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

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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1046498'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H30 Cl2 Ir N2 P S'
_chemical_formula_sum            'C37 H30 Cl2 Ir N2 P S'
_chemical_formula_weight         828.76

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   P-1
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6220(9)
_cell_length_b                   11.1463(10)
_cell_length_c                   16.4843(15)
_cell_angle_alpha                92.508(2)
_cell_angle_beta                 105.399(2)
_cell_angle_gamma                109.514(2)
_cell_volume                     1589.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    20827
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      27.32

_exptl_crystal_description       parallelopiped
_exptl_crystal_colour            brown-green
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    4.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_T_max  0.270
_exptl_absorpt_process_details   'Sadabs(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20827
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.32
_reflns_number_total             6990
_reflns_number_gt                6208
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0357P)²+4.2935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6990
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.472465(19) 0.878785(17) 0.265165(11) 0.01440(6) Uani 1 1 d . . .
Cl1 Cl 0.34716(12) 0.98289(11) 0.16491(7) 0.0191(2) Uani 1 1 d . . .
Cl2 Cl 0.60809(13) 0.79871(12) 0.37770(7) 0.0219(2) Uani 1 1 d . . .
S1 S 0.70436(12) 1.06118(11) 0.27279(7) 0.0168(2) Uani 1 1 d . . .
P1 P 0.47671(13) 0.74630(11) 0.15353(7) 0.0148(2) Uani 1 1 d . . .
N1 N 0.4528(4) 0.9984(4) 0.3551(2) 0.0172(8) Uani 1 1 d . . .
N2 N 0.3314(4) 0.9659(4) 0.3790(3) 0.0209(8) Uani 1 1 d . . .
C1 C 0.2742(5) 0.7684(4) 0.2864(3) 0.0174(9) Uani 1 1 d . . .
C2 C 0.1779(6) 0.6399(5) 0.2605(3) 0.0229(10) Uani 1 1 d . . .
H2A H 0.2030 0.5869 0.2262 0.027 Uiso 1 1 calc R . .
C3 C 0.0441(6) 0.5895(5) 0.2854(3) 0.0274(11) Uani 1 1 d . . .
H3A H -0.0191 0.5038 0.2664 0.033 Uiso 1 1 calc R . .
C4 C 0.0033(6) 0.6644(5) 0.3379(3) 0.0274(11) Uani 1 1 d . . .
H4A H -0.0875 0.6298 0.3525 0.033 Uiso 1 1 calc R . .
C5 C 0.0992(6) 0.7907(5) 0.3682(3) 0.0259(11) Uani 1 1 d . . .
H5A H 0.0755 0.8419 0.4044 0.031 Uiso 1 1 calc R . .
C6 C 0.2333(5) 0.8401(5) 0.3429(3) 0.0208(10) Uani 1 1 d . . .
C7 C 0.5653(5) 1.1225(5) 0.3877(3) 0.0188(9) Uani 1 1 d . . .
C8 C 0.5532(6) 1.2012(5) 0.4514(3) 0.0239(10) Uani 1 1 d . . .
H8A H 0.4715 1.1725 0.4744 0.029 Uiso 1 1 calc R . .
C9 C 0.6652(6) 1.3229(5) 0.4801(3) 0.0267(11) Uani 1 1 d . . .
H9A H 0.6585 1.3759 0.5229 0.032 Uiso 1 1 calc R . .
C10 C 0.7859(6) 1.3663(5) 0.4462(3) 0.0265(11) Uani 1 1 d . . .
H10A H 0.8597 1.4484 0.4659 0.032 Uiso 1 1 calc R . .
C11 C 0.7977(5) 1.2877(5) 0.3825(3) 0.0223(10) Uani 1 1 d . . .
H11A H 0.8786 1.3178 0.3590 0.027 Uiso 1 1 calc R . .
C12 C 0.6881(5) 1.1631(4) 0.3535(3) 0.0169(9) Uani 1 1 d . . .
C13 C 0.8796(5) 1.0301(5) 0.3293(3) 0.0221(10) Uani 1 1 d . . .
H13B H 0.8682 0.9998 0.3822 0.026 Uiso 1 1 calc R . .
H13A H 0.8900 0.9627 0.2948 0.026 Uiso 1 1 calc R . .
C14 C 1.0234(5) 1.1478(5) 0.3482(3) 0.0215(10) Uani 1 1 d . . .
C15 C 1.0750(6) 1.2024(5) 0.2823(3) 0.0274(11) Uani 1 1 d . . .
H15A H 1.0220 1.1639 0.2263 0.033 Uiso 1 1 calc R . .
C16 C 1.2034(6) 1.3127(6) 0.2991(3) 0.0299(12) Uani 1 1 d . . .
H16A H 1.2367 1.3481 0.2545 0.036 Uiso 1 1 calc R . .
C17 C 1.2836(6) 1.3717(5) 0.3821(3) 0.0284(11) Uani 1 1 d . . .
H17A H 1.3702 1.4465 0.3931 0.034 Uiso 1 1 calc R . .
C18 C 1.2346(6) 1.3190(5) 0.4482(3) 0.0276(11) Uani 1 1 d . . .
H18A H 1.2876 1.3584 0.5040 0.033 Uiso 1 1 calc R . .
C19 C 1.1046(6) 1.2058(5) 0.4309(3) 0.0258(11) Uani 1 1 d . . .
H19A H 1.0727 1.1693 0.4755 0.031 Uiso 1 1 calc R . .
C20 C 0.3250(5) 0.7239(5) 0.0543(3) 0.0190(9) Uani 1 1 d . . .
C21 C 0.1738(5) 0.6985(4) 0.0575(3) 0.0206(10) Uani 1 1 d . . .
H21A H 0.1551 0.7031 0.1098 0.025 Uiso 1 1 calc R . .
C22 C 0.0521(5) 0.6663(5) -0.0169(3) 0.0246(11) Uani 1 1 d . . .
H22A H -0.0480 0.6483 -0.0141 0.030 Uiso 1 1 calc R . .
C23 C 0.0785(6) 0.6610(5) -0.0947(3) 0.0276(11) Uani 1 1 d . . .
H23A H -0.0039 0.6384 -0.1443 0.033 Uiso 1 1 calc R . .
C24 C 0.2271(6) 0.6891(6) -0.0992(3) 0.0316(12) Uani 1 1 d . . .
H24A H 0.2451 0.6867 -0.1519 0.038 Uiso 1 1 calc R . .
C25 C 0.3497(6) 0.7209(5) -0.0249(3) 0.0272(11) Uani 1 1 d . . .
H25A H 0.4496 0.7404 -0.0283 0.033 Uiso 1 1 calc R . .
C26 C 0.6549(5) 0.8166(4) 0.1251(3) 0.0174(9) Uani 1 1 d . . .
C27 C 0.6762(5) 0.9259(5) 0.0854(3) 0.0202(10) Uani 1 1 d . . .
H27A H 0.5976 0.9590 0.0707 0.024 Uiso 1 1 calc R . .
C28 C 0.8147(5) 0.9864(5) 0.0674(3) 0.0230(10) Uani 1 1 d . . .
H28A H 0.8268 1.0577 0.0390 0.028 Uiso 1 1 calc R . .
C29 C 0.9336(6) 0.9403(5) 0.0919(3) 0.0254(11) Uani 1 1 d . . .
H29A H 1.0265 0.9813 0.0806 0.030 Uiso 1 1 calc R . .
C30 C 0.9155(5) 0.8332(5) 0.1333(3) 0.0256(11) Uani 1 1 d . . .
H30A H 0.9969 0.8038 0.1509 0.031 Uiso 1 1 calc R . .
C31 C 0.7764(5) 0.7698(5) 0.1486(3) 0.0203(10) Uani 1 1 d . . .
H31A H 0.7634 0.6959 0.1744 0.024 Uiso 1 1 calc R . .
C32 C 0.4628(5) 0.5798(4) 0.1633(3) 0.0171(9) Uani 1 1 d . . .
C33 C 0.5481(6) 0.5509(5) 0.2365(3) 0.0244(10) Uani 1 1 d . . .
H33A H 0.6077 0.6157 0.2823 0.029 Uiso 1 1 calc R . .
C34 C 0.5456(6) 0.4258(5) 0.2425(4) 0.0261(11) Uani 1 1 d . . .
H34A H 0.6054 0.4082 0.2915 0.031 Uiso 1 1 calc R . .
C35 C 0.4553(6) 0.3288(5) 0.1764(4) 0.0283(11) Uani 1 1 d . . .
H35A H 0.4522 0.2452 0.1811 0.034 Uiso 1 1 calc R . .
C36 C 0.3689(6) 0.3551(5) 0.1026(4) 0.0296(12) Uani 1 1 d . . .
H36A H 0.3077 0.2893 0.0577 0.035 Uiso 1 1 calc R . .
C37 C 0.3737(5) 0.4805(5) 0.0956(3) 0.0246(11) Uani 1 1 d . . .
H37A H 0.3172 0.4982 0.0454 0.029 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.025(4) . ?
Ir1 N1 2.038(4) . ?
Ir1 P1 2.3262(11) . ?
Ir1 Cl1 2.3613(11) . ?
Ir1 Cl2 2.3619(11) . ?
Ir1 S1 2.4343(11) . ?
S1 C12 1.783(5) . ?
S1 C13 1.848(4) . ?
P1 C20 1.823(5) . ?
P1 C26 1.826(5) . ?
P1 C32 1.833(5) . ?
N1 N2 1.275(5) . ?
N1 C7 1.414(6) . ?
N2 C6 1.398(6) . ?
C1 C2 1.393(7) . ?
C1 C6 1.414(7) . ?
C2 C3 1.400(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.392(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.404(7) . ?
C5 H5A 0.9300 . ?
C7 C8 1.392(6) . ?
C7 C12 1.392(7) . ?
C8 C9 1.386(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.374(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.390(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.401(7) . ?
C11 H11A 0.9300 . ?
C13 C14 1.501(7) . ?
C13 H13B 0.9700 . ?
C13 H13A 0.9700 . ?
C14 C19 1.381(7) . ?
C14 C15 1.392(7) . ?
C15 C16 1.374(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.386(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.378(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.401(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C25 1.389(7) . ?
C20 C21 1.402(6) . ?
C21 C22 1.386(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.375(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.381(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.390(7) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.388(7) . ?
C26 C31 1.406(6) . ?
C27 C28 1.394(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.380(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.383(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.384(7) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.385(7) . ?
C32 C37 1.399(7) . ?
C33 C34 1.395(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.371(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.383(8) . ?
C35 H35A 0.9300 . ?
C36 C37 1.393(7) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?

