# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1442801'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-04-26 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         'C21 H29 Ir N O, F6 P'
_chemical_formula_sum            'C21 H29 F6 Ir N O P'
_chemical_formula_weight         648.62

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'
F F 0.0171 0.0103 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.0929(2)
_cell_length_b                   15.6774(4)
_cell_length_c                   20.8647(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2320.12(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.3280
_cell_measurement_theta_max      27.5120

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.884
_shelx_estimated_absorpt_T_min   0.321
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_T_min  0.69730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_reflns_number            15356
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5262
_reflns_number_gt                4842
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.992

_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       
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
 WINGX (Farrugia, 1998)
 Olex2 (Dolomanov et al., 2009)
;

_refine_special_details          
;
 There is disorder of the cp* and hexafluorophosphate ion. For this
 various geometrical (SAME) and displacement (RIGU) restraints have been used.
 The cp and cp* rings form infinite alternating stacks. A small percentage
 (about 2.5%) effectively stack in the opposite direction with the Ir ion lying
 in the gap. Although it is offset, only the second Ir ion is modelled.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+0.7157P] 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_abs_structure_details 
;
 Flack x determined using 1915 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5262
_refine_ls_number_parameters     433
_refine_ls_number_restraints     616
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_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 0.21758(3) 0.67972(2) 0.31828(2) 0.03123(8) Uani 0.9731(12) 1 d . U P .
.
Ir2 Ir -0.2512(11) 0.6805(6) 0.3191(5) 0.037(3) Uani 0.0269(12) 1 d . U P . .
C1 C -0.0487(11) 0.6300(6) 0.3543(4) 0.0426(18) Uani 1 1 d . U . . .
C2 C -0.0396(10) 0.6163(6) 0.2867(4) 0.0384(17) Uani 1 1 d . U . . .
H2 H -0.0405 0.5627 0.2655 0.046 Uiso 1 1 calc R U . . .
C3 C -0.0291(10) 0.6966(5) 0.2575(4) 0.0449(19) Uani 1 1 d . U . . .
H3 H -0.0229 0.7066 0.2127 0.054 Uiso 1 1 calc R U . . .
C4 C -0.0294(10) 0.7597(6) 0.3051(4) 0.048(2) Uani 1 1 d . U . . .
H4 H -0.0231 0.8195 0.2979 0.057 Uiso 1 1 calc R U . . .
C5 C -0.0405(11) 0.7194(6) 0.3655(5) 0.048(2) Uani 1 1 d . U . . .
H5 H -0.0423 0.7469 0.4061 0.058 Uiso 1 1 calc R U . . .
C6 C -0.0542(10) 0.5622(6) 0.4019(4) 0.0433(16) Uani 1 1 d . U . . .
C7 C -0.0228(16) 0.5081(6) 0.5002(4) 0.068(3) Uani 1 1 d . U . . .
H7A H -0.1081 0.5100 0.5378 0.082 Uiso 1 1 calc R U . . .
H7B H 0.1075 0.4974 0.5153 0.082 Uiso 1 1 calc R U . . .
C8 C -0.0855(11) 0.4395(6) 0.4525(4) 0.0514(18) Uani 1 1 d . U . . .
H8 H -0.2181 0.4223 0.4624 0.062 Uiso 1 1 calc R U . . .
C9 C 0.0387(17) 0.3616(7) 0.4543(5) 0.076(3) Uani 1 1 d . U . . .
H9 H 0.1727 0.3803 0.4493 0.091 Uiso 1 1 calc R U . . .
C10 C -0.004(3) 0.3018(9) 0.4033(6) 0.122(5) Uani 1 1 d . U . . .
H10A H -0.1411 0.2966 0.3988 0.183 Uiso 1 1 calc R U . . .
H10B H 0.0498 0.2460 0.4138 0.183 Uiso 1 1 calc R U . . .
H10C H 0.0502 0.3225 0.3630 0.183 Uiso 1 1 calc R U . . .
C11 C 0.0175(19) 0.3178(8) 0.5203(5) 0.095(4) Uani 1 1 d . U . . .
H11A H -0.1161 0.3157 0.5321 0.142 Uiso 1 1 calc R U . . .
H11B H 0.0875 0.3502 0.5526 0.142 Uiso 1 1 calc R U . . .
H11C H 0.0676 0.2596 0.5179 0.142 Uiso 1 1 calc R U . . .
O1 O -0.0333(9) 0.5883(4) 0.4632(3) 0.0622(17) Uani 1 1 d . U . . .
N1 N -0.0815(10) 0.4837(5) 0.3898(3) 0.0500(16) Uani 1 1 d . U . . .
C21 C 0.4612(9) 0.6003(4) 0.3447(3) 0.032(3) Uani 0.562(10) 1 d DG U P A 1
C22 C 0.4707(9) 0.6212(5) 0.2786(3) 0.036(3) Uani 0.562(10) 1 d DG U P A 1
C23 C 0.4830(10) 0.7113(5) 0.2733(3) 0.036(3) Uani 0.562(10) 1 d DG U P A 1
C24 C 0.4811(9) 0.7461(4) 0.3361(3) 0.033(3) Uani 0.562(10) 1 d DG U P A 1
C25 C 0.4676(8) 0.6775(5) 0.3803(2) 0.029(3) Uani 0.562(10) 1 d DG U P A 1
C26 C 0.4467(16) 0.5115(4) 0.3724(6) 0.065(5) Uani 0.562(10) 1 d DG U P A 1
