# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_3Cl
_database_code_depnum_ccdc_archive 'CCDC 1430994'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-20 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         
'C55 H55 F4 Ir N2 O3 P3 Si 1+, Cl 1-, (C H Cl3)6'
_chemical_formula_sum            'C61 H61 Cl19 F4 Ir N2 O3 P3 Si'
_chemical_formula_weight         1932.86

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.1710(16)
_cell_length_b                   15.823(2)
_cell_length_c                   38.136(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.969(2)
_cell_angle_gamma                90
_cell_volume                     7850.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.161
_cell_measurement_theta_max      26.332

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             3840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.476
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
 within SAINT+ package, v. 6.45.   
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      210(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 SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            82649
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.396
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17319
_reflns_number_gt                12977
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'


_refine_special_details          
; 
 The metal center was located by the Patterson method and the
 remaining non-hydrogen atoms were located in the difference Fourier map.
 Anisotropic refinement of all non-hydrogen atoms was applied. 
 
 The coordinates of the hydrogen atoms of the tetrafluorobenzobarrelene
 ligand were obtained from the difference Fourier map and were refined
 freely. The remaining hydrogen atoms were included in calculated
 positions and refined with a riding model. 

 The disordered molecule of chloroform was included in the model
 defining two sets of coordinates for its atoms with complementary
 occupancy factors, refining the non-hydrogen atoms anisotropically
 and finally including the hydrogen atoms in calculated position
 and refining them with a riding model. Geometrical restrains (SADI)
 were applied to the carbon-chlorine bonds.

 Residual electron density peaks have no chemical sense.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0703P)²+22.6673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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_number_reflns         17319
_refine_ls_number_parameters     848
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CX2A C 0.3448(14) 0.4644(10) 0.9333(3) 0.082(5) Uiso 0.657(10) 1 d D . P A 1
HX2A H 0.2871 0.4242 0.9331 0.098 Uiso 0.657(10) 1 calc R U P A 1
Cl4A Cl 0.4581(3) 0.4093(3) 0.93962(14) 0.0885(16) Uiso 0.657(10) 1 d D . P A 1
Cl5A Cl 0.3443(6) 0.5362(4) 0.96846(16) 0.125(2) Uiso 0.657(10) 1 d D . P A 1
Cl6A Cl 0.3324(5) 0.5152(5) 0.89241(18) 0.124(2) Uiso 0.657(10) 1 d D . P A 1
CX2B C 0.3241(19) 0.475(2) 0.9401(5) 0.072(9) Uiso 0.343(10) 1 d D . P A 2
HX2B H 0.2797 0.4255 0.9337 0.086 Uiso 0.343(10) 1 calc R U P A 2
Cl4B Cl 0.3041(8) 0.5491(7) 0.9056(3) 0.101(4) Uiso 0.343(10) 1 d D . P A 2
Cl5B Cl 0.4509(9) 0.4416(9) 0.9548(4) 0.123(4) Uiso 0.343(10) 1 d D . P A 2
Cl6B Cl 0.2809(17) 0.5297(11) 0.9745(4) 0.182(7) Uiso 0.343(10) 1 d D . P A 2
C81 C 0.2429(5) 0.4031(4) 0.1565(2) 0.0517(18) Uani 1 1 d . . . B 2
H1A H 0.3004 0.4418 0.1614 0.078 Uiso 1 1 calc R U . B 2
H1B H 0.1823 0.4288 0.1635 0.078 Uiso 1 1 calc R U . B 2
H1C H 0.2299 0.3905 0.1313 0.078 Uiso 1 1 calc R U . B 2
C82 C 0.2785(5) 0.3294(5) 0.22990(18) 0.0497(18) Uani 1 1 d . . . B 2
H2A H 0.2920 0.2782 0.2438 0.075 Uiso 1 1 calc R U . B 2
H2B H 0.2132 0.3531 0.2337 0.075 Uiso 1 1 calc R U . B 2
H2C H 0.3328 0.3700 0.2372 0.075 Uiso 1 1 calc R U . B 2
C27 C 0.0470(4) 0.1973(4) 0.10552(13) 0.0289(12) Uani 1 1 d . . . B 2
C28 C 0.0283(5) 0.2828(4) 0.10197(16) 0.0367(14) Uani 1 1 d . . . B 2
H28 H 0.0736 0.3212 0.1152 0.044 Uiso 1 1 calc R U . B 2
C29 C -0.0568(5) 0.3132(5) 0.07910(18) 0.0448(16) Uani 1 1 d . . . B 2
H29 H -0.0697 0.3716 0.0776 0.054 Uiso 1 1 calc R U . B 2
C30 C -0.1209(5) 0.2590(5) 0.05898(18) 0.0489(18) Uani 1 1 d . . . B 2
H30 H -0.1773 0.2799 0.0432 0.059 Uiso 1 1 calc R U . B 2
C31 C -0.1032(5) 0.1721(5) 0.06166(17) 0.0465(17) Uani 1 1 d . . . B 2
H31 H -0.1477 0.1345 0.0477 0.056 Uiso 1 1 calc R U . B 2
C32 C -0.0201(5) 0.1413(4) 0.08497(16) 0.0390(14) Uani 1 1 d . . . B 2
H32 H -0.0086 0.0828 0.0870 0.047 Uiso 1 1 calc R U . B 2
C21 C 0.1154(4) 0.0624(4) 0.15342(14) 0.0277(12) Uani 1 1 d . . . B 2
C22 C 0.1838(4) -0.0016(4) 0.16484(14) 0.0315(12) Uani 1 1 d . . . B 2
H22 H 0.2522 0.0034 0.1609 0.038 Uiso 1 1 calc R U . B 2
C23 C 0.1546(5) -0.0731(4) 0.18192(16) 0.0432(15) Uani 1 1 d . . . B 2
H23 H 0.2027 -0.1158 0.1895 0.052 Uiso 1 1 calc R U . B 2
C24 C 0.0541(6) -0.0807(5) 0.18770(18) 0.0543(19) Uani 1 1 d . . . B 2
H24 H 0.0338 -0.1284 0.1995 0.065 Uiso 1 1 calc R U . B 2
C25 C -0.0169(6) -0.0180(5) 0.17613(18) 0.0506(18) Uani 1 1 d . . . B 2
H25 H -0.0856 -0.0240 0.1797 0.061 Uiso 1 1 calc R U . B 2
C26 C 0.0132(5) 0.0534(4) 0.15929(15) 0.0362(14) Uani 1 1 d . . . B 2
H26 H -0.0350 0.0960 0.1518 0.043 Uiso 1 1 calc R U . B 2
C41 C 0.5533(4) 0.1862(4) 0.14754(14) 0.0296(12) Uani 1 1 d . . . B 2
C42 C 0.5756(4) 0.2198(4) 0.11640(15) 0.0352(13) Uani 1 1 d . . . B 2
H42 H 0.5213 0.2337 0.0982 0.042 Uiso 1 1 calc R U . B 2
C43 C 0.6755(5) 0.2337(5) 0.11107(17) 0.0440(16) Uani 1 1 d . . . B 2
H43 H 0.6888 0.2579 0.0898 0.053 Uiso 1 1 calc R U . B 2
C44 C 0.7558(5) 0.2117(5) 0.13726(19) 0.0506(18) Uani 1 1 d . . . B 2
H44 H 0.8241 0.2194 0.1336 0.061 Uiso 1 1 calc R U . B 2
C45 C 0.7351(5) 0.1787(5) 0.16844(19) 0.0492(18) Uani 1 1 d . . . B 2
H45 H 0.7897 0.1640 0.1863 0.059 Uiso 1 1 calc R U . B 2
C46 C 0.6347(4) 0.1666(4) 0.17406(16) 0.0373(14) Uani 1 1 d . . . B 2
H46 H 0.6216 0.1450 0.1959 0.045 Uiso 1 1 calc R U . B 2
C47 C 0.4322(4) 0.0915(4) 0.18943(14) 0.0291(12) Uani 1 1 d . . . B 2
C52 C 0.4910(5) 0.0188(4) 0.18754(18) 0.0406(15) Uani 1 1 d . . . B 2
H52 H 0.5289 0.0120 0.1688 0.049 Uiso 1 1 calc R U . B 2
C51 C 0.4938(6) -0.0432(5) 0.2132(2) 0.056(2) Uani 1 1 d . . . B 2
H51 H 0.5323 -0.0926 0.2114 0.067 Uiso 1 1 calc R U . B 2
C50 C 0.4412(6) -0.0338(5) 0.2413(2) 0.062(2) Uani 1 1 d . . . B 2
H50 H 0.4450 -0.0758 0.2589 0.074 Uiso 1 1 calc R U . B 2
C49 C 0.3835(6) 0.0365(5) 0.24354(19) 0.056(2) Uani 1 1 d . . . B 2
H49 H 0.3464 0.0428 0.2625 0.067 Uiso 1 1 calc R U . B 2
C48 C 0.3790(5) 0.0994(4) 0.21787(16) 0.0380(14) Uani 1 1 d . . . B 2
H48 H 0.3392 0.1480 0.2198 0.046 Uiso 1 1 calc R U . B 2
C61 C 0.0993(4) 0.2257(4) 0.19332(14) 0.0315(13) Uani 1 1 d . . . B 2
C66 C 0.0190(5) 0.2844(4) 0.18872(16) 0.0373(14) Uani 1 1 d . . . B 2
H66 H 0.0148 0.3244 0.1703 0.045 Uiso 1 1 calc R U . B 2
C65 C -0.0544(5) 0.2838(5) 0.21112(18) 0.0455(17) Uani 1 1 d . . . B 2
H65 H -0.1084 0.3232 0.2075 0.055 Uiso 1 1 calc R U . B 2
C64 C -0.0497(5) 0.2267(5) 0.23847(17) 0.0450(17) Uani 1 1 d . . . B 2
C63 C 0.0302(6) 0.1693(5) 0.24326(18) 0.0491(17) Uani 1 1 d . . . B 2
H63 H 0.0344 0.1297 0.2618 0.059 Uiso 1 1 calc R U . B 2
C62 C 0.1050(5) 0.1693(5) 0.22093(15) 0.0397(15) Uani 1 1 d . . . B 2
H62 H 0.1595 0.1304 0.2248 0.048 Uiso 1 1 calc R U . B 2
C67 C -0.1309(6) 0.2250(6) 0.2627(2) 0.069(3) Uani 1 1 d . . . B 2
H67A H -0.1072 0.2576 0.2839 0.104 Uiso 1 1 calc R U . B 2
H67B H -0.1432 0.1671 0.2692 0.104 Uiso 1 1 calc R U . B 2
H67C H -0.1942 0.2494 0.2504 0.104 Uiso 1 1 calc R U . B 2
C71 C 0.4800(4) 0.3103(4) 0.19589(14) 0.0278(12) Uani 1 1 d . . . B 2
C72 C 0.5233(4) 0.2885(4) 0.23000(15) 0.0328(13) Uani 1 1 d . . . B 2
H72 H 0.4988 0.2409 0.2408 0.039 Uiso 1 1 calc R U . B 2
C73 C 0.6023(5) 0.3358(4) 0.24833(17) 0.0398(15) Uani 1 1 d . . . B 2
H73 H 0.6312 0.3198 0.2715 0.048 Uiso 1 1 calc R U . B 2
C74 C 0.6398(5) 0.4070(4) 0.23315(18) 0.0439(16) Uani 1 1 d . . . B 2
C75 C 0.5965(6) 0.4276(5) 0.19861(19) 0.0524(18) Uani 1 1 d . . . B 2
H75 H 0.6215 0.4749 0.1877 0.063 Uiso 1 1 calc R U . B 2
C76 C 0.5176(5) 0.3804(4) 0.17978(17) 0.0406(15) Uani 1 1 d . . . B 2
H76 H 0.4897 0.3955 0.1564 0.049 Uiso 1 1 calc R U . B 2
C77 C 0.7235(6) 0.4603(6) 0.2543(2) 0.069(2) Uani 1 1 d . . . B 2
H77A H 0.7827 0.4622 0.2420 0.104 Uiso 1 1 calc R U . B 2
H77B H 0.7434 0.4356 0.2776 0.104 Uiso 1 1 calc R U . B 2
H77C H 0.6980 0.5172 0.2567 0.104 Uiso 1 1 calc R U . B 2
C5 C 0.2087(5) 0.0343(4) 0.07521(17) 0.0409(16) Uani 1 1 d . . . B 2
H5 H 0.1344 0.0295 0.0764 0.049 Uiso 1 1 calc R U . B 2
C4 C 0.2418(5) 0.0857(4) 0.05073(15) 0.0366(14) Uani 1 1 d . . . B 2
H4 H 0.1925 0.1179 0.0335 0.044 Uiso 1 1 calc R U . B 2
C3 C 0.3461(5) 0.0586(4) 0.04175(15) 0.0342(13) Uani 1 1 d . . . B 2
H3 H 0.3707 0.0956 0.0239 0.041 Uiso 1 1 calc R U . B 2
C2 C 0.4091(4) 0.0677(4) 0.07882(15) 0.0329(13) Uani 1 1 d . . . B 2
H2 H 0.4829 0.0826 0.0818 0.039 Uiso 1 1 calc R U . B 2
C1 C 0.3707(5) 0.0142(4) 0.10400(16) 0.0396(15) Uani 1 1 d . . . B 2
H1 H 0.4177 -0.0075 0.1248 0.047 Uiso 1 1 calc R U . B 2
C6 C 0.2800(5) -0.0378(4) 0.08753(16) 0.0426(16) Uani 1 1 d . . . B 2
H6 H 0.2532 -0.0747 0.1049 0.051 Uiso 1 1 calc R U . B 2
C7 C 0.3080(5) -0.0863(4) 0.05612(16) 0.0373(14) Uani 1 1 d . . . B 2
C8 C 0.3071(6) -0.1721(5) 0.05115(18) 0.0487(17) Uani 1 1 d . . . B 2
C9 C 0.3411(6) -0.2064(5) 0.0217(2) 0.0538(19) Uani 1 1 d . . . B 2
C10 C 0.3742(5) -0.1548(5) -0.00297(18) 0.0503(19) Uani 1 1 d . . . B 2
C11 C 0.3734(5) -0.0682(4) 0.00147(16) 0.0407(15) Uani 1 1 d . . . B 2
C12 C 0.3426(4) -0.0333(4) 0.03130(14) 0.0329(13) Uani 1 1 d . . . B 2
C91 C 0.3844(7) 0.4238(5) 0.0839(2) 0.067(2) Uani 1 1 d . . . B 2
H91A H 0.3193 0.4446 0.0714 0.101 Uiso 1 1 calc R U . B 2
H91B H 0.4345 0.4228 0.0677 0.101 Uiso 1 1 calc R U . B 2
H91C H 0.4085 0.4607 0.1037 0.101 Uiso 1 1 calc R U . B 2
C92 C 0.1377(6) 0.2917(5) 0.02846(19) 0.0556(19) Uani 1 1 d . . . B 2
H92A H 0.1729 0.2817 0.0083 0.083 Uiso 1 1 calc R U . B 2
H92B H 0.0863 0.3355 0.0225 0.083 Uiso 1 1 calc R U . B 2
H92C H 0.1046 0.2400 0.0344 0.083 Uiso 1 1 calc R U . B 2
C93 C 0.3805(7) 0.3054(5) 0.0131(2) 0.062(2) Uani 1 1 d . . . B 2
H93A H 0.3263 0.3474 0.0104 0.093 Uiso 1 1 calc R U . B 2
H93B H 0.3775 0.2736 -0.0088 0.093 Uiso 1 1 calc R U . B 2
H93C H 0.4467 0.3333 0.0185 0.093 Uiso 1 1 calc R U . B 2
O1 O 0.3709(4) 0.3398(3) 0.09672(12) 0.0441(11) Uani 1 1 d . . . B 2
O2 O 0.2111(3) 0.3184(3) 0.05847(11) 0.0430(11) Uani 1 1 d . . . B 2
O3 O 0.3673(3) 0.2483(3) 0.04180(11) 0.0432(11) Uani 1 1 d . . . B 2
F1 F 0.2762(5) -0.2245(3) 0.07508(13) 0.0859(17) Uani 1 1 d . . . B 2
F2 F 0.3422(4) -0.2909(3) 0.01714(13) 0.0775(15) Uani 1 1 d . . . B 2
F3 F 0.4063(4) -0.1886(3) -0.03172(12) 0.0769(15) Uani 1 1 d . . . B 2
F4 F 0.4066(4) -0.0199(3) -0.02340(11) 0.0726(14) Uani 1 1 d . . . B 2
Si1 Si 0.27349(12) 0.30424(10) 0.18177(4) 0.0310(3) Uani 1 1 d . . . B 2
P1 P 0.16276(10) 0.15900(9) 0.13486(3) 0.0230(3) Uani 1 1 d . . . B 2
P2 P 0.41969(10) 0.17376(9) 0.15500(3) 0.0235(3) Uani 1 1 d . . . B 2
P3 P 0.31005(11) 0.26594(10) 0.07479(4) 0.0293(3) Uani 1 1 d . . . B 2
Cl19 Cl 0.17855(16) 0.30284(14) 0.92627(6) 0.0654(5) Uani 1 1 d . . . C 2
Ir1 Ir 0.30393(2) 0.13997(2) 0.10539(2) 0.02181(7) Uani 1 1 d . . . B 2
N1 N 0.1784(3) 0.2261(3) 0.17040(11) 0.0258(10) Uani 1 1 d . . . B 2
N2 N 0.3943(3) 0.2633(3) 0.17624(11) 0.0257(9) Uani 1 1 d . . . B 2
CX1 C 0.3177(9) 0.1411(8) 0.8881(3) 0.096(4) Uani 1 1 d . . . D 2
HX1 H 0.2611 0.1645 0.8994 0.116 Uiso 1 1 calc R U . D 2
Cl1 Cl 0.2948(3) 0.0287(3) 0.88125(12) 0.1479(16) Uani 1 1 d . . . D 2
Cl2 Cl 0.3102(5) 0.1838(5) 0.84819(12) 0.223(3) Uani 1 1 d . . . D 2
Cl3 Cl 0.4272(3) 0.1488(3) 0.91732(13) 0.1514(17) Uani 1 1 d . . . D 2
CX3A C 0.9641(16) 0.4061(13) 0.9423(5) 0.097(9) Uiso 0.607(8) 1 d D . P E 1
HX3A H 1.0060 0.3642 0.9316 0.116 Uiso 0.607(8) 1 calc R U P E 1
Cl7A Cl 0.8939(6) 0.3551(5) 0.97138(19) 0.120(2) Uiso 0.607(8) 1 d D . P E 1
Cl8A Cl 1.0443(6) 0.4819(5) 0.9654(2) 0.158(3) Uiso 0.607(8) 1 d D . P E 1
Cl9A Cl 0.8749(7) 0.4532(7) 0.9089(3) 0.183(4) Uiso 0.607(8) 1 d D . P E 1
CX3B C 0.955(3) 0.3968(10) 0.9349(5) 0.085(12) Uiso 0.393(8) 1 d D . P E 2
HX3B H 1.0296 0.3932 0.9336 0.102 Uiso 0.393(8) 1 calc R U P E 2
Cl7B Cl 0.9202(6) 0.3283(5) 0.9657(2) 0.077(2) Uiso 0.393(8) 1 d D . P E 2
Cl8B Cl 0.9109(9) 0.5007(8) 0.9308(3) 0.142(4) Uiso 0.393(8) 1 d D . P E 2
Cl9B Cl 0.8809(14) 0.3572(11) 0.8967(5) 0.213(8) Uiso 0.393(8) 1 d D . P E 2
CX4 C 0.3368(13) 0.6886(8) 0.1514(4) 0.132(5) Uani 1 1 d . . . . .
HX4 H 0.2969 0.6927 0.1272 0.159 Uiso 1 1 calc R U . . .
Cl10 Cl 0.2577(5) 0.6526(4) 0.18165(14) 0.194(2) Uani 1 1 d . . . . .
Cl11 Cl 0.4362(5) 0.6189(3) 0.15193(16) 0.190(2) Uani 1 1 d . . . . .
Cl12 Cl 0.3847(3) 0.7883(2) 0.16596(12) 0.1362(14) Uani 1 1 d . . . . .
CX5 C 0.9458(6) 0.8671(5) 0.05215(19) 0.0529(18) Uani 1 1 d . . . . .
HX5 H 0.9216 0.8079 0.0499 0.063 Uiso 1 1 calc R U . . .
Cl13 Cl 1.0267(2) 0.8854(2) 0.02074(7) 0.0896(8) Uani 1 1 d . . . . .
Cl14 Cl 1.0099(2) 0.88308(17) 0.09505(6) 0.0872(8) Uani 1 1 d . . . . .
Cl15 Cl 0.8391(2) 0.9342(2) 0.04297(7) 0.0957(8) Uani 1 1 d . . . . .
CX6 C 0.8949(8) 0.6185(6) 0.1589(3) 0.079(3) Uani 1 1 d . . . . .
HX6 H 0.8594 0.6361 0.1352 0.095 Uiso 1 1 calc R U . . .
Cl17 Cl 0.9897(4) 0.6895(3) 0.17408(13) 0.1701(18) Uani 1 1 d . . . . .
Cl16 Cl 0.9447(4) 0.5173(3) 0.15651(13) 0.172(2) Uani 1 1 d . . . . .
Cl18 Cl 0.8102(5) 0.6181(4) 0.18849(17) 0.209(3) 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
CX2A Cl4A 1.712(13) . ?
CX2A Cl6A 1.738(12) . ?
CX2A Cl5A 1.760(13) . ?
CX2A HX2A 0.9900 . ?
CX2B Cl6B 1.738(19) . ?
CX2B Cl4B 1.748(18) . ?
CX2B Cl5B 1.759(18) . ?
CX2B HX2B 0.9900 . ?
C81 Si1 1.848(7) . ?
C81 H1A 0.9700 . ?
C81 H1B 0.9700 . ?
C81 H1C 0.9700 . ?
C82 Si1 1.869(7) . ?
C82 H2A 0.9700 . ?
C82 H2B 0.9700 . ?
C82 H2C 0.9700 . ?
C27 C28 1.378(8) . ?
C27 C32 1.401(8) . ?
C27 P1 1.848(6) . ?
C28 C29 1.394(9) . ?
C28 H28 0.9400 . ?
C29 C30 1.355(10) . ?
C29 H29 0.9400 . ?
C30 C31 1.395(11) . ?
C30 H30 0.9400 . ?
C31 C32 1.387(9) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C21 C22 1.379(8) . ?
C21 C26 1.405(7) . ?
C21 P1 1.834(6) . ?
C22 C23 1.389(8) . ?
C22 H22 0.9400 . ?
C23 C24 1.380(10) . ?
C23 H23 0.9400 . ?
C24 C25 1.387(11) . ?
C24 H24 0.9400 . ?
C25 C26 1.388(9) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C41 C42 1.374(8) . ?
C41 C46 1.390(8) . ?
C41 P2 1.836(5) . ?
C42 C43 1.381(8) . ?
C42 H42 0.9400 . ?
C43 C44 1.381(10) . ?
C43 H43 0.9400 . ?
C44 C45 1.364(10) . ?
C44 H44 0.9400 . ?
C45 C46 1.386(8) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 C48 1.386(8) . ?
C47 C52 1.395(8) . ?
C47 P2 1.839(6) . ?
C52 C51 1.383(10) . ?
C52 H52 0.9400 . ?
C51 C50 1.372(11) . ?
C51 H51 0.9400 . ?
C50 C49 1.358(11) . ?
C50 H50 0.9400 . ?
C49 C48 1.390(9) . ?
C49 H49 0.9400 . ?
C48 H48 0.9400 . ?
C61 C62 1.374(9) . ?
C61 C66 1.397(8) . ?
C61 N1 1.461(6) . ?
C66 C65 1.386(8) . ?
C66 H66 0.9400 . ?
C65 C64 1.374(10) . ?
C65 H65 0.9400 . ?
C64 C63 1.380(10) . ?
C64 C67 1.518(8) . ?
C63 C62 1.399(8) . ?
C63 H63 0.9400 . ?
C62 H62 0.9400 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C71 C72 1.380(8) . ?
C71 C76 1.396(8) . ?
C71 N2 1.458(7) . ?
C72 C73 1.380(8) . ?
C72 H72 0.9400 . ?
C73 C74 1.391(10) . ?
C73 H73 0.9400 . ?
C74 C75 1.390(10) . ?
C74 C77 1.517(9) . ?
C75 C76 1.386(9) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C5 C4 1.360(9) . ?
C5 C6 1.505(10) . ?
C5 Ir1 2.290(6) . ?
C5 H5 0.9900 . ?
C4 C3 1.528(8) . ?
C4 Ir1 2.285(5) . ?
C4 H4 0.9900 . ?
C3 C12 1.505(8) . ?
C3 C2 1.530(8) . ?
C3 H3 0.9900 . ?
C2 C1 1.430(9) . ?
C2 Ir1 2.166(5) . ?
C2 H2 0.9900 . ?
C1 C6 1.504(9) . ?
C1 Ir1 2.179(6) . ?
C1 H1 0.9900 . ?
C6 C7 1.515(8) . ?
C6 H6 0.9900 . ?
C7 C8 1.371(9) . ?
C7 C12 1.394(9) . ?
C8 F1 1.343(8) . ?
C8 C9 1.382(9) . ?
C9 F2 1.350(8) . ?
C9 C10 1.368(11) . ?
C10 F3 1.346(7) . ?
C10 C11 1.381(10) . ?
C11 F4 1.343(8) . ?
C11 C12 1.382(8) . ?
C91 O1 1.438(8) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C92 O2 1.441(8) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
C93 O3 1.452(7) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 H93C 0.9700 . ?
O1 P3 1.581(5) . ?
O2 P3 1.589(4) . ?
O3 P3 1.589(4) . ?
Si1 N2 1.761(5) . ?
Si1 N1 1.765(5) . ?
P1 N1 1.709(4) . ?
P1 Ir1 2.3372(13) . ?
P2 N2 1.691(5) . ?
P2 Ir1 2.3001(14) . ?
P3 Ir1 2.3173(15) . ?
CX1 Cl2 1.653(11) . ?
CX1 Cl3 1.684(12) . ?
CX1 Cl1 1.816(13) . ?
CX1 HX1 0.9900 . ?
CX3A Cl8A 1.745(15) . ?
CX3A Cl7A 1.749(16) . ?
CX3A Cl9A 1.759(15) . ?
CX3A HX3A 0.9900 . ?
CX3B Cl7B 1.715(18) . ?
CX3B Cl9B 1.74(2) . ?
CX3B Cl8B 1.74(2) . ?
CX3B HX3B 0.9900 . ?
CX4 Cl11 1.709(16) . ?
CX4 Cl12 1.757(14) . ?
CX4 Cl10 1.765(16) . ?
CX4 HX4 0.9900 . ?
CX5 Cl14 1.739(7) . ?
CX5 Cl13 1.747(7) . ?
CX5 Cl15 1.752(9) . ?
CX5 HX5 0.9900 . ?
CX6 Cl18 1.707(10) . ?
CX6 Cl17 1.712(11) . ?
CX6 Cl16 1.739(11) . ?
CX6 HX6 0.9900 . ?

