# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_complex_2A
_database_code_depnum_ccdc_archive 'CCDC 1558347'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H39 Cl3 F6 Ir N2 P'
_chemical_formula_weight         859.14

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'
F F 0.0171 0.0103 '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'
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'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P2(1)/C

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

_cell_length_a                   14.8188(10)
_cell_length_b                   11.4372(8)
_cell_length_c                   21.0960(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0610(10)
_cell_angle_gamma                90.00
_cell_volume                     3399.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8399
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      28.31

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    4.266
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25243
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         28.31
_reflns_number_total             8399
_reflns_number_gt                5724
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0460P)²+4.2232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8399
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.190257(11) 0.252493(14) 0.329853(8) 0.03283(7) Uani 1 1 d . . .
Cl1 Cl 0.07926(9) 0.09519(11) 0.31865(7) 0.0516(3) Uani 1 1 d . . .
P1 P 0.24915(13) 0.91082(14) 0.05037(8) 0.0594(4) Uani 1 1 d . . .
Cl2 Cl 0.23902(17) 0.4923(3) 0.16857(14) 0.1451(11) Uani 1 1 d . . .
Cl3 Cl 0.0902(2) 0.5600(2) 0.05306(13) 0.1297(9) Uani 1 1 d . . .
N2 N 0.1172(3) 0.2653(3) 0.2278(2) 0.0370(8) Uani 1 1 d . . .
C7 C 0.3649(3) 0.1021(4) 0.3172(2) 0.0373(10) Uani 1 1 d . . .
C2 C 0.0935(4) 0.1703(4) 0.1224(2) 0.0476(12) Uani 1 1 d . . .
H2 H 0.1130 0.1156 0.0968 0.057 Uiso 1 1 calc R . .
C22 C 0.1809(4) 0.4318(4) 0.3633(2) 0.0441(11) Uani 1 1 d . . .
C19 C 0.2918(4) 0.3035(5) 0.4255(2) 0.0551(14) Uani 1 1 d . . .
N1 N 0.2703(2) 0.1468(3) 0.28526(17) 0.0327(8) Uani 1 1 d . . .
C14 C 0.2653(6) -0.1548(6) 0.3086(4) 0.095(2) Uani 1 1 d . . .
H14A H 0.2570 -0.1164 0.2667 0.143 Uiso 1 1 calc R . .
H14B H 0.2070 -0.1919 0.3081 0.143 Uiso 1 1 calc R . .
H14C H 0.3144 -0.2127 0.3157 0.143 Uiso 1 1 calc R . .
C23 C 0.2780(4) 0.3994(4) 0.3798(2) 0.0484(12) Uani 1 1 d . . .
F5 F 0.2336(6) 0.9012(5) -0.0245(2) 0.168(3) Uani 1 1 d . . .
C12 C 0.4416(3) 0.1608(4) 0.3063(2) 0.0443(11) Uani 1 1 d . . .
C4 C -0.0136(4) 0.3157(5) 0.1338(3) 0.0518(13) Uani 1 1 d . . .
H4 H -0.0670 0.3620 0.1158 0.062 Uiso 1 1 calc R . .
C6 C 0.2310(3) 0.1256(4) 0.2226(2) 0.0368(10) Uani 1 1 d . . .
H6 H 0.2577 0.0725 0.2002 0.044 Uiso 1 1 calc R . .
C13 C 0.2930(4) -0.0657(5) 0.3643(3) 0.0592(15) Uani 1 1 d . . .
H13 H 0.2394 -0.0119 0.3579 0.071 Uiso 1 1 calc R . .
C24 C 0.3540(5) 0.4675(6) 0.3650(4) 0.090(2) Uani 1 1 d . . .
H24A H 0.3744 0.5294 0.3970 0.135 Uiso 1 1 calc R . .
H24B H 0.3302 0.5002 0.3210 0.135 Uiso 1 1 calc R . .
H24C H 0.4067 0.4171 0.3673 0.135 Uiso 1 1 calc R . .
C16 C 0.4291(4) 0.2585(4) 0.2554(3) 0.0544(13) Uani 1 1 d . . .
H16 H 0.3672 0.2951 0.2491 0.065 Uiso 1 1 calc R . .
F4 F 0.2725(8) 0.7843(5) 0.0589(4) 0.206(4) Uani 1 1 d . . .
C8 C 0.3770(4) 0.0050(4) 0.3598(3) 0.0479(12) Uani 1 1 d . . .
C5 C 0.0388(3) 0.3272(4) 0.1998(2) 0.0452(11) Uani 1 1 d . . .
H5 H 0.0188 0.3803 0.2260 0.054 Uiso 1 1 calc R . .
C28 C 0.3865(6) 0.2479(6) 0.4618(4) 0.096(3) Uani 1 1 d . . .
H28A H 0.4129 0.2848 0.5044 0.145 Uiso 1 1 calc R . .
H28B H 0.4291 0.2577 0.4359 0.145 Uiso 1 1 calc R . .
H28C H 0.3777 0.1661 0.4680 0.145 Uiso 1 1 calc R . .
C21 C 0.1341(4) 0.3534(5) 0.3955(3) 0.0515(13) Uani 1 1 d . . .
C3 C 0.0133(4) 0.2357(5) 0.0949(3) 0.0572(15) Uani 1 1 d . . .
H3 H -0.0223 0.2259 0.0504 0.069 Uiso 1 1 calc R . .
C1 C 0.1447(3) 0.1869(4) 0.1887(2) 0.0369(10) Uani 1 1 d . . .
C20 C 0.2045(5) 0.2749(5) 0.4350(3) 0.0562(15) Uani 1 1 d . . .
C11 C 0.5313(4) 0.1243(5) 0.3430(3) 0.0616(15) Uani 1 1 d . . .
H11 H 0.5837 0.1636 0.3383 0.074 Uiso 1 1 calc R . .
F1 F 0.2289(6) 1.0423(4) 0.0445(3) 0.195(3) Uani 1 1 d . . .
C10 C 0.5454(4) 0.0324(6) 0.3860(3) 0.0714(18) Uani 1 1 d . . .
H10 H 0.6068 0.0098 0.4098 0.086 Uiso 1 1 calc R . .
C18 C 0.5055(4) 0.3535(6) 0.2758(3) 0.0722(18) Uani 1 1 d . . .
H18A H 0.5085 0.3835 0.3189 0.108 Uiso 1 1 calc R . .
H18B H 0.4899 0.4158 0.2437 0.108 Uiso 1 1 calc R . .
H18C H 0.5659 0.3209 0.2775 0.108 Uiso 1 1 calc R . .
C17 C 0.4298(6) 0.2070(7) 0.1880(3) 0.087(2) Uani 1 1 d . . .
H17A H 0.4912 0.1742 0.1926 0.131 Uiso 1 1 calc R . .
H17B H 0.4163 0.2677 0.1550 0.131 Uiso 1 1 calc R . .
H17C H 0.3824 0.1469 0.1745 0.131 Uiso 1 1 calc R . .
C29 C 0.1554(7) 0.6029(8) 0.1310(4) 0.115(3) Uani 1 1 d . . .
H29A H 0.1138 0.6168 0.1579 0.138 Uiso 1 1 calc R . .
H29B H 0.1883 0.6753 0.1286 0.138 Uiso 1 1 calc R . .
C25 C 0.1387(5) 0.5355(5) 0.3227(3) 0.0738(19) Uani 1 1 d . . .
H25A H 0.0707 0.5292 0.3085 0.111 Uiso 1 1 calc R . .
H25B H 0.1603 0.5394 0.2843 0.111 Uiso 1 1 calc R . .
H25C H 0.1576 0.6050 0.3490 0.111 Uiso 1 1 calc R . .
C9 C 0.4698(4) -0.0267(5) 0.3943(3) 0.0650(16) Uani 1 1 d . . .
H9 H 0.4806 -0.0895 0.4237 0.078 Uiso 1 1 calc R . .
F2 F 0.2712(6) 0.9263(5) 0.1251(2) 0.184(3) Uani 1 1 d . . .
C15 C 0.3101(6) -0.1257(7) 0.4318(4) 0.105(3) Uani 1 1 d . . .
H15A H 0.2508 -0.1536 0.4355 0.157 Uiso 1 1 calc R . .
H15B H 0.3376 -0.0709 0.4669 0.157 Uiso 1 1 calc R . .
H15C H 0.3526 -0.1905 0.4353 0.157 Uiso 1 1 calc R . .
F3 F 0.1483(4) 0.8923(10) 0.0441(5) 0.270(5) Uani 1 1 d . . .
C26 C 0.0329(5) 0.3615(7) 0.3950(4) 0.094(2) Uani 1 1 d . . .
H26A H 0.0272 0.4217 0.4252 0.142 Uiso 1 1 calc R . .
H26B H 0.0136 0.2880 0.4086 0.142 Uiso 1 1 calc R . .
H26C H -0.0070 0.3801 0.3508 0.142 Uiso 1 1 calc R . .
C27 C 0.1876(7) 0.1832(6) 0.4807(3) 0.099(3) Uani 1 1 d . . .
H27A H 0.2403 0.1300 0.4929 0.149 Uiso 1 1 calc R . .
H27B H 0.1305 0.1412 0.4585 0.149 Uiso 1 1 calc R . .
H27C H 0.1813 0.2198 0.5201 0.149 Uiso 1 1 calc R . .
F6 F 0.3493(5) 0.9296(11) 0.0552(5) 0.261(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 N2 2.094(4) . ?
Ir1 N1 2.108(3) . ?
Ir1 C21 2.158(5) . ?
Ir1 C20 2.178(5) . ?
Ir1 C23 2.185(5) . ?
Ir1 C22 2.187(4) . ?
Ir1 C19 2.189(5) . ?
Ir1 Cl1 2.3994(12) . ?
P1 F6 1.471(7) . ?
P1 F3 1.474(6) . ?
P1 F4 1.486(5) . ?
P1 F2 1.518(5) . ?
P1 F5 1.528(5) . ?
P1 F1 1.531(5) . ?
Cl2 C29 1.776(9) . ?
Cl3 C29 1.701(8) . ?
N2 C5 1.332(6) . ?
N2 C1 1.364(6) . ?
C7 C12 1.400(6) . ?
C7 C8 1.405(6) . ?
C7 N1 1.448(5) . ?
C2 C3 1.371(7) . ?
C2 C1 1.382(6) . ?
C22 C23 1.421(7) . ?
C22 C21 1.427(7) . ?
C22 C25 1.483(7) . ?
C19 C20 1.408(9) . ?
C19 C23 1.432(8) . ?
C19 C28 1.515(8) . ?
N1 C6 1.291(5) . ?
C14 C13 1.513(9) . ?
C23 C24 1.481(8) . ?
C12 C11 1.380(7) . ?
C12 C16 1.520(7) . ?
C4 C3 1.368(8) . ?
C4 C5 1.374(7) . ?
C6 C1 1.439(6) . ?
C13 C8 1.512(8) . ?
C13 C15 1.529(8) . ?
C16 C18 1.531(7) . ?
C16 C17 1.541(9) . ?
C8 C9 1.389(7) . ?
