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

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

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1525779'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H31 Cl3 F10 Ir N4 O4 P'
_chemical_formula_weight         1163.22

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.208(7)
_cell_length_b                   18.107(7)
_cell_length_c                   13.661(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.237(5)
_cell_angle_gamma                90
_cell_volume                     4345(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.59

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.384
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26597
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9952
_reflns_number_gt                9201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+3.5739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9952
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0449
_refine_ls_wR_factor_gt          0.0436
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1S P 0.74234(3) 1.18091(3) 0.38757(5) 0.02327(11) Uani 1 1 d . . . . .
Ir1 Ir 0.29407(2) 1.08580(2) 0.77898(2) 0.01217(3) Uani 1 1 d . . . . .
Cl3S Cl 1.19766(4) 0.85756(4) 0.31415(5) 0.04297(15) Uani 1 1 d . . . . .
Cl2S Cl 1.17264(6) 0.96132(5) 0.14846(6) 0.0613(2) Uani 1 1 d . . . . .
Cl1S Cl 1.05952(5) 0.84936(5) 0.15164(7) 0.0692(3) Uani 1 1 d . . . . .
O1 O 0.03647(8) 1.15241(8) 0.58025(11) 0.0230(3) Uani 1 1 d . . . . .
O2 O -0.06600(10) 1.08608(10) 0.23388(12) 0.0361(4) Uani 1 1 d . . . . .
O3 O 0.52227(9) 1.10245(8) 0.67949(12) 0.0265(3) Uani 1 1 d . . . . .
O4 O 0.65991(9) 0.90973(8) 0.55437(12) 0.0255(3) Uani 1 1 d . . . . .
F1 F 0.47829(8) 1.02615(8) 1.13800(10) 0.0374(3) Uani 1 1 d . . . . .
F1S F 0.79102(11) 1.11246(9) 0.44299(16) 0.0634(5) Uani 1 1 d . . . . .
F2 F 0.55121(7) 1.23327(7) 0.98317(11) 0.0350(3) Uani 1 1 d . . . . .
F2S F 0.79797(9) 1.18539(9) 0.31491(13) 0.0470(4) Uani 1 1 d . . . . .
F3 F 0.11277(9) 1.13529(8) 1.03260(12) 0.0392(3) Uani 1 1 d . . . . .
F3S F 0.68970(10) 1.17743(12) 0.46283(13) 0.0604(5) Uani 1 1 d . . . . .
F4 F 0.16166(9) 1.33529(7) 0.84293(14) 0.0470(4) Uani 1 1 d . . . . .
F4S F 0.69717(11) 1.25050(9) 0.33175(13) 0.0585(5) Uani 1 1 d . . . . .
F5S F 0.68596(9) 1.12704(8) 0.30976(12) 0.0424(4) Uani 1 1 d . . . . .
F6S F 0.79862(8) 1.23623(8) 0.46507(11) 0.0349(3) Uani 1 1 d . . . . .
N3 N 0.14704(9) 1.05335(9) 0.60034(13) 0.0171(3) Uani 1 1 d . . . . .
N4 N 0.41178(9) 1.00808(9) 0.67776(12) 0.0168(3) Uani 1 1 d . . . . .
C1S C 1.15789(16) 0.87001(16) 0.1842(2) 0.0412(6) Uani 1 1 d . . . . .
H1S H 1.1835 0.8355 0.1465 0.049 Uiso 1 1 calc R U . . .
N1 N 0.29698(9) 0.99529(9) 0.87068(12) 0.0157(3) Uani 1 1 d . . . . .
C12 C 0.24911(12) 0.93752(11) 0.84682(16) 0.0210(4) Uani 1 1 d . . . . .
H12 H 0.2129 0.9368 0.7825 0.025 Uiso 1 1 calc R U . . .
C13 C 0.25081(14) 0.87942(12) 0.91233(18) 0.0278(5) Uani 1 1 d . . . . .
H13 H 0.2169 0.8389 0.8931 0.033 Uiso 1 1 calc R U . . .
C14 C 0.30227(14) 0.88104(13) 1.00581(19) 0.0311(5) Uani 1 1 d . . . . .
H14 H 0.3039 0.8418 1.0525 0.037 Uiso 1 1 calc R U . . .
C15 C 0.35194(13) 0.94032(13) 1.03198(17) 0.0264(5) Uani 1 1 d . . . . .
H15 H 0.3874 0.9419 1.0969 0.032 Uiso 1 1 calc R U . . .
C16 C 0.34986(11) 0.99760(11) 0.96302(15) 0.0181(4) Uani 1 1 d . . . . .
C21 C 0.38802(11) 1.11189(10) 0.89455(14) 0.0150(4) Uani 1 1 d . . . . .
C22 C 0.40140(12) 1.06142(11) 0.97632(15) 0.0181(4) Uani 1 1 d . . . . .
C23 C 0.46409(13) 1.07359(12) 1.05877(16) 0.0240(4) Uani 1 1 d . . . . .
C24 C 0.51447(12) 1.13126(12) 1.06451(17) 0.0262(5) Uani 1 1 d . . . . .
H24 H 0.5564 1.1384 1.1221 0.031 Uiso 1 1 calc R U . . .
C25 C 0.50072(12) 1.17779(11) 0.98228(17) 0.0241(4) Uani 1 1 d . . . . .
C26 C 0.43904(11) 1.17042(11) 0.89839(16) 0.0193(4) Uani 1 1 d . . . . .
H26 H 0.4314 1.2047 0.8440 0.023 Uiso 1 1 calc R U . . .
N2 N 0.29506(9) 1.18851(9) 0.71365(12) 0.0163(3) Uani 1 1 d . . . . .
C32 C 0.33296(12) 1.20403(11) 0.64318(15) 0.0216(4) Uani 1 1 d . . . . .
H32 H 0.3553 1.1646 0.6152 0.026 Uiso 1 1 calc R U . . .
C33 C 0.34023(14) 1.27511(12) 0.61058(17) 0.0281(5) Uani 1 1 d . . . . .
H33 H 0.3671 1.2846 0.5609 0.034 Uiso 1 1 calc R U . . .
C34 C 0.30747(14) 1.33262(12) 0.65181(18) 0.0308(5) Uani 1 1 d . . . . .
H34 H 0.3130 1.3822 0.6320 0.037 Uiso 1 1 calc R U . . .
C35 C 0.26715(13) 1.31729(12) 0.72125(17) 0.0270(5) Uani 1 1 d . . . . .
H35 H 0.2439 1.3563 0.7488 0.032 Uiso 1 1 calc R U . . .
C36 C 0.26016(11) 1.24433(11) 0.75164(15) 0.0191(4) Uani 1 1 d . . . . .
C41 C 0.22798(11) 1.14364(10) 0.85306(14) 0.0163(4) Uani 1 1 d . . . . .
C42 C 0.19132(12) 1.11603(11) 0.92261(16) 0.0205(4) Uani 1 1 d . . . . .
H42 H 0.1962 1.0654 0.9416 0.025 Uiso 1 1 calc R U . . .
C43 C 0.14766(13) 1.16299(13) 0.96392(18) 0.0279(5) Uani 1 1 d . . . . .
C44 C 0.13761(14) 1.23672(13) 0.9393(2) 0.0332(5) Uani 1 1 d . . . . .
H44 H 0.1074 1.2679 0.9690 0.040 Uiso 1 1 calc R U . . .
C45 C 0.17360(13) 1.26289(12) 0.86963(19) 0.0295(5) Uani 1 1 d . . . . .
C46 C 0.21953(12) 1.21932(11) 0.82545(16) 0.0200(4) Uani 1 1 d . . . . .
C50 C 0.19940(11) 1.06023(10) 0.66824(15) 0.0159(4) Uani 1 1 d . . . . .
C51 C 0.08908(11) 1.05499(11) 0.50990(15) 0.0168(4) Uani 1 1 d . . . . .
C52 C 0.03234(11) 1.10962(11) 0.49768(15) 0.0184(4) Uani 1 1 d . . . . .
C53 C -0.01997(12) 1.11719(12) 0.40412(16) 0.0223(4) Uani 1 1 d . . . . .
H53 H -0.0590 1.1534 0.3944 0.027 Uiso 1 1 calc R U . . .
C54 C -0.01470(12) 1.07110(13) 0.32419(16) 0.0250(5) Uani 1 1 d . . . . .
C55 C 0.03925(12) 1.01495(12) 0.33766(16) 0.0239(4) Uani 1 1 d . . . . .
H55 H 0.0404 0.9824 0.2835 0.029 Uiso 1 1 calc R U . . .
C56 C 0.09129(12) 1.00737(11) 0.43144(16) 0.0211(4) Uani 1 1 d . . . . .
H56 H 0.1286 0.9694 0.4419 0.025 Uiso 1 1 calc R U . . .
C57 C -0.02387(14) 1.20474(14) 0.5754(2) 0.0341(5) Uani 1 1 d . . . . .
H57A H -0.0250 1.2404 0.5211 0.051 Uiso 1 1 calc R U . . .
H57B H -0.0150 1.2308 0.6403 0.051 Uiso 1 1 calc R U . . .
H57C H -0.0727 1.1786 0.5615 0.051 Uiso 1 1 calc R U . . .
C58 C -0.05398(16) 1.0497(2) 0.14625(19) 0.0509(8) Uani 1 1 d . . . . .
H58A H -0.0015 1.0581 0.1428 0.076 Uiso 1 1 calc R U . . .
H58B H -0.0894 1.0696 0.0851 0.076 Uiso 1 1 calc R U . . .
H58C H -0.0628 0.9966 0.1509 0.076 Uiso 1 1 calc R U . . .
C60 C 0.36614(11) 1.03575(10) 0.71021(14) 0.0156(4) Uani 1 1 d . . . . .
C61 C 0.47433(11) 0.98273(11) 0.64647(14) 0.0157(4) Uani 1 1 d . . . . .
C62 C 0.53340(11) 1.03291(11) 0.64851(15) 0.0179(4) Uani 1 1 d . . . . .
C63 C 0.59761(11) 1.00988(11) 0.61982(15) 0.0191(4) Uani 1 1 d . . . . .
H63 H 0.6383 1.0431 0.6217 0.023 Uiso 1 1 calc R U . . .
C64 C 0.60108(11) 0.93712(11) 0.58837(15) 0.0189(4) Uani 1 1 d . . . . .
C65 C 0.54284(12) 0.88681(11) 0.58793(15) 0.0197(4) Uani 1 1 d . . . . .
H65 H 0.5469 0.8371 0.5677 0.024 Uiso 1 1 calc R U . . .
C66 C 0.47917(12) 0.90974(10) 0.61713(16) 0.0184(4) Uani 1 1 d . . . . .
H66 H 0.4392 0.8760 0.6171 0.022 Uiso 1 1 calc R U . . .
C67 C 0.58324(15) 1.15485(13) 0.6879(2) 0.0362(6) Uani 1 1 d . . . . .
H67A H 0.6297 1.1356 0.7346 0.054 Uiso 1 1 calc R U . . .
H67B H 0.5694 1.2018 0.7139 0.054 Uiso 1 1 calc R U . . .
H67C H 0.5921 1.1627 0.6209 0.054 Uiso 1 1 calc R U . . .
C68 C 0.72193(13) 0.95868(14) 0.55440(18) 0.0298(5) Uani 1 1 d . . . . .
H68A H 0.7028 1.0016 0.5116 0.045 Uiso 1 1 calc R U . . .
H68B H 0.7598 0.9327 0.5277 0.045 Uiso 1 1 calc R U . . .
H68C H 0.7456 0.9751 0.6239 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1S F3S 1.5804(17) . ?
P1S F4S 1.5861(16) . ?
P1S F1S 1.5944(17) . ?
P1S F2S 1.5957(16) . ?
P1S F5S 1.6005(16) . ?
P1S F6S 1.6139(15) . ?
Ir1 C60 2.018(2) . ?
Ir1 C50 2.026(2) . ?
Ir1 C41 2.0517(19) . ?
Ir1 C21 2.055(2) . ?
Ir1 N1 2.0550(17) . ?
Ir1 N2 2.0651(17) . ?
Cl3S C1S 1.747(3) . ?
Cl2S C1S 1.764(3) . ?
Cl1S C1S 1.768(3) . ?
O1 C52 1.354(2) . ?
O1 C57 1.439(3) . ?
O2 C54 1.365(3) . ?
O2 C58 1.432(3) . ?
O3 C62 1.361(2) . ?
O3 C67 1.442(3) . ?
O4 C64 1.368(2) . ?
O4 C68 1.436(3) . ?
F1 C23 1.352(2) . ?
F2 C25 1.360(3) . ?
F3 C43 1.360(3) . ?
F4 C45 1.363(3) . ?
N3 C50 1.149(3) . ?
N3 C51 1.398(2) . ?
N4 C60 1.154(3) . ?
N4 C61 1.395(2) . ?
N1 C12 1.346(3) . ?
N1 C16 1.372(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.371(4) . ?
C14 C15 1.388(3) . ?
C15 C16 1.395(3) . ?
C16 C22 1.470(3) . ?
C21 C26 1.401(3) . ?
C21 C22 1.414(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.374(3) . ?
C25 C26 1.384(3) . ?
N2 C32 1.353(3) . ?
N2 C36 1.367(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.391(3) . ?
C34 C35 1.372(3) . ?
C35 C36 1.401(3) . ?
C36 C46 1.470(3) . ?
C41 C42 1.390(3) . ?
C41 C46 1.419(3) . ?
C42 C43 1.382(3) . ?
C43 C44 1.377(3) . ?
C44 C45 1.374(3) . ?
C45 C46 1.397(3) . ?
C51 C56 1.384(3) . ?
C51 C52 1.408(3) . ?
C52 C53 1.386(3) . ?
C53 C54 1.398(3) . ?
C54 C55 1.392(3) . ?
C55 C56 1.386(3) . ?
C61 C66 1.391(3) . ?
C61 C62 1.403(3) . ?
C62 C63 1.391(3) . ?
C63 C64 1.392(3) . ?
C64 C65 1.397(3) . ?
C65 C66 1.385(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
F3S P1S F4S 91.03(12) . . ?
F3S P1S F1S 90.95(12) . . ?
F4S P1S F1S 177.54(12) . . ?
F3S P1S F2S 177.92(10) . . ?
F4S P1S F2S 89.67(11) . . ?
F1S P1S F2S 88.30(11) . . ?
F3S P1S F5S 90.86(9) . . ?
F4S P1S F5S 90.22(9) . . ?
F1S P1S F5S 91.21(10) . . ?
F2S P1S F5S 91.10(9) . . ?
F3S P1S F6S 89.26(9) . . ?
F4S P1S F6S 88.96(9) . . ?
F1S P1S F6S 89.61(10) . . ?
F2S P1S F6S 88.80(9) . . ?
F5S P1S F6S 179.18(9) . . ?
C60 Ir1 C50 94.56(8) . . ?
C60 Ir1 C41 174.98(7) . . ?
C50 Ir1 C41 89.47(8) . . ?
C60 Ir1 C21 87.08(8) . . ?
C50 Ir1 C21 178.17(7) . . ?
C41 Ir1 C21 88.93(8) . . ?
C60 Ir1 N1 90.57(7) . . ?
C50 Ir1 N1 98.83(7) . . ?
C41 Ir1 N1 91.77(7) . . ?
C21 Ir1 N1 80.34(7) . . ?
C60 Ir1 N2 97.04(7) . . ?
C50 Ir1 N2 89.17(7) . . ?
C41 Ir1 N2 80.00(7) . . ?
C21 Ir1 N2 91.43(7) . . ?
N1 Ir1 N2 168.51(6) . . ?
C52 O1 C57 117.62(17) . . ?
C54 O2 C58 116.5(2) . . ?
C62 O3 C67 117.35(17) . . ?
C64 O4 C68 117.53(17) . . ?
C50 N3 C51 169.8(2) . . ?
C60 N4 C61 171.41(19) . . ?
Cl3S C1S Cl2S 110.46(15) . . ?
Cl3S C1S Cl1S 110.51(16) . . ?
Cl2S C1S Cl1S 110.25(15) . . ?
C12 N1 C16 119.99(17) . . ?
C12 N1 Ir1 124.13(14) . . ?
C16 N1 Ir1 115.83(13) . . ?
N1 C12 C13 122.3(2) . . ?
C14 C13 C12 118.8(2) . . ?
C13 C14 C15 119.7(2) . . ?
C14 C15 C16 120.0(2) . . ?
N1 C16 C15 119.09(19) . . ?
N1 C16 C22 114.13(17) . . ?
C15 C16 C22 126.73(19) . . ?
C26 C21 C22 118.97(18) . . ?
C26 C21 Ir1 127.77(15) . . ?
C22 C21 Ir1 113.22(14) . . ?
C23 C22 C21 118.07(19) . . ?
C23 C22 C16 125.78(19) . . ?
C21 C22 C16 116.02(18) . . ?
F1 C23 C24 116.82(19) . . ?
F1 C23 C22 119.3(2) . . ?
C24 C23 C22 123.8(2) . . ?
C25 C24 C23 116.3(2) . . ?
F2 C25 C24 117.94(19) . . ?
F2 C25 C26 118.6(2) . . ?
C24 C25 C26 123.5(2) . . ?
C25 C26 C21 119.32(19) . . ?
C32 N2 C36 119.44(17) . . ?
C32 N2 Ir1 123.95(13) . . ?
C36 N2 Ir1 116.37(13) . . ?
N2 C32 C33 122.2(2) . . ?
C32 C33 C34 118.7(2) . . ?
C35 C34 C33 119.5(2) . . ?
C34 C35 C36 120.2(2) . . ?
N2 C36 C35 119.83(19) . . ?
N2 C36 C46 113.61(17) . . ?
C35 C36 C46 126.53(19) . . ?
C42 C41 C46 119.42(18) . . ?
C42 C41 Ir1 127.08(15) . . ?
C46 C41 Ir1 113.49(14) . . ?
C43 C42 C41 119.3(2) . . ?
F3 C43 C44 118.0(2) . . ?
F3 C43 C42 118.6(2) . . ?
C44 C43 C42 123.4(2) . . ?
C45 C44 C43 116.5(2) . . ?
F4 C45 C44 116.45(19) . . ?
F4 C45 C46 120.0(2) . . ?
C44 C45 C46 123.6(2) . . ?
C45 C46 C41 117.78(19) . . ?
C45 C46 C36 126.06(19) . . ?
C41 C46 C36 116.16(17) . . ?
N3 C50 Ir1 172.06(17) . . ?
C56 C51 N3 120.13(18) . . ?
C56 C51 C52 121.03(18) . . ?
N3 C51 C52 118.65(18) . . ?
O1 C52 C53 125.88(19) . . ?
O1 C52 C51 115.14(17) . . ?
C53 C52 C51 118.94(19) . . ?
C52 C53 C54 119.3(2) . . ?
O2 C54 C55 123.8(2) . . ?
O2 C54 C53 114.6(2) . . ?
C55 C54 C53 121.6(2) . . ?
C56 C55 C54 118.8(2) . . ?
C51 C56 C55 120.1(2) . . ?
N4 C60 Ir1 174.64(17) . . ?
C66 C61 N4 121.32(18) . . ?
C66 C61 C62 121.00(18) . . ?
N4 C61 C62 117.66(17) . . ?
O3 C62 C63 124.75(18) . . ?
O3 C62 C61 115.45(17) . . ?
C63 C62 C61 119.80(18) . . ?
C62 C63 C64 118.70(18) . . ?
O4 C64 C63 123.44(18) . . ?
O4 C64 C65 115.05(18) . . ?
C63 C64 C65 121.50(18) . . ?
C66 C65 C64 119.68(18) . . ?
C65 C66 C61 119.29(18) . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1525780'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H44 F10 Ir N6 O7 P'
_chemical_formula_weight         1230.06