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
C1 Ir1 N1 78.27(17) . . ?
C1 Ir1 P1 100.30(14) . . ?
N1 Ir1 P1 174.67(10) . . ?
C1 Ir1 Cl1 93.53(13) . . ?
N1 Ir1 Cl1 85.85(11) . . ?
P1 Ir1 Cl1 89.13(4) . . ?
C1 Ir1 Cl2 88.11(13) . . ?
N1 Ir1 Cl2 87.57(11) . . ?
P1 Ir1 Cl2 97.54(4) . . ?
Cl1 Ir1 Cl2 172.74(4) . . ?
C1 Ir1 S1 161.32(13) . . ?
N1 Ir1 S1 83.07(11) . . ?
P1 Ir1 S1 98.21(4) . . ?
Cl1 Ir1 S1 84.26(4) . . ?
Cl2 Ir1 S1 91.93(4) . . ?
C12 S1 C13 101.5(2) . . ?
C12 S1 Ir1 96.36(16) . . ?
C13 S1 Ir1 110.84(17) . . ?
C20 P1 C26 103.8(2) . . ?
C20 P1 C32 101.2(2) . . ?
C26 P1 C32 103.7(2) . . ?
C20 P1 Ir1 114.82(15) . . ?
C26 P1 Ir1 110.48(15) . . ?
C32 P1 Ir1 120.94(15) . . ?
N2 N1 C7 117.9(4) . . ?
N2 N1 Ir1 120.0(3) . . ?
C7 N1 Ir1 121.9(3) . . ?
N1 N2 C6 111.1(4) . . ?
C2 C1 C6 115.9(4) . . ?
C2 C1 Ir1 133.9(4) . . ?
C6 C1 Ir1 110.1(3) . . ?
C1 C2 C3 121.0(5) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 118.6(5) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
N2 C6 C5 116.5(4) . . ?
N2 C6 C1 119.9(4) . . ?
C5 C6 C1 123.5(4) . . ?
C8 C7 C12 121.3(4) . . ?
C8 C7 N1 121.2(4) . . ?
C12 C7 N1 117.5(4) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C7 C12 C11 118.5(4) . . ?
C7 C12 S1 121.1(3) . . ?
C11 C12 S1 120.4(4) . . ?
C14 C13 S1 112.5(3) . . ?
C14 C13 H13B 109.1 . . ?
S1 C13 H13B 109.1 . . ?
C14 C13 H13A 109.1 . . ?
S1 C13 H13A 109.1 . . ?
H13B C13 H13A 107.8 . . ?
C19 C14 C15 118.7(5) . . ?
C19 C14 C13 120.7(5) . . ?
C15 C14 C13 120.5(4) . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 119.6(5) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C14 C19 C18 120.7(5) . . ?
C14 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C25 C20 C21 118.3(4) . . ?
C25 C20 P1 123.1(3) . . ?
C21 C20 P1 118.5(4) . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C20 C25 C24 120.9(5) . . ?
C20 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C27 C26 C31 118.9(4) . . ?
C27 C26 P1 119.1(3) . . ?
C31 C26 P1 121.8(4) . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C26 120.1(5) . . ?
C30 C31 H31A 119.9 . . ?
C26 C31 H31A 119.9 . . ?
C33 C32 C37 118.5(4) . . ?
C33 C32 P1 120.4(4) . . ?
C37 C32 P1 121.1(4) . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C35 C34 C33 120.2(5) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C37 119.9(5) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C36 C37 C32 120.5(5) . . ?
C36 C37 H37A 119.7 . . ?
C32 C37 H37A 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ir1 S1 C12 3.9(4) . . . . ?
N1 Ir1 S1 C12 1.41(17) . . . . ?
P1 Ir1 S1 C12 176.19(14) . . . . ?
Cl1 Ir1 S1 C12 87.90(15) . . . . ?
Cl2 Ir1 S1 C12 -85.91(15) . . . . ?
C1 Ir1 S1 C13 108.8(4) . . . . ?
N1 Ir1 S1 C13 106.3(2) . . . . ?
P1 Ir1 S1 C13 -78.87(18) . . . . ?
Cl1 Ir1 S1 C13 -167.16(18) . . . . ?
Cl2 Ir1 S1 C13 19.03(18) . . . . ?
C1 Ir1 P1 C20 67.5(2) . . . . ?
N1 Ir1 P1 C20 -6.4(12) . . . . ?
Cl1 Ir1 P1 C20 -25.91(18) . . . . ?
Cl2 Ir1 P1 C20 156.96(18) . . . . ?
S1 Ir1 P1 C20 -109.98(18) . . . . ?
C1 Ir1 P1 C26 -175.6(2) . . . . ?
N1 Ir1 P1 C26 110.5(12) . . . . ?
Cl1 Ir1 P1 C26 91.02(17) . . . . ?
Cl2 Ir1 P1 C26 -86.11(17) . . . . ?
S1 Ir1 P1 C26 6.95(17) . . . . ?
C1 Ir1 P1 C32 -54.2(2) . . . . ?
N1 Ir1 P1 C32 -128.2(12) . . . . ?
Cl1 Ir1 P1 C32 -147.68(17) . . . . ?
Cl2 Ir1 P1 C32 35.19(17) . . . . ?
S1 Ir1 P1 C32 128.25(17) . . . . ?
C1 Ir1 N1 N2 -6.7(3) . . . . ?
P1 Ir1 N1 N2 68.2(13) . . . . ?
Cl1 Ir1 N1 N2 87.8(3) . . . . ?
Cl2 Ir1 N1 N2 -95.3(3) . . . . ?
S1 Ir1 N1 N2 172.5(3) . . . . ?
C1 Ir1 N1 C7 178.4(4) . . . . ?
P1 Ir1 N1 C7 -106.7(12) . . . . ?
Cl1 Ir1 N1 C7 -87.1(3) . . . . ?
Cl2 Ir1 N1 C7 89.8(3) . . . . ?
S1 Ir1 N1 C7 -2.4(3) . . . . ?
C7 N1 N2 C6 -178.7(4) . . . . ?
