C29 C28 C27 108.2(6) . . ?
C29 C28 C33 126.0(7) . . ?
C27 C28 C33 125.8(7) . . ?
C29 C28 Ir2 69.3(3) . . ?
C27 C28 Ir2 69.1(4) . . ?
C33 C28 Ir2 125.3(5) . . ?
C28 C29 C25 107.8(6) . . ?
C28 C29 C34 126.7(6) . . ?
C25 C29 C34 125.1(6) . . ?
C28 C29 Ir2 71.2(4) . . ?
C25 C29 Ir2 71.0(4) . . ?
C34 C29 Ir2 129.1(4) . . ?
C39 C35 C36 109.3(6) . . ?
C39 C35 C40 124.2(8) . . ?
C36 C35 C40 126.6(8) . . ?
C39 C35 Ir3 71.0(4) . . ?
C36 C35 Ir3 70.5(4) . . ?
C40 C35 Ir3 123.6(5) . . ?
C35 C36 C37 108.4(6) . . ?
C35 C36 C41 127.3(8) . . ?
C37 C36 C41 124.3(8) . . ?
C35 C36 Ir3 70.3(4) . . ?
C37 C36 Ir3 70.3(4) . . ?
C41 C36 Ir3 125.4(5) . . ?
C38 C37 C36 106.8(6) . . ?
C38 C37 C42 127.4(7) . . ?
C36 C37 C42 125.7(7) . . ?
C38 C37 Ir3 71.0(4) . . ?
C36 C37 Ir3 69.6(4) . . ?
C42 C37 Ir3 127.4(5) . . ?
C37 C38 C39 109.1(6) . . ?
C37 C38 C43 126.8(7) . . ?
C39 C38 C43 123.9(7) . . ?
C37 C38 Ir3 70.4(4) . . ?
C39 C38 Ir3 69.5(4) . . ?
C43 C38 Ir3 123.2(5) . . ?
C35 C39 C38 106.3(6) . . ?
C35 C39 C44 129.1(8) . . ?
C38 C39 C44 124.4(8) . . ?
C35 C39 Ir3 70.0(4) . . ?
C38 C39 Ir3 70.1(4) . . ?
C44 C39 Ir3 128.9(6) . . ?
O9 S1 O7 108.9(6) . . ?
O9 S1 O8 113.0(7) . . ?
O7 S1 O8 110.9(6) . . ?
O9 S1 C45 110.5(5) . . ?
O7 S1 C45 106.5(5) . . ?
O8 S1 C45 106.9(5) . . ?
F3 C45 F1 113.1(9) . . ?
F3 C45 F2 112.6(8) . . ?
F1 C45 F2 102.3(8) . . ?
F3 C45 S1 110.2(6) . . ?
F1 C45 S1 107.2(6) . . ?
F2 C45 S1 111.1(7) . . ?
F3' C45' F1' 108.9(6) . . ?
F3' C45' F2' 113.0(7) . . ?
F1' C45' F2' 110.9(6) . . ?
F3' C45' S1' 110.5(5) . . ?
F1' C45' S1' 106.5(5) . . ?
F2' C45' S1' 106.9(5) . . ?
O9' S1' O7' 113.1(9) . . ?
O9' S1' O8' 112.6(8) . . ?
O7' S1' O8' 102.3(8) . . ?
O9' S1' C45' 110.2(6) . . ?
O7' S1' C45' 107.2(6) . . ?
O8' S1' C45' 111.1(7) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir2 O1 C1 C6 -175.8(5) . . . . ?
Ir2 O1 C1 C2 5.2(6) . . . . ?
Ir2 O2 C2 C3 174.3(5) . . . . ?
Ir2 O2 C2 C1 -6.3(6) . . . . ?
O1 C1 C2 O2 0.7(7) . . . . ?
C6 C1 C2 O2 -178.3(5) . . . . ?
O1 C1 C2 C3 -179.8(5) . . . . ?
C6 C1 C2 C3 1.1(8) . . . . ?
O2 C2 C3 C4 179.0(6) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
O2 C2 C3 Cl1 -1.8(9) . . . . ?
C1 C2 C3 Cl1 178.8(4) . . . . ?
Ir1 O3 C4 C3 176.3(4) . . . . ?
Ir1 O3 C4 C5 -3.5(7) . . . . ?
C2 C3 C4 O3 177.0(6) . . . . ?
Cl1 C3 C4 O3 -2.2(8) . . . . ?
C2 C3 C4 C5 -3.2(9) . . . . ?
Cl1 C3 C4 C5 177.6(4) . . . . ?
Ir1 O4 C5 C6 175.1(5) . . . . ?
Ir1 O4 C5 C4 -2.9(6) . . . . ?
O3 C4 C5 O4 4.3(8) . . . . ?
C3 C4 C5 O4 -175.5(5) . . . . ?
O3 C4 C5 C6 -173.8(5) . . . . ?
C3 C4 C5 C6 6.4(8) . . . . ?
O1 C1 C6 C5 -176.9(6) . . . . ?
C2 C1 C6 C5 2.1(9) . . . . ?
O1 C1 C6 Cl2 1.2(9) . . . . ?
C2 C1 C6 Cl2 -179.9(4) . . . . ?
O4 C5 C6 C1 176.5(6) . . . . ?
C4 C5 C6 C1 -5.6(9) . . . . ?
O4 C5 C6 Cl2 -1.6(9) . . . . ?
C4 C5 C6 Cl2 176.3(4) . . . . ?
Ir3 O5 C7 N1 171.6(5) . . . . ?
Ir3 O5 C7 C8 -10.7(6) . . . . ?
C14 N1 C7 O5 -176.9(5) . . . . ?
Ir1 N1 C7 O5 -2.0(8) . . . . ?
C14 N1 C7 C8 5.5(9) . . . . ?
Ir1 N1 C7 C8 -179.6(4) . . . . ?
Ir3 O6 C8 N2 -169.9(5) . . . . ?
Ir3 O6 C8 C7 9.5(7) . . . . ?
C9 N2 C8 O6 175.9(6) . . . . ?
Ir2 N2 C8 O6 0.6(8) 3_677 . . . ?
C9 N2 C8 C7 -3.3(9) . . . . ?
Ir2 N2 C8 C7 -178.6(4) 3_677 . . . ?
O5 C7 C8 O6 0.9(8) . . . . ?
N1 C7 C8 O6 178.6(5) . . . . ?
O5 C7 C8 N2 -179.8(5) . . . . ?
N1 C7 C8 N2 -2.1(9) . . . . ?
C8 N2 C9 C10 -176.2(7) . . . . ?
Ir2 N2 C9 C10 -1.3(10) 3_677 . . . ?
C8 N2 C9 C14 5.1(9) . . . . ?
Ir2 N2 C9 C14 180.0(5) 3_677 . . . ?
N2 C9 C10 C11 -178.4(8) . . . . ?
C14 C9 C10 C11 0.3(13) . . . . ?
C9 C10 C11 C12 -3.5(15) . . . . ?
C10 C11 C12 C13 5.0(16) . . . . ?
C11 C12 C13 C14 -3.2(14) . . . . ?
C12 C13 C14 N1 -178.2(7) . . . . ?
C12 C13 C14 C9 0.0(11) . . . . ?
C7 N1 C14 C13 174.5(6) . . . . ?
Ir1 N1 C14 C13 -0.1(9) . . . . ?
C7 N1 C14 C9 -3.7(9) . . . . ?
Ir1 N1 C14 C9 -178.2(5) . . . . ?
C10 C9 C14 C13 1.4(10) . . . . ?
N2 C9 C14 C13 -179.8(6) . . . . ?
C10 C9 C14 N1 179.6(7) . . . . ?
N2 C9 C14 N1 -1.6(10) . . . . ?
C19 C15 C16 C17 -0.6(7) . . . . ?
C20 C15 C16 C17 -177.8(6) . . . . ?
Ir1 C15 C16 C17 61.3(4) . . . . ?
C19 C15 C16 C21 174.1(6) . . . . ?
C20 C15 C16 C21 -3.1(11) . . . . ?
Ir1 C15 C16 C21 -124.0(7) . . . . ?
C19 C15 C16 Ir1 -61.9(4) . . . . ?
C20 C15 C16 Ir1 120.9(6) . . . . ?
C15 C16 C17 C18 -1.3(7) . . . . ?
C21 C16 C17 C18 -175.8(7) . . . . ?
Ir1 C16 C17 C18 59.5(4) . . . . ?
C15 C16 C17 C22 179.1(6) . . . . ?
C21 C16 C17 C22 4.6(11) . . . . ?
Ir1 C16 C17 C22 -120.1(7) . . . . ?
C15 C16 C17 Ir1 -60.8(4) . . . . ?
C21 C16 C17 Ir1 124.7(7) . . . . ?
C16 C17 C18 C19 2.7(7) . . . . ?
C22 C17 C18 C19 -177.7(6) . . . . ?
Ir1 C17 C18 C19 62.6(4) . . . . ?
C16 C17 C18 C23 175.2(6) . . . . ?
C22 C17 C18 C23 -5.2(10) . . . . ?
Ir1 C17 C18 C23 -124.9(6) . . . . ?
C16 C17 C18 Ir1 -59.8(4) . . . . ?
C22 C17 C18 Ir1 119.8(7) . . . . ?
C17 C18 C19 C15 -3.1(7) . . . . ?
C23 C18 C19 C15 -175.2(6) . . . . ?
Ir1 C18 C19 C15 59.0(4) . . . . ?
C17 C18 C19 C24 178.8(6) . . . . ?
C23 C18 C19 C24 6.6(11) . . . . ?
Ir1 C18 C19 C24 -119.1(7) . . . . ?
C17 C18 C19 Ir1 -62.1(4) . . . . ?
C23 C18 C19 Ir1 125.7(7) . . . . ?
C16 C15 C19 C18 2.3(7) . . . . ?
C20 C15 C19 C18 179.3(6) . . . . ?
Ir1 C15 C19 C18 -59.1(4) . . . . ?
C16 C15 C19 C24 -179.6(6) . . . . ?
C20 C15 C19 C24 -2.6(11) . . . . ?
Ir1 C15 C19 C24 119.0(7) . . . . ?
C16 C15 C19 Ir1 61.4(4) . . . . ?
C20 C15 C19 Ir1 -121.6(7) . . . . ?
C29 C25 C26 C27 0.1(8) . . . . ?
C30 C25 C26 C27 179.0(7) . . . . ?
Ir2 C25 C26 C27 59.4(5) . . . . ?
C29 C25 C26 C31 -176.0(7) . . . . ?
C30 C25 C26 C31 2.9(12) . . . . ?
Ir2 C25 C26 C31 -116.7(8) . . . . ?
C29 C25 C26 Ir2 -59.3(4) . . . . ?
C30 C25 C26 Ir2 119.6(7) . . . . ?
C25 C26 C27 C28 2.1(8) . . . . ?
C31 C26 C27 C28 178.3(7) . . . . ?
Ir2 C26 C27 C28 62.5(4) . . . . ?
C25 C26 C27 C32 173.6(7) . . . . ?
C31 C26 C27 C32 -10.2(12) . . . . ?
Ir2 C26 C27 C32 -126.0(8) . . . . ?
C25 C26 C27 Ir2 -60.4(5) . . . . ?
C31 C26 C27 Ir2 115.8(7) . . . . ?
C26 C27 C28 C29 -3.6(7) . . . . ?
C32 C27 C28 C29 -174.8(7) . . . . ?
Ir2 C27 C28 C29 58.4(4) . . . . ?
C26 C27 C28 C33 178.8(6) . . . . ?
C32 C27 C28 C33 7.6(12) . . . . ?
Ir2 C27 C28 C33 -119.2(7) . . . . ?
C26 C27 C28 Ir2 -62.0(5) . . . . ?
C32 C27 C28 Ir2 126.8(8) . . . . ?
C27 C28 C29 C25 3.7(7) . . . . ?
C33 C28 C29 C25 -178.7(6) . . . . ?
Ir2 C28 C29 C25 62.0(4) . . . . ?
C27 C28 C29 C34 176.4(6) . . . . ?
C33 C28 C29 C34 -5.9(10) . . . . ?
Ir2 C28 C29 C34 -125.3(6) . . . . ?
C27 C28 C29 Ir2 -58.3(4) . . . . ?
C33 C28 C29 Ir2 119.3(7) . . . . ?
C26 C25 C29 C28 -2.3(7) . . . . ?
C30 C25 C29 C28 178.7(6) . . . . ?
Ir2 C25 C29 C28 -62.1(4) . . . . ?
C26 C25 C29 C34 -175.3(6) . . . . ?
C30 C25 C29 C34 5.8(10) . . . . ?
Ir2 C25 C29 C34 124.9(6) . . . . ?
C26 C25 C29 Ir2 59.8(5) . . . . ?
C30 C25 C29 Ir2 -119.2(7) . . . . ?
C39 C35 C36 C37 -0.4(8) . . . . ?
C40 C35 C36 C37 178.1(7) . . . . ?
Ir3 C35 C36 C37 60.2(5) . . . . ?
C39 C35 C36 C41 179.3(7) . . . . ?
C40 C35 C36 C41 -2.2(12) . . . . ?
Ir3 C35 C36 C41 -120.1(8) . . . . ?
C39 C35 C36 Ir3 -60.6(5) . . . . ?
C40 C35 C36 Ir3 117.9(7) . . . . ?
C35 C36 C37 C38 1.4(7) . . . . ?
C41 C36 C37 C38 -178.3(7) . . . . ?
Ir3 C36 C37 C38 61.6(4) . . . . ?
C35 C36 C37 C42 177.8(7) . . . . ?
C41 C36 C37 C42 -1.9(11) . . . . ?
Ir3 C36 C37 C42 -122.0(7) . . . . ?
C35 C36 C37 Ir3 -60.2(5) . . . . ?
C41 C36 C37 Ir3 120.1(7) . . . . ?
C36 C37 C38 C39 -1.8(7) . . . . ?
C42 C37 C38 C39 -178.2(7) . . . . ?
Ir3 C37 C38 C39 58.8(5) . . . . ?
C36 C37 C38 C43 -177.9(6) . . . . ?
C42 C37 C38 C43 5.7(11) . . . . ?
Ir3 C37 C38 C43 -117.3(7) . . . . ?
C36 C37 C38 Ir3 -60.6(4) . . . . ?
C42 C37 C38 Ir3 123.0(7) . . . . ?
C36 C35 C39 C38 -0.7(8) . . . . ?
C40 C35 C39 C38 -179.3(7) . . . . ?
Ir3 C35 C39 C38 -61.0(4) . . . . ?
C36 C35 C39 C44 -175.3(8) . . . . ?
C40 C35 C39 C44 6.1(12) . . . . ?
Ir3 C35 C39 C44 124.4(8) . . . . ?
C36 C35 C39 Ir3 60.3(5) . . . . ?
C40 C35 C39 Ir3 -118.2(7) . . . . ?
C37 C38 C39 C35 1.6(7) . . . . ?
C43 C38 C39 C35 177.8(6) . . . . ?
Ir3 C38 C39 C35 60.9(5) . . . . ?
C37 C38 C39 C44 176.5(7) . . . . ?
C43 C38 C39 C44 -7.2(11) . . . . ?
Ir3 C38 C39 C44 -124.1(8) . . . . ?
C37 C38 C39 Ir3 -59.4(5) . . . . ?
C43 C38 C39 Ir3 116.9(7) . . . . ?
O9 S1 C45 F3 -177.3(9) . . . . ?
O7 S1 C45 F3 -59.2(8) . . . . ?
O8 S1 C45 F3 59.3(9) . . . . ?
O9 S1 C45 F1 -53.9(9) . . . . ?
O7 S1 C45 F1 64.2(8) . . . . ?
O8 S1 C45 F1 -177.2(8) . . . . ?
O9 S1 C45 F2 57.1(8) . . . . ?
O7 S1 C45 F2 175.2(7) . . . . ?
O8 S1 C45 F2 -66.2(8) . . . . ?
F3' C45' S1' O9' -177.3(9) . . . . ?
F1' C45' S1' O9' -59.2(8) . . . . ?
F2' C45' S1' O9' 59.3(9) . . . . ?
F3' C45' S1' O7' -53.9(9) . . . . ?
F1' C45' S1' O7' 64.2(8) . . . . ?
F2' C45' S1' O7' -177.2(8) . . . . ?
F3' C45' S1' O8' 57.1(8) . . . . ?
F1' C45' S1' O8' 175.2(7) . . . . ?
F2' C45' S1' O8' -66.2(8) . . . . ?

_refine_diff_density_max         1.860
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.188



####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1820875'
_audit_update_record             
;
2018-04-01 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H130 F12 Ir6 N4 O34 S4'
_chemical_formula_weight         3321.41

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.9993(7)
_cell_length_b                   22.0621(10)
_cell_length_c                   28.6608(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.725(2)
_cell_angle_gamma                90
_cell_volume                     10744.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      55.98

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_F_000             6416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    10.348
_shelx_estimated_absorpt_T_min   0.244
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_T_max  0.457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41079
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.684
_diffrn_reflns_theta_max         56.019
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10576
_reflns_number_gt                8673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 One triflate anion was disordered and it was divided into 
 two parts (57:43). 38 ISOR, 2 SIMU, 1 DELU and 12 DFIX 
 instructions were used to restrain anions and Cp* fragments 
 so that there were 259 restraints in the data. Hydrogen of 
 methanol molecule could not be found and others were put in 
 calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²+108.0087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10576
_refine_ls_number_parameters     710
_refine_ls_number_restraints     259
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1879
_refine_ls_wR_factor_gt          0.1760
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.34485(3) 0.22254(2) 0.64762(2) 0.04854(16) Uani 1 1 d . . . . .
Ir2 Ir 0.06371(2) 0.33277(2) 0.58748(2) 0.04552(15) Uani 1 1 d . . . . .
Ir3 Ir 0.50951(2) 0.34190(2) 0.52847(2) 0.06068(19) Uani 1 1 d . . . . .
N1 N 0.3796(4) 0.1980(3) 0.5806(3) 0.0397(16) Uani 1 1 d . . . . .
N2 N 0.4147(4) 0.1767(3) 0.4840(3) 0.0395(17) Uani 1 1 d . . . . .
O1 O 0.3006(4) 0.3051(3) 0.6168(3) 0.0524(17) Uani 1 1 d . . . . .
O2 O 0.2272(4) 0.1987(3) 0.6230(2) 0.0511(16) Uani 1 1 d . . . . .
O3 O 0.1154(4) 0.2431(3) 0.5974(3) 0.0514(17) Uani 1 1 d . . . . .
O4 O 0.1890(4) 0.3503(3) 0.5960(2) 0.0451(15) Uani 1 1 d . . . . .
O5 O 0.4499(4) 0.2856(3) 0.5745(3) 0.0489(16) Uani 1 1 d . . . . .
O6 O 0.4831(4) 0.2650(3) 0.4867(3) 0.0509(17) Uani 1 1 d . . . . .
O7 O 0.6047(4) 0.2833(4) 0.5507(4) 0.084(3) Uani 1 1 d . . . . .
O8 O 0.6049(6) 0.1653(5) 0.5798(4) 0.094(3) Uani 1 1 d . . . . .
O9 O 0.7386(7) 0.1530(6) 0.5564(6) 0.131(5) Uani 1 1 d . . . . .
O10 O 0.6600(12) 0.0656(6) 0.5734(7) 0.177(8) Uani 1 1 d . . . . .
S1 S 0.6732(2) 0.12844(17) 0.57949(17) 0.0887(11) Uani 1 1 d . . . . .
F1 F 0.7183(8) 0.1879(8) 0.6477(6) 0.172(6) Uani 1 1 d D U . . .
F2 F 0.6638(9) 0.1028(12) 0.6639(6) 0.242(10) Uani 1 1 d D U . . .
F3 F 0.7789(9) 0.0961(11) 0.6424(6) 0.229(9) Uani 1 1 d D U . . .
C1 C 0.2292(5) 0.3046(5) 0.6078(3) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.1873(5) 0.2444(4) 0.6098(3) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.4226(5) 0.2366(4) 0.5551(4) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.4412(5) 0.2251(4) 0.5073(4) 0.041(2) Uani 1 1 d . . . . .
C5 C 0.3756(4) 0.1328(4) 0.5103(3) 0.0314(16) Uani 1 1 d . . . . .
C6 C 0.3543(5) 0.0771(4) 0.4905(3) 0.0375(19) Uani 1 1 d . . . . .
H6 H 0.3630 0.0701 0.4583 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3211(5) 0.0326(4) 0.5164(3) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.3084 -0.0052 0.5022 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3055(5) 0.0414(4) 0.5634(3) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.2829 0.0099 0.5812 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3236(5) 0.0966(4) 0.5836(3) 0.0380(19) Uani 1 1 d . . . . .
H9 H 0.3123 0.1031 0.6155 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3581(5) 0.1432(4) 0.5583(3) 0.0354(18) Uani 1 1 d . . . . .
C11 C 0.4235(8) 0.1678(6) 0.6904(4) 0.071(4) Uani 1 1 d . . . . .
C12 C 0.4537(7) 0.2294(6) 0.6867(4) 0.065(3) Uani 1 1 d . . . . .
C13 C 0.3947(9) 0.2666(6) 0.7069(4) 0.070(4) Uani 1 1 d . . . . .
C14 C 0.3310(9) 0.2320(6) 0.7211(4) 0.068(3) Uani 1 1 d . . . . .
C15 C 0.3478(9) 0.1686(6) 0.7103(4) 0.068(3) Uani 1 1 d . . . . .
C16 C 0.4699(8) 0.1139(6) 0.6762(5) 0.077(4) Uani 1 1 d . . . . .
H16A H 0.4937 0.1219 0.6461 0.115 Uiso 1 1 calc R U . . .
H16B H 0.4351 0.0786 0.6734 0.115 Uiso 1 1 calc R U . . .
H16C H 0.5115 0.1059 0.6999 0.115 Uiso 1 1 calc R U . . .
C17 C 0.5313(8) 0.2484(8) 0.6720(5) 0.089(5) Uani 1 1 d . . . . .
H17A H 0.5328 0.2927 0.6698 0.134 Uiso 1 1 calc R U . . .
H17B H 0.5418 0.2307 0.6415 0.134 Uiso 1 1 calc R U . . .
H17C H 0.5713 0.2346 0.6949 0.134 Uiso 1 1 calc R U . . .
C18 C 0.4005(10) 0.3366(6) 0.7110(5) 0.089(5) Uani 1 1 d . . . . .
H18A H 0.3477 0.3543 0.7074 0.133 Uiso 1 1 calc R U . . .
H18B H 0.4339 0.3522 0.6864 0.133 Uiso 1 1 calc R U . . .
H18C H 0.4233 0.3475 0.7416 0.133 Uiso 1 1 calc R U . . .
C19 C 0.2553(10) 0.2562(9) 0.7419(5) 0.095(5) Uani 1 1 d . . . . .
H19A H 0.2480 0.2374 0.7725 0.143 Uiso 1 1 calc R U . . .
H19B H 0.2104 0.2463 0.7211 0.143 Uiso 1 1 calc R U . . .
H19C H 0.2591 0.3002 0.7456 0.143 Uiso 1 1 calc R U . . .
C20 C 0.2969(10) 0.1163(7) 0.7181(5) 0.089(4) Uani 1 1 d . . . . .
H20A H 0.2722 0.1035 0.6884 0.133 Uiso 1 1 calc R U . . .
H20B H 0.2559 0.1275 0.7399 0.133 Uiso 1 1 calc R U . . .
H20C H 0.3283 0.0829 0.7314 0.133 Uiso 1 1 calc R U . . .
C21 C -0.0053(6) 0.4123(5) 0.5969(4) 0.059(3) Uani 1 1 d . . . . .
C22 C -0.0551(6) 0.3652(5) 0.5806(4) 0.056(3) Uani 1 1 d . . . . .
C23 C -0.0509(7) 0.3163(7) 0.6127(6) 0.079(4) Uani 1 1 d . . . . .
C24 C -0.0039(10) 0.3319(9) 0.6481(5) 0.092(5) Uani 1 1 d . U . . .
C25 C 0.0266(8) 0.3907(9) 0.6418(5) 0.092(5) Uani 1 1 d . U . . .
C26 C -0.0001(8) 0.4742(6) 0.5784(7) 0.092(5) Uani 1 1 d . U . . .
H26A H -0.0162 0.4743 0.5453 0.138 Uiso 1 1 calc R U . . .
H26B H 0.0543 0.4887 0.5818 0.138 Uiso 1 1 calc R U . . .
H26C H -0.0349 0.5010 0.5957 0.138 Uiso 1 1 calc R U . . .
C27 C -0.1016(7) 0.3683(7) 0.5363(5) 0.081(4) Uani 1 1 d . U . . .
H27A H -0.1530 0.3865 0.5419 0.121 Uiso 1 1 calc R U . . .
H27B H -0.1090 0.3273 0.5237 0.121 Uiso 1 1 calc R U . . .
H27C H -0.0735 0.3930 0.5138 0.121 Uiso 1 1 calc R U . . .
C28 C -0.0969(10) 0.2592(8) 0.6085(8) 0.138(9) Uani 1 1 d . U . . .
H28A H -0.0661 0.2257 0.6221 0.206 Uiso 1 1 calc R U . . .
H28B H -0.1090 0.2507 0.5755 0.206 Uiso 1 1 calc R U . . .
H28C H -0.1461 0.2635 0.6252 0.206 Uiso 1 1 calc R U . . .
C29 C 0.0141(15) 0.2937(15) 0.6913(7) 0.185(12) Uani 1 1 d . U . . .
H29A H 0.0665 0.3040 0.7041 0.278 Uiso 1 1 calc R U . . .
H29B H 0.0127 0.2506 0.6829 0.278 Uiso 1 1 calc R U . . .
H29C H -0.0253 0.3017 0.7148 0.278 Uiso 1 1 calc R U . . .
C30 C 0.0842(13) 0.4327(13) 0.6699(7) 0.163(10) Uani 1 1 d . U . . .
H30A H 0.0541 0.4627 0.6872 0.244 Uiso 1 1 calc R U . . .
H30B H 0.1186 0.4537 0.6484 0.244 Uiso 1 1 calc R U . . .
H30C H 0.1161 0.4083 0.6919 0.244 Uiso 1 1 calc R U . . .
C31 C 0.4458(7) 0.4085(5) 0.4908(6) 0.074(4) Uani 1 1 d . U . . .
C32 C 0.4409(6) 0.4211(5) 0.5359(6) 0.068(3) Uani 1 1 d . U . . .
C33 C 0.5200(8) 0.4301(5) 0.5586(6) 0.075(4) Uani 1 1 d . U . . .
C34 C 0.5717(6) 0.4257(5) 0.5200(6) 0.069(3) Uani 1 1 d . U . . .
C35 C 0.5282(7) 0.4108(5) 0.4782(6) 0.070(3) Uani 1 1 d . U . . .
C36 C 0.3797(8) 0.3926(7) 0.4560(7) 0.108(6) Uani 1 1 d . U . . .
H36A H 0.3335 0.3790 0.4728 0.161 Uiso 1 1 calc R U . . .
H36B H 0.3971 0.3600 0.4354 0.161 Uiso 1 1 calc R U . . .
H36C H 0.3659 0.4284 0.4372 0.161 Uiso 1 1 calc R U . . .
C37 C 0.3659(10) 0.4224(8) 0.5665(9) 0.139(8) Uani 1 1 d . U . . .
H37A H 0.3193 0.4132 0.5468 0.209 Uiso 1 1 calc R U . . .
H37B H 0.3603 0.4627 0.5803 0.209 Uiso 1 1 calc R U . . .
H37C H 0.3713 0.3920 0.5913 0.209 Uiso 1 1 calc R U . . .
C38 C 0.5411(14) 0.4463(8) 0.6077(8) 0.126(7) Uani 1 1 d . U . . .
H38A H 0.5984 0.4444 0.6125 0.190 Uiso 1 1 calc R U . . .
H38B H 0.5162 0.4177 0.6288 0.190 Uiso 1 1 calc R U . . .
H38C H 0.5227 0.4874 0.6142 0.190 Uiso 1 1 calc R U . . .
C39 C 0.6584(7) 0.4355(6) 0.5242(7) 0.100(6) Uani 1 1 d . U . . .
H39A H 0.6848 0.4093 0.5019 0.150 Uiso 1 1 calc R U . . .
H39B H 0.6771 0.4256 0.5560 0.150 Uiso 1 1 calc R U . . .
H39C H 0.6704 0.4780 0.5175 0.150 Uiso 1 1 calc R U . . .
C40 C 0.5619(12) 0.4013(7) 0.4315(7) 0.110(6) Uani 1 1 d . U . . .
H40A H 0.5624 0.4399 0.4146 0.165 Uiso 1 1 calc R U . . .
H40B H 0.5297 0.3719 0.4139 0.165 Uiso 1 1 calc R U . . .
H40C H 0.6157 0.3859 0.4353 0.165 Uiso 1 1 calc R U . . .
C41 C 0.6818(12) 0.2969(10) 0.5507(12) 0.189(12) Uani 1 1 d . U . . .
H41A H 0.7124 0.2622 0.5625 0.284 Uiso 1 1 calc R U . . .
H41B H 0.6972 0.3062 0.5188 0.284 Uiso 1 1 calc R U . . .
H41C H 0.6921 0.3321 0.5708 0.284 Uiso 1 1 calc R U . . .
C42 C 0.7134(12) 0.1321(9) 0.6308(8) 0.132(8) Uani 1 1 d D U . . .
S2 S 0.1856(4) 0.4201(3) 0.8233(2) 0.074(2) Uani 0.572(11) 1 d D U P A 1
O11 O 0.2143(18) 0.4032(19) 0.8691(9) 0.072(7) Uani 0.572(11) 1 d D U P A 1
O12 O 0.1293(16) 0.4673(13) 0.8256(10) 0.082(7) Uani 0.572(11) 1 d D U P A 1
O13 O 0.164(3) 0.3639(14) 0.8019(14) 0.114(13) Uani 0.572(11) 1 d D U P A 1
C43 C 0.2683(14) 0.4512(13) 0.7969(10) 0.085(7) Uani 0.572(11) 1 d D U P A 1
F4 F 0.3253(14) 0.4109(12) 0.7924(10) 0.132(9) Uani 0.572(11) 1 d D U P A 1
F5 F 0.2520(17) 0.4655(16) 0.7528(7) 0.170(11) Uani 0.572(11) 1 d . U P A 1
F6 F 0.2982(13) 0.4994(12) 0.8171(9) 0.114(8) Uani 0.572(11) 1 d . U P A 1
S2' S 0.2614(5) 0.4228(5) 0.8366(4) 0.086(4) Uani 0.428(11) 1 d D U P A 2
O11' O 0.233(3) 0.402(3) 0.8809(17) 0.101(12) Uani 0.428(11) 1 d . U P A 2
O12' O 0.3167(17) 0.3800(18) 0.8182(14) 0.108(11) Uani 0.428(11) 1 d . U P A 2
O13' O 0.281(3) 0.4854(10) 0.8395(16) 0.116(13) Uani 0.428(11) 1 d D U P A 2
C43' C 0.1849(16) 0.4264(13) 0.7937(9) 0.102(13) Uani 0.428(11) 1 d D U P A 2
F4' F 0.152(3) 0.3724(14) 0.7862(15) 0.092(10) Uani 0.428(11) 1 d D U P A 2
F5' F 0.124(3) 0.460(2) 0.8074(14) 0.128(14) Uani 0.428(11) 1 d D U P A 2
F6' F 0.1993(19) 0.4515(17) 0.7531(9) 0.146(12) Uani 0.428(11) 1 d D U P A 2


_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 N1 2.098(8) . ?
Ir1 C13 2.114(12) . ?
Ir1 C14 2.137(11) . ?
Ir1 C12 2.138(10) . ?
Ir1 O1 2.151(7) . ?
Ir1 C15 2.155(11) . ?
Ir1 C11 2.157(11) . ?
Ir1 O2 2.167(7) . ?
Ir2 N2 2.104(8) 7_556 ?
Ir2 C24 2.113(13) . ?
Ir2 C25 2.126(12) . ?
Ir2 C23 2.129(11) . ?
Ir2 C21 2.133(10) . ?
Ir2 C22 2.146(10) . ?
Ir2 O4 2.172(7) . ?
Ir2 O3 2.181(7) . ?
Ir3 O5 2.097(7) . ?
Ir3 C31 2.104(12) . ?
Ir3 C32 2.115(12) . ?
Ir3 O6 2.116(8) . ?
Ir3 C35 2.125(13) . ?
Ir3 C33 2.134(12) . ?
Ir3 C34 2.148(10) . ?
Ir3 O7 2.153(8) . ?
N1 C3 1.353(12) . ?
N1 C10 1.410(11) . ?
N2 C4 1.330(12) . ?
N2 C5 1.404(11) . ?
N2 Ir2 2.104(8) 7_556 ?
O1 C1 1.232(11) . ?
O2 C2 1.267(11) . ?
O3 C2 1.262(11) . ?
O4 C1 1.259(11) . ?
O5 C3 1.295(11) . ?
O6 C4 1.289(10) . ?
O7 C41 1.35(2) . ?
O8 S1 1.419(11) . ?
O9 S1 1.418(12) . ?
O10 S1 1.415(13) . ?
S1 C42 1.61(2) . ?
F1 C42 1.323(16) . ?
F2 C42 1.440(17) . ?
F3 C42 1.401(16) . ?
C1 C2 1.509(15) . ?
C3 C4 1.437(14) . ?
C5 C6 1.397(12) . ?
C5 C10 1.435(12) . ?
C6 C7 1.365(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(12) . ?
C9 H9 0.9500 . ?
C11 C15 1.42(2) . ?
C11 C12 1.46(2) . ?
C11 C16 1.489(17) . ?
C12 C13 1.433(16) . ?
C12 C17 1.46(2) . ?
C13 C14 1.40(2) . ?
C13 C18 1.550(19) . ?
C14 C15 1.464(17) . ?
C14 C19 1.53(2) . ?
C15 C20 1.46(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.413(17) . ?
C21 C25 1.46(2) . ?
C21 C26 1.469(18) . ?
C22 C23 1.418(18) . ?
C22 C27 1.477(17) . ?
C23 C24 1.32(2) . ?
C23 C28 1.49(2) . ?
C24 C25 1.41(2) . ?
C24 C29 1.52(2) . ?
C25 C30 1.55(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.33(2) . ?
C31 C35 1.459(18) . ?
C31 C36 1.522(19) . ?
C32 C33 1.490(18) . ?
C32 C37 1.57(2) . ?
C33 C34 1.44(2) . ?
C33 C38 1.48(2) . ?
C34 C35 1.43(2) . ?
C34 C39 1.491(15) . ?
C35 C40 1.48(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
S2 O12 1.418(17) . ?
S2 O13 1.425(18) . ?
S2 O11 1.436(17) . ?
S2 C43 1.75(3) . ?
C43 F6 1.31(3) . ?
C43 F4 1.323(18) . ?
C43 F5 1.32(3) . ?
S2' O13' 1.423(18) . ?
S2' O12' 1.44(3) . ?
S2' O11' 1.45(6) . ?
S2' C43' 1.764(19) . ?
C43' F6' 1.317(19) . ?
C43' F4' 1.334(19) . ?
C43' F5' 1.344(19) . ?