H26A H 0.3391 0.4819 0.3531 0.097 Uiso 0.562(10) 1 calc R U P A 1
H26B H 0.4289 0.5152 0.4189 0.097 Uiso 0.562(10) 1 calc R U P A 1
H26C H 0.5628 0.4799 0.3631 0.097 Uiso 0.562(10) 1 calc R U P A 1
C27 C 0.4682(15) 0.5586(7) 0.2236(4) 0.073(6) Uani 0.562(10) 1 d DG U P A 1
H27A H 0.4460 0.5893 0.1834 0.110 Uiso 0.562(10) 1 calc R U P A 1
H27B H 0.3673 0.5169 0.2304 0.110 Uiso 0.562(10) 1 calc R U P A 1
H27C H 0.5898 0.5290 0.2214 0.110 Uiso 0.562(10) 1 calc R U P A 1
C28 C 0.4959(16) 0.7613(8) 0.2116(4) 0.086(6) Uani 0.562(10) 1 d DG U P A 1
H28A H 0.6281 0.7654 0.1983 0.129 Uiso 0.562(10) 1 calc R U P A 1
H28B H 0.4450 0.8188 0.2183 0.129 Uiso 0.562(10) 1 calc R U P A 1
H28C H 0.4230 0.7324 0.1782 0.129 Uiso 0.562(10) 1 calc R U P A 1
C29 C 0.4915(16) 0.8396(4) 0.3530(6) 0.065(5) Uani 0.562(10) 1 d DG U P A 1
H29A H 0.4267 0.8731 0.3200 0.098 Uiso 0.562(10) 1 calc R U P A 1
H29B H 0.6239 0.8573 0.3553 0.098 Uiso 0.562(10) 1 calc R U P A 1
H29C H 0.4309 0.8491 0.3945 0.098 Uiso 0.562(10) 1 calc R U P A 1
C30 C 0.4611(13) 0.6852(8) 0.4523(3) 0.060(4) Uani 0.562(10) 1 d DG U P A 1
H30A H 0.3928 0.6364 0.4703 0.090 Uiso 0.562(10) 1 calc R U P A 1
H30B H 0.3965 0.7382 0.4642 0.090 Uiso 0.562(10) 1 calc R U P A 1
H30C H 0.5899 0.6860 0.4693 0.090 Uiso 0.562(10) 1 calc R U P A 1
C221 C 0.471(2) 0.6045(10) 0.3029(8) 0.031(3) Uani 0.438(10) 1 d D U P A 2
C222 C 0.480(2) 0.6798(12) 0.2637(6) 0.028(3) Uani 0.438(10) 1 d D U P A 2
C223 C 0.479(2) 0.7527(10) 0.3076(8) 0.033(4) Uani 0.438(10) 1 d D U P A 2
C224 C 0.464(3) 0.7202(12) 0.3720(7) 0.036(4) Uani 0.438(10) 1 d D U P A 2
C225 C 0.461(3) 0.6305(12) 0.3686(7) 0.037(4) Uani 0.438(10) 1 d D U P A 2
C226 C 0.475(3) 0.5149(11) 0.2786(13) 0.064(6) Uani 0.438(10) 1 d D U P A 2
H22A H 0.4363 0.5140 0.2336 0.096 Uiso 0.438(10) 1 calc R U P A 2
H22B H 0.3888 0.4797 0.3040 0.096 Uiso 0.438(10) 1 calc R U P A 2
H22C H 0.6035 0.4922 0.2824 0.096 Uiso 0.438(10) 1 calc R U P A 2
C227 C 0.501(2) 0.6885(16) 0.1932(6) 0.052(5) Uani 0.438(10) 1 d D U P A 2
H22D H 0.5031 0.7491 0.1817 0.078 Uiso 0.438(10) 1 calc R U P A 2
H22E H 0.3948 0.6606 0.1718 0.078 Uiso 0.438(10) 1 calc R U P A 2
H22F H 0.6193 0.6617 0.1795 0.078 Uiso 0.438(10) 1 calc R U P A 2
C228 C 0.491(3) 0.8444(10) 0.2894(13) 0.060(6) Uani 0.438(10) 1 d D U P A 2
H22G H 0.6215 0.8639 0.2931 0.090 Uiso 0.438(10) 1 calc R U P A 2
H22H H 0.4105 0.8781 0.3181 0.090 Uiso 0.438(10) 1 calc R U P A 2
H22I H 0.4475 0.8515 0.2451 0.090 Uiso 0.438(10) 1 calc R U P A 2
C229 C 0.465(3) 0.7709(15) 0.4323(9) 0.059(6) Uani 0.438(10) 1 d D U P A 2
H22J H 0.5127 0.7356 0.4674 0.088 Uiso 0.438(10) 1 calc R U P A 2
H22K H 0.3365 0.7898 0.4422 0.088 Uiso 0.438(10) 1 calc R U P A 2
H22L H 0.5466 0.8208 0.4269 0.088 Uiso 0.438(10) 1 calc R U P A 2
C230 C 0.452(3) 0.5702(16) 0.4254(11) 0.072(7) Uani 0.438(10) 1 d D U P A 2
H23A H 0.5792 0.5606 0.4420 0.108 Uiso 0.438(10) 1 calc R U P A 2
H23B H 0.3973 0.5157 0.4117 0.108 Uiso 0.438(10) 1 calc R U P A 2
H23C H 0.3729 0.5953 0.4590 0.108 Uiso 0.438(10) 1 calc R U P A 2
F1 F 0.473(2) 0.4596(8) 0.5423(4) 0.069(3) Uani 0.70(2) 1 d D U P B 1
F2 F 0.5957(19) 0.5796(7) 0.5860(6) 0.099(4) Uani 0.70(2) 1 d D U P B 1
F3 F 0.6906(16) 0.4516(9) 0.6218(6) 0.101(4) Uani 0.70(2) 1 d D U P B 1
F4 F 0.405(2) 0.4128(7) 0.6411(5) 0.085(4) Uani 0.70(2) 1 d D U P B 1
F5 F 0.2999(15) 0.5407(11) 0.6045(6) 0.101(4) Uani 0.70(2) 1 d D U P B 1
F6 F 0.515(2) 0.5346(8) 0.6831(5) 0.084(4) Uani 0.70(2) 1 d D U P B 1
P1 P 0.4950(9) 0.4972(4) 0.6123(4) 0.047(2) Uani 0.70(2) 1 d D U P B 1
F21 F 0.529(4) 0.4782(17) 0.5405(9) 0.053(6) Uani 0.30(2) 1 d D U P B 2
F22 F 0.648(3) 0.5725(15) 0.6089(12) 0.072(6) Uani 0.30(2) 1 d D U P B 2
F23 F 0.619(4) 0.4284(15) 0.6357(11) 0.078(7) Uani 0.30(2) 1 d D U P B 2
F24 F 0.322(3) 0.4372(14) 0.6188(13) 0.068(6) Uani 0.30(2) 1 d D U P B 2
F25 F 0.356(4) 0.5772(13) 0.5893(10) 0.063(6) Uani 0.30(2) 1 d D U P B 2
F26 F 0.438(3) 0.5324(16) 0.6842(9) 0.045(5) Uani 0.30(2) 1 d D U P B 2
P21 P 0.488(2) 0.5037(9) 0.6127(7) 0.045(5) Uani 0.30(2) 1 d D U P B 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 C23 2.162(6) . ?
Ir1 C225 2.162(18) . ?
Ir1 C224 2.168(17) . ?
Ir1 C5 2.170(8) . ?
Ir1 C24 2.171(6) . ?
Ir1 C221 2.172(16) . ?
Ir1 C4 2.172(7) . ?
Ir1 C3 2.177(7) . ?
Ir1 C1 2.177(8) . ?
Ir1 C2 2.179(8) . ?
Ir1 C22 2.180(6) . ?
Ir1 C222 2.184(15) . ?
Ir2 C1 1.796(12) . ?
Ir2 C5 1.882(12) . ?
Ir2 C2 1.929(12) . ?
Ir2 C4 2.026(12) . ?