Ir1 N1 N2 C6 6.2(5) . . . . ?
N1 Ir1 C1 C2 -171.8(5) . . . . ?
P1 Ir1 C1 C2 13.5(5) . . . . ?
Cl1 Ir1 C1 C2 103.2(5) . . . . ?
Cl2 Ir1 C1 C2 -83.8(5) . . . . ?
S1 Ir1 C1 C2 -174.3(3) . . . . ?
N1 Ir1 C1 C6 5.0(3) . . . . ?
P1 Ir1 C1 C6 -169.8(3) . . . . ?
Cl1 Ir1 C1 C6 -80.0(3) . . . . ?
Cl2 Ir1 C1 C6 92.9(3) . . . . ?
S1 Ir1 C1 C6 2.5(6) . . . . ?
C6 C1 C2 C3 4.0(7) . . . . ?
Ir1 C1 C2 C3 -179.4(4) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
N1 N2 C6 C5 176.7(4) . . . . ?
N1 N2 C6 C1 -1.3(6) . . . . ?
C4 C5 C6 N2 -176.4(4) . . . . ?
C4 C5 C6 C1 1.6(8) . . . . ?
C2 C1 C6 N2 173.6(4) . . . . ?
Ir1 C1 C6 N2 -3.8(6) . . . . ?
C2 C1 C6 C5 -4.3(7) . . . . ?
Ir1 C1 C6 C5 178.3(4) . . . . ?
N2 N1 C7 C8 7.5(6) . . . . ?
Ir1 N1 C7 C8 -177.5(3) . . . . ?
N2 N1 C7 C12 -172.3(4) . . . . ?
Ir1 N1 C7 C12 2.7(6) . . . . ?
C12 C7 C8 C9 1.0(7) . . . . ?
N1 C7 C8 C9 -178.9(4) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
C8 C9 C10 C11 -0.4(8) . . . . ?
C9 C10 C11 C12 -1.0(7) . . . . ?
C8 C7 C12 C11 -2.3(7) . . . . ?
N1 C7 C12 C11 177.5(4) . . . . ?
C8 C7 C12 S1 179.2(4) . . . . ?
N1 C7 C12 S1 -1.0(6) . . . . ?
C10 C11 C12 C7 2.3(7) . . . . ?
C10 C11 C12 S1 -179.1(4) . . . . ?
C13 S1 C12 C7 -113.5(4) . . . . ?
Ir1 S1 C12 C7 -0.7(4) . . . . ?
C13 S1 C12 C11 68.0(4) . . . . ?
Ir1 S1 C12 C11 -179.2(4) . . . . ?
C12 S1 C13 C14 -69.0(4) . . . . ?
Ir1 S1 C13 C14 -170.5(3) . . . . ?
S1 C13 C14 C19 112.7(5) . . . . ?
S1 C13 C14 C15 -65.5(5) . . . . ?
C19 C14 C15 C16 -0.6(7) . . . . ?
C13 C14 C15 C16 177.7(5) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C15 C14 C19 C18 1.3(7) . . . . ?
C13 C14 C19 C18 -176.9(4) . . . . ?
C17 C18 C19 C14 -1.2(7) . . . . ?
C26 P1 C20 C25 19.4(5) . . . . ?
C32 P1 C20 C25 -88.0(5) . . . . ?
Ir1 P1 C20 C25 140.0(4) . . . . ?
C26 P1 C20 C21 -165.9(4) . . . . ?
C32 P1 C20 C21 86.8(4) . . . . ?
Ir1 P1 C20 C21 -45.2(4) . . . . ?
C25 C20 C21 C22 2.4(7) . . . . ?
P1 C20 C21 C22 -172.6(4) . . . . ?
C20 C21 C22 C23 -1.0(8) . . . . ?
C21 C22 C23 C24 -0.7(8) . . . . ?
C22 C23 C24 C25 1.0(9) . . . . ?
C21 C20 C25 C24 -2.2(8) . . . . ?
P1 C20 C25 C24 172.6(4) . . . . ?
C23 C24 C25 C20 0.5(9) . . . . ?
C20 P1 C26 C27 53.2(4) . . . . ?
C32 P1 C26 C27 158.6(4) . . . . ?
Ir1 P1 C26 C27 -70.4(4) . . . . ?
C20 P1 C26 C31 -132.2(4) . . . . ?
C32 P1 C26 C31 -26.8(4) . . . . ?
Ir1 P1 C26 C31 104.2(4) . . . . ?
C31 C26 C27 C28 1.5(7) . . . . ?
P1 C26 C27 C28 176.2(4) . . . . ?
C26 C27 C28 C29 -2.4(7) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C28 C29 C30 C31 1.6(8) . . . . ?
C29 C30 C31 C26 -2.5(7) . . . . ?
C27 C26 C31 C30 0.9(7) . . . . ?
P1 C26 C31 C30 -173.6(4) . . . . ?
C20 P1 C32 C33 -172.6(4) . . . . ?
C26 P1 C32 C33 80.1(4) . . . . ?
Ir1 P1 C32 C33 -44.5(4) . . . . ?
C20 P1 C32 C37 11.3(4) . . . . ?
C26 P1 C32 C37 -96.1(4) . . . . ?
Ir1 P1 C32 C37 139.4(3) . . . . ?
C37 C32 C33 C34 0.3(7) . . . . ?
P1 C32 C33 C34 -176.0(4) . . . . ?
C32 C33 C34 C35 -1.6(8) . . . . ?
C33 C34 C35 C36 1.5(8) . . . . ?
C34 C35 C36 C37 0.0(8) . . . . ?
C35 C36 C37 C32 -1.3(8) . . . . ?
C33 C32 C37 C36 1.2(7) . . . . ?
P1 C32 C37 C36 177.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.32
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         2.935
_refine_diff_density_min         -2.647
_refine_diff_density_rms         0.158
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1046499'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H38 Cl Ir N2 P2 S, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H42 Cl5 Ir N2 P2 S'
_chemical_formula_weight         1134.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmc2(1)
_symmetry_space_group_name_Hall  C2c-2
_symmetry_Int_Tables_number      36