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
Cl4A CX2A Cl6A 108.7(9) . . ?
Cl4A CX2A Cl5A 109.1(9) . . ?
Cl6A CX2A Cl5A 111.9(9) . . ?
Cl4A CX2A HX2A 109.0 . . ?
Cl6A CX2A HX2A 109.0 . . ?
Cl5A CX2A HX2A 109.0 . . ?
Cl6B CX2B Cl4B 102.0(14) . . ?
Cl6B CX2B Cl5B 108.5(15) . . ?
Cl4B CX2B Cl5B 117.8(16) . . ?
Cl6B CX2B HX2B 109.4 . . ?
Cl4B CX2B HX2B 109.4 . . ?
Cl5B CX2B HX2B 109.4 . . ?
Si1 C81 H1A 109.5 . . ?
Si1 C81 H1B 109.5 . . ?
H1A C81 H1B 109.5 . . ?
Si1 C81 H1C 109.5 . . ?
H1A C81 H1C 109.5 . . ?
H1B C81 H1C 109.5 . . ?
Si1 C82 H2A 109.5 . . ?
Si1 C82 H2B 109.5 . . ?
H2A C82 H2B 109.5 . . ?
Si1 C82 H2C 109.5 . . ?
H2A C82 H2C 109.5 . . ?
H2B C82 H2C 109.5 . . ?
C28 C27 C32 118.6(6) . . ?
C28 C27 P1 120.0(5) . . ?
C32 C27 P1 121.3(5) . . ?
C27 C28 C29 120.9(6) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 120.3(7) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.0(6) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.9(7) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.2(7) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C22 C21 C26 118.0(5) . . ?
C22 C21 P1 119.3(4) . . ?
C26 C21 P1 122.5(5) . . ?
C21 C22 C23 122.1(6) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 119.2(7) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.2(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C42 C41 C46 118.1(5) . . ?
C42 C41 P2 120.9(4) . . ?
C46 C41 P2 120.9(4) . . ?
C41 C42 C43 121.7(6) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C44 119.6(6) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 119.5(6) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.8(6) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 120.2(6) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C48 C47 C52 117.9(6) . . ?
C48 C47 P2 119.7(5) . . ?
C52 C47 P2 122.4(5) . . ?
C51 C52 C47 120.1(7) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?
C50 C51 C52 121.0(7) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C49 C50 C51 119.5(7) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C49 C48 120.3(7) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C47 C48 C49 121.0(7) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C62 C61 C66 118.5(5) . . ?
C62 C61 N1 120.2(5) . . ?
C66 C61 N1 121.2(5) . . ?
C65 C66 C61 120.3(6) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C64 C65 C66 121.3(6) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C65 C64 C63 118.4(6) . . ?
C65 C64 C67 121.4(7) . . ?
C63 C64 C67 120.2(7) . . ?
C64 C63 C62 121.0(7) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C61 C62 C63 120.5(6) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C76 119.4(5) . . ?
C72 C71 N2 122.0(5) . . ?
C76 C71 N2 118.6(5) . . ?
C71 C72 C73 120.6(6) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
C72 C73 C74 121.1(6) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C75 C74 C73 117.7(6) . . ?
C75 C74 C77 122.0(7) . . ?
C73 C74 C77 120.4(7) . . ?
C76 C75 C74 121.9(6) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 C71 119.3(6) . . ?
C75 C76 H76 120.4 . . ?
C71 C76 H76 120.4 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C4 C5 C6 114.6(5) . . ?
C4 C5 Ir1 72.5(3) . . ?
C6 C5 Ir1 97.5(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
Ir1 C5 H5 120.1 . . ?
C5 C4 C3 112.4(6) . . ?
C5 C4 Ir1 72.9(3) . . ?
C3 C4 Ir1 95.9(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
Ir1 C4 H4 121.1 . . ?
C12 C3 C4 109.9(5) . . ?
C12 C3 C2 109.0(5) . . ?
C4 C3 C2 98.2(4) . . ?
C12 C3 H3 112.9 . . ?
C4 C3 H3 112.9 . . ?
C2 C3 H3 112.9 . . ?
C1 C2 C3 111.5(5) . . ?
C1 C2 Ir1 71.3(3) . . ?
C3 C2 Ir1 100.8(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
Ir1 C2 H2 120.6 . . ?
C2 C1 C6 112.6(5) . . ?
C2 C1 Ir1 70.3(3) . . ?
C6 C1 Ir1 102.3(4) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
Ir1 C1 H1 120.1 . . ?
C1 C6 C5 97.6(5) . . ?
C1 C6 C7 109.4(5) . . ?
C5 C6 C7 110.7(5) . . ?
C1 C6 H6 112.7 . . ?
C5 C6 H6 112.7 . . ?
C7 C6 H6 112.7 . . ?
C8 C7 C12 119.9(6) . . ?
C8 C7 C6 127.8(6) . . ?
C12 C7 C6 112.2(5) . . ?
F1 C8 C7 121.0(6) . . ?
F1 C8 C9 118.6(7) . . ?
C7 C8 C9 120.3(7) . . ?
F2 C9 C10 119.3(6) . . ?
F2 C9 C8 120.4(8) . . ?
C10 C9 C8 120.2(7) . . ?
F3 C10 C9 119.9(7) . . ?
F3 C10 C11 120.2(7) . . ?
C9 C10 C11 119.9(6) . . ?
F4 C11 C10 118.0(6) . . ?
F4 C11 C12 121.5(6) . . ?
C10 C11 C12 120.5(6) . . ?
C11 C12 C7 119.2(6) . . ?
C11 C12 C3 127.1(6) . . ?
C7 C12 C3 113.6(5) . . ?
O1 C91 H91A 109.5 . . ?
O1 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O1 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O2 C92 H92A 109.5 . . ?
O2 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O2 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O3 C93 H93A 109.5 . . ?
O3 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O3 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 O1 P3 125.6(5) . . ?
C92 O2 P3 124.4(5) . . ?
C93 O3 P3 128.0(5) . . ?
N2 Si1 N1 109.4(2) . . ?
N2 Si1 C81 112.1(3) . . ?
N1 Si1 C81 112.1(3) . . ?
N2 Si1 C82 107.6(3) . . ?
N1 Si1 C82 107.8(3) . . ?
C81 Si1 C82 107.7(4) . . ?
N1 P1 C21 102.6(2) . . ?
N1 P1 C27 105.2(2) . . ?
C21 P1 C27 102.1(3) . . ?
N1 P1 Ir1 117.05(15) . . ?
C21 P1 Ir1 114.98(18) . . ?
C27 P1 Ir1 113.24(17) . . ?
N2 P2 C41 104.5(2) . . ?
N2 P2 C47 104.7(2) . . ?
C41 P2 C47 101.8(3) . . ?
N2 P2 Ir1 115.69(16) . . ?
C41 P2 Ir1 115.20(18) . . ?
C47 P2 Ir1 113.38(18) . . ?
O1 P3 O2 97.9(3) . . ?
O1 P3 O3 106.6(3) . . ?
O2 P3 O3 104.1(2) . . ?
O1 P3 Ir1 115.10(17) . . ?
O2 P3 Ir1 123.79(18) . . ?
O3 P3 Ir1 107.78(18) . . ?
C2 Ir1 C1 38.4(2) . . ?
C2 Ir1 C4 62.5(2) . . ?
C1 Ir1 C4 73.9(2) . . ?
C2 Ir1 C5 73.7(2) . . ?
C1 Ir1 C5 60.8(2) . . ?
C4 Ir1 C5 34.6(2) . . ?
C2 Ir1 P2 96.74(15) . . ?
C1 Ir1 P2 90.80(16) . . ?
C4 Ir1 P2 159.23(16) . . ?
C5 Ir1 P2 145.48(19) . . ?
C2 Ir1 P3 98.28(17) . . ?
C1 Ir1 P3 136.66(18) . . ?
C4 Ir1 P3 84.24(17) . . ?
C5 Ir1 P3 115.76(19) . . ?
P2 Ir1 P3 98.25(5) . . ?
C2 Ir1 P1 155.18(17) . . ?
C1 Ir1 P1 118.92(19) . . ?
C4 Ir1 P1 106.76(16) . . ?
C5 Ir1 P1 85.49(15) . . ?
P2 Ir1 P1 92.84(5) . . ?
P3 Ir1 P1 102.94(5) . . ?
C61 N1 P1 117.6(3) . . ?
C61 N1 Si1 113.6(3) . . ?
P1 N1 Si1 128.6(2) . . ?
C71 N2 P2 118.6(3) . . ?
C71 N2 Si1 113.1(3) . . ?
P2 N2 Si1 128.0(3) . . ?
Cl2 CX1 Cl3 120.1(8) . . ?
Cl2 CX1 Cl1 106.5(7) . . ?
Cl3 CX1 Cl1 105.7(6) . . ?
Cl2 CX1 HX1 108.0 . . ?
Cl3 CX1 HX1 108.0 . . ?
Cl1 CX1 HX1 108.0 . . ?
Cl8A CX3A Cl7A 109.5(12) . . ?
Cl8A CX3A Cl9A 111.1(12) . . ?
Cl7A CX3A Cl9A 107.2(12) . . ?
Cl8A CX3A HX3A 109.7 . . ?
Cl7A CX3A HX3A 109.7 . . ?
Cl9A CX3A HX3A 109.7 . . ?
Cl7B CX3B Cl9B 99.8(15) . . ?
Cl7B CX3B Cl8B 122(2) . . ?
Cl9B CX3B Cl8B 97.4(15) . . ?
Cl7B CX3B HX3B 111.7 . . ?
Cl9B CX3B HX3B 111.7 . . ?
Cl8B CX3B HX3B 111.7 . . ?
Cl11 CX4 Cl12 109.8(9) . . ?
Cl11 CX4 Cl10 108.3(8) . . ?
Cl12 CX4 Cl10 107.6(8) . . ?
Cl11 CX4 HX4 110.4 . . ?
Cl12 CX4 HX4 110.4 . . ?
Cl10 CX4 HX4 110.4 . . ?
Cl14 CX5 Cl13 111.2(4) . . ?
Cl14 CX5 Cl15 110.9(4) . . ?
Cl13 CX5 Cl15 108.6(4) . . ?
Cl14 CX5 HX5 108.7 . . ?
Cl13 CX5 HX5 108.7 . . ?
Cl15 CX5 HX5 108.7 . . ?
Cl18 CX6 Cl17 107.2(6) . . ?
Cl18 CX6 Cl16 108.7(6) . . ?
Cl17 CX6 Cl16 111.1(7) . . ?
Cl18 CX6 HX6 109.9 . . ?
Cl17 CX6 HX6 109.9 . . ?
Cl16 CX6 HX6 109.9 . . ?