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'
Ir Ir -1.4442 7.9887 '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'

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

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

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

_cell_length_a                   13.775(4)
_cell_length_b                   27.323(7)
_cell_length_c                   12.973(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.656(4)
_cell_angle_gamma                90
_cell_volume                     4839(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5486
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      23.42

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.889
_shelx_estimated_absorpt_T_min   0.384
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5916
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25296
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9157
_reflns_number_gt                6668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+9.2080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9157
_refine_ls_number_parameters     682
_refine_ls_number_restraints     305
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.63814(2) 0.39975(2) 0.27240(2) 0.03904(10) Uani 1 1 d . . . . .
N1 N 0.5444(4) 0.40544(19) 0.1341(4) 0.0434(13) Uani 1 1 d . . . . .
N2 N 0.7289(4) 0.4044(2) 0.4102(4) 0.0454(13) Uani 1 1 d . . . . .
F4 F 0.8248(3) 0.51944(17) 0.0248(3) 0.0721(12) Uani 1 1 d . . . . .
O4 O 0.9351(4) 0.16638(19) -0.1048(4) 0.0641(14) Uani 1 1 d . . . . .
N6 N 0.9713(4) 0.1788(2) -0.0168(5) 0.0525(15) Uani 1 1 d . . . . .
O3 O 1.0470(4) 0.1619(2) 0.0290(4) 0.0734(16) Uani 1 1 d . . . . .
N4 N 0.7688(3) 0.3164(2) 0.1902(4) 0.0402(12) Uani 1 1 d . . . . .
F3 F 0.9657(3) 0.50039(19) 0.3680(3) 0.0855(15) Uani 1 1 d . . . . .
N3 N 0.4731(4) 0.33517(19) 0.3524(4) 0.0420(12) Uani 1 1 d . . . . .
N5 N 0.188(3) 0.2228(12) 0.503(3) 0.075(8) Uani 0.28(3) 1 d D U P A 1
O1 O 0.101(3) 0.2299(13) 0.470(5) 0.094(10) Uani 0.28(3) 1 d D U P A 1
O2 O 0.221(3) 0.1925(13) 0.568(3) 0.115(11) Uani 0.28(3) 1 d D U P A 1
N5A N 0.1550(9) 0.2258(5) 0.4564(14) 0.067(4) Uani 0.72(3) 1 d D U P A 2
O1A O 0.0743(8) 0.2342(5) 0.4074(16) 0.081(4) Uani 0.72(3) 1 d D U P A 2
O2A O 0.1700(15) 0.1951(5) 0.5258(15) 0.110(5) Uani 0.72(3) 1 d D U P A 2
P1S P 0.40190(13) 0.71167(7) 0.24811(14) 0.0509(5) Uani 1 1 d . . . . .
F6S F 0.3836(3) 0.6670(2) 0.1709(4) 0.0969(17) Uani 1 1 d . . . . .
F5S F 0.5155(3) 0.7104(2) 0.2408(4) 0.111(2) Uani 1 1 d . . . . .
F4S F 0.2875(3) 0.71390(16) 0.2517(4) 0.0754(13) Uani 1 1 d . . . . .
F3S F 0.4191(3) 0.75713(15) 0.3258(4) 0.0764(13) Uani 1 1 d . . . . .
F2S F 0.3845(4) 0.7499(2) 0.1544(4) 0.1019(19) Uani 1 1 d . . . . .
F1S F 0.4174(4) 0.67601(17) 0.3447(4) 0.0928(16) Uani 1 1 d . . . . .
F2 F 0.5477(3) 0.56768(15) 0.4683(3) 0.0718(13) Uani 1 1 d . . . . .
F1 F 0.3884(3) 0.54015(18) 0.1334(4) 0.0855(15) Uani 1 1 d . . . . .
O1S O -0.1930(6) 0.8278(3) 0.7375(6) 0.126(3) Uani 1 1 d D U . . .
C1S C -0.2557(7) 0.8158(3) 0.8080(8) 0.089(3) Uani 1 1 d D U . . .
H1S1 H -0.2201 0.7962 0.8653 0.107 Uiso 1 1 calc R U . . .
H1S2 H -0.3103 0.7956 0.7734 0.107 Uiso 1 1 calc R U . . .
C2S C -0.2950(7) 0.8604(3) 0.8505(8) 0.097(3) Uani 1 1 d D U . . .
H2S1 H -0.3645 0.8652 0.8213 0.116 Uiso 1 1 calc R U . . .
H2S2 H -0.2904 0.8584 0.9272 0.116 Uiso 1 1 calc R U . . .
C3S C -0.2345(7) 0.9004(3) 0.8196(7) 0.086(3) Uani 1 1 d D U . . .
H3S1 H -0.1912 0.9134 0.8805 0.103 Uiso 1 1 calc R U . . .
H3S2 H -0.2760 0.9274 0.7874 0.103 Uiso 1 1 calc R U . . .
C4S C -0.1749(7) 0.8781(3) 0.7420(7) 0.079(2) Uani 1 1 d D U . . .
H4S1 H -0.1936 0.8929 0.6726 0.095 Uiso 1 1 calc R U . . .
H4S2 H -0.1044 0.8842 0.7637 0.095 Uiso 1 1 calc R U . . .
O3S O 0.9263(5) 0.4112(3) -0.1595(5) 0.107(2) Uani 1 1 d D U . B 1
C9S C 0.9753(10) 0.3724(5) -0.1017(11) 0.179(4) Uani 1 1 d D U . B 1
H9S1 H 1.0473 0.3763 -0.0958 0.215 Uiso 1 1 calc R U . B 1
H9S2 H 0.9565 0.3403 -0.1334 0.215 Uiso 1 1 calc R U . B 1
C10S C 0.9396(10) 0.3782(7) 0.0014(8) 0.196(6) Uani 1 1 d D U . B 1
H10A H 0.9577 0.4099 0.0355 0.235 Uiso 1 1 calc R U . B 1
H10B H 0.9581 0.3506 0.0496 0.235 Uiso 1 1 calc R U . B 1
O2S O 0.2729(7) 0.4251(4) 0.2317(6) 0.155(3) Uani 1 1 d D U . C 1
C5S C 0.1732(10) 0.4188(6) 0.1910(10) 0.165(6) Uani 1 1 d D U . C 1
H5S1 H 0.1657 0.3898 0.1450 0.198 Uiso 1 1 calc R U . C 1
H5S2 H 0.1495 0.4479 0.1495 0.198 Uiso 1 1 calc R U . C 1
C6S C 0.1159(9) 0.4124(7) 0.2763(12) 0.177(6) Uani 1 1 d D U . C 1
H6S1 H 0.1014 0.3774 0.2864 0.213 Uiso 1 1 calc R U . C 1
H6S2 H 0.0535 0.4307 0.2635 0.213 Uiso 1 1 calc R U . C 1
C7S C 0.1806(10) 0.4326(6) 0.3688(10) 0.161(5) Uani 1 1 d D U . C 1
H7S1 H 0.1488 0.4607 0.3990 0.193 Uiso 1 1 calc R U . C 1
H7S2 H 0.1954 0.4071 0.4230 0.193 Uiso 1 1 calc R U . C 1
C8S C 0.2713(10) 0.4484(6) 0.3275(10) 0.165(6) Uani 1 1 d D U . C 1
H8S1 H 0.2714 0.4843 0.3185 0.198 Uiso 1 1 calc R U . C 1
H8S2 H 0.3298 0.4390 0.3765 0.198 Uiso 1 1 calc R U . C 1
C12 C 0.4840(4) 0.4449(3) 0.1229(5) 0.0498(17) Uani 1 1 d . . . . .
C11S C 0.8317(9) 0.3760(5) -0.0507(11) 0.155(5) Uani 1 1 d D U . B 1
H11A H 0.8162 0.3458 -0.0916 0.186 Uiso 1 1 calc R U . B 1
H11B H 0.7840 0.3810 -0.0009 0.186 Uiso 1 1 calc R U . B 1
C13 C 0.4150(5) 0.4491(3) 0.0348(6) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.3717 0.4764 0.0276 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4089(6) 0.4143(3) -0.0418(7) 0.075(2) Uani 1 1 d . . . . .
H14 H 0.3634 0.4177 -0.1031 0.090 Uiso 1 1 calc R U . . .
C15 C 0.4699(5) 0.3739(3) -0.0284(6) 0.0580(19) Uani 1 1 d . . . . .
H15 H 0.4650 0.3486 -0.0791 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5366(5) 0.3710(3) 0.0577(5) 0.0493(17) Uani 1 1 d . . . . .
H16 H 0.5799 0.3438 0.0652 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5648(4) 0.4637(2) 0.2981(5) 0.0436(15) Uani 1 1 d . . . . .
C22 C 0.4982(4) 0.4787(3) 0.2111(5) 0.0501(17) Uani 1 1 d . . . . .
C23 C 0.4513(5) 0.5239(3) 0.2168(7) 0.063(2) Uani 1 1 d . . . . .
C24 C 0.4665(5) 0.5546(3) 0.3003(7) 0.062(2) Uani 1 1 d . . . . .
H24 H 0.4345 0.5853 0.3009 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5307(6) 0.5385(3) 0.3835(6) 0.058(2) Uani 1 1 d . . . . .
C26 C 0.5802(5) 0.4939(2) 0.3849(5) 0.0486(16) Uani 1 1 d . . . . .
H26 H 0.6238 0.4843 0.4445 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7138(5) 0.3810(3) 0.4992(5) 0.0551(18) Uani 1 1 d . . . . .
H32 H 0.6581 0.3604 0.4981 0.066 Uiso 1 1 calc R U . . .
C33 C 0.7750(5) 0.3859(3) 0.5888(5) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.7611 0.3696 0.6498 0.073 Uiso 1 1 calc R U . . .
C34 C 0.8576(6) 0.4146(3) 0.5923(6) 0.068(2) Uani 1 1 d . . . . .
H34 H 0.9009 0.4182 0.6552 0.082 Uiso 1 1 calc R U . . .
C35 C 0.8762(5) 0.4381(3) 0.5024(5) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.9335 0.4574 0.5027 0.075 Uiso 1 1 calc R U . . .
C36 C 0.8109(5) 0.4333(3) 0.4118(5) 0.0527(18) Uani 1 1 d . . . . .
C41 C 0.7436(4) 0.4456(2) 0.2294(5) 0.0432(15) Uani 1 1 d . . . . .
C42 C 0.8201(5) 0.4559(2) 0.3121(5) 0.0482(17) Uani 1 1 d . . . . .
C43 C 0.8929(5) 0.4885(3) 0.2916(6) 0.0564(19) Uani 1 1 d . . . . .