Ir2 C3 2.049(12) . ?
Ir2 C23 2.169(12) 1_455 ?
Ir2 C24 2.188(13) 1_455 ?
Ir2 C222 2.229(17) 1_455 ?
Ir2 C223 2.236(18) 1_455 ?
Ir2 C221 2.329(19) 1_455 ?
Ir2 C22 2.339(13) 1_455 ?
Ir2 C25 2.368(14) 1_455 ?
C1 C5 1.422(12) . ?
C1 C2 1.429(10) . ?
C1 C6 1.455(12) . ?
C2 C3 1.400(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(13) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 N1 1.272(11) . ?
C6 O1 1.350(9) . ?
C7 O1 1.477(11) . ?
C7 C8 1.532(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.482(10) . ?
C8 C9 1.506(13) . ?
C8 H8 1.0000 . ?
C9 C10 1.448(16) . ?
C9 C11 1.546(13) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C25 1.4200 . ?
C21 C22 1.4200 . ?
C21 C26 1.5095 . ?
C21 Ir2 2.455(11) 1_655 ?
C22 C23 1.4200 . ?
C22 C27 1.5095 . ?
C22 Ir2 2.339(10) 1_655 ?
C23 C24 1.4200 . ?
C23 C28 1.5095 . ?
C23 Ir2 2.169(11) 1_655 ?
C24 C25 1.4200 . ?
C24 C29 1.5095 . ?
C24 Ir2 2.189(10) 1_655 ?
C25 C30 1.5095 . ?
C25 Ir2 2.368(10) 1_655 ?
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 . ?
C221 C225 1.432(18) . ?
C221 C222 1.438(18) . ?
C221 C226 1.494(18) . ?
C221 Ir2 2.329(18) 1_655 ?
C222 C223 1.465(18) . ?
C222 C227 1.485(16) . ?
C222 Ir2 2.229(17) 1_655 ?
C223 C224 1.441(18) . ?
C223 C228 1.489(18) . ?
C223 Ir2 2.236(18) 1_655 ?
C224 C225 1.408(18) . ?
C224 C229 1.489(18) . ?
C224 Ir2 2.387(19) 1_655 ?
C225 C230 1.516(18) . ?
C225 Ir2 2.42(2) 1_655 ?
C226 H22A 0.9800 . ?
C226 H22B 0.9800 . ?
C226 H22C 0.9800 . ?
C227 H22D 0.9800 . ?
C227 H22E 0.9800 . ?
C227 H22F 0.9800 . ?
C228 H22G 0.9800 . ?
C228 H22H 0.9800 . ?
C228 H22I 0.9800 . ?
C229 H22J 0.9800 . ?
C229 H22K 0.9800 . ?
C229 H22L 0.9800 . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
F1 P1 1.582(8) . ?
F2 P1 1.575(8) . ?
F3 P1 1.573(9) . ?
F4 P1 1.589(8) . ?
F5 P1 1.552(9) . ?
F6 P1 1.596(8) . ?
F21 P21 1.585(11) . ?
F22 P21 1.569(12) . ?
F23 P21 1.578(13) . ?
F24 P21 1.580(12) . ?
F25 P21 1.562(13) . ?
F26 P21 1.598(11) . ?

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
C225 Ir1 C224 38.0(5) . . ?
C23 Ir1 C5 150.0(4) . . ?
C225 Ir1 C5 123.7(6) . . ?
C224 Ir1 C5 111.1(5) . . ?
C23 Ir1 C24 38.26(11) . . ?
C5 Ir1 C24 120.7(3) . . ?
C225 Ir1 C221 38.6(5) . . ?
C224 Ir1 C221 64.5(6) . . ?
C5 Ir1 C221 156.9(5) . . ?
C23 Ir1 C4 121.0(3) . . ?
C225 Ir1 C4 155.7(5) . . ?
C224 Ir1 C4 123.0(5) . . ?
C5 Ir1 C4 38.0(4) . . ?
C24 Ir1 C4 116.0(3) . . ?
C221 Ir1 C4 164.1(5) . . ?
C23 Ir1 C3 114.8(3) . . ?
C225 Ir1 C3 165.4(5) . . ?
C224 Ir1 C3 155.8(5) . . ?
C5 Ir1 C3 63.4(3) . . ?
C24 Ir1 C3 137.2(3) . . ?
C221 Ir1 C3 130.1(5) . . ?
C4 Ir1 C3 37.6(3) . . ?
C23 Ir1 C1 171.0(3) . . ?
C225 Ir1 C1 113.4(5) . . ?
C224 Ir1 C1 128.6(5) . . ?
C5 Ir1 C1 38.2(3) . . ?
C24 Ir1 C1 149.2(3) . . ?
C221 Ir1 C1 125.0(5) . . ?
C4 Ir1 C1 63.3(3) . . ?
C3 Ir1 C1 63.1(3) . . ?
C23 Ir1 C2 134.6(3) . . ?
C225 Ir1 C2 130.7(6) . . ?
C224 Ir1 C2 164.4(5) . . ?
C5 Ir1 C2 64.0(3) . . ?
C24 Ir1 C2 172.2(3) . . ?
C221 Ir1 C2 113.6(5) . . ?
C4 Ir1 C2 63.3(3) . . ?
C3 Ir1 C2 37.5(3) . . ?
C1 Ir1 C2 38.3(3) . . ?
C23 Ir1 C22 38.18(10) . . ?
C5 Ir1 C22 171.1(4) . . ?
C24 Ir1 C22 63.75(14) . . ?
C4 Ir1 C22 149.2(3) . . ?
C3 Ir1 C22 119.5(3) . . ?
C1 Ir1 C22 134.0(3) . . ?
C2 Ir1 C22 112.5(3) . . ?
C225 Ir1 C222 64.7(6) . . ?
C224 Ir1 C222 65.3(6) . . ?
C5 Ir1 C222 163.0(5) . . ?
C221 Ir1 C222 38.6(5) . . ?
C4 Ir1 C222 128.4(5) . . ?
C3 Ir1 C222 112.5(4) . . ?
C1 Ir1 C222 157.0(5) . . ?
C2 Ir1 C222 123.8(5) . . ?
C1 Ir2 C5 45.4(4) . . ?
C1 Ir2 C2 44.9(4) . . ?
C5 Ir2 C2 74.5(5) . . ?
C1 Ir2 C4 73.0(5) . . ?
C5 Ir2 C4 42.2(4) . . ?
C2 Ir2 C4 70.4(4) . . ?
C1 Ir2 C3 72.3(5) . . ?
C5 Ir2 C3 70.9(4) . . ?
C2 Ir2 C3 41.1(4) . . ?
C4 Ir2 C3 40.3(4) . . ?
C1 Ir2 C23 166.8(10) . 1_455 ?