C21 C20 1.432(8) . ?
C21 C26 1.499(8) . ?
C20 C27 1.497(8) . ?
C11 C10 1.360(8) . ?
C10 C9 1.366(8) . ?

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
N2 Ir1 N1 76.36(14) . . ?
N2 Ir1 C21 116.29(18) . . ?
N1 Ir1 C21 167.24(17) . . ?
N2 Ir1 C20 153.5(2) . . ?
N1 Ir1 C20 129.2(2) . . ?
C21 Ir1 C20 38.6(2) . . ?
N2 Ir1 C23 118.88(17) . . ?
N1 Ir1 C23 108.86(17) . . ?
C21 Ir1 C23 64.5(2) . . ?
C20 Ir1 C23 64.1(2) . . ?
N2 Ir1 C22 101.66(15) . . ?
N1 Ir1 C22 141.49(17) . . ?
C21 Ir1 C22 38.34(19) . . ?
C20 Ir1 C22 63.67(19) . . ?
C23 Ir1 C22 37.93(18) . . ?
N2 Ir1 C19 156.6(2) . . ?
N1 Ir1 C19 104.08(18) . . ?
C21 Ir1 C19 63.8(2) . . ?
C20 Ir1 C19 37.6(2) . . ?
C23 Ir1 C19 38.2(2) . . ?
C22 Ir1 C19 63.05(19) . . ?
N2 Ir1 Cl1 80.27(11) . . ?
N1 Ir1 Cl1 89.40(10) . . ?
C21 Ir1 Cl1 94.30(15) . . ?
C20 Ir1 Cl1 92.04(17) . . ?
C23 Ir1 Cl1 155.68(14) . . ?
C22 Ir1 Cl1 128.65(14) . . ?
C19 Ir1 Cl1 123.02(18) . . ?
F6 P1 F3 178.8(6) . . ?
F6 P1 F4 86.7(6) . . ?
F3 P1 F4 93.6(6) . . ?
F6 P1 F2 91.3(5) . . ?
F3 P1 F2 89.8(5) . . ?
F4 P1 F2 91.2(4) . . ?
F6 P1 F5 84.7(5) . . ?
F3 P1 F5 94.2(5) . . ?
F4 P1 F5 90.6(3) . . ?
F2 P1 F5 175.5(5) . . ?
F6 P1 F1 91.7(6) . . ?
F3 P1 F1 88.0(5) . . ?
F4 P1 F1 177.3(5) . . ?
F2 P1 F1 86.7(3) . . ?
F5 P1 F1 91.4(3) . . ?
C5 N2 C1 117.7(4) . . ?
C5 N2 Ir1 126.5(3) . . ?
C1 N2 Ir1 114.8(3) . . ?
C12 C7 C8 122.4(4) . . ?
C12 C7 N1 118.2(4) . . ?
C8 C7 N1 119.3(4) . . ?
C3 C2 C1 119.0(5) . . ?
C23 C22 C21 108.9(4) . . ?
C23 C22 C25 124.3(5) . . ?
C21 C22 C25 126.7(5) . . ?
C23 C22 Ir1 70.9(3) . . ?
C21 C22 Ir1 69.7(3) . . ?
C25 C22 Ir1 128.4(4) . . ?
C20 C19 C23 109.2(5) . . ?
C20 C19 C28 125.4(6) . . ?
C23 C19 C28 125.3(7) . . ?
C20 C19 Ir1 70.8(3) . . ?
C23 C19 Ir1 70.7(3) . . ?
C28 C19 Ir1 128.2(4) . . ?
C6 N1 C7 118.3(4) . . ?
C6 N1 Ir1 115.3(3) . . ?
C7 N1 Ir1 126.4(3) . . ?
C22 C23 C19 106.7(5) . . ?
C22 C23 C24 126.2(6) . . ?
C19 C23 C24 125.9(6) . . ?
C22 C23 Ir1 71.1(3) . . ?
C19 C23 Ir1 71.0(3) . . ?
C24 C23 Ir1 132.9(4) . . ?
C11 C12 C7 116.9(5) . . ?
C11 C12 C16 120.3(5) . . ?
C7 C12 C16 122.8(4) . . ?
C3 C4 C5 119.6(5) . . ?
N1 C6 C1 117.8(4) . . ?
C8 C13 C14 110.0(5) . . ?
C8 C13 C15 113.4(5) . . ?
C14 C13 C15 110.3(6) . . ?
C12 C16 C18 113.9(5) . . ?
C12 C16 C17 109.6(5) . . ?
C18 C16 C17 108.4(5) . . ?
C9 C8 C7 116.8(5) . . ?
C9 C8 C13 121.9(5) . . ?
C7 C8 C13 121.2(4) . . ?
N2 C5 C4 122.7(5) . . ?
C22 C21 C20 107.3(5) . . ?
C22 C21 C26 126.2(5) . . ?
C20 C21 C26 126.1(6) . . ?
C22 C21 Ir1 72.0(3) . . ?
C20 C21 Ir1 71.5(3) . . ?
C26 C21 Ir1 127.8(4) . . ?
C4 C3 C2 119.1(5) . . ?
N2 C1 C2 121.9(4) . . ?
N2 C1 C6 113.9(4) . . ?
C2 C1 C6 124.2(4) . . ?
C19 C20 C21 107.9(5) . . ?
C19 C20 C27 126.8(6) . . ?
C21 C20 C27 125.3(6) . . ?
C19 C20 Ir1 71.6(3) . . ?
C21 C20 Ir1 69.9(3) . . ?
C27 C20 Ir1 126.2(4) . . ?
C10 C11 C12 122.1(5) . . ?
C11 C10 C9 120.3(5) . . ?
Cl3 C29 Cl2 109.5(5) . . ?
C10 C9 C8 121.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.920
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.131
####################################################################### 
# 
# 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_complex_2B
_database_code_depnum_ccdc_archive 'CCDC 1558348'
_audit_update_record             
;
2017-06-25 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H43 Cl F6 Ir N2 P'
_chemical_formula_weight         912.37

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'
F F 0.0171 0.0103 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   23.899(2)
_cell_length_b                   18.6385(17)
_cell_length_c                   21.6505(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.431(3)
_cell_angle_gamma                90.00
_cell_volume                     8914.4(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4129
_cell_measurement_theta_min      2.411
_cell_measurement_theta_max      20.529

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3632
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3894
_exptl_absorpt_correction_T_max  0.6333
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21939
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.1419
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7850
_reflns_number_gt                3825
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0157P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7850
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.214595(19) 0.48007(2) 0.552735(16) 0.05821(17) Uani 1 1 d . . .
Cl1 Cl 0.13859(14) 0.38918(14) 0.52396(13) 0.0845(9) Uani 1 1 d . . .
F1 F 0.3475(16) 0.1887(19) 0.8302(14) 0.163(15) Uani 0.52(4) 1 d P A 1
F2 F 0.2543(13) 0.219(2) 0.6836(10) 0.135(11) Uani 0.52(4) 1 d P A 1
F3 F 0.2495(11) 0.2110(18) 0.7846(11) 0.116(10) Uani 0.52(4) 1 d P A 1
F4 F 0.284(2) 0.1232(12) 0.7420(17) 0.166(14) Uani 0.52(4) 1 d P A 1
F5 F 0.3532(12) 0.1960(19) 0.7315(13) 0.141(12) Uani 0.52(4) 1 d P A 1
F6 F 0.3115(17) 0.2858(10) 0.7631(12) 0.120(11) Uani 0.52(4) 1 d P A 1
F1' F 0.3417(17) 0.1349(14) 0.7820(16) 0.134(13) Uani 0.48(4) 1 d P A 2
F2' F 0.254(2) 0.2654(17) 0.7363(16) 0.163(15) Uani 0.48(4) 1 d P A 2
F3' F 0.2512(12) 0.155(2) 0.7662(17) 0.148(15) Uani 0.48(4) 1 d P A 2
F4' F 0.2806(17) 0.1798(16) 0.6831(12) 0.135(12) Uani 0.48(4) 1 d P A 2
F5' F 0.3518(15) 0.250(2) 0.7507(13) 0.144(14) Uani 0.48(4) 1 d P A 2
F6' F 0.3233(18) 0.2249(19) 0.8339(15) 0.154(15) Uani 0.48(4) 1 d P A 2
N1 N 0.2130(4) 0.4783(4) 0.4544(3) 0.062(2) Uani 1 1 d . . .
N2 N 0.2716(4) 0.3934(4) 0.5531(4) 0.063(2) Uani 1 1 d . . .
P1 P 0.3014(2) 0.2034(2) 0.75757(16) 0.0905(11) Uani 1 1 d . . .
C1 C 0.2387(5) 0.4254(5) 0.4399(5) 0.068(3) Uani 1 1 d . . .
H1 H 0.2359 0.4182 0.3963 0.081 Uiso 1 1 calc R . .
C2 C 0.2724(5) 0.3767(5) 0.4924(5) 0.064(3) Uani 1 1 d . . .
C3 C 0.3052(5) 0.3188(6) 0.4831(6) 0.077(3) Uani 1 1 d . . .
H3 H 0.3065 0.3089 0.4416 0.093 Uiso 1 1 calc R . .
C4 C 0.3356(5) 0.2771(6) 0.5381(6) 0.086(4) Uani 1 1 d . . .
H4 H 0.3582 0.2382 0.5338 0.104 Uiso 1 1 calc R . .
C5 C 0.3334(5) 0.2912(6) 0.5975(6) 0.090(4) Uani 1 1 d . . .
H5 H 0.3536 0.2623 0.6343 0.108 Uiso 1 1 calc R . .
C6 C 0.3005(5) 0.3495(6) 0.6032(5) 0.077(3) Uani 1 1 d . . .
H6 H 0.2984 0.3586 0.6445 0.093 Uiso 1 1 calc R . .
C7 C 0.1891(7) 0.5357(5) 0.4024(5) 0.071(3) Uani 1 1 d . . .
C8 C 0.2324(7) 0.5772(6) 0.3919(5) 0.078(4) Uani 1 1 d . . .
C9 C 0.2097(7) 0.6306(6) 0.3428(5) 0.088(4) Uani 1 1 d . . .
H9 H 0.2364 0.6622 0.3350 0.106 Uiso 1 1 calc R . .
C10 C 0.1506(8) 0.6367(6) 0.3074(6) 0.090(4) Uani 1 1 d . . .
H10 H 0.1379 0.6711 0.2738 0.108 Uiso 1 1 calc R . .
C11 C 0.1070(7) 0.5955(7) 0.3173(5) 0.094(4) Uani 1 1 d . . .
H11 H 0.0661 0.6033 0.2921 0.112 Uiso 1 1 calc R . .
C12 C 0.1257(7) 0.5406(6) 0.3670(5) 0.081(4) Uani 1 1 d . . .
C13 C 0.2990(6) 0.5714(6) 0.4304(5) 0.077(3) Uani 1 1 d . . .
H13 H 0.3050 0.5442 0.4712 0.093 Uiso 1 1 calc R . .
C14 C 0.3326(6) 0.6439(6) 0.4521(5) 0.108(4) Uani 1 1 d . . .