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
C32 C27 C28 C29 1.5(8) . . . . ?
P1 C27 C28 C29 177.9(5) . . . . ?
C27 C28 C29 C30 -2.3(9) . . . . ?
C28 C29 C30 C31 1.4(10) . . . . ?
C29 C30 C31 C32 0.1(10) . . . . ?
C30 C31 C32 C27 -0.7(9) . . . . ?
C28 C27 C32 C31 0.0(8) . . . . ?
P1 C27 C32 C31 -176.3(5) . . . . ?
C26 C21 C22 C23 -0.5(8) . . . . ?
P1 C21 C22 C23 174.3(5) . . . . ?
C21 C22 C23 C24 0.0(10) . . . . ?
C22 C23 C24 C25 0.9(11) . . . . ?
C23 C24 C25 C26 -1.3(11) . . . . ?
C24 C25 C26 C21 0.8(10) . . . . ?
C22 C21 C26 C25 0.1(9) . . . . ?
P1 C21 C26 C25 -174.6(5) . . . . ?
C46 C41 C42 C43 0.3(9) . . . . ?
P2 C41 C42 C43 176.6(5) . . . . ?
C41 C42 C43 C44 1.5(10) . . . . ?
C42 C43 C44 C45 -1.8(11) . . . . ?
C43 C44 C45 C46 0.3(12) . . . . ?
C44 C45 C46 C41 1.5(11) . . . . ?
C42 C41 C46 C45 -1.8(10) . . . . ?
P2 C41 C46 C45 -178.0(5) . . . . ?
C48 C47 C52 C51 1.0(9) . . . . ?
P2 C47 C52 C51 -176.8(5) . . . . ?
C47 C52 C51 C50 -1.6(10) . . . . ?
C52 C51 C50 C49 1.5(12) . . . . ?
C51 C50 C49 C48 -1.0(12) . . . . ?
C52 C47 C48 C49 -0.5(9) . . . . ?
P2 C47 C48 C49 177.3(5) . . . . ?
C50 C49 C48 C47 0.5(11) . . . . ?
C62 C61 C66 C65 -1.6(9) . . . . ?
N1 C61 C66 C65 -178.9(5) . . . . ?
C61 C66 C65 C64 0.7(9) . . . . ?
C66 C65 C64 C63 0.0(10) . . . . ?
C66 C65 C64 C67 -179.0(6) . . . . ?
C65 C64 C63 C62 0.2(10) . . . . ?
C67 C64 C63 C62 179.2(6) . . . . ?
C66 C61 C62 C63 1.7(9) . . . . ?
N1 C61 C62 C63 179.1(5) . . . . ?
C64 C63 C62 C61 -1.1(10) . . . . ?
C76 C71 C72 C73 0.7(9) . . . . ?
N2 C71 C72 C73 -177.9(5) . . . . ?
C71 C72 C73 C74 0.5(9) . . . . ?
C72 C73 C74 C75 -1.3(10) . . . . ?
C72 C73 C74 C77 177.4(7) . . . . ?
C73 C74 C75 C76 0.9(11) . . . . ?
C77 C74 C75 C76 -177.7(7) . . . . ?
C74 C75 C76 C71 0.2(11) . . . . ?
C72 C71 C76 C75 -1.1(10) . . . . ?
N2 C71 C76 C75 177.6(6) . . . . ?
C6 C5 C4 C3 -0.8(7) . . . . ?
Ir1 C5 C4 C3 89.5(4) . . . . ?
C6 C5 C4 Ir1 -90.3(5) . . . . ?
C5 C4 C3 C12 52.9(6) . . . . ?
Ir1 C4 C3 C12 126.8(4) . . . . ?
C5 C4 C3 C2 -60.8(6) . . . . ?
Ir1 C4 C3 C2 13.2(4) . . . . ?
C12 C3 C2 C1 -54.4(6) . . . . ?
C4 C3 C2 C1 60.0(6) . . . . ?
C12 C3 C2 Ir1 -128.4(4) . . . . ?
C4 C3 C2 Ir1 -14.1(5) . . . . ?
C3 C2 C1 C6 0.9(7) . . . . ?
Ir1 C2 C1 C6 95.5(5) . . . . ?
C3 C2 C1 Ir1 -94.6(4) . . . . ?
C2 C1 C6 C5 -61.3(6) . . . . ?
Ir1 C1 C6 C5 12.2(5) . . . . ?
C2 C1 C6 C7 53.9(7) . . . . ?
Ir1 C1 C6 C7 127.4(5) . . . . ?
C4 C5 C6 C1 62.6(6) . . . . ?
Ir1 C5 C6 C1 -11.5(4) . . . . ?
C4 C5 C6 C7 -51.5(7) . . . . ?
Ir1 C5 C6 C7 -125.6(5) . . . . ?
C1 C6 C7 C8 121.0(7) . . . . ?
C5 C6 C7 C8 -132.5(7) . . . . ?
C1 C6 C7 C12 -55.6(7) . . . . ?
C5 C6 C7 C12 50.9(7) . . . . ?
C12 C7 C8 F1 178.5(6) . . . . ?
C6 C7 C8 F1 2.1(12) . . . . ?
C12 C7 C8 C9 0.4(11) . . . . ?
C6 C7 C8 C9 -176.0(7) . . . . ?
F1 C8 C9 F2 0.6(11) . . . . ?
C7 C8 C9 F2 178.7(7) . . . . ?
F1 C8 C9 C10 -179.3(7) . . . . ?
C7 C8 C9 C10 -1.1(11) . . . . ?
F2 C9 C10 F3 0.8(11) . . . . ?
C8 C9 C10 F3 -179.4(7) . . . . ?
F2 C9 C10 C11 -180.0(6) . . . . ?
C8 C9 C10 C11 -0.2(11) . . . . ?
F3 C10 C11 F4 -0.8(10) . . . . ?
C9 C10 C11 F4 180.0(6) . . . . ?
F3 C10 C11 C12 -178.6(6) . . . . ?
C9 C10 C11 C12 2.1(10) . . . . ?
F4 C11 C12 C7 179.4(6) . . . . ?
C10 C11 C12 C7 -2.8(9) . . . . ?
F4 C11 C12 C3 -3.6(10) . . . . ?
C10 C11 C12 C3 174.2(6) . . . . ?
C8 C7 C12 C11 1.6(9) . . . . ?
C6 C7 C12 C11 178.5(6) . . . . ?
C8 C7 C12 C3 -175.8(6) . . . . ?
C6 C7 C12 C3 1.1(8) . . . . ?
C4 C3 C12 C11 130.0(6) . . . . ?
C2 C3 C12 C11 -123.4(6) . . . . ?
C4 C3 C12 C7 -52.9(7) . . . . ?
C2 C3 C12 C7 53.7(7) . . . . ?
C22 C21 P1 N1 -97.2(5) . . . . ?
C26 C21 P1 N1 77.4(5) . . . . ?
C22 C21 P1 C27 154.0(4) . . . . ?
C26 C21 P1 C27 -31.5(5) . . . . ?
C22 C21 P1 Ir1 31.0(5) . . . . ?
C26 C21 P1 Ir1 -154.5(4) . . . . ?
C28 C27 P1 N1 37.2(5) . . . . ?
C32 C27 P1 N1 -146.6(4) . . . . ?
C28 C27 P1 C21 144.0(4) . . . . ?
C32 C27 P1 C21 -39.7(5) . . . . ?
C28 C27 P1 Ir1 -91.8(4) . . . . ?
C32 C27 P1 Ir1 84.4(5) . . . . ?
C42 C41 P2 N2 -93.2(5) . . . . ?
C46 C41 P2 N2 82.9(5) . . . . ?
C42 C41 P2 C47 158.0(5) . . . . ?
C46 C41 P2 C47 -25.8(6) . . . . ?
C42 C41 P2 Ir1 34.9(6) . . . . ?
C46 C41 P2 Ir1 -149.0(4) . . . . ?
C48 C47 P2 N2 28.5(5) . . . . ?
C52 C47 P2 N2 -153.7(5) . . . . ?
C48 C47 P2 C41 137.2(5) . . . . ?
C52 C47 P2 C41 -45.1(5) . . . . ?
C48 C47 P2 Ir1 -98.4(5) . . . . ?
C52 C47 P2 Ir1 79.3(5) . . . . ?
C91 O1 P3 O2 -45.9(6) . . . . ?
C91 O1 P3 O3 61.4(7) . . . . ?
C91 O1 P3 Ir1 -179.2(6) . . . . ?
C92 O2 P3 O1 162.9(5) . . . . ?
C92 O2 P3 O3 53.5(6) . . . . ?
C92 O2 P3 Ir1 -69.7(5) . . . . ?
C93 O3 P3 O1 -62.6(6) . . . . ?
C93 O3 P3 O2 40.3(6) . . . . ?
C93 O3 P3 Ir1 173.3(6) . . . . ?
C62 C61 N1 P1 86.8(6) . . . . ?
C66 C61 N1 P1 -95.9(6) . . . . ?
C62 C61 N1 Si1 -98.2(6) . . . . ?
C66 C61 N1 Si1 79.1(6) . . . . ?
C21 P1 N1 C61 -41.0(5) . . . . ?
C27 P1 N1 C61 65.4(5) . . . . ?
Ir1 P1 N1 C61 -167.9(3) . . . . ?
C21 P1 N1 Si1 144.8(4) . . . . ?
C27 P1 N1 Si1 -108.7(4) . . . . ?
Ir1 P1 N1 Si1 18.0(4) . . . . ?
N2 Si1 N1 C61 141.8(4) . . . . ?
C81 Si1 N1 C61 -93.2(5) . . . . ?
C82 Si1 N1 C61 25.1(5) . . . . ?
N2 Si1 N1 P1 -43.9(4) . . . . ?
C81 Si1 N1 P1 81.1(4) . . . . ?
C82 Si1 N1 P1 -160.6(4) . . . . ?
C72 C71 N2 P2 -82.7(6) . . . . ?
C76 C71 N2 P2 98.6(6) . . . . ?
C72 C71 N2 Si1 91.4(6) . . . . ?
C76 C71 N2 Si1 -87.2(6) . . . . ?
C41 P2 N2 C71 -23.6(4) . . . . ?
C47 P2 N2 C71 83.1(4) . . . . ?
Ir1 P2 N2 C71 -151.4(3) . . . . ?
C41 P2 N2 Si1 163.2(3) . . . . ?
C47 P2 N2 Si1 -90.1(4) . . . . ?
Ir1 P2 N2 Si1 35.4(4) . . . . ?
N1 Si1 N2 C71 -160.2(4) . . . . ?
C81 Si1 N2 C71 74.8(5) . . . . ?
C82 Si1 N2 C71 -43.4(5) . . . . ?
N1 Si1 N2 P2 13.3(4) . . . . ?
C81 Si1 N2 P2 -111.7(4) . . . . ?
C82 Si1 N2 P2 130.1(4) . . . . ?

_refine_diff_density_max         1.767
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431019'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-20 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         'C52 H46 Cl F4 Ir N2 P2 Si, C H2 Cl2'
_chemical_formula_sum            'C53 H48 Cl3 F4 Ir N2 P2 Si'
_chemical_formula_weight         1177.51

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'
Si Si 0.0817 0.0704 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.2012(5)
_cell_length_b                   11.3266(5)
_cell_length_c                   21.6766(10)
_cell_angle_alpha                81.3430(10)
_cell_angle_beta                 87.5760(10)
_cell_angle_gamma                76.0320(10)
_cell_volume                     2402.82(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.217
_cell_measurement_theta_max      27.578

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.092
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_T_max  0.8568
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
 within SAINT+ package, v. 6.45.   
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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 SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            38667
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.872
_diffrn_reflns_theta_max         28.629
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11361
_reflns_number_gt                10063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'

_refine_special_details          
;
 The metal center was located by the Patterson method and the
 remaining non-hydrogen atoms were located in the difference Fourier map.
 Anisotropic refinement of all non-hydrogen atoms was applied. 
 
 The coordinates of the hydrogen atom of the tetrafluorobenzobarrelene
 ligand were obtained from the difference Fourier map and were refined
 freely. The remaining hydrogen atoms were included in calculated
 positions and refined with a riding model. 

 The disordered molecule of dichloromethane was included in the model
 defining two sets of coordinates for its atoms with complementary
 occupancy factors, refining the non-hydrogen atoms anisotropically
 and finally including the hydrogen atoms in calculated position
 and refining them with a riding model. Geometrical restrains (SADI)
 were applied to the carbon-chlorine bonds.