C5 Ir2 C23 147.6(10) . 1_455 ?
C2 Ir2 C23 129.6(8) . 1_455 ?
C4 Ir2 C23 118.3(9) . 1_455 ?
C3 Ir2 C23 111.3(8) . 1_455 ?
C1 Ir2 C24 146.5(9) . 1_455 ?
C5 Ir2 C24 116.9(8) . 1_455 ?
C2 Ir2 C24 167.6(8) . 1_455 ?
C4 Ir2 C24 114.1(9) . 1_455 ?
C3 Ir2 C24 135.3(9) . 1_455 ?
C23 Ir2 C24 38.0(2) 1_455 1_455 ?
C1 Ir2 C222 153.3(7) . 1_455 ?
C5 Ir2 C222 161.3(8) . 1_455 ?
C2 Ir2 C222 118.7(7) . 1_455 ?
C4 Ir2 C222 126.3(7) . 1_455 ?
C3 Ir2 C222 109.4(6) . 1_455 ?
C1 Ir2 C223 161.9(7) . 1_455 ?
C5 Ir2 C223 124.7(7) . 1_455 ?
C2 Ir2 C223 153.1(7) . 1_455 ?
C4 Ir2 C223 109.8(6) . 1_455 ?
C3 Ir2 C223 121.9(7) . 1_455 ?
C222 Ir2 C223 38.3(5) 1_455 1_455 ?
C1 Ir2 C221 120.8(7) . 1_455 ?
C5 Ir2 C221 155.9(8) . 1_455 ?
C2 Ir2 C221 110.0(6) . 1_455 ?
C4 Ir2 C221 161.9(7) . 1_455 ?
C3 Ir2 C221 128.6(6) . 1_455 ?
C222 Ir2 C221 36.7(5) 1_455 1_455 ?
C223 Ir2 C221 61.2(5) 1_455 1_455 ?
C1 Ir2 C22 130.3(9) . 1_455 ?
C5 Ir2 C22 169.9(9) . 1_455 ?
C2 Ir2 C22 108.8(8) . 1_455 ?
C4 Ir2 C22 147.8(9) . 1_455 ?
C3 Ir2 C22 118.1(7) . 1_455 ?
C23 Ir2 C22 36.48(18) 1_455 1_455 ?
C24 Ir2 C22 60.9(2) 1_455 1_455 ?
C1 Ir2 C25 116.4(8) . 1_455 ?
C5 Ir2 C25 113.5(7) . 1_455 ?
C2 Ir2 C25 146.5(9) . 1_455 ?
C4 Ir2 C25 138.1(8) . 1_455 ?
C3 Ir2 C25 171.1(8) . 1_455 ?
C23 Ir2 C25 60.7(2) 1_455 1_455 ?
C24 Ir2 C25 36.0(2) 1_455 1_455 ?
C22 Ir2 C25 58.4(3) 1_455 1_455 ?
C5 C1 C2 108.0(9) . . ?
C5 C1 C6 127.5(9) . . ?
C2 C1 C6 124.4(9) . . ?
C5 C1 Ir2 70.5(6) . . ?
C2 C1 Ir2 72.5(6) . . ?
C6 C1 Ir2 125.4(7) . . ?
C5 C1 Ir1 70.6(5) . . ?
C2 C1 Ir1 70.9(5) . . ?
C6 C1 Ir1 121.3(5) . . ?
Ir2 C1 Ir1 113.3(5) . . ?
C3 C2 C1 107.3(9) . . ?
C3 C2 Ir2 74.0(6) . . ?
C1 C2 Ir2 62.6(6) . . ?
C3 C2 Ir1 71.2(5) . . ?
C1 C2 Ir1 70.8(5) . . ?
Ir2 C2 Ir1 107.9(5) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Ir2 C2 H2 128.3 . . ?
Ir1 C2 H2 123.4 . . ?
C2 C3 C4 109.1(8) . . ?
C2 C3 Ir2 64.9(5) . . ?
C4 C3 Ir2 69.0(6) . . ?
C2 C3 Ir1 71.3(4) . . ?
C4 C3 Ir1 71.0(4) . . ?
Ir2 C3 Ir1 103.7(5) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
Ir2 C3 H3 132.4 . . ?
Ir1 C3 H3 123.8 . . ?
C3 C4 C5 108.4(8) . . ?
C3 C4 Ir2 70.7(5) . . ?
C5 C4 Ir2 63.4(6) . . ?
C3 C4 Ir1 71.4(4) . . ?
C5 C4 Ir1 71.0(5) . . ?
Ir2 C4 Ir1 104.7(5) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Ir2 C4 H4 131.6 . . ?
Ir1 C4 H4 123.5 . . ?
C4 C5 C1 107.3(9) . . ?
C4 C5 Ir2 74.4(6) . . ?
C1 C5 Ir2 64.1(6) . . ?
C4 C5 Ir1 71.1(5) . . ?
C1 C5 Ir1 71.2(5) . . ?
Ir2 C5 Ir1 110.1(5) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Ir2 C5 H5 126.5 . . ?
Ir1 C5 H5 123.1 . . ?
N1 C6 O1 119.9(8) . . ?
N1 C6 C1 125.1(7) . . ?
O1 C6 C1 115.0(8) . . ?
O1 C7 C8 104.1(7) . . ?
O1 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
O1 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 109.0 . . ?
N1 C8 C9 113.0(7) . . ?
N1 C8 C7 103.9(7) . . ?
C9 C8 C7 112.6(8) . . ?
N1 C8 H8 109.1 . . ?
C9 C8 H8 109.1 . . ?
C7 C8 H8 109.1 . . ?
C10 C9 C8 112.6(10) . . ?
C10 C9 C11 110.2(10) . . ?
C8 C9 C11 108.9(8) . . ?
C10 C9 H9 108.3 . . ?
C8 C9 H9 108.3 . . ?
C11 C9 H9 108.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 O1 C7 104.1(7) . . ?
C6 N1 C8 106.2(7) . . ?
C25 C21 C22 108.0 . . ?
C25 C21 C26 126.0 . . ?
C22 C21 C26 126.0 . . ?
C25 C21 Ir1 70.9(2) . . ?
C22 C21 Ir1 70.3(2) . . ?
C26 C21 Ir1 124.4(2) . . ?
C25 C21 Ir2 69.5(3) . 1_655 ?
C22 C21 Ir2 68.3(3) . 1_655 ?
C26 C21 Ir2 127.7(3) . 1_655 ?
Ir1 C21 Ir2 107.9(3) . 1_655 ?
C23 C22 C21 108.0 . . ?
C23 C22 C27 126.0 . . ?
C21 C22 C27 126.0 . . ?
C23 C22 Ir1 70.2(2) . . ?
C21 C22 Ir1 71.9(2) . . ?