H14A H 0.3308 0.6701 0.4132 0.162 Uiso 1 1 calc R . .
H14B H 0.3741 0.6351 0.4802 0.162 Uiso 1 1 calc R . .
H14C H 0.3137 0.6714 0.4763 0.162 Uiso 1 1 calc R . .
C15 C 0.3325(6) 0.5314(6) 0.3928(5) 0.112(4) Uani 1 1 d . . .
H15A H 0.3184 0.4827 0.3849 0.168 Uiso 1 1 calc R . .
H15B H 0.3752 0.5317 0.4191 0.168 Uiso 1 1 calc R . .
H15C H 0.3249 0.5547 0.3508 0.168 Uiso 1 1 calc R . .
C16 C 0.0835(7) 0.4915(7) 0.3795(6) 0.097(4) Uani 1 1 d . . .
H16 H 0.1016 0.4775 0.4266 0.116 Uiso 1 1 calc R . .
C17 C 0.0763(6) 0.4222(6) 0.3373(6) 0.122(5) Uani 1 1 d . . .
H17A H 0.0574 0.4337 0.2907 0.183 Uiso 1 1 calc R . .
H17B H 0.0517 0.3883 0.3489 0.183 Uiso 1 1 calc R . .
H17C H 0.1155 0.4016 0.3462 0.183 Uiso 1 1 calc R . .
C18 C 0.0204(7) 0.5212(8) 0.3668(6) 0.146(6) Uani 1 1 d . . .
H18A H 0.0239 0.5690 0.3845 0.219 Uiso 1 1 calc R . .
H18B H 0.0007 0.4911 0.3884 0.219 Uiso 1 1 calc R . .
H18C H -0.0031 0.5223 0.3196 0.219 Uiso 1 1 calc R . .
C19 C 0.2659(6) 0.5708(5) 0.6096(4) 0.059(3) Uani 1 1 d . . .
C20 C 0.2082(6) 0.5962(5) 0.5693(5) 0.061(3) Uani 1 1 d . . .
C21 C 0.1612(6) 0.5572(5) 0.5839(5) 0.070(3) Uani 1 1 d . . .
C22 C 0.1971(6) 0.5102(5) 0.6401(5) 0.066(3) Uani 1 1 d . . .
C23 C 0.2589(6) 0.5203(5) 0.6554(4) 0.067(3) Uani 1 1 d . . .
C24 C 0.3251(6) 0.5991(5) 0.6161(4) 0.062(3) Uani 1 1 d . . .
C25 C 0.3719(6) 0.5566(6) 0.6127(4) 0.077(3) Uani 1 1 d . . .
H25 H 0.3651 0.5077 0.6049 0.093 Uiso 1 1 calc R . .
C26 C 0.4274(6) 0.5837(6) 0.6205(4) 0.077(3) Uani 1 1 d . . .
H26 H 0.4575 0.5532 0.6188 0.093 Uiso 1 1 calc R . .
C27 C 0.4392(6) 0.6574(6) 0.6310(5) 0.074(3) Uani 1 1 d . . .
C28 C 0.3928(6) 0.7011(6) 0.6344(5) 0.078(3) Uani 1 1 d . . .
H28 H 0.3996 0.7499 0.6428 0.093 Uiso 1 1 calc R . .
C29 C 0.3377(6) 0.6726(5) 0.6255(4) 0.070(3) Uani 1 1 d . . .
H29 H 0.3071 0.7033 0.6257 0.084 Uiso 1 1 calc R . .
C30 C 0.4971(7) 0.6882(7) 0.6362(6) 0.085(4) Uani 1 1 d . . .
C31 C 0.4986(7) 0.7533(7) 0.6029(6) 0.099(4) Uani 1 1 d . . .
H31 H 0.4631 0.7774 0.5780 0.119 Uiso 1 1 calc R . .
C32 C 0.5550(8) 0.7804(8) 0.6086(7) 0.110(5) Uani 1 1 d . . .
H32 H 0.5557 0.8247 0.5892 0.131 Uiso 1 1 calc R . .
C33 C 0.6074(7) 0.7474(8) 0.6397(7) 0.105(4) Uani 1 1 d . . .
H33 H 0.6433 0.7646 0.6380 0.126 Uiso 1 1 calc R . .
C34 C 0.6060(7) 0.6865(8) 0.6745(6) 0.108(4) Uani 1 1 d . . .
H34 H 0.6421 0.6642 0.7008 0.130 Uiso 1 1 calc R . .
C35 C 0.5513(8) 0.6577(7) 0.6711(6) 0.100(4) Uani 1 1 d . . .
H35 H 0.5520 0.6152 0.6939 0.120 Uiso 1 1 calc R . .
C36 C 0.1916(5) 0.6550(5) 0.5157(4) 0.079(3) Uani 1 1 d . . .
H36A H 0.1870 0.6999 0.5349 0.119 Uiso 1 1 calc R . .
H36B H 0.1542 0.6427 0.4799 0.119 Uiso 1 1 calc R . .
H36C H 0.2231 0.6591 0.4986 0.119 Uiso 1 1 calc R . .
C37 C 0.0967(6) 0.5679(6) 0.5542(5) 0.096(4) Uani 1 1 d . . .
H37A H 0.0848 0.6008 0.5810 0.143 Uiso 1 1 calc R . .
H37B H 0.0765 0.5228 0.5518 0.143 Uiso 1 1 calc R . .
H37C H 0.0858 0.5871 0.5100 0.143 Uiso 1 1 calc R . .
C38 C 0.1655(5) 0.4644(5) 0.6753(5) 0.098(4) Uani 1 1 d . . .
H38A H 0.1941 0.4316 0.7052 0.146 Uiso 1 1 calc R . .
H38B H 0.1332 0.4379 0.6427 0.146 Uiso 1 1 calc R . .
H38C H 0.1493 0.4948 0.7001 0.146 Uiso 1 1 calc R . .
C39 C 0.3070(5) 0.4849(5) 0.7121(4) 0.091(4) Uani 1 1 d . . .
H39A H 0.3177 0.5147 0.7511 0.136 Uiso 1 1 calc R . .
H39B H 0.3419 0.4775 0.7013 0.136 Uiso 1 1 calc R . .
H39C H 0.2925 0.4395 0.7209 0.136 Uiso 1 1 calc R . .


_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 N2 2.111(8) . ?
Ir1 N1 2.114(6) . ?
Ir1 C22 2.161(8) . ?
Ir1 C19 2.174(9) . ?
Ir1 C21 2.192(10) . ?
Ir1 C23 2.198(8) . ?
Ir1 C20 2.209(9) . ?
Ir1 Cl1 2.386(3) . ?
F1 P1 1.56(3) . ?
F2 P1 1.59(2) . ?
F3 P1 1.566(18) . ?
F4 P1 1.56(2) . ?
F5 P1 1.55(2) . ?
F6 P1 1.552(19) . ?
F1' P1 1.56(2) . ?
F2' P1 1.56(2) . ?
F3' P1 1.56(3) . ?
F4' P1 1.56(2) . ?
F5' P1 1.54(3) . ?
F6' P1 1.58(3) . ?
N1 C1 1.263(11) . ?
N1 C7 1.501(12) . ?
N2 C6 1.323(11) . ?
N2 C2 1.359(10) . ?
C1 C2 1.438(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(13) . ?
C3 C4 1.375(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.334(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.378(14) . ?
C7 C12 1.414(15) . ?
C8 C9 1.406(14) . ?
C8 C13 1.494(14) . ?
C9 C10 1.330(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.428(14) . ?
C11 H11 0.9300 . ?
C12 C16 1.462(16) . ?
C13 C15 1.536(13) . ?
C13 C14 1.549(12) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.530(15) . ?
C16 C17 1.554(14) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.404(13) . ?
C19 C23 1.424(12) . ?
C19 C24 1.466(13) . ?
C20 C21 1.468(14) . ?
C20 C36 1.535(12) . ?
C21 C37 1.440(13) . ?
C21 C22 1.479(14) . ?
C22 C23 1.398(13) . ?
C22 C38 1.522(12) . ?
C23 C39 1.478(14) . ?
C24 C25 1.395(14) . ?
C24 C29 1.399(12) . ?
C25 C26 1.369(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.403(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(14) . ?
C27 C30 1.464(15) . ?
C28 C29 1.363(13) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.350(15) . ?
C30 C31 1.418(15) . ?
C31 C32 1.398(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.326(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(16) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
N2 Ir1 N1 75.9(3) . . ?
N2 Ir1 C22 122.4(4) . . ?
N1 Ir1 C22 161.7(4) . . ?
N2 Ir1 C19 111.6(4) . . ?
N1 Ir1 C19 111.8(3) . . ?
C22 Ir1 C19 63.8(4) . . ?
N2 Ir1 C21 162.0(4) . . ?
N1 Ir1 C21 122.0(4) . . ?
C22 Ir1 C21 39.7(4) . . ?
C19 Ir1 C21 65.5(4) . . ?
N2 Ir1 C23 101.3(4) . . ?
N1 Ir1 C23 147.2(4) . . ?
C22 Ir1 C23 37.4(3) . . ?
C19 Ir1 C23 38.0(3) . . ?
C21 Ir1 C23 65.0(4) . . ?
N2 Ir1 C20 146.5(4) . . ?
N1 Ir1 C20 101.7(3) . . ?
C22 Ir1 C20 63.5(3) . . ?
C19 Ir1 C20 37.4(3) . . ?
C21 Ir1 C20 39.0(3) . . ?
C23 Ir1 C20 62.5(4) . . ?
N2 Ir1 Cl1 83.3(2) . . ?
N1 Ir1 Cl1 90.4(2) . . ?
C22 Ir1 Cl1 91.8(3) . . ?
C19 Ir1 Cl1 155.4(3) . . ?
C21 Ir1 Cl1 94.1(3) . . ?
C23 Ir1 Cl1 122.1(3) . . ?
C20 Ir1 Cl1 130.1(3) . . ?
C1 N1 C7 116.8(8) . . ?
C1 N1 Ir1 116.0(6) . . ?
C7 N1 Ir1 126.9(6) . . ?
C6 N2 C2 117.1(9) . . ?
C6 N2 Ir1 127.6(7) . . ?
C2 N2 Ir1 114.8(6) . . ?
F5' P1 F5 41.6(11) . . ?
F5' P1 F6 48.8(12) . . ?
F5 P1 F6 89.6(13) . . ?
F5' P1 F4 133(2) . . ?
F5 P1 F4 91.4(19) . . ?
F6 P1 F4 171.6(16) . . ?
F5' P1 F4' 90.7(16) . . ?
F5 P1 F4' 65.2(13) . . ?
F6 P1 F4' 109.7(12) . . ?
F4 P1 F4' 63.3(13) . . ?
F5' P1 F1 85.4(14) . . ?
F5 P1 F1 89.8(17) . . ?
F6 P1 F1 93.8(15) . . ?
F4 P1 F1 94.5(15) . . ?
F4' P1 F1 144.7(18) . . ?
F5' P1 F2' 93.3(16) . . ?
F5 P1 F2' 123.3(16) . . ?
F6 P1 F2' 50.5(11) . . ?