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

_cell_length_a                   14.995(10)
_cell_length_b                   18.277(12)
_cell_length_c                   17.451(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4783(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    34021
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      30.0

_exptl_crystal_description       Parallelopiped
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    3.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_process_details   'Sadabs(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34021
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         30.00
_reflns_number_total             7084
_reflns_number_gt                6860
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0328P)²+1.8808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.125(5)
_refine_ls_number_reflns         7084
_refine_ls_number_parameters     310
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.0000 0.034630(6) 0.409151(8) 0.01417(4) Uani 1 2 d S . .
Cl1 Cl 0.0000 0.00607(7) 0.27451(7) 0.0232(3) Uani 1 2 d S . .
S1 S 0.0000 0.16992(5) 0.40360(12) 0.0194(2) Uani 1 2 d S . .
P1 P 0.15902(5) 0.03323(3) 0.40198(10) 0.0185(2) Uani 1 1 d . . .
N1 N 0.0000 0.05070(19) 0.5215(2) 0.0166(7) Uani 1 2 d S . .
N2 N 0.0000 -0.0043(3) 0.5695(3) 0.0245(10) Uani 1 2 d S . .
C1 C 0.0000 -0.0702(2) 0.4486(3) 0.0210(8) Uani 1 2 d S . .
C2 C 0.0000 -0.1404(2) 0.4134(5) 0.0271(9) Uani 1 2 d S . .
H2 H 0.0000 -0.1434 0.3602 0.033 Uiso 1 2 calc SR . .
C3 C 0.0000 -0.2045(3) 0.4559(3) 0.0356(12) Uani 1 2 d S . .
H3 H 0.0000 -0.2493 0.4307 0.043 Uiso 1 2 calc SR . .
C4 C 0.0000 -0.2029(3) 0.5358(3) 0.0347(12) Uani 1 2 d S . .
H4 H 0.0000 -0.2465 0.5633 0.042 Uiso 1 2 calc SR . .
C5 C 0.0000 -0.1367(3) 0.5745(3) 0.0289(10) Uani 1 2 d S . .
H5 H 0.0000 -0.1350 0.6277 0.035 Uiso 1 2 calc SR . .
C6 C 0.0000 -0.0712(2) 0.5301(3) 0.0207(8) Uani 1 2 d S . .
C7 C 0.0000 0.1227(2) 0.5550(3) 0.0191(8) Uani 1 2 d S . .
C8 C 0.0000 0.1330(3) 0.6348(3) 0.0280(10) Uani 1 2 d S . .
H8 H 0.0000 0.0927 0.6674 0.034 Uiso 1 2 calc SR . .
C9 C 0.0000 0.2027(3) 0.6648(3) 0.0353(12) Uani 1 2 d S . .
H9 H 0.0000 0.2099 0.7176 0.042 Uiso 1 2 calc SR . .
C10 C 0.0000 0.2639(3) 0.6137(3) 0.0281(12) Uani 1 2 d S . .
H10 H 0.0000 0.3112 0.6333 0.034 Uiso 1 2 calc SR . .
C11 C 0.0000 0.2531(2) 0.5355(3) 0.0216(8) Uani 1 2 d S . .
H11 H 0.0000 0.2934 0.5030 0.026 Uiso 1 2 calc SR . .
C12 C 0.0000 0.1822(2) 0.5040(2) 0.0175(8) Uani 1 2 d S . .
C13 C 0.2114(3) 0.0806(3) 0.3201(3) 0.0241(9) Uani 1 1 d . . .
C14 C 0.3034(3) 0.0713(3) 0.3073(3) 0.0411(9) Uani 1 1 d . . .
H14 H 0.3367 0.0428 0.3409 0.049 Uiso 1 1 calc R . .
C15 C 0.3455(3) 0.1044(3) 0.2447(3) 0.0529(12) Uani 1 1 d . . .
H15 H 0.4063 0.0980 0.2370 0.063 Uiso 1 1 calc R . .
C16 C 0.2953(4) 0.1473(3) 0.1934(3) 0.0431(13) Uani 1 1 d . . .
H16 H 0.3228 0.1689 0.1514 0.052 Uiso 1 1 calc R . .
C17 C 0.2058(3) 0.1571(2) 0.2056(2) 0.0338(8) Uani 1 1 d . . .
H17 H 0.1731 0.1858 0.1717 0.041 Uiso 1 1 calc R . .
C18 C 0.1626(2) 0.12434(18) 0.26822(19) 0.0265(7) Uani 1 1 d . . .
H18 H 0.1018 0.1315 0.2755 0.032 Uiso 1 1 calc R . .
C19 C 0.2094(2) -0.05862(17) 0.39116(17) 0.0239(7) Uani 1 1 d . . .
C20 C 0.2715(3) -0.0884(2) 0.4417(3) 0.0453(10) Uani 1 1 d . . .
H20 H 0.2899 -0.0618 0.4844 0.054 Uiso 1 1 calc R . .
C21 C 0.3063(4) -0.1584(3) 0.4283(3) 0.0625(17) Uani 1 1 d . . .
H21 H 0.3463 -0.1785 0.4632 0.075 Uiso 1 1 calc R . .
C22 C 0.2823(4) -0.1979(3) 0.3647(3) 0.0534(13) Uani 1 1 d . . .
H22 H 0.3074 -0.2436 0.3557 0.064 Uiso 1 1 calc R . .
C23 C 0.2206(3) -0.1692(2) 0.3143(3) 0.0435(10) Uani 1 1 d . . .
H23 H 0.2033 -0.1962 0.2716 0.052 Uiso 1 1 calc R . .
C24 C 0.1838(3) -0.0997(2) 0.3268(2) 0.0335(8) Uani 1 1 d . . .
H24 H 0.1424 -0.0808 0.2925 0.040 Uiso 1 1 calc R . .
C25 C 0.2120(3) 0.0736(3) 0.4867(3) 0.0230(8) Uani 1 1 d . . .
C26 C 0.2529(3) 0.1424(2) 0.4830(2) 0.0353(8) Uani 1 1 d . . .
H26 H 0.2567 0.1669 0.4364 0.042 Uiso 1 1 calc R . .
C27 C 0.2882(3) 0.1747(3) 0.5496(3) 0.0512(11) Uani 1 1 d . . .
H27 H 0.3138 0.2210 0.5474 0.061 Uiso 1 1 calc R . .
C28 C 0.2847(5) 0.1369(4) 0.6190(3) 0.0514(16) Uani 1 1 d . . .