 Residual electron density peaks have no chemical sense.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+1.8010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11361
_refine_ls_number_parameters     651
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0591
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3A Cl 1.2252(2) 0.33181(19) 0.48869(9) 0.0638(8) Uani 0.542(3) 1 d D . P A 1
Cl2A Cl 1.2013(3) 0.4466(2) 0.60151(13) 0.0462(6) Uani 0.542(3) 1 d D . P A 1
C90A C 1.1217(9) 0.3941(10) 0.5456(4) 0.062(3) Uani 0.542(3) 1 d D . P A 1
H90A H 1.0759 0.3314 0.5669 0.075 Uiso 0.542(3) 1 calc R U P A 1
H90B H 1.0511 0.4637 0.5254 0.075 Uiso 0.542(3) 1 calc R U P A 1
Cl3B Cl 1.4393(3) 0.4421(3) 0.51594(13) 0.0738(10) Uani 0.458(3) 1 d D . P A 2
Cl2B Cl 1.1885(4) 0.4099(4) 0.5758(2) 0.0803(14) Uani 0.458(3) 1 d D . P A 2
C90B C 1.3290(9) 0.3447(8) 0.5364(4) 0.055(3) Uani 0.458(3) 1 d D . P A 2
H90C H 1.3007 0.3204 0.4980 0.065 Uiso 0.458(3) 1 calc R U P A 2
H90D H 1.3783 0.2690 0.5627 0.065 Uiso 0.458(3) 1 calc R U P A 2
Ir1 Ir 0.90056(2) 0.79176(2) 0.73480(2) 0.01627(4) Uani 1 1 d . . . . .
P1 P 0.91814(7) 0.59751(7) 0.78865(3) 0.01575(14) Uani 1 1 d . . . . .
P2 P 0.67368(7) 0.84638(7) 0.75160(3) 0.01645(15) Uani 1 1 d . . . . .
Si1 Si 0.70004(7) 0.69895(7) 0.88466(4) 0.01645(16) Uani 1 1 d . . . . .
N2 N 0.6257(2) 0.8188(2) 0.82683(11) 0.0166(5) Uani 1 1 d . . . . .
N1 N 0.8059(2) 0.5819(2) 0.84809(10) 0.0162(5) Uani 1 1 d . . . . .
C76 C 0.3764(3) 0.8852(3) 0.83707(14) 0.0222(6) Uani 1 1 d . . . . .
H76 H 0.3669 0.8173 0.8182 0.027 Uiso 1 1 calc R U . . .
C73 C 0.4028(3) 1.0806(3) 0.89439(14) 0.0222(6) Uani 1 1 d . . . . .
H73 H 0.4124 1.1468 0.9146 0.027 Uiso 1 1 calc R U . . .
C61 C 0.8024(3) 0.4595(2) 0.87875(13) 0.0164(5) Uani 1 1 d . . . . .
C71 C 0.5051(3) 0.9011(3) 0.84717(13) 0.0180(6) Uani 1 1 d . . . . .
C72 C 0.5172(3) 0.9985(3) 0.87623(13) 0.0194(6) Uani 1 1 d . . . . .
H72 H 0.6042 1.0093 0.8838 0.023 Uiso 1 1 calc R U . . .
C74 C 0.2739(3) 1.0668(3) 0.88324(13) 0.0207(6) Uani 1 1 d . . . . .
C62 C 0.8758(3) 0.4074(3) 0.93258(13) 0.0183(6) Uani 1 1 d . . . . .
H62 H 0.9324 0.4505 0.9489 0.022 Uiso 1 1 calc R U . . .
C66 C 0.7205(3) 0.3942(3) 0.85557(13) 0.0206(6) Uani 1 1 d . . . . .
H66 H 0.6689 0.4290 0.8190 0.025 Uiso 1 1 calc R U . . .
C63 C 0.8667(3) 0.2925(3) 0.96267(13) 0.0202(6) Uani 1 1 d . . . . .
H63 H 0.9159 0.2589 1.0000 0.024 Uiso 1 1 calc R U . . .
C81 C 0.7851(3) 0.7516(3) 0.94564(13) 0.0217(6) Uani 1 1 d . . . . .
H81A H 0.8567 0.7893 0.9264 0.032 Uiso 1 1 calc R U . . .
H81B H 0.8246 0.6812 0.9768 0.032 Uiso 1 1 calc R U . . .
H81C H 0.7190 0.8122 0.9659 0.032 Uiso 1 1 calc R U . . .
C47 C 0.5781(3) 0.7687(3) 0.70780(13) 0.0179(6) Uani 1 1 d . . . . .
C52 C 0.5320(3) 0.6682(3) 0.73793(14) 0.0213(6) Uani 1 1 d . . . . .
H52 H 0.5433 0.6450 0.7817 0.026 Uiso 1 1 calc R U . . .
C48 C 0.5579(3) 0.8024(3) 0.64373(14) 0.0229(6) Uani 1 1 d . . . . .
H48 H 0.5864 0.8718 0.6226 0.027 Uiso 1 1 calc R U . . .
C51 C 0.4697(3) 0.6018(3) 0.70439(15) 0.0246(6) Uani 1 1 d . . . . .
H51 H 0.4387 0.5336 0.7252 0.030 Uiso 1 1 calc R U . . .
C82 C 0.5617(3) 0.6362(3) 0.92595(14) 0.0231(6) Uani 1 1 d . . . . .
H82A H 0.5025 0.6996 0.9472 0.035 Uiso 1 1 calc R U . . .
H82B H 0.6008 0.5649 0.9567 0.035 Uiso 1 1 calc R U . . .
H82C H 0.5092 0.6110 0.8956 0.035 Uiso 1 1 calc R U . . .
C1 C 0.9192(3) 0.9349(3) 0.66136(14) 0.0211(6) Uani 1 1 d . . . . .
C2 C 0.8934(3) 0.8337(3) 0.63571(13) 0.0215(6) Uani 1 1 d . . . . .
C4 C 1.0856(3) 0.7078(3) 0.68112(13) 0.0229(6) Uani 1 1 d . . . . .
C77 C 0.1493(3) 1.1547(3) 0.90327(15) 0.0253(7) Uani 1 1 d . . . . .
H77A H 0.0700 1.1443 0.8826 0.038 Uiso 1 1 calc R U . . .
H77B H 0.1586 1.2394 0.8916 0.038 Uiso 1 1 calc R U . . .
H77C H 0.1381 1.1378 0.9486 0.038 Uiso 1 1 calc R U . . .
C5 C 1.1125(3) 0.8023(3) 0.70780(13) 0.0212(6) Uani 1 1 d . . . . .
C64 C 0.7875(3) 0.2257(3) 0.93955(14) 0.0219(6) Uani 1 1 d . . . . .
C49 C 0.4967(3) 0.7352(3) 0.61067(15) 0.0277(7) Uani 1 1 d . . . . .
H49 H 0.4845 0.7582 0.5669 0.033 Uiso 1 1 calc R U . . .
C75 C 0.2631(3) 0.9682(3) 0.85455(14) 0.0242(6) Uani 1 1 d . . . . .
H75 H 0.1760 0.9574 0.8468 0.029 Uiso 1 1 calc R U . . .
C12 C 1.1092(3) 0.8176(3) 0.57534(13) 0.0222(6) Uani 1 1 d . . . . .
C7 C 1.1352(3) 0.9149(3) 0.60170(14) 0.0233(6) Uani 1 1 d . . . . .
C3 C 1.0221(3) 0.7459(3) 0.61658(14) 0.0227(6) Uani 1 1 d . . . . .
C65 C 0.7139(3) 0.2789(3) 0.88559(14) 0.0231(6) Uani 1 1 d . . . . .
H65 H 0.6581 0.2352 0.8691 0.028 Uiso 1 1 calc R U . . .
C50 C 0.4530(3) 0.6351(3) 0.64074(16) 0.0295(7) Uani 1 1 d . . . . .
H50 H 0.4114 0.5892 0.6177 0.035 Uiso 1 1 calc R U . . .
C8 C 1.2124(3) 0.9876(3) 0.56908(15) 0.0268(7) Uani 1 1 d . . . . .
C9 C 1.2666(3) 0.9642(3) 0.51124(15) 0.0293(7) Uani 1 1 d . . . . .
C10 C 1.2420(3) 0.8685(3) 0.48544(14) 0.0290(7) Uani 1 1 d . . . . .
C21 C 1.0854(3) 0.5339(2) 0.82497(13) 0.0169(6) Uani 1 1 d . . . . .
C22 C 1.1120(3) 0.5802(3) 0.87813(13) 0.0203(6) Uani 1 1 d . . . . .
H22 H 1.0440 0.6408 0.8945 0.024 Uiso 1 1 calc R U . . .
C27 C 0.9074(3) 0.4791(3) 0.74105(13) 0.0193(6) Uani 1 1 d . . . . .
C42 C 0.6623(3) 1.0976(3) 0.73839(13) 0.0214(6) Uani 1 1 d . . . . .
H42 H 0.7509 1.0727 0.7552 0.026 Uiso 1 1 calc R U . . .
C26 C 1.1902(3) 0.4491(3) 0.80035(13) 0.0198(6) Uani 1 1 d . . . . .
H26 H 1.1761 0.4197 0.7630 0.024 Uiso 1 1 calc R U . . .
C41 C 0.5936(3) 1.0091(2) 0.72858(13) 0.0191(6) Uani 1 1 d . . . . .
C32 C 0.8503(3) 0.5144(3) 0.68157(14) 0.0228(6) Uani 1 1 d . . . . .
H32 H 0.8168 0.5992 0.6666 0.027 Uiso 1 1 calc R U . . .
C28 C 0.9540(3) 0.3532(3) 0.76195(14) 0.0230(6) Uani 1 1 d . . . . .
H28 H 0.9906 0.3270 0.8027 0.028 Uiso 1 1 calc R U . . .
C46 C 0.4621(3) 1.0478(3) 0.70590(15) 0.0268(7) Uani 1 1 d . . . . .
H46 H 0.4136 0.9885 0.7002 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6015(3) 1.2214(3) 0.72364(14) 0.0258(7) Uani 1 1 d . . . . .
H43 H 0.6490 1.2811 0.7299 0.031 Uiso 1 1 calc R U . . .
C44 C 0.4716(3) 1.2588(3) 0.69983(15) 0.0317(8) Uani 1 1 d . . . . .
H44 H 0.4309 1.3439 0.6891 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8420(3) 0.4274(3) 0.64415(15) 0.0305(7) Uani 1 1 d . . . . .
H31 H 0.8023 0.4529 0.6040 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8914(4) 0.3031(3) 0.66517(15) 0.0326(8) Uani 1 1 d . . . . .
H30 H 0.8868 0.2437 0.6392 0.039 Uiso 1 1 calc R U . . .
C29 C 0.9476(3) 0.2658(3) 0.72417(15) 0.0279(7) Uani 1 1 d . . . . .
H29 H 0.9815 0.1808 0.7387 0.033 Uiso 1 1 calc R U . . .
C45 C 0.4011(3) 1.1719(3) 0.69162(16) 0.0328(8) Uani 1 1 d . . . . .
H45 H 0.3113 1.1973 0.6763 0.039 Uiso 1 1 calc R U . . .
C67 C 0.7847(4) 0.0977(3) 0.97095(16) 0.0345(8) Uani 1 1 d . . . . .
H67A H 0.8373 0.0784 1.0095 0.052 Uiso 1 1 calc R U . . .
H67B H 0.8238 0.0381 0.9428 0.052 Uiso 1 1 calc R U . . .
H67C H 0.6911 0.0938 0.9809 0.052 Uiso 1 1 calc R U . . .
C25 C 1.3146(3) 0.4074(3) 0.82988(14) 0.0224(6) Uani 1 1 d . . . . .
H25 H 1.3843 0.3490 0.8129 0.027 Uiso 1 1 calc R U . . .
C23 C 1.2367(3) 0.5384(3) 0.90719(14) 0.0250(7) Uani 1 1 d . . . . .
H23 H 1.2532 0.5704 0.9434 0.030 Uiso 1 1 calc R U . . .
C24 C 1.3371(3) 0.4505(3) 0.88378(14) 0.0240(6) Uani 1 1 d . . . . .
H24 H 1.4212 0.4200 0.9047 0.029 Uiso 1 1 calc R U . . .
C11 C 1.1624(3) 0.7961(3) 0.51736(14) 0.0280(7) Uani 1 1 d . . . . .
C6 C 1.0713(3) 0.9265(3) 0.66541(14) 0.0214(6) Uani 1 1 d . . . . .
Cl1 Cl 0.94145(7) 0.89847(7) 0.82338(3) 0.02388(15) Uani 1 1 d . . . . .
F3 F 1.29788(19) 0.84324(19) 0.43010(8) 0.0396(5) Uani 1 1 d . . . . .
F4 F 1.1385(2) 0.70319(18) 0.49020(9) 0.0389(5) Uani 1 1 d . . . . .
F1 F 1.2398(2) 1.08228(19) 0.59326(9) 0.0394(5) Uani 1 1 d . . . . .
F2 F 1.34746(19) 1.0327(2) 0.48120(9) 0.0420(5) Uani 1 1 d . . . . .
H2 H 0.818(3) 0.840(3) 0.6139(14) 0.017(8) Uiso 1 1 d . . . . .
H6 H 1.089(3) 0.991(3) 0.6820(13) 0.015(7) Uiso 1 1 d . . . . .
H3 H 1.008(3) 0.679(3) 0.6001(14) 0.021(8) Uiso 1 1 d . . . . .
H1 H 0.865(3) 1.012(3) 0.6603(14) 0.019(8) Uiso 1 1 d . . . . .
H4 H 1.121(3) 0.627(3) 0.6958(14) 0.024(8) Uiso 1 1 d . . . . .
H5 H 1.172(3) 0.790(3) 0.7458(16) 0.034(9) Uiso 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
Cl3A C90A 1.710(8) . ?
Cl2A C90A 1.736(8) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
Cl3B C90B 1.758(8) . ?
Cl3B Cl3B 2.043(6) 2_866 ?
Cl2B C90B 1.704(8) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
Ir1 C2 2.129(3) . ?
Ir1 C1 2.132(3) . ?
Ir1 C5 2.242(3) . ?
Ir1 C4 2.259(3) . ?
Ir1 P2 2.2754(7) . ?
Ir1 P1 2.2998(7) . ?
Ir1 Cl1 2.5162(7) . ?
P1 N1 1.705(2) . ?
P1 C27 1.837(3) . ?
P1 C21 1.844(3) . ?
P2 N2 1.688(2) . ?
P2 C41 1.828(3) . ?
P2 C47 1.836(3) . ?
Si1 N2 1.750(2) . ?
Si1 N1 1.762(2) . ?
Si1 C81 1.855(3) . ?
Si1 C82 1.866(3) . ?
N2 C71 1.449(3) . ?
N1 C61 1.452(3) . ?
C76 C75 1.382(4) . ?
C76 C71 1.398(4) . ?
C76 H76 0.9500 . ?
C73 C72 1.389(4) . ?
C73 C74 1.395(4) . ?
C73 H73 0.9500 . ?
C61 C62 1.387(4) . ?
C61 C66 1.395(4) . ?
C71 C72 1.382(4) . ?
C72 H72 0.9500 . ?
C74 C75 1.387(4) . ?
C74 C77 1.506(4) . ?
C62 C63 1.388(4) . ?
C62 H62 0.9500 . ?
C66 C65 1.385(4) . ?
C66 H66 0.9500 . ?
C63 C64 1.386(4) . ?
C63 H63 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C47 C48 1.394(4) . ?
C47 C52 1.397(4) . ?
C52 C51 1.390(4) . ?
C52 H52 0.9500 . ?
C48 C49 1.383(4) . ?
C48 H48 0.9500 . ?
C51 C50 1.381(4) . ?
C51 H51 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C1 C2 1.429(4) . ?
C1 C6 1.537(4) . ?
C1 H1 0.91(3) . ?
C2 C3 1.527(4) . ?
C2 H2 0.90(3) . ?
C4 C5 1.377(4) . ?
C4 C3 1.524(4) . ?
C4 H4 0.92(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C5 C6 1.536(4) . ?
C5 H5 1.02(3) . ?
C64 C65 1.393(4) . ?
C64 C67 1.512(4) . ?
C49 C50 1.381(5) . ?
C49 H49 0.9500 . ?
C75 H75 0.9500 . ?
C12 C11 1.380(4) . ?
C12 C7 1.398(4) . ?
C12 C3 1.521(4) . ?
C7 C8 1.375(4) . ?
C7 C6 1.512(4) . ?
C3 H3 0.93(3) . ?
C65 H65 0.9500 . ?
C50 H50 0.9500 . ?
C8 F1 1.353(4) . ?
C8 C9 1.385(4) . ?
C9 F2 1.349(4) . ?
C9 C10 1.370(5) . ?
C10 F3 1.346(3) . ?
C10 C11 1.383(4) . ?
C21 C22 1.397(4) . ?
C21 C26 1.401(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C27 C32 1.399(4) . ?
C27 C28 1.400(4) . ?
C42 C43 1.384(4) . ?
C42 C41 1.399(4) . ?
C42 H42 0.9500 . ?
C26 C25 1.389(4) . ?
C26 H26 0.9500 . ?
C41 C46 1.394(4) . ?
C32 C31 1.386(4) . ?
C32 H32 0.9500 . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C46 C45 1.386(4) . ?
C46 H46 0.9500 . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C31 C30 1.388(5) . ?
C31 H31 0.9500 . ?
C30 C29 1.387(5) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C45 H45 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C25 C24 1.380(4) . ?
C25 H25 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C11 F4 1.355(4) . ?
C6 H6 0.92(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3A C90A Cl2A 115.4(5) . . ?
Cl3A C90A H90A 108.4 . . ?
Cl2A C90A H90A 108.4 . . ?
Cl3A C90A H90B 108.4 . . ?
Cl2A C90A H90B 108.4 . . ?
H90A C90A H90B 107.5 . . ?
C90B Cl3B Cl3B 174.8(4) . 2_866 ?
Cl2B C90B Cl3B 113.6(5) . . ?
Cl2B C90B H90C 108.9 . . ?
Cl3B C90B H90C 108.9 . . ?
Cl2B C90B H90D 108.9 . . ?
Cl3B C90B H90D 108.9 . . ?
H90C C90B H90D 107.7 . . ?
C2 Ir1 C1 39.17(11) . . ?
C2 Ir1 C5 76.34(11) . . ?
C1 Ir1 C5 64.39(11) . . ?
C2 Ir1 C4 62.80(11) . . ?
C1 Ir1 C4 75.92(11) . . ?
C5 Ir1 C4 35.63(11) . . ?
C2 Ir1 P2 96.65(8) . . ?
C1 Ir1 P2 99.44(8) . . ?
C5 Ir1 P2 161.72(8) . . ?
C4 Ir1 P2 153.14(8) . . ?
C2 Ir1 P1 123.91(8) . . ?
C1 Ir1 P1 160.17(8) . . ?
C5 Ir1 P1 105.56(8) . . ?
C4 Ir1 P1 86.33(8) . . ?
P2 Ir1 P1 92.39(3) . . ?
C2 Ir1 Cl1 135.94(8) . . ?
C1 Ir1 Cl1 96.77(8) . . ?
C5 Ir1 Cl1 83.31(8) . . ?
C4 Ir1 Cl1 116.04(8) . . ?
P2 Ir1 Cl1 90.68(2) . . ?
P1 Ir1 Cl1 98.96(2) . . ?
N1 P1 C27 104.43(12) . . ?
N1 P1 C21 104.57(12) . . ?
C27 P1 C21 101.79(13) . . ?
N1 P1 Ir1 117.05(8) . . ?
C27 P1 Ir1 115.53(10) . . ?
C21 P1 Ir1 111.82(9) . . ?
N2 P2 C41 103.40(12) . . ?
N2 P2 C47 105.69(12) . . ?
C41 P2 C47 103.02(13) . . ?
N2 P2 Ir1 114.66(8) . . ?
C41 P2 Ir1 115.44(10) . . ?
C47 P2 Ir1 113.32(9) . . ?
N2 Si1 N1 108.39(11) . . ?
N2 Si1 C81 112.86(12) . . ?
N1 Si1 C81 113.96(12) . . ?
N2 Si1 C82 107.58(12) . . ?
N1 Si1 C82 108.26(13) . . ?
C81 Si1 C82 105.49(14) . . ?
C71 N2 P2 117.44(18) . . ?
C71 N2 Si1 114.14(18) . . ?
P2 N2 Si1 128.39(14) . . ?
C61 N1 P1 119.15(17) . . ?
C61 N1 Si1 112.68(17) . . ?
P1 N1 Si1 127.83(14) . . ?
C75 C76 C71 120.0(3) . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C72 C73 C74 120.7(3) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C62 C61 C66 118.8(3) . . ?
C62 C61 N1 121.0(2) . . ?
C66 C61 N1 120.1(2) . . ?
C72 C71 C76 119.2(3) . . ?
C72 C71 N2 119.4(2) . . ?
C76 C71 N2 121.3(3) . . ?
C71 C72 C73 120.4(3) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C75 C74 C73 118.4(3) . . ?
C75 C74 C77 120.5(3) . . ?
C73 C74 C77 121.1(3) . . ?
C61 C62 C63 120.2(3) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C65 C66 C61 120.4(3) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C64 C63 C62 121.6(3) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
Si1 C81 H81A 109.5 . . ?
Si1 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
Si1 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C48 C47 C52 118.6(3) . . ?
C48 C47 P2 121.4(2) . . ?
C52 C47 P2 119.8(2) . . ?
C51 C52 C47 120.6(3) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
C49 C48 C47 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C51 C52 120.0(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
Si1 C82 H82A 109.5 . . ?
Si1 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
Si1 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C2 C1 C6 111.8(3) . . ?
C2 C1 Ir1 70.31(16) . . ?
C6 C1 Ir1 99.57(18) . . ?
C2 C1 H1 127.6(19) . . ?
C6 C1 H1 115.6(19) . . ?
Ir1 C1 H1 120.5(19) . . ?
C1 C2 C3 113.1(3) . . ?
C1 C2 Ir1 70.52(17) . . ?
C3 C2 Ir1 101.78(19) . . ?
C1 C2 H2 122.1(19) . . ?
C3 C2 H2 117.0(19) . . ?
Ir1 C2 H2 122.5(19) . . ?
C5 C4 C3 114.9(3) . . ?
C5 C4 Ir1 71.49(17) . . ?
C3 C4 Ir1 96.39(18) . . ?
C5 C4 H4 123(2) . . ?
C3 C4 H4 121(2) . . ?
Ir1 C4 H4 113(2) . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C4 C5 C6 112.2(3) . . ?
C4 C5 Ir1 72.88(17) . . ?
C6 C5 Ir1 95.11(17) . . ?
C4 C5 H5 124.3(19) . . ?
C6 C5 H5 122.0(19) . . ?
Ir1 C5 H5 111.7(19) . . ?
C63 C64 C65 117.8(3) . . ?
C63 C64 C67 120.9(3) . . ?
C65 C64 C67 121.2(3) . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C76 C75 C74 121.3(3) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C11 C12 C7 119.3(3) . . ?
C11 C12 C3 127.4(3) . . ?
C7 C12 C3 113.3(3) . . ?
C8 C7 C12 119.2(3) . . ?
C8 C7 C6 127.4(3) . . ?
C12 C7 C6 113.3(3) . . ?
C12 C3 C4 108.4(2) . . ?
C12 C3 C2 109.9(2) . . ?
C4 C3 C2 97.2(2) . . ?
C12 C3 H3 113.5(19) . . ?
C4 C3 H3 111.8(19) . . ?
C2 C3 H3 114.7(19) . . ?
C66 C65 C64 121.2(3) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C49 C50 C51 119.9(3) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
F1 C8 C7 120.8(3) . . ?
F1 C8 C9 118.3(3) . . ?
C7 C8 C9 120.9(3) . . ?
F2 C9 C10 119.8(3) . . ?
F2 C9 C8 120.1(3) . . ?
C10 C9 C8 120.0(3) . . ?
F3 C10 C9 120.1(3) . . ?
F3 C10 C11 120.3(3) . . ?
C9 C10 C11 119.6(3) . . ?
C22 C21 C26 118.0(3) . . ?
C22 C21 P1 117.5(2) . . ?
C26 C21 P1 124.3(2) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C32 C27 C28 117.9(3) . . ?
C32 C27 P1 119.5(2) . . ?
C28 C27 P1 122.6(2) . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C46 C41 C42 118.9(3) . . ?
C46 C41 P2 121.8(2) . . ?
C42 C41 P2 119.1(2) . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
F4 C11 C12 120.9(3) . . ?
F4 C11 C10 118.1(3) . . ?
C12 C11 C10 121.0(3) . . ?
C7 C6 C5 109.4(2) . . ?
C7 C6 C1 109.3(2) . . ?
C5 C6 C1 98.8(2) . . ?
C7 C6 H6 112.3(18) . . ?
C5 C6 H6 113.8(18) . . ?
C1 C6 H6 112.5(18) . . ?