C27 C22 Ir1 123.55(18) . . ?
C23 C22 Ir2 65.2(3) . 1_655 ?
C21 C22 Ir2 77.3(3) . 1_655 ?
C27 C22 Ir2 122.9(3) . 1_655 ?
Ir1 C22 Ir2 113.0(3) . 1_655 ?
C22 C23 C24 108.0 . . ?
C22 C23 C28 126.0 . . ?
C24 C23 C28 126.0 . . ?
C22 C23 Ir1 71.6(2) . . ?
C24 C23 Ir1 71.2(2) . . ?
C28 C23 Ir1 122.83(19) . . ?
C22 C23 Ir2 78.3(4) . 1_655 ?
C24 C23 Ir2 71.7(3) . 1_655 ?
C28 C23 Ir2 116.1(3) . 1_655 ?
Ir1 C23 Ir2 120.9(4) . 1_655 ?
C23 C24 C25 108.0 . . ?
C23 C24 C29 126.0 . . ?
C25 C24 C29 126.0 . . ?
C23 C24 Ir1 70.5(2) . . ?
C25 C24 Ir1 71.9(2) . . ?
C29 C24 Ir1 123.2(2) . . ?
C23 C24 Ir2 70.2(3) . 1_655 ?
C25 C24 Ir2 78.9(4) . 1_655 ?
C29 C24 Ir2 116.8(3) . 1_655 ?
Ir1 C24 Ir2 119.6(4) . 1_655 ?
C21 C25 C24 108.0 . . ?
C21 C25 C30 126.0 . . ?
C24 C25 C30 126.0 . . ?
C21 C25 Ir1 71.4(2) . . ?
C24 C25 Ir1 70.1(2) . . ?
C30 C25 Ir1 124.15(19) . . ?
C21 C25 Ir2 76.3(3) . 1_655 ?
C24 C25 Ir2 65.1(3) . 1_655 ?
C30 C25 Ir2 124.1(3) . 1_655 ?
Ir1 C25 Ir2 111.3(3) . 1_655 ?
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 . . ?
C225 C221 C222 108.3(13) . . ?
C225 C221 C226 126.4(16) . . ?
C222 C221 C226 125.3(16) . . ?
C225 C221 Ir1 70.4(10) . . ?
C222 C221 Ir1 71.2(9) . . ?
C226 C221 Ir1 125.4(13) . . ?
C225 C221 Ir2 75.9(11) . 1_655 ?
C222 C221 Ir2 67.8(9) . 1_655 ?
C226 C221 Ir2 120.8(12) . 1_655 ?
Ir1 C221 Ir2 113.6(7) . 1_655 ?
C221 C222 C223 106.5(12) . . ?
C221 C222 C227 130.1(16) . . ?
C223 C222 C227 123.2(16) . . ?
C221 C222 Ir1 70.3(9) . . ?
C223 C222 Ir1 70.7(8) . . ?
C227 C222 Ir1 127.0(11) . . ?
C221 C222 Ir2 75.5(10) . 1_655 ?
C223 C222 Ir2 71.1(9) . 1_655 ?
C227 C222 Ir2 115.4(11) . 1_655 ?
Ir1 C222 Ir2 117.3(6) . 1_655 ?
C224 C223 C222 107.9(13) . . ?
C224 C223 C228 125.7(16) . . ?
C222 C223 C228 126.4(15) . . ?
C224 C223 Ir1 69.8(9) . . ?
C222 C223 Ir1 70.2(8) . . ?
C228 C223 Ir1 125.2(12) . . ?
C224 C223 Ir2 77.7(10) . 1_655 ?
C222 C223 Ir2 70.6(9) . 1_655 ?
C228 C223 Ir2 118.0(12) . 1_655 ?
Ir1 C223 Ir2 116.7(7) . 1_655 ?
C225 C224 C223 108.0(14) . . ?
C225 C224 C229 125.1(16) . . ?
C223 C224 C229 126.7(16) . . ?
C225 C224 Ir1 70.8(12) . . ?
C223 C224 Ir1 71.6(9) . . ?
C229 C224 Ir1 126.8(13) . . ?
C225 C224 Ir2 74.2(12) . 1_655 ?
C223 C224 Ir2 66.2(9) . 1_655 ?
C229 C224 Ir2 121.6(12) . 1_655 ?
Ir1 C224 Ir2 111.5(7) . 1_655 ?
C224 C225 C221 109.3(14) . . ?
C224 C225 C230 125.8(17) . . ?
C221 C225 C230 124.9(16) . . ?
C224 C225 Ir1 71.3(11) . . ?
C221 C225 Ir1 71.1(10) . . ?
C230 C225 Ir1 124.6(14) . . ?
C224 C225 Ir2 71.7(12) . 1_655 ?
C221 C225 Ir2 69.0(10) . 1_655 ?
C230 C225 Ir2 124.8(14) . 1_655 ?
Ir1 C225 Ir2 110.5(7) . 1_655 ?
C221 C226 H22A 109.5 . . ?
C221 C226 H22B 109.5 . . ?
H22A C226 H22B 109.5 . . ?
C221 C226 H22C 109.5 . . ?
H22A C226 H22C 109.5 . . ?
H22B C226 H22C 109.5 . . ?
C222 C227 H22D 109.5 . . ?
C222 C227 H22E 109.5 . . ?
H22D C227 H22E 109.5 . . ?
C222 C227 H22F 109.5 . . ?
H22D C227 H22F 109.5 . . ?
H22E C227 H22F 109.5 . . ?
C223 C228 H22G 109.5 . . ?
C223 C228 H22H 109.5 . . ?
H22G C228 H22H 109.5 . . ?
C223 C228 H22I 109.5 . . ?
H22G C228 H22I 109.5 . . ?
H22H C228 H22I 109.5 . . ?
C224 C229 H22J 109.5 . . ?
C224 C229 H22K 109.5 . . ?
H22J C229 H22K 109.5 . . ?
C224 C229 H22L 109.5 . . ?
H22J C229 H22L 109.5 . . ?
H22K C229 H22L 109.5 . . ?
C225 C230 H23A 109.5 . . ?
C225 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C225 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
F5 P1 F3 178.5(8) . . ?
F5 P1 F2 90.4(7) . . ?
F3 P1 F2 90.9(7) . . ?
F5 P1 F1 88.8(7) . . ?
F3 P1 F1 91.9(7) . . ?
F2 P1 F1 91.7(6) . . ?
F5 P1 F4 92.7(7) . . ?
F3 P1 F4 86.0(6) . . ?
F2 P1 F4 176.6(8) . . ?
F1 P1 F4 90.0(6) . . ?
F5 P1 F6 90.8(7) . . ?
F3 P1 F6 88.4(8) . . ?
F2 P1 F6 88.8(7) . . ?