H28 H 0.3103 0.1571 0.6627 0.062 Uiso 1 1 calc R . .
C29 C 0.2429(3) 0.0692(3) 0.6229(2) 0.0480(11) Uani 1 1 d . . .
H29 H 0.2392 0.0449 0.6697 0.058 Uiso 1 1 calc R . .
C30 C 0.2068(3) 0.0374(2) 0.5577(2) 0.0328(8) Uani 1 1 d . . .
H30 H 0.1791 -0.0080 0.5610 0.039 Uiso 1 1 calc R . .
C31 C 0.5000 0.0491(5) 0.5447(6) 0.066(2) Uani 1 2 d S . .
H31A H 0.5522 0.0701 0.5691 0.080 Uiso 0.50 1 calc PR . .
H31B H 0.4478 0.0701 0.5691 0.080 Uiso 0.50 1 calc PR . .
C32 C 0.5000 0.8555(5) 0.2933(5) 0.069(2) Uani 1 2 d S . .
H32A H 0.4478 0.8485 0.3253 0.083 Uiso 0.50 1 calc PR . .
H32B H 0.5522 0.8485 0.3253 0.083 Uiso 0.50 1 calc PR . .
Cl2 Cl 0.5000 -0.04406(16) 0.5608(2) 0.0967(11) Uani 1 2 d S . .
Cl3 Cl 0.5000 0.07406(16) 0.44864(15) 0.0819(7) Uani 1 2 d S . .
Cl4 Cl 0.5000 0.78924(11) 0.22169(12) 0.0593(5) Uani 1 2 d S . .
Cl5 Cl 0.5000 0.9400(2) 0.2609(3) 0.191(3) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 1.982(4) . ?
Ir1 C1 2.036(4) . ?
Ir1 P1 2.3880(17) . ?
Ir1 P1 2.3880(17) 3 ?
Ir1 Cl1 2.4069(19) . ?
Ir1 S1 2.4746(18) . ?
S1 C12 1.766(5) . ?
P1 C25 1.833(5) . ?
P1 C13 1.846(5) . ?
P1 C19 1.851(3) . ?
N1 N2 1.308(5) . ?
N1 C7 1.440(5) . ?
N2 C6 1.403(7) . ?
C1 C2 1.423(7) . ?
C1 C6 1.423(6) . ?
C2 C3 1.386(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.425(6) . ?
C5 H5 0.9300 . ?
C7 C8 1.406(6) . ?
C7 C12 1.406(6) . ?
C8 C9 1.378(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.431(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.408(6) . ?
C11 H11 0.9300 . ?
C13 C14 1.409(6) . ?
C13 C18 1.412(6) . ?
C14 C15 1.398(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.405(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.393(5) . ?
C19 C24 1.404(5) . ?
C20 C21 1.403(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.401(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.400(6) . ?
C25 C30 1.408(6) . ?
C26 C27 1.407(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 Cl2 1.726(9) . ?
C31 Cl3 1.737(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 Cl5 1.645(10) . ?
C32 Cl4 1.740(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 C1 78.75(17) . . ?
N1 Ir1 P1 93.06(4) . . ?
C1 Ir1 P1 90.44(2) . . ?
N1 Ir1 P1 93.06(4) . 3 ?
C1 Ir1 P1 90.44(2) . 3 ?
P1 Ir1 P1 173.87(8) . 3 ?
N1 Ir1 Cl1 175.99(11) . . ?
C1 Ir1 Cl1 97.24(14) . . ?
P1 Ir1 Cl1 86.93(4) . . ?
P1 Ir1 Cl1 86.93(4) 3 . ?
N1 Ir1 S1 83.73(11) . . ?
C1 Ir1 S1 162.48(14) . . ?
P1 Ir1 S1 90.494(15) . . ?
P1 Ir1 S1 90.494(15) 3 . ?
Cl1 Ir1 S1 100.28(6) . . ?
C12 S1 Ir1 95.06(15) . . ?
C25 P1 C13 104.52(14) . . ?
C25 P1 C19 105.71(19) . . ?
C13 P1 C19 99.96(19) . . ?
C25 P1 Ir1 112.71(15) . . ?
C13 P1 Ir1 117.39(16) . . ?
C19 P1 Ir1 115.02(11) . . ?
N2 N1 C7 116.2(4) . . ?
N2 N1 Ir1 121.3(3) . . ?
C7 N1 Ir1 122.5(3) . . ?
N1 N2 C6 110.9(4) . . ?
C2 C1 C6 114.9(5) . . ?
C2 C1 Ir1 134.6(5) . . ?
C6 C1 Ir1 110.5(3) . . ?
C3 C2 C1 122.1(8) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C1 118.6(4) . . ?
N2 C6 C5 117.8(4) . . ?
C1 C6 C5 123.6(4) . . ?
C8 C7 C12 121.7(4) . . ?
C8 C7 N1 121.6(4) . . ?
C12 C7 N1 116.7(4) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.1(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 117.7(4) . . ?
C7 C12 S1 122.0(3) . . ?
C11 C12 S1 120.3(3) . . ?
C14 C13 C18 118.3(4) . . ?
C14 C13 P1 118.9(4) . . ?
C18 C13 P1 122.8(3) . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 C24 118.7(3) . . ?
C20 C19 P1 124.2(3) . . ?
C24 C19 P1 117.1(3) . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C26 C25 C30 119.1(4) . . ?
C26 C25 P1 121.0(3) . . ?
C30 C25 P1 119.8(3) . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
Cl2 C31 Cl3 114.6(6) . . ?
Cl2 C31 H31A 108.6 . . ?
Cl3 C31 H31A 108.6 . . ?
Cl2 C31 H31B 108.6 . . ?
Cl3 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
Cl5 C32 Cl4 114.0(5) . . ?
Cl5 C32 H32A 108.8 . . ?
Cl4 C32 H32A 108.8 . . ?
Cl5 C32 H32B 108.8 . . ?
Cl4 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.419
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.118
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1046500'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H38 Cl Ir N2 O2 P2 S, (C H2 Cl2)'
_chemical_formula_sum            'C49 H40 Cl3 Ir N2 O2 P2 S'
_chemical_formula_weight         1081.38