C44 C 0.8988(5) 0.5091(3) 0.1967(6) 0.065(2) Uani 1 1 d . . . . .
H44 H 0.9516 0.5298 0.1847 0.078 Uiso 1 1 calc R U . . .
C45 C 0.8230(5) 0.4980(3) 0.1190(6) 0.0569(19) Uani 1 1 d . . . . .
C46 C 0.7467(4) 0.4669(2) 0.1325(5) 0.0473(16) Uani 1 1 d . . . . .
H46 H 0.6970 0.4601 0.0763 0.057 Uiso 1 1 calc R U . . .
C50 C 0.5348(5) 0.3578(2) 0.3242(5) 0.0410(15) Uani 1 1 d . . . . .
C51 C 0.3975(4) 0.3068(2) 0.3825(5) 0.0446(15) Uani 1 1 d . . . . .
C52 C 0.4162(6) 0.2750(3) 0.4641(6) 0.061(2) Uani 1 1 d . . . . .
H52 H 0.4805 0.2719 0.5006 0.074 Uiso 1 1 calc R U . . .
C53 C 0.3396(7) 0.2475(3) 0.4926(7) 0.080(3) Uani 1 1 d . . . . .
H53 H 0.3497 0.2250 0.5490 0.095 Uiso 1 1 calc R U . . .
C54 C 0.2463(6) 0.2538(3) 0.4352(7) 0.067(2) Uani 1 1 d D U . . .
C55 C 0.2281(5) 0.2844(3) 0.3545(7) 0.067(2) Uani 1 1 d . . . . .
H55 H 0.1642 0.2873 0.3173 0.080 Uiso 1 1 calc R U . . .
C56 C 0.3051(5) 0.3116(3) 0.3268(6) 0.0571(19) Uani 1 1 d . . . . .
H56 H 0.2946 0.3336 0.2697 0.068 Uiso 1 1 calc R U . . .
C60 C 0.7182(4) 0.3439(2) 0.2255(4) 0.0386(14) Uani 1 1 d . . . . .
C61 C 0.8213(4) 0.2824(2) 0.1390(5) 0.0382(14) Uani 1 1 d . . . . .
C62 C 0.7817(5) 0.2676(3) 0.0400(5) 0.0545(19) Uani 1 1 d . . . . .
H62 H 0.7208 0.2804 0.0084 0.065 Uiso 1 1 calc R U . . .
C63 C 0.8314(5) 0.2343(3) -0.0113(5) 0.0518(17) Uani 1 1 d . . . . .
H63 H 0.8064 0.2241 -0.0798 0.062 Uiso 1 1 calc R U . . .
C64 C 0.9192(4) 0.2157(2) 0.0383(5) 0.0426(15) Uani 1 1 d . . . . .
C65 C 0.9587(4) 0.2297(2) 0.1372(5) 0.0440(15) Uani 1 1 d . . . . .
H65 H 1.0189 0.2162 0.1692 0.053 Uiso 1 1 calc R U . . .
C66 C 0.9091(4) 0.2637(2) 0.1885(5) 0.0418(15) Uani 1 1 d . . . . .
H66 H 0.9344 0.2742 0.2566 0.050 Uiso 1 1 calc R U . . .
C12S C 0.8425(10) 0.4198(5) -0.1171(12) 0.179(4) Uani 1 1 d D U . B 1
H12A H 0.7857 0.4231 -0.1721 0.215 Uiso 1 1 calc R U . B 1
H12B H 0.8485 0.4501 -0.0748 0.215 Uiso 1 1 calc R U . B 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C50 2.012(6) . ?
Ir1 C60 2.023(7) . ?
Ir1 N2 2.045(5) . ?
Ir1 C41 2.051(6) . ?
Ir1 C21 2.067(6) . ?
Ir1 N1 2.071(5) . ?
N1 C12 1.359(8) . ?
N1 C16 1.360(8) . ?
N2 C32 1.360(9) . ?
N2 C36 1.375(8) . ?
F4 C45 1.358(8) . ?
O4 N6 1.230(7) . ?
N6 O3 1.220(7) . ?
N6 C64 1.477(8) . ?
N4 C60 1.160(7) . ?
N4 C61 1.398(8) . ?
F3 C43 1.352(7) . ?
N3 C50 1.149(7) . ?
N3 C51 1.397(8) . ?
N5 O2 1.227(16) . ?
N5 O1 1.234(16) . ?
N5 C54 1.523(18) . ?
N5A O1A 1.226(11) . ?
N5A O2A 1.228(11) . ?
N5A C54 1.528(12) . ?
P1S F6S 1.578(5) . ?
P1S F1S 1.579(5) . ?
P1S F5S 1.580(5) . ?
P1S F4S 1.583(4) . ?
P1S F2S 1.596(5) . ?
P1S F3S 1.598(5) . ?
F2 C25 1.354(8) . ?
F1 C23 1.368(9) . ?
O1S C1S 1.379(8) . ?
O1S C4S 1.397(9) . ?
C1S C2S 1.471(9) . ?
C2S C3S 1.463(9) . ?
C3S C4S 1.510(9) . ?
O3S C12S 1.364(10) . ?
O3S C9S 1.414(10) . ?
C9S C10S 1.494(12) . ?
C10S C11S 1.550(12) . ?
O2S C8S 1.399(11) . ?
O2S C5S 1.415(11) . ?
C5S C6S 1.453(12) . ?
C6S C7S 1.501(12) . ?
C7S C8S 1.488(12) . ?
C12 C13 1.391(10) . ?
C12 C22 1.463(9) . ?
C11S C12S 1.494(11) . ?
C13 C14 1.370(10) . ?
C14 C15 1.383(11) . ?
C15 C16 1.351(9) . ?
C21 C26 1.389(9) . ?
C21 C22 1.417(9) . ?
C22 C23 1.398(10) . ?
C23 C24 1.364(10) . ?
C24 C25 1.373(11) . ?
C25 C26 1.395(10) . ?
C32 C33 1.349(10) . ?
C33 C34 1.377(11) . ?
C34 C35 1.384(10) . ?
C35 C36 1.388(9) . ?
C36 C42 1.455(9) . ?
C41 C46 1.390(9) . ?
C41 C42 1.427(9) . ?
C42 C43 1.394(9) . ?
C43 C44 1.366(10) . ?
C44 C45 1.385(10) . ?
C45 C46 1.381(9) . ?
C51 C52 1.367(9) . ?
C51 C56 1.384(9) . ?
C52 C53 1.386(11) . ?
C53 C54 1.408(12) . ?
C54 C55 1.336(11) . ?
C55 C56 1.381(9) . ?
C61 C62 1.387(8) . ?
C61 C66 1.389(8) . ?
C62 C63 1.363(9) . ?
C63 C64 1.389(8) . ?
C64 C65 1.380(9) . ?
C65 C66 1.377(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
C50 Ir1 C60 96.3(2) . . ?
C50 Ir1 N2 96.9(2) . . ?
C60 Ir1 N2 90.9(2) . . ?
C50 Ir1 C41 175.7(2) . . ?
C60 Ir1 C41 86.8(2) . . ?
N2 Ir1 C41 80.0(2) . . ?
C50 Ir1 C21 92.5(2) . . ?
C60 Ir1 C21 169.6(2) . . ?
N2 Ir1 C21 93.5(2) . . ?
C41 Ir1 C21 84.7(2) . . ?
C50 Ir1 N1 86.8(2) . . ?
C60 Ir1 N1 95.6(2) . . ?
N2 Ir1 N1 172.1(2) . . ?
C41 Ir1 N1 95.8(2) . . ?
C21 Ir1 N1 79.3(2) . . ?
C12 N1 C16 118.9(6) . . ?
C12 N1 Ir1 117.1(4) . . ?
C16 N1 Ir1 124.0(5) . . ?
C32 N2 C36 118.4(6) . . ?
C32 N2 Ir1 124.6(4) . . ?
C36 N2 Ir1 117.1(4) . . ?
O3 N6 O4 124.2(6) . . ?
O3 N6 C64 117.5(6) . . ?
O4 N6 C64 118.3(5) . . ?
C60 N4 C61 173.7(6) . . ?
C50 N3 C51 177.6(6) . . ?
O2 N5 O1 127(2) . . ?
O2 N5 C54 127(3) . . ?
O1 N5 C54 106(2) . . ?
O1A N5A O2A 124.1(11) . . ?
O1A N5A C54 121.6(10) . . ?
O2A N5A C54 114.3(10) . . ?
F6S P1S F1S 91.1(3) . . ?
F6S P1S F5S 91.2(3) . . ?
F1S P1S F5S 90.2(3) . . ?
F6S P1S F4S 88.5(3) . . ?
F1S P1S F4S 91.7(3) . . ?
F5S P1S F4S 178.0(3) . . ?
F6S P1S F2S 91.6(3) . . ?
F1S P1S F2S 177.0(3) . . ?
F5S P1S F2S 91.0(3) . . ?
F4S P1S F2S 87.0(3) . . ?
F6S P1S F3S 179.3(3) . . ?
F1S P1S F3S 89.2(3) . . ?
F5S P1S F3S 89.4(3) . . ?
F4S P1S F3S 90.9(2) . . ?
F2S P1S F3S 88.0(3) . . ?
C1S O1S C4S 109.3(6) . . ?
O1S C1S C2S 110.2(7) . . ?
C3S C2S C1S 105.4(6) . . ?
C2S C3S C4S 105.1(6) . . ?
O1S C4S C3S 108.4(6) . . ?
C12S O3S C9S 106.7(7) . . ?
O3S C9S C10S 101.9(9) . . ?
C9S C10S C11S 90.9(9) . . ?
C8S O2S C5S 104.9(11) . . ?
O2S C5S C6S 109.2(10) . . ?
C5S C6S C7S 103.9(10) . . ?
C8S C7S C6S 104.8(9) . . ?
O2S C8S C7S 107.6(9) . . ?
N1 C12 C13 119.7(6) . . ?
N1 C12 C22 113.6(6) . . ?
C13 C12 C22 126.6(7) . . ?
C12S C11S C10S 93.3(10) . . ?
C14 C13 C12 120.5(7) . . ?
C13 C14 C15 119.1(7) . . ?
C16 C15 C14 119.0(7) . . ?
C15 C16 N1 122.8(7) . . ?
C26 C21 C22 119.1(6) . . ?
C26 C21 Ir1 127.4(5) . . ?
C22 C21 Ir1 113.2(4) . . ?
C23 C22 C21 117.9(6) . . ?
C23 C22 C12 125.7(7) . . ?
C21 C22 C12 116.4(6) . . ?
C24 C23 F1 116.2(7) . . ?
C24 C23 C22 124.2(8) . . ?
F1 C23 C22 119.6(7) . . ?
C23 C24 C25 116.2(7) . . ?
F2 C25 C24 118.3(7) . . ?
F2 C25 C26 118.2(7) . . ?
C24 C25 C26 123.5(7) . . ?
C21 C26 C25 119.1(7) . . ?
C33 C32 N2 122.4(7) . . ?
C32 C33 C34 120.2(7) . . ?
C33 C34 C35 118.8(7) . . ?
C34 C35 C36 119.8(7) . . ?
N2 C36 C35 120.4(6) . . ?
N2 C36 C42 113.5(6) . . ?
C35 C36 C42 126.1(6) . . ?
C46 C41 C42 119.2(6) . . ?
C46 C41 Ir1 127.5(5) . . ?
C42 C41 Ir1 113.2(5) . . ?
C43 C42 C41 117.4(6) . . ?
C43 C42 C36 126.2(6) . . ?
C41 C42 C36 116.2(6) . . ?
F3 C43 C44 115.7(6) . . ?
F3 C43 C42 119.8(6) . . ?
C44 C43 C42 124.5(6) . . ?
C43 C44 C45 115.8(6) . . ?
F4 C45 C46 119.1(6) . . ?
F4 C45 C44 117.2(6) . . ?
C46 C45 C44 123.7(7) . . ?
C45 C46 C41 119.2(6) . . ?
N3 C50 Ir1 177.4(6) . . ?
C52 C51 C56 122.1(6) . . ?
C52 C51 N3 119.9(6) . . ?
C56 C51 N3 118.0(6) . . ?
C51 C52 C53 118.6(7) . . ?
C52 C53 C54 117.8(7) . . ?
C55 C54 C53 123.6(7) . . ?
C55 C54 N5 137.9(19) . . ?
C53 C54 N5 98.0(18) . . ?
C55 C54 N5A 112.4(10) . . ?
C53 C54 N5A 124.0(10) . . ?
C54 C55 C56 118.1(7) . . ?
C55 C56 C51 119.8(7) . . ?
N4 C60 Ir1 171.0(5) . . ?
C62 C61 C66 122.0(6) . . ?
C62 C61 N4 118.1(5) . . ?
C66 C61 N4 119.8(5) . . ?
C63 C62 C61 119.1(6) . . ?
C62 C63 C64 118.7(6) . . ?
C65 C64 C63 122.7(6) . . ?
C65 C64 N6 118.9(5) . . ?
C63 C64 N6 118.4(6) . . ?
C66 C65 C64 118.5(6) . . ?
C65 C66 C61 118.8(6) . . ?
O3S C12S C11S 104.3(9) . . ?