F4 P1 F2' 123(2) . . ?
F4' P1 F2' 89.7(12) . . ?
F1 P1 F2' 125.5(19) . . ?
F5' P1 F3' 178.8(13) . . ?
F5 P1 F3' 139(2) . . ?
F6 P1 F3' 131(2) . . ?
F4 P1 F3' 47.1(13) . . ?
F4' P1 F3' 90.4(19) . . ?
F1 P1 F3' 93.4(14) . . ?
F2' P1 F3' 87.4(18) . . ?
F5' P1 F1' 95.3(18) . . ?
F5 P1 F1' 64.9(12) . . ?
F6 P1 F1' 136.3(18) . . ?
F4 P1 F1' 51.0(10) . . ?
F4' P1 F1' 91.8(16) . . ?
F1 P1 F1' 53.9(11) . . ?
F2' P1 F1' 171.3(18) . . ?
F3' P1 F1' 84.0(14) . . ?
F5' P1 F3 138.1(19) . . ?
F5 P1 F3 179.5(16) . . ?
F6 P1 F3 90.2(14) . . ?
F4 P1 F3 88.9(14) . . ?
F4' P1 F3 115.3(17) . . ?
F1 P1 F3 89.7(18) . . ?
F2' P1 F3 56.8(12) . . ?
F3' P1 F3 41.8(12) . . ?
F1' P1 F3 115.0(14) . . ?
F5' P1 F6' 89.9(19) . . ?
F5 P1 F6' 114.3(18) . . ?
F6 P1 F6' 71.9(14) . . ?
F4 P1 F6' 115.1(16) . . ?
F4' P1 F6' 178.2(14) . . ?
F1 P1 F6' 33.7(11) . . ?
F2' P1 F6' 91.9(15) . . ?
F3' P1 F6' 89(2) . . ?
F1' P1 F6' 86.5(12) . . ?
F3 P1 F6' 65.2(14) . . ?
F5' P1 F2 94.6(11) . . ?
F5 P1 F2 90.3(13) . . ?
F6 P1 F2 86.0(12) . . ?
F4 P1 F2 85.6(15) . . ?
F4' P1 F2 35.5(8) . . ?
F1 P1 F2 180(2) . . ?
F2' P1 F2 54.4(11) . . ?
F3' P1 F2 86.7(13) . . ?
F1' P1 F2 126.3(18) . . ?
F3 P1 F2 90.2(15) . . ?
F6' P1 F2 146.1(15) . . ?
N1 C1 C2 118.4(9) . . ?
N1 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
N2 C2 C3 122.2(9) . . ?
N2 C2 C1 114.2(9) . . ?
C3 C2 C1 123.6(10) . . ?
C4 C3 C2 117.1(10) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C5 C4 C3 121.3(11) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.5(11) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 123.6(10) . . ?
N2 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C8 C7 C12 126.2(11) . . ?
C8 C7 N1 115.4(12) . . ?
C12 C7 N1 118.3(11) . . ?
C7 C8 C9 115.1(13) . . ?
C7 C8 C13 125.2(11) . . ?
C9 C8 C13 119.6(13) . . ?
C10 C9 C8 121.0(13) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 124.4(13) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C10 C11 C12 118.6(13) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C7 C12 C11 114.7(13) . . ?
C7 C12 C16 122.1(11) . . ?
C11 C12 C16 123.2(14) . . ?
C8 C13 C15 113.5(9) . . ?
C8 C13 C14 115.2(10) . . ?
C15 C13 C14 105.7(10) . . ?
C8 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 116.4(12) . . ?
C12 C16 C17 109.9(11) . . ?
C18 C16 C17 108.4(11) . . ?
C12 C16 H16 107.3 . . ?
C18 C16 H16 107.3 . . ?
C17 C16 H16 107.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C23 107.8(10) . . ?
C20 C19 C24 128.5(9) . . ?
C23 C19 C24 122.5(10) . . ?
C20 C19 Ir1 72.7(6) . . ?
C23 C19 Ir1 71.9(5) . . ?
C24 C19 Ir1 130.6(6) . . ?
C19 C20 C21 110.6(10) . . ?
C19 C20 C36 128.2(10) . . ?
C21 C20 C36 121.2(11) . . ?
C19 C20 Ir1 70.0(6) . . ?
C21 C20 Ir1 69.9(5) . . ?
C36 C20 Ir1 126.2(6) . . ?
C37 C21 C20 127.7(11) . . ?
C37 C21 C22 129.4(11) . . ?
C20 C21 C22 102.6(10) . . ?
C37 C21 Ir1 127.1(7) . . ?
C20 C21 Ir1 71.1(6) . . ?
C22 C21 Ir1 69.0(6) . . ?
C23 C22 C21 110.2(9) . . ?
C23 C22 C38 129.6(10) . . ?
C21 C22 C38 120.1(11) . . ?
C23 C22 Ir1 72.7(5) . . ?
C21 C22 Ir1 71.3(5) . . ?
C38 C22 Ir1 126.2(7) . . ?
C22 C23 C19 108.5(9) . . ?
C22 C23 C39 123.6(10) . . ?
C19 C23 C39 127.8(12) . . ?
C22 C23 Ir1 69.9(5) . . ?
C19 C23 Ir1 70.1(5) . . ?
C39 C23 Ir1 127.6(7) . . ?
C25 C24 C29 115.6(11) . . ?
C25 C24 C19 123.6(10) . . ?
C29 C24 C19 120.8(11) . . ?
C26 C25 C24 122.8(11) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 120.5(11) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 117.6(11) . . ?
C28 C27 C30 120.9(11) . . ?
C26 C27 C30 121.5(12) . . ?
C29 C28 C27 120.5(11) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C24 123.0(11) . . ?
C28 C29 H29 118.5 . . ?
C24 C29 H29 118.5 . . ?
C35 C30 C31 116.1(13) . . ?
C35 C30 C27 123.7(14) . . ?
C31 C30 C27 120.2(14) . . ?
C32 C31 C30 118.3(13) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
C33 C32 C31 124.7(15) . . ?
C33 C32 H32 117.6 . . ?
C31 C32 H32 117.6 . . ?
C32 C33 C34 116.5(15) . . ?
C32 C33 H33 121.7 . . ?
C34 C33 H33 121.7 . . ?
C33 C34 C35 120.7(14) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 123.3(14) . . ?
C30 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C20 C36 H36A 109.5 . . ?
C20 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C20 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C37 H37A 109.5 . . ?
C21 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C21 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C22 C38 H38A 109.5 . . ?
C22 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C22 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C39 H39A 109.5 . . ?
C23 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C23 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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
N2 Ir1 N1 C1 7.7(7) . . . . ?
C22 Ir1 N1 C1 -172.1(11) . . . . ?
C19 Ir1 N1 C1 115.7(8) . . . . ?
C21 Ir1 N1 C1 -170.4(8) . . . . ?
C23 Ir1 N1 C1 96.7(10) . . . . ?
C20 Ir1 N1 C1 153.4(8) . . . . ?
Cl1 Ir1 N1 C1 -75.3(8) . . . . ?
N2 Ir1 N1 C7 -167.0(10) . . . . ?
C22 Ir1 N1 C7 13.2(16) . . . . ?
C19 Ir1 N1 C7 -59.0(10) . . . . ?
C21 Ir1 N1 C7 14.9(11) . . . . ?
C23 Ir1 N1 C7 -78.0(12) . . . . ?
C20 Ir1 N1 C7 -21.3(10) . . . . ?
Cl1 Ir1 N1 C7 110.0(9) . . . . ?
N1 Ir1 N2 C6 -178.6(9) . . . . ?
C22 Ir1 N2 C6 1.3(10) . . . . ?
C19 Ir1 N2 C6 73.2(9) . . . . ?
C21 Ir1 N2 C6 -3.8(17) . . . . ?
C23 Ir1 N2 C6 35.0(9) . . . . ?
C20 Ir1 N2 C6 91.4(10) . . . . ?
Cl1 Ir1 N2 C6 -86.5(8) . . . . ?
N1 Ir1 N2 C2 -7.0(6) . . . . ?
C22 Ir1 N2 C2 172.9(6) . . . . ?
C19 Ir1 N2 C2 -115.2(6) . . . . ?
C21 Ir1 N2 C2 167.8(12) . . . . ?
C23 Ir1 N2 C2 -153.5(7) . . . . ?
C20 Ir1 N2 C2 -97.0(8) . . . . ?
Cl1 Ir1 N2 C2 85.0(6) . . . . ?
C7 N1 C1 C2 168.0(9) . . . . ?
Ir1 N1 C1 C2 -7.2(13) . . . . ?
C6 N2 C2 C3 -4.3(14) . . . . ?
Ir1 N2 C2 C3 -176.8(8) . . . . ?
C6 N2 C2 C1 178.3(9) . . . . ?
Ir1 N2 C2 C1 5.8(10) . . . . ?
N1 C1 C2 N2 1.0(14) . . . . ?
N1 C1 C2 C3 -176.4(10) . . . . ?
N2 C2 C3 C4 2.3(16) . . . . ?
C1 C2 C3 C4 179.5(10) . . . . ?
C2 C3 C4 C5 0.4(17) . . . . ?
C3 C4 C5 C6 -0.9(18) . . . . ?
C2 N2 C6 C5 3.8(16) . . . . ?
Ir1 N2 C6 C5 175.2(9) . . . . ?
C4 C5 C6 N2 -1.3(18) . . . . ?
C1 N1 C7 C8 -70.8(12) . . . . ?
Ir1 N1 C7 C8 103.8(9) . . . . ?
C1 N1 C7 C12 106.4(11) . . . . ?
Ir1 N1 C7 C12 -78.9(10) . . . . ?
C12 C7 C8 C9 2.7(14) . . . . ?
N1 C7 C8 C9 179.7(8) . . . . ?
C12 C7 C8 C13 179.4(9) . . . . ?
N1 C7 C8 C13 -3.6(13) . . . . ?
C7 C8 C9 C10 -3.5(15) . . . . ?
C13 C8 C9 C10 179.6(10) . . . . ?
C8 C9 C10 C11 3.6(18) . . . . ?
C9 C10 C11 C12 -2.4(18) . . . . ?
C8 C7 C12 C11 -1.7(14) . . . . ?
N1 C7 C12 C11 -178.6(8) . . . . ?
C8 C7 C12 C16 176.7(10) . . . . ?
N1 C7 C12 C16 -0.2(14) . . . . ?
C10 C11 C12 C7 1.3(14) . . . . ?
C10 C11 C12 C16 -177.0(10) . . . . ?
C7 C8 C13 C15 102.4(11) . . . . ?
C9 C8 C13 C15 -80.9(12) . . . . ?
C7 C8 C13 C14 -135.6(10) . . . . ?
C9 C8 C13 C14 41.0(12) . . . . ?
C7 C12 C16 C18 150.7(9) . . . . ?
C11 C12 C16 C18 -31.1(15) . . . . ?
C7 C12 C16 C17 -85.7(12) . . . . ?
C11 C12 C16 C17 92.6(13) . . . . ?
N2 Ir1 C19 C20 163.5(5) . . . . ?