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
N1 Ir1 C13 137.6(5) . . ?
N1 Ir1 C14 166.0(4) . . ?
C13 Ir1 C14 38.3(5) . . ?
N1 Ir1 C12 103.6(4) . . ?
C13 Ir1 C12 39.4(5) . . ?
C14 Ir1 C12 66.2(5) . . ?
N1 Ir1 O1 87.0(3) . . ?
C13 Ir1 O1 93.9(4) . . ?
C14 Ir1 O1 105.9(4) . . ?
C12 Ir1 O1 116.2(4) . . ?
N1 Ir1 C15 128.4(4) . . ?
C13 Ir1 C15 65.5(5) . . ?
C14 Ir1 C15 39.9(5) . . ?
C12 Ir1 C15 66.7(6) . . ?
O1 Ir1 C15 144.1(4) . . ?
N1 Ir1 C11 100.9(4) . . ?
C13 Ir1 C11 64.8(5) . . ?
C14 Ir1 C11 65.1(5) . . ?
C12 Ir1 C11 39.7(5) . . ?
O1 Ir1 C11 155.7(4) . . ?
C15 Ir1 C11 38.6(5) . . ?
N1 Ir1 O2 85.5(3) . . ?
C13 Ir1 O2 135.9(4) . . ?
C14 Ir1 O2 102.6(4) . . ?
C12 Ir1 O2 164.5(4) . . ?
O1 Ir1 O2 76.3(3) . . ?
C15 Ir1 O2 97.8(5) . . ?
C11 Ir1 O2 126.9(5) . . ?
N2 Ir2 C24 156.4(6) 7_556 . ?
N2 Ir2 C25 146.9(6) 7_556 . ?
C24 Ir2 C25 38.9(7) . . ?
N2 Ir2 C23 120.1(5) 7_556 . ?
C24 Ir2 C23 36.2(6) . . ?
C25 Ir2 C23 63.8(7) . . ?
N2 Ir2 C21 108.6(4) 7_556 . ?
C24 Ir2 C21 65.7(5) . . ?
C25 Ir2 C21 40.1(5) . . ?
C23 Ir2 C21 65.5(5) . . ?
N2 Ir2 C22 97.7(4) 7_556 . ?
C24 Ir2 C22 62.9(5) . . ?
C25 Ir2 C22 64.4(5) . . ?
C23 Ir2 C22 38.7(5) . . ?
C21 Ir2 C22 38.6(4) . . ?
N2 Ir2 O4 85.9(3) 7_556 . ?
C24 Ir2 O4 117.7(6) . . ?
C25 Ir2 O4 97.0(4) . . ?
C23 Ir2 O4 153.7(5) . . ?
C21 Ir2 O4 112.3(4) . . ?
C22 Ir2 O4 150.3(4) . . ?
N2 Ir2 O3 87.5(3) 7_556 . ?
C24 Ir2 O3 96.4(5) . . ?
C25 Ir2 O3 125.3(6) . . ?
C23 Ir2 O3 99.8(4) . . ?
C21 Ir2 O3 162.0(4) . . ?
C22 Ir2 O3 133.5(4) . . ?
O4 Ir2 O3 75.9(2) . . ?
O5 Ir3 C31 119.0(4) . . ?
O5 Ir3 C32 98.4(4) . . ?
C31 Ir3 C32 36.7(5) . . ?
O5 Ir3 O6 77.5(3) . . ?
C31 Ir3 O6 99.9(4) . . ?
C32 Ir3 O6 127.7(4) . . ?
O5 Ir3 C35 159.4(4) . . ?
C31 Ir3 C35 40.4(5) . . ?
C32 Ir3 C35 64.7(5) . . ?
O6 Ir3 C35 102.9(4) . . ?
O5 Ir3 C33 108.7(5) . . ?
C31 Ir3 C33 66.8(6) . . ?
C32 Ir3 C33 41.0(5) . . ?
O6 Ir3 C33 166.8(4) . . ?
C35 Ir3 C33 67.1(6) . . ?
O5 Ir3 C34 146.1(5) . . ?
C31 Ir3 C34 65.7(4) . . ?
C32 Ir3 C34 64.9(4) . . ?
O6 Ir3 C34 136.3(5) . . ?
C35 Ir3 C34 39.1(5) . . ?
C33 Ir3 C34 39.2(5) . . ?
O5 Ir3 O7 80.3(3) . . ?
C31 Ir3 O7 160.4(5) . . ?
C32 Ir3 O7 151.4(5) . . ?
O6 Ir3 O7 80.3(3) . . ?
C35 Ir3 O7 120.2(4) . . ?
C33 Ir3 O7 112.0(4) . . ?
C34 Ir3 O7 100.5(4) . . ?
C3 N1 C10 115.6(8) . . ?
C3 N1 Ir1 120.2(6) . . ?
C10 N1 Ir1 124.1(6) . . ?
C4 N2 C5 116.3(8) . . ?
C4 N2 Ir2 120.1(6) . 7_556 ?
C5 N2 Ir2 123.5(6) . 7_556 ?
C1 O1 Ir1 114.1(7) . . ?
C2 O2 Ir1 112.6(7) . . ?
C2 O3 Ir2 113.5(6) . . ?
C1 O4 Ir2 114.2(6) . . ?
C3 O5 Ir3 113.4(7) . . ?
C4 O6 Ir3 113.6(7) . . ?
C41 O7 Ir3 126.2(10) . . ?
O10 S1 O9 116.1(10) . . ?
O10 S1 O8 115.8(10) . . ?
O9 S1 O8 115.9(7) . . ?
O10 S1 C42 103.0(12) . . ?
O9 S1 C42 95.3(10) . . ?
O8 S1 C42 106.9(8) . . ?
O1 C1 O4 124.8(10) . . ?
O1 C1 C2 117.6(8) . . ?
O4 C1 C2 117.5(8) . . ?
O3 C2 O2 124.7(10) . . ?
O3 C2 C1 117.7(8) . . ?
O2 C2 C1 117.6(8) . . ?
O5 C3 N1 119.1(9) . . ?
O5 C3 C4 118.2(8) . . ?
N1 C3 C4 122.7(8) . . ?
O6 C4 N2 120.2(9) . . ?
O6 C4 C3 117.1(8) . . ?
N2 C4 C3 122.7(8) . . ?
C6 C5 N2 120.7(8) . . ?
C6 C5 C10 118.1(8) . . ?
N2 C5 C10 121.2(7) . . ?
C7 C6 C5 121.2(8) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 121.3(8) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 118.8(8) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 121.5(8) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 N1 120.1(8) . . ?
C9 C10 C5 118.9(8) . . ?
N1 C10 C5 120.9(8) . . ?
C15 C11 C12 109.9(10) . . ?
C15 C11 C16 127.8(14) . . ?
C12 C11 C16 122.3(13) . . ?
C15 C11 Ir1 70.7(6) . . ?
C12 C11 Ir1 69.5(6) . . ?
C16 C11 Ir1 128.1(8) . . ?
C13 C12 C11 104.8(12) . . ?
C13 C12 C17 126.9(14) . . ?
C11 C12 C17 127.8(12) . . ?
C13 C12 Ir1 69.4(6) . . ?
C11 C12 Ir1 70.9(6) . . ?
C17 C12 Ir1 130.2(9) . . ?
C14 C13 C12 111.2(12) . . ?
C14 C13 C18 124.8(13) . . ?
C12 C13 C18 124.0(15) . . ?
C14 C13 Ir1 71.7(7) . . ?
C12 C13 Ir1 71.2(6) . . ?
C18 C13 Ir1 122.7(8) . . ?
C13 C14 C15 107.7(12) . . ?
C13 C14 C19 126.3(13) . . ?
C15 C14 C19 125.9(15) . . ?
C13 C14 Ir1 69.9(7) . . ?
C15 C14 Ir1 70.7(6) . . ?
C19 C14 Ir1 122.5(9) . . ?
C11 C15 C20 126.7(12) . . ?
C11 C15 C14 106.3(13) . . ?
C20 C15 C14 127.0(13) . . ?
C11 C15 Ir1 70.8(7) . . ?
C20 C15 Ir1 124.3(9) . . ?
C14 C15 Ir1 69.4(6) . . ?
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 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 104.8(12) . . ?
C22 C21 C26 127.3(12) . . ?
C25 C21 C26 126.7(14) . . ?
C22 C21 Ir2 71.2(6) . . ?
C25 C21 Ir2 69.7(7) . . ?
C26 C21 Ir2 132.8(9) . . ?
C21 C22 C23 109.0(12) . . ?
C21 C22 C27 123.4(12) . . ?
C23 C22 C27 127.5(13) . . ?
C21 C22 Ir2 70.2(6) . . ?
C23 C22 Ir2 70.0(6) . . ?
C27 C22 Ir2 124.9(8) . . ?
C24 C23 C22 108.6(14) . . ?
C24 C23 C28 126.0(17) . . ?
C22 C23 C28 125.2(16) . . ?
C24 C23 Ir2 71.2(8) . . ?
C22 C23 Ir2 71.3(6) . . ?
C28 C23 Ir2 127.0(10) . . ?
C23 C24 C25 111.0(13) . . ?
C23 C24 C29 126(2) . . ?
C25 C24 C29 123(2) . . ?
C23 C24 Ir2 72.6(8) . . ?
C25 C24 Ir2 71.0(8) . . ?
C29 C24 Ir2 124.9(11) . . ?
C24 C25 C21 106.6(13) . . ?
C24 C25 C30 135.2(19) . . ?
C21 C25 C30 118.2(19) . . ?
C24 C25 Ir2 70.1(8) . . ?
C21 C25 Ir2 70.2(6) . . ?
C30 C25 Ir2 122.8(11) . . ?
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 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 108.9(12) . . ?
C32 C31 C36 128.4(14) . . ?
C35 C31 C36 122.7(16) . . ?
C32 C31 Ir3 72.1(8) . . ?
C35 C31 Ir3 70.6(7) . . ?
C36 C31 Ir3 122.3(8) . . ?
C31 C32 C33 111.7(12) . . ?
C31 C32 C37 128.6(14) . . ?
C33 C32 C37 119.5(16) . . ?
C31 C32 Ir3 71.2(8) . . ?
C33 C32 Ir3 70.1(6) . . ?
C37 C32 Ir3 122.1(10) . . ?
C34 C33 C38 127.5(14) . . ?
C34 C33 C32 102.8(13) . . ?
C38 C33 C32 129.4(15) . . ?
C34 C33 Ir3 70.9(7) . . ?
C38 C33 Ir3 128.2(11) . . ?
C32 C33 Ir3 68.8(7) . . ?
C35 C34 C33 110.4(11) . . ?
C35 C34 C39 125.9(15) . . ?
C33 C34 C39 123.7(15) . . ?
C35 C34 Ir3 69.6(6) . . ?
C33 C34 Ir3 69.9(6) . . ?
C39 C34 Ir3 127.2(9) . . ?
C34 C35 C31 106.0(13) . . ?
C34 C35 C40 125.8(13) . . ?
C31 C35 C40 128.2(15) . . ?
C34 C35 Ir3 71.3(7) . . ?
C31 C35 Ir3 69.0(7) . . ?
C40 C35 Ir3 125.5(9) . . ?
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 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C41 H41A 109.5 . . ?
O7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F1 C42 F3 114(2) . . ?
F1 C42 F2 102.1(18) . . ?
F3 C42 F2 93.8(16) . . ?
F1 C42 S1 113.7(15) . . ?
F3 C42 S1 120.1(14) . . ?
F2 C42 S1 109.8(16) . . ?
O12 S2 O13 120(2) . . ?
O12 S2 O11 111(2) . . ?
O13 S2 O11 104(3) . . ?
O12 S2 C43 106.5(17) . . ?
O13 S2 C43 111(2) . . ?
O11 S2 C43 103.9(16) . . ?
F6 C43 F4 108(2) . . ?
F6 C43 F5 107(3) . . ?
F4 C43 F5 102(3) . . ?
F6 C43 S2 116(2) . . ?
F4 C43 S2 112(2) . . ?
F5 C43 S2 111(2) . . ?
O13' S2' O12' 120(2) . . ?
O13' S2' O11' 110(3) . . ?
O12' S2' O11' 110(3) . . ?
O13' S2' C43' 99(2) . . ?
O12' S2' C43' 104.5(19) . . ?
O11' S2' C43' 111(2) . . ?
F6' C43' F4' 109(3) . . ?
F6' C43' F5' 101(3) . . ?
F4' C43' F5' 102(4) . . ?
F6' C43' S2' 119(2) . . ?
F4' C43' S2' 112(2) . . ?
F5' C43' S2' 112(2) . . ?

_refine_diff_density_max         2.217
_refine_diff_density_min         -1.964
_refine_diff_density_rms         0.281



####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1820874'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H124 Cl4 F12 Ir6 N8 O27 S4'
_chemical_formula_weight         3401.20

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.020(2)
_cell_length_b                   24.957(4)
_cell_length_c                   16.397(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.073(2)
_cell_angle_gamma                90
_cell_volume                     5680.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    6690
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.73

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             3276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    7.260
_shelx_estimated_absorpt_T_min   0.390
_shelx_estimated_absorpt_T_max   0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41107
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.632
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13024
_reflns_number_gt                7734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 One triflate anion was disordered and it was divided into 
 two parts (63:37). 19 ISOR, 2 SIMU and 26 DFIX instructions 
 were used to restrain anions and Cp* fragments so that there 
 were 272 restraints in the data. Hydrogen of water molecules 
 could not be found and others were put in calculated 
 positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1110P)²+47.0283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13024
_refine_ls_number_parameters     728
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.19291(3) 0.94052(2) 0.78204(3) 0.03853(15) Uani 1 1 d . . . . .
Ir2 Ir 0.45806(3) 0.86091(2) 1.23146(3) 0.03665(15) Uani 1 1 d . . . . .
Ir3 Ir 0.20494(3) 1.14247(2) 0.87766(3) 0.03599(15) Uani 1 1 d . . . . .
Cl1 Cl 0.4552(2) 0.81668(14) 0.9270(2) 0.0518(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1918(2) 0.98198(13) 1.0881(2) 0.0482(8) Uani 1 1 d . . . . .
N1 N 0.3026(6) 0.9987(4) 0.7937(7) 0.044(3) Uani 1 1 d . . . . .
N2 N 0.4442(7) 1.0780(4) 0.7870(7) 0.041(3) Uani 1 1 d . . . . .
N3 N 0.2089(6) 1.0660(4) 0.8452(8) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.1606 1.0447 0.8487 0.053 Uiso 1 1 calc R U . . .
N4 N 0.3333(6) 1.1369(4) 0.8406(7) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.3706 1.1648 0.8409 0.047 Uiso 1 1 calc R U . . .
O1 O 0.1873(5) 0.9541(3) 0.9088(6) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.3004(6) 0.8894(3) 0.8428(5) 0.0375(19) Uani 1 1 d . . . . .
O3 O 0.4548(5) 0.8427(3) 1.1063(6) 0.039(2) Uani 1 1 d . . . . .
O4 O 0.3518(6) 0.9131(3) 1.1707(6) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.9701(10) 0.2715(5) -0.0363(8) 0.088(4) Uani 1 1 d . . . . .
O6 O 0.9985(10) 0.2223(6) 0.0920(9) 0.102(5) Uani 1 1 d . . . . .
O7 O 0.9228(9) 0.3092(5) 0.0878(9) 0.094(5) Uani 1 1 d . . . . .
S1 S 0.9424(3) 0.26190(16) 0.0437(3) 0.0579(10) Uani 1 1 d . . . . .
F1 F 0.8247(10) 0.1900(6) -0.0309(10) 0.138(6) Uani 1 1 d . . . . .
F2 F 0.7891(9) 0.2189(5) 0.0866(9) 0.116(4) Uani 1 1 d . . . . .
F3 F 0.7596(11) 0.2649(8) -0.0233(11) 0.163(7) Uani 1 1 d . . . . .
C1 C 0.2525(8) 0.9308(4) 0.9591(8) 0.034(3) Uani 1 1 d . . . . .
C2 C 0.3152(8) 0.8926(4) 0.9207(9) 0.037(3) Uani 1 1 d . . . . .
C3 C 0.3854(9) 0.8628(4) 0.9715(8) 0.038(3) Uani 1 1 d . . . . .
C4 C 0.3974(8) 0.8696(4) 1.0552(8) 0.035(3) Uani 1 1 d . . . . .
C5 C 0.3341(7) 0.9090(4) 1.0945(8) 0.031(3) Uani 1 1 d . . . . .
C6 C 0.2633(7) 0.9371(5) 1.0438(9) 0.041(3) Uani 1 1 d . . . . .
C7 C 0.2892(7) 1.0484(4) 0.8174(8) 0.034(3) Uani 1 1 d . . . . .
C8 C 0.3603(8) 1.0906(5) 0.8158(9) 0.041(3) Uani 1 1 d . . . . .
C9 C 0.4573(8) 1.0270(5) 0.7638(9) 0.045(3) Uani 1 1 d . . . . .
H9 H 0.5156 1.0179 0.7452 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3892(8) 0.9882(5) 0.7660(9) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.4017 0.9534 0.7483 0.049 Uiso 1 1 calc R U . . .
C11 C 0.0453(9) 0.9133(6) 0.7437(9) 0.048(3) Uani 1 1 d . . . . .
C12 C 0.0570(10) 0.9683(6) 0.7169(9) 0.052(4) Uani 1 1 d . . . . .
C13 C 0.1308(9) 0.9672(6) 0.6626(10) 0.056(4) Uani 1 1 d . . . . .
C14 C 0.1656(9) 0.9116(6) 0.6602(9) 0.047(3) Uani 1 1 d . . . . .
C15 C 0.1117(9) 0.8812(5) 0.7090(9) 0.043(3) Uani 1 1 d . . . . .
C16 C -0.0207(9) 0.8972(6) 0.8006(9) 0.053(4) Uani 1 1 d . U . . .
H16A H -0.0046 0.8613 0.8208 0.080 Uiso 1 1 calc R U . . .
H16B H -0.0862 0.8977 0.7723 0.080 Uiso 1 1 calc R U . . .
H16C H -0.0150 0.9220 0.8467 0.080 Uiso 1 1 calc R U . . .
C17 C 0.0009(10) 1.0156(6) 0.7340(13) 0.079(6) Uani 1 1 d . U . . .
H17A H -0.0612 1.0147 0.6994 0.119 Uiso 1 1 calc R U . . .
H17B H 0.0353 1.0477 0.7223 0.119 Uiso 1 1 calc R U . . .
H17C H -0.0086 1.0155 0.7914 0.119 Uiso 1 1 calc R U . . .
C18 C 0.1656(13) 1.0148(8) 0.6194(13) 0.090(6) Uani 1 1 d . U . . .
H18A H 0.1116 1.0381 0.6007 0.136 Uiso 1 1 calc R U . . .
H18B H 0.1949 1.0028 0.5724 0.136 Uiso 1 1 calc R U . . .
H18C H 0.2128 1.0343 0.6571 0.136 Uiso 1 1 calc R U . . .
C19 C 0.2391(11) 0.8918(8) 0.6075(10) 0.068(5) Uani 1 1 d . . . . .
H19A H 0.2715 0.8604 0.6328 0.102 Uiso 1 1 calc R U . . .
H19B H 0.2860 0.9198 0.6029 0.102 Uiso 1 1 calc R U . . .
H19C H 0.2067 0.8826 0.5531 0.102 Uiso 1 1 calc R U . . .
C20 C 0.1229(11) 0.8211(6) 0.7219(11) 0.061(4) Uani 1 1 d . . . . .
H20A H 0.0779 0.8024 0.6812 0.092 Uiso 1 1 calc R U . . .
H20B H 0.1097 0.8119 0.7767 0.092 Uiso 1 1 calc R U . . .
H20C H 0.1882 0.8106 0.7160 0.092 Uiso 1 1 calc R U . . .
C21 C 0.3680(9) 0.8213(7) 1.3074(10) 0.059(4) Uani 1 1 d D . . . .
C22 C 0.4183(11) 0.7828(6) 1.2717(10) 0.058(4) Uani 1 1 d . . . . .
C23 C 0.5213(9) 0.7938(5) 1.2995(8) 0.041(3) Uani 1 1 d . . . . .
C24 C 0.5283(9) 0.8388(5) 1.3520(9) 0.045(3) Uani 1 1 d . . . . .
C25 C 0.4320(12) 0.8583(6) 1.3559(10) 0.066(5) Uani 1 1 d D . . . .
C26 C 0.2567(11) 0.8283(9) 1.2930(13) 0.095(7) Uani 1 1 d . . . . .
H26A H 0.2342 0.8292 1.2343 0.142 Uiso 1 1 calc R U . . .
H26B H 0.2396 0.8615 1.3180 0.142 Uiso 1 1 calc R U . . .
H26C H 0.2268 0.7984 1.3176 0.142 Uiso 1 1 calc R U . . .
C27 C 0.3851(15) 0.7364(7) 1.2156(12) 0.091(7) Uani 1 1 d . . . . .
H27A H 0.3794 0.7045 1.2484 0.137 Uiso 1 1 calc R U . . .
H27B H 0.4317 0.7300 1.1781 0.137 Uiso 1 1 calc R U . . .
H27C H 0.3230 0.7448 1.1843 0.137 Uiso 1 1 calc R U . . .
C28 C 0.6032(10) 0.7585(5) 1.2814(9) 0.052(4) Uani 1 1 d . . . . .
H28A H 0.6626 0.7790 1.2886 0.078 Uiso 1 1 calc R U . . .
H28B H 0.5901 0.7457 1.2251 0.078 Uiso 1 1 calc R U . . .
H28C H 0.6094 0.7283 1.3189 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6137(13) 0.8655(6) 1.3930(11) 0.069(5) Uani 1 1 d . . . . .
H29A H 0.6654 0.8621 1.3598 0.104 Uiso 1 1 calc R U . . .
H29B H 0.6331 0.8490 1.4464 0.104 Uiso 1 1 calc R U . . .
H29C H 0.5997 0.9031 1.4004 0.104 Uiso 1 1 calc R U . . .
C30 C 0.4033(16) 0.9031(9) 1.4068(11) 0.095(7) Uani 1 1 d . . . . .
H30A H 0.3983 0.8902 1.4618 0.142 Uiso 1 1 calc R U . . .
H30B H 0.3414 0.9172 1.3820 0.142 Uiso 1 1 calc R U . . .
H30C H 0.4514 0.9313 1.4098 0.142 Uiso 1 1 calc R U . . .
C31 C 0.1637(9) 1.1729(5) 0.9872(10) 0.050(3) Uani 1 1 d . . . . .
C32 C 0.1985(10) 1.2166(5) 0.9431(10) 0.051(4) Uani 1 1 d . . . . .
C33 C 0.1389(9) 1.2201(5) 0.8688(10) 0.049(4) Uani 1 1 d . . . . .
C34 C 0.0665(9) 1.1799(5) 0.8678(9) 0.047(3) Uani 1 1 d . . . . .
C35 C 0.0814(8) 1.1522(5) 0.9401(9) 0.043(3) Uani 1 1 d . . . . .
C36 C 0.2048(12) 1.1581(7) 1.0767(10) 0.064(4) Uani 1 1 d . . . . .
H36A H 0.1678 1.1759 1.1144 0.095 Uiso 1 1 calc R U . . .
H36B H 0.2716 1.1694 1.0881 0.095 Uiso 1 1 calc R U . . .
H36C H 0.2010 1.1196 1.0839 0.095 Uiso 1 1 calc R U . . .
C37 C 0.2836(12) 1.2518(6) 0.9750(13) 0.078(6) Uani 1 1 d . . . . .
H37A H 0.2636 1.2786 1.0119 0.117 Uiso 1 1 calc R U . . .
H37B H 0.3072 1.2694 0.9290 0.117 Uiso 1 1 calc R U . . .
H37C H 0.3344 1.2299 1.0044 0.117 Uiso 1 1 calc R U . . .
C38 C 0.1445(12) 1.2607(6) 0.8006(11) 0.062(4) Uani 1 1 d . . . . .
H38A H 0.1295 1.2432 0.7475 0.093 Uiso 1 1 calc R U . . .
H38B H 0.2090 1.2756 0.8059 0.093 Uiso 1 1 calc R U . . .
H38C H 0.0985 1.2892 0.8049 0.093 Uiso 1 1 calc R U . . .
C39 C -0.0165(10) 1.1721(7) 0.7968(11) 0.065(4) Uani 1 1 d . . . . .
H39A H -0.0467 1.1376 0.8025 0.097 Uiso 1 1 calc R U . . .
H39B H 0.0085 1.1735 0.7446 0.097 Uiso 1 1 calc R U . . .
H39C H -0.0638 1.2003 0.7985 0.097 Uiso 1 1 calc R U . . .
C40 C 0.0213(12) 1.1059(6) 0.9657(12) 0.074(5) Uani 1 1 d . . . . .
H40A H -0.0134 1.0891 0.9170 0.112 Uiso 1 1 calc R U . . .
H40B H -0.0243 1.1193 1.0001 0.112 Uiso 1 1 calc R U . . .
H40C H 0.0633 1.0798 0.9963 0.112 Uiso 1 1 calc R U . . .
C41 C 0.8260(12) 0.2319(8) 0.0172(12) 0.075(5) Uani 1 1 d . . . . .
S2 S 0.5562(9) 0.8933(4) 0.6474(7) 0.075(3) Uani 0.635(16) 1 d D U P A 1
O8 O 0.5280(17) 0.9425(7) 0.6005(12) 0.091(7) Uani 0.635(16) 1 d D U P A 1
O9 O 0.585(2) 0.8504(9) 0.5994(15) 0.107(8) Uani 0.635(16) 1 d D U P A 1
O10 O 0.501(2) 0.8821(10) 0.7083(17) 0.145(12) Uani 0.635(16) 1 d D U P A 1
C42 C 0.6676(18) 0.9094(17) 0.704(2) 0.122(8) Uani 0.635(16) 1 d D U P A 1
F4 F 0.695(2) 0.8659(11) 0.751(2) 0.134(9) Uani 0.635(16) 1 d . U P A 1
F5 F 0.648(3) 0.9485(13) 0.761(2) 0.159(10) Uani 0.635(16) 1 d . U P A 1
F6 F 0.729(3) 0.9265(15) 0.653(3) 0.221(17) Uani 0.635(16) 1 d D U P A 1
S2' S 0.5657(18) 0.8945(11) 0.6253(15) 0.110(7) Uani 0.365(16) 1 d D U P A 2
O8' O 0.485(2) 0.9277(15) 0.634(2) 0.104(11) Uani 0.365(16) 1 d D U P A 2
O9' O 0.549(3) 0.8387(11) 0.625(3) 0.119(13) Uani 0.365(16) 1 d D U P A 2
O10' O 0.621(3) 0.9120(19) 0.563(2) 0.15(2) Uani 0.365(16) 1 d D U P A 2
C42' C 0.648(2) 0.9081(13) 0.7165(18) 0.110(10) Uani 0.365(16) 1 d D U P A 2
F4' F 0.732(3) 0.8822(18) 0.731(3) 0.153(14) Uani 0.365(16) 1 d D U P A 2
F5' F 0.679(3) 0.9597(12) 0.713(2) 0.116(11) Uani 0.365(16) 1 d D U P A 2
F6' F 0.602(3) 0.901(2) 0.7812(19) 0.161(18) Uani 0.365(16) 1 d D U P A 2
O11 O 0.1833(13) 0.5146(8) 0.9229(13) 0.145(7) Uani 1 1 d . . . . .
O12 O 0.6311(13) 0.5058(7) 0.9753(13) 0.148(7) Uani 1 1 d . . . . .