_refine_diff_density_max         1.197
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1525782'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45.50 H23.50 Cl4.50 F18 Ir N4 P S2'
_chemical_formula_weight         1415.00

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   11.9997(9)
_cell_length_b                   17.0768(14)
_cell_length_c                   49.214(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.2283(10)
_cell_angle_gamma                90
_cell_volume                     10057.4(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.46

_exptl_crystal_description       Needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_F_000             5496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.116
_shelx_estimated_absorpt_T_min   0.369
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5847
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60869
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_theta_min         1.263
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22900
_reflns_number_gt                20730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+120.5296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22900
_refine_ls_number_parameters     1397
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      15.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.19014(2) 0.25443(2) 0.42443(2) 0.01426(7) Uani 1 1 d . . . . .
Ir2 Ir 0.67518(2) 0.30194(2) 0.29608(2) 0.01700(7) Uani 1 1 d . . . . .
S1 S 1.55960(14) 0.27462(11) 0.44586(4) 0.0271(4) Uani 1 1 d . . . . .
S2A S 1.01843(14) 0.33189(12) 0.26621(4) 0.0286(4) Uani 1 1 d . . . . .
S2 S 0.96821(15) 0.16583(11) 0.35359(3) 0.0272(4) Uani 1 1 d . . . . .
S1A S 0.51591(15) 0.18688(12) 0.36562(4) 0.0286(4) Uani 1 1 d . . . . .
P2S P 1.1643(2) 0.69568(15) 0.50853(5) 0.0437(5) Uani 1 1 d . . . . .
Cl6S Cl 0.4600(2) 0.27324(16) 0.51501(6) 0.0599(7) Uani 1 1 d . U . . .
P1S P 0.3260(2) 0.41087(16) 0.23911(5) 0.0478(6) Uani 1 1 d . . . . .
Cl5S Cl 0.5762(3) 0.1771(2) 0.55594(7) 0.0741(8) Uani 1 1 d . U . . .
Cl4S Cl 0.5059(3) 0.11264(19) 0.50355(8) 0.0840(9) Uani 1 1 d . U . . .
Cl3S Cl 0.3795(4) 0.5596(3) 0.38010(11) 0.1168(14) Uani 1 1 d . U . . .
N1 N 1.3459(4) 0.2917(3) 0.44057(10) 0.0174(10) Uani 1 1 d . . . . .
N4A N 0.5889(5) 0.4015(4) 0.29972(13) 0.0344(15) Uani 1 1 d . . . . .
N1A N 0.5639(5) 0.2456(3) 0.31981(11) 0.0195(11) Uani 1 1 d . . . . .
N2A N 0.8136(4) 0.3450(3) 0.27834(11) 0.0207(11) Uani 1 1 d . . . . .
N2 N 1.0569(4) 0.2080(3) 0.40050(11) 0.0179(10) Uani 1 1 d . . . . .
N3 N 1.1483(5) 0.1836(3) 0.48209(11) 0.0206(11) Uani 1 1 d . . . . .
Cl2S Cl 0.5890(4) 0.4784(3) 0.38203(13) 0.1248(16) Uani 1 1 d . U . . .
C5 C 1.1583(5) 0.2102(4) 0.46083(13) 0.0170(12) Uani 1 1 d . . . . .
C6 C 1.1061(5) 0.3533(4) 0.42908(12) 0.0178(12) Uani 1 1 d . . . . .
C11 C 1.2846(5) 0.1550(4) 0.41867(12) 0.0185(12) Uani 1 1 d . . . . .
C12 C 1.3973(5) 0.1626(4) 0.42791(13) 0.0195(12) Uani 1 1 d . . . . .
C13 C 1.4737(6) 0.1004(4) 0.42738(15) 0.0281(15) Uani 1 1 d . . . . .
H13 H 1.5495 0.1073 0.4340 0.034 Uiso 1 1 calc R U . . .
C14 C 1.4368(6) 0.0294(4) 0.41717(16) 0.0314(16) Uani 1 1 d . . . . .
H14 H 1.4871 -0.0135 0.4169 0.038 Uiso 1 1 calc R U . . .
C15 C 1.3249(6) 0.0202(4) 0.40714(16) 0.0295(16) Uani 1 1 d . . . . .
H15 H 1.2999 -0.0288 0.3998 0.035 Uiso 1 1 calc R U . . .
C16 C 1.2508(6) 0.0823(4) 0.40784(14) 0.0222(13) Uani 1 1 d . . . . .
H16 H 1.1755 0.0753 0.4008 0.027 Uiso 1 1 calc R U . . .
C17 C 1.4260(5) 0.2396(4) 0.43812(13) 0.0194(12) Uani 1 1 d . . . . .
C22 C 1.3874(5) 0.3645(4) 0.44948(13) 0.0213(13) Uani 1 1 d . . . . .
C23 C 1.5049(6) 0.3660(4) 0.45281(14) 0.0238(14) Uani 1 1 d . . . . .
C24 C 1.5621(6) 0.4344(4) 0.46145(15) 0.0278(15) Uani 1 1 d . . . . .
H24 H 1.6413 0.4351 0.4639 0.033 Uiso 1 1 calc R U . . .
C25 C 1.5012(6) 0.4998(5) 0.46626(16) 0.0310(16) Uani 1 1 d . . . . .
H25 H 1.5389 0.5471 0.4713 0.037 Uiso 1 1 calc R U . . .
C26 C 1.3842(6) 0.4985(5) 0.46393(16) 0.0311(16) Uani 1 1 d . . . . .
H26 H 1.3436 0.5443 0.4680 0.037 Uiso 1 1 calc R U . . .
C27 C 1.3271(6) 0.4307(4) 0.45571(14) 0.0253(14) Uani 1 1 d . . . . .
H27 H 1.2478 0.4297 0.4544 0.030 Uiso 1 1 calc R U . . .
C31 C 1.2290(5) 0.2916(4) 0.38606(13) 0.0188(12) Uani 1 1 d . . . . .
C32 C 1.1558(6) 0.2632(4) 0.36495(13) 0.0214(13) Uani 1 1 d . . . . .
C33 C 1.1665(7) 0.2824(4) 0.33756(14) 0.0294(15) Uani 1 1 d . . . . .
H33 H 1.1152 0.2622 0.3237 0.035 Uiso 1 1 calc R U . . .
C34 C 1.2524(7) 0.3309(5) 0.33098(16) 0.0352(18) Uani 1 1 d . . . . .
H34 H 1.2604 0.3449 0.3125 0.042 Uiso 1 1 calc R U . . .
C35 C 1.3273(7) 0.3592(4) 0.35173(15) 0.0303(16) Uani 1 1 d . . . . .
H35 H 1.3875 0.3917 0.3472 0.036 Uiso 1 1 calc R U . . .
C36 C 1.3155(6) 0.3407(4) 0.37894(14) 0.0256(14) Uani 1 1 d . . . . .
H36 H 1.3665 0.3615 0.3927 0.031 Uiso 1 1 calc R U . . .
C37 C 1.0671(5) 0.2152(4) 0.37401(13) 0.0202(13) Uani 1 1 d . . . . .
C42 C 0.9626(5) 0.1642(4) 0.40613(13) 0.0181(12) Uani 1 1 d . . . . .
C43 C 0.9199(6) 0.1522(4) 0.43124(14) 0.0255(14) Uani 1 1 d . . . . .
H43 H 0.9562 0.1731 0.4475 0.031 Uiso 1 1 calc R U . . .
C44 C 0.8225(6) 0.1086(5) 0.43191(18) 0.0331(17) Uani 1 1 d . . . . .
H44 H 0.7915 0.1006 0.4489 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7688(6) 0.0764(5) 0.40850(18) 0.0336(17) Uani 1 1 d . . . . .
H45 H 0.7043 0.0448 0.4098 0.040 Uiso 1 1 calc R U . . .
C46 C 0.8089(6) 0.0903(4) 0.38355(17) 0.0312(16) Uani 1 1 d . . . . .
H46 H 0.7716 0.0698 0.3674 0.037 Uiso 1 1 calc R U . . .
C47 C 0.9050(6) 0.1347(4) 0.38236(15) 0.0252(14) Uani 1 1 d . . . . .
C51 C 1.1201(6) 0.1547(4) 0.50703(13) 0.0213(13) Uani 1 1 d . . . . .
C52 C 1.0176(6) 0.1179(4) 0.50875(14) 0.0249(14) Uani 1 1 d . . . . .
H52 H 0.9674 0.1117 0.4930 0.030 Uiso 1 1 calc R U . . .
C53 C 0.9902(7) 0.0907(4) 0.53396(17) 0.0317(17) Uani 1 1 d . . . . .
C54 C 1.0627(7) 0.1002(5) 0.55711(16) 0.0364(19) Uani 1 1 d . . . . .
H54 H 1.0429 0.0817 0.5743 0.044 Uiso 1 1 calc R U . . .
C55 C 1.1639(7) 0.1369(5) 0.55466(15) 0.0333(17) Uani 1 1 d . . . . .
C56 C 1.1958(6) 0.1639(4) 0.52988(14) 0.0268(15) Uani 1 1 d . . . . .
H56 H 1.2665 0.1878 0.5284 0.032 Uiso 1 1 calc R U . . .
C57 C 0.8755(9) 0.0536(6) 0.5346(2) 0.0525(16) Uani 1 1 d D U . . .
C58 C 1.2404(12) 0.1496(8) 0.5793(2) 0.0695(19) Uani 1 1 d . U . . .
C61 C 1.0266(6) 0.4891(4) 0.43518(15) 0.0234(14) Uani 1 1 d . . . . .
C62 C 1.0881(6) 0.5486(4) 0.42411(17) 0.0305(16) Uani 1 1 d . . . . .
H62 H 1.1486 0.5367 0.4134 0.037 Uiso 1 1 calc R U . . .
C63 C 1.0598(7) 0.6248(5) 0.4290(2) 0.044(2) Uani 1 1 d . . . . .
C64 C 0.9720(7) 0.6421(5) 0.4443(2) 0.052(3) Uani 1 1 d . . . . .
H64 H 0.9524 0.6951 0.4474 0.062 Uiso 1 1 calc R U . . .
C65 C 0.9123(7) 0.5822(5) 0.4553(2) 0.043(2) Uani 1 1 d . . . . .
C66 C 0.9377(6) 0.5042(4) 0.45084(17) 0.0297(16) Uani 1 1 d . . . . .
H66 H 0.8960 0.4630 0.4582 0.036 Uiso 1 1 calc R U . . .
C67 C 1.1300(11) 0.6882(6) 0.4167(3) 0.0621(17) Uani 1 1 d . U . . .
C68 C 0.8186(9) 0.6000(7) 0.4728(3) 0.078(2) Uani 1 1 d . U . . .
N4 N 1.0582(5) 0.4118(3) 0.43091(12) 0.0214(11) Uani 1 1 d . . . . .
Cl1S Cl 0.5810(6) 0.6434(4) 0.38681(19) 0.179(3) Uani 1 1 d . U . . .
C5A C 0.6120(5) 0.2784(4) 0.25789(13) 0.0199(12) Uani 1 1 d . . . . .
C6A C 0.5412(5) 0.4581(4) 0.30421(14) 0.0200(13) Uani 1 1 d . . . . .
C11A C 0.7503(6) 0.3231(4) 0.33465(13) 0.0205(13) Uani 1 1 d . . . . .
C12A C 0.8451(6) 0.3678(4) 0.34200(14) 0.0266(14) Uani 1 1 d . . . . .
H12A H 0.8834 0.3934 0.3283 0.032 Uiso 1 1 calc R U . . .
C13A C 0.8842(6) 0.3754(4) 0.36932(15) 0.0289(15) Uani 1 1 d . . . . .
H13A H 0.9485 0.4064 0.3741 0.035 Uiso 1 1 calc R U . . .
C14A C 0.8299(6) 0.3378(4) 0.38961(14) 0.0289(15) Uani 1 1 d . . . . .
H14A H 0.8571 0.3432 0.4081 0.035 Uiso 1 1 calc R U . . .
C15A C 0.7363(6) 0.2926(4) 0.38293(14) 0.0274(15) Uani 1 1 d . . . . .
H15A H 0.6992 0.2662 0.3967 0.033 Uiso 1 1 calc R U . . .
C16A C 0.6975(5) 0.2865(4) 0.35565(13) 0.0207(13) Uani 1 1 d . . . . .
C17A C 0.5985(6) 0.2430(4) 0.34608(14) 0.0231(14) Uani 1 1 d . . . . .
C22A C 0.4663(6) 0.2036(4) 0.31393(14) 0.0229(13) Uani 1 1 d . . . . .
C23A C 0.4290(6) 0.1665(4) 0.33702(14) 0.0250(14) Uani 1 1 d . . . . .
C24A C 0.3320(7) 0.1201(5) 0.33528(17) 0.0336(17) Uani 1 1 d . . . . .
H24A H 0.3067 0.0953 0.3510 0.040 Uiso 1 1 calc R U . . .
C25A C 0.2744(6) 0.1115(5) 0.31005(17) 0.0332(17) Uani 1 1 d . . . . .
H25A H 0.2103 0.0787 0.3082 0.040 Uiso 1 1 calc R U . . .
C26A C 0.3095(6) 0.1507(5) 0.28722(15) 0.0300(15) Uani 1 1 d . . . . .
H26A H 0.2673 0.1454 0.2702 0.036 Uiso 1 1 calc R U . . .
C27A C 0.4044(6) 0.1970(4) 0.28890(14) 0.0251(14) Uani 1 1 d . . . . .
H27A H 0.4271 0.2238 0.2733 0.030 Uiso 1 1 calc R U . . .
C31A C 0.7745(6) 0.2025(4) 0.29596(13) 0.0225(13) Uani 1 1 d . . . . .
C32A C 0.7510(6) 0.1266(4) 0.30506(13) 0.0230(13) Uani 1 1 d . . . . .
H32A H 0.6821 0.1164 0.3127 0.028 Uiso 1 1 calc R U . . .