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
C41 P2 N2 C71 22.3(2) . . . . ?
C47 P2 N2 C71 -85.6(2) . . . . ?
Ir1 P2 N2 C71 148.86(17) . . . . ?
C41 P2 N2 Si1 -159.94(17) . . . . ?
C47 P2 N2 Si1 92.15(18) . . . . ?
Ir1 P2 N2 Si1 -33.41(19) . . . . ?
N1 Si1 N2 C71 160.52(18) . . . . ?
C81 Si1 N2 C71 -72.3(2) . . . . ?
C82 Si1 N2 C71 43.7(2) . . . . ?
N1 Si1 N2 P2 -17.3(2) . . . . ?
C81 Si1 N2 P2 109.92(18) . . . . ?
C82 Si1 N2 P2 -134.12(17) . . . . ?
C27 P1 N1 C61 43.8(2) . . . . ?
C21 P1 N1 C61 -62.8(2) . . . . ?
Ir1 P1 N1 C61 172.90(16) . . . . ?
C27 P1 N1 Si1 -143.54(17) . . . . ?
C21 P1 N1 Si1 109.91(17) . . . . ?
Ir1 P1 N1 Si1 -14.4(2) . . . . ?
N2 Si1 N1 C61 -142.26(18) . . . . ?
C81 Si1 N1 C61 91.2(2) . . . . ?
C82 Si1 N1 C61 -25.8(2) . . . . ?
N2 Si1 N1 P1 44.66(19) . . . . ?
C81 Si1 N1 P1 -81.9(2) . . . . ?
C82 Si1 N1 P1 161.07(17) . . . . ?
P1 N1 C61 C62 94.1(3) . . . . ?
Si1 N1 C61 C62 -79.6(3) . . . . ?
P1 N1 C61 C66 -88.3(3) . . . . ?
Si1 N1 C61 C66 97.9(3) . . . . ?
C75 C76 C71 C72 1.7(4) . . . . ?
C75 C76 C71 N2 -177.2(3) . . . . ?
P2 N2 C71 C72 -96.1(3) . . . . ?
Si1 N2 C71 C72 85.8(3) . . . . ?
P2 N2 C71 C76 82.8(3) . . . . ?
Si1 N2 C71 C76 -95.2(3) . . . . ?
C76 C71 C72 C73 -0.9(4) . . . . ?
N2 C71 C72 C73 178.0(2) . . . . ?
C74 C73 C72 C71 -0.5(4) . . . . ?
C72 C73 C74 C75 1.1(4) . . . . ?
C72 C73 C74 C77 179.5(3) . . . . ?
C66 C61 C62 C63 -0.3(4) . . . . ?
N1 C61 C62 C63 177.3(2) . . . . ?
C62 C61 C66 C65 -0.6(4) . . . . ?
N1 C61 C66 C65 -178.2(2) . . . . ?
C61 C62 C63 C64 1.5(4) . . . . ?
N2 P2 C47 C48 159.2(2) . . . . ?
C41 P2 C47 C48 51.0(3) . . . . ?
Ir1 P2 C47 C48 -74.4(2) . . . . ?
N2 P2 C47 C52 -25.3(3) . . . . ?
C41 P2 C47 C52 -133.4(2) . . . . ?
Ir1 P2 C47 C52 101.1(2) . . . . ?
C48 C47 C52 C51 1.2(4) . . . . ?
P2 C47 C52 C51 -174.4(2) . . . . ?
C52 C47 C48 C49 -1.7(4) . . . . ?
P2 C47 C48 C49 173.9(2) . . . . ?
C47 C52 C51 C50 0.0(4) . . . . ?
C6 C1 C2 C3 -2.2(3) . . . . ?
Ir1 C1 C2 C3 -94.9(2) . . . . ?
C6 C1 C2 Ir1 92.7(2) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
Ir1 C4 C5 C6 -88.6(2) . . . . ?
C3 C4 C5 Ir1 88.5(2) . . . . ?
C62 C63 C64 C65 -1.6(4) . . . . ?
C62 C63 C64 C67 176.6(3) . . . . ?
C47 C48 C49 C50 0.9(5) . . . . ?
C71 C76 C75 C74 -1.2(5) . . . . ?
C73 C74 C75 C76 -0.2(4) . . . . ?
C77 C74 C75 C76 -178.6(3) . . . . ?
C11 C12 C7 C8 0.4(4) . . . . ?
C3 C12 C7 C8 -179.7(3) . . . . ?
C11 C12 C7 C6 -179.5(3) . . . . ?
C3 C12 C7 C6 0.3(4) . . . . ?
C11 C12 C3 C4 127.4(3) . . . . ?
C7 C12 C3 C4 -52.4(3) . . . . ?
C11 C12 C3 C2 -127.4(3) . . . . ?
C7 C12 C3 C2 52.7(3) . . . . ?
C5 C4 C3 C12 52.5(3) . . . . ?
Ir1 C4 C3 C12 125.1(2) . . . . ?
C5 C4 C3 C2 -61.3(3) . . . . ?
Ir1 C4 C3 C2 11.3(2) . . . . ?
C1 C2 C3 C12 -51.1(3) . . . . ?
Ir1 C2 C3 C12 -124.8(2) . . . . ?
C1 C2 C3 C4 61.5(3) . . . . ?
Ir1 C2 C3 C4 -12.1(2) . . . . ?
C61 C66 C65 C64 0.4(4) . . . . ?
C63 C64 C65 C66 0.7(4) . . . . ?
C67 C64 C65 C66 -177.6(3) . . . . ?
C48 C49 C50 C51 0.3(5) . . . . ?
C52 C51 C50 C49 -0.8(5) . . . . ?
C12 C7 C8 F1 -179.8(3) . . . . ?
C6 C7 C8 F1 0.2(5) . . . . ?
C12 C7 C8 C9 -1.2(5) . . . . ?
C6 C7 C8 C9 178.8(3) . . . . ?
F1 C8 C9 F2 1.8(4) . . . . ?
C7 C8 C9 F2 -176.8(3) . . . . ?
F1 C8 C9 C10 179.5(3) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
F2 C9 C10 F3 -0.3(5) . . . . ?
C8 C9 C10 F3 -178.0(3) . . . . ?
F2 C9 C10 C11 178.0(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
N1 P1 C21 C22 -52.9(2) . . . . ?
C27 P1 C21 C22 -161.4(2) . . . . ?
Ir1 P1 C21 C22 74.7(2) . . . . ?
N1 P1 C21 C26 131.8(2) . . . . ?
C27 P1 C21 C26 23.3(3) . . . . ?
Ir1 P1 C21 C26 -100.6(2) . . . . ?
C26 C21 C22 C23 -3.1(4) . . . . ?
P1 C21 C22 C23 -178.7(2) . . . . ?
N1 P1 C27 C32 110.9(2) . . . . ?
C21 P1 C27 C32 -140.5(2) . . . . ?
Ir1 P1 C27 C32 -19.2(3) . . . . ?
N1 P1 C27 C28 -68.9(3) . . . . ?
C21 P1 C27 C28 39.7(3) . . . . ?
Ir1 P1 C27 C28 161.0(2) . . . . ?
C22 C21 C26 C25 3.4(4) . . . . ?
P1 C21 C26 C25 178.6(2) . . . . ?
C43 C42 C41 C46 -2.2(4) . . . . ?
C43 C42 C41 P2 -177.4(2) . . . . ?
N2 P2 C41 C46 -87.0(3) . . . . ?
C47 P2 C41 C46 22.9(3) . . . . ?
Ir1 P2 C41 C46 147.0(2) . . . . ?
N2 P2 C41 C42 88.1(2) . . . . ?
C47 P2 C41 C42 -162.0(2) . . . . ?
Ir1 P2 C41 C42 -37.9(3) . . . . ?
C28 C27 C32 C31 -0.9(4) . . . . ?
P1 C27 C32 C31 179.3(2) . . . . ?
C32 C27 C28 C29 1.9(4) . . . . ?
P1 C27 C28 C29 -178.3(2) . . . . ?
C42 C41 C46 C45 1.7(5) . . . . ?
P2 C41 C46 C45 176.8(3) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C27 C32 C31 C30 -0.5(5) . . . . ?
C32 C31 C30 C29 0.9(5) . . . . ?
C31 C30 C29 C28 0.0(5) . . . . ?
C27 C28 C29 C30 -1.4(5) . . . . ?
C41 C46 C45 C44 0.1(5) . . . . ?
C43 C44 C45 C46 -1.5(5) . . . . ?
C21 C26 C25 C24 -0.9(4) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C26 C25 C24 C23 -2.0(4) . . . . ?
C22 C23 C24 C25 2.3(5) . . . . ?
C7 C12 C11 F4 -179.5(3) . . . . ?
C3 C12 C11 F4 0.7(5) . . . . ?
C7 C12 C11 C10 0.7(5) . . . . ?
C3 C12 C11 C10 -179.1(3) . . . . ?
F3 C10 C11 F4 -2.6(4) . . . . ?
C9 C10 C11 F4 179.1(3) . . . . ?
F3 C10 C11 C12 177.2(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C8 C7 C6 C5 -127.1(3) . . . . ?
C12 C7 C6 C5 52.9(3) . . . . ?
C8 C7 C6 C1 125.8(3) . . . . ?
C12 C7 C6 C1 -54.2(3) . . . . ?
C4 C5 C6 C7 -52.9(3) . . . . ?
Ir1 C5 C6 C7 -126.5(2) . . . . ?
C4 C5 C6 C1 61.2(3) . . . . ?
Ir1 C5 C6 C1 -12.4(2) . . . . ?
C2 C1 C6 C7 54.9(3) . . . . ?
Ir1 C1 C6 C7 127.4(2) . . . . ?
C2 C1 C6 C5 -59.3(3) . . . . ?
Ir1 C1 C6 C5 13.2(2) . . . . ?

_refine_diff_density_max         1.410
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1431038'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-20 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         'C50 H42 Cl F4 Ir N2 P2, C6 H12'
_chemical_formula_sum            'C56 H56 Cl F4 Ir N2 P2'
_chemical_formula_weight         1122.61

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7613(17)
_cell_length_b                   14.3574(19)
_cell_length_c                   15.256(2)
_cell_angle_alpha                65.898(2)
_cell_angle_beta                 70.205(2)
_cell_angle_gamma                81.373(2)
_cell_volume                     2400.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5663
_cell_measurement_theta_min      2.572
_cell_measurement_theta_max      22.334

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.960
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
 within SAINT+ package, v. 6.45.   
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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 SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            25339
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.537
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9782
_reflns_number_gt                8200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'


_refine_special_details          
;
 The metal center was located by the Patterson method and the
 remaining non-hydrogen atoms were located in the difference Fourier map.
 Anisotropic refinement of all non-hydrogen atoms was applied. 
 
 The coordinates of the hydrogen atom of the tetrafluorobenzobarrelene
 ligand were obtained from the difference Fourier map and were refined
 freely. The NH hydrogen atoms was found in the difference Fourier map
 and were efined  applying restraints (DFIX, DANG). 
 The remaining hydrogen atoms were included in calculated
 positions and refined with a riding model. 

 Residual electron density due to highly disordered hexane was treated
 according to the SQUEEZE procedure implemente in Platon.
 A 360 ang^3 solvent accesible void volume containing 92 electrons
 was calcultated, suggesting the presence of two crystalization hexane
 molecules per cell (vide infra for SQUEEZE output).