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmc2(1)
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_Int_Tables_number      36

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

_cell_length_a                   15.3746(18)
_cell_length_b                   18.420(2)
_cell_length_c                   17.336(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4909.75(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    987
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      30.53

_exptl_crystal_description       Parallelopiped
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    3.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_process_details   'Sadabs(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25391
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         30.53
_reflns_number_total             7289
_reflns_number_gt                6571
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(5)
_refine_ls_number_reflns         7289
_refine_ls_number_parameters     301
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.5000 0.041642(7) 0.248776(8) 0.02460(5) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.01666(9) 0.38347(9) 0.0357(3) Uani 1 2 d S . .
S1 S 0.5000 0.16955(5) 0.24858(14) 0.02935(18) Uani 1 2 d S . .
P1 P 0.34499(5) 0.03754(4) 0.25719(10) 0.0297(2) Uani 1 1 d . . .
O1 O 0.57934(16) 0.20747(14) 0.27120(15) 0.0463(7) Uani 1 1 d . . .
N1 N 0.5000 0.0523(2) 0.1337(3) 0.0321(10) Uani 1 2 d S . .
N2 N 0.5000 -0.0030(3) 0.0896(3) 0.0378(12) Uani 1 2 d S . .
C1 C 0.5000 -0.0639(3) 0.2121(3) 0.0320(10) Uani 1 2 d S . .
C2 C 0.5000 -0.1320(2) 0.2460(7) 0.0398(10) Uani 1 2 d S . .
H2A H 0.5000 -0.1332 0.3008 0.048 Uiso 1 2 calc SR . .
C3 C 0.5000 -0.1953(3) 0.2103(4) 0.0559(16) Uani 1 2 d S . .
H3A H 0.5000 -0.2393 0.2390 0.067 Uiso 1 2 calc SR . .
C4 C 0.5000 -0.1965(3) 0.1310(4) 0.0601(18) Uani 1 2 d S . .
H4A H 0.5000 -0.2416 0.1044 0.072 Uiso 1 2 calc SR . .
C5 C 0.5000 -0.1333(3) 0.0908(4) 0.0496(15) Uani 1 2 d S . .
H5A H 0.5000 -0.1334 0.0360 0.059 Uiso 1 2 calc SR . .
C6 C 0.5000 -0.0686(3) 0.1316(3) 0.0360(11) Uani 1 2 d S . .
C7 C 0.5000 0.1211(3) 0.0973(3) 0.0350(11) Uani 1 2 d S . .
C8 C 0.5000 0.1304(4) 0.0180(4) 0.0563(16) Uani 1 2 d S . .
H8A H 0.5000 0.0894 -0.0153 0.068 Uiso 1 2 calc SR . .
C9 C 0.5000 0.2001(4) -0.0122(4) 0.0560(16) Uani 1 2 d S . .
H9A H 0.5000 0.2060 -0.0666 0.067 Uiso 1 2 calc SR . .
C10 C 0.5000 0.2575(4) 0.0312(4) 0.0544(18) Uani 1 2 d S . .
H10A H 0.5000 0.3044 0.0083 0.065 Uiso 1 2 calc SR . .
C11 C 0.5000 0.2504(3) 0.1128(3) 0.0403(12) Uani 1 2 d S . .
H11A H 0.5000 0.2920 0.1451 0.048 Uiso 1 2 calc SR . .
C12 C 0.5000 0.1797(3) 0.1447(3) 0.0343(11) Uani 1 2 d S . .
C13 C 0.3013(2) -0.05433(19) 0.2690(2) 0.0360(9) Uani 1 1 d . . .
C14 C 0.3263(3) -0.0912(2) 0.3358(2) 0.0483(10) Uani 1 1 d . . .
H14A H 0.3660 -0.0692 0.3707 0.058 Uiso 1 1 calc R . .
C15 C 0.2936(3) -0.1597(2) 0.3516(3) 0.0577(12) Uani 1 1 d . . .
H15A H 0.3101 -0.1837 0.3978 0.069 Uiso 1 1 calc R . .
C16 C 0.2383(3) -0.1931(3) 0.3017(3) 0.0610(13) Uani 1 1 d . . .
H16A H 0.2180 -0.2408 0.3121 0.073 Uiso 1 1 calc R . .
C17 C 0.2124(3) -0.1581(3) 0.2378(5) 0.0758(17) Uani 1 1 d . . .
H17A H 0.1721 -0.1807 0.2038 0.091 Uiso 1 1 calc R . .
C18 C 0.2444(3) -0.0877(3) 0.2204(3) 0.0637(13) Uani 1 1 d . . .
H18A H 0.2260 -0.0637 0.1747 0.076 Uiso 1 1 calc R . .
C19 C 0.2924(3) 0.0819(3) 0.3394(3) 0.0366(10) Uani 1 1 d . . .
C20 C 0.2020(3) 0.0717(3) 0.3471(3) 0.0601(12) Uani 1 1 d . . .
H20A H 0.1713 0.0449 0.3091 0.072 Uiso 1 1 calc R . .
C21 C 0.1574(3) 0.1004(3) 0.4096(3) 0.0778(17) Uani 1 1 d . . .
H21A H 0.0970 0.0913 0.4160 0.093 Uiso 1 1 calc R . .
C22 C 0.2020(5) 0.1424(4) 0.4626(4) 0.077(2) Uani 1 1 d . . .
H22A H 0.1712 0.1646 0.5038 0.093 Uiso 1 1 calc R . .
C23 C 0.2882(3) 0.1523(3) 0.4565(3) 0.0571(11) Uani 1 1 d . . .
H23A H 0.3184 0.1794 0.4947 0.069 Uiso 1 1 calc R . .
C24 C 0.3334(2) 0.1230(2) 0.3943(2) 0.0414(8) Uani 1 1 d . . .
H24A H 0.3942 0.1316 0.3899 0.050 Uiso 1 1 calc R . .
C25 C 0.2912(3) 0.0749(3) 0.1722(3) 0.0404(11) Uani 1 1 d . . .
C26 C 0.2975(3) 0.0389(2) 0.1025(3) 0.0527(11) Uani 1 1 d . . .
H26A H 0.3280 -0.0058 0.0988 0.063 Uiso 1 1 calc R . .
C27 C 0.2580(4) 0.0694(4) 0.0377(3) 0.0761(16) Uani 1 1 d . . .
H27A H 0.2608 0.0446 -0.0102 0.091 Uiso 1 1 calc R . .
C28 C 0.2173(5) 0.1316(4) 0.0417(4) 0.085(2) Uani 1 1 d . . .
H28A H 0.1909 0.1505 -0.0036 0.103 Uiso 1 1 calc R . .
C29 C 0.2113(4) 0.1704(3) 0.1085(4) 0.0825(17) Uani 1 1 d . . .
H29A H 0.1816 0.2155 0.1101 0.099 Uiso 1 1 calc R . .
C30 C 0.2511(3) 0.1410(2) 0.1760(3) 0.0585(12) Uani 1 1 d . . .
H30A H 0.2497 0.1673 0.2231 0.070 Uiso 1 1 calc R . .
C31 C 0.5000 0.3404(4) 0.3655(5) 0.082(2) Uani 1 2 d S . .
H31A H 0.4479 0.3277 0.3349 0.098 Uiso 0.50 1 calc PR . .
H31B H 0.5521 0.3277 0.3349 0.098 Uiso 0.50 1 calc PR . .
Cl2 Cl 0.5000 0.43702(19) 0.3855(2) 0.1734(19) Uani 1 2 d S . .
Cl3 Cl 0.5000 0.29144(19) 0.45064(17) 0.1190(11) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.004(5) . ?
Ir1 C1 2.045(5) . ?
Ir1 S1 2.3562(9) . ?
Ir1 Cl1 2.3799(16) . ?
Ir1 P1 2.3888(8) 3_655 ?
Ir1 P1 2.3889(8) . ?
S1 O1 1.459(2) 3_655 ?
S1 O1 1.459(2) . ?
S1 C12 1.811(5) . ?
P1 C25 1.824(5) . ?
P1 C19 1.831(5) . ?
P1 C13 1.832(3) . ?
N1 N2 1.274(6) . ?
N1 C7 1.417(7) . ?
N2 C6 1.409(8) . ?
C1 C2 1.385(8) . ?
C1 C6 1.398(7) . ?
C2 C3 1.321(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.376(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.357(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(7) . ?
C5 H5A 0.9500 . ?
C7 C12 1.356(7) . ?
C7 C8 1.385(8) . ?