C33A C 0.8278(6) 0.0660(4) 0.30296(15) 0.0286(15) Uani 1 1 d . . . . .
H33A H 0.8107 0.0152 0.3093 0.034 Uiso 1 1 calc R U . . .
C34A C 0.9290(6) 0.0788(4) 0.29172(14) 0.0280(15) Uani 1 1 d . . . . .
H34A H 0.9796 0.0367 0.2900 0.034 Uiso 1 1 calc R U . . .
C35A C 0.9560(6) 0.1532(4) 0.28301(14) 0.0280(15) Uani 1 1 d . . . . .
H35A H 1.0253 0.1628 0.2755 0.034 Uiso 1 1 calc R U . . .
C36A C 0.8787(6) 0.2140(4) 0.28557(13) 0.0231(13) Uani 1 1 d . . . . .
C37A C 0.8970(6) 0.2940(4) 0.27724(13) 0.0226(13) Uani 1 1 d . . . . .
C41A C 0.8429(6) 0.4184(4) 0.26867(13) 0.0229(13) Uani 1 1 d . . . . .
C42A C 0.9531(6) 0.4224(5) 0.26148(15) 0.0279(15) Uani 1 1 d . . . . .
C43A C 0.9968(6) 0.4914(5) 0.25161(16) 0.0317(16) Uani 1 1 d . . . . .
H43A H 1.0720 0.4940 0.2469 0.038 Uiso 1 1 calc R U . . .
C44A C 0.9285(7) 0.5553(5) 0.24894(16) 0.0333(17) Uani 1 1 d . . . . .
H44A H 0.9575 0.6031 0.2425 0.040 Uiso 1 1 calc R U . . .
C45A C 0.8168(6) 0.5524(4) 0.25543(14) 0.0283(15) Uani 1 1 d . . . . .
H45A H 0.7708 0.5976 0.2531 0.034 Uiso 1 1 calc R U . . .
C46A C 0.7736(6) 0.4837(4) 0.26528(13) 0.0223(13) Uani 1 1 d . . . . .
H46A H 0.6979 0.4811 0.2697 0.027 Uiso 1 1 calc R U . . .
C51A C 0.5716(6) 0.2642(4) 0.20639(14) 0.0272(15) Uani 1 1 d . . . . .
C52A C 0.5398(7) 0.3308(4) 0.19208(14) 0.0301(16) Uani 1 1 d . . . . .
H52A H 0.5274 0.3785 0.2013 0.036 Uiso 1 1 calc R U . . .
C53A C 0.5263(8) 0.3270(5) 0.16396(15) 0.042(2) Uani 1 1 d D . . . .
C54A C 0.5466(10) 0.2586(6) 0.15048(17) 0.051(3) Uani 1 1 d . . . . .
H54A H 0.5386 0.2570 0.1311 0.061 Uiso 1 1 calc R U . . .
C55A C 0.5788(8) 0.1922(5) 0.16509(17) 0.042(2) Uani 1 1 d . . . . .
C56A C 0.5901(8) 0.1937(5) 0.19326(17) 0.0386(19) Uani 1 1 d . . . . .
H56A H 0.6099 0.1478 0.2034 0.046 Uiso 1 1 calc R U . . .
C57A C 0.4911(11) 0.3973(6) 0.14875(19) 0.082(2) Uani 1 1 d D U . . .
C58A C 0.6004(13) 0.1163(8) 0.1509(2) 0.073(2) Uani 1 1 d . U . . .
C61A C 0.4930(8) 0.5334(5) 0.30417(18) 0.0392(19) Uani 1 1 d . . . . .
C62A C 0.3825(8) 0.5443(6) 0.30453(18) 0.046(2) Uani 1 1 d . . . . .
H62A H 0.3349 0.4999 0.3047 0.056 Uiso 1 1 calc R U . . .
C63A C 0.3360(9) 0.6175(6) 0.3046(2) 0.052(3) Uani 1 1 d . . . . .
C64A C 0.4022(9) 0.6820(6) 0.3034(2) 0.055(3) Uani 1 1 d . . . . .
H64A H 0.3705 0.7330 0.3026 0.066 Uiso 1 1 calc R U . . .
C65A C 0.5185(9) 0.6717(6) 0.30336(18) 0.046(2) Uani 1 1 d . . . . .
C66A C 0.5644(8) 0.5968(5) 0.30398(18) 0.043(2) Uani 1 1 d . . . . .
H66A H 0.6429 0.5895 0.3043 0.051 Uiso 1 1 calc R U . . .
C67A C 0.2127(11) 0.6300(9) 0.3039(3) 0.080(2) Uani 1 1 d . U . . .
C68A C 0.5957(11) 0.7394(6) 0.3027(2) 0.0599(18) Uani 1 1 d . U . . .
N3A N 0.5911(5) 0.2682(4) 0.23502(12) 0.0244(12) Uani 1 1 d . . . . .
C2S C 0.5558(9) 0.1960(6) 0.5208(2) 0.0520(14) Uani 1 1 d . U . . .
H2S H 0.6288 0.2114 0.5138 0.062 Uiso 1 1 calc R U . . .
F1 F 0.8219(6) 0.0854(4) 0.55480(19) 0.092(2) Uani 1 1 d . U . A 1
F2 F 0.8140(5) 0.0511(5) 0.51316(17) 0.0874(19) Uani 1 1 d . U . B 1
F3 F 0.8907(5) -0.0224(3) 0.54357(12) 0.0531(13) Uani 1 1 d . U . C 1
F1S F 0.1967(5) 0.3928(5) 0.23211(17) 0.085(2) Uani 1 1 d . . . D 1
F2S F 0.2978(6) 0.5001(4) 0.24520(13) 0.0679(18) Uani 1 1 d . . . E 1
F1A F 0.4404(12) 0.4479(5) 0.16145(19) 0.090(3) Uani 0.737(10) 1 d D U P F 1
F2A F 0.5926(10) 0.4425(5) 0.14466(18) 0.093(3) Uani 0.737(10) 1 d D U P F 1
F3A F 0.4597(11) 0.3840(5) 0.12242(15) 0.082(3) Uani 0.737(10) 1 d D U P F 1
F1B F 0.3672(16) 0.3923(13) 0.1443(5) 0.088(3) Uani 0.263(10) 1 d D U P F 2
F2B F 0.495(3) 0.4705(10) 0.1593(5) 0.086(3) Uani 0.263(10) 1 d D U P F 2
F3B F 0.508(3) 0.4038(16) 0.1216(3) 0.088(3) Uani 0.263(10) 1 d D U P F 2
F3S F 0.3548(5) 0.3226(4) 0.23277(14) 0.0634(17) Uani 1 1 d . . . . .
F4S F 0.3168(7) 0.3891(4) 0.27027(13) 0.083(2) Uani 1 1 d . . . . .
F4A F 0.6853(8) 0.0764(5) 0.16287(16) 0.098(2) Uani 1 1 d . U . . .
F4 F 1.2750(10) 0.2193(5) 0.58168(17) 0.119(3) Uani 1 1 d . U . . .
F5S F 0.4568(5) 0.4292(4) 0.24548(11) 0.0509(13) Uani 1 1 d . . . . .
F5 F 1.2026(7) 0.1224(6) 0.60179(13) 0.096(2) Uani 1 1 d . U . . .
F5A F 0.5145(8) 0.0702(5) 0.1490(2) 0.103(2) Uani 1 1 d . U . . .
F6S F 0.3382(5) 0.4345(4) 0.20814(12) 0.0601(16) Uani 1 1 d . . . . .
F6 F 1.3342(6) 0.1080(6) 0.57815(15) 0.0888(19) Uani 1 1 d . U . . .
F6A F 0.6265(8) 0.1274(5) 0.12522(14) 0.091(2) Uani 1 1 d . U . . .
F7 F 1.1430(7) 0.6760(4) 0.39003(15) 0.0758(17) Uani 1 1 d . U . . .
F7S F 1.1218(6) 0.6123(4) 0.49788(13) 0.0687(18) Uani 1 1 d . . . . .
F7A F 0.1885(7) 0.6868(6) 0.32183(19) 0.109(2) Uani 1 1 d . U . . .
F8S F 1.2804(6) 0.6738(4) 0.49725(14) 0.0725(19) Uani 1 1 d . . . . .
F8 F 1.2334(6) 0.6869(4) 0.42841(16) 0.0725(16) Uani 1 1 d . U . . .
F8A F 0.1574(7) 0.5642(6) 0.3099(2) 0.110(2) Uani 1 1 d . U . . .
F9S F 1.1241(6) 0.7333(4) 0.47925(14) 0.0709(18) Uani 1 1 d . . . . .
F9 F 1.0823(7) 0.7573(4) 0.41734(15) 0.0728(17) Uani 1 1 d . U . . .
F9A F 0.1642(6) 0.6495(6) 0.28095(17) 0.090(2) Uani 1 1 d . U . . .
F10S F 1.2114(4) 0.7789(3) 0.51671(11) 0.0439(12) Uani 1 1 d . . . . .
F10A F 0.6644(7) 0.7437(4) 0.32612(14) 0.0719(17) Uani 1 1 d . U . . .
F10 F 0.7233(7) 0.6261(6) 0.4538(2) 0.120(2) Uani 1 1 d . U . . .
F11S F 1.2028(4) 0.6627(3) 0.53871(10) 0.0413(11) Uani 1 1 d . . . . .
F11A F 0.6650(6) 0.7335(4) 0.28286(14) 0.0662(15) Uani 1 1 d . U . . .
F11 F 0.8284(6) 0.6616(4) 0.48628(19) 0.095(2) Uani 1 1 d . U . . .
F12S F 1.0461(4) 0.7148(3) 0.51736(12) 0.0490(13) Uani 1 1 d . . . . .
F12A F 0.5453(7) 0.8088(4) 0.30034(15) 0.0762(18) Uani 1 1 d . U . . .
F12 F 0.7697(6) 0.5435(4) 0.48225(17) 0.083(2) Uani 1 1 d . U . . .
C1S C 0.5167(16) 0.5592(11) 0.3949(5) 0.125(2) Uani 1 1 d . U . . .
H1S H 0.5160 0.5547 0.4152 0.150 Uiso 1 1 calc R U . . .
C3S C -0.527(3) -0.061(2) 0.3519(10) 0.270(4) Uani 1 1 d . U . . .
H3S H -0.5550 -0.0197 0.3641 0.324 Uiso 1 1 calc R U . . .
Cl8S Cl -0.4124(9) -0.0387(6) 0.3422(3) 0.278(4) Uani 1 1 d . U . . .
Cl7S Cl -0.5295(10) -0.1540(7) 0.3674(3) 0.284(4) Uani 1 1 d . U . . .
Cl9S Cl -0.6313(8) -0.0872(6) 0.3260(3) 0.281(4) Uani 1 1 d . U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C6 1.989(6) . ?
Ir1 C5 2.006(6) . ?
Ir1 N2 2.073(5) . ?
Ir1 C11 2.073(6) . ?
Ir1 N1 2.076(5) . ?
Ir1 C31 2.078(6) . ?
Ir2 N4A 2.006(7) . ?
Ir2 C5A 2.015(7) . ?
Ir2 N2A 2.068(6) . ?
Ir2 C11A 2.072(6) . ?
Ir2 N1A 2.075(6) . ?
Ir2 C31A 2.075(7) . ?
S1 C17 1.727(7) . ?
S1 C23 1.736(7) . ?
S2A C37A 1.719(7) . ?
S2A C42A 1.741(8) . ?
S2 C37 1.718(7) . ?
S2 C47 1.738(8) . ?
S1A C17A 1.722(7) . ?
S1A C23A 1.725(8) . ?
P2S F12S 1.549(5) . ?
P2S F10S 1.570(6) . ?
P2S F8S 1.582(7) . ?
P2S F7S 1.588(7) . ?
P2S F9S 1.619(7) . ?
P2S F11S 1.623(5) . ?
Cl6S C2S 1.760(10) . ?
P1S F3S 1.583(7) . ?
P1S F4S 1.589(6) . ?
P1S F2S 1.593(7) . ?
P1S F6S 1.594(6) . ?
P1S F1S 1.594(8) . ?
P1S F5S 1.609(6) . ?
Cl5S C2S 1.757(11) . ?
Cl4S C2S 1.741(11) . ?
Cl3S C1S 1.75(2) . ?
N1 C17 1.321(8) . ?
N1 C22 1.397(8) . ?
N4A C6A 1.152(9) . ?
N1A C17A 1.329(8) . ?
N1A C22A 1.385(9) . ?
N2A C37A 1.331(9) . ?
N2A C41A 1.395(9) . ?
N2 C37 1.324(8) . ?
N2 C42 1.401(8) . ?
N3 C5 1.156(8) . ?
N3 C51 1.387(8) . ?
Cl2S C1S 1.772(19) . ?
C6 N4 1.158(8) . ?
C11 C16 1.400(9) . ?
C11 C12 1.400(9) . ?
C12 C13 1.405(9) . ?
C12 C17 1.441(9) . ?
C13 C14 1.372(11) . ?
C14 C15 1.406(11) . ?
C15 C16 1.385(9) . ?
C22 C27 1.389(10) . ?
C22 C23 1.408(9) . ?
C23 C24 1.404(10) . ?
C24 C25 1.365(11) . ?
C25 C26 1.400(11) . ?
C26 C27 1.390(10) . ?
C31 C32 1.397(9) . ?
C31 C36 1.398(9) . ?
C32 C33 1.402(9) . ?
C32 C37 1.441(10) . ?
C33 C34 1.379(11) . ?
C34 C35 1.396(12) . ?
C35 C36 1.394(9) . ?
C42 C43 1.388(9) . ?
C42 C47 1.407(9) . ?
C43 C44 1.388(10) . ?
C44 C45 1.391(11) . ?
C45 C46 1.372(12) . ?
C46 C47 1.384(10) . ?
C51 C52 1.389(10) . ?
C51 C56 1.401(10) . ?
C52 C53 1.387(10) . ?
C53 C54 1.391(13) . ?
C53 C57 1.517(12) . ?
C54 C55 1.380(12) . ?
C55 C56 1.384(10) . ?
C55 C58 1.480(13) . ?
C57 F2 1.242(13) . ?
C57 F1 1.340(12) . ?
C57 F3 1.378(11) . ?
C58 F4 1.263(15) . ?
C58 F5 1.313(14) . ?
C58 F6 1.336(16) . ?
C61 C66 1.387(10) . ?
C61 C62 1.391(10) . ?
C61 N4 1.393(8) . ?
C62 C63 1.370(11) . ?
C63 C64 1.373(13) . ?
C63 C67 1.524(13) . ?
C64 C65 1.381(12) . ?
C65 C66 1.386(10) . ?
C65 C68 1.500(13) . ?
C67 F9 1.312(13) . ?
C67 F8 1.329(14) . ?
C67 F7 1.349(14) . ?
C68 F12 1.237(13) . ?
C68 F11 1.244(12) . ?
C68 F10 1.491(18) . ?
Cl1S C1S 1.69(2) . ?
C5A N3A 1.148(9) . ?
C6A C61A 1.410(10) . ?
C11A C12A 1.395(10) . ?
C11A C16A 1.399(9) . ?
C12A C13A 1.397(10) . ?
C13A C14A 1.389(11) . ?
C14A C15A 1.383(11) . ?
C15A C16A 1.392(9) . ?
C16A C17A 1.451(10) . ?
C22A C27A 1.395(10) . ?
C22A C23A 1.403(9) . ?
C23A C24A 1.406(10) . ?
C24A C25A 1.383(12) . ?
C25A C26A 1.399(11) . ?
C26A C27A 1.384(10) . ?
C31A C36A 1.399(10) . ?
C31A C32A 1.407(10) . ?
C32A C33A 1.394(10) . ?
C33A C34A 1.387(11) . ?
C34A C35A 1.386(11) . ?
C35A C36A 1.405(9) . ?
C36A C37A 1.447(10) . ?
C41A C46A 1.393(10) . ?
C41A C42A 1.395(10) . ?