F1 P1 F6 179.4(8) . . ?
F4 P1 F6 89.5(6) . . ?
F25 P21 F22 84.9(13) . . ?
F25 P21 F23 179.1(16) . . ?
F22 P21 F23 95.9(15) . . ?
F25 P21 F24 93.7(13) . . ?
F22 P21 F24 177.3(14) . . ?
F23 P21 F24 85.6(13) . . ?
F25 P21 F21 90.0(13) . . ?
F22 P21 F21 89.5(11) . . ?
F23 P21 F21 89.5(14) . . ?
F24 P21 F21 92.8(12) . . ?
F25 P21 F26 87.2(13) . . ?
F22 P21 F26 90.8(12) . . ?
F23 P21 F26 93.3(13) . . ?
F24 P21 F26 86.9(12) . . ?
F21 P21 F26 177.1(16) . . ?

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
C2 Ir2 C1 C5 117.1(8) . . . . ?
C4 Ir2 C1 C5 38.1(6) . . . . ?
C3 Ir2 C1 C5 80.3(6) . . . . ?
C23 Ir2 C1 C5 -171(4) 1_455 . . . ?
C24 Ir2 C1 C5 -70.2(17) 1_455 . . . ?
C222 Ir2 C1 C5 178.5(16) 1_455 . . . ?
C223 Ir2 C1 C5 -64(2) 1_455 . . . ?
C221 Ir2 C1 C5 -154.8(9) 1_455 . . . ?
C22 Ir2 C1 C5 -167.5(11) 1_455 . . . ?
C25 Ir2 C1 C5 -97.8(10) 1_455 . . . ?
C5 Ir2 C1 C2 -117.1(8) . . . . ?
C4 Ir2 C1 C2 -79.0(6) . . . . ?
C3 Ir2 C1 C2 -36.8(6) . . . . ?
C23 Ir2 C1 C2 71(4) 1_455 . . . ?
C24 Ir2 C1 C2 172.7(17) 1_455 . . . ?
C222 Ir2 C1 C2 61.4(17) 1_455 . . . ?
C223 Ir2 C1 C2 179(2) 1_455 . . . ?
C221 Ir2 C1 C2 88.1(8) 1_455 . . . ?
C22 Ir2 C1 C2 75.4(11) 1_455 . . . ?
C25 Ir2 C1 C2 145.1(9) 1_455 . . . ?
C5 Ir2 C1 C6 122.7(11) . . . . ?
C2 Ir2 C1 C6 -120.2(11) . . . . ?
C4 Ir2 C1 C6 160.8(9) . . . . ?
C3 Ir2 C1 C6 -157.0(9) . . . . ?
C23 Ir2 C1 C6 -49(4) 1_455 . . . ?
C24 Ir2 C1 C6 52(2) 1_455 . . . ?
C222 Ir2 C1 C6 -59(2) 1_455 . . . ?
C223 Ir2 C1 C6 59(3) 1_455 . . . ?
C221 Ir2 C1 C6 -32.1(12) 1_455 . . . ?
C22 Ir2 C1 C6 -44.8(14) 1_455 . . . ?
C25 Ir2 C1 C6 25.0(13) 1_455 . . . ?
C5 Ir2 C1 Ir1 -57.7(6) . . . . ?
C2 Ir2 C1 Ir1 59.4(5) . . . . ?
C4 Ir2 C1 Ir1 -19.6(6) . . . . ?
C3 Ir2 C1 Ir1 22.6(5) . . . . ?
C23 Ir2 C1 Ir1 131(4) 1_455 . . . ?
C24 Ir2 C1 Ir1 -127.9(16) 1_455 . . . ?
C222 Ir2 C1 Ir1 120.8(15) 1_455 . . . ?
C223 Ir2 C1 Ir1 -121(2) 1_455 . . . ?
C221 Ir2 C1 Ir1 147.5(6) 1_455 . . . ?
C22 Ir2 C1 Ir1 134.8(9) 1_455 . . . ?
C25 Ir2 C1 Ir1 -155.4(8) 1_455 . . . ?
C5 C1 C2 C3 -0.9(11) . . . . ?
C6 C1 C2 C3 -177.7(6) . . . . ?
Ir2 C1 C2 C3 61.0(7) . . . . ?
Ir1 C1 C2 C3 -62.2(6) . . . . ?
C5 C1 C2 Ir2 -61.9(7) . . . . ?
C6 C1 C2 Ir2 121.3(9) . . . . ?
Ir1 C1 C2 Ir2 -123.2(5) . . . . ?
C5 C1 C2 Ir1 61.3(6) . . . . ?
C6 C1 C2 Ir1 -115.5(8) . . . . ?
Ir2 C1 C2 Ir1 123.2(5) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
Ir2 C2 C3 C4 54.5(6) . . . . ?
Ir1 C2 C3 C4 -61.3(5) . . . . ?
C1 C2 C3 Ir2 -53.8(6) . . . . ?
Ir1 C2 C3 Ir2 -115.8(4) . . . . ?
C1 C2 C3 Ir1 62.0(6) . . . . ?
Ir2 C2 C3 Ir1 115.8(4) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
Ir2 C3 C4 C5 52.0(6) . . . . ?
Ir1 C3 C4 C5 -61.6(5) . . . . ?
C2 C3 C4 Ir2 -52.1(6) . . . . ?
Ir1 C3 C4 Ir2 -113.7(4) . . . . ?
C2 C3 C4 Ir1 61.5(5) . . . . ?
Ir2 C3 C4 Ir1 113.7(4) . . . . ?
C3 C4 C5 C1 -0.5(9) . . . . ?
Ir2 C4 C5 C1 55.8(7) . . . . ?
Ir1 C4 C5 C1 -62.4(6) . . . . ?
C3 C4 C5 Ir2 -56.3(6) . . . . ?
Ir1 C4 C5 Ir2 -118.2(5) . . . . ?
C3 C4 C5 Ir1 61.9(5) . . . . ?
Ir2 C4 C5 Ir1 118.2(5) . . . . ?
C2 C1 C5 C4 0.9(11) . . . . ?
C6 C1 C5 C4 177.5(7) . . . . ?
Ir2 C1 C5 C4 -62.3(7) . . . . ?
Ir1 C1 C5 C4 62.3(6) . . . . ?
C2 C1 C5 Ir2 63.2(7) . . . . ?
C6 C1 C5 Ir2 -120.2(9) . . . . ?
Ir1 C1 C5 Ir2 124.6(5) . . . . ?
C2 C1 C5 Ir1 -61.4(6) . . . . ?
C6 C1 C5 Ir1 115.2(8) . . . . ?
Ir2 C1 C5 Ir1 -124.6(5) . . . . ?
C1 Ir2 C5 C4 118.6(8) . . . . ?