N1 Ir1 C19 C20 80.6(6) . . . . ?
C22 Ir1 C19 C20 -79.9(6) . . . . ?
C21 Ir1 C19 C20 -35.8(6) . . . . ?
C23 Ir1 C19 C20 -116.0(9) . . . . ?
Cl1 Ir1 C19 C20 -72.1(9) . . . . ?
N2 Ir1 C19 C23 -80.5(7) . . . . ?
N1 Ir1 C19 C23 -163.4(6) . . . . ?
C22 Ir1 C19 C23 36.1(6) . . . . ?
C21 Ir1 C19 C23 80.2(7) . . . . ?
C20 Ir1 C19 C23 116.0(9) . . . . ?
Cl1 Ir1 C19 C23 43.9(12) . . . . ?
N2 Ir1 C19 C24 37.2(10) . . . . ?
N1 Ir1 C19 C24 -45.7(10) . . . . ?
C22 Ir1 C19 C24 153.8(11) . . . . ?
C21 Ir1 C19 C24 -162.1(11) . . . . ?
C23 Ir1 C19 C24 117.7(13) . . . . ?
C20 Ir1 C19 C24 -126.3(12) . . . . ?
Cl1 Ir1 C19 C24 161.6(6) . . . . ?
C23 C19 C20 C21 -5.6(10) . . . . ?
C24 C19 C20 C21 -173.3(8) . . . . ?
Ir1 C19 C20 C21 58.2(6) . . . . ?
C23 C19 C20 C36 175.4(8) . . . . ?
C24 C19 C20 C36 7.7(15) . . . . ?
Ir1 C19 C20 C36 -120.8(9) . . . . ?
C23 C19 C20 Ir1 -63.8(6) . . . . ?
C24 C19 C20 Ir1 128.5(9) . . . . ?
N2 Ir1 C20 C19 -28.6(8) . . . . ?
N1 Ir1 C20 C19 -110.7(5) . . . . ?
C22 Ir1 C20 C19 80.8(6) . . . . ?
C21 Ir1 C20 C19 122.1(8) . . . . ?
C23 Ir1 C20 C19 38.6(6) . . . . ?
Cl1 Ir1 C20 C19 148.7(5) . . . . ?
N2 Ir1 C20 C21 -150.7(6) . . . . ?
N1 Ir1 C20 C21 127.2(6) . . . . ?
C22 Ir1 C20 C21 -41.3(6) . . . . ?
C19 Ir1 C20 C21 -122.1(8) . . . . ?
C23 Ir1 C20 C21 -83.5(7) . . . . ?
Cl1 Ir1 C20 C21 26.6(7) . . . . ?
N2 Ir1 C20 C36 94.8(11) . . . . ?
N1 Ir1 C20 C36 12.7(10) . . . . ?
C22 Ir1 C20 C36 -155.9(12) . . . . ?
C19 Ir1 C20 C36 123.3(12) . . . . ?
C21 Ir1 C20 C36 -114.5(13) . . . . ?
C23 Ir1 C20 C36 162.0(12) . . . . ?
Cl1 Ir1 C20 C36 -87.9(10) . . . . ?
C19 C20 C21 C37 179.0(9) . . . . ?
C36 C20 C21 C37 -1.9(14) . . . . ?
Ir1 C20 C21 C37 -122.8(10) . . . . ?
C19 C20 C21 C22 4.1(9) . . . . ?
C36 C20 C21 C22 -176.8(7) . . . . ?
Ir1 C20 C21 C22 62.3(6) . . . . ?
C19 C20 C21 Ir1 -58.2(6) . . . . ?
C36 C20 C21 Ir1 120.9(8) . . . . ?
N2 Ir1 C21 C37 -117.4(13) . . . . ?
N1 Ir1 C21 C37 56.6(11) . . . . ?
C22 Ir1 C21 C37 -124.2(13) . . . . ?
C19 Ir1 C21 C37 157.9(11) . . . . ?
C23 Ir1 C21 C37 -160.1(11) . . . . ?
C20 Ir1 C21 C37 123.5(13) . . . . ?
Cl1 Ir1 C21 C37 -36.4(10) . . . . ?
N2 Ir1 C21 C20 119.0(12) . . . . ?
N1 Ir1 C21 C20 -66.9(7) . . . . ?
C22 Ir1 C21 C20 112.3(9) . . . . ?
C19 Ir1 C21 C20 34.4(5) . . . . ?
C23 Ir1 C21 C20 76.4(6) . . . . ?
Cl1 Ir1 C21 C20 -159.9(6) . . . . ?
N2 Ir1 C21 C22 6.8(16) . . . . ?
N1 Ir1 C21 C22 -179.2(6) . . . . ?
C19 Ir1 C21 C22 -77.9(6) . . . . ?
C23 Ir1 C21 C22 -35.8(6) . . . . ?
C20 Ir1 C21 C22 -112.3(9) . . . . ?
Cl1 Ir1 C21 C22 87.8(6) . . . . ?
C37 C21 C22 C23 -175.9(9) . . . . ?
C20 C21 C22 C23 -1.1(10) . . . . ?
Ir1 C21 C22 C23 62.7(7) . . . . ?
C37 C21 C22 C38 -0.2(15) . . . . ?
C20 C21 C22 C38 174.6(8) . . . . ?
Ir1 C21 C22 C38 -121.6(8) . . . . ?
C37 C21 C22 Ir1 121.4(10) . . . . ?
C20 C21 C22 Ir1 -63.8(6) . . . . ?
N2 Ir1 C22 C23 63.4(7) . . . . ?
N1 Ir1 C22 C23 -116.9(12) . . . . ?
C19 Ir1 C22 C23 -36.7(6) . . . . ?
C21 Ir1 C22 C23 -119.1(9) . . . . ?
C20 Ir1 C22 C23 -78.5(7) . . . . ?
Cl1 Ir1 C22 C23 146.6(6) . . . . ?
N2 Ir1 C22 C21 -177.5(6) . . . . ?
N1 Ir1 C22 C21 2.2(15) . . . . ?
C19 Ir1 C22 C21 82.4(7) . . . . ?
C23 Ir1 C22 C21 119.1(9) . . . . ?
C20 Ir1 C22 C21 40.6(6) . . . . ?
Cl1 Ir1 C22 C21 -94.3(6) . . . . ?
N2 Ir1 C22 C38 -63.4(12) . . . . ?
N1 Ir1 C22 C38 116.3(12) . . . . ?
C19 Ir1 C22 C38 -163.5(12) . . . . ?
C21 Ir1 C22 C38 114.1(14) . . . . ?
C23 Ir1 C22 C38 -126.8(14) . . . . ?
C20 Ir1 C22 C38 154.6(12) . . . . ?
Cl1 Ir1 C22 C38 19.8(10) . . . . ?
C21 C22 C23 C19 -2.2(11) . . . . ?
C38 C22 C23 C19 -177.4(9) . . . . ?
Ir1 C22 C23 C19 59.6(6) . . . . ?
C21 C22 C23 C39 175.8(9) . . . . ?
C38 C22 C23 C39 0.6(16) . . . . ?
Ir1 C22 C23 C39 -122.4(9) . . . . ?
C21 C22 C23 Ir1 -61.8(6) . . . . ?
C38 C22 C23 Ir1 123.0(10) . . . . ?
C20 C19 C23 C22 4.8(10) . . . . ?
C24 C19 C23 C22 173.4(8) . . . . ?
Ir1 C19 C23 C22 -59.5(7) . . . . ?
C20 C19 C23 C39 -173.1(9) . . . . ?
C24 C19 C23 C39 -4.5(15) . . . . ?
Ir1 C19 C23 C39 122.6(10) . . . . ?
C20 C19 C23 Ir1 64.3(6) . . . . ?
C24 C19 C23 Ir1 -127.1(9) . . . . ?
N2 Ir1 C23 C22 -129.7(6) . . . . ?
N1 Ir1 C23 C22 148.9(7) . . . . ?
C19 Ir1 C23 C22 119.6(9) . . . . ?
C21 Ir1 C23 C22 38.0(6) . . . . ?
C20 Ir1 C23 C22 81.6(7) . . . . ?
Cl1 Ir1 C23 C22 -40.5(7) . . . . ?
N2 Ir1 C23 C19 110.8(7) . . . . ?
N1 Ir1 C23 C19 29.4(11) . . . . ?
C22 Ir1 C23 C19 -119.6(9) . . . . ?
C21 Ir1 C23 C19 -81.5(7) . . . . ?
C20 Ir1 C23 C19 -38.0(6) . . . . ?
Cl1 Ir1 C23 C19 -160.1(6) . . . . ?
N2 Ir1 C23 C39 -12.2(11) . . . . ?
N1 Ir1 C23 C39 -93.6(11) . . . . ?
C22 Ir1 C23 C39 117.5(13) . . . . ?
C19 Ir1 C23 C39 -122.9(14) . . . . ?
C21 Ir1 C23 C39 155.5(12) . . . . ?
C20 Ir1 C23 C39 -160.9(12) . . . . ?
Cl1 Ir1 C23 C39 77.0(11) . . . . ?
C20 C19 C24 C25 -131.6(10) . . . . ?
C23 C19 C24 C25 62.3(12) . . . . ?
Ir1 C19 C24 C25 -31.2(14) . . . . ?
C20 C19 C24 C29 47.6(13) . . . . ?
C23 C19 C24 C29 -118.5(10) . . . . ?
Ir1 C19 C24 C29 148.0(8) . . . . ?
C29 C24 C25 C26 2.3(14) . . . . ?
C19 C24 C25 C26 -178.4(9) . . . . ?
C24 C25 C26 C27 -1.4(15) . . . . ?
C25 C26 C27 C28 1.2(14) . . . . ?
C25 C26 C27 C30 -177.0(10) . . . . ?
C26 C27 C28 C29 -2.2(15) . . . . ?
C30 C27 C28 C29 176.0(9) . . . . ?
C27 C28 C29 C24 3.4(15) . . . . ?
C25 C24 C29 C28 -3.3(13) . . . . ?
C19 C24 C29 C28 177.4(9) . . . . ?
C28 C27 C30 C35 139.2(12) . . . . ?
C26 C27 C30 C35 -42.7(16) . . . . ?
C28 C27 C30 C31 -41.6(15) . . . . ?
C26 C27 C30 C31 136.5(11) . . . . ?
C35 C30 C31 C32 0.1(17) . . . . ?
C27 C30 C31 C32 -179.3(10) . . . . ?
C30 C31 C32 C33 4(2) . . . . ?
C31 C32 C33 C34 -7(2) . . . . ?
C32 C33 C34 C35 6(2) . . . . ?
C31 C30 C35 C34 -0.8(18) . . . . ?
C27 C30 C35 C34 178.6(11) . . . . ?