_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 N1 2.104(10) . ?
Ir1 C14 2.109(15) . ?
Ir1 O2 2.114(8) . ?
Ir1 O1 2.119(9) . ?
Ir1 C15 2.132(14) . ?
Ir1 C13 2.135(14) . ?
Ir1 C12 2.163(13) . ?
Ir1 C11 2.185(12) . ?
Ir2 O3 2.096(9) . ?
Ir2 N2 2.100(10) 3_677 ?
Ir2 O4 2.119(8) . ?
Ir2 C25 2.123(16) . ?
Ir2 C23 2.136(12) . ?
Ir2 C21 2.137(13) . ?
Ir2 C24 2.153(14) . ?
Ir2 C22 2.157(14) . ?
Ir3 N4 1.983(9) . ?
Ir3 N3 1.984(10) . ?
Ir3 C31 2.105(15) . ?
Ir3 C34 2.140(12) . ?
Ir3 C33 2.143(11) . ?
Ir3 C35 2.146(12) . ?
Ir3 C32 2.146(14) . ?
Cl1 C3 1.736(12) . ?
Cl2 C6 1.731(13) . ?
N1 C7 1.320(15) . ?
N1 C10 1.381(14) . ?
N2 C9 1.349(16) . ?
N2 C8 1.365(15) . ?
N2 Ir2 2.100(10) 3_677 ?
N3 C7 1.346(14) . ?
N3 H3 0.8700 . ?
N4 C8 1.298(15) . ?
N4 H4 0.8700 . ?
O1 C1 1.282(14) . ?
O2 C2 1.268(15) . ?
O3 C4 1.270(14) . ?
O4 C5 1.244(14) . ?
O5 S1 1.441(12) . ?
O6 S1 1.431(12) . ?
O7 S1 1.430(12) . ?
S1 C41 1.792(17) . ?
F1 C41 1.31(2) . ?
F2 C41 1.35(2) . ?
F3 C41 1.35(2) . ?
C1 C6 1.383(19) . ?
C1 C2 1.494(16) . ?
C2 C3 1.410(16) . ?
C3 C4 1.369(18) . ?
C4 C5 1.526(16) . ?
C5 C6 1.391(16) . ?
C7 C8 1.454(15) . ?
C9 C10 1.363(16) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C15 1.41(2) . ?
C11 C12 1.458(19) . ?
C11 C16 1.459(19) . ?
C12 C13 1.46(2) . ?
C12 C17 1.47(2) . ?
C13 C14 1.47(2) . ?
C13 C18 1.50(2) . ?
C14 C15 1.399(19) . ?
C14 C19 1.52(2) . ?
C15 C20 1.519(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.37(2) . ?
C21 C25 1.445(16) . ?
C21 C26 1.55(2) . ?
C22 C23 1.477(19) . ?
C22 C27 1.51(2) . ?
C23 C24 1.412(18) . ?
C23 C28 1.508(18) . ?
C24 C25 1.45(2) . ?
C24 C29 1.45(2) . ?
C25 C30 1.48(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C35 1.394(19) . ?
C31 C32 1.431(19) . ?
C31 C36 1.54(2) . ?
C32 C33 1.38(2) . ?
C32 C37 1.51(2) . ?
C33 C34 1.425(18) . ?
C33 C38 1.52(2) . ?
C34 C35 1.36(2) . ?
C34 C39 1.54(2) . ?
C35 C40 1.524(19) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
S2 O10 1.381(15) . ?
S2 O9 1.422(14) . ?
S2 O8 1.472(14) . ?
S2 C42 1.749(19) . ?
C42 F6 1.349(19) . ?
C42 F4 1.35(4) . ?
C42 F5 1.40(4) . ?
S2' O9' 1.413(18) . ?
S2' O8' 1.421(17) . ?
S2' O10' 1.435(18) . ?
S2' C42' 1.787(18) . ?
C42' F6' 1.327(19) . ?
C42' F4' 1.338(19) . ?
C42' F5' 1.365(19) . ?

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
N1 Ir1 C14 110.9(5) . . ?
N1 Ir1 O2 84.8(3) . . ?
C14 Ir1 O2 105.2(4) . . ?
N1 Ir1 O1 85.9(4) . . ?
C14 Ir1 O1 163.3(4) . . ?
O2 Ir1 O1 75.9(3) . . ?
N1 Ir1 C15 149.0(5) . . ?
C14 Ir1 C15 38.5(5) . . ?
O2 Ir1 C15 97.8(4) . . ?
O1 Ir1 C15 124.9(4) . . ?
N1 Ir1 C13 93.8(5) . . ?
C14 Ir1 C13 40.6(6) . . ?
O2 Ir1 C13 142.4(5) . . ?
O1 Ir1 C13 141.6(5) . . ?
C15 Ir1 C13 65.4(5) . . ?
N1 Ir1 C12 113.9(5) . . ?
C14 Ir1 C12 67.2(6) . . ?
O2 Ir1 C12 161.1(4) . . ?
O1 Ir1 C12 106.3(5) . . ?
C15 Ir1 C12 65.2(5) . . ?
C13 Ir1 C12 39.6(5) . . ?
N1 Ir1 C11 153.0(5) . . ?
C14 Ir1 C11 65.3(5) . . ?
O2 Ir1 C11 122.1(4) . . ?
O1 Ir1 C11 99.7(5) . . ?
C15 Ir1 C11 38.0(5) . . ?
C13 Ir1 C11 65.5(5) . . ?
C12 Ir1 C11 39.2(5) . . ?
O3 Ir2 N2 86.6(4) . 3_677 ?
O3 Ir2 O4 75.9(3) . . ?
N2 Ir2 O4 85.2(3) 3_677 . ?
O3 Ir2 C25 161.9(5) . . ?
N2 Ir2 C25 111.4(5) 3_677 . ?
O4 Ir2 C25 105.4(5) . . ?
O3 Ir2 C23 106.9(4) . . ?
N2 Ir2 C23 114.4(4) 3_677 . ?
O4 Ir2 C23 160.1(4) . . ?
C25 Ir2 C23 65.7(5) . . ?
O3 Ir2 C21 122.5(5) . . ?
N2 Ir2 C21 150.6(6) 3_677 . ?
O4 Ir2 C21 97.1(5) . . ?
C25 Ir2 C21 39.7(5) . . ?
C23 Ir2 C21 64.4(5) . . ?
O3 Ir2 C24 142.0(4) . . ?
N2 Ir2 C24 95.4(5) 3_677 . ?
O4 Ir2 C24 142.2(4) . . ?
C25 Ir2 C24 39.5(5) . . ?
C23 Ir2 C24 38.4(5) . . ?
C21 Ir2 C24 65.0(5) . . ?
O3 Ir2 C22 97.6(5) . . ?
N2 Ir2 C22 154.5(5) 3_677 . ?
O4 Ir2 C22 120.3(5) . . ?
C25 Ir2 C22 65.9(6) . . ?
C23 Ir2 C22 40.3(5) . . ?
C21 Ir2 C22 37.3(6) . . ?
C24 Ir2 C22 65.9(5) . . ?
N4 Ir3 N3 77.8(4) . . ?
N4 Ir3 C31 131.1(5) . . ?
N3 Ir3 C31 126.7(5) . . ?
N4 Ir3 C34 149.3(5) . . ?
N3 Ir3 C34 117.3(5) . . ?
C31 Ir3 C34 63.4(6) . . ?
N4 Ir3 C33 116.4(5) . . ?
N3 Ir3 C33 151.5(5) . . ?
C31 Ir3 C33 64.1(6) . . ?
C34 Ir3 C33 38.9(5) . . ?
N4 Ir3 C35 169.1(5) . . ?
N3 Ir3 C35 107.0(5) . . ?
C31 Ir3 C35 38.3(5) . . ?
C34 Ir3 C35 37.1(5) . . ?
C33 Ir3 C35 63.9(5) . . ?
N4 Ir3 C32 108.5(5) . . ?
N3 Ir3 C32 165.4(5) . . ?
C31 Ir3 C32 39.3(5) . . ?
C34 Ir3 C32 63.9(5) . . ?
C33 Ir3 C32 37.6(6) . . ?
C35 Ir3 C32 64.6(5) . . ?
C7 N1 C10 116.3(10) . . ?
C7 N1 Ir1 122.8(7) . . ?
C10 N1 Ir1 120.3(8) . . ?
C9 N2 C8 118.2(10) . . ?
C9 N2 Ir2 121.8(7) . 3_677 ?
C8 N2 Ir2 119.7(8) . 3_677 ?
C7 N3 Ir3 117.5(7) . . ?
C7 N3 H3 121.2 . . ?
Ir3 N3 H3 121.2 . . ?
C8 N4 Ir3 118.4(8) . . ?
C8 N4 H4 120.8 . . ?
Ir3 N4 H4 120.8 . . ?
C1 O1 Ir1 115.9(8) . . ?
C2 O2 Ir1 116.2(7) . . ?
C4 O3 Ir2 117.1(8) . . ?
C5 O4 Ir2 116.7(7) . . ?
O7 S1 O6 114.9(10) . . ?
O7 S1 O5 114.7(8) . . ?
O6 S1 O5 114.9(8) . . ?
O7 S1 C41 103.5(9) . . ?
O6 S1 C41 104.9(10) . . ?
O5 S1 C41 101.6(9) . . ?
O1 C1 C6 124.2(10) . . ?
O1 C1 C2 115.3(12) . . ?
C6 C1 C2 120.4(11) . . ?
O2 C2 C3 124.3(11) . . ?
O2 C2 C1 116.3(10) . . ?
C3 C2 C1 119.4(12) . . ?
C4 C3 C2 120.2(11) . . ?
C4 C3 Cl1 120.5(9) . . ?
C2 C3 Cl1 119.3(10) . . ?
O3 C4 C3 124.9(11) . . ?
O3 C4 C5 114.5(11) . . ?
C3 C4 C5 120.4(10) . . ?
O4 C5 C6 125.8(11) . . ?
O4 C5 C4 115.5(10) . . ?
C6 C5 C4 118.7(12) . . ?
C1 C6 C5 120.8(11) . . ?
C1 C6 Cl2 120.4(9) . . ?
C5 C6 Cl2 118.8(11) . . ?
N1 C7 N3 124.6(10) . . ?
N1 C7 C8 123.3(10) . . ?
N3 C7 C8 112.1(10) . . ?
N4 C8 N2 128.1(11) . . ?
N4 C8 C7 114.1(10) . . ?
N2 C8 C7 117.8(11) . . ?
N2 C9 C10 122.7(11) . . ?
N2 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 N1 121.7(11) . . ?
C9 C10 H10 119.2 . . ?
N1 C10 H10 119.2 . . ?
C15 C11 C12 107.8(12) . . ?
C15 C11 C16 128.1(13) . . ?
C12 C11 C16 124.0(13) . . ?
C15 C11 Ir1 68.9(7) . . ?
C12 C11 Ir1 69.6(7) . . ?
C16 C11 Ir1 124.1(10) . . ?
C13 C12 C11 106.6(12) . . ?
C13 C12 C17 125.3(13) . . ?
C11 C12 C17 127.9(14) . . ?
C13 C12 Ir1 69.1(7) . . ?
C11 C12 Ir1 71.2(7) . . ?
C17 C12 Ir1 128.5(12) . . ?
C12 C13 C14 107.5(11) . . ?
C12 C13 C18 125.4(15) . . ?
C14 C13 C18 127.1(14) . . ?
C12 C13 Ir1 71.2(8) . . ?
C14 C13 Ir1 68.7(7) . . ?
C18 C13 Ir1 124.2(12) . . ?
C15 C14 C13 106.8(12) . . ?
C15 C14 C19 127.9(13) . . ?
C13 C14 C19 125.1(13) . . ?
C15 C14 Ir1 71.6(9) . . ?
C13 C14 Ir1 70.6(8) . . ?
C19 C14 Ir1 127.1(10) . . ?
C14 C15 C11 111.3(12) . . ?
C14 C15 C20 124.2(13) . . ?
C11 C15 C20 124.5(12) . . ?
C14 C15 Ir1 69.9(8) . . ?
C11 C15 Ir1 73.0(8) . . ?
C20 C15 Ir1 124.8(9) . . ?
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 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 111.5(12) . . ?
C22 C21 C26 125.3(16) . . ?
C25 C21 C26 123.0(17) . . ?
C22 C21 Ir2 72.2(8) . . ?
C25 C21 Ir2 69.7(8) . . ?
C26 C21 Ir2 121.5(11) . . ?
C21 C22 C23 106.1(12) . . ?
C21 C22 C27 131.6(15) . . ?
C23 C22 C27 122.3(16) . . ?
C21 C22 Ir2 70.6(8) . . ?
C23 C22 Ir2 69.1(7) . . ?
C27 C22 Ir2 125.3(12) . . ?
C24 C23 C22 108.5(12) . . ?
C24 C23 C28 126.5(12) . . ?
C22 C23 C28 124.7(13) . . ?
C24 C23 Ir2 71.5(7) . . ?
C22 C23 Ir2 70.6(8) . . ?
C28 C23 Ir2 128.8(9) . . ?
C23 C24 C25 108.0(12) . . ?
C23 C24 C29 129.1(13) . . ?
C25 C24 C29 122.8(14) . . ?
C23 C24 Ir2 70.1(8) . . ?
C25 C24 Ir2 69.1(8) . . ?
C29 C24 Ir2 123.4(10) . . ?
C21 C25 C24 105.8(12) . . ?
C21 C25 C30 126.5(16) . . ?
C24 C25 C30 127.3(16) . . ?
C21 C25 Ir2 70.7(8) . . ?
C24 C25 Ir2 71.4(8) . . ?
C30 C25 Ir2 127.9(12) . . ?
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 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 108.4(14) . . ?
C35 C31 C36 127.4(13) . . ?
C32 C31 C36 123.7(14) . . ?
C35 C31 Ir3 72.4(8) . . ?
C32 C31 Ir3 71.9(8) . . ?
C36 C31 Ir3 127.9(10) . . ?
C33 C32 C31 106.7(13) . . ?
C33 C32 C37 128.1(14) . . ?
C31 C32 C37 125.2(16) . . ?
C33 C32 Ir3 71.1(8) . . ?
C31 C32 Ir3 68.8(8) . . ?
C37 C32 Ir3 125.9(10) . . ?
C32 C33 C34 107.9(13) . . ?
C32 C33 C38 127.2(14) . . ?
C34 C33 C38 124.8(14) . . ?
C32 C33 Ir3 71.4(7) . . ?
C34 C33 Ir3 70.5(7) . . ?
C38 C33 Ir3 125.9(10) . . ?
C35 C34 C33 109.0(13) . . ?
C35 C34 C39 126.9(13) . . ?
C33 C34 C39 124.0(13) . . ?
C35 C34 Ir3 71.7(7) . . ?
C33 C34 Ir3 70.7(7) . . ?
C39 C34 Ir3 125.7(10) . . ?
C34 C35 C31 107.9(12) . . ?
C34 C35 C40 127.0(14) . . ?
C31 C35 C40 125.1(15) . . ?
C34 C35 Ir3 71.2(7) . . ?
C31 C35 Ir3 69.3(8) . . ?
C40 C35 Ir3 124.1(10) . . ?
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 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F1 C41 F3 104.0(18) . . ?
F1 C41 F2 109.9(17) . . ?
F3 C41 F2 104.0(16) . . ?
F1 C41 S1 114.5(14) . . ?
F3 C41 S1 114.1(15) . . ?
F2 C41 S1 109.8(13) . . ?
O10 S2 O9 118.9(16) . . ?
O10 S2 O8 114.1(15) . . ?
O9 S2 O8 114.6(15) . . ?
O10 S2 C42 102(2) . . ?
O9 S2 C42 99(2) . . ?
O8 S2 C42 104.0(17) . . ?
F6 C42 F4 117(3) . . ?
F6 C42 F5 113(4) . . ?
F4 C42 F5 104(3) . . ?
F6 C42 S2 110(3) . . ?
F4 C42 S2 106(3) . . ?
F5 C42 S2 106(2) . . ?
O9' S2' O8' 116(2) . . ?
O9' S2' O10' 114(2) . . ?
O8' S2' O10' 114(2) . . ?
O9' S2' C42' 106.2(18) . . ?
O8' S2' C42' 103.3(16) . . ?
O10' S2' C42' 100.7(17) . . ?
F6' C42' F4' 108(2) . . ?
F6' C42' F5' 110(2) . . ?
F4' C42' F5' 101(2) . . ?
F6' C42' S2' 108.4(19) . . ?
F4' C42' S2' 121(3) . . ?
F5' C42' S2' 109(2) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C1 C6 176.6(8) . . . . ?
Ir1 O1 C1 C2 -6.9(11) . . . . ?
Ir1 O2 C2 C3 -178.3(9) . . . . ?
Ir1 O2 C2 C1 1.9(12) . . . . ?
O1 C1 C2 O2 3.4(14) . . . . ?
C6 C1 C2 O2 -179.9(10) . . . . ?
O1 C1 C2 C3 -176.4(10) . . . . ?
C6 C1 C2 C3 0.3(16) . . . . ?
O2 C2 C3 C4 178.8(11) . . . . ?
C1 C2 C3 C4 -1.4(17) . . . . ?
O2 C2 C3 Cl1 -2.1(16) . . . . ?
C1 C2 C3 Cl1 177.7(8) . . . . ?
Ir2 O3 C4 C3 -179.4(9) . . . . ?
Ir2 O3 C4 C5 -4.1(12) . . . . ?
C2 C3 C4 O3 176.0(11) . . . . ?
Cl1 C3 C4 O3 -3.1(17) . . . . ?
C2 C3 C4 C5 0.8(17) . . . . ?
Cl1 C3 C4 C5 -178.3(8) . . . . ?
Ir2 O4 C5 C6 176.0(9) . . . . ?
Ir2 O4 C5 C4 -4.5(12) . . . . ?
O3 C4 C5 O4 5.7(14) . . . . ?
C3 C4 C5 O4 -178.6(11) . . . . ?
O3 C4 C5 C6 -174.7(10) . . . . ?
C3 C4 C5 C6 0.9(16) . . . . ?
O1 C1 C6 C5 177.9(10) . . . . ?
C2 C1 C6 C5 1.5(16) . . . . ?
O1 C1 C6 Cl2 -4.5(16) . . . . ?
C2 C1 C6 Cl2 179.1(8) . . . . ?
O4 C5 C6 C1 177.4(11) . . . . ?
C4 C5 C6 C1 -2.0(16) . . . . ?
O4 C5 C6 Cl2 -0.2(16) . . . . ?
C4 C5 C6 Cl2 -179.7(8) . . . . ?
C10 N1 C7 N3 179.2(13) . . . . ?
Ir1 N1 C7 N3 7.6(19) . . . . ?
C10 N1 C7 C8 -0.4(19) . . . . ?
Ir1 N1 C7 C8 -172.0(9) . . . . ?
Ir3 N3 C7 N1 179.9(10) . . . . ?
Ir3 N3 C7 C8 -0.5(15) . . . . ?
Ir3 N4 C8 N2 179.1(11) . . . . ?
Ir3 N4 C8 C7 1.2(15) . . . . ?
C9 N2 C8 N4 -179.5(13) . . . . ?
Ir2 N2 C8 N4 -6(2) 3_677 . . . ?
C9 N2 C8 C7 -1.6(19) . . . . ?
Ir2 N2 C8 C7 172.0(9) 3_677 . . . ?
N1 C7 C8 N4 179.2(12) . . . . ?
N3 C7 C8 N4 -0.4(17) . . . . ?
N1 C7 C8 N2 1(2) . . . . ?
N3 C7 C8 N2 -178.5(12) . . . . ?
C8 N2 C9 C10 2(2) . . . . ?
Ir2 N2 C9 C10 -171.9(11) 3_677 . . . ?
N2 C9 C10 N1 -1(2) . . . . ?
C7 N1 C10 C9 0(2) . . . . ?
Ir1 N1 C10 C9 172.2(10) . . . . ?
C15 C11 C12 C13 1.9(16) . . . . ?
C16 C11 C12 C13 178.5(13) . . . . ?
Ir1 C11 C12 C13 60.4(10) . . . . ?
C15 C11 C12 C17 176.8(15) . . . . ?
C16 C11 C12 C17 -7(2) . . . . ?
Ir1 C11 C12 C17 -124.7(17) . . . . ?
C15 C11 C12 Ir1 -58.5(9) . . . . ?
C16 C11 C12 Ir1 118.1(13) . . . . ?
C11 C12 C13 C14 -2.3(16) . . . . ?
C17 C12 C13 C14 -177.4(14) . . . . ?
Ir1 C12 C13 C14 59.5(9) . . . . ?
C11 C12 C13 C18 179.1(15) . . . . ?
C17 C12 C13 C18 4(3) . . . . ?
Ir1 C12 C13 C18 -119.2(17) . . . . ?
C11 C12 C13 Ir1 -61.8(9) . . . . ?
C17 C12 C13 Ir1 123.1(16) . . . . ?
C12 C13 C14 C15 1.9(16) . . . . ?
C18 C13 C14 C15 -179.5(16) . . . . ?
Ir1 C13 C14 C15 62.9(10) . . . . ?
C12 C13 C14 C19 176.7(13) . . . . ?
C18 C13 C14 C19 -5(2) . . . . ?
Ir1 C13 C14 C19 -122.3(14) . . . . ?
C12 C13 C14 Ir1 -61.0(10) . . . . ?
C18 C13 C14 Ir1 117.6(16) . . . . ?
C13 C14 C15 C11 -0.7(16) . . . . ?
C19 C14 C15 C11 -175.3(13) . . . . ?
Ir1 C14 C15 C11 61.5(10) . . . . ?
C13 C14 C15 C20 178.6(13) . . . . ?
C19 C14 C15 C20 4(2) . . . . ?
Ir1 C14 C15 C20 -119.1(13) . . . . ?
C13 C14 C15 Ir1 -62.3(9) . . . . ?
C19 C14 C15 Ir1 123.2(15) . . . . ?
C12 C11 C15 C14 -0.7(16) . . . . ?
C16 C11 C15 C14 -177.1(13) . . . . ?
Ir1 C11 C15 C14 -59.7(10) . . . . ?
C12 C11 C15 C20 179.9(13) . . . . ?
C16 C11 C15 C20 3(2) . . . . ?
Ir1 C11 C15 C20 121.0(13) . . . . ?
C12 C11 C15 Ir1 58.9(9) . . . . ?
C16 C11 C15 Ir1 -117.5(14) . . . . ?
C25 C21 C22 C23 1.6(17) . . . . ?
C26 C21 C22 C23 176.7(14) . . . . ?
Ir2 C21 C22 C23 60.3(9) . . . . ?
C25 C21 C22 C27 -179.2(16) . . . . ?
C26 C21 C22 C27 -4(3) . . . . ?
Ir2 C21 C22 C27 -120.4(18) . . . . ?
C25 C21 C22 Ir2 -58.7(11) . . . . ?
C26 C21 C22 Ir2 116.3(15) . . . . ?
C21 C22 C23 C24 0.5(16) . . . . ?
C27 C22 C23 C24 -178.9(14) . . . . ?
Ir2 C22 C23 C24 61.7(9) . . . . ?
C21 C22 C23 C28 174.4(13) . . . . ?
C27 C22 C23 C28 -5(2) . . . . ?
Ir2 C22 C23 C28 -124.4(13) . . . . ?
C21 C22 C23 Ir2 -61.3(10) . . . . ?
C27 C22 C23 Ir2 119.4(15) . . . . ?
C22 C23 C24 C25 -2.3(16) . . . . ?
C28 C23 C24 C25 -176.0(13) . . . . ?
Ir2 C23 C24 C25 59.0(10) . . . . ?
C22 C23 C24 C29 -178.6(15) . . . . ?
C28 C23 C24 C29 8(2) . . . . ?
Ir2 C23 C24 C29 -117.4(16) . . . . ?
C22 C23 C24 Ir2 -61.2(9) . . . . ?
C28 C23 C24 Ir2 125.0(13) . . . . ?
C22 C21 C25 C24 -3.0(17) . . . . ?
C26 C21 C25 C24 -178.2(13) . . . . ?
Ir2 C21 C25 C24 -63.2(10) . . . . ?
C22 C21 C25 C30 -176.4(16) . . . . ?
C26 C21 C25 C30 8(3) . . . . ?
Ir2 C21 C25 C30 123.4(17) . . . . ?
C22 C21 C25 Ir2 60.2(11) . . . . ?
C26 C21 C25 Ir2 -115.0(14) . . . . ?
C23 C24 C25 C21 3.1(16) . . . . ?
C29 C24 C25 C21 179.7(14) . . . . ?
Ir2 C24 C25 C21 62.7(10) . . . . ?
C23 C24 C25 C30 176.5(16) . . . . ?
C29 C24 C25 C30 -7(3) . . . . ?
Ir2 C24 C25 C30 -123.9(18) . . . . ?
C23 C24 C25 Ir2 -59.6(10) . . . . ?
C29 C24 C25 Ir2 117.1(14) . . . . ?
C35 C31 C32 C33 -2.3(15) . . . . ?
C36 C31 C32 C33 -174.8(13) . . . . ?
Ir3 C31 C32 C33 61.3(9) . . . . ?
C35 C31 C32 C37 176.6(13) . . . . ?
C36 C31 C32 C37 4(2) . . . . ?
Ir3 C31 C32 C37 -119.7(13) . . . . ?
C35 C31 C32 Ir3 -63.7(10) . . . . ?
C36 C31 C32 Ir3 123.9(13) . . . . ?
C31 C32 C33 C34 1.5(15) . . . . ?
C37 C32 C33 C34 -177.5(13) . . . . ?
Ir3 C32 C33 C34 61.3(9) . . . . ?
C31 C32 C33 C38 178.7(12) . . . . ?
C37 C32 C33 C38 0(2) . . . . ?
Ir3 C32 C33 C38 -121.4(14) . . . . ?
C31 C32 C33 Ir3 -59.9(9) . . . . ?
C37 C32 C33 Ir3 121.2(14) . . . . ?
C32 C33 C34 C35 -0.1(15) . . . . ?
C38 C33 C34 C35 -177.4(12) . . . . ?
Ir3 C33 C34 C35 61.8(9) . . . . ?
C32 C33 C34 C39 177.4(12) . . . . ?
C38 C33 C34 C39 0(2) . . . . ?
Ir3 C33 C34 C39 -120.6(13) . . . . ?
C32 C33 C34 Ir3 -61.9(9) . . . . ?
C38 C33 C34 Ir3 120.8(13) . . . . ?
C33 C34 C35 C31 -1.4(15) . . . . ?
C39 C34 C35 C31 -178.8(13) . . . . ?
Ir3 C34 C35 C31 59.8(9) . . . . ?
C33 C34 C35 C40 179.9(13) . . . . ?
C39 C34 C35 C40 2(2) . . . . ?
Ir3 C34 C35 C40 -119.0(14) . . . . ?
C33 C34 C35 Ir3 -61.2(9) . . . . ?
C39 C34 C35 Ir3 121.4(14) . . . . ?
C32 C31 C35 C34 2.3(15) . . . . ?
C36 C31 C35 C34 174.4(14) . . . . ?
Ir3 C31 C35 C34 -61.0(9) . . . . ?
C32 C31 C35 C40 -178.9(12) . . . . ?
C36 C31 C35 C40 -7(2) . . . . ?
Ir3 C31 C35 C40 117.8(13) . . . . ?
C32 C31 C35 Ir3 63.3(9) . . . . ?
C36 C31 C35 Ir3 -124.6(15) . . . . ?
O7 S1 C41 F1 173.8(16) . . . . ?
O6 S1 C41 F1 -65.4(18) . . . . ?
O5 S1 C41 F1 54.5(18) . . . . ?
O7 S1 C41 F3 54.2(18) . . . . ?
O6 S1 C41 F3 175.0(16) . . . . ?
O5 S1 C41 F3 -65.1(17) . . . . ?
O7 S1 C41 F2 -62.1(16) . . . . ?
O6 S1 C41 F2 58.8(16) . . . . ?
O5 S1 C41 F2 178.7(14) . . . . ?
O10 S2 C42 F6 -174(3) . . . . ?
O9 S2 C42 F6 63(4) . . . . ?
O8 S2 C42 F6 -55(4) . . . . ?
O10 S2 C42 F4 58(3) . . . . ?
O9 S2 C42 F4 -64(3) . . . . ?
O8 S2 C42 F4 177(3) . . . . ?
O10 S2 C42 F5 -52(3) . . . . ?
O9 S2 C42 F5 -174(3) . . . . ?
O8 S2 C42 F5 67(3) . . . . ?
O9' S2' C42' F6' -70(3) . . . . ?
O8' S2' C42' F6' 53(3) . . . . ?
O10' S2' C42' F6' 171(3) . . . . ?
O9' S2' C42' F4' 55(3) . . . . ?
O8' S2' C42' F4' 178(3) . . . . ?
O10' S2' C42' F4' -64(3) . . . . ?
O9' S2' C42' F5' 170(3) . . . . ?
O8' S2' C42' F5' -67(3) . . . . ?
O10' S2' C42' F5' 51(3) . . . . ?