C42A C43A 1.392(11) . ?
C43A C44A 1.365(12) . ?
C44A C45A 1.401(11) . ?
C45A C46A 1.386(10) . ?
C51A C52A 1.378(11) . ?
C51A C56A 1.391(11) . ?
C51A N3A 1.413(9) . ?
C52A C53A 1.383(10) . ?
C53A C54A 1.373(13) . ?
C53A C57A 1.461(14) . ?
C54A C55A 1.383(13) . ?
C55A C56A 1.383(11) . ?
C55A C58A 1.503(14) . ?
C57A F1A 1.250(15) . ?
C57A F3A 1.342(11) . ?
C57A F2B 1.353(15) . ?
C57A F3B 1.370(15) . ?
C57A F2A 1.468(13) . ?
C57A F1B 1.490(16) . ?
C58A F5A 1.295(16) . ?
C58A F4A 1.327(15) . ?
C58A F6A 1.338(14) . ?
C61A C62A 1.341(13) . ?
C61A C66A 1.381(13) . ?
C62A C63A 1.369(13) . ?
C63A C64A 1.362(16) . ?
C63A C67A 1.492(15) . ?
C64A C65A 1.407(14) . ?
C65A C66A 1.392(12) . ?
C65A C68A 1.483(16) . ?
C67A F9A 1.275(16) . ?
C67A F8A 1.350(18) . ?
C67A F7A 1.359(16) . ?
C68A F12A 1.332(12) . ?
C68A F11A 1.333(13) . ?
C68A F10A 1.369(14) . ?
C3S Cl8S 1.54(4) . ?
C3S Cl7S 1.76(4) . ?
C3S Cl9S 1.78(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ir1 C5 94.9(2) . . ?
C6 Ir1 N2 90.8(2) . . ?
C5 Ir1 N2 100.0(2) . . ?
C6 Ir1 C11 176.8(2) . . ?
C5 Ir1 C11 87.5(2) . . ?
N2 Ir1 C11 90.9(2) . . ?
C6 Ir1 N1 98.4(2) . . ?
C5 Ir1 N1 90.0(2) . . ?
N2 Ir1 N1 165.9(2) . . ?
C11 Ir1 N1 79.5(2) . . ?
C6 Ir1 C31 89.7(2) . . ?
C5 Ir1 C31 175.4(2) . . ?
N2 Ir1 C31 79.4(2) . . ?
C11 Ir1 C31 88.0(2) . . ?
N1 Ir1 C31 89.9(2) . . ?
N4A Ir2 C5A 95.2(3) . . ?
N4A Ir2 N2A 99.9(2) . . ?
C5A Ir2 N2A 86.3(2) . . ?
N4A Ir2 C11A 87.9(3) . . ?
C5A Ir2 C11A 176.1(3) . . ?
N2A Ir2 C11A 90.9(2) . . ?
N4A Ir2 N1A 89.1(2) . . ?
C5A Ir2 N1A 102.7(2) . . ?
N2A Ir2 N1A 166.7(2) . . ?
C11A Ir2 N1A 79.6(2) . . ?
N4A Ir2 C31A 174.0(3) . . ?
C5A Ir2 C31A 90.6(3) . . ?
N2A Ir2 C31A 79.1(3) . . ?
C11A Ir2 C31A 86.2(2) . . ?
N1A Ir2 C31A 90.9(2) . . ?
C17 S1 C23 89.8(3) . . ?
C37A S2A C42A 89.6(3) . . ?
C37 S2 C47 89.9(3) . . ?
C17A S1A C23A 89.7(3) . . ?
F12S P2S F10S 93.3(3) . . ?
F12S P2S F8S 175.4(4) . . ?
F10S P2S F8S 89.7(4) . . ?
F12S P2S F7S 90.2(4) . . ?
F10S P2S F7S 175.1(4) . . ?
F8S P2S F7S 86.7(4) . . ?
F12S P2S F9S 86.9(4) . . ?
F10S P2S F9S 87.0(3) . . ?
F8S P2S F9S 89.7(4) . . ?
F7S P2S F9S 89.7(4) . . ?
F12S P2S F11S 91.2(3) . . ?
F10S P2S F11S 90.4(3) . . ?
F8S P2S F11S 92.3(3) . . ?
F7S P2S F11S 93.1(3) . . ?
F9S P2S F11S 176.6(4) . . ?
F3S P1S F4S 90.0(4) . . ?
F3S P1S F2S 179.3(4) . . ?
F4S P1S F2S 90.6(4) . . ?
F3S P1S F6S 90.9(4) . . ?
F4S P1S F6S 178.3(5) . . ?
F2S P1S F6S 88.5(4) . . ?
F3S P1S F1S 89.7(4) . . ?
F4S P1S F1S 91.6(4) . . ?
F2S P1S F1S 90.5(4) . . ?
F6S P1S F1S 89.9(4) . . ?
F3S P1S F5S 90.0(3) . . ?
F4S P1S F5S 89.7(4) . . ?
F2S P1S F5S 89.7(4) . . ?
F6S P1S F5S 88.8(3) . . ?
F1S P1S F5S 178.7(4) . . ?
C17 N1 C22 112.5(5) . . ?
C17 N1 Ir1 113.5(4) . . ?
C22 N1 Ir1 133.0(4) . . ?
C6A N4A Ir2 174.0(6) . . ?
C17A N1A C22A 112.6(6) . . ?
C17A N1A Ir2 113.3(5) . . ?
C22A N1A Ir2 133.8(4) . . ?
C37A N2A C41A 111.4(6) . . ?
C37A N2A Ir2 114.4(5) . . ?
C41A N2A Ir2 134.0(5) . . ?
C37 N2 C42 112.3(5) . . ?
C37 N2 Ir1 113.6(4) . . ?
C42 N2 Ir1 133.8(4) . . ?
C5 N3 C51 171.7(6) . . ?
N3 C5 Ir1 174.9(5) . . ?
N4 C6 Ir1 177.6(6) . . ?
C16 C11 C12 116.9(6) . . ?
C16 C11 Ir1 129.2(5) . . ?
C12 C11 Ir1 113.9(5) . . ?
C11 C12 C13 122.7(6) . . ?
C11 C12 C17 113.4(6) . . ?
C13 C12 C17 123.9(6) . . ?
C14 C13 C12 118.8(7) . . ?
C13 C14 C15 120.1(7) . . ?
C16 C15 C14 120.3(7) . . ?
C15 C16 C11 121.3(7) . . ?
N1 C17 C12 119.3(6) . . ?
N1 C17 S1 114.6(5) . . ?
C12 C17 S1 125.9(5) . . ?
C27 C22 N1 127.9(6) . . ?
C27 C22 C23 119.5(6) . . ?
N1 C22 C23 112.5(6) . . ?
C24 C23 C22 120.9(7) . . ?
C24 C23 S1 128.6(5) . . ?
C22 C23 S1 110.5(5) . . ?
C25 C24 C23 118.5(7) . . ?
C24 C25 C26 121.3(7) . . ?
C27 C26 C25 120.4(7) . . ?
C22 C27 C26 119.3(6) . . ?
C32 C31 C36 117.3(6) . . ?
C32 C31 Ir1 113.5(5) . . ?
C36 C31 Ir1 129.2(5) . . ?
C31 C32 C33 122.5(6) . . ?
C31 C32 C37 114.0(6) . . ?
C33 C32 C37 123.5(6) . . ?
C34 C33 C32 119.3(7) . . ?
C33 C34 C35 119.2(7) . . ?
C36 C35 C34 121.2(7) . . ?
C35 C36 C31 120.5(7) . . ?
N2 C37 C32 118.8(6) . . ?
N2 C37 S2 114.9(5) . . ?
C32 C37 S2 126.3(5) . . ?
C43 C42 N2 127.7(6) . . ?
C43 C42 C47 119.8(6) . . ?
N2 C42 C47 112.4(6) . . ?
C42 C43 C44 117.8(7) . . ?
C43 C44 C45 122.1(7) . . ?
C46 C45 C44 120.1(7) . . ?
C45 C46 C47 118.7(7) . . ?
C46 C47 C42 121.4(7) . . ?
C46 C47 S2 128.1(6) . . ?
C42 C47 S2 110.5(5) . . ?
N3 C51 C52 119.3(6) . . ?
N3 C51 C56 119.0(6) . . ?
C52 C51 C56 121.7(6) . . ?
C53 C52 C51 118.4(7) . . ?
C52 C53 C54 121.2(7) . . ?
C52 C53 C57 115.6(8) . . ?
C54 C53 C57 123.1(8) . . ?
C55 C54 C53 118.9(7) . . ?
C54 C55 C56 122.0(7) . . ?
C54 C55 C58 119.5(8) . . ?
C56 C55 C58 118.5(9) . . ?
C55 C56 C51 117.7(7) . . ?
F2 C57 F1 110.8(10) . . ?
F2 C57 F3 107.3(9) . . ?
F1 C57 F3 101.6(8) . . ?
F2 C57 C53 118.8(8) . . ?
F1 C57 C53 109.3(9) . . ?
F3 C57 C53 107.5(8) . . ?
F4 C58 F5 112.6(12) . . ?
F4 C58 F6 103.5(12) . . ?
F5 C58 F6 101.0(9) . . ?
F4 C58 C55 113.3(9) . . ?
F5 C58 C55 114.0(11) . . ?
F6 C58 C55 111.2(10) . . ?
C66 C61 C62 122.3(6) . . ?
C66 C61 N4 119.3(6) . . ?
C62 C61 N4 118.4(6) . . ?
C63 C62 C61 118.7(7) . . ?
C62 C63 C64 120.7(8) . . ?
C62 C63 C67 117.0(8) . . ?
C64 C63 C67 122.3(8) . . ?
C63 C64 C65 119.8(8) . . ?
C64 C65 C66 121.7(8) . . ?
C64 C65 C68 120.5(8) . . ?
C66 C65 C68 117.9(8) . . ?
C65 C66 C61 116.9(7) . . ?
F9 C67 F8 113.6(10) . . ?
F9 C67 F7 104.2(10) . . ?
F8 C67 F7 104.4(10) . . ?
F9 C67 C63 112.0(9) . . ?
F8 C67 C63 109.9(9) . . ?
F7 C67 C63 112.5(9) . . ?
F12 C68 F11 119.2(12) . . ?
F12 C68 F10 96.1(9) . . ?
F11 C68 F10 96.8(10) . . ?
F12 C68 C65 117.0(9) . . ?
F11 C68 C65 115.7(8) . . ?
F10 C68 C65 105.8(12) . . ?
C6 N4 C61 165.9(7) . . ?
N3A C5A Ir2 170.0(6) . . ?
N4A C6A C61A 166.8(8) . . ?
C12A C11A C16A 117.2(6) . . ?
C12A C11A Ir2 128.6(5) . . ?
C16A C11A Ir2 114.1(5) . . ?
C11A C12A C13A 120.6(7) . . ?
C14A C13A C12A 120.5(7) . . ?
C15A C14A C13A 120.2(7) . . ?
C14A C15A C16A 118.6(7) . . ?
C15A C16A C11A 122.9(7) . . ?
C15A C16A C17A 123.9(6) . . ?
C11A C16A C17A 113.2(6) . . ?
N1A C17A C16A 119.2(6) . . ?
N1A C17A S1A 114.2(5) . . ?
C16A C17A S1A 126.5(5) . . ?
N1A C22A C27A 127.8(6) . . ?
N1A C22A C23A 112.3(6) . . ?
C27A C22A C23A 119.8(7) . . ?
C22A C23A C24A 121.2(7) . . ?
C22A C23A S1A 111.1(5) . . ?
C24A C23A S1A 127.7(6) . . ?
C25A C24A C23A 118.1(7) . . ?
C24A C25A C26A 120.7(7) . . ?
C27A C26A C25A 121.4(7) . . ?
C26A C27A C22A 118.7(7) . . ?
C36A C31A C32A 116.9(6) . . ?
C36A C31A Ir2 114.5(5) . . ?
C32A C31A Ir2 128.7(5) . . ?
C33A C32A C31A 120.7(7) . . ?
C34A C33A C32A 121.0(7) . . ?
C35A C34A C33A 119.9(7) . . ?
C34A C35A C36A 118.6(7) . . ?
C31A C36A C35A 122.8(7) . . ?
C31A C36A C37A 113.3(6) . . ?
C35A C36A C37A 123.9(7) . . ?
N2A C37A C36A 118.4(6) . . ?
N2A C37A S2A 115.1(5) . . ?
C36A C37A S2A 126.5(5) . . ?
C46A C41A C42A 120.0(7) . . ?
C46A C41A N2A 126.6(6) . . ?
C42A C41A N2A 113.4(6) . . ?
C43A C42A C41A 121.2(7) . . ?
C43A C42A S2A 128.4(6) . . ?
C41A C42A S2A 110.4(6) . . ?
C44A C43A C42A 118.2(7) . . ?
C43A C44A C45A 121.8(7) . . ?
C46A C45A C44A 119.9(7) . . ?
C45A C46A C41A 118.9(6) . . ?
C52A C51A C56A 121.7(7) . . ?
C52A C51A N3A 119.2(6) . . ?
C56A C51A N3A 119.0(7) . . ?
C51A C52A C53A 118.7(7) . . ?
C54A C53A C52A 120.8(8) . . ?
C54A C53A C57A 120.4(8) . . ?
C52A C53A C57A 118.8(8) . . ?
C53A C54A C55A 119.9(8) . . ?
C54A C55A C56A 120.5(8) . . ?
C54A C55A C58A 121.1(8) . . ?
C56A C55A C58A 118.3(9) . . ?
C55A C56A C51A 118.3(8) . . ?
F1A C57A F3A 119.1(12) . . ?
F2B C57A F3B 107.3(16) . . ?
F1A C57A C53A 116.4(9) . . ?
F3A C57A C53A 113.9(9) . . ?
F2B C57A C53A 124.2(13) . . ?
F3B C57A C53A 120.6(15) . . ?
F1A C57A F2A 98.3(9) . . ?
F3A C57A F2A 97.7(9) . . ?
C53A C57A F2A 107.0(10) . . ?
F2B C57A F1B 96.6(16) . . ?
F3B C57A F1B 94.5(15) . . ?
C53A C57A F1B 106.0(11) . . ?
F5A C58A F4A 107.6(12) . . ?
F5A C58A F6A 104.9(10) . . ?
F4A C58A F6A 105.4(11) . . ?
F5A C58A C55A 113.3(11) . . ?
F4A C58A C55A 112.9(10) . . ?
F6A C58A C55A 112.2(11) . . ?
C62A C61A C66A 120.4(9) . . ?
C62A C61A C6A 122.2(9) . . ?
C66A C61A C6A 117.5(8) . . ?
C61A C62A C63A 122.0(11) . . ?
C64A C63A C62A 119.9(10) . . ?
C64A C63A C67A 117.7(10) . . ?
C62A C63A C67A 122.3(12) . . ?
C63A C64A C65A 118.8(9) . . ?
C66A C65A C64A 120.3(10) . . ?
C66A C65A C68A 118.1(9) . . ?
C64A C65A C68A 121.6(9) . . ?
C61A C66A C65A 118.5(9) . . ?
F9A C67A F8A 102.3(13) . . ?
F9A C67A F7A 106.5(10) . . ?
F8A C67A F7A 108.6(12) . . ?
F9A C67A C63A 116.5(11) . . ?
F8A C67A C63A 112.2(10) . . ?
F7A C67A C63A 110.2(13) . . ?
F12A C68A F11A 107.9(9) . . ?
F12A C68A F10A 105.4(9) . . ?
F11A C68A F10A 104.5(10) . . ?
F12A C68A C65A 114.6(10) . . ?
F11A C68A C65A 112.4(9) . . ?
F10A C68A C65A 111.2(9) . . ?
C5A N3A C51A 173.3(7) . . ?
Cl4S C2S Cl5S 110.4(5) . . ?
Cl4S C2S Cl6S 109.6(6) . . ?
Cl5S C2S Cl6S 109.9(6) . . ?
Cl1S C1S Cl3S 109.2(12) . . ?
Cl1S C1S Cl2S 109.5(12) . . ?
Cl3S C1S Cl2S 108.9(11) . . ?
Cl8S C3S Cl7S 114(3) . . ?
Cl8S C3S Cl9S 116(3) . . ?
Cl7S C3S Cl9S 92.9(18) . . ?