C33 C34 C35 C30 -3(2) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.005 872.6 35.0
2 0.500 0.500 0.627 872.6 35.0
3 0.500 0.213 0.250 9.8 0.1
4 0.000 0.286 0.750 9.9 0.5
5 0.000 0.713 0.250 9.8 0.1
6 0.500 0.786 0.750 9.9 0.5
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.125
####################################################################### 
# 
# 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_complex_3A
_database_code_depnum_ccdc_archive 'CCDC 1558349'
_audit_update_record             
;
2017-06-25 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H82 Cl4 F12 Ir2 N4 O P2'
_chemical_formula_weight         1679.43

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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Aba2

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

_cell_length_a                   14.0362(7)
_cell_length_b                   29.3317(14)
_cell_length_c                   32.4846(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13374.1(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6852
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      22.36

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6656
_exptl_absorpt_coefficient_mu    4.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3093
_exptl_absorpt_correction_T_max  0.7269
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41683
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13110
_reflns_number_gt                10481
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(8)
_refine_ls_number_reflns         13110
_refine_ls_number_parameters     776
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.75341(2) 0.089970(10) 0.678702(14) 0.03033(8) Uani 1 1 d . . .
Ir2 Ir 0.70419(2) 0.356367(10) 0.373701(13) 0.03038(8) Uani 1 1 d . . .
C1 C 0.6618(9) 0.0438(3) 0.7137(3) 0.050(3) Uani 1 1 d . . .
C2 C 0.7541(8) 0.0264(4) 0.7120(4) 0.050(3) Uani 1 1 d . . .
C3 C 0.7772(8) 0.0179(3) 0.6690(4) 0.053(3) Uani 1 1 d . . .
C4 C 0.6972(9) 0.0311(4) 0.6454(3) 0.051(3) Uani 1 1 d . . .
C5 C 0.6261(6) 0.0482(3) 0.6732(4) 0.051(3) Uani 1 1 d . . .
C6 C 0.6053(12) 0.0543(5) 0.7510(5) 0.114(7) Uani 1 1 d . . .
H6A H 0.5738 0.0831 0.7475 0.171 Uiso 1 1 calc R . .
H6B H 0.6468 0.0558 0.7744 0.171 Uiso 1 1 calc R . .
H6C H 0.5586 0.0309 0.7552 0.171 Uiso 1 1 calc R . .
C7 C 0.8220(12) 0.0152(6) 0.7482(5) 0.110(6) Uani 1 1 d . . .
H7A H 0.8736 0.0367 0.7486 0.165 Uiso 1 1 calc R . .
H7B H 0.8470 -0.0150 0.7449 0.165 Uiso 1 1 calc R . .
H7C H 0.7876 0.0171 0.7737 0.165 Uiso 1 1 calc R . .
C8 C 0.8692(12) -0.0038(5) 0.6560(6) 0.121(7) Uani 1 1 d . . .
H8A H 0.9186 0.0045 0.6750 0.181 Uiso 1 1 calc R . .
H8B H 0.8858 0.0065 0.6289 0.181 Uiso 1 1 calc R . .
H8C H 0.8619 -0.0364 0.6558 0.181 Uiso 1 1 calc R . .
C9 C 0.6853(16) 0.0231(6) 0.6015(4) 0.117(7) Uani 1 1 d . . .
H9A H 0.7467 0.0215 0.5886 0.176 Uiso 1 1 calc R . .
H9B H 0.6493 0.0476 0.5896 0.176 Uiso 1 1 calc R . .
H9C H 0.6521 -0.0052 0.5974 0.176 Uiso 1 1 calc R . .
C10 C 0.5271(9) 0.0598(5) 0.6634(7) 0.142(10) Uani 1 1 d . . .
H10A H 0.4909 0.0323 0.6598 0.213 Uiso 1 1 calc R . .
H10B H 0.5252 0.0774 0.6385 0.213 Uiso 1 1 calc R . .
H10C H 0.5002 0.0773 0.6856 0.213 Uiso 1 1 calc R . .
C11 C 0.7311(8) 0.1522(4) 0.7522(4) 0.054(3) Uani 1 1 d . . .
H11 H 0.7188 0.1255 0.7667 0.064 Uiso 1 1 calc R . .
C12 C 0.7406(8) 0.1939(4) 0.7737(3) 0.054(3) Uani 1 1 d . . .
H12 H 0.7344 0.1947 0.8022 0.065 Uiso 1 1 calc R . .
C13 C 0.7592(8) 0.2331(4) 0.7521(4) 0.058(3) Uani 1 1 d . . .
H13 H 0.7638 0.2610 0.7655 0.069 Uiso 1 1 calc R . .
C14 C 0.7711(7) 0.2301(4) 0.7100(4) 0.049(3) Uani 1 1 d . . .
H14 H 0.7866 0.2559 0.6948 0.059 Uiso 1 1 calc R . .
C15 C 0.7600(6) 0.1889(3) 0.6907(3) 0.032(2) Uani 1 1 d . . .
C16 C 0.7676(6) 0.1816(3) 0.6463(3) 0.035(2) Uani 1 1 d . . .
C17 C 0.7854(9) 0.2233(4) 0.6192(3) 0.053(3) Uani 1 1 d . . .
H17A H 0.7917 0.2139 0.5910 0.079 Uiso 1 1 calc R . .
H17B H 0.8430 0.2382 0.6278 0.079 Uiso 1 1 calc R . .
H17C H 0.7329 0.2441 0.6217 0.079 Uiso 1 1 calc R . .
C18 C 0.7548(7) 0.1329(3) 0.5884(3) 0.038(2) Uani 1 1 d . . .
C19 C 0.8330(8) 0.1171(4) 0.5678(3) 0.052(3) Uani 1 1 d . . .
C20 C 0.9268(9) 0.1111(5) 0.5875(4) 0.075(4) Uani 1 1 d . . .
H20 H 0.9159 0.1062 0.6169 0.090 Uiso 1 1 calc R . .
C21 C 0.9851(14) 0.1515(8) 0.5833(8) 0.168(11) Uani 1 1 d . . .
H21A H 0.9796 0.1631 0.5558 0.251 Uiso 1 1 calc R . .
H21B H 1.0504 0.1439 0.5889 0.251 Uiso 1 1 calc R . .
H21C H 0.9641 0.1742 0.6026 0.251 Uiso 1 1 calc R . .
C22 C 0.9916(12) 0.0740(6) 0.5727(6) 0.139(9) Uani 1 1 d . . .
H22A H 0.9654 0.0449 0.5801 0.209 Uiso 1 1 calc R . .
H22B H 1.0532 0.0775 0.5852 0.209 Uiso 1 1 calc R . .
H22C H 0.9978 0.0759 0.5433 0.209 Uiso 1 1 calc R . .
C23 C 0.8251(9) 0.1089(4) 0.5258(4) 0.062(3) Uani 1 1 d . . .
H23 H 0.8778 0.0992 0.5109 0.074 Uiso 1 1 calc R . .
C24 C 0.7390(9) 0.1153(4) 0.5064(4) 0.062(3) Uani 1 1 d . . .
H24 H 0.7344 0.1095 0.4783 0.075 Uiso 1 1 calc R . .
C25 C 0.6617(10) 0.1295(4) 0.5269(3) 0.066(3) Uani 1 1 d . . .
H25 H 0.6039 0.1324 0.5131 0.079 Uiso 1 1 calc R . .
C26 C 0.6666(8) 0.1399(4) 0.5681(3) 0.047(2) Uani 1 1 d . . .
C27 C 0.5777(9) 0.1569(6) 0.5886(4) 0.084(5) Uani 1 1 d . . .
H27 H 0.5857 0.1534 0.6184 0.100 Uiso 1 1 calc R . .
C28 C 0.4860(9) 0.1317(7) 0.5760(5) 0.116(7) Uani 1 1 d . . .
H28A H 0.4721 0.1379 0.5476 0.175 Uiso 1 1 calc R . .
H28B H 0.4340 0.1419 0.5928 0.175 Uiso 1 1 calc R . .
H28C H 0.4947 0.0995 0.5797 0.175 Uiso 1 1 calc R . .
C29 C 0.5581(11) 0.2063(7) 0.5799(5) 0.125(7) Uani 1 1 d . . .
H29A H 0.6100 0.2245 0.5900 0.188 Uiso 1 1 calc R . .
H29B H 0.5003 0.2152 0.5935 0.188 Uiso 1 1 calc R . .
H29C H 0.5515 0.2107 0.5508 0.188 Uiso 1 1 calc R . .
C30 C 0.5705(7) 0.3641(4) 0.4068(4) 0.044(3) Uani 1 1 d . . .
C31 C 0.5534(6) 0.3340(3) 0.3737(4) 0.044(2) Uani 1 1 d . . .
C32 C 0.5776(8) 0.3578(4) 0.3346(4) 0.046(3) Uani 1 1 d . . .
C33 C 0.6016(8) 0.4040(4) 0.3473(4) 0.052(3) Uani 1 1 d . . .
C34 C 0.5988(7) 0.4076(4) 0.3898(4) 0.046(3) Uani 1 1 d . . .
C35 C 0.6066(11) 0.4510(5) 0.4167(6) 0.102(6) Uani 1 1 d . . .
H35A H 0.5540 0.4709 0.4109 0.153 Uiso 1 1 calc R . .
H35B H 0.6653 0.4665 0.4106 0.153 Uiso 1 1 calc R . .
H35C H 0.6055 0.4426 0.4452 0.153 Uiso 1 1 calc R . .
C36 C 0.5478(10) 0.3555(5) 0.4504(4) 0.070(4) Uani 1 1 d . . .
H36A H 0.4803 0.3582 0.4545 0.105 Uiso 1 1 calc R . .
H36B H 0.5802 0.3773 0.4673 0.105 Uiso 1 1 calc R . .
H36C H 0.5680 0.3253 0.4577 0.105 Uiso 1 1 calc R . .
C37 C 0.5165(8) 0.2877(4) 0.3752(5) 0.071(3) Uani 1 1 d . . .
H37A H 0.5047 0.2794 0.4034 0.107 Uiso 1 1 calc R . .
H37B H 0.5622 0.2672 0.3635 0.107 Uiso 1 1 calc R . .
H37C H 0.4581 0.2861 0.3599 0.107 Uiso 1 1 calc R . .
C38 C 0.5651(9) 0.3408(4) 0.2929(4) 0.063(3) Uani 1 1 d . . .
H38A H 0.4988 0.3418 0.2858 0.094 Uiso 1 1 calc R . .
H38B H 0.5877 0.3100 0.2913 0.094 Uiso 1 1 calc R . .
H38C H 0.6006 0.3596 0.2742 0.094 Uiso 1 1 calc R . .
C39 C 0.6235(9) 0.4414(4) 0.3171(4) 0.073(4) Uani 1 1 d . . .
H39A H 0.5688 0.4608 0.3142 0.110 Uiso 1 1 calc R . .
H39B H 0.6390 0.4282 0.2909 0.110 Uiso 1 1 calc R . .
H39C H 0.6765 0.4590 0.3269 0.110 Uiso 1 1 calc R . .
C40 C 0.8357(8) 0.3851(3) 0.3030(3) 0.044(2) Uani 1 1 d . . .
H40 H 0.7797 0.3899 0.2883 0.053 Uiso 1 1 calc R . .
C41 C 0.9192(8) 0.3898(4) 0.2831(4) 0.059(3) Uani 1 1 d . . .
H41 H 0.9205 0.3988 0.2557 0.071 Uiso 1 1 calc R . .