_refine_diff_density_max         4.258
_refine_diff_density_min         -3.284
_refine_diff_density_rms         0.228



####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1820877'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H125 F12 Ir6 N7 O29 S4'
_chemical_formula_weight         3242.37

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.8224(19)
_cell_length_b                   21.279(2)
_cell_length_c                   29.878(3)
_cell_angle_alpha                71.018(2)
_cell_angle_beta                 84.763(2)
_cell_angle_gamma                88.326(2)
_cell_volume                     10670(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9654
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.71

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_F_000             6248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    7.629
_shelx_estimated_absorpt_T_min   0.201
_shelx_estimated_absorpt_T_max   0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69455
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.723
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             41428
_reflns_number_gt                27029
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 One pentamethylcyclopentadienyl ligand (Cp* for short) was 
 disordered and it was divided into two parts (60:40). 110 
 ISOR, 1 SIMU and 26 DFIX instructions were used to restrain 
 anions, ligands and Cp* fragments so that there were 722 
 restraints in the data. Hydrogen of methanol and water 
 molecules could not be found and others were put in 
 calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1621P)²+106.8122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         41428
_refine_ls_number_parameters     2519
_refine_ls_number_restraints     722
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2637
_refine_ls_wR_factor_gt          0.2016
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.25986(3) 0.77398(3) 0.27320(2) 0.02543(16) Uani 1 1 d . . . . .
Ir2 Ir 0.13542(3) 0.63737(3) 0.16559(2) 0.02430(15) Uani 1 1 d . . . . .
Ir3 Ir -0.10666(4) 0.86365(3) 0.34617(2) 0.02880(16) Uani 1 1 d . . . . .
Ir4 Ir -0.22215(4) 0.70702(3) 0.25000(2) 0.02618(16) Uani 1 1 d . . . . .
Ir5 Ir 0.07281(4) 0.66739(3) 0.42091(2) 0.03310(17) Uani 1 1 d . . . . .
Ir6 Ir -0.04344(4) 0.84400(3) 0.09953(2) 0.02578(16) Uani 1 1 d . . . . .
Ir7 Ir 0.23207(3) 0.22762(3) 0.21337(2) 0.02720(16) Uani 1 1 d . . . . .
Ir8 Ir 0.34768(4) 0.35945(3) 0.32742(2) 0.02502(15) Uani 1 1 d . . . . .
Ir9 Ir 0.60137(3) 0.12773(3) 0.15443(2) 0.02566(16) Uani 1 1 d . . . . .
Ir10 Ir 0.70931(3) 0.27256(3) 0.26126(2) 0.02552(16) Uani 1 1 d . . . . .
Ir11 Ir 0.43512(4) 0.33146(3) 0.07385(2) 0.02776(16) Uani 1 1 d . . . . .
Ir12 Ir 0.50806(4) 0.14429(3) 0.40073(2) 0.03499(19) Uani 1 1 d . . . . .
N1 N 0.1450(8) 0.7998(7) 0.2880(5) 0.029(3) Uani 1 1 d . . . . .
N2 N -0.0030(7) 0.8365(6) 0.3162(5) 0.027(3) Uani 1 1 d . . . . .
N3 N 0.0388(7) 0.6725(6) 0.1968(5) 0.025(3) Uani 1 1 d . . . . .
N4 N -0.1058(8) 0.7023(6) 0.2315(5) 0.025(3) Uani 1 1 d . . . . .
N5 N 0.0270(8) 0.7706(7) 0.1303(5) 0.033(3) Uani 1 1 d . . . . .
H5 H 0.0716 0.7673 0.1168 0.039 Uiso 1 1 calc R U . . .
N6 N -0.1040(7) 0.7951(7) 0.1614(5) 0.029(3) Uani 1 1 d . . . . .
H6 H -0.1495 0.8076 0.1677 0.035 Uiso 1 1 calc R U . . .
N7 N 0.3468(8) 0.1981(7) 0.2026(5) 0.028(3) Uani 1 1 d . . . . .
N8 N 0.4961(8) 0.1583(7) 0.1803(5) 0.028(3) Uani 1 1 d . . . . .
N9 N 0.4470(8) 0.3197(6) 0.3003(4) 0.026(3) Uani 1 1 d . . . . .
N10 N 0.5903(7) 0.2817(6) 0.2728(5) 0.025(3) Uani 1 1 d . U . . .
N11 N 0.4455(8) 0.2213(7) 0.3666(4) 0.032(3) Uani 1 1 d . U . . .
H11 H 0.4000 0.2270 0.3778 0.039 Uiso 1 1 calc R U . . .
N12 N 0.5755(8) 0.1896(7) 0.3428(5) 0.037(4) Uani 1 1 d . U . . .
H12 H 0.6201 0.1737 0.3383 0.045 Uiso 1 1 calc R U . . .
N13 N 0.1197(11) 0.7307(8) 0.4486(5) 0.044(4) Uani 1 1 d . U . . .
N14 N 0.3907(9) 0.2710(8) 0.0426(6) 0.039(4) Uani 1 1 d . . . . .
O1 O 0.2315(7) 0.7852(6) 0.2023(4) 0.029(3) Uani 1 1 d . . . . .
O2 O 0.2164(6) 0.6754(6) 0.2790(4) 0.026(2) Uani 1 1 d . . . . .
O3 O 0.1734(7) 0.6197(5) 0.2356(4) 0.031(3) Uani 1 1 d . . . . .
O4 O 0.1813(6) 0.7316(5) 0.1585(4) 0.026(2) Uani 1 1 d . . . . .
O5 O -0.1549(6) 0.8707(5) 0.2797(4) 0.027(2) Uani 1 1 d . . . . .
O6 O -0.1426(7) 0.7620(5) 0.3567(4) 0.029(3) Uani 1 1 d . . . . .
O7 O -0.1882(7) 0.7014(5) 0.3176(4) 0.034(3) Uani 1 1 d . . . . .
O8 O -0.2032(6) 0.8082(6) 0.2430(4) 0.030(3) Uani 1 1 d . . . . .
O9 O 0.1421(7) 0.7155(6) 0.3586(4) 0.035(3) Uani 1 1 d . . . . .
O10 O 0.0045(7) 0.7504(5) 0.3863(4) 0.031(3) Uani 1 1 d . . . . .
O11 O 0.2525(7) 0.2138(6) 0.2861(4) 0.034(3) Uani 1 1 d . . . . .
O12 O 0.2776(6) 0.3246(5) 0.2096(4) 0.023(2) Uani 1 1 d . . . . .
O13 O 0.3170(7) 0.3781(5) 0.2561(4) 0.032(3) Uani 1 1 d . . . . .
O14 O 0.2962(7) 0.2678(5) 0.3316(4) 0.029(3) Uani 1 1 d . . . . .
O15 O 0.6421(7) 0.1156(5) 0.2229(4) 0.031(3) Uani 1 1 d . . . . .
O16 O 0.6412(6) 0.2271(5) 0.1476(4) 0.029(3) Uani 1 1 d . . . . .
O17 O 0.6844(6) 0.2842(5) 0.1900(4) 0.026(2) Uani 1 1 d . . . . .
O18 O 0.6855(6) 0.1723(5) 0.2655(4) 0.026(2) Uani 1 1 d . . . . .
O19 O 0.3598(7) 0.2841(6) 0.1326(4) 0.035(3) Uani 1 1 d . . . . .
O20 O 0.4964(6) 0.2462(6) 0.1118(4) 0.027(2) Uani 1 1 d . . . . .
O21 O 0.1560(9) 0.8221(10) 0.8228(7) 0.080(6) Uani 1 1 d . . . . .
O22 O 0.0996(12) 0.9187(9) 0.8338(8) 0.090(6) Uani 1 1 d . . . . .
O23 O 0.0420(13) 0.8643(12) 0.7856(8) 0.103(7) Uani 1 1 d . . . . .
O24 O 0.1589(13) 0.3257(9) 0.9338(8) 0.107(8) Uani 1 1 d . . . . .
O25 O 0.2344(11) 0.3427(11) 0.9935(7) 0.099(7) Uani 1 1 d . . . . .
O26 O 0.1017(10) 0.3686(12) 0.9920(8) 0.100(7) Uani 1 1 d . . . . .
O27 O 0.1997(11) 0.9395(10) 0.5067(8) 0.096(7) Uani 1 1 d . . . . .
O28 O 0.1783(12) 0.9523(11) 0.5877(7) 0.098(7) Uani 1 1 d . . . . .
O29 O 0.1392(14) 1.0359(8) 0.5195(8) 0.116(8) Uani 1 1 d . . . . .
O30 O 0.4293(14) 0.6455(14) 0.5003(9) 0.130(10) Uani 1 1 d . . . . .
O31 O 0.3636(17) 0.6954(11) 0.5500(8) 0.126(9) Uani 1 1 d . U . . .
O32 O 0.2899(13) 0.6648(12) 0.4917(8) 0.114(8) Uani 1 1 d . U . . .
O33 O 0.5200(9) 0.3947(8) 0.8747(5) 0.060(4) Uani 1 1 d . . . . .
O34 O 0.5599(11) 0.4608(12) 0.7934(7) 0.100(7) Uani 1 1 d . U . . .
O35 O 0.4999(19) 0.3468(13) 0.8108(9) 0.145(10) Uani 1 1 d . U . . .
O36 O 0.0694(17) 0.5132(13) 0.6647(10) 0.147(11) Uani 1 1 d D U . . .
O37 O -0.0392(10) 0.5458(13) 0.7070(8) 0.112(8) Uani 1 1 d D . . . .
O38 O 0.0966(16) 0.5538(19) 0.7258(10) 0.178(14) Uani 1 1 d D U . . .
O39 O 0.3566(8) 0.1772(9) 0.6768(7) 0.076(5) Uani 1 1 d . U . . .
O40 O 0.4813(17) 0.1409(16) 0.7072(13) 0.172(13) Uani 1 1 d . U . . .
O41 O 0.4157(13) 0.0890(11) 0.6579(11) 0.123(9) Uani 1 1 d . U . . .
O42 O 0.7907(15) -0.0199(14) 0.9257(11) 0.152(11) Uani 1 1 d . U . . .
O43 O 0.6633(13) -0.0536(11) 0.9589(7) 0.108(7) Uani 1 1 d . . . . .
O44 O 0.685(2) 0.003(2) 0.8767(12) 0.220(17) Uani 1 1 d . U . . .
S1 S 0.0901(4) 0.8594(4) 0.8234(3) 0.0713(19) Uani 1 1 d . . . . .
S2 S 0.1701(4) 0.3607(4) 0.9660(2) 0.0627(16) Uani 1 1 d . . . . .
S3 S 0.1593(4) 0.9694(3) 0.5402(2) 0.0614(16) Uani 1 1 d . . . . .
S4 S 0.3516(6) 0.6512(5) 0.5234(3) 0.097(3) Uani 1 1 d . . . . .
S5 S 0.5153(4) 0.4081(5) 0.8253(2) 0.076(2) Uani 1 1 d . . . . .
S6 S 0.0395(7) 0.5589(6) 0.6912(5) 0.159(6) Uani 1 1 d D . . . .
S7 S 0.4242(6) 0.1443(4) 0.6724(4) 0.111(3) Uani 1 1 d D . . . .
S8 S 0.7090(5) -0.0070(5) 0.9217(3) 0.093(3) Uani 1 1 d . . . . .
F1 F -0.0321(10) 0.8362(13) 0.8808(7) 0.132(8) Uani 1 1 d . U . . .
F2 F 0.0719(9) 0.7960(12) 0.9134(6) 0.111(7) Uani 1 1 d . U . . .
F3 F 0.0194(11) 0.7486(10) 0.8728(7) 0.113(6) Uani 1 1 d . . . . .
F4 F 0.2510(10) 0.4468(9) 0.8983(6) 0.101(6) Uani 1 1 d . . . . .
F5 F 0.1379(10) 0.4712(10) 0.8982(6) 0.108(6) Uani 1 1 d . U . . .
F6 F 0.2020(15) 0.4860(10) 0.9493(8) 0.136(8) Uani 1 1 d . U . . .
F7 F 0.0180(10) 0.9465(11) 0.5784(8) 0.128(7) Uani 1 1 d . U . . .
F8 F 0.0798(11) 0.8559(8) 0.5714(7) 0.116(7) Uani 1 1 d . . . . .
F9 F 0.0413(12) 0.9266(11) 0.5117(7) 0.125(7) Uani 1 1 d . . . . .
F10 F 0.2651(12) 0.5727(10) 0.5901(6) 0.112(6) Uani 1 1 d . . . . .
F11 F 0.3812(11) 0.5556(9) 0.5971(8) 0.113(6) Uani 1 1 d . . . . .
F12 F 0.3215(16) 0.5331(10) 0.5441(8) 0.152(10) Uani 1 1 d . . . . .
F13 F 0.4217(12) 0.5038(9) 0.8284(6) 0.116(7) Uani 1 1 d . . . . .
F14 F 0.3693(8) 0.4035(10) 0.8414(7) 0.101(6) Uani 1 1 d . . . . .
F15 F 0.4050(10) 0.4567(11) 0.7726(7) 0.122(7) Uani 1 1 d . U . . .
F16 F 0.1234(14) 0.6452(16) 0.6412(12) 0.209(13) Uani 1 1 d D U . . .
F17 F 0.031(2) 0.6728(19) 0.6836(14) 0.253(17) Uani 1 1 d D U . . .
F18 F 0.0001(16) 0.6408(18) 0.6193(9) 0.208(13) Uani 1 1 d D U . . .
F19 F 0.4390(13) 0.2119(13) 0.5884(7) 0.143(8) Uani 1 1 d D U . . .
F20 F 0.5463(12) 0.1681(14) 0.6179(10) 0.177(11) Uani 1 1 d D U . . .
F21 F 0.4962(11) 0.2542(10) 0.6346(8) 0.135(8) Uani 1 1 d D U . . .
F22 F 0.6281(15) 0.0798(16) 0.9303(13) 0.288(19) Uani 1 1 d D U . . .
F23 F 0.7168(16) 0.0578(10) 0.9787(8) 0.175(11) Uani 1 1 d D U . . .
F24 F 0.7396(15) 0.1152(12) 0.9080(9) 0.180(11) Uani 1 1 d D U . . .
C1 C 0.2054(8) 0.7332(7) 0.1982(5) 0.019(3) Uani 1 1 d . U . . .
C2 C 0.1961(8) 0.6720(7) 0.2402(5) 0.017(3) Uani 1 1 d . U . . .
C3 C -0.1758(9) 0.8167(8) 0.2772(6) 0.024(3) Uani 1 1 d . U . . .
C4 C -0.1697(9) 0.7540(7) 0.3220(6) 0.023(3) Uani 1 1 d . . . . .
C5 C 0.1095(8) 0.7661(7) 0.3282(5) 0.016(3) Uani 1 1 d . . . . .
C6 C 0.0333(9) 0.7837(7) 0.3444(6) 0.023(3) Uani 1 1 d . U . . .
C7 C 0.0365(10) 0.8750(8) 0.2736(6) 0.031(4) Uani 1 1 d . U . . .
C8 C 0.0005(10) 0.9302(8) 0.2436(6) 0.031(4) Uani 1 1 d . . . . .
H8 H -0.0500 0.9394 0.2514 0.037 Uiso 1 1 calc R U . . .
C9 C 0.0382(11) 0.9705(8) 0.2031(6) 0.035(4) Uani 1 1 d . . . . .
H9 H 0.0141 1.0079 0.1835 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1094(11) 0.9567(9) 0.1914(6) 0.039(5) Uani 1 1 d . . . . .
H10 H 0.1359 0.9866 0.1646 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1451(10) 0.8997(8) 0.2175(6) 0.031(4) Uani 1 1 d . . . . .
H11' H 0.1938 0.8895 0.2070 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1091(8) 0.8573(7) 0.2594(6) 0.023(3) Uani 1 1 d . . . . .
C13 C 0.0029(9) 0.7268(7) 0.1726(6) 0.025(3) Uani 1 1 d . . . . .
C14 C -0.0732(9) 0.7448(9) 0.1914(6) 0.035(4) Uani 1 1 d . . . . .
C15 C -0.0651(9) 0.6476(8) 0.2554(6) 0.026(3) Uani 1 1 d . . . . .
H15 H -0.0863 0.6179 0.2842 0.031 Uiso 1 1 calc R U . . .
C16 C 0.0039(11) 0.6361(7) 0.2383(6) 0.033(4) Uani 1 1 d . . . . .
H16 H 0.0301 0.5993 0.2570 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3292(11) 0.7536(13) 0.3300(9) 0.058(6) Uani 1 1 d . . . . .
C18 C 0.3739(9) 0.7436(9) 0.2898(7) 0.038(4) Uani 1 1 d . . . . .
C19 C 0.3767(10) 0.8051(9) 0.2516(7) 0.036(4) Uani 1 1 d . . . . .
C20 C 0.3329(11) 0.8511(11) 0.2673(6) 0.041(5) Uani 1 1 d . . . . .
C21 C 0.3091(10) 0.8184(10) 0.3183(7) 0.040(5) Uani 1 1 d . . . . .
C22 C 0.3187(12) 0.7027(12) 0.3779(7) 0.054(6) Uani 1 1 d . . . . .
H22A H 0.3673 0.6912 0.3906 0.081 Uiso 1 1 calc R U . . .
H22B H 0.2958 0.6633 0.3754 0.081 Uiso 1 1 calc R U . . .
H22C H 0.2863 0.7204 0.3988 0.081 Uiso 1 1 calc R U . . .
C23 C 0.4073(12) 0.6774(11) 0.2894(9) 0.054(6) Uani 1 1 d . . . . .
H23A H 0.3744 0.6417 0.3092 0.082 Uiso 1 1 calc R U . . .
H23B H 0.4565 0.6720 0.3016 0.082 Uiso 1 1 calc R U . . .
H23C H 0.4123 0.6761 0.2571 0.082 Uiso 1 1 calc R U . . .
C24 C 0.4154(11) 0.8191(11) 0.2031(7) 0.050(5) Uani 1 1 d . . . . .
H24A H 0.4565 0.8499 0.1988 0.075 Uiso 1 1 calc R U . . .
H24B H 0.3798 0.8386 0.1797 0.075 Uiso 1 1 calc R U . . .
H24C H 0.4350 0.7780 0.1992 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3301(12) 0.9273(9) 0.2397(8) 0.053(6) Uani 1 1 d . . . . .
H25A H 0.3778 0.9475 0.2406 0.079 Uiso 1 1 calc R U . . .
H25B H 0.2899 0.9476 0.2544 0.079 Uiso 1 1 calc R U . . .
H25C H 0.3209 0.9341 0.2070 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2649(13) 0.8571(13) 0.3470(8) 0.065(7) Uani 1 1 d . . . . .
H26A H 0.2299 0.8274 0.3708 0.097 Uiso 1 1 calc R U . . .
H26B H 0.2371 0.8927 0.3260 0.097 Uiso 1 1 calc R U . . .
H26C H 0.2995 0.8757 0.3626 0.097 Uiso 1 1 calc R U . . .
C27 C 0.1668(15) 0.5440(11) 0.1571(8) 0.059(7) Uani 1 1 d . . . . .
C28 C 0.0905(12) 0.5599(9) 0.1468(7) 0.048(5) Uani 1 1 d D . . . .
C29 C 0.0897(10) 0.6190(9) 0.1056(7) 0.046(5) Uani 1 1 d D . . . .
C30 C 0.1661(11) 0.6390(9) 0.0942(6) 0.048(5) Uani 1 1 d D . . . .
C31 C 0.2147(11) 0.5946(10) 0.1262(8) 0.043(5) Uani 1 1 d . U . . .
C32 C 0.1861(18) 0.4814(11) 0.1972(9) 0.089(9) Uani 1 1 d . U . . .
H32A H 0.2321 0.4620 0.1875 0.133 Uiso 1 1 calc R U . . .
H32B H 0.1453 0.4495 0.2042 0.133 Uiso 1 1 calc R U . . .
H32C H 0.1932 0.4929 0.2254 0.133 Uiso 1 1 calc R U . . .
C33 C 0.0194(18) 0.5191(13) 0.1710(11) 0.093(10) Uani 1 1 d . U . . .
H33A H 0.0281 0.4728 0.1738 0.140 Uiso 1 1 calc R U . . .
H33B H -0.0228 0.5358 0.1521 0.140 Uiso 1 1 calc R U . . .
H33C H 0.0081 0.5229 0.2024 0.140 Uiso 1 1 calc R U . . .
C34 C 0.0264(18) 0.6575(17) 0.0776(11) 0.101(10) Uani 1 1 d . U . . .
H34A H 0.0436 0.7020 0.0593 0.151 Uiso 1 1 calc R U . . .
H34B H -0.0166 0.6600 0.0994 0.151 Uiso 1 1 calc R U . . .
H34C H 0.0117 0.6349 0.0563 0.151 Uiso 1 1 calc R U . . .
C35 C 0.1854(19) 0.7060(11) 0.0550(8) 0.089(9) Uani 1 1 d D U . . .
H35A H 0.1461 0.7381 0.0562 0.133 Uiso 1 1 calc R U . . .
H35B H 0.1890 0.6998 0.0241 0.133 Uiso 1 1 calc R U . . .
H35C H 0.2332 0.7223 0.0600 0.133 Uiso 1 1 calc R U . . .
C36 C 0.2978(17) 0.5934(18) 0.1275(12) 0.106(11) Uani 1 1 d . U . . .
H36A H 0.3106 0.5705 0.1596 0.159 Uiso 1 1 calc R U . . .
H36B H 0.3168 0.6385 0.1171 0.159 Uiso 1 1 calc R U . . .
H36C H 0.3204 0.5702 0.1065 0.159 Uiso 1 1 calc R U . . .
C37 C -0.0887(12) 0.9565(9) 0.3551(6) 0.047(5) Uani 1 1 d D U . . .
C38 C -0.1672(12) 0.9448(9) 0.3581(7) 0.047(5) Uani 1 1 d . U . . .
C39 C -0.1858(13) 0.8865(12) 0.3982(8) 0.060(6) Uani 1 1 d . . . . .
C40 C -0.1162(12) 0.8627(10) 0.4170(7) 0.045(5) Uani 1 1 d . . . . .
C41 C -0.0573(12) 0.9054(10) 0.3923(6) 0.048(5) Uani 1 1 d D . . . .
C42 C -0.0524(15) 1.0194(10) 0.3222(10) 0.071(8) Uani 1 1 d . . . . .
H42A H -0.0450 1.0495 0.3398 0.107 Uiso 1 1 calc R U . . .
H42B H -0.0846 1.0402 0.2970 0.107 Uiso 1 1 calc R U . . .
H42C H -0.0040 1.0090 0.3086 0.107 Uiso 1 1 calc R U . . .
C43 C -0.2230(15) 0.9911(12) 0.3243(12) 0.085(9) Uani 1 1 d . . . . .
H43A H -0.2062 0.9957 0.2916 0.127 Uiso 1 1 calc R U . . .
H43B H -0.2243 1.0344 0.3285 0.127 Uiso 1 1 calc R U . . .
H43C H -0.2730 0.9717 0.3320 0.127 Uiso 1 1 calc R U . . .
C44 C -0.2665(13) 0.8552(15) 0.4132(10) 0.084(9) Uani 1 1 d . . . . .
H44A H -0.2767 0.8293 0.3931 0.125 Uiso 1 1 calc R U . . .
H44B H -0.3036 0.8903 0.4098 0.125 Uiso 1 1 calc R U . . .
H44C H -0.2691 0.8266 0.4461 0.125 Uiso 1 1 calc R U . . .
C45 C -0.1115(17) 0.8013(10) 0.4605(7) 0.072(9) Uani 1 1 d . . . . .
H45A H -0.0605 0.7842 0.4613 0.108 Uiso 1 1 calc R U . . .
H45B H -0.1458 0.7676 0.4590 0.108 Uiso 1 1 calc R U . . .
H45C H -0.1254 0.8130 0.4890 0.108 Uiso 1 1 calc R U . . .
C46 C 0.0239(14) 0.8985(13) 0.4037(10) 0.068(7) Uani 1 1 d . . . . .
H46A H 0.0267 0.8728 0.4369 0.103 Uiso 1 1 calc R U . . .
H46B H 0.0453 0.9423 0.3974 0.103 Uiso 1 1 calc R U . . .
H46C H 0.0521 0.8761 0.3840 0.103 Uiso 1 1 calc R U . . .
C47 C -0.3307(11) 0.6596(10) 0.2734(7) 0.045(5) Uani 1 1 d . U . . .
C48 C -0.3363(10) 0.7138(9) 0.2302(7) 0.034(4) Uani 1 1 d . U . . .
C49 C -0.2866(10) 0.7012(8) 0.1935(6) 0.036(4) Uani 1 1 d D U . . .
C50 C -0.2495(10) 0.6387(9) 0.2153(6) 0.040(5) Uani 1 1 d D U . . .
C51 C -0.2733(11) 0.6109(9) 0.2630(7) 0.039(4) Uani 1 1 d . U . . .
C52 C -0.3768(12) 0.6538(16) 0.3200(8) 0.082(9) Uani 1 1 d . U . . .
H52A H -0.4103 0.6917 0.3155 0.123 Uiso 1 1 calc R U . . .
H52B H -0.3433 0.6527 0.3440 0.123 Uiso 1 1 calc R U . . .
H52C H -0.4063 0.6132 0.3301 0.123 Uiso 1 1 calc R U . . .
C53 C -0.3864(15) 0.7744(14) 0.2219(11) 0.089(10) Uani 1 1 d . . . . .
H53A H -0.4283 0.7652 0.2462 0.133 Uiso 1 1 calc R U . . .
H53B H -0.4054 0.7852 0.1909 0.133 Uiso 1 1 calc R U . . .
H53C H -0.3575 0.8116 0.2232 0.133 Uiso 1 1 calc R U . . .
C54 C -0.2767(12) 0.7425(10) 0.1432(6) 0.045(5) Uani 1 1 d . . . . .
H54A H -0.3110 0.7800 0.1377 0.068 Uiso 1 1 calc R U . . .
H54B H -0.2874 0.7162 0.1235 0.068 Uiso 1 1 calc R U . . .
H54C H -0.2252 0.7586 0.1354 0.068 Uiso 1 1 calc R U . . .
C55 C -0.1907(12) 0.6094(9) 0.1898(8) 0.051(6) Uani 1 1 d . . . . .
H55A H -0.1699 0.5702 0.2120 0.077 Uiso 1 1 calc R U . . .
H55B H -0.1509 0.6417 0.1754 0.077 Uiso 1 1 calc R U . . .
H55C H -0.2127 0.5973 0.1653 0.077 Uiso 1 1 calc R U . . .
C56 C -0.2559(16) 0.5486(12) 0.2995(9) 0.073(8) Uani 1 1 d . . . . .
H56A H -0.2894 0.5139 0.2988 0.109 Uiso 1 1 calc R U . . .
H56B H -0.2626 0.5544 0.3305 0.109 Uiso 1 1 calc R U . . .
H56C H -0.2041 0.5361 0.2935 0.109 Uiso 1 1 calc R U . . .
C57 C 0.0643(13) 0.5745(9) 0.4102(7) 0.048(5) Uani 1 1 d . U . . .
C58 C 0.1160(13) 0.5684(10) 0.4424(8) 0.056(6) Uani 1 1 d D U . . .
C59 C 0.0780(13) 0.5824(9) 0.4825(7) 0.052(5) Uani 1 1 d D U . . .