C8 C9 1.386(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.298(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.421(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.414(7) . ?
C11 H11A 0.9500 . ?
C13 C18 1.360(5) . ?
C13 C14 1.397(5) . ?
C14 C15 1.386(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.359(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.342(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.420(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.370(6) . ?
C19 C20 1.409(6) . ?
C20 C21 1.387(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.342(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.368(7) . ?
C25 C26 1.382(7) . ?
C26 C27 1.395(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.307(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.364(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.425(7) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 Cl3 1.729(9) . ?
C31 Cl2 1.813(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 C1 77.5(2) . . ?
N1 Ir1 S1 84.30(14) . . ?
C1 Ir1 S1 161.79(16) . . ?
N1 Ir1 Cl1 174.47(15) . . ?
C1 Ir1 Cl1 96.98(16) . . ?
S1 Ir1 Cl1 101.23(7) . . ?
N1 Ir1 P1 93.66(4) . 3_655 ?
C1 Ir1 P1 89.37(2) . 3_655 ?
S1 Ir1 P1 91.818(18) . 3_655 ?
Cl1 Ir1 P1 86.21(4) . 3_655 ?
N1 Ir1 P1 93.66(4) . . ?
C1 Ir1 P1 89.37(2) . . ?
S1 Ir1 P1 91.818(18) . . ?
Cl1 Ir1 P1 86.21(4) . . ?
P1 Ir1 P1 172.11(8) 3_655 . ?
O1 S1 O1 113.4(2) 3_655 . ?
O1 S1 C12 102.58(16) 3_655 . ?
O1 S1 C12 102.58(16) . . ?
O1 S1 Ir1 118.57(11) 3_655 . ?
O1 S1 Ir1 118.57(11) . . ?
C12 S1 Ir1 96.01(18) . . ?
C25 P1 C19 105.07(16) . . ?
C25 P1 C13 105.8(2) . . ?
C19 P1 C13 99.4(2) . . ?
C25 P1 Ir1 113.02(16) . . ?
C19 P1 Ir1 118.30(17) . . ?
C13 P1 Ir1 113.70(11) . . ?
N2 N1 C7 116.7(5) . . ?
N2 N1 Ir1 121.3(4) . . ?
C7 N1 Ir1 122.1(4) . . ?
N1 N2 C6 112.1(5) . . ?
C2 C1 C6 111.6(6) . . ?
C2 C1 Ir1 136.7(6) . . ?
C6 C1 Ir1 111.6(4) . . ?
C3 C2 C1 127.0(10) . . ?
C3 C2 H2A 116.5 . . ?
C1 C2 H2A 116.5 . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 118.5(6) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
C5 C6 C1 124.1(5) . . ?
C5 C6 N2 118.3(5) . . ?
C1 C6 N2 117.5(5) . . ?
C12 C7 C8 120.2(5) . . ?
C12 C7 N1 116.3(5) . . ?
C8 C7 N1 123.5(5) . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C10 C9 C8 122.4(6) . . ?
C10 C9 H9A 118.8 . . ?
C8 C9 H9A 118.8 . . ?
C9 C10 C11 120.1(6) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 118.3(5) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
C7 C12 C11 119.7(5) . . ?
C7 C12 S1 121.3(4) . . ?
C11 C12 S1 118.9(4) . . ?
C18 C13 C14 118.1(4) . . ?
C18 C13 P1 125.7(3) . . ?
C14 C13 P1 116.1(3) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C13 C18 C17 120.3(5) . . ?
C13 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C24 C19 C20 117.5(4) . . ?
C24 C19 P1 125.7(4) . . ?
C20 C19 P1 116.8(4) . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C19 C24 C23 121.5(4) . . ?
C19 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C30 C25 C26 120.0(5) . . ?
C30 C25 P1 120.2(4) . . ?
C26 C25 P1 119.6(4) . . ?
C25 C26 C27 118.7(5) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
C28 C27 C26 121.3(6) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C27 C28 C29 122.4(6) . . ?
C27 C28 H28A 118.8 . . ?
C29 C28 H28A 118.8 . . ?
C28 C29 C30 118.0(5) . . ?
C28 C29 H29A 121.0 . . ?
C30 C29 H29A 121.0 . . ?
C25 C30 C29 119.5(5) . . ?
C25 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
Cl3 C31 Cl2 110.4(5) . . ?
Cl3 C31 H31A 109.6 . . ?
Cl2 C31 H31A 109.6 . . ?
Cl3 C31 H31B 109.6 . . ?
Cl2 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 1.022 0.152 148 50 ' '
2 0.000 -0.022 0.652 148 50 ' '
3 0.500 0.522 0.152 148 50 ' '
4 0.500 0.478 0.652 148 50 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.53
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.084
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5b
_database_code_depnum_ccdc_archive 'CCDC 1046501'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H28 Br Cl Ir N2 P S'
_chemical_formula_sum            'C33 H28 Br Cl Ir N2 P S'
_chemical_formula_weight         823.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           MOnoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   P2(1)
_symmetry_Int_Tables_number      4

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

_cell_length_a                   10.0719(9)
_cell_length_b                   25.822(3)
_cell_length_c                   11.7857(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.538(3)
_cell_angle_gamma                90.00
_cell_volume                     2992.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    39576
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      27.59

_exptl_crystal_description       parallelopiped
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    6.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_T_max  0.250
_exptl_absorpt_process_details   'Sadabs(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39576
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.59
_reflns_number_total             13393
_reflns_number_gt                11457
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_refine_special_details          
;
 The structure is [Ir(LS-allyl)BrCl(PPh3)].
The data was solved by direct methods. Hydrogen atoms were included in calculated positions. All the non-hydrogen atoms were refined anisotropically except C12, C25, C43 and C45. Few undesired Q peaks were found near heavy atoms e.g., Ir, Cl and S. Attempts to obtain a better data set are impeded by the weakly diffracting nature of the crystals.