 Residual electron density (< 1.31 e/ang^3) were found close to the
 metal center and had no chemical sense.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9782
_refine_ls_number_parameters     551
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0582(3) 0.2093(3) 0.9393(3) 0.0269(9) Uani 1 1 d . . . . .
H1 H 0.0065 0.1623 0.9409 0.032 Uiso 1 1 calc R U . . .
C2 C 0.1356(3) 0.1703(3) 0.9981(3) 0.0269(9) Uani 1 1 d . . . . .
H2 H 0.1383 0.0957 1.0398 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2421(3) 0.2339(3) 0.9495(3) 0.0292(9) Uani 1 1 d . . . . .
H3 H 0.2959 0.2081 0.9893 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1874(3) 0.3361(3) 0.9501(3) 0.0286(9) Uani 1 1 d . . . . .
H4 H 0.2237 0.3841 0.9633 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1121(3) 0.3709(3) 0.8962(3) 0.0307(10) Uani 1 1 d . . . . .
H5 H 0.0916 0.4450 0.8700 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1040(3) 0.3034(3) 0.8438(3) 0.0310(10) Uani 1 1 d . . . . .
H6 H 0.0519 0.3317 0.8024 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2180(3) 0.2784(3) 0.7848(3) 0.0301(9) Uani 1 1 d . . . . .
C8 C 0.2520(4) 0.2845(4) 0.6878(3) 0.0419(11) Uani 1 1 d . . . . .
C9 C 0.3573(5) 0.2542(4) 0.6452(3) 0.0517(14) Uani 1 1 d . . . . .
C10 C 0.4305(4) 0.2183(4) 0.6995(4) 0.0532(14) Uani 1 1 d . . . . .
C11 C 0.3979(4) 0.2126(3) 0.7983(4) 0.0419(11) Uani 1 1 d . . . . .
C12 C 0.2923(3) 0.2415(3) 0.8417(3) 0.0308(9) Uani 1 1 d . . . . .
C21 C -0.0274(3) 0.2430(3) 1.3121(3) 0.0288(9) Uani 1 1 d . . . . .
C22 C -0.1112(4) 0.3143(3) 1.3253(3) 0.0399(11) Uani 1 1 d . . . . .
H22 H -0.1121 0.3780 1.2712 0.048 Uiso 1 1 calc R U . . .
C23 C -0.1931(4) 0.2927(4) 1.4170(4) 0.0534(14) Uani 1 1 d . . . . .
H23 H -0.2499 0.3420 1.4258 0.064 Uiso 1 1 calc R U . . .
C24 C -0.1941(4) 0.2003(4) 1.4963(4) 0.0522(13) Uani 1 1 d . . . . .
H24 H -0.2513 0.1857 1.5591 0.063 Uiso 1 1 calc R U . . .
C25 C -0.1112(4) 0.1303(4) 1.4829(4) 0.0487(13) Uani 1 1 d . . . . .
H25 H -0.1108 0.0666 1.5370 0.058 Uiso 1 1 calc R U . . .
C26 C -0.0283(4) 0.1515(3) 1.3917(3) 0.0353(10) Uani 1 1 d . . . . .
H26 H 0.0289 0.1023 1.3838 0.042 Uiso 1 1 calc R U . . .
C27 C 0.1950(3) 0.1917(3) 1.1969(3) 0.0277(9) Uani 1 1 d . . . . .
C28 C 0.2988(3) 0.2320(3) 1.1688(3) 0.0349(10) Uani 1 1 d . . . . .
H28 H 0.3053 0.3023 1.1537 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3936(4) 0.1702(4) 1.1624(3) 0.0443(12) Uani 1 1 d . . . . .
H29 H 0.4646 0.1984 1.1426 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3848(4) 0.0675(4) 1.1847(4) 0.0494(13) Uani 1 1 d . . . . .
H30 H 0.4497 0.0254 1.1798 0.059 Uiso 1 1 calc R U . . .
C31 C 0.2826(4) 0.0269(4) 1.2136(3) 0.0422(11) Uani 1 1 d . . . . .
H31 H 0.2765 -0.0440 1.2308 0.051 Uiso 1 1 calc R U . . .
C32 C 0.1876(3) 0.0881(3) 1.2182(3) 0.0313(9) Uani 1 1 d . . . . .
H32 H 0.1172 0.0597 1.2358 0.038 Uiso 1 1 calc R U . . .
C41 C -0.2036(3) 0.1373(3) 1.0767(3) 0.0269(9) Uani 1 1 d . . . . .
C42 C -0.2306(3) 0.0456(3) 1.0812(3) 0.0332(10) Uani 1 1 d . . . . .
H42 H -0.2032 -0.0164 1.1219 0.040 Uiso 1 1 calc R U . . .
C43 C -0.2974(4) 0.0430(3) 1.0269(4) 0.0404(11) Uani 1 1 d . . . . .
H43 H -0.3148 -0.0204 1.0298 0.048 Uiso 1 1 calc R U . . .
C44 C -0.3381(4) 0.1325(4) 0.9691(4) 0.0435(12) Uani 1 1 d . . . . .
H44 H -0.3833 0.1311 0.9313 0.052 Uiso 1 1 calc R U . . .
C45 C -0.3135(4) 0.2241(4) 0.9657(4) 0.0507(13) Uani 1 1 d . . . . .
H45 H -0.3433 0.2858 0.9268 0.061 Uiso 1 1 calc R U . . .
C46 C -0.2458(4) 0.2268(3) 1.0185(3) 0.0407(11) Uani 1 1 d . . . . .
H46 H -0.2280 0.2904 1.0148 0.049 Uiso 1 1 calc R U . . .
C47 C -0.0791(3) 0.0224(3) 1.2170(3) 0.0262(9) Uani 1 1 d . . . . .
C48 C -0.1035(3) -0.0158(3) 1.3218(3) 0.0331(10) Uani 1 1 d . . . . .
H48 H -0.1503 0.0222 1.3590 0.040 Uiso 1 1 calc R U . . .
C49 C -0.0595(4) -0.1087(3) 1.3712(3) 0.0403(11) Uani 1 1 d . . . . .
H49 H -0.0774 -0.1348 1.4426 0.048 Uiso 1 1 calc R U . . .
C50 C 0.0102(4) -0.1644(3) 1.3181(4) 0.0440(12) Uani 1 1 d . . . . .
H50 H 0.0412 -0.2277 1.3528 0.053 Uiso 1 1 calc R U . . .
C51 C 0.0344(4) -0.1279(3) 1.2152(4) 0.0403(11) Uani 1 1 d . . . . .
H51 H 0.0822 -0.1660 1.1785 0.048 Uiso 1 1 calc R U . . .
C52 C -0.0109(3) -0.0351(3) 1.1643(3) 0.0302(9) Uani 1 1 d . . . . .
H52 H 0.0048 -0.0109 1.0932 0.036 Uiso 1 1 calc R U . . .
C61 C 0.1327(3) 0.4281(3) 1.2256(3) 0.0299(9) Uani 1 1 d . . . . .
C62 C 0.1525(4) 0.3637(3) 1.3157(3) 0.0383(11) Uani 1 1 d . . . . .
H62 H 0.1563 0.2919 1.3338 0.046 Uiso 1 1 calc R U . . .
C63 C 0.1668(4) 0.4045(4) 1.3790(4) 0.0472(13) Uani 1 1 d . . . . .
H63 H 0.1800 0.3595 1.4404 0.057 Uiso 1 1 calc R U . . .
C64 C 0.1625(5) 0.5087(4) 1.3563(4) 0.0547(14) Uani 1 1 d . . . . .
C65 C 0.1465(4) 0.5716(4) 1.2641(4) 0.0525(14) Uani 1 1 d . . . . .
H65 H 0.1467 0.6435 1.2443 0.063 Uiso 1 1 calc R U . . .
C66 C 0.1304(4) 0.5326(3) 1.2006(3) 0.0376(11) Uani 1 1 d . . . . .
H66 H 0.1177 0.5779 1.1391 0.045 Uiso 1 1 calc R U . . .
C67 C 0.1735(6) 0.5521(4) 1.4278(5) 0.090(2) Uani 1 1 d . . . . .
H67A H 0.2284 0.6068 1.3908 0.135 Uiso 1 1 calc R U . . .
H67B H 0.1981 0.4981 1.4819 0.135 Uiso 1 1 calc R U . . .
H67C H 0.1013 0.5796 1.4570 0.135 Uiso 1 1 calc R U . . .
C71 C -0.3310(3) 0.1597(3) 1.2846(3) 0.0317(10) Uani 1 1 d . . . . .
C72 C -0.4079(4) 0.2339(4) 1.3023(4) 0.0442(12) Uani 1 1 d . . . . .
H72 H -0.3842 0.3015 1.2807 0.053 Uiso 1 1 calc R U . . .
C73 C -0.5202(4) 0.2099(4) 1.3518(4) 0.0515(13) Uani 1 1 d . . . . .
H73 H -0.5720 0.2615 1.3638 0.062 Uiso 1 1 calc R U . . .
C74 C -0.5575(4) 0.1127(4) 1.3836(3) 0.0445(12) Uani 1 1 d . . . . .
C75 C -0.4797(4) 0.0394(4) 1.3649(3) 0.0419(11) Uani 1 1 d . . . . .
H75 H -0.5038 -0.0281 1.3865 0.050 Uiso 1 1 calc R U . . .
C76 C -0.3673(4) 0.0616(3) 1.3153(3) 0.0366(10) Uani 1 1 d . . . . .
H76 H -0.3158 0.0101 1.3026 0.044 Uiso 1 1 calc R U . . .
C77 C -0.6790(4) 0.0875(4) 1.4355(4) 0.0624(15) Uani 1 1 d . . . . .
H77A H -0.7194 0.1147 1.3856 0.094 Uiso 1 1 calc R U . . .
H77B H -0.7095 0.1180 1.4861 0.094 Uiso 1 1 calc R U . . .
H77C H -0.6874 0.0132 1.4687 0.094 Uiso 1 1 calc R U . . .
N1 N 0.1134(3) 0.3912(2) 1.1598(2) 0.0302(8) Uani 1 1 d D . . . .
N2 N -0.2174(3) 0.1873(3) 1.2373(3) 0.0306(8) Uani 1 1 d D . . . .
F1 F 0.1823(2) 0.3206(2) 0.63094(19) 0.0580(8) Uani 1 1 d . . . . .
F2 F 0.3896(3) 0.2601(3) 0.5494(2) 0.0818(11) Uani 1 1 d . . . . .
F3 F 0.5350(3) 0.1917(3) 0.6573(2) 0.0782(10) Uani 1 1 d . . . . .
F4 F 0.4726(2) 0.1773(2) 0.8492(2) 0.0604(8) Uani 1 1 d . . . . .
H1N H 0.104(3) 0.445(2) 1.102(2) 0.028(11) Uiso 1 1 d D . . . .
H2N H -0.206(4) 0.253(2) 1.230(3) 0.070(17) Uiso 1 1 d D . . . .
P1 P 0.07252(9) 0.27499(7) 1.18448(8) 0.0253(2) Uani 1 1 d . . . . .
P2 P -0.12237(9) 0.15177(7) 1.14956(8) 0.0251(2) Uani 1 1 d D . . . .
Cl1 Cl -0.12170(8) 0.40800(7) 1.06283(8) 0.0312(2) Uani 1 1 d . . . . .
Ir1 Ir 0.01908(2) 0.26507(2) 1.05607(2) 0.02244(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
C1 C2 1.456(5) . ?
C1 C6 1.531(5) . ?
C1 Ir1 2.123(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.539(5) . ?
C2 Ir1 2.081(4) . ?
C2 H2 1.0000 . ?
C3 C12 1.514(5) . ?
C3 C4 1.530(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.381(6) . ?
C4 Ir1 2.286(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.518(6) . ?
C5 Ir1 2.285(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.509(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.363(6) . ?
C7 C12 1.401(6) . ?
C8 F1 1.352(5) . ?
C8 C9 1.371(7) . ?
C9 F2 1.348(5) . ?
C9 C10 1.362(7) . ?
C10 F3 1.344(5) . ?
C10 C11 1.392(7) . ?
C11 F4 1.342(5) . ?
C11 C12 1.370(6) . ?
C21 C26 1.376(5) . ?
C21 C22 1.389(6) . ?
C21 P1 1.841(4) . ?
C22 C23 1.377(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.384(6) . ?
C27 C32 1.398(5) . ?
C27 P1 1.834(4) . ?
C28 C29 1.389(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.365(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C41 C42 1.380(5) . ?
C41 C46 1.383(5) . ?
C41 P2 1.840(4) . ?
C42 C43 1.388(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.391(5) . ?
C47 C48 1.398(5) . ?
C47 P2 1.825(4) . ?
C48 C49 1.380(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C61 C66 1.387(5) . ?
C61 C62 1.392(5) . ?
C61 N1 1.410(5) . ?
C62 C63 1.388(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(6) . ?
C64 C67 1.512(7) . ?
C65 C66 1.381(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.383(6) . ?
C71 C76 1.388(6) . ?
C71 N2 1.418(5) . ?
C72 C73 1.395(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.377(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(6) . ?
C74 C77 1.506(6) . ?
C75 C76 1.392(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N1 P1 1.678(3) . ?
N1 H1N 0.936(18) . ?
N2 P2 1.672(3) . ?
N2 H2N 0.929(19) . ?
P1 Ir1 2.3421(10) . ?
P2 Ir1 2.2761(11) . ?
Cl1 Ir1 2.5279(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 111.5(3) . . ?
C2 C1 Ir1 68.2(2) . . ?
C6 C1 Ir1 103.0(2) . . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
Ir1 C1 H1 120.6 . . ?
C1 C2 C3 112.5(3) . . ?
C1 C2 Ir1 71.3(2) . . ?
C3 C2 Ir1 101.9(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
Ir1 C2 H2 120.0 . . ?
C12 C3 C4 109.4(3) . . ?
C12 C3 C2 108.4(3) . . ?
C4 C3 C2 98.0(3) . . ?
C12 C3 H3 113.3 . . ?
C4 C3 H3 113.3 . . ?
C2 C3 H3 113.3 . . ?
C5 C4 C3 113.2(3) . . ?
C5 C4 Ir1 72.4(2) . . ?
C3 C4 Ir1 93.7(2) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
Ir1 C4 H4 121.3 . . ?
C4 C5 C6 114.1(3) . . ?
C4 C5 Ir1 72.5(2) . . ?
C6 C5 Ir1 96.5(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
Ir1 C5 H5 120.4 . . ?
C7 C6 C5 111.0(3) . . ?
C7 C6 C1 109.2(3) . . ?
C5 C6 C1 97.0(3) . . ?
C7 C6 H6 112.9 . . ?
C5 C6 H6 112.9 . . ?
C1 C6 H6 112.9 . . ?
C8 C7 C12 119.4(4) . . ?
C8 C7 C6 127.4(4) . . ?
C12 C7 C6 113.1(3) . . ?
F1 C8 C7 120.7(4) . . ?
F1 C8 C9 118.2(4) . . ?
C7 C8 C9 121.1(4) . . ?
F2 C9 C10 119.3(5) . . ?
F2 C9 C8 120.5(5) . . ?
C10 C9 C8 120.1(4) . . ?
F3 C10 C9 120.6(5) . . ?
F3 C10 C11 119.7(5) . . ?
C9 C10 C11 119.7(4) . . ?
F4 C11 C12 121.6(4) . . ?
F4 C11 C10 118.0(4) . . ?
C12 C11 C10 120.4(4) . . ?
C11 C12 C7 119.3(4) . . ?
C11 C12 C3 126.8(4) . . ?
C7 C12 C3 113.9(3) . . ?
C26 C21 C22 118.8(4) . . ?
C26 C21 P1 124.4(3) . . ?
C22 C21 P1 116.7(3) . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 118.9(5) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.9(4) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C32 118.8(4) . . ?
C28 C27 P1 121.0(3) . . ?
C32 C27 P1 119.2(3) . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C42 C41 C46 118.9(4) . . ?
C42 C41 P2 125.3(3) . . ?
C46 C41 P2 115.7(3) . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 120.1(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.4(4) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C52 C47 C48 118.9(4) . . ?
C52 C47 P2 120.6(3) . . ?
C48 C47 P2 120.1(3) . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.9(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.2(4) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 120.4(4) . . ?
C47 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C66 C61 C62 118.4(4) . . ?
C66 C61 N1 119.0(4) . . ?
C62 C61 N1 122.5(4) . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 122.6(4) . . ?
C64 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
C63 C64 C65 116.5(4) . . ?
C63 C64 C67 122.1(5) . . ?
C65 C64 C67 121.4(4) . . ?
C66 C65 C64 121.9(4) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C65 C66 C61 120.7(4) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C76 119.1(4) . . ?
C72 C71 N2 118.0(4) . . ?
C76 C71 N2 122.9(4) . . ?
C71 C72 C73 120.3(4) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 121.3(4) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C73 C74 C75 117.8(4) . . ?
C73 C74 C77 121.1(5) . . ?
C75 C74 C77 121.0(5) . . ?
C74 C75 C76 122.0(4) . . ?
C74 C75 H75 119.0 . . ?
C76 C75 H75 119.0 . . ?
C71 C76 C75 119.5(4) . . ?
C71 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C61 N1 P1 128.9(3) . . ?
C61 N1 H1N 111(2) . . ?
P1 N1 H1N 117(2) . . ?
C71 N2 P2 128.1(3) . . ?
C71 N2 H2N 112(3) . . ?
P2 N2 H2N 112(2) . . ?
N1 P1 C27 105.16(18) . . ?
N1 P1 C21 101.47(17) . . ?
C27 P1 C21 107.07(18) . . ?
N1 P1 Ir1 114.23(12) . . ?
C27 P1 Ir1 107.81(13) . . ?
C21 P1 Ir1 119.98(13) . . ?
N2 P2 C47 105.85(18) . . ?
N2 P2 C41 103.86(18) . . ?
C47 P2 C41 105.01(18) . . ?
N2 P2 Ir1 112.07(13) . . ?
C47 P2 Ir1 114.68(13) . . ?
C41 P2 Ir1 114.39(13) . . ?
C2 Ir1 C1 40.50(14) . . ?
C2 Ir1 P2 98.17(11) . . ?
C1 Ir1 P2 89.97(11) . . ?
C2 Ir1 C5 75.69(15) . . ?
C1 Ir1 C5 62.26(15) . . ?
P2 Ir1 C5 144.30(11) . . ?
C2 Ir1 C4 63.84(15) . . ?
C1 Ir1 C4 76.04(15) . . ?
P2 Ir1 C4 162.01(10) . . ?
C5 Ir1 C4 35.17(14) . . ?
C2 Ir1 P1 106.42(11) . . ?
C1 Ir1 P1 146.79(11) . . ?
P2 Ir1 P1 100.37(4) . . ?
C5 Ir1 P1 115.17(11) . . ?
C4 Ir1 P1 86.07(10) . . ?
C2 Ir1 Cl1 159.87(11) . . ?
C1 Ir1 Cl1 121.18(10) . . ?
P2 Ir1 Cl1 88.70(4) . . ?
C5 Ir1 Cl1 87.66(10) . . ?
C4 Ir1 Cl1 108.13(10) . . ?
P1 Ir1 Cl1 90.77(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.4(4) . . . . ?
Ir1 C1 C2 C3 -95.5(3) . . . . ?
C6 C1 C2 Ir1 95.9(3) . . . . ?
C1 C2 C3 C12 -53.6(4) . . . . ?
Ir1 C2 C3 C12 -128.1(3) . . . . ?
C1 C2 C3 C4 60.0(4) . . . . ?
Ir1 C2 C3 C4 -14.5(3) . . . . ?
C12 C3 C4 C5 53.3(4) . . . . ?
C2 C3 C4 C5 -59.4(4) . . . . ?
C12 C3 C4 Ir1 125.7(3) . . . . ?
C2 C3 C4 Ir1 12.9(3) . . . . ?
C3 C4 C5 C6 -2.9(5) . . . . ?
Ir1 C4 C5 C6 -89.4(3) . . . . ?
C3 C4 C5 Ir1 86.4(3) . . . . ?
C4 C5 C6 C7 -49.3(5) . . . . ?
Ir1 C5 C6 C7 -123.0(3) . . . . ?
C4 C5 C6 C1 64.5(4) . . . . ?
Ir1 C5 C6 C1 -9.2(3) . . . . ?
C2 C1 C6 C7 53.9(4) . . . . ?
Ir1 C1 C6 C7 125.3(3) . . . . ?
C2 C1 C6 C5 -61.3(4) . . . . ?
Ir1 C1 C6 C5 10.1(3) . . . . ?
C5 C6 C7 C8 -132.2(4) . . . . ?
C1 C6 C7 C8 122.0(5) . . . . ?
C5 C6 C7 C12 50.5(4) . . . . ?
C1 C6 C7 C12 -55.3(4) . . . . ?
C12 C7 C8 F1 -179.6(4) . . . . ?
C6 C7 C8 F1 3.3(7) . . . . ?
C12 C7 C8 C9 0.5(7) . . . . ?
C6 C7 C8 C9 -176.6(4) . . . . ?
F1 C8 C9 F2 -0.3(7) . . . . ?
C7 C8 C9 F2 179.6(4) . . . . ?
F1 C8 C9 C10 179.4(4) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
F2 C9 C10 F3 1.9(8) . . . . ?
C8 C9 C10 F3 -177.8(5) . . . . ?
F2 C9 C10 C11 179.6(5) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
F3 C10 C11 F4 -1.9(7) . . . . ?
C9 C10 C11 F4 -179.7(4) . . . . ?
F3 C10 C11 C12 178.7(4) . . . . ?
C9 C10 C11 C12 0.9(8) . . . . ?
F4 C11 C12 C7 179.6(4) . . . . ?
C10 C11 C12 C7 -1.1(7) . . . . ?
F4 C11 C12 C3 -3.3(7) . . . . ?
C10 C11 C12 C3 176.1(4) . . . . ?
C8 C7 C12 C11 0.3(6) . . . . ?
C6 C7 C12 C11 177.9(4) . . . . ?
C8 C7 C12 C3 -177.2(4) . . . . ?
C6 C7 C12 C3 0.4(5) . . . . ?
C4 C3 C12 C11 130.9(4) . . . . ?
C2 C3 C12 C11 -123.4(4) . . . . ?
C4 C3 C12 C7 -51.9(5) . . . . ?
C2 C3 C12 C7 53.9(4) . . . . ?
C26 C21 C22 C23 0.0(7) . . . . ?
P1 C21 C22 C23 175.7(4) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C22 C21 C26 C25 0.5(6) . . . . ?
P1 C21 C26 C25 -174.9(4) . . . . ?
C24 C25 C26 C21 -0.4(7) . . . . ?
C32 C27 C28 C29 -0.3(6) . . . . ?
P1 C27 C28 C29 -169.1(3) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C28 C29 C30 C31 -0.4(7) . . . . ?
C29 C30 C31 C32 1.8(7) . . . . ?
C30 C31 C32 C27 -2.5(7) . . . . ?
C28 C27 C32 C31 1.8(6) . . . . ?
P1 C27 C32 C31 170.7(3) . . . . ?
C46 C41 C42 C43 1.1(6) . . . . ?
P2 C41 C42 C43 176.6(3) . . . . ?
C41 C42 C43 C44 -0.8(7) . . . . ?
C42 C43 C44 C45 -0.5(7) . . . . ?
C43 C44 C45 C46 1.5(8) . . . . ?
C44 C45 C46 C41 -1.2(7) . . . . ?
C42 C41 C46 C45 -0.1(7) . . . . ?
P2 C41 C46 C45 -176.1(4) . . . . ?
C52 C47 C48 C49 0.4(6) . . . . ?
P2 C47 C48 C49 -172.3(3) . . . . ?
C47 C48 C49 C50 1.0(7) . . . . ?
C48 C49 C50 C51 -1.3(7) . . . . ?
C49 C50 C51 C52 0.1(7) . . . . ?
C48 C47 C52 C51 -1.5(6) . . . . ?
P2 C47 C52 C51 171.1(3) . . . . ?
C50 C51 C52 C47 1.3(6) . . . . ?
C66 C61 C62 C63 1.6(7) . . . . ?
N1 C61 C62 C63 -177.6(4) . . . . ?
C61 C62 C63 C64 -0.2(8) . . . . ?
C62 C63 C64 C65 -2.0(8) . . . . ?
C62 C63 C64 C67 177.5(6) . . . . ?
C63 C64 C65 C66 3.0(8) . . . . ?
C67 C64 C65 C66 -176.5(6) . . . . ?
C64 C65 C66 C61 -1.8(8) . . . . ?
C62 C61 C66 C65 -0.6(7) . . . . ?
N1 C61 C66 C65 178.6(4) . . . . ?
C76 C71 C72 C73 1.0(7) . . . . ?
N2 C71 C72 C73 -177.7(4) . . . . ?
C71 C72 C73 C74 -0.4(8) . . . . ?
C72 C73 C74 C75 0.0(7) . . . . ?
C72 C73 C74 C77 -179.0(4) . . . . ?
C73 C74 C75 C76 -0.2(7) . . . . ?
C77 C74 C75 C76 178.8(4) . . . . ?
C72 C71 C76 C75 -1.2(6) . . . . ?
N2 C71 C76 C75 177.5(4) . . . . ?
C74 C75 C76 C71 0.8(7) . . . . ?
C66 C61 N1 P1 -159.1(3) . . . . ?
C62 C61 N1 P1 20.1(6) . . . . ?
C72 C71 N2 P2 -140.4(4) . . . . ?
C76 C71 N2 P2 40.9(6) . . . . ?
C61 N1 P1 C27 -73.7(4) . . . . ?
C61 N1 P1 C21 37.7(4) . . . . ?
C61 N1 P1 Ir1 168.3(3) . . . . ?
C28 C27 P1 N1 -11.5(4) . . . . ?
C32 C27 P1 N1 179.8(3) . . . . ?
C28 C27 P1 C21 -118.9(3) . . . . ?
C32 C27 P1 C21 72.4(3) . . . . ?
C28 C27 P1 Ir1 110.8(3) . . . . ?
C32 C27 P1 Ir1 -57.9(3) . . . . ?
C26 C21 P1 N1 -132.3(4) . . . . ?
C22 C21 P1 N1 52.3(4) . . . . ?
C26 C21 P1 C27 -22.3(4) . . . . ?
C22 C21 P1 C27 162.3(3) . . . . ?
C26 C21 P1 Ir1 100.8(3) . . . . ?
C22 C21 P1 Ir1 -74.6(3) . . . . ?
C71 N2 P2 C47 -78.2(4) . . . . ?
C71 N2 P2 C41 32.2(4) . . . . ?
C71 N2 P2 Ir1 156.1(3) . . . . ?
C52 C47 P2 N2 171.6(3) . . . . ?
C48 C47 P2 N2 -15.9(4) . . . . ?
C52 C47 P2 C41 62.1(4) . . . . ?
C48 C47 P2 C41 -125.4(3) . . . . ?
C52 C47 P2 Ir1 -64.3(3) . . . . ?
C48 C47 P2 Ir1 108.2(3) . . . . ?
C42 C41 P2 N2 -106.5(4) . . . . ?
C46 C41 P2 N2 69.1(4) . . . . ?
C42 C41 P2 C47 4.4(4) . . . . ?
C46 C41 P2 C47 -179.9(3) . . . . ?
C42 C41 P2 Ir1 131.0(3) . . . . ?
C46 C41 P2 Ir1 -53.3(3) . . . . ?