C60 C 0.0058(14) 0.5985(10) 0.4734(7) 0.054(6) Uani 1 1 d D U . . .
C61 C -0.0071(12) 0.5934(9) 0.4279(7) 0.049(5) Uani 1 1 d D U . . .
C62 C 0.079(2) 0.5664(15) 0.3613(8) 0.099(10) Uani 1 1 d . U . . .
H62A H 0.0645 0.6066 0.3372 0.148 Uiso 1 1 calc R U . . .
H62B H 0.0503 0.5292 0.3601 0.148 Uiso 1 1 calc R U . . .
H62C H 0.1325 0.5583 0.3554 0.148 Uiso 1 1 calc R U . . .
C63 C 0.1978(15) 0.5508(13) 0.4374(10) 0.075(8) Uani 1 1 d . . . . .
H63A H 0.2150 0.5293 0.4686 0.112 Uiso 1 1 calc R U . . .
H63B H 0.2269 0.5910 0.4215 0.112 Uiso 1 1 calc R U . . .
H63C H 0.2043 0.5209 0.4188 0.112 Uiso 1 1 calc R U . . .
C64 C 0.1130(18) 0.5826(13) 0.5266(10) 0.096(11) Uani 1 1 d . . . . .
H64A H 0.1673 0.5860 0.5202 0.144 Uiso 1 1 calc R U . . .
H64B H 0.1001 0.5417 0.5522 0.144 Uiso 1 1 calc R U . . .
H64C H 0.0940 0.6202 0.5358 0.144 Uiso 1 1 calc R U . . .
C65 C -0.0553(18) 0.6088(15) 0.5081(12) 0.106(11) Uani 1 1 d . U . . .
H65A H -0.0805 0.5669 0.5249 0.160 Uiso 1 1 calc R U . . .
H65B H -0.0914 0.6407 0.4912 0.160 Uiso 1 1 calc R U . . .
H65C H -0.0336 0.6255 0.5306 0.160 Uiso 1 1 calc R U . . .
C66 C -0.0776(13) 0.6069(10) 0.4022(11) 0.073(8) Uani 1 1 d . U . . .
H66A H -0.0643 0.6169 0.3684 0.109 Uiso 1 1 calc R U . . .
H66B H -0.1039 0.6445 0.4078 0.109 Uiso 1 1 calc R U . . .
H66C H -0.1099 0.5681 0.4137 0.109 Uiso 1 1 calc R U . . .
C67 C -0.1049(7) 0.8908(6) 0.0401(4) 0.048(9) Uani 0.600(19) 1 d G U P A 1
C68 C -0.0988(7) 0.9355(6) 0.0672(4) 0.029(5) Uani 0.600(19) 1 d G U P A 1
C69 C -0.0197(7) 0.9487(5) 0.0674(4) 0.028(5) Uani 0.600(19) 1 d G U P A 1
C70 C 0.0231(6) 0.9122(6) 0.0405(4) 0.032(7) Uani 0.600(19) 1 d G U P A 1
C71 C -0.0296(7) 0.8764(5) 0.0236(4) 0.044(9) Uani 0.600(19) 1 d G U P A 1
C72 C -0.1785(10) 0.8634(9) 0.0306(7) 0.079(14) Uani 0.600(19) 1 d G U P A 1
H72A H -0.1988 0.8951 0.0030 0.118 Uiso 0.600(19) 1 calc R U P A 1
H72B H -0.2148 0.8562 0.0580 0.118 Uiso 0.600(19) 1 calc R U P A 1
H72C H -0.1685 0.8216 0.0246 0.118 Uiso 0.600(19) 1 calc R U P A 1
C73 C -0.1648(11) 0.9639(9) 0.0915(6) 0.099(18) Uani 0.600(19) 1 d G U P A 1
H73A H -0.2119 0.9473 0.0859 0.149 Uiso 0.600(19) 1 calc R U P A 1
H73B H -0.1598 0.9503 0.1254 0.149 Uiso 0.600(19) 1 calc R U P A 1
H73C H -0.1641 1.0120 0.0785 0.149 Uiso 0.600(19) 1 calc R U P A 1
C74 C 0.0132(12) 0.9936(8) 0.0920(6) 0.086(15) Uani 0.600(19) 1 d G U P A 1
H74A H 0.0677 0.9940 0.0867 0.130 Uiso 0.600(19) 1 calc R U P A 1
H74B H -0.0059 1.0385 0.0789 0.130 Uiso 0.600(19) 1 calc R U P A 1
H74C H -0.0016 0.9768 0.1258 0.130 Uiso 0.600(19) 1 calc R U P A 1
C75 C 0.1094(8) 0.9115(9) 0.0313(7) 0.063(12) Uani 0.600(19) 1 d G U P A 1
H75A H 0.1316 0.8938 0.0614 0.094 Uiso 0.600(19) 1 calc R U P A 1
H75B H 0.1274 0.9565 0.0151 0.094 Uiso 0.600(19) 1 calc R U P A 1
H75C H 0.1236 0.8839 0.0117 0.094 Uiso 0.600(19) 1 calc R U P A 1
C76 C -0.0091(12) 0.8311(8) -0.0066(6) 0.088(15) Uani 0.600(19) 1 d G U P A 1
H76A H 0.0163 0.7917 0.0122 0.133 Uiso 0.600(19) 1 calc R U P A 1
H76B H 0.0240 0.8547 -0.0342 0.133 Uiso 0.600(19) 1 calc R U P A 1
H76C H -0.0547 0.8181 -0.0168 0.133 Uiso 0.600(19) 1 calc R U P A 1
C67' C -0.1191(6) 0.9095(6) 0.0499(4) 0.033(11) Uani 0.400(19) 1 d G U P A 2
C68' C -0.0732(7) 0.9484(5) 0.0691(4) 0.029(7) Uani 0.400(19) 1 d G U P A 2
C69' C 0.0053(6) 0.9382(5) 0.0554(4) 0.024(6) Uani 0.400(19) 1 d G U P A 2
C70' C 0.0080(7) 0.8931(5) 0.0277(4) 0.008(7) Uani 0.400(19) 1 d G U P A 2
C71' C -0.0689(8) 0.8754(5) 0.0244(4) 0.027(10) Uani 0.400(19) 1 d G U P A 2
C72' C -0.2060(9) 0.9054(10) 0.0557(7) 0.059(15) Uani 0.400(19) 1 d G U P A 2
H72D H -0.2229 0.8848 0.0890 0.089 Uiso 0.400(19) 1 calc R U P A 2
H72E H -0.2227 0.8789 0.0374 0.089 Uiso 0.400(19) 1 calc R U P A 2
H72F H -0.2270 0.9497 0.0443 0.089 Uiso 0.400(19) 1 calc R U P A 2
C73' C -0.1028(12) 0.9927(8) 0.0988(6) 0.046(12) Uani 0.400(19) 1 d G U P A 2
H73D H -0.0606 1.0131 0.1071 0.069 Uiso 0.400(19) 1 calc R U P A 2
H73E H -0.1351 1.0270 0.0804 0.069 Uiso 0.400(19) 1 calc R U P A 2
H73F H -0.1313 0.9657 0.1275 0.069 Uiso 0.400(19) 1 calc R U P A 2
C74' C 0.0739(10) 0.9697(8) 0.0679(7) 0.047(13) Uani 0.400(19) 1 d G U P A 2
H74D H 0.1199 0.9548 0.0545 0.071 Uiso 0.400(19) 1 calc R U P A 2
H74E H 0.0706 1.0178 0.0550 0.071 Uiso 0.400(19) 1 calc R U P A 2
H74F H 0.0744 0.9565 0.1022 0.071 Uiso 0.400(19) 1 calc R U P A 2
C75' C 0.0800(10) 0.8683(9) 0.0058(6) 0.040(12) Uani 0.400(19) 1 d G U P A 2
H75D H 0.1236 0.8907 0.0106 0.061 Uiso 0.400(19) 1 calc R U P A 2
H75E H 0.0765 0.8777 -0.0280 0.061 Uiso 0.400(19) 1 calc R U P A 2
H75F H 0.0850 0.8207 0.0210 0.061 Uiso 0.400(19) 1 calc R U P A 2
C76' C -0.0930(13) 0.8285(9) -0.0018(6) 0.056(15) Uani 0.400(19) 1 d G U P A 2
H76D H -0.0788 0.8478 -0.0355 0.084 Uiso 0.400(19) 1 calc R U P A 2
H76E H -0.1472 0.8223 0.0035 0.084 Uiso 0.400(19) 1 calc R U P A 2
H76F H -0.0683 0.7858 0.0103 0.084 Uiso 0.400(19) 1 calc R U P A 2
C77 C 0.1539(15) 0.7569(12) 0.4691(9) 0.064(7) Uani 1 1 d . . . . .
C78 C 0.197(2) 0.8016(14) 0.4889(10) 0.106(11) Uani 1 1 d . U . . .
H78A H 0.2183 0.8388 0.4630 0.158 Uiso 1 1 calc R U . . .
H78B H 0.2366 0.7763 0.5068 0.158 Uiso 1 1 calc R U . . .
H78C H 0.1623 0.8180 0.5097 0.158 Uiso 1 1 calc R U . . .
C79 C 0.2787(8) 0.2657(7) 0.2914(5) 0.020(3) Uani 1 1 d . . . . .
C80 C 0.2921(9) 0.3267(7) 0.2490(6) 0.026(4) Uani 1 1 d . U . . .
C81 C 0.6617(8) 0.1674(6) 0.2281(5) 0.017(3) Uani 1 1 d . U . . .
C82 C 0.6639(8) 0.2325(8) 0.1846(6) 0.024(3) Uani 1 1 d . U . . .
C83 C 0.3870(8) 0.2325(7) 0.1644(5) 0.018(3) Uani 1 1 d . U . . .
C84 C 0.4630(9) 0.2092(7) 0.1513(6) 0.023(3) Uani 1 1 d . U . . .
C85 C 0.4520(11) 0.1186(9) 0.2213(7) 0.042(5) Uani 1 1 d . . . . .
C86 C 0.4811(9) 0.0610(8) 0.2515(6) 0.030(4) Uani 1 1 d . . . . .
H86 H 0.5314 0.0484 0.2466 0.036 Uiso 1 1 calc R U . . .
C87 C 0.4364(17) 0.0248(12) 0.2871(9) 0.077(8) Uani 1 1 d . U . . .
H87 H 0.4543 -0.0172 0.3045 0.093 Uiso 1 1 calc R U . . .
C88 C 0.3668(10) 0.0422(10) 0.3012(7) 0.039(4) Uani 1 1 d . U . . .
H88 H 0.3400 0.0164 0.3295 0.047 Uiso 1 1 calc R U . . .
C89 C 0.3387(12) 0.0971(9) 0.2731(7) 0.046(5) Uani 1 1 d . . . . .
H89 H 0.2887 0.1083 0.2803 0.055 Uiso 1 1 calc R U . . .
C90 C 0.3803(8) 0.1406(8) 0.2322(6) 0.023(3) Uani 1 1 d . . . . .
C91 C 0.4762(9) 0.2640(8) 0.3257(5) 0.027(4) Uani 1 1 d . . . . .
C92 C 0.5515(9) 0.2449(7) 0.3108(5) 0.022(3) Uani 1 1 d . U . . .
C93 C 0.5570(9) 0.3418(7) 0.2461(6) 0.022(3) Uani 1 1 d . . . . .
H93 H 0.5831 0.3698 0.2183 0.026 Uiso 1 1 calc R U . . .
C94 C 0.4878(9) 0.3586(9) 0.2606(6) 0.030(4) Uani 1 1 d . . . . .
H94 H 0.4667 0.3989 0.2426 0.036 Uiso 1 1 calc R U . . .
C95 C 0.1686(11) 0.2510(13) 0.1534(7) 0.066(7) Uani 1 1 d D U . . .
C96 C 0.1857(12) 0.1863(13) 0.1652(8) 0.057(6) Uani 1 1 d . U . . .
C97 C 0.1556(12) 0.1528(10) 0.2154(8) 0.047(5) Uani 1 1 d . U . . .
C98 C 0.1138(10) 0.2020(12) 0.2298(8) 0.049(5) Uani 1 1 d . U . . .
C99 C 0.1229(11) 0.2603(10) 0.1928(8) 0.048(5) Uani 1 1 d D U . . .
C100 C 0.1914(19) 0.3008(19) 0.1059(11) 0.120(13) Uani 1 1 d . U . . .
H10A H 0.2401 0.2887 0.0937 0.180 Uiso 1 1 calc R U . . .
H10B H 0.1947 0.3445 0.1091 0.180 Uiso 1 1 calc R U . . .
H10C H 0.1542 0.3016 0.0839 0.180 Uiso 1 1 calc R U . . .
C101 C 0.235(2) 0.1484(17) 0.1400(14) 0.131(14) Uani 1 1 d . U . . .
H10D H 0.2092 0.1431 0.1141 0.196 Uiso 1 1 calc R U . . .
H10E H 0.2456 0.1050 0.1620 0.196 Uiso 1 1 calc R U . . .
H10F H 0.2816 0.1724 0.1273 0.196 Uiso 1 1 calc R U . . .
C102 C 0.1572(18) 0.0741(14) 0.2437(12) 0.099(10) Uani 1 1 d . U . . .
H10G H 0.2073 0.0569 0.2393 0.149 Uiso 1 1 calc R U . . .
H10H H 0.1212 0.0516 0.2317 0.149 Uiso 1 1 calc R U . . .
H10I H 0.1440 0.0664 0.2773 0.149 Uiso 1 1 calc R U . . .
C103 C 0.0746(13) 0.1848(14) 0.2784(9) 0.076(8) Uani 1 1 d . U . . .
H10J H 0.0523 0.2245 0.2831 0.113 Uiso 1 1 calc R U . . .
H10K H 0.1106 0.1662 0.3017 0.113 Uiso 1 1 calc R U . . .
H10L H 0.0354 0.1524 0.2819 0.113 Uiso 1 1 calc R U . . .
C104 C 0.0872(19) 0.3222(14) 0.1933(13) 0.111(12) Uani 1 1 d . U . . .
H10M H 0.1015 0.3568 0.1636 0.166 Uiso 1 1 calc R U . . .
H10N H 0.0329 0.3166 0.1972 0.166 Uiso 1 1 calc R U . . .
H10O H 0.1034 0.3344 0.2195 0.166 Uiso 1 1 calc R U . . .
C105 C 0.3924(11) 0.4392(8) 0.3461(6) 0.034(4) Uani 1 1 d . U . . .
C106 C 0.3128(11) 0.4512(8) 0.3372(6) 0.034(4) Uani 1 1 d . . . . .
C107 C 0.2645(10) 0.3973(11) 0.3690(6) 0.042(5) Uani 1 1 d . . . . .
C108 C 0.3189(11) 0.3543(9) 0.3990(6) 0.035(4) Uani 1 1 d . . . . .
C109 C 0.3939(12) 0.3777(10) 0.3881(7) 0.044(5) Uani 1 1 d . . . . .
C110 C 0.4580(12) 0.4824(11) 0.3229(8) 0.059(6) Uani 1 1 d . . . . .
H11A H 0.4515 0.5030 0.2893 0.088 Uiso 1 1 calc R U . . .
H11B H 0.5036 0.4558 0.3265 0.088 Uiso 1 1 calc R U . . .
H11C H 0.4618 0.5166 0.3375 0.088 Uiso 1 1 calc R U . . .
C111 C 0.2886(15) 0.5117(11) 0.2993(9) 0.067(7) Uani 1 1 d . . . . .
H11D H 0.2441 0.5014 0.2866 0.100 Uiso 1 1 calc R U . . .
H11E H 0.3289 0.5258 0.2741 0.100 Uiso 1 1 calc R U . . .
H11F H 0.2771 0.5471 0.3127 0.100 Uiso 1 1 calc R U . . .
C112 C 0.1819(13) 0.3920(17) 0.3710(11) 0.091(10) Uani 1 1 d . . . . .
H11G H 0.1587 0.4078 0.3960 0.136 Uiso 1 1 calc R U . . .
H11H H 0.1680 0.3459 0.3775 0.136 Uiso 1 1 calc R U . . .
H11I H 0.1646 0.4187 0.3408 0.136 Uiso 1 1 calc R U . . .
C113 C 0.2951(18) 0.2883(12) 0.4380(8) 0.079(9) Uani 1 1 d . . . . .
H11J H 0.2412 0.2823 0.4392 0.118 Uiso 1 1 calc R U . . .
H11K H 0.3211 0.2516 0.4308 0.118 Uiso 1 1 calc R U . . .
H11L H 0.3082 0.2895 0.4685 0.118 Uiso 1 1 calc R U . . .
C114 C 0.4620(15) 0.3500(13) 0.4104(9) 0.071(7) Uani 1 1 d . . . . .
H11M H 0.4762 0.3757 0.4298 0.107 Uiso 1 1 calc R U . . .
H11N H 0.5025 0.3514 0.3861 0.107 Uiso 1 1 calc R U . . .
H11O H 0.4529 0.3042 0.4302 0.107 Uiso 1 1 calc R U . . .
C115 C 0.6648(11) 0.0447(8) 0.1436(7) 0.036(4) Uani 1 1 d . . . . .
C116 C 0.5855(12) 0.0350(9) 0.1441(7) 0.049(6) Uani 1 1 d D . . . .
C117 C 0.5538(14) 0.0859(11) 0.1063(8) 0.063(7) Uani 1 1 d D . . . .
C118 C 0.6160(10) 0.1281(10) 0.0838(7) 0.036(4) Uani 1 1 d . . . . .
C119 C 0.6845(9) 0.1048(10) 0.1054(7) 0.036(4) Uani 1 1 d . . . . .
C120 C 0.7172(15) 0.0007(10) 0.1797(9) 0.069(8) Uani 1 1 d . . . . .
H12A H 0.7682 0.0179 0.1716 0.103 Uiso 1 1 calc R U . . .
H12B H 0.6999 0.0011 0.2114 0.103 Uiso 1 1 calc R U . . .
H12C H 0.7163 -0.0444 0.1789 0.103 Uiso 1 1 calc R U . . .
C121 C 0.5422(16) -0.0273(13) 0.1768(11) 0.086(10) Uani 1 1 d . . . . .
H12D H 0.4908 -0.0152 0.1843 0.129 Uiso 1 1 calc R U . . .
H12E H 0.5668 -0.0457 0.2060 0.129 Uiso 1 1 calc R U . . .
H12F H 0.5417 -0.0603 0.1608 0.129 Uiso 1 1 calc R U . . .
C122 C 0.4727(14) 0.0912(13) 0.0934(11) 0.075(9) Uani 1 1 d . . . . .
H12G H 0.4613 0.1371 0.0762 0.113 Uiso 1 1 calc R U . . .
H12H H 0.4390 0.0759 0.1222 0.113 Uiso 1 1 calc R U . . .
H12I H 0.4660 0.0639 0.0736 0.113 Uiso 1 1 calc R U . . .
C123 C 0.6155(12) 0.1934(12) 0.0397(8) 0.057(6) Uani 1 1 d . . . . .
H12J H 0.6589 0.1936 0.0176 0.085 Uiso 1 1 calc R U . . .
H12K H 0.6176 0.2318 0.0503 0.085 Uiso 1 1 calc R U . . .
H12L H 0.5697 0.1950 0.0241 0.085 Uiso 1 1 calc R U . . .
C124 C 0.7629(10) 0.1316(12) 0.0917(9) 0.057(6) Uani 1 1 d . . . . .
H12M H 0.7930 0.1140 0.1185 0.085 Uiso 1 1 calc R U . . .
H12N H 0.7617 0.1797 0.0825 0.085 Uiso 1 1 calc R U . . .
H12O H 0.7851 0.1184 0.0653 0.085 Uiso 1 1 calc R U . . .
C125 C 0.7690(13) 0.3588(11) 0.2544(7) 0.051(5) Uani 1 1 d . . . . .
C126 C 0.7356(12) 0.3362(9) 0.3000(7) 0.043(5) Uani 1 1 d . . . . .
C127 C 0.7638(12) 0.2701(11) 0.3237(7) 0.050(5) Uani 1 1 d . U . . .
C128 C 0.8197(10) 0.2547(9) 0.2884(7) 0.039(4) Uani 1 1 d . U . . .
C129 C 0.8221(11) 0.3142(11) 0.2470(7) 0.045(5) Uani 1 1 d . U . . .
C130 C 0.7555(15) 0.4282(12) 0.2170(9) 0.077(8) Uani 1 1 d . . . . .
H13A H 0.7857 0.4614 0.2229 0.115 Uiso 1 1 calc R U . . .
H13B H 0.7027 0.4399 0.2196 0.115 Uiso 1 1 calc R U . . .
H13C H 0.7699 0.4265 0.1853 0.115 Uiso 1 1 calc R U . . .
C131 C 0.6781(13) 0.3698(11) 0.3225(9) 0.060(6) Uani 1 1 d . . . . .
H13D H 0.6987 0.3799 0.3483 0.090 Uiso 1 1 calc R U . . .
H13E H 0.6346 0.3409 0.3349 0.090 Uiso 1 1 calc R U . . .
H13F H 0.6629 0.4106 0.2992 0.090 Uiso 1 1 calc R U . . .
C132 C 0.7482(14) 0.2281(9) 0.3728(7) 0.055(6) Uani 1 1 d . . . . .
H13G H 0.7818 0.2399 0.3926 0.082 Uiso 1 1 calc R U . . .
H13H H 0.7559 0.1819 0.3751 0.082 Uiso 1 1 calc R U . . .
H13I H 0.6964 0.2345 0.3836 0.082 Uiso 1 1 calc R U . . .
C133 C 0.8605(14) 0.1880(13) 0.3011(9) 0.075(8) Uani 1 1 d . U . . .
H13J H 0.9113 0.1942 0.2856 0.112 Uiso 1 1 calc R U . . .
H13K H 0.8336 0.1572 0.2906 0.112 Uiso 1 1 calc R U . . .
H13L H 0.8627 0.1704 0.3353 0.112 Uiso 1 1 calc R U . . .
C134 C 0.8731(13) 0.3236(15) 0.2015(9) 0.080(8) Uani 1 1 d . U . . .
H13M H 0.9054 0.2851 0.2053 0.120 Uiso 1 1 calc R U . . .
H13N H 0.8424 0.3288 0.1753 0.120 Uiso 1 1 calc R U . . .
H13O H 0.9038 0.3630 0.1948 0.120 Uiso 1 1 calc R U . . .
C135 C 0.3934(10) 0.4307(8) 0.0511(6) 0.029(4) Uani 1 1 d . . . . .
C136 C 0.4449(11) 0.4218(8) 0.0874(7) 0.038(4) Uani 1 1 d . . . . .
C137 C 0.5187(13) 0.4055(10) 0.0699(7) 0.048(5) Uani 1 1 d . . . . .
C138 C 0.5121(9) 0.4014(9) 0.0232(6) 0.032(4) Uani 1 1 d . . . . .
C139 C 0.4356(10) 0.4185(8) 0.0119(6) 0.031(4) Uani 1 1 d . . . . .
C140 C 0.3113(12) 0.4498(13) 0.0552(9) 0.065(7) Uani 1 1 d . . . . .
H14A H 0.2959 0.4471 0.0878 0.097 Uiso 1 1 calc R U . . .
H14B H 0.2809 0.4198 0.0460 0.097 Uiso 1 1 calc R U . . .
H14C H 0.3045 0.4950 0.0344 0.097 Uiso 1 1 calc R U . . .
C141 C 0.4216(15) 0.4314(12) 0.1368(7) 0.062(7) Uani 1 1 d . . . . .
H14D H 0.4482 0.3994 0.1612 0.093 Uiso 1 1 calc R U . . .
H14E H 0.3677 0.4247 0.1444 0.093 Uiso 1 1 calc R U . . .
H14F H 0.4345 0.4760 0.1353 0.093 Uiso 1 1 calc R U . . .
C142 C 0.5880(12) 0.3898(10) 0.0977(8) 0.050(5) Uani 1 1 d . . . . .
H14G H 0.6119 0.4309 0.0962 0.075 Uiso 1 1 calc R U . . .
H14H H 0.6232 0.3640 0.0840 0.075 Uiso 1 1 calc R U . . .
H14I H 0.5733 0.3644 0.1305 0.075 Uiso 1 1 calc R U . . .
C143 C 0.5755(14) 0.3841(11) -0.0072(9) 0.072(8) Uani 1 1 d . . . . .
H14J H 0.5552 0.3671 -0.0301 0.108 Uiso 1 1 calc R U . . .
H14K H 0.6071 0.3506 0.0126 0.108 Uiso 1 1 calc R U . . .
H14L H 0.6053 0.4236 -0.0240 0.108 Uiso 1 1 calc R U . . .
C144 C 0.4053(15) 0.4230(10) -0.0355(7) 0.058(6) Uani 1 1 d . . . . .
H14M H 0.3538 0.4070 -0.0298 0.087 Uiso 1 1 calc R U . . .
H14N H 0.4362 0.3960 -0.0506 0.087 Uiso 1 1 calc R U . . .
H14O H 0.4067 0.4689 -0.0562 0.087 Uiso 1 1 calc R U . . .
C145 C 0.4847(11) 0.1117(10) 0.4763(6) 0.038(4) Uani 1 1 d . . . . .
C146 C 0.4350(11) 0.0771(10) 0.4579(7) 0.044(5) Uani 1 1 d . . . . .
C147 C 0.4817(12) 0.0403(8) 0.4333(6) 0.044(5) Uani 1 1 d . . . . .
C148 C 0.5603(11) 0.0504(8) 0.4366(6) 0.037(5) Uani 1 1 d . . . . .
C149 C 0.5606(13) 0.0958(9) 0.4653(7) 0.048(5) Uani 1 1 d . . . . .
C150 C 0.4588(16) 0.1572(11) 0.5049(7) 0.071(8) Uani 1 1 d . . . . .
H15A H 0.5000 0.1861 0.5048 0.106 Uiso 1 1 calc R U . . .
H15B H 0.4431 0.1305 0.5373 0.106 Uiso 1 1 calc R U . . .
H15C H 0.4167 0.1840 0.4907 0.106 Uiso 1 1 calc R U . . .
C151 C 0.3550(13) 0.0798(12) 0.4588(9) 0.070(8) Uani 1 1 d . . . . .
H15D H 0.3404 0.1014 0.4269 0.105 Uiso 1 1 calc R U . . .
H15E H 0.3354 0.1048 0.4793 0.105 Uiso 1 1 calc R U . . .
H15F H 0.3346 0.0351 0.4709 0.105 Uiso 1 1 calc R U . . .
C152 C 0.4586(15) -0.0031(12) 0.4051(8) 0.066(7) Uani 1 1 d . . . . .
H15G H 0.4591 -0.0494 0.4248 0.099 Uiso 1 1 calc R U . . .
H15H H 0.4937 0.0034 0.3772 0.099 Uiso 1 1 calc R U . . .
H15I H 0.4083 0.0090 0.3953 0.099 Uiso 1 1 calc R U . . .
C153 C 0.6306(15) 0.0229(12) 0.4164(8) 0.074(8) Uani 1 1 d . . . . .
H15J H 0.6159 -0.0038 0.3978 0.111 Uiso 1 1 calc R U . . .
H15K H 0.6584 -0.0044 0.4422 0.111 Uiso 1 1 calc R U . . .
H15L H 0.6621 0.0594 0.3962 0.111 Uiso 1 1 calc R U . . .
C154 C 0.6312(14) 0.1237(12) 0.4780(8) 0.068(7) Uani 1 1 d . . . . .
H15M H 0.6724 0.1252 0.4541 0.102 Uiso 1 1 calc R U . . .
H15N H 0.6449 0.0954 0.5088 0.102 Uiso 1 1 calc R U . . .
H15O H 0.6209 0.1683 0.4790 0.102 Uiso 1 1 calc R U . . .
C155 C 0.3629(12) 0.2461(9) 0.0190(7) 0.043(5) Uani 1 1 d . . . . .
C156 C 0.3388(18) 0.2113(13) -0.0109(9) 0.086(9) Uani 1 1 d . U . . .
H15P H 0.3799 0.2095 -0.0341 0.130 Uiso 1 1 calc R U . . .
H15Q H 0.2963 0.2344 -0.0272 0.130 Uiso 1 1 calc R U . . .
H15R H 0.3239 0.1665 0.0083 0.130 Uiso 1 1 calc R U . . .
C157 C 0.0373(13) 0.8069(15) 0.8740(10) 0.069(7) Uani 1 1 d . U . . .
C158 C 0.1886(16) 0.4423(16) 0.9290(10) 0.075(8) Uani 1 1 d . U . . .
C159 C 0.0707(16) 0.9193(16) 0.5510(12) 0.084(9) Uani 1 1 d . . . . .
C160 C 0.3316(14) 0.5779(16) 0.5609(12) 0.075(8) Uani 1 1 d . . . . .
C161 C 0.4273(15) 0.4472(14) 0.8147(10) 0.071(7) Uani 1 1 d . . . . .
C162 C 0.0479(15) 0.6423(11) 0.6511(9) 0.125(13) Uani 1 1 d D U . . .
C163 C 0.4822(9) 0.1961(9) 0.6273(7) 0.066(7) Uani 1 1 d D U . . .
C164 C 0.7000(17) 0.0611(15) 0.9352(11) 0.17(2) Uani 1 1 d D U . . .
C165 C 0.194(2) 1.020(2) 0.3931(17) 0.125(14) Uani 1 1 d . U . . .
O45 O 0.2313(17) 0.9685(14) 0.4151(10) 0.129(9) Uani 1 1 d . . . . .
O46 O 0.1738(17) 0.1620(15) 0.4392(12) 0.174(12) Uani 1 1 d . U . . .