_refine_diff_density_max         2.610
_refine_diff_density_min         -2.874
_refine_diff_density_rms         0.198

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1525781'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40.50 H25 Cl F6 Ir N6 O4 P S2'
_chemical_formula_weight         1096.40

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

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

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

_cell_length_a                   13.174(5)
_cell_length_b                   16.708(7)
_cell_length_c                   19.544(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.625(5)
_cell_angle_gamma                90
_cell_volume                     4077(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             2148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.561
_shelx_estimated_absorpt_T_min   0.323
_shelx_estimated_absorpt_T_max   0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5500
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23568
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16500
_reflns_number_gt                15920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.451(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16500
_refine_ls_number_parameters     1125
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.57438(2) 0.70241(2) 0.44468(2) 0.01688(6) Uani 1 1 d . . . . .
O2 O 2.3081(7) 0.7966(5) 0.5679(5) 0.061(3) Uani 1 1 d . . . . .
O1 O 2.3247(5) 0.6683(4) 0.5844(3) 0.0422(15) Uani 1 1 d . . . . .
N3 N 1.8267(5) 0.7037(3) 0.4905(3) 0.0197(13) Uani 1 1 d . . . . .
N5 N 2.2712(5) 0.7297(4) 0.5679(4) 0.0330(16) Uani 1 1 d . . . . .
Ir2 Ir 0.79576(2) 0.77319(2) 1.09599(2) 0.01710(6) Uani 1 1 d . . . . .
P2S P 0.83923(16) 0.94251(11) -0.37941(11) 0.0310(4) Uani 1 1 d . . . . .
O2A O 0.0504(6) 0.7290(3) 0.9685(5) 0.043(2) Uani 1 1 d . . . . .
O1A O 0.0520(4) 0.8559(3) 0.9503(3) 0.0328(12) Uani 1 1 d . . . . .
N3A N 0.5448(5) 0.7854(3) 1.0464(3) 0.0204(12) Uani 1 1 d . . . . .
F12S F 0.8547(4) 0.9514(3) -0.4573(2) 0.0369(10) Uani 1 1 d . . . . .
F11S F 0.7213(3) 0.9798(3) -0.4128(2) 0.0370(10) Uani 1 1 d . . . . .
F10S F 0.7885(4) 0.8549(2) -0.4019(3) 0.0460(11) Uani 1 1 d . . . . .
N5A N 0.0988(5) 0.7917(4) 0.9665(4) 0.0299(15) Uani 1 1 d . . . . .
F9S F 0.8872(4) 1.0300(3) -0.3586(2) 0.0445(12) Uani 1 1 d . . . . .
F8S F 0.9551(4) 0.9043(3) -0.3481(3) 0.0589(15) Uani 1 1 d . . . . .
F7S F 0.8227(4) 0.9336(3) -0.3027(2) 0.0540(15) Uani 1 1 d . . . . .
P1S P 1.02154(14) 0.43169(10) 0.41339(9) 0.0242(4) Uani 1 1 d . . . . .
F6S F 1.0031(3) 0.5250(2) 0.3962(2) 0.0339(9) Uani 1 1 d . . . . .
F5S F 1.1493(3) 0.4467(3) 0.4434(2) 0.0373(10) Uani 1 1 d . . . . .
F4S F 1.0161(3) 0.4466(2) 0.4934(2) 0.0339(9) Uani 1 1 d . . . . .
F3S F 1.0279(4) 0.4167(3) 0.3342(2) 0.0409(11) Uani 1 1 d . . . . .
F2S F 1.0417(4) 0.3384(2) 0.4312(2) 0.0459(12) Uani 1 1 d . . . . .
F1S F 0.8958(3) 0.4168(3) 0.3848(3) 0.0463(12) Uani 1 1 d . . . . .
S1 S 1.53095(19) 0.70810(14) 0.20556(12) 0.0293(4) Uani 1 1 d . . . . .
S1A S 0.8269(2) 0.78300(15) 1.33316(12) 0.0321(5) Uani 1 1 d . . . . .
S2A S 1.14139(13) 0.84819(11) 1.13809(10) 0.0298(4) Uani 1 1 d . . . . .
S2 S 1.23487(14) 0.61579(12) 0.40782(10) 0.0348(4) Uani 1 1 d . . . . .
N4 N 1.5709(5) 0.7612(3) 0.5974(3) 0.0235(12) Uani 1 1 d . . . . .
N4A N 0.7914(5) 0.7145(4) 0.9422(3) 0.0251(13) Uani 1 1 d . . . . .
N2A N 0.8234(5) 0.8845(3) 1.0579(3) 0.0215(11) Uani 1 1 d . . . . .
N1 N 1.5756(4) 0.8131(3) 0.3967(3) 0.0204(11) Uani 1 1 d . . . . .
N1A N 0.7874(4) 0.6658(3) 1.1465(3) 0.0225(11) Uani 1 1 d . . . . .
N2 N 1.5528(5) 0.5886(3) 0.4792(3) 0.0228(12) Uani 1 1 d . . . . .
C10A C 0.8099(5) 0.8150(4) 1.1987(3) 0.0212(13) Uani 1 1 d . . . . .
C11A C 0.8243(6) 0.8826(5) 1.3079(4) 0.0322(17) Uani 1 1 d . . . . .
C12A C 0.8271(7) 0.9498(6) 1.3519(5) 0.042(2) Uani 1 1 d . . . . .
H12A H 0.8343 0.9427 1.4014 0.050 Uiso 1 1 calc R U . . .
C13A C 0.8197(7) 1.0238(6) 1.3243(5) 0.048(2) Uani 1 1 d . . . . .
H13A H 0.8198 1.0687 1.3542 0.058 Uiso 1 1 calc R U . . .
C14A C 0.8117(8) 1.0357(6) 1.2507(5) 0.048(2) Uani 1 1 d . . . . .
H14A H 0.8072 1.0882 1.2314 0.057 Uiso 1 1 calc R U . . .
C15A C 0.8106(7) 0.9700(5) 1.2078(4) 0.0367(17) Uani 1 1 d . . . . .
H15A H 0.8066 0.9781 1.1589 0.044 Uiso 1 1 calc R U . . .
C16A C 0.8153(6) 0.8916(5) 1.2342(4) 0.0286(17) Uani 1 1 d . . . . .
C22A C 0.7748(5) 0.5940(4) 1.1171(4) 0.0277(15) Uani 1 1 d . . . . .
H22A H 0.7575 0.5899 1.0661 0.033 Uiso 1 1 calc R U . . .
C23A C 0.7856(6) 0.5237(5) 1.1575(4) 0.0374(18) Uani 1 1 d . . . . .
H23A H 0.7782 0.4728 1.1347 0.045 Uiso 1 1 calc R U . . .
C24A C 0.8071(7) 0.5296(5) 1.2306(5) 0.043(2) Uani 1 1 d . . . . .
H24A H 0.8164 0.4825 1.2592 0.052 Uiso 1 1 calc R U . . .
C25A C 0.8153(6) 0.6028(5) 1.2625(4) 0.0335(16) Uani 1 1 d . . . . .
H25A H 0.8273 0.6066 1.3130 0.040 Uiso 1 1 calc R U . . .
C26A C 0.8060(6) 0.6731(5) 1.2207(4) 0.0273(16) Uani 1 1 d . . . . .
C27A C 0.8143(5) 0.7536(5) 1.2454(4) 0.0255(15) Uani 1 1 d . . . . .
C30A C 0.9619(9) 0.7720(4) 1.1293(6) 0.0208(7) Uani 1 1 d . . . . .
C31A C 1.0480(6) 0.7168(4) 1.1638(4) 0.0235(14) Uani 1 1 d . . . . .
C32A C 1.0457(5) 0.6386(4) 1.1902(3) 0.0253(14) Uani 1 1 d . . . . .
H32A H 0.9792 0.6148 1.1878 0.030 Uiso 1 1 calc R U . . .
C33A C 1.1402(6) 0.5964(5) 1.2197(4) 0.0319(16) Uani 1 1 d . . . . .
H33A H 1.1377 0.5434 1.2369 0.038 Uiso 1 1 calc R U . . .
C34A C 1.2385(6) 0.6304(5) 1.2245(4) 0.0355(17) Uani 1 1 d . . . . .
H34A H 1.3024 0.6003 1.2443 0.043 Uiso 1 1 calc R U . . .
C35A C 1.2439(7) 0.7065(6) 1.2012(5) 0.035(2) Uani 1 1 d . . . . .
H35A H 1.3115 0.7294 1.2052 0.042 Uiso 1 1 calc R U . . .
C36A C 1.1500(6) 0.7514(6) 1.1713(4) 0.0275(15) Uani 1 1 d . . . . .
C40A C 1.0020(5) 0.8424(4) 1.1124(4) 0.0255(14) Uani 1 1 d . . . . .
C42A C 0.9306(5) 0.9037(4) 1.0741(3) 0.0240(13) Uani 1 1 d . . . . .
C43A C 0.9584(6) 0.9775(4) 1.0518(4) 0.0313(15) Uani 1 1 d . . . . .
H43A H 1.0318 0.9910 1.0622 0.038 Uiso 1 1 calc R U . . .
C44A C 0.8804(6) 1.0310(4) 1.0148(4) 0.0342(16) Uani 1 1 d . . . . .
H44A H 0.8996 1.0816 1.0005 0.041 Uiso 1 1 calc R U . . .
C45A C 0.7742(6) 1.0098(5) 0.9988(4) 0.0328(16) Uani 1 1 d . . . . .
H45A H 0.7192 1.0455 0.9729 0.039 Uiso 1 1 calc R U . . .
C46A C 0.7489(6) 0.9370(4) 1.0206(3) 0.0262(14) Uani 1 1 d . . . . .
H46A H 0.6755 0.9228 1.0090 0.031 Uiso 1 1 calc R U . . .
C50A C 0.6353(9) 0.7822(4) 1.0645(5) 0.0202(15) Uani 1 1 d . . . . .
C51A C 0.4335(7) 0.7866(5) 1.0245(5) 0.0207(16) Uani 1 1 d . . . . .
C52A C 0.3809(6) 0.8604(4) 1.0160(4) 0.0247(15) Uani 1 1 d . . . . .
H52A H 0.4205 0.9089 1.0233 0.030 Uiso 1 1 calc R U . . .
C53A C 0.2705(6) 0.8619(4) 0.9969(4) 0.0289(16) Uani 1 1 d . . . . .
H53A H 0.2332 0.9113 0.9910 0.035 Uiso 1 1 calc R U . . .
C54A C 0.2157(6) 0.7905(4) 0.9866(4) 0.0208(14) Uani 1 1 d . . . . .
C55A C 0.2674(7) 0.7168(4) 0.9932(5) 0.0300(19) Uani 1 1 d . . . . .
H55A H 0.2272 0.6685 0.9845 0.036 Uiso 1 1 calc R U . . .
C56A C 0.3763(9) 0.7148(5) 1.0124(6) 0.031(2) Uani 1 1 d . . . . .
H56A H 0.4129 0.6651 1.0176 0.037 Uiso 1 1 calc R U . . .
C60A C 0.7908(5) 0.7296(4) 0.9995(4) 0.0225(13) Uani 1 1 d . . . . .
C61A C 0.7988(6) 0.7022(4) 0.8732(4) 0.0212(18) Uani 1 1 d . . . . .
C62A C 0.7734(6) 0.6287(4) 0.8404(4) 0.0263(14) Uani 1 1 d . . . . .
H62A H 0.7481 0.5867 0.8633 0.032 Uiso 1 1 calc R U . . .
C63A C 0.7853(6) 0.6174(4) 0.7734(4) 0.0318(16) Uani 1 1 d . . . . .
H63A H 0.7657 0.5680 0.7486 0.038 Uiso 1 1 calc R U . . .
C64A C 0.8260(6) 0.6788(5) 0.7434(4) 0.0296(15) Uani 1 1 d . . . . .
C65A C 0.8509(5) 0.7535(5) 0.7748(4) 0.0285(14) Uani 1 1 d . . . . .
H65A H 0.8770 0.7950 0.7517 0.034 Uiso 1 1 calc R U . . .
C66A C 0.8361(5) 0.7657(4) 0.8418(4) 0.0244(14) Uani 1 1 d . . . . .
H66A H 0.8512 0.8162 0.8653 0.029 Uiso 1 1 calc R U . . .
O4 O 1.5778(4) 0.9618(3) 0.8679(3) 0.0384(12) Uani 1 1 d . . . . .
O3 O 1.5278(5) 0.8482(4) 0.8981(3) 0.0469(15) Uani 1 1 d . . . . .
O4A O 0.9095(5) 0.7091(4) 0.6590(3) 0.0467(15) Uani 1 1 d . . . . .
N6A N 0.8460(5) 0.6657(4) 0.6742(3) 0.0362(15) Uani 1 1 d . . . . .
N6 N 1.5554(5) 0.8905(4) 0.8571(3) 0.0312(13) Uani 1 1 d . . . . .
O3A O 0.7973(6) 0.6108(5) 0.6360(3) 0.068(2) Uani 1 1 d . . . . .
C1S C 1.1399(13) 0.7895(11) 0.7252(8) 0.047(4) Uani 0.544(16) 1 d D U P A 1
H1S1 H 1.0773 0.7595 0.6941 0.057 Uiso 0.544(16) 1 calc R U P A 1
H1S2 H 1.1480 0.8386 0.6991 0.057 Uiso 0.544(16) 1 calc R U P A 1
C2S C 1.2571(13) 0.7273(10) 0.8131(9) 0.034(5) Uani 0.456(16) 1 d D U P A 2
H2S1 H 1.3192 0.7605 0.8402 0.041 Uiso 0.456(16) 1 calc R U P A 2
H2S2 H 1.2548 0.6800 0.8430 0.041 Uiso 0.456(16) 1 calc R U P A 2
C10 C 1.5579(5) 0.6669(4) 0.3404(3) 0.0217(13) Uani 1 1 d . . . . .
C11 C 1.5366(5) 0.6071(5) 0.2261(4) 0.0279(15) Uani 1 1 d . . . . .
C12 C 1.5306(6) 0.5433(5) 0.1782(4) 0.0365(18) Uani 1 1 d . . . . .
H12 H 1.5202 0.5533 0.1285 0.044 Uiso 1 1 calc R U . . .
C13 C 1.5398(7) 0.4662(5) 0.2039(4) 0.044(2) Uani 1 1 d . . . . .
H13 H 1.5353 0.4228 0.1717 0.052 Uiso 1 1 calc R U . . .
C14 C 1.5555(7) 0.4509(5) 0.2762(5) 0.0394(19) Uani 1 1 d . . . . .
H14 H 1.5625 0.3972 0.2930 0.047 Uiso 1 1 calc R U . . .
C15 C 1.5612(6) 0.5132(4) 0.3246(4) 0.0306(15) Uani 1 1 d . . . . .
H15 H 1.5706 0.5017 0.3738 0.037 Uiso 1 1 calc R U . . .
C16 C 1.5533(6) 0.5925(4) 0.3010(4) 0.0229(15) Uani 1 1 d . . . . .
C17 C 1.5485(5) 0.7318(4) 0.2955(4) 0.0225(14) Uani 1 1 d . . . . .
C22 C 1.5558(6) 0.8118(4) 0.3237(4) 0.0244(14) Uani 1 1 d . . . . .
C23 C 1.5421(6) 0.8826(5) 0.2845(4) 0.0364(17) Uani 1 1 d . . . . .
H23 H 1.5257 0.8809 0.2335 0.044 Uiso 1 1 calc R U . . .
C24 C 1.5522(7) 0.9552(5) 0.3194(5) 0.040(2) Uani 1 1 d . . . . .
H24 H 1.5414 1.0037 0.2927 0.048 Uiso 1 1 calc R U . . .
C25 C 1.5789(6) 0.9565(5) 0.3957(5) 0.0382(19) Uani 1 1 d . . . . .
H25 H 1.5889 1.0059 0.4211 0.046 Uiso 1 1 calc R U . . .
C26 C 1.5902(5) 0.8849(4) 0.4323(4) 0.0261(15) Uani 1 1 d . . . . .
H26 H 1.6084 0.8853 0.4834 0.031 Uiso 1 1 calc R U . . .
C30 C 1.3733(5) 0.6252(4) 0.4299(3) 0.0208(7) Uani 1 1 d . . . . .
C31 C 1.3201(5) 0.7517(4) 0.3851(4) 0.0238(14) Uani 1 1 d . . . . .
C32 C 1.3164(6) 0.8309(5) 0.3626(4) 0.0316(17) Uani 1 1 d . . . . .
H32 H 1.3810 0.8578 0.3650 0.038 Uiso 1 1 calc R U . . .
C33 C 1.2188(6) 0.8713(5) 0.3365(4) 0.0403(19) Uani 1 1 d . . . . .
H33 H 1.2176 0.9254 0.3214 0.048 Uiso 1 1 calc R U . . .
C34 C 1.1233(6) 0.8327(6) 0.3325(5) 0.047(2) Uani 1 1 d . . . . .
H34 H 1.0576 0.8612 0.3151 0.056 Uiso 1 1 calc R U . . .
C35 C 1.1227(6) 0.7559(6) 0.3528(5) 0.0383(19) Uani 1 1 d . . . . .
H35 H 1.0568 0.7300 0.3486 0.046 Uiso 1 1 calc R U . . .
C36 C 1.2219(6) 0.7129(5) 0.3807(5) 0.030(2) Uani 1 1 d . . . . .
C37 C 1.4076(8) 0.6983(4) 0.4149(6) 0.0208(7) Uani 1 1 d . . . . .
C42 C 1.6318(6) 0.5373(4) 0.5143(4) 0.0278(14) Uani 1 1 d . . . . .
H42 H 1.7043 0.5529 0.5235 0.033 Uiso 1 1 calc R U . . .
C43 C 1.6103(7) 0.4625(5) 0.5375(4) 0.0371(18) Uani 1 1 d . . . . .
H43 H 1.6673 0.4280 0.5628 0.044 Uiso 1 1 calc R U . . .
C44 C 1.5050(8) 0.4386(5) 0.5234(4) 0.043(2) Uani 1 1 d . . . . .
H44 H 1.4885 0.3874 0.5382 0.052 Uiso 1 1 calc R U . . .
C45 C 1.4254(7) 0.4903(4) 0.4878(4) 0.0365(17) Uani 1 1 d . . . . .
H45 H 1.3527 0.4749 0.4781 0.044 Uiso 1 1 calc R U . . .
C46 C 1.4492(6) 0.5649(4) 0.4657(3) 0.0263(14) Uani 1 1 d . . . . .