C42 C 1.0011(8) 0.3815(4) 0.3035(3) 0.060(3) Uani 1 1 d . . .
H42 H 1.0591 0.3841 0.2899 0.071 Uiso 1 1 calc R . .
C43 C 0.9990(7) 0.3691(4) 0.3447(3) 0.051(3) Uani 1 1 d . . .
H43 H 1.0548 0.3630 0.3591 0.062 Uiso 1 1 calc R . .
C44 C 0.9112(6) 0.3661(3) 0.3635(3) 0.040(3) Uani 1 1 d . . .
C45 C 0.8992(8) 0.3547(4) 0.4069(3) 0.042(3) Uani 1 1 d . . .
C46 C 0.9841(8) 0.3434(4) 0.4327(4) 0.066(3) Uani 1 1 d . . .
H46A H 1.0345 0.3646 0.4269 0.099 Uiso 1 1 calc R . .
H46B H 1.0051 0.3130 0.4265 0.099 Uiso 1 1 calc R . .
H46C H 0.9673 0.3453 0.4613 0.099 Uiso 1 1 calc R . .
C47 C 0.7938(8) 0.3539(4) 0.4639(3) 0.044(2) Uani 1 1 d . . .
C48 C 0.7776(8) 0.3098(4) 0.4822(3) 0.054(3) Uani 1 1 d . . .
C49 C 0.7887(9) 0.2641(4) 0.4594(4) 0.062(3) Uani 1 1 d . . .
H49 H 0.8097 0.2711 0.4314 0.075 Uiso 1 1 calc R . .
C50 C 0.6951(10) 0.2364(5) 0.4559(5) 0.085(4) Uani 1 1 d . . .
H50A H 0.6895 0.2243 0.4286 0.128 Uiso 1 1 calc R . .
H50B H 0.6418 0.2559 0.4615 0.128 Uiso 1 1 calc R . .
H50C H 0.6960 0.2118 0.4754 0.128 Uiso 1 1 calc R . .
C51 C 0.8660(10) 0.2342(5) 0.4792(5) 0.107(6) Uani 1 1 d . . .
H51A H 0.9251 0.2507 0.4799 0.160 Uiso 1 1 calc R . .
H51B H 0.8738 0.2068 0.4634 0.160 Uiso 1 1 calc R . .
H51C H 0.8474 0.2265 0.5068 0.160 Uiso 1 1 calc R . .
C52 C 0.7503(9) 0.3090(6) 0.5237(4) 0.074(4) Uani 1 1 d . . .
H52 H 0.7373 0.2812 0.5363 0.088 Uiso 1 1 calc R . .
C53 C 0.7424(11) 0.3484(6) 0.5460(4) 0.076(4) Uani 1 1 d . . .
H53 H 0.7244 0.3469 0.5736 0.092 Uiso 1 1 calc R . .
C54 C 0.7609(8) 0.3912(6) 0.5283(4) 0.070(4) Uani 1 1 d . . .
H54 H 0.7566 0.4176 0.5440 0.084 Uiso 1 1 calc R . .
C55 C 0.7864(8) 0.3934(5) 0.4860(4) 0.065(4) Uani 1 1 d . . .
C56 C 0.8107(11) 0.4391(4) 0.4684(4) 0.080(4) Uani 1 1 d . . .
H56 H 0.7912 0.4382 0.4394 0.095 Uiso 1 1 calc R . .
C57 C 0.9197(12) 0.4489(6) 0.4683(6) 0.117(6) Uani 1 1 d . . .
H57A H 0.9345 0.4707 0.4894 0.175 Uiso 1 1 calc R . .
H57B H 0.9381 0.4609 0.4420 0.175 Uiso 1 1 calc R . .
H57C H 0.9538 0.4211 0.4735 0.175 Uiso 1 1 calc R . .
C58 C 0.7643(17) 0.4796(6) 0.4863(6) 0.158(10) Uani 1 1 d . . .
H58A H 0.7002 0.4720 0.4940 0.238 Uiso 1 1 calc R . .
H58B H 0.7633 0.5037 0.4663 0.238 Uiso 1 1 calc R . .
H58C H 0.7991 0.4893 0.5101 0.238 Uiso 1 1 calc R . .
C59 C 0.9643(11) 0.2884(5) 0.2149(6) 0.128(7) Uani 1 1 d . . .
H59A H 1.0120 0.3112 0.2084 0.154 Uiso 1 1 calc R . .
H59B H 0.9019 0.3012 0.2093 0.154 Uiso 1 1 calc R . .
Cl1 Cl 0.91758(17) 0.10495(9) 0.69376(8) 0.0473(6) Uani 1 1 d . . .
Cl2 Cl 0.75645(19) 0.28150(9) 0.35445(8) 0.0501(6) Uani 1 1 d . . .
Cl3 Cl 0.9726(4) 0.27347(17) 0.26625(17) 0.1252(17) Uani 1 1 d . . .
Cl4 Cl 0.9829(4) 0.2383(2) 0.1841(3) 0.174(3) Uani 1 1 d . . .
F1 F 0.7892(10) 0.0787(6) 0.9030(3) 0.198(9) Uani 1 1 d D . .
F2 F 0.7795(7) 0.0951(4) 0.8376(3) 0.120(4) Uani 1 1 d D . .
F3 F 0.7339(18) 0.1448(4) 0.8841(6) 0.357(18) Uani 1 1 d D . .
F4 F 0.6473(8) 0.0985(8) 0.9121(3) 0.226(9) Uani 1 1 d . . .
F5 F 0.6893(17) 0.0479(4) 0.8618(5) 0.46(2) Uani 1 1 d D . .
F6 F 0.6365(8) 0.1162(7) 0.8445(4) 0.198(7) Uani 1 1 d D . .
F7 F 0.2473(9) 0.1667(3) 0.6521(3) 0.128(5) Uani 1 1 d . . .
F8 F 0.3766(7) 0.1434(4) 0.6804(4) 0.161(5) Uani 1 1 d . . .
F9 F 0.2977(12) 0.0881(3) 0.7111(3) 0.141(5) Uani 1 1 d . . .
F10 F 0.1676(6) 0.1102(4) 0.6831(4) 0.133(4) Uani 1 1 d . . .
F11 F 0.2536(7) 0.1602(3) 0.7202(2) 0.080(3) Uani 1 1 d . . .
F12 F 0.2911(8) 0.0939(3) 0.6437(3) 0.100(3) Uani 1 1 d . . .
N1 N 0.7394(6) 0.1507(3) 0.7115(3) 0.036(2) Uani 1 1 d . . .
N2 N 0.7593(7) 0.1413(3) 0.6328(2) 0.0303(18) Uani 1 1 d . . .
N3 N 0.8292(6) 0.3738(3) 0.3426(2) 0.0385(19) Uani 1 1 d . . .
N4 N 0.8122(5) 0.3558(3) 0.4203(2) 0.0349(18) Uani 1 1 d . . .
O1 O 0.9141(10) 0.4883(4) 0.3596(3) 0.151(6) Uani 1 1 d . . .
H2 H 0.8574 0.4821 0.3667 0.182 Uiso 1 1 d R . .
H1 H 0.9318 0.5156 0.3634 0.182 Uiso 1 1 d R . .
P1 P 0.2723(2) 0.12692(9) 0.68120(12) 0.0535(7) Uani 1 1 d . . .
P2 P 0.7100(2) 0.09634(11) 0.87432(14) 0.0645(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 2.085(9) . ?
Ir1 N2 2.120(8) . ?
Ir1 C2 2.155(11) . ?
Ir1 C3 2.164(10) . ?
Ir1 C5 2.174(9) . ?
Ir1 C4 2.184(10) . ?
Ir1 C1 2.185(10) . ?
Ir1 Cl1 2.396(2) . ?
Ir2 N3 2.088(8) . ?
Ir2 N4 2.143(8) . ?
Ir2 C34 2.172(10) . ?
Ir2 C30 2.174(10) . ?
Ir2 C33 2.182(11) . ?
Ir2 C32 2.184(11) . ?
Ir2 C31 2.216(8) . ?
Ir2 Cl2 2.398(3) . ?
C1 C2 1.393(16) . ?
C1 C5 1.412(16) . ?
C1 C6 1.482(15) . ?
C2 C3 1.454(18) . ?
C2 C7 1.550(18) . ?
C3 C4 1.415(17) . ?
C3 C8 1.500(17) . ?
C4 C5 1.436(15) . ?
C4 C9 1.454(19) . ?
C5 C10 1.466(15) . ?
C11 N1 1.326(13) . ?
C11 C12 1.417(16) . ?
C12 C13 1.371(17) . ?
C13 C14 1.381(16) . ?
C14 C15 1.369(14) . ?
C15 N1 1.340(12) . ?
C15 C16 1.463(14) . ?
C16 N2 1.267(13) . ?
C16 C17 1.528(14) . ?
C18 C19 1.366(14) . ?
C18 C26 1.418(15) . ?
C18 N2 1.465(12) . ?
C19 C23 1.390(15) . ?
C19 C20 1.474(16) . ?
C20 C21 1.44(2) . ?
C20 C22 1.497(19) . ?
C23 C24 1.376(16) . ?
C24 C25 1.341(17) . ?
C25 C26 1.374(14) . ?
C26 C27 1.499(17) . ?
C27 C29 1.50(2) . ?
C27 C28 1.54(2) . ?
C30 C31 1.414(16) . ?
C30 C34 1.445(16) . ?
C30 C36 1.474(16) . ?
C31 C37 1.452(13) . ?
C31 C32 1.487(17) . ?
C32 C38 1.453(16) . ?
C32 C33 1.457(16) . ?
C33 C34 1.383(14) . ?
C33 C39 1.503(16) . ?
C34 C35 1.549(18) . ?
C40 N3 1.332(12) . ?
C40 C41 1.344(14) . ?
C41 C42 1.349(15) . ?
C42 C43 1.386(14) . ?
C43 C44 1.378(13) . ?
C44 N3 1.355(12) . ?
C44 C45 1.460(15) . ?
C45 N4 1.297(13) . ?
C45 C46 1.494(14) . ?
C47 C55 1.368(16) . ?
C47 C48 1.439(16) . ?
C47 N4 1.441(12) . ?
C48 C52 1.404(16) . ?
C48 C49 1.539(17) . ?
C49 C51 1.536(17) . ?
C49 C50 1.549(18) . ?
C52 C53 1.37(2) . ?
C53 C54 1.40(2) . ?
C54 C55 1.424(18) . ?
C55 C56 1.496(19) . ?
C56 C58 1.47(2) . ?
C56 C57 1.56(2) . ?
C59 Cl3 1.728(19) . ?
C59 Cl4 1.798(18) . ?
F1 P2 1.540(11) . ?
F2 P2 1.542(10) . ?
F3 P2 1.494(14) . ?
F4 P2 1.512(10) . ?
F5 P2 1.506(11) . ?
F6 P2 1.531(10) . ?
F7 P1 1.542(10) . ?
F8 P1 1.542(10) . ?
F9 P1 1.540(10) . ?
F10 P1 1.550(9) . ?
F11 P1 1.621(8) . ?
F12 P1 1.578(8) . ?