_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 C20 2.08(2) . ?
Ir1 C17 2.12(2) . ?
Ir1 C21 2.139(17) . ?
Ir1 N1 2.148(13) . ?
Ir1 O1 2.158(11) . ?
Ir1 C18 2.167(16) . ?
Ir1 C19 2.178(19) . ?
Ir1 O2 2.205(11) . ?
Ir2 C28 2.107(19) . ?
Ir2 N3 2.116(12) . ?
Ir2 O4 2.127(11) . ?
Ir2 C31 2.128(17) . ?
Ir2 C27 2.135(18) . ?
Ir2 C30 2.143(17) . ?
Ir2 O3 2.169(12) . ?
Ir2 C29 2.184(18) . ?
Ir3 C40 2.102(19) . ?
Ir3 C37 2.115(19) . ?
Ir3 C38 2.120(16) . ?
Ir3 N2 2.125(12) . ?
Ir3 C41 2.128(19) . ?
Ir3 C39 2.168(19) . ?
Ir3 O6 2.189(11) . ?
Ir3 O5 2.196(12) . ?
Ir4 N4 2.105(13) . ?
Ir4 O7 2.127(12) . ?
Ir4 O8 2.127(11) . ?
Ir4 C50 2.130(17) . ?
Ir4 C47 2.158(18) . ?
Ir4 C48 2.158(17) . ?
Ir4 C49 2.164(17) . ?
Ir4 C51 2.166(18) . ?
Ir5 N13 2.027(17) . ?
Ir5 C60 2.07(2) . ?
Ir5 C61 2.102(19) . ?
Ir5 O9 2.109(12) . ?
Ir5 C57 2.115(19) . ?
Ir5 C59 2.127(18) . ?
Ir5 C58 2.13(2) . ?
Ir5 O10 2.142(12) . ?
Ir6 N5 2.006(13) . ?
Ir6 N6 2.029(12) . ?
Ir6 C67 2.117(10) . ?
Ir6 C68 2.129(10) . ?
Ir6 C71 2.139(11) . ?
Ir6 C69 2.157(10) . ?
Ir6 C70 2.163(10) . ?
Ir6 C69' 2.164(10) . ?
Ir6 C68' 2.179(10) . ?
Ir6 C70' 2.185(10) . ?
Ir6 C67' 2.207(10) . ?
Ir6 C71' 2.211(11) . ?
Ir7 C97 2.109(19) . ?
Ir7 C95 2.12(2) . ?
Ir7 C99 2.123(19) . ?
Ir7 C96 2.15(2) . ?
Ir7 N7 2.149(13) . ?
Ir7 O11 2.160(12) . ?
Ir7 C98 2.164(18) . ?
Ir7 O12 2.204(11) . ?
Ir8 C108 2.121(16) . ?
Ir8 C106 2.133(17) . ?
Ir8 O14 2.141(11) . ?
Ir8 N9 2.146(13) . ?
Ir8 C105 2.147(16) . ?
Ir8 C107 2.154(15) . ?
Ir8 O13 2.156(11) . ?
Ir8 C109 2.207(19) . ?
Ir9 C118 2.100(17) . ?
Ir9 C116 2.124(18) . ?
Ir9 N8 2.129(13) . ?
Ir9 C119 2.147(17) . ?
Ir9 C117 2.16(2) . ?
Ir9 O15 2.166(11) . ?
Ir9 C115 2.166(15) . ?
Ir9 O16 2.191(11) . ?
Ir10 C125 2.09(2) . ?
Ir10 N10 2.132(13) . ?
Ir10 C126 2.132(18) . ?
Ir10 O17 2.148(11) . ?
Ir10 O18 2.148(10) . ?
Ir10 C127 2.166(18) . ?
Ir10 C129 2.169(18) . ?
Ir10 C128 2.172(17) . ?
Ir11 N14 2.032(16) . ?
Ir11 O19 2.097(12) . ?
Ir11 C136 2.104(17) . ?
Ir11 C135 2.131(15) . ?
Ir11 O20 2.132(11) . ?
Ir11 C139 2.151(16) . ?
Ir11 C138 2.159(18) . ?
Ir11 C137 2.17(2) . ?
Ir12 N12 1.994(14) . ?
Ir12 N11 1.996(13) . ?
Ir12 C145 2.139(17) . ?
Ir12 C147 2.154(18) . ?
Ir12 C149 2.16(2) . ?
Ir12 C148 2.165(15) . ?
Ir12 C146 2.18(2) . ?
N1 C5 1.298(19) . ?
N1 C12 1.418(19) . ?
N2 C6 1.35(2) . ?
N2 C7 1.41(2) . ?
N3 C13 1.329(19) . ?
N3 C16 1.34(2) . ?
N4 C14 1.34(2) . ?
N4 C15 1.376(18) . ?
N5 C13 1.34(2) . ?
N6 C14 1.30(2) . ?
N7 C83 1.298(19) . ?
N7 C90 1.41(2) . ?
N8 C84 1.31(2) . ?
N8 C85 1.42(2) . ?
N9 C91 1.31(2) . ?
N9 C94 1.36(2) . ?
N10 C92 1.301(19) . ?
N10 C93 1.415(17) . ?
N11 C91 1.34(2) . ?
N12 C92 1.339(18) . ?
N13 C77 1.17(3) . ?
N14 C155 1.16(2) . ?
O1 C1 1.260(18) . ?
O2 C2 1.272(17) . ?
O3 C2 1.248(18) . ?
O4 C1 1.309(18) . ?
O5 C3 1.245(19) . ?
O6 C4 1.243(19) . ?
O7 C4 1.228(18) . ?
O8 C3 1.24(2) . ?
O9 C5 1.323(18) . ?
O10 C6 1.288(19) . ?
O11 C79 1.271(18) . ?
O12 C80 1.244(19) . ?
O13 C80 1.278(19) . ?
O14 C79 1.284(18) . ?
O15 C81 1.228(17) . ?
O16 C82 1.252(19) . ?
O17 C82 1.233(18) . ?
O18 C81 1.264(18) . ?
O19 C83 1.310(18) . ?
O20 C84 1.290(19) . ?
O21 S1 1.399(17) . ?
O22 S1 1.414(18) . ?
O23 S1 1.45(2) . ?
O24 S2 1.424(18) . ?
O25 S2 1.441(18) . ?
O26 S2 1.420(19) . ?
O27 S3 1.477(19) . ?
O28 S3 1.416(18) . ?
O29 S3 1.398(17) . ?
O30 S4 1.51(2) . ?
O31 S4 1.45(2) . ?
O32 S4 1.48(2) . ?
O33 S5 1.420(15) . ?
O34 S5 1.42(2) . ?
O35 S5 1.54(3) . ?
O36 S6 1.499(15) . ?
O37 S6 1.443(16) . ?
O38 S6 1.494(16) . ?
O39 S7 1.393(17) . ?
O40 S7 1.51(3) . ?
O41 S7 1.39(2) . ?
O42 S8 1.48(3) . ?
O43 S8 1.43(2) . ?
O44 S8 1.40(3) . ?
S1 C157 1.77(3) . ?
S2 C158 1.75(3) . ?
S3 C159 1.87(3) . ?
S4 C160 1.62(3) . ?
S5 C161 1.76(3) . ?
S6 C162 1.790(19) . ?
S7 C163 1.717(16) . ?
S8 C164 1.63(3) . ?
F1 C157 1.40(3) . ?
F2 C157 1.33(3) . ?
F3 C157 1.30(3) . ?
F4 C158 1.36(3) . ?
F5 C158 1.34(3) . ?
F6 C158 1.30(3) . ?
F7 C159 1.42(3) . ?
F8 C159 1.30(3) . ?
F9 C159 1.29(3) . ?
F10 C160 1.39(3) . ?
F11 C160 1.41(3) . ?
F12 C160 1.24(3) . ?
F13 C161 1.39(3) . ?
F14 C161 1.41(3) . ?
F15 C161 1.30(3) . ?
F16 C162 1.351(18) . ?
F17 C162 1.341(18) . ?
F18 C162 1.342(18) . ?
F19 C163 1.396(17) . ?
F20 C163 1.322(17) . ?
F21 C163 1.357(16) . ?
F22 C164 1.336(19) . ?
F23 C164 1.341(19) . ?
F24 C164 1.35(2) . ?
C1 C2 1.49(2) . ?
C3 C4 1.56(2) . ?
C5 C6 1.478(19) . ?
C7 C12 1.40(2) . ?
C7 C8 1.40(2) . ?
C8 C9 1.36(2) . ?
C9 C10 1.33(3) . ?
C10 C11 1.39(2) . ?
C11 C12 1.39(2) . ?
C13 C14 1.51(2) . ?
C15 C16 1.34(2) . ?
C17 C21 1.35(3) . ?
C17 C18 1.45(3) . ?
C17 C22 1.49(3) . ?
C18 C19 1.43(3) . ?
C18 C23 1.52(3) . ?
C19 C20 1.41(2) . ?
C19 C24 1.49(3) . ?
C20 C21 1.48(3) . ?
C20 C25 1.56(3) . ?
C21 C26 1.53(2) . ?
C27 C31 1.41(3) . ?
C27 C28 1.43(3) . ?
C27 C32 1.53(3) . ?
C28 C29 1.446(17) . ?
C28 C33 1.54(3) . ?
C29 C30 1.416(17) . ?
C29 C34 1.52(3) . ?
C30 C31 1.44(3) . ?
C30 C35 1.547(17) . ?
C31 C36 1.48(3) . ?
C37 C38 1.42(3) . ?
C37 C41 1.423(17) . ?
C37 C42 1.50(3) . ?
C38 C39 1.44(3) . ?
C38 C43 1.57(3) . ?
C39 C40 1.42(3) . ?
C39 C44 1.57(3) . ?
C40 C41 1.40(3) . ?
C40 C45 1.52(3) . ?
C41 C46 1.51(3) . ?
C47 C48 1.43(3) . ?
C47 C51 1.52(3) . ?
C47 C52 1.52(3) . ?
C48 C49 1.44(3) . ?
C48 C53 1.51(3) . ?
C49 C50 1.449(16) . ?
C49 C54 1.47(2) . ?
C50 C51 1.38(3) . ?
C50 C55 1.48(3) . ?
C51 C56 1.46(3) . ?
C57 C58 1.37(3) . ?
C57 C61 1.43(3) . ?
C57 C62 1.52(3) . ?
C58 C59 1.434(17) . ?
C58 C63 1.50(3) . ?
C59 C60 1.35(3) . ?
C59 C64 1.51(3) . ?
C60 C61 1.440(17) . ?
C60 C65 1.49(3) . ?
C61 C66 1.50(3) . ?
C67 C71 1.446(6) . ?
C67 C68 1.447(6) . ?
C67 C72 1.538(6) . ?
C68 C69 1.446(6) . ?
C68 C73 1.538(6) . ?
C69 C70 1.447(6) . ?
C69 C74 1.538(6) . ?
C70 C71 1.446(6) . ?
C70 C75 1.538(6) . ?
C71 C76 1.538(6) . ?
C67' C68' 1.453(6) . ?
C67' C71' 1.453(6) . ?
C67' C72' 1.544(6) . ?
C68' C69' 1.453(6) . ?
C68' C73' 1.544(6) . ?
C69' C70' 1.453(6) . ?
C69' C74' 1.544(6) . ?
C70' C71' 1.453(6) . ?
C70' C75' 1.544(6) . ?
C71' C76' 1.544(6) . ?
C77 C78 1.53(4) . ?
C79 C80 1.50(2) . ?
C81 C82 1.56(2) . ?
C83 C84 1.492(19) . ?
C85 C86 1.38(2) . ?
C85 C90 1.39(2) . ?
C86 C87 1.31(3) . ?
C87 C88 1.35(3) . ?
C88 C89 1.31(3) . ?
C89 C90 1.43(2) . ?
C91 C92 1.46(2) . ?
C93 C94 1.35(2) . ?
C95 C96 1.34(3) . ?
C95 C99 1.435(17) . ?
C95 C100 1.50(4) . ?
C96 C101 1.49(3) . ?
C96 C97 1.49(3) . ?
C97 C98 1.42(3) . ?
C97 C102 1.61(3) . ?
C98 C99 1.37(3) . ?
C98 C103 1.49(3) . ?
C99 C104 1.45(3) . ?
C105 C106 1.47(3) . ?
C105 C110 1.48(3) . ?
C105 C109 1.49(3) . ?
C106 C107 1.47(3) . ?
C106 C111 1.50(3) . ?
C107 C108 1.47(3) . ?
C107 C112 1.47(3) . ?
C108 C109 1.41(3) . ?
C108 C113 1.55(3) . ?
C109 C114 1.46(3) . ?
C115 C116 1.43(3) . ?
C115 C119 1.44(3) . ?
C115 C120 1.54(3) . ?
C116 C117 1.432(18) . ?
C116 C121 1.55(3) . ?
C117 C118 1.42(3) . ?
C117 C122 1.52(3) . ?
C118 C119 1.43(2) . ?
C118 C123 1.57(3) . ?
C119 C124 1.49(2) . ?
C125 C126 1.37(3) . ?
C125 C129 1.38(3) . ?
C125 C130 1.56(3) . ?
C126 C127 1.45(3) . ?
C126 C131 1.47(3) . ?
C127 C132 1.46(3) . ?
C127 C128 1.49(3) . ?
C128 C129 1.45(3) . ?
C128 C133 1.53(3) . ?
C129 C134 1.52(3) . ?
C135 C139 1.43(2) . ?
C135 C136 1.45(3) . ?
C135 C140 1.51(3) . ?
C136 C137 1.45(3) . ?
C136 C141 1.57(3) . ?
C137 C138 1.44(2) . ?
C137 C142 1.52(3) . ?
C138 C139 1.44(2) . ?
C138 C143 1.50(3) . ?
C139 C144 1.54(3) . ?
C145 C149 1.42(3) . ?
C145 C146 1.42(3) . ?
C145 C150 1.52(2) . ?
C146 C151 1.42(3) . ?
C146 C147 1.44(2) . ?
C147 C148 1.44(3) . ?
C147 C152 1.53(3) . ?
C148 C149 1.49(3) . ?
C148 C153 1.52(3) . ?
C149 C154 1.54(3) . ?
C155 C156 1.43(3) . ?
C165 O45 1.28(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
_geom_angle_publ_flag
C20 Ir1 C17 66.4(9) . . ?
C20 Ir1 C21 41.1(7) . . ?
C17 Ir1 C21 37.1(8) . . ?
C20 Ir1 N1 111.4(6) . . ?
C17 Ir1 N1 116.1(7) . . ?
C21 Ir1 N1 97.0(6) . . ?
C20 Ir1 O1 106.8(6) . . ?
C17 Ir1 O1 156.8(7) . . ?
C21 Ir1 O1 146.7(7) . . ?
N1 Ir1 O1 87.0(5) . . ?
C20 Ir1 C18 65.0(7) . . ?
C17 Ir1 C18 39.6(8) . . ?
C21 Ir1 C18 63.9(7) . . ?
N1 Ir1 C18 155.7(7) . . ?
O1 Ir1 C18 117.3(6) . . ?
C20 Ir1 C19 38.5(7) . . ?
C17 Ir1 C19 65.7(8) . . ?
C21 Ir1 C19 65.2(7) . . ?
N1 Ir1 C19 148.9(6) . . ?
O1 Ir1 C19 94.9(6) . . ?
C18 Ir1 C19 38.4(7) . . ?
C20 Ir1 O2 161.8(6) . . ?
C17 Ir1 O2 103.7(8) . . ?
C21 Ir1 O2 137.0(6) . . ?
N1 Ir1 O2 86.5(5) . . ?
O1 Ir1 O2 76.1(4) . . ?
C18 Ir1 O2 97.4(6) . . ?
C19 Ir1 O2 124.2(5) . . ?
C28 Ir2 N3 102.0(7) . . ?
C28 Ir2 O4 159.9(6) . . ?
N3 Ir2 O4 84.0(4) . . ?
C28 Ir2 C31 66.4(8) . . ?
N3 Ir2 C31 167.2(7) . . ?
O4 Ir2 C31 105.1(6) . . ?
C28 Ir2 C27 39.4(8) . . ?
N3 Ir2 C27 134.2(9) . . ?
O4 Ir2 C27 141.3(8) . . ?
C31 Ir2 C27 38.8(9) . . ?
C28 Ir2 C30 64.5(7) . . ?
N3 Ir2 C30 131.8(7) . . ?
O4 Ir2 C30 97.1(6) . . ?
C31 Ir2 C30 39.4(7) . . ?
C27 Ir2 C30 64.1(8) . . ?
C28 Ir2 O3 121.1(6) . . ?
N3 Ir2 O3 81.7(5) . . ?
O4 Ir2 O3 78.5(4) . . ?
C31 Ir2 O3 108.6(6) . . ?
C27 Ir2 O3 98.5(6) . . ?
C30 Ir2 O3 146.0(6) . . ?
C28 Ir2 C29 39.3(5) . . ?
N3 Ir2 C29 101.2(6) . . ?
O4 Ir2 C29 120.9(5) . . ?
C31 Ir2 C29 66.5(7) . . ?
C27 Ir2 C29 65.5(7) . . ?
C30 Ir2 C29 38.2(5) . . ?
O3 Ir2 C29 160.4(5) . . ?
C40 Ir3 C37 65.0(7) . . ?
C40 Ir3 C38 65.2(8) . . ?
C37 Ir3 C38 39.1(8) . . ?
C40 Ir3 N2 119.8(7) . . ?
C37 Ir3 N2 106.8(6) . . ?
C38 Ir3 N2 143.4(7) . . ?
C40 Ir3 C41 38.6(8) . . ?
C37 Ir3 C41 39.2(5) . . ?
C38 Ir3 C41 65.6(8) . . ?
N2 Ir3 C41 95.7(7) . . ?
C40 Ir3 C39 38.8(9) . . ?
C37 Ir3 C39 65.5(8) . . ?
C38 Ir3 C39 39.2(8) . . ?
N2 Ir3 C39 158.4(8) . . ?
C41 Ir3 C39 65.3(9) . . ?
C40 Ir3 O6 99.9(6) . . ?
C37 Ir3 O6 163.8(6) . . ?
C38 Ir3 O6 130.6(7) . . ?
N2 Ir3 O6 85.6(4) . . ?
C41 Ir3 O6 131.0(6) . . ?
C39 Ir3 O6 99.2(7) . . ?
C40 Ir3 O5 152.2(6) . . ?
C37 Ir3 O5 114.1(6) . . ?
C38 Ir3 O5 96.1(7) . . ?
N2 Ir3 O5 87.7(5) . . ?
C41 Ir3 O5 152.8(6) . . ?
C39 Ir3 O5 113.9(8) . . ?
O6 Ir3 O5 76.1(4) . . ?
N4 Ir4 O7 84.3(5) . . ?
N4 Ir4 O8 86.3(4) . . ?
O7 Ir4 O8 76.8(4) . . ?
N4 Ir4 C50 93.2(6) . . ?
O7 Ir4 C50 136.7(6) . . ?
O8 Ir4 C50 146.3(6) . . ?
N4 Ir4 C47 150.8(7) . . ?
O7 Ir4 C47 98.2(6) . . ?
O8 Ir4 C47 122.8(6) . . ?
C50 Ir4 C47 65.0(8) . . ?
N4 Ir4 C48 149.4(6) . . ?
O7 Ir4 C48 126.4(6) . . ?
O8 Ir4 C48 99.8(5) . . ?
C50 Ir4 C48 65.3(7) . . ?
C47 Ir4 C48 38.8(7) . . ?
N4 Ir4 C49 110.9(6) . . ?
O7 Ir4 C49 163.4(6) . . ?
O8 Ir4 C49 110.0(5) . . ?
C50 Ir4 C49 39.4(5) . . ?
C47 Ir4 C49 65.2(7) . . ?
C48 Ir4 C49 38.8(7) . . ?
N4 Ir4 C51 109.8(6) . . ?
O7 Ir4 C51 103.3(6) . . ?
O8 Ir4 C51 163.9(6) . . ?
C50 Ir4 C51 37.6(7) . . ?
C47 Ir4 C51 41.1(7) . . ?
C48 Ir4 C51 66.9(7) . . ?
C49 Ir4 C51 65.8(7) . . ?
N13 Ir5 C60 110.0(7) . . ?
N13 Ir5 C61 149.2(8) . . ?
C60 Ir5 C61 40.3(5) . . ?
N13 Ir5 O9 85.2(6) . . ?
C60 Ir5 O9 163.5(6) . . ?
C61 Ir5 O9 125.4(7) . . ?
N13 Ir5 C57 152.9(8) . . ?
C60 Ir5 C57 65.7(7) . . ?
C61 Ir5 C57 39.7(8) . . ?
O9 Ir5 C57 97.8(6) . . ?
N13 Ir5 C59 95.5(7) . . ?
C60 Ir5 C59 37.5(8) . . ?
C61 Ir5 C59 65.3(8) . . ?
O9 Ir5 C59 137.8(7) . . ?
C57 Ir5 C59 64.3(8) . . ?
N13 Ir5 C58 115.5(8) . . ?
C60 Ir5 C58 65.0(8) . . ?
C61 Ir5 C58 65.4(8) . . ?
O9 Ir5 C58 103.1(6) . . ?
C57 Ir5 C58 37.5(9) . . ?
C59 Ir5 C58 39.3(5) . . ?
N13 Ir5 O10 85.3(6) . . ?
C60 Ir5 O10 108.8(7) . . ?
C61 Ir5 O10 96.6(6) . . ?
O9 Ir5 O10 78.1(4) . . ?
C57 Ir5 O10 121.7(7) . . ?
C59 Ir5 O10 144.1(7) . . ?
C58 Ir5 O10 159.2(8) . . ?
N5 Ir6 N6 77.9(5) . . ?
N5 Ir6 C67 147.3(6) . . ?
N6 Ir6 C67 116.9(5) . . ?
N5 Ir6 C68 167.6(6) . . ?
N6 Ir6 C68 108.2(5) . . ?
C67 Ir6 C68 39.8(2) . . ?
N5 Ir6 C71 113.7(5) . . ?
N6 Ir6 C71 150.1(6) . . ?
C67 Ir6 C71 39.7(2) . . ?
C68 Ir6 C71 66.5(3) . . ?
N5 Ir6 C69 128.4(5) . . ?
N6 Ir6 C69 129.8(5) . . ?
C67 Ir6 C69 66.4(3) . . ?
C68 Ir6 C69 39.4(2) . . ?
C71 Ir6 C69 66.0(3) . . ?
N5 Ir6 C70 105.7(5) . . ?
N6 Ir6 C70 167.9(5) . . ?
C67 Ir6 C70 66.3(3) . . ?
C68 Ir6 C70 66.1(3) . . ?
C71 Ir6 C70 39.3(2) . . ?
C69 Ir6 C70 39.1(2) . . ?
N5 Ir6 C69' 117.8(5) . . ?
N6 Ir6 C69' 145.6(5) . . ?
N5 Ir6 C68' 152.9(6) . . ?
N6 Ir6 C68' 114.5(5) . . ?
C69' Ir6 C68' 39.1(2) . . ?
N5 Ir6 C70' 106.2(5) . . ?
N6 Ir6 C70' 171.5(5) . . ?
C69' Ir6 C70' 39.03(19) . . ?
C68' Ir6 C70' 65.2(3) . . ?
N5 Ir6 C67' 163.1(6) . . ?
N6 Ir6 C67' 109.3(5) . . ?
C69' Ir6 C67' 65.0(3) . . ?
C68' Ir6 C67' 38.68(19) . . ?
C70' Ir6 C67' 64.7(3) . . ?
N5 Ir6 C71' 125.7(5) . . ?
N6 Ir6 C71' 133.0(5) . . ?
C69' Ir6 C71' 65.0(3) . . ?
C68' Ir6 C71' 64.8(3) . . ?
C70' Ir6 C71' 38.60(19) . . ?
C67' Ir6 C71' 38.39(19) . . ?
C97 Ir7 C95 65.8(9) . . ?
C97 Ir7 C99 63.9(8) . . ?
C95 Ir7 C99 39.5(5) . . ?
C97 Ir7 C96 41.0(8) . . ?
C95 Ir7 C96 36.5(9) . . ?
C99 Ir7 C96 63.1(8) . . ?
C97 Ir7 N7 111.7(7) . . ?
C95 Ir7 N7 115.8(7) . . ?
C99 Ir7 N7 155.4(7) . . ?
C96 Ir7 N7 97.1(7) . . ?
C97 Ir7 O11 106.7(7) . . ?
C95 Ir7 O11 156.5(6) . . ?
C99 Ir7 O11 116.9(6) . . ?
C96 Ir7 O11 146.6(8) . . ?
N7 Ir7 O11 87.7(5) . . ?
C97 Ir7 C98 38.9(8) . . ?
C95 Ir7 C98 65.4(8) . . ?
C99 Ir7 C98 37.2(8) . . ?
C96 Ir7 C98 65.4(8) . . ?
N7 Ir7 C98 149.6(7) . . ?
O11 Ir7 C98 94.4(6) . . ?
C97 Ir7 O12 161.3(6) . . ?
C95 Ir7 O12 103.5(7) . . ?
C99 Ir7 O12 97.8(6) . . ?
C96 Ir7 O12 136.4(8) . . ?
N7 Ir7 O12 86.7(5) . . ?
O11 Ir7 O12 76.8(4) . . ?
C98 Ir7 O12 123.3(6) . . ?
C108 Ir8 C106 64.9(7) . . ?
C108 Ir8 O14 97.1(5) . . ?
C106 Ir8 O14 137.3(6) . . ?
C108 Ir8 N9 126.7(6) . . ?
C106 Ir8 N9 137.5(6) . . ?
O14 Ir8 N9 84.8(5) . . ?
C108 Ir8 C105 65.8(7) . . ?
C106 Ir8 C105 40.1(7) . . ?
O14 Ir8 C105 162.6(6) . . ?
N9 Ir8 C105 102.3(6) . . ?
C108 Ir8 C107 40.1(7) . . ?
C106 Ir8 C107 40.1(7) . . ?
O14 Ir8 C107 100.9(7) . . ?
N9 Ir8 C107 165.8(6) . . ?
C105 Ir8 C107 68.8(8) . . ?
C108 Ir8 O13 150.5(6) . . ?
C106 Ir8 O13 99.5(6) . . ?
O14 Ir8 O13 77.2(4) . . ?
N9 Ir8 O13 82.1(5) . . ?
C105 Ir8 O13 119.2(6) . . ?
C107 Ir8 O13 111.8(6) . . ?
C108 Ir8 C109 38.0(7) . . ?
C106 Ir8 C109 65.8(7) . . ?
O14 Ir8 C109 123.7(6) . . ?
N9 Ir8 C109 98.7(6) . . ?
C105 Ir8 C109 40.0(7) . . ?
C107 Ir8 C109 67.3(7) . . ?
O13 Ir8 C109 159.1(6) . . ?
C118 Ir9 C116 64.1(8) . . ?
C118 Ir9 N8 119.1(6) . . ?
C116 Ir9 N8 108.2(7) . . ?
C118 Ir9 C119 39.4(7) . . ?
C116 Ir9 C119 65.4(7) . . ?
N8 Ir9 C119 158.5(6) . . ?
C118 Ir9 C117 38.8(8) . . ?
C116 Ir9 C117 39.0(5) . . ?
N8 Ir9 C117 95.1(7) . . ?
C119 Ir9 C117 66.8(7) . . ?
C118 Ir9 O15 152.6(6) . . ?
C116 Ir9 O15 112.1(6) . . ?
N8 Ir9 O15 88.2(5) . . ?
C119 Ir9 O15 113.3(6) . . ?
C117 Ir9 O15 150.2(7) . . ?
C118 Ir9 C115 64.8(7) . . ?
C116 Ir9 C115 39.0(7) . . ?
N8 Ir9 C115 145.0(6) . . ?
C119 Ir9 C115 38.9(7) . . ?
C117 Ir9 C115 66.2(8) . . ?
O15 Ir9 C115 94.7(6) . . ?
C118 Ir9 O16 101.8(6) . . ?
C116 Ir9 O16 163.6(6) . . ?
N8 Ir9 O16 85.6(5) . . ?
C119 Ir9 O16 98.5(6) . . ?
C117 Ir9 O16 133.6(7) . . ?
O15 Ir9 O16 76.2(4) . . ?
C115 Ir9 O16 128.9(6) . . ?
C125 Ir10 N10 114.0(7) . . ?
C125 Ir10 C126 37.9(8) . . ?
N10 Ir10 C126 95.0(7) . . ?
C125 Ir10 O17 103.9(6) . . ?
N10 Ir10 O17 83.4(5) . . ?
C126 Ir10 O17 136.7(6) . . ?
C125 Ir10 O18 160.9(7) . . ?
N10 Ir10 O18 85.1(4) . . ?
C126 Ir10 O18 145.5(6) . . ?
O17 Ir10 O18 77.7(4) . . ?
C125 Ir10 C127 65.4(8) . . ?
N10 Ir10 C127 110.7(7) . . ?
C126 Ir10 C127 39.5(8) . . ?
O17 Ir10 C127 164.6(7) . . ?
O18 Ir10 C127 108.6(7) . . ?
C125 Ir10 C129 37.6(8) . . ?
N10 Ir10 C129 151.5(6) . . ?
C126 Ir10 C129 63.3(8) . . ?
O17 Ir10 C129 99.6(6) . . ?
O18 Ir10 C129 123.3(6) . . ?
C127 Ir10 C129 65.1(8) . . ?
C125 Ir10 C128 65.6(8) . . ?
N10 Ir10 C128 150.2(6) . . ?
C126 Ir10 C128 66.1(7) . . ?
O17 Ir10 C128 126.3(6) . . ?
O18 Ir10 C128 97.7(6) . . ?
C127 Ir10 C128 40.3(7) . . ?
C129 Ir10 C128 39.1(7) . . ?
N14 Ir11 O19 85.3(6) . . ?
N14 Ir11 C136 153.8(7) . . ?
O19 Ir11 C136 97.7(6) . . ?
N14 Ir11 C135 114.0(6) . . ?
O19 Ir11 C135 102.8(6) . . ?
C136 Ir11 C135 39.9(7) . . ?
N14 Ir11 O20 85.8(5) . . ?
O19 Ir11 O20 76.8(4) . . ?
C136 Ir11 O20 120.3(6) . . ?
C135 Ir11 O20 160.2(6) . . ?
N14 Ir11 C139 94.7(6) . . ?
O19 Ir11 C139 137.2(6) . . ?
C136 Ir11 C139 65.5(7) . . ?
C135 Ir11 C139 38.9(6) . . ?
O20 Ir11 C139 145.9(5) . . ?
N14 Ir11 C138 110.0(6) . . ?
O19 Ir11 C138 163.7(6) . . ?
C136 Ir11 C138 66.0(7) . . ?
C135 Ir11 C138 66.3(7) . . ?
O20 Ir11 C138 109.1(5) . . ?
C139 Ir11 C138 39.1(6) . . ?
N14 Ir11 C137 148.0(7) . . ?
O19 Ir11 C137 126.5(6) . . ?
C136 Ir11 C137 39.5(7) . . ?
C135 Ir11 C137 66.4(7) . . ?
O20 Ir11 C137 97.5(7) . . ?
C139 Ir11 C137 65.2(7) . . ?
C138 Ir11 C137 39.0(7) . . ?
N12 Ir12 N11 77.6(5) . . ?
N12 Ir12 C145 150.2(7) . . ?
N11 Ir12 C145 113.9(6) . . ?
N12 Ir12 C147 129.7(7) . . ?
N11 Ir12 C147 131.5(7) . . ?
C145 Ir12 C147 64.5(8) . . ?
N12 Ir12 C149 117.3(7) . . ?
N11 Ir12 C149 145.4(7) . . ?
C145 Ir12 C149 38.6(7) . . ?
C147 Ir12 C149 65.0(8) . . ?
N12 Ir12 C148 107.2(6) . . ?
N11 Ir12 C148 170.2(7) . . ?
C145 Ir12 C148 66.3(6) . . ?
C147 Ir12 C148 39.0(8) . . ?
C149 Ir12 C148 40.2(7) . . ?
N12 Ir12 C146 167.6(7) . . ?
N11 Ir12 C146 107.6(6) . . ?
C145 Ir12 C146 38.4(8) . . ?
C147 Ir12 C146 38.7(7) . . ?
C149 Ir12 C146 64.9(8) . . ?
C148 Ir12 C146 66.0(6) . . ?
C5 N1 C12 117.5(13) . . ?
C5 N1 Ir1 118.4(10) . . ?
C12 N1 Ir1 123.4(10) . . ?
C6 N2 C7 117.3(13) . . ?
C6 N2 Ir3 116.4(10) . . ?
C7 N2 Ir3 125.3(11) . . ?
C13 N3 C16 116.2(13) . . ?
C13 N3 Ir2 121.1(10) . . ?
C16 N3 Ir2 121.8(10) . . ?
C14 N4 C15 118.1(13) . . ?
C14 N4 Ir4 120.9(10) . . ?
C15 N4 Ir4 119.8(11) . . ?
C13 N5 Ir6 117.7(10) . . ?
C14 N6 Ir6 118.4(11) . . ?
C83 N7 C90 117.0(12) . . ?
C83 N7 Ir7 118.3(10) . . ?
C90 N7 Ir7 124.5(10) . . ?
C84 N8 C85 117.4(14) . . ?
C84 N8 Ir9 116.9(10) . . ?
C85 N8 Ir9 123.9(11) . . ?
C91 N9 C94 119.0(14) . . ?
C91 N9 Ir8 120.5(11) . . ?
C94 N9 Ir8 119.4(10) . . ?
C92 N10 C93 117.4(12) . . ?
C92 N10 Ir10 122.6(10) . . ?
C93 N10 Ir10 117.2(10) . . ?
C91 N11 Ir12 117.6(11) . . ?
C92 N12 Ir12 119.2(11) . . ?
C77 N13 Ir5 167.5(17) . . ?
C155 N14 Ir11 168.8(16) . . ?
C1 O1 Ir1 113.7(10) . . ?
C2 O2 Ir1 113.5(9) . . ?
C2 O3 Ir2 111.3(9) . . ?
C1 O4 Ir2 112.0(9) . . ?
C3 O5 Ir3 114.5(10) . . ?
C4 O6 Ir3 114.8(9) . . ?
C4 O7 Ir4 116.1(11) . . ?
C3 O8 Ir4 114.7(10) . . ?
C5 O9 Ir5 114.1(9) . . ?
C6 O10 Ir5 112.5(9) . . ?
C79 O11 Ir7 112.7(10) . . ?
C80 O12 Ir7 112.8(10) . . ?
C80 O13 Ir8 113.5(10) . . ?
C79 O14 Ir8 113.6(9) . . ?
C81 O15 Ir9 114.6(10) . . ?
C82 O16 Ir9 114.7(10) . . ?
C82 O17 Ir10 113.8(10) . . ?
C81 O18 Ir10 113.9(9) . . ?
C83 O19 Ir11 115.3(9) . . ?
C84 O20 Ir11 115.7(9) . . ?
O21 S1 O22 114.6(13) . . ?
O21 S1 O23 115.5(13) . . ?
O22 S1 O23 115.7(13) . . ?
O21 S1 C157 101.2(12) . . ?
O22 S1 C157 104.6(14) . . ?
O23 S1 C157 102.4(13) . . ?
O26 S2 O24 111.8(14) . . ?
O26 S2 O25 115.1(13) . . ?
O24 S2 O25 117.6(14) . . ?
O26 S2 C158 101.7(15) . . ?
O24 S2 C158 103.8(14) . . ?
O25 S2 C158 104.4(14) . . ?
O29 S3 O28 114.9(14) . . ?
O29 S3 O27 114.2(14) . . ?
O28 S3 O27 120.9(13) . . ?
O29 S3 C159 106.7(15) . . ?
O28 S3 C159 98.8(14) . . ?
O27 S3 C159 96.8(12) . . ?
O31 S4 O32 119.6(16) . . ?
O31 S4 O30 102.8(17) . . ?
O32 S4 O30 115.7(14) . . ?
O31 S4 C160 108.3(14) . . ?
O32 S4 C160 103.7(15) . . ?
O30 S4 C160 105.9(15) . . ?
O34 S5 O33 117.7(13) . . ?
O34 S5 O35 119.3(15) . . ?
O33 S5 O35 114.7(13) . . ?
O34 S5 C161 97.1(13) . . ?
O33 S5 C161 104.0(12) . . ?
O35 S5 C161 98.0(16) . . ?
O37 S6 O38 121.0(19) . . ?
O37 S6 O36 110.8(19) . . ?
O38 S6 O36 103(2) . . ?
O37 S6 C162 108.2(16) . . ?
O38 S6 C162 104.8(18) . . ?
O36 S6 C162 107.8(17) . . ?
O41 S7 O39 113.1(15) . . ?
O41 S7 O40 118.3(17) . . ?
O39 S7 O40 118.0(16) . . ?
O41 S7 C163 103.9(15) . . ?
O39 S7 C163 108.7(12) . . ?
O40 S7 C163 90.5(17) . . ?
O44 S8 O43 113.0(19) . . ?
O44 S8 O42 115(2) . . ?
O43 S8 O42 112.7(16) . . ?
O44 S8 C164 111(2) . . ?
O43 S8 C164 103.5(15) . . ?
O42 S8 C164 100.7(17) . . ?
O1 C1 O4 122.3(14) . . ?
O1 C1 C2 120.0(13) . . ?
O4 C1 C2 117.6(13) . . ?
O3 C2 O2 123.3(14) . . ?
O3 C2 C1 119.9(13) . . ?
O2 C2 C1 116.7(13) . . ?
O8 C3 O5 126.2(15) . . ?
O8 C3 C4 116.6(14) . . ?
O5 C3 C4 117.2(14) . . ?
O7 C4 O6 127.3(14) . . ?
O7 C4 C3 115.2(14) . . ?
O6 C4 C3 117.3(13) . . ?
N1 C5 O9 121.0(13) . . ?
N1 C5 C6 123.3(13) . . ?
O9 C5 C6 115.6(12) . . ?
O10 C6 N2 121.2(13) . . ?
O10 C6 C5 119.1(14) . . ?
N2 C6 C5 119.6(13) . . ?
C12 C7 C8 119.5(15) . . ?
C12 C7 N2 121.5(15) . . ?
C8 C7 N2 118.8(15) . . ?
C9 C8 C7 120.5(16) . . ?
C10 C9 C8 119.9(16) . . ?
C9 C10 C11 121.7(17) . . ?