_refine_diff_density_max         1.312
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.108



# start Validation Reply Form
_vrf_CHEMW03_2                   
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The molecular weight is calculated for the
moiety formula, which does not include hexane molecules (two per cell).
Hexane molecules have not been included in the structural model, but 
their presence has been estimated via SQUEEZE calculation and included in the
calculation of crystal parameters (molecular weight, density, F000, etc). 
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1431055'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-20 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         'C52 H48 F4 Ir N2 O3 P3'
_chemical_formula_sum            'C52 H48 F4 Ir N2 O3 P3'
_chemical_formula_weight         1110.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.316(3)
_cell_length_b                   12.460(3)
_cell_length_c                   18.790(5)
_cell_angle_alpha                84.494(3)
_cell_angle_beta                 76.042(3)
_cell_angle_gamma                64.907(3)
_cell_volume                     2328.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.533
_cell_measurement_theta_max      29.185

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.032
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
 within SAINT+ package, v. 6.45.   
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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 SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            21178
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.805
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9490
_reflns_number_gt                8878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'

_refine_special_details          
;
 The metal center was located by the Patterson method and the
 remaining non-hydrogen atoms were located in the difference Fourier map.
 Anisotropic refinement of all non-hydrogen atoms was applied. 
 
 The coordinates of the hydrogen atoms bonded to nitrogen and 
 of the tetrafluorobenzobarrelene ligand were obtained from
 the difference Fourier map and were refined freely.
 The remaining hydrogen atoms were included in calculated
 positions and refined with a riding model. 