C2 Ir2 C5 C4 77.8(6) . . . . ?
C3 Ir2 C5 C4 34.9(5) . . . . ?
C23 Ir2 C5 C4 -65.1(17) 1_455 . . . ?
C24 Ir2 C5 C4 -97.0(11) 1_455 . . . ?
C222 Ir2 C5 C4 -59(2) 1_455 . . . ?
C223 Ir2 C5 C4 -81.2(9) 1_455 . . . ?
C221 Ir2 C5 C4 -177.9(16) 1_455 . . . ?
C22 Ir2 C5 C4 -172(5) 1_455 . . . ?
C25 Ir2 C5 C4 -136.8(10) 1_455 . . . ?
C2 Ir2 C5 C1 -40.7(6) . . . . ?
C4 Ir2 C5 C1 -118.6(8) . . . . ?
C3 Ir2 C5 C1 -83.7(6) . . . . ?
C23 Ir2 C5 C1 176.4(16) 1_455 . . . ?
C24 Ir2 C5 C1 144.4(11) 1_455 . . . ?
C222 Ir2 C5 C1 -178(2) 1_455 . . . ?
C223 Ir2 C5 C1 160.2(9) 1_455 . . . ?
C221 Ir2 C5 C1 63.5(17) 1_455 . . . ?
C22 Ir2 C5 C1 69(5) 1_455 . . . ?
C25 Ir2 C5 C1 104.6(10) 1_455 . . . ?
C1 Ir2 C5 Ir1 56.0(6) . . . . ?
C2 Ir2 C5 Ir1 15.3(6) . . . . ?
C4 Ir2 C5 Ir1 -62.6(6) . . . . ?
C3 Ir2 C5 Ir1 -27.7(5) . . . . ?
C23 Ir2 C5 Ir1 -127.6(15) 1_455 . . . ?
C24 Ir2 C5 Ir1 -159.6(9) 1_455 . . . ?
C222 Ir2 C5 Ir1 -122(2) 1_455 . . . ?
C223 Ir2 C5 Ir1 -143.8(7) 1_455 . . . ?
C221 Ir2 C5 Ir1 119.5(15) 1_455 . . . ?
C22 Ir2 C5 Ir1 125(5) 1_455 . . . ?
C25 Ir2 C5 Ir1 160.6(8) 1_455 . . . ?
C5 C1 C6 N1 172.1(9) . . . . ?
C2 C1 C6 N1 -11.8(13) . . . . ?
Ir2 C1 C6 N1 80.5(11) . . . . ?
Ir1 C1 C6 N1 -99.1(9) . . . . ?
C5 C1 C6 O1 -5.9(12) . . . . ?
C2 C1 C6 O1 170.2(8) . . . . ?
Ir2 C1 C6 O1 -97.6(9) . . . . ?
Ir1 C1 C6 O1 82.9(8) . . . . ?
O1 C7 C8 N1 13.0(9) . . . . ?
O1 C7 C8 C9 135.5(8) . . . . ?
N1 C8 C9 C10 -54.7(13) . . . . ?
C7 C8 C9 C10 -172.0(10) . . . . ?
N1 C8 C9 C11 -177.3(9) . . . . ?
C7 C8 C9 C11 65.4(12) . . . . ?
N1 C6 O1 C7 7.9(10) . . . . ?
C1 C6 O1 C7 -174.0(7) . . . . ?
C8 C7 O1 C6 -12.4(9) . . . . ?
O1 C6 N1 C8 0.8(10) . . . . ?
C1 C6 N1 C8 -177.1(7) . . . . ?
C9 C8 N1 C6 -131.1(8) . . . . ?
C7 C8 N1 C6 -8.9(9) . . . . ?
C25 C21 C22 C23 0.0 . . . . ?
C26 C21 C22 C23 180.0 . . . . ?
Ir1 C21 C22 C23 61.3(2) . . . . ?
Ir2 C21 C22 C23 -58.4(3) 1_655 . . . ?
C25 C21 C22 C27 180.0 . . . . ?
C26 C21 C22 C27 0.0 . . . . ?
Ir1 C21 C22 C27 -118.7(2) . . . . ?
Ir2 C21 C22 C27 121.6(3) 1_655 . . . ?
C25 C21 C22 Ir1 -61.3(2) . . . . ?
C26 C21 C22 Ir1 118.7(2) . . . . ?
Ir2 C21 C22 Ir1 -119.6(4) 1_655 . . . ?
C25 C21 C22 Ir2 58.4(3) . . . 1_655 ?
C26 C21 C22 Ir2 -121.6(3) . . . 1_655 ?
Ir1 C21 C22 Ir2 119.6(4) . . . 1_655 ?
C21 C22 C23 C24 0.0 . . . . ?
C27 C22 C23 C24 180.0 . . . . ?
Ir1 C22 C23 C24 62.31(19) . . . . ?
Ir2 C22 C23 C24 -66.2(3) 1_655 . . . ?
C21 C22 C23 C28 180.0 . . . . ?
C27 C22 C23 C28 0.0 . . . . ?
Ir1 C22 C23 C28 -117.69(19) . . . . ?
Ir2 C22 C23 C28 113.8(3) 1_655 . . . ?
C21 C22 C23 Ir1 -62.31(19) . . . . ?
C27 C22 C23 Ir1 117.69(19) . . . . ?
Ir2 C22 C23 Ir1 -128.5(4) 1_655 . . . ?
C21 C22 C23 Ir2 66.2(3) . . . 1_655 ?
C27 C22 C23 Ir2 -113.8(3) . . . 1_655 ?
Ir1 C22 C23 Ir2 128.5(4) . . . 1_655 ?
C22 C23 C24 C25 0.0 . . . . ?
C28 C23 C24 C25 180.0 . . . . ?
Ir1 C23 C24 C25 62.6(2) . . . . ?
Ir2 C23 C24 C25 -70.6(4) 1_655 . . . ?
C22 C23 C24 C29 180.0 . . . . ?
C28 C23 C24 C29 0.0 . . . . ?
Ir1 C23 C24 C29 -117.4(2) . . . . ?
Ir2 C23 C24 C29 109.4(4) 1_655 . . . ?
C22 C23 C24 Ir1 -62.6(2) . . . . ?
C28 C23 C24 Ir1 117.4(2) . . . . ?
Ir2 C23 C24 Ir1 -133.2(4) 1_655 . . . ?
C22 C23 C24 Ir2 70.6(4) . . . 1_655 ?
C28 C23 C24 Ir2 -109.4(4) . . . 1_655 ?
Ir1 C23 C24 Ir2 133.2(4) . . . 1_655 ?
C22 C21 C25 C24 0.0 . . . . ?
C26 C21 C25 C24 180.0 . . . . ?
Ir1 C21 C25 C24 -60.8(2) . . . . ?