C10 C11 C12 120.2(16) . . ?
C11 C12 C7 117.6(14) . . ?
C11 C12 N1 121.8(14) . . ?
C7 C12 N1 120.5(14) . . ?
N3 C13 N5 126.6(13) . . ?
N3 C13 C14 120.9(14) . . ?
N5 C13 C14 112.5(14) . . ?
N6 C14 N4 127.6(15) . . ?
N6 C14 C13 113.2(15) . . ?
N4 C14 C13 118.0(14) . . ?
C16 C15 N4 121.0(15) . . ?
C15 C16 N3 125.4(15) . . ?
C21 C17 C18 109(2) . . ?
C21 C17 C22 127(2) . . ?
C18 C17 C22 124(2) . . ?
C21 C17 Ir1 72.4(12) . . ?
C18 C17 Ir1 72.1(11) . . ?
C22 C17 Ir1 128.6(15) . . ?
C19 C18 C17 108.0(17) . . ?
C19 C18 C23 127.6(19) . . ?
C17 C18 C23 124(2) . . ?
C19 C18 Ir1 71.2(10) . . ?
C17 C18 Ir1 68.3(10) . . ?
C23 C18 Ir1 123.6(13) . . ?
C20 C19 C18 107.3(17) . . ?
C20 C19 C24 124.9(17) . . ?
C18 C19 C24 127.7(17) . . ?
C20 C19 Ir1 66.9(11) . . ?
C18 C19 Ir1 70.4(10) . . ?
C24 C19 Ir1 126.1(13) . . ?
C19 C20 C21 107.3(17) . . ?
C19 C20 C25 124.5(17) . . ?
C21 C20 C25 126.2(17) . . ?
C19 C20 Ir1 74.6(12) . . ?
C21 C20 Ir1 71.6(10) . . ?
C25 C20 Ir1 131.9(14) . . ?
C17 C21 C20 108.1(17) . . ?
C17 C21 C26 131(2) . . ?
C20 C21 C26 120.4(19) . . ?
C17 C21 Ir1 70.5(11) . . ?
C20 C21 Ir1 67.3(10) . . ?
C26 C21 Ir1 124.3(14) . . ?
C31 C27 C28 109.3(16) . . ?
C31 C27 C32 130(2) . . ?
C28 C27 C32 121(2) . . ?
C31 C27 Ir2 70.3(11) . . ?
C28 C27 Ir2 69.3(10) . . ?
C32 C27 Ir2 125.2(15) . . ?
C27 C28 C29 108.8(18) . . ?
C27 C28 C33 128(2) . . ?
C29 C28 C33 123(2) . . ?
C27 C28 Ir2 71.4(11) . . ?
C29 C28 Ir2 73.2(10) . . ?
C33 C28 Ir2 125.9(15) . . ?
C30 C29 C28 104.8(16) . . ?
C30 C29 C34 123(2) . . ?
C28 C29 C34 133(2) . . ?
C30 C29 Ir2 69.3(10) . . ?
C28 C29 Ir2 67.5(10) . . ?
C34 C29 Ir2 126.3(16) . . ?
C29 C30 C31 111.7(16) . . ?
C29 C30 C35 119(2) . . ?
C31 C30 C35 129(2) . . ?
C29 C30 Ir2 72.5(10) . . ?
C31 C30 Ir2 69.7(10) . . ?
C35 C30 Ir2 119.5(14) . . ?
C27 C31 C30 105.2(17) . . ?
C27 C31 C36 123(2) . . ?
C30 C31 C36 131(2) . . ?
C27 C31 Ir2 70.9(11) . . ?
C30 C31 Ir2 70.8(10) . . ?
C36 C31 Ir2 126.5(16) . . ?
C38 C37 C41 108.2(18) . . ?
C38 C37 C42 122.3(19) . . ?
C41 C37 C42 129(2) . . ?
C38 C37 Ir3 70.7(11) . . ?
C41 C37 Ir3 70.9(11) . . ?
C42 C37 Ir3 131.6(14) . . ?
C37 C38 C39 108.4(19) . . ?
C37 C38 C43 124.4(19) . . ?
C39 C38 C43 127(2) . . ?
C37 C38 Ir3 70.2(10) . . ?
C39 C38 Ir3 72.2(10) . . ?
C43 C38 Ir3 125.9(16) . . ?
C40 C39 C38 105(2) . . ?
C40 C39 C44 129(2) . . ?
C38 C39 C44 125(2) . . ?
C40 C39 Ir3 68.1(11) . . ?
C38 C39 Ir3 68.6(10) . . ?
C44 C39 Ir3 123.6(17) . . ?
C41 C40 C39 111(2) . . ?
C41 C40 C45 127(2) . . ?
C39 C40 C45 122(2) . . ?
C41 C40 Ir3 71.7(11) . . ?
C39 C40 Ir3 73.1(12) . . ?
C45 C40 Ir3 125.6(13) . . ?
C40 C41 C37 107.0(19) . . ?
C40 C41 C46 126(2) . . ?
C37 C41 C46 127(2) . . ?
C40 C41 Ir3 69.7(11) . . ?
C37 C41 Ir3 69.9(11) . . ?
C46 C41 Ir3 126.0(14) . . ?
C48 C47 C51 107.6(16) . . ?
C48 C47 C52 124(2) . . ?
C51 C47 C52 128(2) . . ?
C48 C47 Ir4 70.6(10) . . ?
C51 C47 Ir4 69.7(10) . . ?
C52 C47 Ir4 126.2(15) . . ?
C47 C48 C49 108.6(15) . . ?
C47 C48 C53 128.2(19) . . ?
C49 C48 C53 123.2(18) . . ?
C47 C48 Ir4 70.6(10) . . ?
C49 C48 Ir4 70.8(10) . . ?
C53 C48 Ir4 125.7(16) . . ?
C48 C49 C50 106.5(15) . . ?
C48 C49 C54 127.0(15) . . ?
C50 C49 C54 126.5(17) . . ?
C48 C49 Ir4 70.4(10) . . ?
C50 C49 Ir4 69.0(9) . . ?
C54 C49 Ir4 126.7(14) . . ?
C51 C50 C49 112.2(17) . . ?
C51 C50 C55 124.2(17) . . ?
C49 C50 C55 123.5(17) . . ?
C51 C50 Ir4 72.6(11) . . ?
C49 C50 Ir4 71.5(10) . . ?
C55 C50 Ir4 121.6(14) . . ?
C50 C51 C56 133(2) . . ?
C50 C51 C47 105.0(16) . . ?
C56 C51 C47 121.6(19) . . ?
C50 C51 Ir4 69.8(11) . . ?
C56 C51 Ir4 126.8(14) . . ?
C47 C51 Ir4 69.2(10) . . ?
C58 C57 C61 109.8(17) . . ?
C58 C57 C62 126(2) . . ?
C61 C57 C62 124(2) . . ?
C58 C57 Ir5 72.0(12) . . ?
C61 C57 Ir5 69.7(10) . . ?
C62 C57 Ir5 122.3(15) . . ?
C57 C58 C59 107.4(19) . . ?
C57 C58 C63 127(2) . . ?
C59 C58 C63 125(2) . . ?
C57 C58 Ir5 70.5(12) . . ?
C59 C58 Ir5 70.1(10) . . ?
C63 C58 Ir5 124.5(16) . . ?
C60 C59 C58 108.4(19) . . ?
C60 C59 C64 125(2) . . ?
C58 C59 C64 126(2) . . ?
C60 C59 Ir5 69.1(11) . . ?
C58 C59 Ir5 70.6(11) . . ?
C64 C59 Ir5 123.8(15) . . ?
C59 C60 C61 109.6(19) . . ?
C59 C60 C65 126(2) . . ?
C61 C60 C65 124(3) . . ?
C59 C60 Ir5 73.4(12) . . ?
C61 C60 Ir5 70.9(11) . . ?
C65 C60 Ir5 130.1(16) . . ?
C57 C61 C60 104.6(18) . . ?
C57 C61 C66 126(2) . . ?
C60 C61 C66 129(2) . . ?
C57 C61 Ir5 70.7(12) . . ?
C60 C61 Ir5 68.8(11) . . ?
C66 C61 Ir5 122.7(14) . . ?
C71 C67 C68 108.0 . . ?
C71 C67 C72 126.0 . . ?
C68 C67 C72 126.0 . . ?
C71 C67 Ir6 70.9(4) . . ?
C68 C67 Ir6 70.5(4) . . ?
C72 C67 Ir6 124.2(4) . . ?
C69 C68 C67 108.0 . . ?
C69 C68 C73 126.0 . . ?
C67 C68 C73 126.0 . . ?
C69 C68 Ir6 71.3(4) . . ?
C67 C68 Ir6 69.7(4) . . ?
C73 C68 Ir6 124.6(3) . . ?
C68 C69 C70 108.0 . . ?
C68 C69 C74 126.0 . . ?
C70 C69 C74 126.0 . . ?
C68 C69 Ir6 69.2(4) . . ?
C70 C69 Ir6 70.7(4) . . ?
C74 C69 Ir6 125.7(3) . . ?
C71 C70 C69 108.0 . . ?
C71 C70 C75 126.0 . . ?
C69 C70 C75 126.0 . . ?
C71 C70 Ir6 69.4(4) . . ?
C69 C70 Ir6 70.2(4) . . ?
C75 C70 Ir6 125.9(3) . . ?
C70 C71 C67 108.0 . . ?
C70 C71 C76 126.0 . . ?
C67 C71 C76 126.0 . . ?
C70 C71 Ir6 71.3(4) . . ?
C67 C71 Ir6 69.3(4) . . ?
C76 C71 Ir6 125.0(4) . . ?
C68' C67' C71' 108.0 . . ?
C68' C67' C72' 126.0 . . ?
C71' C67' C72' 126.0 . . ?
C68' C67' Ir6 69.6(4) . . ?
C71' C67' Ir6 70.9(4) . . ?
C72' C67' Ir6 125.1(3) . . ?
C67' C68' C69' 108.0 . . ?
C67' C68' C73' 126.0 . . ?
C69' C68' C73' 126.0 . . ?
C67' C68' Ir6 71.7(4) . . ?
C69' C68' Ir6 69.9(4) . . ?
C73' C68' Ir6 124.0(3) . . ?
C68' C69' C70' 108.0 . . ?
C68' C69' C74' 126.0 . . ?
C70' C69' C74' 126.0 . . ?
C68' C69' Ir6 71.0(4) . . ?
C70' C69' Ir6 71.2(4) . . ?
C74' C69' Ir6 123.4(3) . . ?
C71' C70' C69' 108.0 . . ?
C71' C70' C75' 126.0 . . ?
C69' C70' C75' 126.0 . . ?
C71' C70' Ir6 71.7(4) . . ?
C69' C70' Ir6 69.7(4) . . ?
C75' C70' Ir6 124.2(3) . . ?
C67' C71' C70' 108.0 . . ?
C67' C71' C76' 126.0 . . ?
C70' C71' C76' 126.0 . . ?
C67' C71' Ir6 70.7(4) . . ?
C70' C71' Ir6 69.7(4) . . ?
C76' C71' Ir6 125.2(3) . . ?
N13 C77 C78 170(3) . . ?
O11 C79 O14 122.8(14) . . ?
O11 C79 C80 119.4(14) . . ?
O14 C79 C80 117.8(13) . . ?
O12 C80 O13 124.3(15) . . ?
O12 C80 C79 118.3(14) . . ?
O13 C80 C79 117.3(14) . . ?
O15 C81 O18 125.5(13) . . ?
O15 C81 C82 118.5(13) . . ?
O18 C81 C82 115.8(12) . . ?
O17 C82 O16 126.1(14) . . ?
O17 C82 C81 118.2(13) . . ?
O16 C82 C81 115.6(13) . . ?
N7 C83 O19 122.2(13) . . ?
N7 C83 C84 120.9(13) . . ?
O19 C83 C84 116.3(13) . . ?
O20 C84 N8 122.6(14) . . ?
O20 C84 C83 115.4(13) . . ?
N8 C84 C83 121.8(14) . . ?
C86 C85 C90 120.3(16) . . ?
C86 C85 N8 120.7(16) . . ?
C90 C85 N8 118.9(16) . . ?
C87 C86 C85 117.7(18) . . ?
C86 C87 C88 126(2) . . ?
C89 C88 C87 116.2(19) . . ?
C88 C89 C90 123.4(18) . . ?
C85 C90 N7 123.2(15) . . ?
C85 C90 C89 115.5(16) . . ?
N7 C90 C89 121.0(14) . . ?
N9 C91 N11 126.9(15) . . ?
N9 C91 C92 119.2(14) . . ?
N11 C91 C92 113.9(14) . . ?
N10 C92 N12 126.2(14) . . ?
N10 C92 C91 122.0(13) . . ?
N12 C92 C91 111.6(13) . . ?
C94 C93 N10 119.7(14) . . ?
C93 C94 N9 122.8(15) . . ?
C96 C95 C99 107.3(18) . . ?
C96 C95 C100 124(2) . . ?
C99 C95 C100 129(3) . . ?
C96 C95 Ir7 72.9(13) . . ?
C99 C95 Ir7 70.4(11) . . ?
C100 C95 Ir7 124.8(18) . . ?
C95 C96 C101 132(3) . . ?
C95 C96 C97 108.5(17) . . ?
C101 C96 C97 119(2) . . ?
C95 C96 Ir7 70.6(13) . . ?
C101 C96 Ir7 120(2) . . ?
C97 C96 Ir7 68.1(11) . . ?
C98 C97 C96 106.0(18) . . ?
C98 C97 C102 127(2) . . ?
C96 C97 C102 126(2) . . ?
C98 C97 Ir7 72.6(11) . . ?
C96 C97 Ir7 70.9(12) . . ?
C102 C97 Ir7 129.6(16) . . ?
C99 C98 C97 106.7(18) . . ?
C99 C98 C103 133(2) . . ?
C97 C98 C103 120(2) . . ?
C99 C98 Ir7 69.8(11) . . ?
C97 C98 Ir7 68.4(11) . . ?
C103 C98 Ir7 123.9(14) . . ?
C98 C99 C95 111.2(18) . . ?
C98 C99 C104 124(2) . . ?
C95 C99 C104 125(2) . . ?
C98 C99 Ir7 73.0(12) . . ?
C95 C99 Ir7 70.1(11) . . ?
C104 C99 Ir7 126.5(19) . . ?
C106 C105 C110 128.2(17) . . ?
C106 C105 C109 105.8(16) . . ?
C110 C105 C109 125.6(19) . . ?
C106 C105 Ir8 69.4(9) . . ?
C110 C105 Ir8 128.4(14) . . ?
C109 C105 Ir8 72.1(10) . . ?
C105 C106 C107 111.6(15) . . ?
C105 C106 C111 121.2(18) . . ?
C107 C106 C111 127.1(19) . . ?
C105 C106 Ir8 70.5(9) . . ?
C107 C106 Ir8 70.7(9) . . ?
C111 C106 Ir8 125.6(14) . . ?
C108 C107 C106 102.1(16) . . ?
C108 C107 C112 130(2) . . ?
C106 C107 C112 127(2) . . ?
C108 C107 Ir8 68.7(9) . . ?
C106 C107 Ir8 69.2(9) . . ?
C112 C107 Ir8 127.4(16) . . ?
C109 C108 C107 114.2(17) . . ?
C109 C108 C113 124(2) . . ?
C107 C108 C113 122(2) . . ?
C109 C108 Ir8 74.3(10) . . ?
C107 C108 Ir8 71.2(9) . . ?
C113 C108 Ir8 121.9(13) . . ?
C108 C109 C114 130(2) . . ?
C108 C109 C105 106.0(17) . . ?
C114 C109 C105 124(2) . . ?
C108 C109 Ir8 67.7(10) . . ?
C114 C109 Ir8 127.7(15) . . ?
C105 C109 Ir8 67.8(10) . . ?
C116 C115 C119 106.9(16) . . ?
C116 C115 C120 125.7(18) . . ?
C119 C115 C120 127.2(18) . . ?
C116 C115 Ir9 68.9(9) . . ?
C119 C115 Ir9 69.8(9) . . ?
C120 C115 Ir9 123.4(13) . . ?
C117 C116 C115 111.2(19) . . ?
C117 C116 C121 124(2) . . ?
C115 C116 C121 124(2) . . ?
C117 C116 Ir9 72.0(12) . . ?
C115 C116 Ir9 72.1(10) . . ?
C121 C116 Ir9 129.5(14) . . ?
C118 C117 C116 103.7(19) . . ?
C118 C117 C122 129(2) . . ?
C116 C117 C122 127(2) . . ?
C118 C117 Ir9 68.2(12) . . ?
C116 C117 Ir9 69.0(11) . . ?
C122 C117 Ir9 127.2(13) . . ?
C117 C118 C119 112.5(18) . . ?
C117 C118 C123 127.1(17) . . ?
C119 C118 C123 120.4(17) . . ?
C117 C118 Ir9 73.0(11) . . ?
C119 C118 Ir9 72.1(10) . . ?
C123 C118 Ir9 123.2(13) . . ?
C118 C119 C115 105.6(16) . . ?
C118 C119 C124 130.3(19) . . ?
C115 C119 C124 124.0(18) . . ?
C118 C119 Ir9 68.5(10) . . ?
C115 C119 Ir9 71.2(9) . . ?
C124 C119 Ir9 127.4(14) . . ?
C126 C125 C129 110.5(19) . . ?
C126 C125 C130 126(2) . . ?
C129 C125 C130 124(2) . . ?
C126 C125 Ir10 72.7(12) . . ?
C129 C125 Ir10 74.3(13) . . ?
C130 C125 Ir10 124.5(16) . . ?
C125 C126 C127 109.0(18) . . ?
C125 C126 C131 128(2) . . ?
C127 C126 C131 123.2(19) . . ?
C125 C126 Ir10 69.4(12) . . ?
C127 C126 Ir10 71.5(10) . . ?
C131 C126 Ir10 123.3(16) . . ?
C126 C127 C132 129.0(19) . . ?
C126 C127 C128 105.8(18) . . ?
C132 C127 C128 125.0(19) . . ?
C126 C127 Ir10 69.0(10) . . ?
C132 C127 Ir10 129.5(17) . . ?
C128 C127 Ir10 70.1(10) . . ?
C129 C128 C127 104.7(16) . . ?
C129 C128 C133 134.9(19) . . ?
C127 C128 C133 120.3(19) . . ?
C129 C128 Ir10 70.4(10) . . ?
C127 C128 Ir10 69.7(10) . . ?
C133 C128 Ir10 124.8(15) . . ?
C125 C129 C128 109.6(18) . . ?
C125 C129 C134 126(2) . . ?
C128 C129 C134 125(2) . . ?
C125 C129 Ir10 68.1(12) . . ?
C128 C129 Ir10 70.6(10) . . ?
C134 C129 Ir10 125.4(14) . . ?
C139 C135 C136 106.6(15) . . ?
C139 C135 C140 128.0(17) . . ?
C136 C135 C140 125.4(17) . . ?
C139 C135 Ir11 71.3(9) . . ?
C136 C135 Ir11 69.0(9) . . ?
C140 C135 Ir11 124.9(14) . . ?
C135 C136 C137 109.2(17) . . ?
C135 C136 C141 123.4(18) . . ?
C137 C136 C141 127.4(19) . . ?
C135 C136 Ir11 71.1(10) . . ?
C137 C136 Ir11 72.6(10) . . ?
C141 C136 Ir11 124.1(13) . . ?
C138 C137 C136 107.1(18) . . ?
C138 C137 C142 126.8(18) . . ?
C136 C137 C142 125.9(18) . . ?
C138 C137 Ir11 70.2(11) . . ?
C136 C137 Ir11 67.9(11) . . ?
C142 C137 Ir11 123.0(14) . . ?
C139 C138 C137 107.4(16) . . ?
C139 C138 C143 128.0(18) . . ?
C137 C138 C143 124.6(19) . . ?
C139 C138 Ir11 70.1(9) . . ?
C137 C138 Ir11 70.8(11) . . ?
C143 C138 Ir11 125.7(13) . . ?
C135 C139 C138 109.7(15) . . ?
C135 C139 C144 125.8(17) . . ?
C138 C139 C144 124.5(17) . . ?
C135 C139 Ir11 69.8(9) . . ?
C138 C139 Ir11 70.8(10) . . ?
C144 C139 Ir11 126.1(13) . . ?
C149 C145 C146 110.0(16) . . ?
C149 C145 C150 126(2) . . ?
C146 C145 C150 124.1(18) . . ?
C149 C145 Ir12 71.3(10) . . ?
C146 C145 Ir12 72.5(11) . . ?
C150 C145 Ir12 124.4(13) . . ?
C145 C146 C151 129.4(19) . . ?
C145 C146 C147 106.5(17) . . ?
C151 C146 C147 124(2) . . ?
C145 C146 Ir12 69.1(11) . . ?
C151 C146 Ir12 122.5(14) . . ?
C147 C146 Ir12 69.5(11) . . ?
C146 C147 C148 110.8(19) . . ?
C146 C147 C152 129(2) . . ?
C148 C147 C152 120.0(18) . . ?
C146 C147 Ir12 71.8(11) . . ?
C148 C147 Ir12 70.9(10) . . ?
C152 C147 Ir12 122.6(13) . . ?
C147 C148 C149 104.6(16) . . ?
C147 C148 C153 130(2) . . ?
C149 C148 C153 125(2) . . ?
C147 C148 Ir12 70.1(9) . . ?
C149 C148 Ir12 69.6(9) . . ?
C153 C148 Ir12 124.3(13) . . ?
C145 C149 C148 108.1(18) . . ?
C145 C149 C154 126(2) . . ?
C148 C149 C154 125(2) . . ?
C145 C149 Ir12 70.0(11) . . ?
C148 C149 Ir12 70.2(10) . . ?
C154 C149 Ir12 122.4(13) . . ?
N14 C155 C156 172(2) . . ?
F3 C157 F2 106(2) . . ?
F3 C157 F1 104(2) . . ?
F2 C157 F1 107(2) . . ?
F3 C157 S1 117(2) . . ?
F2 C157 S1 112.2(19) . . ?
F1 C157 S1 110(2) . . ?
F6 C158 F5 105(2) . . ?
F6 C158 F4 103(3) . . ?
F5 C158 F4 100(2) . . ?
F6 C158 S2 117(2) . . ?
F5 C158 S2 117(2) . . ?
F4 C158 S2 113(2) . . ?
F9 C159 F8 107(3) . . ?
F9 C159 F7 106(2) . . ?
F8 C159 F7 111(3) . . ?
F9 C159 S3 111(2) . . ?
F8 C159 S3 114(2) . . ?
F7 C159 S3 106.6(19) . . ?
F12 C160 F10 100(3) . . ?
F12 C160 F11 110(3) . . ?
F10 C160 F11 98(2) . . ?
F12 C160 S4 117(3) . . ?
F10 C160 S4 116(2) . . ?
F11 C160 S4 114(2) . . ?
F15 C161 F13 113(2) . . ?
F15 C161 F14 98(2) . . ?
F13 C161 F14 107(2) . . ?
F15 C161 S5 116(2) . . ?
F13 C161 S5 111.7(19) . . ?
F14 C161 S5 109.8(18) . . ?
F17 C162 F18 122(3) . . ?
F17 C162 F16 107(3) . . ?
F18 C162 F16 123(3) . . ?
F17 C162 S6 97(2) . . ?
F18 C162 S6 101(2) . . ?
F16 C162 S6 99(2) . . ?
F20 C163 F21 110.0(17) . . ?
F20 C163 F19 110(2) . . ?
F21 C163 F19 107(2) . . ?
F20 C163 S7 113.7(18) . . ?
F21 C163 S7 112.7(15) . . ?
F19 C163 S7 103.2(15) . . ?
F22 C164 F23 109(2) . . ?
F22 C164 F24 104(2) . . ?
F23 C164 F24 101(2) . . ?
F22 C164 S8 106(2) . . ?
F23 C164 S8 117(2) . . ?
F24 C164 S8 119(2) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C1 O4 176.2(10) . . . . ?
Ir1 O1 C1 C2 0.5(16) . . . . ?
Ir2 O4 C1 O1 -176.7(11) . . . . ?
Ir2 O4 C1 C2 -1.0(15) . . . . ?
Ir2 O3 C2 O2 175.1(11) . . . . ?
Ir2 O3 C2 C1 -9.2(16) . . . . ?
Ir1 O2 C2 O3 176.4(11) . . . . ?
Ir1 O2 C2 C1 0.6(15) . . . . ?
O1 C1 C2 O3 -176.8(13) . . . . ?
O4 C1 C2 O3 7(2) . . . . ?
O1 C1 C2 O2 -1(2) . . . . ?
O4 C1 C2 O2 -176.7(12) . . . . ?
Ir4 O8 C3 O5 174.5(12) . . . . ?
Ir4 O8 C3 C4 -7.8(16) . . . . ?
Ir3 O5 C3 O8 -178.4(12) . . . . ?
Ir3 O5 C3 C4 3.9(16) . . . . ?
Ir4 O7 C4 O6 -174.0(13) . . . . ?
Ir4 O7 C4 C3 1.1(17) . . . . ?
Ir3 O6 C4 O7 173.7(13) . . . . ?
Ir3 O6 C4 C3 -1.4(17) . . . . ?
O8 C3 C4 O7 5(2) . . . . ?
O5 C3 C4 O7 -177.4(14) . . . . ?
O8 C3 C4 O6 -179.7(14) . . . . ?
O5 C3 C4 O6 -2(2) . . . . ?
C12 N1 C5 O9 -173.9(13) . . . . ?
Ir1 N1 C5 O9 -2.5(19) . . . . ?
C12 N1 C5 C6 2(2) . . . . ?
Ir1 N1 C5 C6 173.3(11) . . . . ?
Ir5 O9 C5 N1 -179.0(11) . . . . ?
Ir5 O9 C5 C6 4.9(16) . . . . ?
Ir5 O10 C6 N2 177.4(11) . . . . ?
Ir5 O10 C6 C5 -6.2(17) . . . . ?
C7 N2 C6 O10 172.1(14) . . . . ?
Ir3 N2 C6 O10 2.9(19) . . . . ?
C7 N2 C6 C5 -4(2) . . . . ?
Ir3 N2 C6 C5 -173.5(10) . . . . ?
N1 C5 C6 O10 -175.0(14) . . . . ?
O9 C5 C6 O10 1(2) . . . . ?
N1 C5 C6 N2 1(2) . . . . ?
O9 C5 C6 N2 177.5(13) . . . . ?
C6 N2 C7 C12 4(2) . . . . ?
Ir3 N2 C7 C12 172.0(11) . . . . ?
C6 N2 C7 C8 -179.9(15) . . . . ?
Ir3 N2 C7 C8 -12(2) . . . . ?
C12 C7 C8 C9 -7(3) . . . . ?
N2 C7 C8 C9 177.0(16) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C8 C9 C10 C11 5(3) . . . . ?
C9 C10 C11 C12 -5(3) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C10 C11 C12 N1 -177.6(15) . . . . ?
C8 C7 C12 C11 6(2) . . . . ?
N2 C7 C12 C11 -177.8(15) . . . . ?
C8 C7 C12 N1 -176.7(15) . . . . ?
N2 C7 C12 N1 -1(2) . . . . ?
C5 N1 C12 C11 174.7(15) . . . . ?
Ir1 N1 C12 C11 4(2) . . . . ?
C5 N1 C12 C7 -2(2) . . . . ?
Ir1 N1 C12 C7 -173.3(11) . . . . ?
C16 N3 C13 N5 180.0(17) . . . . ?
Ir2 N3 C13 N5 -11(2) . . . . ?
C16 N3 C13 C14 -1(2) . . . . ?
Ir2 N3 C13 C14 168.8(12) . . . . ?
Ir6 N5 C13 N3 174.9(13) . . . . ?
Ir6 N5 C13 C14 -4.6(19) . . . . ?
Ir6 N6 C14 N4 -172.6(15) . . . . ?
Ir6 N6 C14 C13 -5(2) . . . . ?
C15 N4 C14 N6 172.6(18) . . . . ?
Ir4 N4 C14 N6 5(3) . . . . ?
C15 N4 C14 C13 6(2) . . . . ?
Ir4 N4 C14 C13 -161.6(11) . . . . ?
N3 C13 C14 N6 -173.3(16) . . . . ?
N5 C13 C14 N6 6(2) . . . . ?
N3 C13 C14 N4 -5(3) . . . . ?
N5 C13 C14 N4 175.0(16) . . . . ?
C14 N4 C15 C16 -2(2) . . . . ?
Ir4 N4 C15 C16 165.3(13) . . . . ?
N4 C15 C16 N3 -3(3) . . . . ?
C13 N3 C16 C15 5(3) . . . . ?
Ir2 N3 C16 C15 -164.8(14) . . . . ?
C21 C17 C18 C19 -3(2) . . . . ?
C22 C17 C18 C19 -174.6(18) . . . . ?
Ir1 C17 C18 C19 60.4(13) . . . . ?
C21 C17 C18 C23 179.7(18) . . . . ?
C22 C17 C18 C23 8(3) . . . . ?
Ir1 C17 C18 C23 -116.7(18) . . . . ?
C21 C17 C18 Ir1 -63.6(14) . . . . ?
C22 C17 C18 Ir1 125(2) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C23 C18 C19 C20 175.2(18) . . . . ?
Ir1 C18 C19 C20 56.8(13) . . . . ?
C17 C18 C19 C24 -179.6(18) . . . . ?
C23 C18 C19 C24 -3(3) . . . . ?
Ir1 C18 C19 C24 -121(2) . . . . ?
C17 C18 C19 Ir1 -58.6(12) . . . . ?
C23 C18 C19 Ir1 118.4(19) . . . . ?
C18 C19 C20 C21 6(2) . . . . ?
C24 C19 C20 C21 -176.4(17) . . . . ?
Ir1 C19 C20 C21 64.6(13) . . . . ?
C18 C19 C20 C25 170.4(17) . . . . ?
C24 C19 C20 C25 -12(3) . . . . ?
Ir1 C19 C20 C25 -130.6(19) . . . . ?
C18 C19 C20 Ir1 -59.0(13) . . . . ?
C24 C19 C20 Ir1 118.9(18) . . . . ?
C18 C17 C21 C20 7(2) . . . . ?
C22 C17 C21 C20 177.8(19) . . . . ?
Ir1 C17 C21 C20 -56.8(13) . . . . ?
C18 C17 C21 C26 -178(2) . . . . ?
C22 C17 C21 C26 -6(4) . . . . ?
Ir1 C17 C21 C26 119(2) . . . . ?
C18 C17 C21 Ir1 63.5(13) . . . . ?
C22 C17 C21 Ir1 -125(2) . . . . ?
C19 C20 C21 C17 -8(2) . . . . ?
C25 C20 C21 C17 -172.2(18) . . . . ?
Ir1 C20 C21 C17 58.8(13) . . . . ?
C19 C20 C21 C26 175.8(18) . . . . ?
C25 C20 C21 C26 11(3) . . . . ?
Ir1 C20 C21 C26 -117.6(18) . . . . ?
C19 C20 C21 Ir1 -66.6(13) . . . . ?
C25 C20 C21 Ir1 128.9(19) . . . . ?
C31 C27 C28 C29 5(2) . . . . ?
C32 C27 C28 C29 -176.4(18) . . . . ?
Ir2 C27 C28 C29 64.1(13) . . . . ?
C31 C27 C28 C33 179(2) . . . . ?
C32 C27 C28 C33 -2(3) . . . . ?
Ir2 C27 C28 C33 -121(2) . . . . ?
C31 C27 C28 Ir2 -59.1(13) . . . . ?
C32 C27 C28 Ir2 119.4(18) . . . . ?
C27 C28 C29 C30 -3(2) . . . . ?
C33 C28 C29 C30 -178.0(19) . . . . ?
Ir2 C28 C29 C30 59.7(12) . . . . ?
C27 C28 C29 C34 178(2) . . . . ?
C33 C28 C29 C34 3(4) . . . . ?
Ir2 C28 C29 C34 -119(2) . . . . ?
C27 C28 C29 Ir2 -63.0(13) . . . . ?
C33 C28 C29 Ir2 122(2) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C34 C29 C30 C31 180(2) . . . . ?
Ir2 C29 C30 C31 58.9(13) . . . . ?
C28 C29 C30 C35 -172.9(17) . . . . ?
C34 C29 C30 C35 6(3) . . . . ?
Ir2 C29 C30 C35 -114.5(18) . . . . ?
C28 C29 C30 Ir2 -58.4(12) . . . . ?
C34 C29 C30 Ir2 121(2) . . . . ?
C28 C27 C31 C30 -5(2) . . . . ?
C32 C27 C31 C30 177(2) . . . . ?
Ir2 C27 C31 C30 -63.0(12) . . . . ?
C28 C27 C31 C36 -180(2) . . . . ?
C32 C27 C31 C36 2(3) . . . . ?
Ir2 C27 C31 C36 122(2) . . . . ?
C28 C27 C31 Ir2 58.4(13) . . . . ?
C32 C27 C31 Ir2 -120(2) . . . . ?
C29 C30 C31 C27 3(2) . . . . ?
C35 C30 C31 C27 175.1(19) . . . . ?
Ir2 C30 C31 C27 63.0(12) . . . . ?
C29 C30 C31 C36 177(2) . . . . ?
C35 C30 C31 C36 -10(4) . . . . ?
Ir2 C30 C31 C36 -122(2) . . . . ?
C29 C30 C31 Ir2 -60.5(13) . . . . ?
C35 C30 C31 Ir2 112(2) . . . . ?
C41 C37 C38 C39 1(2) . . . . ?
C42 C37 C38 C39 -169.9(19) . . . . ?
Ir3 C37 C38 C39 62.5(13) . . . . ?
C41 C37 C38 C43 178.1(19) . . . . ?
C42 C37 C38 C43 7(3) . . . . ?
Ir3 C37 C38 C43 -121(2) . . . . ?
C41 C37 C38 Ir3 -61.3(13) . . . . ?
C42 C37 C38 Ir3 127.7(19) . . . . ?
C37 C38 C39 C40 -3(2) . . . . ?
C43 C38 C39 C40 -180(2) . . . . ?
Ir3 C38 C39 C40 58.4(13) . . . . ?
C37 C38 C39 C44 -178(2) . . . . ?
C43 C38 C39 C44 5(3) . . . . ?
Ir3 C38 C39 C44 -117(2) . . . . ?
C37 C38 C39 Ir3 -61.2(13) . . . . ?
C43 C38 C39 Ir3 122(2) . . . . ?
C38 C39 C40 C41 4(2) . . . . ?
C44 C39 C40 C41 178(2) . . . . ?
Ir3 C39 C40 C41 62.3(14) . . . . ?
C38 C39 C40 C45 179.5(17) . . . . ?
C44 C39 C40 C45 -6(3) . . . . ?
Ir3 C39 C40 C45 -121.8(18) . . . . ?
C38 C39 C40 Ir3 -58.7(14) . . . . ?
C44 C39 C40 Ir3 116(2) . . . . ?
C39 C40 C41 C37 -3(2) . . . . ?
C45 C40 C41 C37 -178.6(17) . . . . ?
Ir3 C40 C41 C37 60.2(12) . . . . ?
C39 C40 C41 C46 176.5(19) . . . . ?
C45 C40 C41 C46 1(3) . . . . ?
Ir3 C40 C41 C46 -120(2) . . . . ?
C39 C40 C41 Ir3 -63.1(14) . . . . ?
C45 C40 C41 Ir3 121.2(18) . . . . ?
C38 C37 C41 C40 1(2) . . . . ?
C42 C37 C41 C40 171.3(19) . . . . ?