 The highest residual density peak has been found close to the
 heaviest atom (Ir). It has no chemical sense.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.5820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9490
_refine_ls_number_parameters     622
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_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
C1 C 0.2358(3) 0.1995(3) 0.24196(16) 0.0237(6) Uani 1 1 d . . . . .
C2 C 0.2813(3) 0.2899(3) 0.21446(17) 0.0252(6) Uani 1 1 d . . . . .
C3 C 0.3165(3) 0.2928(3) 0.13030(16) 0.0261(6) Uani 1 1 d . . . . .
C4 C 0.1779(3) 0.3205(3) 0.11900(16) 0.0257(6) Uani 1 1 d . . . . .
C5 C 0.1316(3) 0.2350(3) 0.14403(16) 0.0253(6) Uani 1 1 d . . . . .
C6 C 0.2304(3) 0.1308(3) 0.17997(16) 0.0251(6) Uani 1 1 d . . . . .
C7 C 0.3672(3) 0.0820(3) 0.12905(16) 0.0261(6) Uani 1 1 d . . . . .
C8 C 0.4503(3) -0.0347(3) 0.11215(17) 0.0322(7) Uani 1 1 d . . . . .
C9 C 0.5785(3) -0.0663(3) 0.06973(18) 0.0371(8) Uani 1 1 d . . . . .
C10 C 0.6237(3) 0.0194(3) 0.04416(18) 0.0377(8) Uani 1 1 d . . . . .
C11 C 0.5416(3) 0.1365(3) 0.06025(17) 0.0336(7) Uani 1 1 d . . . . .
C12 C 0.4138(3) 0.1697(3) 0.10253(16) 0.0274(6) Uani 1 1 d . . . . .
C21 C 0.0085(3) 0.6330(3) 0.14534(16) 0.0246(6) Uani 1 1 d . . . . .
C22 C 0.1257(3) 0.6295(3) 0.15941(18) 0.0320(7) Uani 1 1 d . . . . .
H22 H 0.1629 0.5800 0.1972 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1885(4) 0.6972(3) 0.1189(2) 0.0394(8) Uani 1 1 d . . . . .
H23 H 0.2670 0.6953 0.1299 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1372(4) 0.7678(3) 0.0624(2) 0.0390(8) Uani 1 1 d . . . . .
H24 H 0.1797 0.8149 0.0350 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0239(3) 0.7691(3) 0.04625(18) 0.0350(8) Uani 1 1 d . . . . .
H25 H -0.0102 0.8157 0.0067 0.042 Uiso 1 1 calc R U . . .
C26 C -0.0408(3) 0.7027(3) 0.08746(17) 0.0285(7) Uani 1 1 d . . . . .
H26 H -0.1191 0.7049 0.0761 0.034 Uiso 1 1 calc R U . . .
C27 C -0.1990(3) 0.5505(3) 0.15978(16) 0.0235(6) Uani 1 1 d . . . . .
C28 C -0.1616(3) 0.5056(3) 0.08852(17) 0.0282(7) Uani 1 1 d . . . . .
H28 H -0.0707 0.4784 0.0628 0.034 Uiso 1 1 calc R U . . .
C29 C -0.2553(4) 0.5004(3) 0.05513(18) 0.0361(8) Uani 1 1 d . . . . .
H29 H -0.2285 0.4695 0.0067 0.043 Uiso 1 1 calc R U . . .
C30 C -0.3869(4) 0.5396(3) 0.0915(2) 0.0416(8) Uani 1 1 d . . . . .
H30 H -0.4513 0.5366 0.0683 0.050 Uiso 1 1 calc R U . . .
C31 C -0.4254(3) 0.5836(3) 0.1624(2) 0.0394(8) Uani 1 1 d . . . . .
H31 H -0.5164 0.6102 0.1879 0.047 Uiso 1 1 calc R U . . .
C32 C -0.3324(3) 0.5892(3) 0.19644(17) 0.0292(7) Uani 1 1 d . . . . .
H32 H -0.3598 0.6197 0.2450 0.035 Uiso 1 1 calc R U . . .
C41 C -0.2715(3) 0.3957(3) 0.34210(16) 0.0260(6) Uani 1 1 d . . . . .
C42 C -0.2967(3) 0.4793(3) 0.39458(17) 0.0321(7) Uani 1 1 d . . . . .
H42 H -0.2243 0.4811 0.4108 0.038 Uiso 1 1 calc R U . . .
C43 C -0.4263(4) 0.5596(3) 0.4232(2) 0.0406(8) Uani 1 1 d . . . . .
H43 H -0.4420 0.6171 0.4582 0.049 Uiso 1 1 calc R U . . .
C44 C -0.5328(3) 0.5564(3) 0.4013(2) 0.0414(8) Uani 1 1 d . . . . .
H44 H -0.6214 0.6119 0.4209 0.050 Uiso 1 1 calc R U . . .
C45 C -0.5102(3) 0.4728(3) 0.3511(2) 0.0403(8) Uani 1 1 d . . . . .
H45 H -0.5836 0.4698 0.3367 0.048 Uiso 1 1 calc R U . . .
C46 C -0.3802(3) 0.3925(3) 0.32125(19) 0.0340(7) Uani 1 1 d . . . . .
H46 H -0.3656 0.3352 0.2864 0.041 Uiso 1 1 calc R U . . .
C47 C -0.1142(3) 0.1901(3) 0.25186(17) 0.0280(7) Uani 1 1 d . . . . .
C48 C -0.1674(3) 0.2274(3) 0.18944(17) 0.0343(7) Uani 1 1 d . . . . .
H48 H -0.1984 0.3087 0.1762 0.041 Uiso 1 1 calc R U . . .
C49 C -0.1754(4) 0.1475(4) 0.1467(2) 0.0490(10) Uani 1 1 d . . . . .
H49 H -0.2135 0.1744 0.1050 0.059 Uiso 1 1 calc R U . . .
C50 C -0.1285(4) 0.0291(4) 0.1642(2) 0.0573(12) Uani 1 1 d . . . . .
H50 H -0.1337 -0.0257 0.1345 0.069 Uiso 1 1 calc R U . . .
C51 C -0.0740(4) -0.0098(4) 0.2250(3) 0.0560(12) Uani 1 1 d . . . . .
H51 H -0.0415 -0.0916 0.2371 0.067 Uiso 1 1 calc R U . . .
C52 C -0.0662(4) 0.0699(3) 0.2688(2) 0.0385(8) Uani 1 1 d . . . . .
H52 H -0.0280 0.0423 0.3104 0.046 Uiso 1 1 calc R U . . .
C61 C -0.2412(3) 0.7598(3) 0.29100(16) 0.0240(6) Uani 1 1 d . . . . .
C62 C -0.2584(4) 0.8065(3) 0.35918(18) 0.0363(8) Uani 1 1 d . . . . .
H61 H -0.2171 0.7558 0.3954 0.044 Uiso 1 1 calc R U . . .
C63 C -0.3348(4) 0.9256(3) 0.37465(19) 0.0404(8) Uani 1 1 d . . . . .
H63 H -0.3457 0.9552 0.4217 0.049 Uiso 1 1 calc R U . . .
C64 C -0.3959(3) 1.0029(3) 0.32319(19) 0.0327(7) Uani 1 1 d . . . . .
C65 C -0.3780(3) 0.9556(3) 0.25572(17) 0.0285(7) Uani 1 1 d . . . . .
H65 H -0.4186 1.0067 0.2194 0.034 Uiso 1 1 calc R U . . .
C66 C -0.3029(3) 0.8361(3) 0.23928(16) 0.0266(6) Uani 1 1 d . . . . .
H66 H -0.2938 0.8065 0.1926 0.032 Uiso 1 1 calc R U . . .
C67 C -0.4774(4) 1.1339(3) 0.3395(2) 0.0476(10) Uani 1 1 d . . . . .
H67A H -0.4546 1.1798 0.2973 0.071 Uiso 1 1 calc R U . . .
H67B H -0.4573 1.1550 0.3827 0.071 Uiso 1 1 calc R U . . .
H67C H -0.5729 1.1518 0.3491 0.071 Uiso 1 1 calc R U . . .
C71 C -0.1099(3) 0.1876(3) 0.44274(16) 0.0274(6) Uani 1 1 d . . . . .
C72 C -0.0579(3) 0.1690(3) 0.50501(17) 0.0323(7) Uani 1 1 d . . . . .
H72 H 0.0220 0.1784 0.5027 0.039 Uiso 1 1 calc R U . . .
C73 C -0.1222(4) 0.1365(3) 0.57063(18) 0.0384(8) Uani 1 1 d . . . . .
H73 H -0.0845 0.1232 0.6124 0.046 Uiso 1 1 calc R U . . .
C74 C -0.2403(4) 0.1231(3) 0.57668(18) 0.0400(8) Uani 1 1 d . . . . .
C75 C -0.2891(4) 0.1398(3) 0.5137(2) 0.0400(8) Uani 1 1 d . . . . .
H75 H -0.3687 0.1298 0.5159 0.048 Uiso 1 1 calc R U . . .
C76 C -0.2253(3) 0.1706(3) 0.44713(18) 0.0351(7) Uani 1 1 d . . . . .
H76 H -0.2606 0.1801 0.4048 0.042 Uiso 1 1 calc R U . . .
C77 C -0.3141(5) 0.0950(4) 0.6493(2) 0.0655(13) Uani 1 1 d . . . . .
H77A H -0.3782 0.1689 0.6751 0.098 Uiso 1 1 calc R U . . .
H77B H -0.2498 0.0480 0.6792 0.098 Uiso 1 1 calc R U . . .
H77C H -0.3621 0.0497 0.6406 0.098 Uiso 1 1 calc R U . . .
C91 C 0.1977(4) 0.3376(3) 0.45194(18) 0.0431(9) Uani 1 1 d . . . . .
H3A H 0.2617 0.3740 0.4403 0.065 Uiso 1 1 calc R U . . .
H3B H 0.2374 0.2608 0.4753 0.065 Uiso 1 1 calc R U . . .
H3C H 0.1160 0.3896 0.4854 0.065 Uiso 1 1 calc R U . . .
C92 C 0.1404(4) 0.6174(3) 0.3539(3) 0.0509(10) Uani 1 1 d . . . . .
H2A H 0.0533 0.6714 0.3441 0.076 Uiso 1 1 calc R U . . .
H2B H 0.2070 0.6487 0.3318 0.076 Uiso 1 1 calc R U . . .
H2C H 0.1336 0.6101 0.4070 0.076 Uiso 1 1 calc R U . . .
N1 N -0.1638(3) 0.6375(2) 0.28069(13) 0.0250(5) Uani 1 1 d D . . . .
N2 N -0.0406(3) 0.2205(2) 0.37752(14) 0.0285(6) Uani 1 1 d D . . . .
O1 O 0.1653(2) 0.32055(19) 0.38517(11) 0.0299(5) Uani 1 1 d . . . . .
O2 O 0.1806(2) 0.5030(2) 0.32287(12) 0.0315(5) Uani 1 1 d . . . . .
O3 O -0.0428(2) 0.5162(2) 0.39618(11) 0.0310(5) Uani 1 1 d . . . . .
F1 F 0.4085(2) -0.12129(17) 0.13659(11) 0.0455(5) Uani 1 1 d . . . . .
F2 F 0.6582(2) -0.18181(18) 0.05294(11) 0.0493(6) Uani 1 1 d . . . . .
F3 F 0.74874(19) -0.0118(2) 0.00207(12) 0.0541(6) Uani 1 1 d . . . . .
F4 F 0.5884(2) 0.2192(2) 0.03329(12) 0.0475(5) Uani 1 1 d . . . . .
P1 P -0.07410(7) 0.54969(6) 0.20718(4) 0.02061(15) Uani 1 1 d . . . . .
P2 P -0.09641(7) 0.29614(7) 0.30405(4) 0.02200(15) Uani 1 1 d . . . . .
P3 P 0.07918(7) 0.43721(7) 0.34326(4) 0.02400(16) Uani 1 1 d . . . . .
Ir1 Ir 0.06625(2) 0.36328(2) 0.24047(2) 0.01882(4) Uani 1 1 d . . . . .
H1 H 0.256(4) 0.158(3) 0.283(2) 0.041(10) Uiso 1 1 d . . . . .
H1N H -0.139(3) 0.602(3) 0.3212(13) 0.030(9) Uiso 1 1 d D . . . .
H2 H 0.324(3) 0.314(3) 0.2378(16) 0.017(8) Uiso 1 1 d . . . . .
H2N H 0.031(3) 0.227(3) 0.381(2) 0.037(10) Uiso 1 1 d D . . . .
H3 H 0.350(3) 0.352(3) 0.1105(17) 0.026(8) Uiso 1 1 d . . . . .
H4 H 0.139(3) 0.383(3) 0.0879(17) 0.024(8) Uiso 1 1 d . . . . .
H5 H 0.063(3) 0.228(3) 0.1314(17) 0.024(8) Uiso 1 1 d . . . . .
H6 H 0.197(3) 0.072(3) 0.1971(18) 0.032(9) Uiso 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
C1 C2 1.434(4) . ?
C1 C6 1.537(4) . ?
C1 Ir1 2.131(3) . ?
C2 C3 1.536(4) . ?
C2 Ir1 2.150(3) . ?
C3 C12 1.510(4) . ?
C3 C4 1.520(4) . ?
C4 C5 1.374(4) . ?
C4 Ir1 2.315(3) . ?
C5 C6 1.535(4) . ?
C5 Ir1 2.300(3) . ?
C6 C7 1.511(4) . ?
C7 C8 1.372(4) . ?
C7 C12 1.406(4) . ?
C8 F1 1.354(4) . ?
C8 C9 1.383(5) . ?
C9 F2 1.354(4) . ?
C9 C10 1.370(5) . ?
C10 F3 1.354(4) . ?
C10 C11 1.372(5) . ?
C11 F4 1.354(4) . ?
C11 C12 1.376(4) . ?
C21 C22 1.395(4) . ?
C21 C26 1.396(4) . ?
C21 P1 1.836(3) . ?
C22 C23 1.386(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.391(4) . ?
C27 C32 1.389(4) . ?
C27 C28 1.398(4) . ?
C27 P1 1.840(3) . ?
C28 C29 1.382(4) . ?
C29 C30 1.371(5) . ?
C30 C31 1.387(5) . ?
C31 C32 1.385(5) . ?
C41 C46 1.395(5) . ?
C41 C42 1.395(4) . ?
C41 P2 1.838(3) . ?
C42 C43 1.386(5) . ?
C43 C44 1.380(5) . ?
C44 C45 1.373(5) . ?
C45 C46 1.393(5) . ?
C47 C52 1.393(5) . ?
C47 C48 1.398(5) . ?
C47 P2 1.822(3) . ?
C48 C49 1.383(5) . ?
C49 C50 1.376(7) . ?
C50 C51 1.380(7) . ?
C51 C52 1.392(5) . ?
C61 C66 1.386(4) . ?
C61 C62 1.394(4) . ?
C61 N1 1.404(4) . ?
C62 C63 1.381(5) . ?
C63 C64 1.386(5) . ?
C64 C65 1.384(5) . ?
C64 C67 1.514(5) . ?
C65 C66 1.387(4) . ?
C71 C72 1.391(4) . ?
C71 C76 1.391(5) . ?
C71 N2 1.414(4) . ?
C72 C73 1.391(5) . ?
C73 C74 1.393(5) . ?
C74 C75 1.386(5) . ?
C74 C77 1.513(5) . ?
C75 C76 1.393(5) . ?
C91 O1 1.447(4) . ?
C92 O2 1.435(4) . ?
N1 P1 1.675(3) . ?
N2 P2 1.691(3) . ?
O1 P3 1.622(2) . ?
O2 P3 1.631(2) . ?
O3 P3 1.496(2) . ?
P1 Ir1 2.3196(8) . ?
P2 Ir1 2.3599(9) . ?
P3 Ir1 2.2788(9) . ?

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
C2 C1 C6 112.2(3) . . ?
C2 C1 Ir1 71.16(17) . . ?
C6 C1 Ir1 101.23(19) . . ?
C1 C2 C3 112.4(3) . . ?
C1 C2 Ir1 69.72(17) . . ?
C3 C2 Ir1 103.16(19) . . ?
C12 C3 C4 110.7(3) . . ?
C12 C3 C2 108.3(2) . . ?
C4 C3 C2 97.0(2) . . ?
C5 C4 C3 114.7(3) . . ?
C5 C4 Ir1 72.08(17) . . ?
C3 C4 Ir1 96.65(18) . . ?
C4 C5 C6 112.7(3) . . ?
C4 C5 Ir1 73.29(18) . . ?
C6 C5 Ir1 94.34(18) . . ?
C7 C6 C5 110.4(2) . . ?
C7 C6 C1 108.0(3) . . ?
C5 C6 C1 98.6(2) . . ?
C8 C7 C12 119.2(3) . . ?
C8 C7 C6 127.6(3) . . ?
C12 C7 C6 113.0(3) . . ?
F1 C8 C7 120.7(3) . . ?
F1 C8 C9 118.6(3) . . ?
C7 C8 C9 120.7(3) . . ?
F2 C9 C10 120.3(3) . . ?
F2 C9 C8 119.8(3) . . ?
C10 C9 C8 119.9(3) . . ?
F3 C10 C9 119.8(3) . . ?
F3 C10 C11 120.2(3) . . ?
C9 C10 C11 120.1(3) . . ?
F4 C11 C10 118.7(3) . . ?
F4 C11 C12 120.4(3) . . ?
C10 C11 C12 120.9(3) . . ?
C11 C12 C7 119.2(3) . . ?
C11 C12 C3 127.1(3) . . ?
C7 C12 C3 113.5(3) . . ?
C22 C21 C26 118.3(3) . . ?
C22 C21 P1 117.2(2) . . ?
C26 C21 P1 124.4(2) . . ?
C23 C22 C21 120.8(3) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 119.5(3) . . ?
C24 C25 C26 120.5(3) . . ?
C25 C26 C21 120.6(3) . . ?
C32 C27 C28 118.5(3) . . ?
C32 C27 P1 120.0(2) . . ?
C28 C27 P1 121.3(2) . . ?
C29 C28 C27 120.7(3) . . ?
C30 C29 C28 120.3(3) . . ?
C29 C30 C31 119.6(3) . . ?
C32 C31 C30 120.5(3) . . ?
C31 C32 C27 120.2(3) . . ?
C46 C41 C42 118.4(3) . . ?
C46 C41 P2 123.6(2) . . ?
C42 C41 P2 118.0(2) . . ?
C43 C42 C41 120.6(3) . . ?
C44 C43 C42 120.4(3) . . ?
C45 C44 C43 119.8(3) . . ?
C44 C45 C46 120.4(3) . . ?
C45 C46 C41 120.4(3) . . ?
C52 C47 C48 118.4(3) . . ?
C52 C47 P2 121.8(3) . . ?
C48 C47 P2 119.6(3) . . ?
C49 C48 C47 120.8(4) . . ?
C50 C49 C48 120.4(4) . . ?
C49 C50 C51 119.7(4) . . ?
C50 C51 C52 120.4(4) . . ?
C51 C52 C47 120.3(4) . . ?
C66 C61 C62 118.2(3) . . ?
C66 C61 N1 125.0(3) . . ?
C62 C61 N1 116.8(3) . . ?
C63 C62 C61 120.8(3) . . ?
C62 C63 C64 121.5(3) . . ?
C65 C64 C63 117.2(3) . . ?
C65 C64 C67 121.2(3) . . ?
C63 C64 C67 121.6(3) . . ?
C64 C65 C66 122.3(3) . . ?
C61 C66 C65 120.0(3) . . ?
C72 C71 C76 118.7(3) . . ?
C72 C71 N2 117.9(3) . . ?
C76 C71 N2 123.3(3) . . ?
C71 C72 C73 120.3(3) . . ?
C72 C73 C74 121.8(3) . . ?
C75 C74 C73 117.1(3) . . ?
C75 C74 C77 121.5(4) . . ?
C73 C74 C77 121.4(4) . . ?
C74 C75 C76 122.1(3) . . ?
C71 C76 C75 120.0(3) . . ?
C61 N1 P1 134.4(2) . . ?
C71 N2 P2 130.3(2) . . ?
C91 O1 P3 118.1(2) . . ?
C92 O2 P3 119.6(2) . . ?
N1 P1 C21 105.46(13) . . ?
N1 P1 C27 104.84(13) . . ?
C21 P1 C27 103.51(13) . . ?
N1 P1 Ir1 111.40(9) . . ?
C21 P1 Ir1 115.87(10) . . ?
C27 P1 Ir1 114.69(10) . . ?
N2 P2 C47 105.28(15) . . ?
N2 P2 C41 104.18(13) . . ?
C47 P2 C41 102.28(14) . . ?
N2 P2 Ir1 106.55(10) . . ?
C47 P2 Ir1 113.46(10) . . ?
C41 P2 Ir1 123.49(10) . . ?
O3 P3 O1 109.97(12) . . ?
O3 P3 O2 107.02(13) . . ?
O1 P3 O2 100.90(12) . . ?
O3 P3 Ir1 122.07(9) . . ?
O1 P3 Ir1 104.05(8) . . ?
O2 P3 Ir1 110.82(8) . . ?
C1 Ir1 C2 39.12(12) . . ?
C1 Ir1 P3 94.76(8) . . ?
C2 Ir1 P3 85.68(8) . . ?
C1 Ir1 C5 63.25(11) . . ?
C2 Ir1 C5 74.85(11) . . ?
P3 Ir1 C5 157.70(8) . . ?
C1 Ir1 C4 74.49(11) . . ?
C2 Ir1 C4 61.51(11) . . ?
P3 Ir1 C4 140.08(8) . . ?
C5 Ir1 C4 34.63(11) . . ?
C1 Ir1 P1 162.42(8) . . ?
C2 Ir1 P1 125.61(9) . . ?
P3 Ir1 P1 91.78(3) . . ?
C5 Ir1 P1 108.29(8) . . ?
C4 Ir1 P1 90.08(8) . . ?
C1 Ir1 P2 96.56(9) . . ?
C2 Ir1 P2 135.14(9) . . ?
P3 Ir1 P2 93.93(3) . . ?
C5 Ir1 P2 92.37(8) . . ?
C4 Ir1 P2 125.06(8) . . ?
P1 Ir1 P2 99.25(3) . . ?

_refine_diff_density_max         2.874
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.088


# start Validation Reply Form
_vrf_PLAT094_4                   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.50 Report
RESPONSE: This high ratio is mainly the consequence of the highest residual 
density peak (2.80eA-3) which was found at 0.95A from the heaviest atom (Ir)
and has no chemical sense.
;
_vrf_PLAT971_4                   
;
PROBLEM: Check Calcd Residual Density  0.95A From     Ir1       2.80 eA-3  
RESPONSE: The highest residual density peak has been found close to the
 heaviest atom (Ir). It has no chemical sense.
;
# end Validation Reply Form