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 N2 75.9(3) . . ?
N1 Ir1 C2 118.9(4) . . ?
N2 Ir1 C2 165.2(4) . . ?
N1 Ir1 C3 157.5(4) . . ?
N2 Ir1 C3 125.9(4) . . ?
C2 Ir1 C3 39.3(5) . . ?
N1 Ir1 C5 116.5(4) . . ?
N2 Ir1 C5 112.0(4) . . ?
C2 Ir1 C5 63.7(4) . . ?
C3 Ir1 C5 64.2(4) . . ?
N1 Ir1 C4 153.4(4) . . ?
N2 Ir1 C4 103.1(4) . . ?
C2 Ir1 C4 64.3(4) . . ?
C3 Ir1 C4 38.0(5) . . ?
C5 Ir1 C4 38.5(4) . . ?
N1 Ir1 C1 102.0(3) . . ?
N2 Ir1 C1 145.9(4) . . ?
C2 Ir1 C1 37.4(4) . . ?
C3 Ir1 C1 63.9(4) . . ?
C5 Ir1 C1 37.8(4) . . ?
C4 Ir1 C1 63.6(4) . . ?
N1 Ir1 Cl1 80.2(2) . . ?
N2 Ir1 Cl1 88.6(2) . . ?
C2 Ir1 Cl1 93.0(3) . . ?
C3 Ir1 Cl1 93.5(3) . . ?
C5 Ir1 Cl1 155.6(3) . . ?
C4 Ir1 Cl1 126.4(3) . . ?
C1 Ir1 Cl1 125.0(4) . . ?
N3 Ir2 N4 75.5(3) . . ?
N3 Ir2 C34 121.3(4) . . ?
N4 Ir2 C34 108.5(3) . . ?
N3 Ir2 C30 159.8(4) . . ?
N4 Ir2 C30 105.2(4) . . ?
C34 Ir2 C30 38.8(4) . . ?
N3 Ir2 C33 102.0(4) . . ?
N4 Ir2 C33 138.5(4) . . ?
C34 Ir2 C33 37.0(4) . . ?
C30 Ir2 C33 63.7(4) . . ?
N3 Ir2 C32 113.4(4) . . ?
N4 Ir2 C32 170.5(4) . . ?
C34 Ir2 C32 64.7(4) . . ?
C30 Ir2 C32 65.4(4) . . ?
C33 Ir2 C32 39.0(4) . . ?
N3 Ir2 C31 151.0(4) . . ?
N4 Ir2 C31 132.4(4) . . ?
C34 Ir2 C31 63.6(4) . . ?
C30 Ir2 C31 37.6(4) . . ?
C33 Ir2 C31 63.9(4) . . ?
C32 Ir2 C31 39.5(4) . . ?
N3 Ir2 Cl2 80.8(2) . . ?
N4 Ir2 Cl2 87.8(2) . . ?
C34 Ir2 Cl2 154.7(3) . . ?
C30 Ir2 Cl2 119.3(3) . . ?
C33 Ir2 Cl2 133.3(3) . . ?
C32 Ir2 Cl2 96.6(3) . . ?
C31 Ir2 Cl2 91.2(3) . . ?
C2 C1 C5 109.1(10) . . ?
C2 C1 C6 127.3(13) . . ?
C5 C1 C6 123.5(13) . . ?
C2 C1 Ir1 70.1(6) . . ?
C5 C1 Ir1 70.7(6) . . ?
C6 C1 Ir1 127.7(8) . . ?
C1 C2 C3 108.0(11) . . ?
C1 C2 C7 128.3(13) . . ?
C3 C2 C7 123.7(12) . . ?
C1 C2 Ir1 72.4(6) . . ?
C3 C2 Ir1 70.6(6) . . ?
C7 C2 Ir1 124.5(8) . . ?
C4 C3 C2 107.2(9) . . ?
C4 C3 C8 130.3(13) . . ?
C2 C3 C8 122.4(13) . . ?
C4 C3 Ir1 71.8(6) . . ?
C2 C3 Ir1 70.0(6) . . ?
C8 C3 Ir1 126.0(8) . . ?
C3 C4 C5 107.8(10) . . ?
C3 C4 C9 125.3(12) . . ?
C5 C4 C9 126.4(13) . . ?
C3 C4 Ir1 70.2(6) . . ?
C5 C4 Ir1 70.4(5) . . ?
C9 C4 Ir1 130.9(9) . . ?
C1 C5 C4 107.9(9) . . ?
C1 C5 C10 124.0(14) . . ?
C4 C5 C10 127.1(15) . . ?
C1 C5 Ir1 71.5(6) . . ?
C4 C5 Ir1 71.1(6) . . ?
C10 C5 Ir1 131.8(8) . . ?
N1 C11 C12 120.8(11) . . ?
C13 C12 C11 119.4(11) . . ?
C12 C13 C14 118.3(10) . . ?
C15 C14 C13 119.8(10) . . ?
N1 C15 C14 122.1(10) . . ?
N1 C15 C16 113.0(9) . . ?
C14 C15 C16 124.9(9) . . ?
N2 C16 C15 118.0(9) . . ?
N2 C16 C17 124.3(9) . . ?
C15 C16 C17 117.7(9) . . ?
C19 C18 C26 121.5(9) . . ?
C19 C18 N2 120.3(10) . . ?
C26 C18 N2 118.1(9) . . ?
C18 C19 C23 118.4(11) . . ?
C18 C19 C20 123.1(11) . . ?
C23 C19 C20 118.4(11) . . ?
C21 C20 C19 111.6(14) . . ?
C21 C20 C22 102.8(13) . . ?
C19 C20 C22 119.4(14) . . ?
C24 C23 C19 119.8(11) . . ?
C25 C24 C23 121.7(12) . . ?
C24 C25 C26 120.9(12) . . ?
C25 C26 C18 117.7(10) . . ?
C25 C26 C27 117.6(10) . . ?
C18 C26 C27 124.7(9) . . ?
C26 C27 C29 113.1(12) . . ?
C26 C27 C28 114.7(13) . . ?
C29 C27 C28 105.1(12) . . ?
C31 C30 C34 107.9(10) . . ?
C31 C30 C36 125.9(12) . . ?
C34 C30 C36 125.4(12) . . ?
C31 C30 Ir2 72.8(6) . . ?
C34 C30 Ir2 70.5(6) . . ?
C36 C30 Ir2 130.1(9) . . ?
C30 C31 C37 128.2(12) . . ?
C30 C31 C32 108.4(8) . . ?
C37 C31 C32 123.4(11) . . ?
C30 C31 Ir2 69.6(5) . . ?
C37 C31 Ir2 128.1(7) . . ?
C32 C31 Ir2 69.1(5) . . ?
C38 C32 C33 127.6(11) . . ?
C38 C32 C31 127.3(10) . . ?
C33 C32 C31 104.4(10) . . ?
C38 C32 Ir2 129.3(9) . . ?
C33 C32 Ir2 70.4(6) . . ?
C31 C32 Ir2 71.4(6) . . ?
C34 C33 C32 110.3(11) . . ?
C34 C33 C39 127.0(13) . . ?
C32 C33 C39 122.7(11) . . ?
C34 C33 Ir2 71.1(7) . . ?
C32 C33 Ir2 70.6(6) . . ?
C39 C33 Ir2 126.1(8) . . ?
C33 C34 C30 108.8(11) . . ?
C33 C34 C35 128.5(13) . . ?
C30 C34 C35 121.9(12) . . ?
C33 C34 Ir2 71.9(7) . . ?
C30 C34 Ir2 70.7(6) . . ?
C35 C34 Ir2 131.0(8) . . ?
N3 C40 C41 123.3(11) . . ?
C40 C41 C42 119.2(11) . . ?
C41 C42 C43 120.2(10) . . ?
C44 C43 C42 117.6(10) . . ?
N3 C44 C43 121.8(9) . . ?
N3 C44 C45 115.1(8) . . ?
C43 C44 C45 123.1(9) . . ?
N4 C45 C44 115.3(9) . . ?
N4 C45 C46 124.6(10) . . ?
C44 C45 C46 120.1(10) . . ?
C55 C47 C48 122.3(11) . . ?
C55 C47 N4 119.6(11) . . ?
C48 C47 N4 118.0(9) . . ?
C52 C48 C47 117.1(12) . . ?
C52 C48 C49 118.3(12) . . ?
C47 C48 C49 124.6(10) . . ?
C51 C49 C48 111.6(12) . . ?
C51 C49 C50 109.3(11) . . ?
C48 C49 C50 114.0(11) . . ?
C53 C52 C48 121.1(14) . . ?
C52 C53 C54 121.5(13) . . ?
C53 C54 C55 118.9(13) . . ?
C47 C55 C54 119.1(13) . . ?
C47 C55 C56 122.9(12) . . ?
C54 C55 C56 117.9(12) . . ?
C58 C56 C55 118.0(16) . . ?
C58 C56 C57 106.7(13) . . ?
C55 C56 C57 112.9(12) . . ?
Cl3 C59 Cl4 108.7(9) . . ?
C11 N1 C15 119.6(10) . . ?
C11 N1 Ir1 123.0(8) . . ?
C15 N1 Ir1 115.9(6) . . ?
C16 N2 C18 120.1(8) . . ?
C16 N2 Ir1 115.1(6) . . ?
C18 N2 Ir1 124.8(6) . . ?
C40 N3 C44 117.8(9) . . ?
C40 N3 Ir2 125.9(7) . . ?
C44 N3 Ir2 115.5(6) . . ?
C45 N4 C47 119.9(8) . . ?
C45 N4 Ir2 115.4(7) . . ?
C47 N4 Ir2 124.6(6) . . ?
F9 P1 F7 178.5(6) . . ?
F9 P1 F8 91.3(8) . . ?
F7 P1 F8 88.2(7) . . ?
F9 P1 F10 87.8(7) . . ?
F7 P1 F10 92.7(7) . . ?
F8 P1 F10 178.7(8) . . ?
F9 P1 F12 89.6(5) . . ?
F7 P1 F12 91.7(6) . . ?
F8 P1 F12 91.2(6) . . ?
F10 P1 F12 89.8(5) . . ?
F9 P1 F11 89.4(5) . . ?
F7 P1 F11 89.2(5) . . ?
F8 P1 F11 88.8(5) . . ?
F10 P1 F11 90.3(5) . . ?
F12 P1 F11 179.0(6) . . ?
F3 P2 F5 176.2(11) . . ?
F3 P2 F4 85.3(11) . . ?
F5 P2 F4 98.5(12) . . ?
F3 P2 F6 85.6(11) . . ?
F5 P2 F6 93.3(7) . . ?
F4 P2 F6 96.1(7) . . ?
F3 P2 F1 91.6(7) . . ?
F5 P2 F1 89.2(11) . . ?
F4 P2 F1 86.7(7) . . ?
F6 P2 F1 175.9(10) . . ?
F3 P2 F2 92.6(8) . . ?
F5 P2 F2 83.7(9) . . ?
F4 P2 F2 176.2(7) . . ?
F6 P2 F2 86.9(6) . . ?
F1 P2 F2 90.2(6) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.122