Ir3 C37 C41 C40 -60.1(13) . . . . ?
C38 C37 C41 C46 -178.4(18) . . . . ?
C42 C37 C41 C46 -8(3) . . . . ?
Ir3 C37 C41 C46 120(2) . . . . ?
C38 C37 C41 Ir3 61.1(13) . . . . ?
C42 C37 C41 Ir3 -129(2) . . . . ?
C51 C47 C48 C49 1(2) . . . . ?
C52 C47 C48 C49 -177.9(18) . . . . ?
Ir4 C47 C48 C49 60.9(13) . . . . ?
C51 C47 C48 C53 179(2) . . . . ?
C52 C47 C48 C53 1(3) . . . . ?
Ir4 C47 C48 C53 -121(2) . . . . ?
C51 C47 C48 Ir4 -60.2(12) . . . . ?
C52 C47 C48 Ir4 121(2) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
C53 C48 C49 C50 -179(2) . . . . ?
Ir4 C48 C49 C50 59.9(12) . . . . ?
C47 C48 C49 C54 177.5(18) . . . . ?
C53 C48 C49 C54 -1(3) . . . . ?
Ir4 C48 C49 C54 -121.8(19) . . . . ?
C47 C48 C49 Ir4 -60.8(13) . . . . ?
C53 C48 C49 Ir4 121(2) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C54 C49 C50 C51 -177.6(18) . . . . ?
Ir4 C49 C50 C51 61.5(14) . . . . ?
C48 C49 C50 C55 -177.0(18) . . . . ?
C54 C49 C50 C55 5(3) . . . . ?
Ir4 C49 C50 C55 -116.2(19) . . . . ?
C48 C49 C50 Ir4 -60.7(12) . . . . ?
C54 C49 C50 Ir4 120.9(19) . . . . ?
C49 C50 C51 C56 177(2) . . . . ?
C55 C50 C51 C56 -5(4) . . . . ?
Ir4 C50 C51 C56 -122(2) . . . . ?
C49 C50 C51 C47 0(2) . . . . ?
C55 C50 C51 C47 177.4(18) . . . . ?
Ir4 C50 C51 C47 60.6(12) . . . . ?
C49 C50 C51 Ir4 -60.9(13) . . . . ?
C55 C50 C51 Ir4 116.9(19) . . . . ?
C48 C47 C51 C50 0(2) . . . . ?
C52 C47 C51 C50 178.3(19) . . . . ?
Ir4 C47 C51 C50 -61.0(13) . . . . ?
C48 C47 C51 C56 -178.0(18) . . . . ?
C52 C47 C51 C56 1(3) . . . . ?
Ir4 C47 C51 C56 121.2(18) . . . . ?
C48 C47 C51 Ir4 60.8(13) . . . . ?
C52 C47 C51 Ir4 -121(2) . . . . ?
C61 C57 C58 C59 1(2) . . . . ?
C62 C57 C58 C59 178(2) . . . . ?
Ir5 C57 C58 C59 60.6(14) . . . . ?
C61 C57 C58 C63 -179(2) . . . . ?
C62 C57 C58 C63 -2(4) . . . . ?
Ir5 C57 C58 C63 -119(2) . . . . ?
C61 C57 C58 Ir5 -59.6(14) . . . . ?
C62 C57 C58 Ir5 117(2) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C63 C58 C59 C60 178(2) . . . . ?
Ir5 C58 C59 C60 58.9(14) . . . . ?
C57 C58 C59 C64 -179(2) . . . . ?
C63 C58 C59 C64 1(3) . . . . ?
Ir5 C58 C59 C64 -118(2) . . . . ?
C57 C58 C59 Ir5 -60.9(14) . . . . ?
C63 C58 C59 Ir5 119(2) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C64 C59 C60 C61 179.4(19) . . . . ?
Ir5 C59 C60 C61 62.0(14) . . . . ?
C58 C59 C60 C65 172(2) . . . . ?
C64 C59 C60 C65 -10(3) . . . . ?
Ir5 C59 C60 C65 -128(2) . . . . ?
C58 C59 C60 Ir5 -59.8(14) . . . . ?
C64 C59 C60 Ir5 117(2) . . . . ?
C58 C57 C61 C60 0(2) . . . . ?
C62 C57 C61 C60 -177(2) . . . . ?
Ir5 C57 C61 C60 -60.8(13) . . . . ?
C58 C57 C61 C66 178.0(19) . . . . ?
C62 C57 C61 C66 1(3) . . . . ?
Ir5 C57 C61 C66 117(2) . . . . ?
C58 C57 C61 Ir5 61.1(15) . . . . ?
C62 C57 C61 Ir5 -116(2) . . . . ?
C59 C60 C61 C57 -2(2) . . . . ?
C65 C60 C61 C57 -172(2) . . . . ?
Ir5 C60 C61 C57 62.1(13) . . . . ?
C59 C60 C61 C66 -179(2) . . . . ?
C65 C60 C61 C66 10(3) . . . . ?
Ir5 C60 C61 C66 -116(2) . . . . ?
C59 C60 C61 Ir5 -63.6(14) . . . . ?
C65 C60 C61 Ir5 126(2) . . . . ?
C71 C67 C68 C69 0.0 . . . . ?
C72 C67 C68 C69 180.0 . . . . ?
Ir6 C67 C68 C69 61.4(4) . . . . ?
C71 C67 C68 C73 -180.0 . . . . ?
C72 C67 C68 C73 0.0 . . . . ?
Ir6 C67 C68 C73 -118.6(4) . . . . ?
C71 C67 C68 Ir6 -61.4(4) . . . . ?
C72 C67 C68 Ir6 118.6(4) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C73 C68 C69 C70 180.0 . . . . ?
Ir6 C68 C69 C70 60.3(4) . . . . ?
C67 C68 C69 C74 180.0 . . . . ?
C73 C68 C69 C74 0.0 . . . . ?
Ir6 C68 C69 C74 -119.7(4) . . . . ?
C67 C68 C69 Ir6 -60.3(4) . . . . ?
C73 C68 C69 Ir6 119.7(4) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C74 C69 C70 C71 180.0 . . . . ?
Ir6 C69 C70 C71 59.4(4) . . . . ?
C68 C69 C70 C75 180.0 . . . . ?
C74 C69 C70 C75 0.0 . . . . ?
Ir6 C69 C70 C75 -120.6(4) . . . . ?
C68 C69 C70 Ir6 -59.4(4) . . . . ?
C74 C69 C70 Ir6 120.6(4) . . . . ?
C69 C70 C71 C67 0.0 . . . . ?
C75 C70 C71 C67 180.0 . . . . ?
Ir6 C70 C71 C67 59.9(4) . . . . ?
C69 C70 C71 C76 180.0 . . . . ?
C75 C70 C71 C76 0.0 . . . . ?
Ir6 C70 C71 C76 -120.1(4) . . . . ?
C69 C70 C71 Ir6 -59.9(4) . . . . ?
C75 C70 C71 Ir6 120.1(4) . . . . ?
C68 C67 C71 C70 0.0 . . . . ?
C72 C67 C71 C70 180.0 . . . . ?
Ir6 C67 C71 C70 -61.1(4) . . . . ?
C68 C67 C71 C76 180.0 . . . . ?
C72 C67 C71 C76 0.0 . . . . ?
Ir6 C67 C71 C76 118.9(4) . . . . ?
C68 C67 C71 Ir6 61.1(4) . . . . ?
C72 C67 C71 Ir6 -118.9(4) . . . . ?
C71' C67' C68' C69' 0.0 . . . . ?
C72' C67' C68' C69' 180.0 . . . . ?
Ir6 C67' C68' C69' 60.8(4) . . . . ?
C71' C67' C68' C73' 180.0 . . . . ?
C72' C67' C68' C73' 0.0 . . . . ?
Ir6 C67' C68' C73' -119.2(4) . . . . ?
C71' C67' C68' Ir6 -60.8(4) . . . . ?
C72' C67' C68' Ir6 119.2(4) . . . . ?
C67' C68' C69' C70' 0.0 . . . . ?
C73' C68' C69' C70' 180.0 . . . . ?
Ir6 C68' C69' C70' 62.0(4) . . . . ?
C67' C68' C69' C74' 180.0 . . . . ?
C73' C68' C69' C74' 0.0 . . . . ?
Ir6 C68' C69' C74' -118.0(4) . . . . ?
C67' C68' C69' Ir6 -62.0(4) . . . . ?
C73' C68' C69' Ir6 118.0(4) . . . . ?
C68' C69' C70' C71' 0.0 . . . . ?
C74' C69' C70' C71' 180.0 . . . . ?
Ir6 C69' C70' C71' 61.8(4) . . . . ?
C68' C69' C70' C75' 180.0 . . . . ?
C74' C69' C70' C75' 0.0 . . . . ?
Ir6 C69' C70' C75' -118.2(4) . . . . ?
C68' C69' C70' Ir6 -61.8(4) . . . . ?
C74' C69' C70' Ir6 118.2(4) . . . . ?
C68' C67' C71' C70' 0.0 . . . . ?
C72' C67' C71' C70' 180.0 . . . . ?
Ir6 C67' C71' C70' -60.0(4) . . . . ?
C68' C67' C71' C76' 180.0 . . . . ?
C72' C67' C71' C76' 0.0 . . . . ?
Ir6 C67' C71' C76' 120.0(4) . . . . ?
C68' C67' C71' Ir6 60.0(4) . . . . ?
C72' C67' C71' Ir6 -120.0(4) . . . . ?
C69' C70' C71' C67' 0.0 . . . . ?
C75' C70' C71' C67' 180.0 . . . . ?
Ir6 C70' C71' C67' 60.6(4) . . . . ?
C69' C70' C71' C76' -180.0 . . . . ?
C75' C70' C71' C76' 0.0 . . . . ?
Ir6 C70' C71' C76' -119.4(4) . . . . ?
C69' C70' C71' Ir6 -60.6(4) . . . . ?
C75' C70' C71' Ir6 119.4(4) . . . . ?
Ir7 O11 C79 O14 -178.5(11) . . . . ?
Ir7 O11 C79 C80 -0.5(16) . . . . ?
Ir8 O14 C79 O11 174.9(11) . . . . ?
Ir8 O14 C79 C80 -3.2(16) . . . . ?
Ir7 O12 C80 O13 -178.0(12) . . . . ?
Ir7 O12 C80 C79 1.1(17) . . . . ?
Ir8 O13 C80 O12 -173.2(12) . . . . ?
Ir8 O13 C80 C79 7.7(17) . . . . ?
O11 C79 C80 O12 0(2) . . . . ?
O14 C79 C80 O12 177.7(13) . . . . ?
O11 C79 C80 O13 178.7(13) . . . . ?
O14 C79 C80 O13 -3(2) . . . . ?
Ir9 O15 C81 O18 178.2(11) . . . . ?
Ir9 O15 C81 C82 -6.7(17) . . . . ?
Ir10 O18 C81 O15 -177.3(12) . . . . ?
Ir10 O18 C81 C82 7.4(15) . . . . ?
Ir10 O17 C82 O16 174.7(13) . . . . ?
Ir10 O17 C82 C81 -2.2(17) . . . . ?
Ir9 O16 C82 O17 -175.3(13) . . . . ?
Ir9 O16 C82 C81 1.7(16) . . . . ?
O15 C81 C82 O17 -179.2(14) . . . . ?
O18 C81 C82 O17 -4(2) . . . . ?
O15 C81 C82 O16 3(2) . . . . ?
O18 C81 C82 O16 179.1(13) . . . . ?
C90 N7 C83 O19 175.1(13) . . . . ?
Ir7 N7 C83 O19 0.1(19) . . . . ?
C90 N7 C83 C84 4(2) . . . . ?
Ir7 N7 C83 C84 -171.1(10) . . . . ?
Ir11 O19 C83 N7 -179.8(11) . . . . ?
Ir11 O19 C83 C84 -8.2(16) . . . . ?
Ir11 O20 C84 N8 -174.2(11) . . . . ?
Ir11 O20 C84 C83 -0.6(16) . . . . ?
C85 N8 C84 O20 -176.0(15) . . . . ?
Ir9 N8 C84 O20 -11(2) . . . . ?
C85 N8 C84 C83 11(2) . . . . ?
Ir9 N8 C84 C83 176.2(10) . . . . ?
N7 C83 C84 O20 177.6(14) . . . . ?
O19 C83 C84 O20 5.9(19) . . . . ?
N7 C83 C84 N8 -9(2) . . . . ?
O19 C83 C84 N8 179.6(14) . . . . ?
C84 N8 C85 C86 174.6(17) . . . . ?
Ir9 N8 C85 C86 10(3) . . . . ?
C84 N8 C85 C90 -9(3) . . . . ?
Ir9 N8 C85 C90 -173.3(13) . . . . ?
C90 C85 C86 C87 7(3) . . . . ?
N8 C85 C86 C87 -176(2) . . . . ?
C85 C86 C87 C88 -9(4) . . . . ?
C86 C87 C88 C89 8(4) . . . . ?
C87 C88 C89 C90 -6(3) . . . . ?
C86 C85 C90 N7 -178.8(16) . . . . ?
N8 C85 C90 N7 5(3) . . . . ?
C86 C85 C90 C89 -5(3) . . . . ?
N8 C85 C90 C89 178.2(17) . . . . ?
C83 N7 C90 C85 -2(2) . . . . ?
Ir7 N7 C90 C85 172.3(14) . . . . ?
C83 N7 C90 C89 -175.5(15) . . . . ?
Ir7 N7 C90 C89 -1(2) . . . . ?
C88 C89 C90 C85 5(3) . . . . ?
C88 C89 C90 N7 178.5(18) . . . . ?
C94 N9 C91 N11 177.1(17) . . . . ?
Ir8 N9 C91 N11 10(2) . . . . ?
C94 N9 C91 C92 0(2) . . . . ?
Ir8 N9 C91 C92 -167.7(11) . . . . ?
Ir12 N11 C91 N9 -174.2(14) . . . . ?
Ir12 N11 C91 C92 3.2(19) . . . . ?
C93 N10 C92 N12 -173.9(16) . . . . ?
Ir10 N10 C92 N12 -14(2) . . . . ?
C93 N10 C92 C91 0(2) . . . . ?
Ir10 N10 C92 C91 160.6(12) . . . . ?
Ir12 N12 C92 N10 176.2(13) . . . . ?
Ir12 N12 C92 C91 1.4(19) . . . . ?
N9 C91 C92 N10 0(2) . . . . ?
N11 C91 C92 N10 -177.9(15) . . . . ?
N9 C91 C92 N12 174.7(15) . . . . ?
N11 C91 C92 N12 -3(2) . . . . ?
C92 N10 C93 C94 0(2) . . . . ?
Ir10 N10 C93 C94 -161.3(12) . . . . ?
N10 C93 C94 N9 -1(3) . . . . ?
C91 N9 C94 C93 1(3) . . . . ?
Ir8 N9 C94 C93 168.3(13) . . . . ?
C99 C95 C96 C101 -176(3) . . . . ?
C100 C95 C96 C101 7(5) . . . . ?
Ir7 C95 C96 C101 -113(3) . . . . ?
C99 C95 C96 C97 -5(3) . . . . ?
C100 C95 C96 C97 179(2) . . . . ?
Ir7 C95 C96 C97 57.7(15) . . . . ?
C99 C95 C96 Ir7 -62.3(15) . . . . ?
C100 C95 C96 Ir7 121(2) . . . . ?
C95 C96 C97 C98 5(2) . . . . ?
C101 C96 C97 C98 178(3) . . . . ?
Ir7 C96 C97 C98 64.7(13) . . . . ?
C95 C96 C97 C102 175(2) . . . . ?
C101 C96 C97 C102 -12(4) . . . . ?
Ir7 C96 C97 C102 -126(2) . . . . ?
C95 C96 C97 Ir7 -59.2(17) . . . . ?
C101 C96 C97 Ir7 113(3) . . . . ?
C96 C97 C98 C99 -4(2) . . . . ?
C102 C97 C98 C99 -174(2) . . . . ?
Ir7 C97 C98 C99 59.6(14) . . . . ?
C96 C97 C98 C103 178.9(18) . . . . ?
C102 C97 C98 C103 9(3) . . . . ?
Ir7 C97 C98 C103 -117.6(17) . . . . ?
C96 C97 C98 Ir7 -63.5(14) . . . . ?
C102 C97 C98 Ir7 127(2) . . . . ?
C97 C98 C99 C95 1(2) . . . . ?
C103 C98 C99 C95 178(2) . . . . ?
Ir7 C98 C99 C95 60.0(15) . . . . ?
C97 C98 C99 C104 178(2) . . . . ?
C103 C98 C99 C104 -5(4) . . . . ?
Ir7 C98 C99 C104 -123(3) . . . . ?
C97 C98 C99 Ir7 -58.7(14) . . . . ?
C103 C98 C99 Ir7 118(2) . . . . ?
C96 C95 C99 C98 2(3) . . . . ?
C100 C95 C99 C98 179(2) . . . . ?
Ir7 C95 C99 C98 -61.7(16) . . . . ?
C96 C95 C99 C104 -175(3) . . . . ?
C100 C95 C99 C104 2(4) . . . . ?
Ir7 C95 C99 C104 121(3) . . . . ?
C96 C95 C99 Ir7 64.0(16) . . . . ?
C100 C95 C99 Ir7 -119(3) . . . . ?
C110 C105 C106 C107 -177.9(19) . . . . ?
C109 C105 C106 C107 -4.6(19) . . . . ?
Ir8 C105 C106 C107 58.9(12) . . . . ?
C110 C105 C106 C111 3(3) . . . . ?
C109 C105 C106 C111 176.0(17) . . . . ?
Ir8 C105 C106 C111 -120.5(18) . . . . ?
C110 C105 C106 Ir8 123(2) . . . . ?
C109 C105 C106 Ir8 -63.5(11) . . . . ?
C105 C106 C107 C108 2.7(18) . . . . ?
C111 C106 C107 C108 -178.0(18) . . . . ?
Ir8 C106 C107 C108 61.4(10) . . . . ?
C105 C106 C107 C112 179(2) . . . . ?
C111 C106 C107 C112 -1(3) . . . . ?
Ir8 C106 C107 C112 -122(2) . . . . ?
C105 C106 C107 Ir8 -58.7(12) . . . . ?
C111 C106 C107 Ir8 120.6(19) . . . . ?
C106 C107 C108 C109 0.4(19) . . . . ?
C112 C107 C108 C109 -176(2) . . . . ?
Ir8 C107 C108 C109 62.1(13) . . . . ?
C106 C107 C108 C113 -178.1(16) . . . . ?
C112 C107 C108 C113 5(3) . . . . ?
Ir8 C107 C108 C113 -116.4(16) . . . . ?
C106 C107 C108 Ir8 -61.7(10) . . . . ?
C112 C107 C108 Ir8 122(2) . . . . ?
C107 C108 C109 C114 178.4(19) . . . . ?
C113 C108 C109 C114 -3(3) . . . . ?
Ir8 C108 C109 C114 -121(2) . . . . ?
C107 C108 C109 C105 -3(2) . . . . ?
C113 C108 C109 C105 175.3(16) . . . . ?
Ir8 C108 C109 C105 57.2(11) . . . . ?
C107 C108 C109 Ir8 -60.4(12) . . . . ?
C113 C108 C109 Ir8 118.1(17) . . . . ?
C106 C105 C109 C108 4.6(18) . . . . ?
C110 C105 C109 C108 178.1(18) . . . . ?
Ir8 C105 C109 C108 -57.1(12) . . . . ?
C106 C105 C109 C114 -176.9(18) . . . . ?
C110 C105 C109 C114 -3(3) . . . . ?
Ir8 C105 C109 C114 121.5(19) . . . . ?
C106 C105 C109 Ir8 61.7(11) . . . . ?
C110 C105 C109 Ir8 -124.8(19) . . . . ?
C119 C115 C116 C117 2(2) . . . . ?
C120 C115 C116 C117 178.4(17) . . . . ?
Ir9 C115 C116 C117 61.7(13) . . . . ?
C119 C115 C116 C121 174.2(17) . . . . ?
C120 C115 C116 C121 -9(3) . . . . ?
Ir9 C115 C116 C121 -126.1(19) . . . . ?
C119 C115 C116 Ir9 -59.7(12) . . . . ?
C120 C115 C116 Ir9 116.8(17) . . . . ?
C115 C116 C117 C118 -2(2) . . . . ?
C121 C116 C117 C118 -174.2(17) . . . . ?
Ir9 C116 C117 C118 59.8(12) . . . . ?
C115 C116 C117 C122 176.8(17) . . . . ?
C121 C116 C117 C122 5(3) . . . . ?
Ir9 C116 C117 C122 -122(2) . . . . ?
C115 C116 C117 Ir9 -61.7(13) . . . . ?
C121 C116 C117 Ir9 126.0(18) . . . . ?
C116 C117 C118 C119 1(2) . . . . ?
C122 C117 C118 C119 -177.4(18) . . . . ?
Ir9 C117 C118 C119 61.6(13) . . . . ?
C116 C117 C118 C123 -179.6(17) . . . . ?
C122 C117 C118 C123 2(3) . . . . ?
Ir9 C117 C118 C123 -119.2(18) . . . . ?
C116 C117 C118 Ir9 -60.4(12) . . . . ?
C122 C117 C118 Ir9 121(2) . . . . ?
C117 C118 C119 C115 0(2) . . . . ?
C123 C118 C119 C115 -179.4(15) . . . . ?
Ir9 C118 C119 C115 62.0(12) . . . . ?
C117 C118 C119 C124 176.4(19) . . . . ?
C123 C118 C119 C124 -3(3) . . . . ?
Ir9 C118 C119 C124 -121(2) . . . . ?
C117 C118 C119 Ir9 -62.1(13) . . . . ?
C123 C118 C119 Ir9 118.6(16) . . . . ?
C116 C115 C119 C118 -1.1(19) . . . . ?
C120 C115 C119 C118 -177.5(17) . . . . ?
Ir9 C115 C119 C118 -60.2(11) . . . . ?
C116 C115 C119 C124 -177.9(18) . . . . ?
C120 C115 C119 C124 6(3) . . . . ?
Ir9 C115 C119 C124 123.0(19) . . . . ?
C116 C115 C119 Ir9 59.2(11) . . . . ?
C120 C115 C119 Ir9 -117.3(18) . . . . ?
C129 C125 C126 C127 -4(3) . . . . ?
C130 C125 C126 C127 -179(2) . . . . ?
Ir10 C125 C126 C127 60.8(14) . . . . ?
C129 C125 C126 C131 178(2) . . . . ?
C130 C125 C126 C131 4(4) . . . . ?
Ir10 C125 C126 C131 -117(2) . . . . ?
C129 C125 C126 Ir10 -65.2(16) . . . . ?
C130 C125 C126 Ir10 120(2) . . . . ?
C125 C126 C127 C132 176(2) . . . . ?
C131 C126 C127 C132 -6(3) . . . . ?
Ir10 C126 C127 C132 -124(2) . . . . ?
C125 C126 C127 C128 1(2) . . . . ?
C131 C126 C127 C128 179.0(19) . . . . ?
Ir10 C126 C127 C128 60.8(12) . . . . ?
C125 C126 C127 Ir10 -59.5(15) . . . . ?
C131 C126 C127 Ir10 118(2) . . . . ?
C126 C127 C128 C129 2(2) . . . . ?
C132 C127 C128 C129 -173(2) . . . . ?
Ir10 C127 C128 C129 62.1(12) . . . . ?
C126 C127 C128 C133 -179.3(19) . . . . ?
C132 C127 C128 C133 6(3) . . . . ?
Ir10 C127 C128 C133 -119.2(18) . . . . ?
C126 C127 C128 Ir10 -60.1(13) . . . . ?
C132 C127 C128 Ir10 125(2) . . . . ?
C126 C125 C129 C128 6(3) . . . . ?
C130 C125 C129 C128 -180(2) . . . . ?
Ir10 C125 C129 C128 -58.4(14) . . . . ?
C126 C125 C129 C134 -177.1(19) . . . . ?
C130 C125 C129 C134 -3(4) . . . . ?
Ir10 C125 C129 C134 119(2) . . . . ?
C126 C125 C129 Ir10 64.2(16) . . . . ?
C130 C125 C129 Ir10 -121(2) . . . . ?
C127 C128 C129 C125 -5(2) . . . . ?
C133 C128 C129 C125 177(2) . . . . ?
Ir10 C128 C129 C125 56.9(15) . . . . ?
C127 C128 C129 C134 178.2(18) . . . . ?
C133 C128 C129 C134 0(4) . . . . ?
Ir10 C128 C129 C134 -120.2(19) . . . . ?
C127 C128 C129 Ir10 -61.6(12) . . . . ?
C133 C128 C129 Ir10 120(2) . . . . ?
C139 C135 C136 C137 1.2(19) . . . . ?
C140 C135 C136 C137 -178.4(19) . . . . ?
Ir11 C135 C136 C137 63.0(12) . . . . ?
C139 C135 C136 C141 179.3(16) . . . . ?
C140 C135 C136 C141 0(3) . . . . ?
Ir11 C135 C136 C141 -118.9(17) . . . . ?
C139 C135 C136 Ir11 -61.8(11) . . . . ?
C140 C135 C136 Ir11 118.6(19) . . . . ?
C135 C136 C137 C138 -3(2) . . . . ?
C141 C136 C137 C138 179.5(18) . . . . ?
Ir11 C136 C137 C138 59.5(13) . . . . ?
C135 C136 C137 C142 -177.6(17) . . . . ?
C141 C136 C137 C142 4(3) . . . . ?
Ir11 C136 C137 C142 -115.6(19) . . . . ?
C135 C136 C137 Ir11 -62.0(12) . . . . ?
C141 C136 C137 Ir11 120.0(19) . . . . ?
C136 C137 C138 C139 3(2) . . . . ?
C142 C137 C138 C139 177.9(18) . . . . ?
Ir11 C137 C138 C139 60.9(12) . . . . ?
C136 C137 C138 C143 -178.7(17) . . . . ?
C142 C137 C138 C143 -4(3) . . . . ?
Ir11 C137 C138 C143 -120.7(19) . . . . ?
C136 C137 C138 Ir11 -58.0(13) . . . . ?
C142 C137 C138 Ir11 117(2) . . . . ?
C136 C135 C139 C138 0.6(19) . . . . ?
C140 C135 C139 C138 -179.8(19) . . . . ?
Ir11 C135 C139 C138 -59.7(12) . . . . ?
C136 C135 C139 C144 -179.0(16) . . . . ?
C140 C135 C139 C144 1(3) . . . . ?
Ir11 C135 C139 C144 120.6(18) . . . . ?
C136 C135 C139 Ir11 60.4(11) . . . . ?
C140 C135 C139 Ir11 -120(2) . . . . ?
C137 C138 C139 C135 -2(2) . . . . ?
C143 C138 C139 C135 179.4(18) . . . . ?
Ir11 C138 C139 C135 59.1(12) . . . . ?
C137 C138 C139 C144 177.4(17) . . . . ?
C143 C138 C139 C144 -1(3) . . . . ?
Ir11 C138 C139 C144 -121.2(17) . . . . ?
C137 C138 C139 Ir11 -61.4(13) . . . . ?
C143 C138 C139 Ir11 120(2) . . . . ?
C149 C145 C146 C151 -177(2) . . . . ?
C150 C145 C146 C151 5(3) . . . . ?
Ir12 C145 C146 C151 -116(2) . . . . ?
C149 C145 C146 C147 -2(2) . . . . ?
C150 C145 C146 C147 179.9(16) . . . . ?
Ir12 C145 C146 C147 59.8(12) . . . . ?
C149 C145 C146 Ir12 -61.9(13) . . . . ?
C150 C145 C146 Ir12 120.1(18) . . . . ?
C145 C146 C147 C148 1(2) . . . . ?
C151 C146 C147 C148 176.6(18) . . . . ?
Ir12 C146 C147 C148 60.4(12) . . . . ?
C145 C146 C147 C152 -177.1(18) . . . . ?
C151 C146 C147 C152 -1(3) . . . . ?
Ir12 C146 C147 C152 -118(2) . . . . ?
C145 C146 C147 Ir12 -59.5(13) . . . . ?
C151 C146 C147 Ir12 116.2(19) . . . . ?
C146 C147 C148 C149 0.5(19) . . . . ?
C152 C147 C148 C149 178.7(16) . . . . ?
Ir12 C147 C148 C149 61.5(11) . . . . ?
C146 C147 C148 C153 -179.5(18) . . . . ?
C152 C147 C148 C153 -1(3) . . . . ?
Ir12 C147 C148 C153 -118.6(19) . . . . ?
C146 C147 C148 Ir12 -60.9(12) . . . . ?
C152 C147 C148 Ir12 117.3(17) . . . . ?
C146 C145 C149 C148 2(2) . . . . ?
C150 C145 C149 C148 -179.6(17) . . . . ?
Ir12 C145 C149 C148 -60.2(12) . . . . ?
C146 C145 C149 C154 178.7(18) . . . . ?
C150 C145 C149 C154 -3(3) . . . . ?
Ir12 C145 C149 C154 116.1(18) . . . . ?
C146 C145 C149 Ir12 62.6(13) . . . . ?
C150 C145 C149 Ir12 -119.4(19) . . . . ?
C147 C148 C149 C145 -1.8(18) . . . . ?
C153 C148 C149 C145 178.3(16) . . . . ?
Ir12 C148 C149 C145 60.1(12) . . . . ?
C147 C148 C149 C154 -178.1(17) . . . . ?
C153 C148 C149 C154 2(3) . . . . ?
Ir12 C148 C149 C154 -116.2(18) . . . . ?
C147 C148 C149 Ir12 -61.8(11) . . . . ?
C153 C148 C149 Ir12 118.2(17) . . . . ?
O21 S1 C157 F3 -62(2) . . . . ?
O22 S1 C157 F3 178.5(19) . . . . ?
O23 S1 C157 F3 57(2) . . . . ?
O21 S1 C157 F2 61(2) . . . . ?
O22 S1 C157 F2 -59(2) . . . . ?
O23 S1 C157 F2 -180(2) . . . . ?
O21 S1 C157 F1 179.9(17) . . . . ?
O22 S1 C157 F1 60.5(19) . . . . ?
O23 S1 C157 F1 -61(2) . . . . ?
O26 S2 C158 F6 65(3) . . . . ?
O24 S2 C158 F6 -179(2) . . . . ?
O25 S2 C158 F6 -56(3) . . . . ?
O26 S2 C158 F5 -62(3) . . . . ?
O24 S2 C158 F5 54(3) . . . . ?
O25 S2 C158 F5 178(2) . . . . ?
O26 S2 C158 F4 -176.8(19) . . . . ?
O24 S2 C158 F4 -61(2) . . . . ?
O25 S2 C158 F4 63(2) . . . . ?
O29 S3 C159 F9 61(2) . . . . ?
O28 S3 C159 F9 180(2) . . . . ?
O27 S3 C159 F9 -57(2) . . . . ?
O29 S3 C159 F8 -178(2) . . . . ?
O28 S3 C159 F8 -59(2) . . . . ?
O27 S3 C159 F8 64(2) . . . . ?
O29 S3 C159 F7 -55(2) . . . . ?
O28 S3 C159 F7 65(2) . . . . ?
O27 S3 C159 F7 -172(2) . . . . ?
O31 S4 C160 F12 -178(2) . . . . ?
O32 S4 C160 F12 54(3) . . . . ?
O30 S4 C160 F12 -68(3) . . . . ?
O31 S4 C160 F10 64(2) . . . . ?
O32 S4 C160 F10 -64(2) . . . . ?
O30 S4 C160 F10 174(2) . . . . ?
O31 S4 C160 F11 -48(2) . . . . ?
O32 S4 C160 F11 -176.4(19) . . . . ?
O30 S4 C160 F11 61(2) . . . . ?
O34 S5 C161 F15 68(2) . . . . ?
O33 S5 C161 F15 -171(2) . . . . ?
O35 S5 C161 F15 -53(2) . . . . ?
O34 S5 C161 F13 -64(2) . . . . ?
O33 S5 C161 F13 57(2) . . . . ?
O35 S5 C161 F13 175(2) . . . . ?
O34 S5 C161 F14 178(2) . . . . ?
O33 S5 C161 F14 -61(2) . . . . ?
O35 S5 C161 F14 57(2) . . . . ?
O37 S6 C162 F17 70(3) . . . . ?
O38 S6 C162 F17 -60(3) . . . . ?
O36 S6 C162 F17 -170(2) . . . . ?
O37 S6 C162 F18 -55(3) . . . . ?
O38 S6 C162 F18 175(3) . . . . ?
O36 S6 C162 F18 65(3) . . . . ?
O37 S6 C162 F16 179(2) . . . . ?
O38 S6 C162 F16 49(3) . . . . ?
O36 S6 C162 F16 -61(3) . . . . ?
O41 S7 C163 F20 -55(2) . . . . ?
O39 S7 C163 F20 -175.7(18) . . . . ?
O40 S7 C163 F20 64(2) . . . . ?
O41 S7 C163 F21 178.9(19) . . . . ?
O39 S7 C163 F21 58(2) . . . . ?
O40 S7 C163 F21 -62(2) . . . . ?
O41 S7 C163 F19 64.4(18) . . . . ?
O39 S7 C163 F19 -56.3(18) . . . . ?
O40 S7 C163 F19 -176.2(18) . . . . ?
O44 S8 C164 F22 55(3) . . . . ?
O43 S8 C164 F22 -67(2) . . . . ?
O42 S8 C164 F22 177(2) . . . . ?
O44 S8 C164 F23 176(3) . . . . ?
O43 S8 C164 F23 55(3) . . . . ?
O42 S8 C164 F23 -62(3) . . . . ?
O44 S8 C164 F24 -62(3) . . . . ?
O43 S8 C164 F24 177(2) . . . . ?
O42 S8 C164 F24 60(3) . . . . ?

_refine_diff_density_max         9.187
_refine_diff_density_min         -4.723
_refine_diff_density_rms         0.423