Ir2 C21 C25 C24 57.6(3) 1_655 . . . ?
C22 C21 C25 C30 180.0 . . . . ?
C26 C21 C25 C30 0.0 . . . . ?
Ir1 C21 C25 C30 119.2(2) . . . . ?
Ir2 C21 C25 C30 -122.4(3) 1_655 . . . ?
C22 C21 C25 Ir1 60.8(2) . . . . ?
C26 C21 C25 Ir1 -119.2(2) . . . . ?
Ir2 C21 C25 Ir1 118.5(4) 1_655 . . . ?
C22 C21 C25 Ir2 -57.6(3) . . . 1_655 ?
C26 C21 C25 Ir2 122.4(3) . . . 1_655 ?
Ir1 C21 C25 Ir2 -118.5(4) . . . 1_655 ?
C23 C24 C25 C21 0.0 . . . . ?
C29 C24 C25 C21 180.0 . . . . ?
Ir1 C24 C25 C21 61.6(2) . . . . ?
Ir2 C24 C25 C21 -64.8(3) 1_655 . . . ?
C23 C24 C25 C30 180.0 . . . . ?
C29 C24 C25 C30 0.0 . . . . ?
Ir1 C24 C25 C30 -118.4(2) . . . . ?
Ir2 C24 C25 C30 115.2(3) 1_655 . . . ?
C23 C24 C25 Ir1 -61.6(2) . . . . ?
C29 C24 C25 Ir1 118.4(2) . . . . ?
Ir2 C24 C25 Ir1 -126.4(4) 1_655 . . . ?
C23 C24 C25 Ir2 64.8(3) . . . 1_655 ?
C29 C24 C25 Ir2 -115.2(3) . . . 1_655 ?
Ir1 C24 C25 Ir2 126.4(4) . . . 1_655 ?
C225 C221 C222 C223 1.0(19) . . . . ?
C226 C221 C222 C223 -177.7(17) . . . . ?
Ir1 C221 C222 C223 61.8(10) . . . . ?
Ir2 C221 C222 C223 -64.8(11) 1_655 . . . ?
C225 C221 C222 C227 176.9(16) . . . . ?
C226 C221 C222 C227 -2(3) . . . . ?
Ir1 C221 C222 C227 -122.3(17) . . . . ?
Ir2 C221 C222 C227 111.1(17) 1_655 . . . ?
C225 C221 C222 Ir1 -60.9(13) . . . . ?
C226 C221 C222 Ir1 120.5(17) . . . . ?
Ir2 C221 C222 Ir1 -126.6(6) 1_655 . . . ?
C225 C221 C222 Ir2 65.8(14) . . . 1_655 ?
C226 C221 C222 Ir2 -112.9(17) . . . 1_655 ?
Ir1 C221 C222 Ir2 126.6(6) . . . 1_655 ?
C221 C222 C223 C224 -1.6(17) . . . . ?
C227 C222 C223 C224 -177.9(15) . . . . ?
Ir1 C222 C223 C224 59.9(12) . . . . ?
Ir2 C222 C223 C224 -69.4(12) 1_655 . . . ?
C221 C222 C223 C228 178.8(16) . . . . ?
C227 C222 C223 C228 3(3) . . . . ?
Ir1 C222 C223 C228 -119.7(17) . . . . ?
Ir2 C222 C223 C228 111.0(17) 1_655 . . . ?
C221 C222 C223 Ir1 -61.5(11) . . . . ?
C227 C222 C223 Ir1 122.2(15) . . . . ?
Ir2 C222 C223 Ir1 -129.3(6) 1_655 . . . ?
C221 C222 C223 Ir2 67.8(11) . . . 1_655 ?
C227 C222 C223 Ir2 -108.5(15) . . . 1_655 ?
Ir1 C222 C223 Ir2 129.3(6) . . . 1_655 ?
C222 C223 C224 C225 2(2) . . . . ?
C228 C223 C224 C225 -178.7(17) . . . . ?
Ir1 C223 C224 C225 61.8(15) . . . . ?
Ir2 C223 C224 C225 -62.9(16) 1_655 . . . ?
C222 C223 C224 C229 177.3(17) . . . . ?
C228 C223 C224 C229 -3(3) . . . . ?
Ir1 C223 C224 C229 -122.6(19) . . . . ?
Ir2 C223 C224 C229 112.7(18) 1_655 . . . ?
C222 C223 C224 Ir1 -60.1(11) . . . . ?
C228 C223 C224 Ir1 119.5(17) . . . . ?
Ir2 C223 C224 Ir1 -124.7(6) 1_655 . . . ?
C222 C223 C224 Ir2 64.6(11) . . . 1_655 ?
C228 C223 C224 Ir2 -115.8(17) . . . 1_655 ?
Ir1 C223 C224 Ir2 124.7(6) . . . 1_655 ?
C223 C224 C225 C221 -1(3) . . . . ?
C229 C224 C225 C221 -176.8(16) . . . . ?
Ir1 C224 C225 C221 61.2(15) . . . . ?
Ir2 C224 C225 C221 -59.0(15) 1_655 . . . ?
C223 C224 C225 C230 178.0(17) . . . . ?
C229 C224 C225 C230 2(4) . . . . ?
Ir1 C224 C225 C230 -120(2) . . . . ?
Ir2 C224 C225 C230 120(2) 1_655 . . . ?
C223 C224 C225 Ir1 -62.3(13) . . . . ?
C229 C224 C225 Ir1 122(2) . . . . ?
Ir2 C224 C225 Ir1 -120.2(5) 1_655 . . . ?
C223 C224 C225 Ir2 57.8(13) . . . 1_655 ?
C229 C224 C225 Ir2 -118(2) . . . 1_655 ?
Ir1 C224 C225 Ir2 120.2(5) . . . 1_655 ?
C222 C221 C225 C224 0(2) . . . . ?
C226 C221 C225 C224 178.7(17) . . . . ?
Ir1 C221 C225 C224 -61.3(16) . . . . ?
Ir2 C221 C225 C224 60.6(16) 1_655 . . . ?
C222 C221 C225 C230 -179.1(17) . . . . ?
C226 C221 C225 C230 0(3) . . . . ?
Ir1 C221 C225 C230 120(2) . . . . ?
Ir2 C221 C225 C230 -119(2) 1_655 . . . ?
C222 C221 C225 Ir1 61.4(12) . . . . ?
C226 C221 C225 Ir1 -120.0(19) . . . . ?
Ir2 C221 C225 Ir1 121.9(6) 1_655 . . . ?
C222 C221 C225 Ir2 -60.5(12) . . . 1_655 ?
C226 C221 C225 Ir2 118.1(19) . . . 1_655 ?
Ir1 C221 C225 Ir2 -121.9(6) . . . 1_655 ?

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.089