C50 C 1.7333(8) 0.7006(4) 0.4736(5) 0.0189(15) Uani 1 1 d . . . . .
C51 C 1.9408(7) 0.7099(5) 0.5115(4) 0.0215(18) Uani 1 1 d . . . . .
C52 C 1.9979(5) 0.6413(4) 0.5163(4) 0.0223(14) Uani 1 1 d . . . . .
H52 H 1.9634 0.5907 0.5066 0.027 Uiso 1 1 calc R U . . .
C53 C 2.1082(6) 0.6479(4) 0.5360(4) 0.0261(15) Uani 1 1 d . . . . .
H53 H 2.1518 0.6016 0.5411 0.031 Uiso 1 1 calc R U . . .
C54 C 2.1534(6) 0.7233(4) 0.5479(4) 0.0269(16) Uani 1 1 d . . . . .
C55 C 2.0956(7) 0.7919(5) 0.5418(5) 0.0299(18) Uani 1 1 d . . . . .
H55 H 2.1298 0.8426 0.5503 0.036 Uiso 1 1 calc R U . . .
C56 C 1.9840(7) 0.7854(5) 0.5226(5) 0.0249(19) Uani 1 1 d . . . . .
H56 H 1.9400 0.8315 0.5175 0.030 Uiso 1 1 calc R U . . .
C60 C 1.5757(5) 0.7424(4) 0.5412(4) 0.0217(13) Uani 1 1 d . . . . .
C61 C 1.5665(6) 0.7910(5) 0.6628(4) 0.0221(15) Uani 1 1 d . . . . .
C62 C 1.5904(6) 0.8721(4) 0.6767(4) 0.0270(14) Uani 1 1 d . . . . .
H62 H 1.6093 0.9045 0.6427 0.032 Uiso 1 1 calc R U . . .
C63 C 1.5860(6) 0.9043(4) 0.7402(4) 0.0308(15) Uani 1 1 d . . . . .
H63 H 1.6011 0.9593 0.7509 0.037 Uiso 1 1 calc R U . . .
C64 C 1.5592(5) 0.8547(4) 0.7881(3) 0.0248(14) Uani 1 1 d . . . . .
C65 C 1.5388(6) 0.7742(4) 0.7765(4) 0.0246(14) Uani 1 1 d . . . . .
H65 H 1.5231 0.7418 0.8118 0.030 Uiso 1 1 calc R U . . .
C66 C 1.5419(5) 0.7412(4) 0.7117(4) 0.0249(14) Uani 1 1 d . . . . .
H66 H 1.5274 0.6860 0.7014 0.030 Uiso 1 1 calc R U . . .
Cl2S Cl 1.1165(6) 0.8162(6) 0.8057(3) 0.056(2) Uani 0.544(16) 1 d D U P A 1
Cl1S Cl 1.2544(5) 0.7308(6) 0.7413(4) 0.066(2) Uani 0.544(16) 1 d D U P A 1
Cl3S Cl 1.1391(6) 0.7828(6) 0.7979(5) 0.0547(18) Uani 0.456(16) 1 d D U P A 2
Cl4S Cl 1.2744(6) 0.6957(5) 0.7323(3) 0.0409(19) Uani 0.456(16) 1 d D U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C50 1.987(10) . ?
Ir1 C60 1.997(7) . ?
Ir1 C10 2.066(6) . ?
Ir1 N2 2.068(6) . ?
Ir1 N1 2.077(6) . ?
Ir1 C37 2.087(10) . ?
O2 N5 1.219(10) . ?
O1 N5 1.228(9) . ?
N3 C50 1.169(12) . ?
N3 C51 1.429(10) . ?
N5 C54 1.478(10) . ?
Ir2 C60A 2.003(7) . ?
Ir2 C50A 2.010(11) . ?
Ir2 N1A 2.069(6) . ?
Ir2 C30A 2.075(11) . ?
Ir2 C10A 2.077(6) . ?
Ir2 N2A 2.079(5) . ?
P2S F8S 1.586(5) . ?
P2S F7S 1.588(5) . ?
P2S F9S 1.593(5) . ?
P2S F12S 1.607(5) . ?
P2S F11S 1.607(5) . ?
P2S F10S 1.611(4) . ?
O2A N5A 1.233(9) . ?
O1A N5A 1.228(8) . ?
N3A C50A 1.131(12) . ?
N3A C51A 1.390(10) . ?
N5A C54A 1.464(10) . ?
P1S F1S 1.589(5) . ?
P1S F3S 1.596(5) . ?
P1S F6S 1.597(4) . ?
P1S F2S 1.601(4) . ?
P1S F4S 1.608(4) . ?
P1S F5S 1.615(5) . ?
S1 C11 1.730(8) . ?
S1 C17 1.745(7) . ?
S1A C11A 1.733(9) . ?
S1A C27A 1.741(7) . ?
S2A C36A 1.733(10) . ?
S2A C40A 1.745(7) . ?
S2 C36 1.698(9) . ?
S2 C30 1.741(6) . ?
N4 C60 1.163(9) . ?
N4 C61 1.389(10) . ?
N4A C60A 1.150(9) . ?
N4A C61A 1.399(10) . ?
N2A C46A 1.343(8) . ?
N2A C42A 1.382(8) . ?
N1 C22 1.366(9) . ?
N1 C26 1.369(8) . ?
N1A C22A 1.318(9) . ?
N1A C26A 1.397(9) . ?
N2 C42 1.354(9) . ?
N2 C46 1.364(9) . ?
C10A C27A 1.361(10) . ?
C10A C16A 1.447(11) . ?
C11A C12A 1.407(11) . ?
C11A C16A 1.416(10) . ?
C12A C13A 1.339(13) . ?
C13A C14A 1.422(13) . ?
C14A C15A 1.379(11) . ?
C15A C16A 1.401(12) . ?
C22A C23A 1.398(10) . ?
C23A C24A 1.369(12) . ?
C24A C25A 1.361(12) . ?
C25A C26A 1.414(10) . ?
C26A C27A 1.421(12) . ?
C30A C40A 1.372(10) . ?
C30A C31A 1.451(12) . ?
C31A C32A 1.408(10) . ?
C31A C36A 1.426(11) . ?
C32A C33A 1.387(9) . ?
C33A C34A 1.390(11) . ?
C34A C35A 1.360(13) . ?
C35A C36A 1.405(12) . ?
C40A C42A 1.430(9) . ?
C42A C43A 1.395(10) . ?
C43A C44A 1.379(10) . ?
C44A C45A 1.379(11) . ?
C45A C46A 1.365(10) . ?
C51A C56A 1.396(12) . ?
C51A C52A 1.398(10) . ?
C52A C53A 1.381(10) . ?
C53A C54A 1.375(10) . ?
C54A C55A 1.393(10) . ?
C55A C56A 1.363(14) . ?
C61A C62A 1.376(10) . ?
C61A C66A 1.391(10) . ?
C62A C63A 1.380(9) . ?
C63A C64A 1.375(11) . ?
C64A C65A 1.383(11) . ?
C64A N6A 1.474(9) . ?
C65A C66A 1.399(10) . ?
O4 N6 1.229(8) . ?
O3 N6 1.208(8) . ?
O4A N6A 1.214(9) . ?
N6A O3A 1.225(9) . ?
N6 C64 1.490(8) . ?
C1S Cl1S 1.742(14) . ?
C1S Cl2S 1.754(14) . ?
C2S Cl4S 1.746(14) . ?
C2S Cl3S 1.753(14) . ?
C10 C17 1.376(10) . ?
C10 C16 1.454(9) . ?
C11 C12 1.406(10) . ?
C11 C16 1.430(9) . ?
C12 C13 1.374(13) . ?
C13 C14 1.384(12) . ?
C14 C15 1.392(10) . ?
C15 C16 1.395(11) . ?
C17 C22 1.436(11) . ?
C22 C23 1.390(10) . ?
C23 C24 1.376(12) . ?
C24 C25 1.420(12) . ?
C25 C26 1.377(10) . ?
C30 C37 1.367(9) . ?
C30 C46 1.435(9) . ?
C31 C32 1.391(11) . ?
C31 C36 1.425(10) . ?
C31 C37 1.426(12) . ?
C32 C33 1.396(10) . ?
C33 C34 1.394(12) . ?
C34 C35 1.345(14) . ?
C35 C36 1.437(12) . ?
C42 C43 1.389(10) . ?
C43 C44 1.384(12) . ?
C44 C45 1.365(12) . ?
C45 C46 1.388(10) . ?
C51 C52 1.358(10) . ?
C51 C56 1.372(11) . ?
C52 C53 1.384(10) . ?
C53 C54 1.381(10) . ?
C54 C55 1.360(11) . ?
C55 C56 1.400(12) . ?
C61 C66 1.382(10) . ?
C61 C62 1.398(10) . ?
C62 C63 1.370(9) . ?
C63 C64 1.378(10) . ?
C64 C65 1.377(10) . ?
C65 C66 1.393(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
C50 Ir1 C60 92.6(3) . . ?
C50 Ir1 C10 92.6(3) . . ?
C60 Ir1 C10 174.1(3) . . ?
C50 Ir1 N2 97.8(3) . . ?
C60 Ir1 N2 87.7(2) . . ?
C10 Ir1 N2 94.3(2) . . ?
C50 Ir1 N1 89.0(2) . . ?
C60 Ir1 N1 97.5(2) . . ?
C10 Ir1 N1 79.8(2) . . ?
N2 Ir1 N1 171.3(2) . . ?
C50 Ir1 C37 177.2(2) . . ?
C60 Ir1 C37 88.0(3) . . ?
C10 Ir1 C37 86.9(3) . . ?
N2 Ir1 C37 79.6(3) . . ?
N1 Ir1 C37 93.6(3) . . ?
C50 N3 C51 178.4(7) . . ?
O2 N5 O1 124.8(8) . . ?
O2 N5 C54 116.8(7) . . ?
O1 N5 C54 118.3(7) . . ?
C60A Ir2 C50A 91.4(3) . . ?
C60A Ir2 N1A 98.2(2) . . ?
C50A Ir2 N1A 90.0(3) . . ?
C60A Ir2 C30A 90.3(3) . . ?
C50A Ir2 C30A 176.3(3) . . ?
N1A Ir2 C30A 93.0(3) . . ?
C60A Ir2 C10A 176.5(3) . . ?
C50A Ir2 C10A 91.8(3) . . ?
N1A Ir2 C10A 80.3(2) . . ?
C30A Ir2 C10A 86.6(3) . . ?
C60A Ir2 N2A 86.8(2) . . ?
C50A Ir2 N2A 96.4(3) . . ?
N1A Ir2 N2A 171.8(2) . . ?
C30A Ir2 N2A 80.4(3) . . ?
C10A Ir2 N2A 94.2(2) . . ?
F8S P2S F7S 90.2(3) . . ?
F8S P2S F9S 90.9(3) . . ?
F7S P2S F9S 90.4(3) . . ?
F8S P2S F12S 90.3(3) . . ?
F7S P2S F12S 179.5(3) . . ?
F9S P2S F12S 89.8(2) . . ?
F8S P2S F11S 178.6(3) . . ?
F7S P2S F11S 90.8(3) . . ?
F9S P2S F11S 90.1(3) . . ?
F12S P2S F11S 88.8(2) . . ?
F8S P2S F10S 90.2(3) . . ?
F7S P2S F10S 90.1(3) . . ?
F9S P2S F10S 178.7(3) . . ?
F12S P2S F10S 89.6(3) . . ?
F11S P2S F10S 88.7(3) . . ?
C50A N3A C51A 178.1(7) . . ?
O1A N5A O2A 121.9(7) . . ?
O1A N5A C54A 118.6(6) . . ?
O2A N5A C54A 119.4(7) . . ?
F1S P1S F3S 90.3(3) . . ?
F1S P1S F6S 90.4(3) . . ?
F3S P1S F6S 90.0(2) . . ?
F1S P1S F2S 90.3(3) . . ?
F3S P1S F2S 90.1(3) . . ?
F6S P1S F2S 179.3(3) . . ?
F1S P1S F4S 90.1(3) . . ?
F3S P1S F4S 179.6(3) . . ?
F6S P1S F4S 90.1(2) . . ?
F2S P1S F4S 89.7(2) . . ?
F1S P1S F5S 179.3(3) . . ?
F3S P1S F5S 90.3(3) . . ?
F6S P1S F5S 89.8(2) . . ?
F2S P1S F5S 89.5(3) . . ?
F4S P1S F5S 89.3(2) . . ?
C11 S1 C17 90.3(3) . . ?
C11A S1A C27A 90.2(4) . . ?
C36A S2A C40A 89.6(4) . . ?
C36 S2 C30 89.1(4) . . ?
C60 N4 C61 174.6(7) . . ?
C60A N4A C61A 174.6(8) . . ?
C46A N2A C42A 119.2(6) . . ?
C46A N2A Ir2 126.6(5) . . ?
C42A N2A Ir2 114.1(4) . . ?
C22 N1 C26 119.6(6) . . ?
C22 N1 Ir1 115.5(4) . . ?
C26 N1 Ir1 124.8(5) . . ?
C22A N1A C26A 119.3(6) . . ?
C22A N1A Ir2 126.8(5) . . ?
C26A N1A Ir2 113.6(5) . . ?
C42 N2 C46 118.3(6) . . ?
C42 N2 Ir1 125.8(5) . . ?
C46 N2 Ir1 115.9(4) . . ?
C27A C10A C16A 111.1(6) . . ?
C27A C10A Ir2 111.5(5) . . ?
C16A C10A Ir2 137.4(5) . . ?
C12A C11A C16A 120.9(8) . . ?
C12A C11A S1A 126.8(7) . . ?
C16A C11A S1A 112.3(6) . . ?
C13A C12A C11A 120.5(8) . . ?
C12A C13A C14A 120.5(8) . . ?
C15A C14A C13A 119.1(9) . . ?
C14A C15A C16A 122.0(8) . . ?
C15A C16A C11A 116.9(7) . . ?
C15A C16A C10A 131.4(7) . . ?
C11A C16A C10A 111.7(7) . . ?
N1A C22A C23A 122.8(7) . . ?
C24A C23A C22A 118.6(8) . . ?
C25A C24A C23A 120.2(8) . . ?
C24A C25A C26A 120.2(8) . . ?
N1A C26A C25A 118.7(7) . . ?
N1A C26A C27A 113.8(6) . . ?
C25A C26A C27A 127.5(7) . . ?
C10A C27A C26A 120.3(7) . . ?
C10A C27A S1A 114.7(6) . . ?
C26A C27A S1A 125.0(6) . . ?
C40A C30A C31A 110.7(8) . . ?
C40A C30A Ir2 111.4(6) . . ?
C31A C30A Ir2 137.9(6) . . ?
C32A C31A C36A 118.0(7) . . ?
C32A C31A C30A 130.9(7) . . ?
C36A C31A C30A 111.1(7) . . ?
C33A C32A C31A 120.2(7) . . ?
C32A C33A C34A 120.9(7) . . ?
C35A C34A C33A 120.4(7) . . ?
C34A C35A C36A 120.4(8) . . ?
C35A C36A C31A 120.1(8) . . ?
C35A C36A S2A 126.7(7) . . ?
C31A C36A S2A 113.2(6) . . ?
C30A C40A C42A 120.1(7) . . ?
C30A C40A S2A 115.4(6) . . ?
C42A C40A S2A 124.5(5) . . ?
N2A C42A C43A 119.0(6) . . ?
N2A C42A C40A 114.0(6) . . ?
C43A C42A C40A 127.0(6) . . ?
C44A C43A C42A 120.7(7) . . ?
C43A C44A C45A 119.0(7) . . ?
C46A C45A C44A 119.3(7) . . ?
N2A C46A C45A 122.8(7) . . ?
N3A C50A Ir2 178.4(6) . . ?
N3A C51A C56A 119.9(8) . . ?
N3A C51A C52A 118.9(7) . . ?
C56A C51A C52A 121.1(8) . . ?
C53A C52A C51A 119.2(7) . . ?
C54A C53A C52A 118.8(6) . . ?
C53A C54A C55A 122.3(7) . . ?
C53A C54A N5A 119.1(6) . . ?
C55A C54A N5A 118.5(7) . . ?
C56A C55A C54A 119.2(7) . . ?
C55A C56A C51A 119.3(8) . . ?
N4A C60A Ir2 171.1(6) . . ?
C62A C61A C66A 122.9(7) . . ?
C62A C61A N4A 120.0(7) . . ?
C66A C61A N4A 117.1(6) . . ?
C61A C62A C63A 118.7(7) . . ?
C64A C63A C62A 118.7(7) . . ?
C63A C64A C65A 123.6(7) . . ?
C63A C64A N6A 119.3(7) . . ?
C65A C64A N6A 117.1(7) . . ?
C64A C65A C66A 117.7(7) . . ?
C61A C66A C65A 118.4(6) . . ?
O4A N6A O3A 124.5(7) . . ?
O4A N6A C64A 118.3(7) . . ?
O3A N6A C64A 117.2(7) . . ?
O3 N6 O4 124.0(6) . . ?
O3 N6 C64 118.0(6) . . ?
O4 N6 C64 118.0(6) . . ?
Cl1S C1S Cl2S 111.8(9) . . ?
Cl4S C2S Cl3S 111.8(9) . . ?
C17 C10 C16 110.9(6) . . ?
C17 C10 Ir1 111.2(5) . . ?
C16 C10 Ir1 137.9(5) . . ?
C12 C11 C16 120.6(7) . . ?
C12 C11 S1 126.6(6) . . ?
C16 C11 S1 112.7(5) . . ?
C13 C12 C11 119.2(7) . . ?
C12 C13 C14 120.9(7) . . ?
C13 C14 C15 120.9(8) . . ?
C14 C15 C16 120.2(7) . . ?
C15 C16 C11 118.1(6) . . ?
C15 C16 C10 130.6(6) . . ?
C11 C16 C10 111.2(6) . . ?
C10 C17 C22 120.5(6) . . ?
C10 C17 S1 114.8(5) . . ?
C22 C17 S1 124.6(5) . . ?
N1 C22 C23 120.6(7) . . ?
N1 C22 C17 112.5(6) . . ?
C23 C22 C17 126.9(7) . . ?
C24 C23 C22 120.2(8) . . ?
C23 C24 C25 119.1(7) . . ?
C26 C25 C24 118.7(7) . . ?
N1 C26 C25 121.6(7) . . ?
C37 C30 C46 120.3(7) . . ?
C37 C30 S2 114.8(6) . . ?
C46 C30 S2 124.7(5) . . ?
C32 C31 C36 118.3(7) . . ?
C32 C31 C37 131.7(7) . . ?
C36 C31 C37 109.9(7) . . ?
C31 C32 C33 120.7(7) . . ?
C34 C33 C32 120.5(8) . . ?
C35 C34 C33 121.0(7) . . ?
C34 C35 C36 120.0(7) . . ?
C31 C36 C35 119.6(8) . . ?
C31 C36 S2 114.6(6) . . ?
C35 C36 S2 125.8(7) . . ?
C30 C37 C31 111.5(8) . . ?
C30 C37 Ir1 111.1(6) . . ?
C31 C37 Ir1 137.3(6) . . ?
N2 C42 C43 122.1(7) . . ?
C44 C43 C42 119.4(7) . . ?
C45 C44 C43 118.5(7) . . ?
C44 C45 C46 120.9(8) . . ?
N2 C46 C45 120.8(7) . . ?
N2 C46 C30 112.9(6) . . ?
C45 C46 C30 126.2(7) . . ?
N3 C50 Ir1 176.6(5) . . ?
C52 C51 C56 124.9(8) . . ?
C52 C51 N3 117.8(7) . . ?
C56 C51 N3 117.2(7) . . ?
C51 C52 C53 117.5(7) . . ?
C54 C53 C52 118.5(7) . . ?
C55 C54 C53 123.7(8) . . ?
C55 C54 N5 118.3(7) . . ?
C53 C54 N5 118.1(7) . . ?
C54 C55 C56 118.0(7) . . ?
C51 C56 C55 117.4(8) . . ?
N4 C60 Ir1 174.8(6) . . ?
C66 C61 N4 120.5(7) . . ?
C66 C61 C62 122.5(7) . . ?
N4 C61 C62 117.0(7) . . ?
C63 C62 C61 119.0(7) . . ?
C62 C63 C64 118.3(6) . . ?
C65 C64 C63 123.6(6) . . ?
C65 C64 N6 118.7(6) . . ?
C63 C64 N6 117.6(6) . . ?
C64 C65 C66 118.4(6) . . ?
C61 C66 C65 118.2(6) . . ?

_refine_diff_density_max         1.582
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.097