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0631P)²+19.5118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.428(11)
_refine_ls_number_reflns         13393
_refine_ls_number_parameters     702
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir -0.56278(5) 0.878846(16) 0.32191(4) 0.01850(11) Uani 1 1 d . . .
Br1 Br -0.67836(14) 0.91391(5) 0.12227(11) 0.0276(3) Uani 1 1 d . . .
Cl1 Cl -0.7473(3) 0.82120(12) 0.3181(3) 0.0246(6) Uani 1 1 d . . .
S1 S -0.4131(4) 0.82309(13) 0.2407(3) 0.0248(7) Uani 1 1 d . . .
P1 P -0.4663(3) 0.85032(12) 0.5042(3) 0.0187(6) Uani 1 1 d . . .
N1 N -0.4225(12) 0.9339(4) 0.3201(9) 0.021(2) Uani 1 1 d . . .
N2 N -0.4378(12) 0.9777(5) 0.3518(10) 0.026(2) Uani 1 1 d . . .
C1 C -0.6464(14) 0.9394(5) 0.3862(12) 0.024(3) Uani 1 1 d . . .
C2 C -0.7658(15) 0.9447(6) 0.4240(12) 0.032(3) Uani 1 1 d . . .
H2 H -0.8238 0.9167 0.4234 0.038 Uiso 1 1 calc R . .
C3 C -0.7973(18) 0.9930(7) 0.4629(14) 0.039(4) Uani 1 1 d . . .
H3 H -0.8797 0.9964 0.4855 0.047 Uiso 1 1 calc R . .
C4 C -0.7137(14) 1.0368(6) 0.4705(13) 0.032(3) Uani 1 1 d . . .
H4 H -0.7371 1.0682 0.4995 0.039 Uiso 1 1 calc R . .
C5 C -0.5899(14) 1.0303(6) 0.4306(13) 0.030(3) Uani 1 1 d . . .
H5 H -0.5312 1.0581 0.4310 0.036 Uiso 1 1 calc R . .
C6 C -0.5591(14) 0.9829(5) 0.3922(11) 0.023(3) Uani 1 1 d . . .
C7 C -0.3017(12) 0.9212(5) 0.2755(10) 0.018(2) Uani 1 1 d . . .
C8 C -0.2025(15) 0.9589(6) 0.2824(12) 0.032(3) Uani 1 1 d . . .
H8 H -0.2141 0.9918 0.3107 0.039 Uiso 1 1 calc R . .
C9 C -0.0855(16) 0.9458(7) 0.2458(13) 0.040(4) Uani 1 1 d . . .
H9 H -0.0193 0.9712 0.2487 0.048 Uiso 1 1 calc R . .
C10 C -0.0602(15) 0.8956(7) 0.2036(13) 0.045(4) Uani 1 1 d . . .
H10 H 0.0189 0.8874 0.1790 0.054 Uiso 1 1 calc R . .
C11 C -0.1674(16) 0.8594(6) 0.2026(14) 0.036(3) Uani 1 1 d . . .
H11 H -0.1587 0.8260 0.1753 0.044 Uiso 1 1 calc R . .
C12 C -0.2909(11) 0.8728(4) 0.2432(9) 0.014(2) Uiso 1 1 d . . .
C13 C -0.4886(15) 0.8063(5) 0.0868(12) 0.031(3) Uani 1 1 d . . .
H13A H -0.5720 0.7870 0.0831 0.038 Uiso 1 1 calc R . .
H13B H -0.5111 0.8379 0.0422 0.038 Uiso 1 1 calc R . .
C14 C -0.3945(18) 0.7752(6) 0.0352(13) 0.041(4) Uani 1 1 d . . .
H14A H -0.3656 0.7433 0.0678 0.049 Uiso 1 1 calc R . .
C15 C -0.348(2) 0.7918(8) -0.0588(16) 0.067(6) Uani 1 1 d . . .
H15A H -0.3765 0.8237 -0.0924 0.080 Uiso 1 1 calc R . .
H15B H -0.2890 0.7713 -0.0896 0.080 Uiso 1 1 calc R . .
C16 C -0.4321(11) 0.7811(5) 0.5239(10) 0.017(2) Uani 1 1 d . . .
C17 C -0.4842(15) 0.7447(5) 0.4399(13) 0.031(3) Uani 1 1 d . . .
H17 H -0.5377 0.7545 0.3685 0.037 Uiso 1 1 calc R . .
C18 C -0.4532(16) 0.6926(5) 0.4666(14) 0.034(3) Uani 1 1 d . . .
H18 H -0.4841 0.6673 0.4108 0.041 Uiso 1 1 calc R . .
C19 C -0.3790(17) 0.6782(5) 0.5725(15) 0.040(4) Uani 1 1 d . . .
H19 H -0.3588 0.6435 0.5886 0.048 Uiso 1 1 calc R . .
C20 C -0.3332(17) 0.7158(6) 0.6568(13) 0.037(3) Uani 1 1 d . . .
H20 H -0.2830 0.7060 0.7294 0.044 Uiso 1 1 calc R . .
C21 C -0.3612(15) 0.7662(5) 0.6337(12) 0.029(3) Uani 1 1 d . . .
H21 H -0.3331 0.7909 0.6912 0.035 Uiso 1 1 calc R . .
C22 C -0.5606(13) 0.8609(5) 0.6197(12) 0.025(3) Uani 1 1 d . . .
C23 C -0.648(2) 0.8233(8) 0.638(2) 0.069(7) Uani 1 1 d . . .
H23 H -0.6545 0.7928 0.5955 0.083 Uiso 1 1 calc R . .
C24 C -0.728(2) 0.8296(10) 0.718(2) 0.086(9) Uani 1 1 d . . .
H24 H -0.7983 0.8065 0.7184 0.104 Uiso 1 1 calc R . .
C25 C -0.7045(15) 0.8694(6) 0.7975(14) 0.040(4) Uiso 1 1 d . . .
H25 H -0.7439 0.8698 0.8620 0.048 Uiso 1 1 calc R . .
C26 C -0.623(3) 0.9070(10) 0.778(2) 0.093(10) Uani 1 1 d . . .
H26 H -0.6163 0.9369 0.8223 0.112 Uiso 1 1 calc R . .
C27 C -0.546(2) 0.9033(7) 0.690(2) 0.079(8) Uani 1 1 d . . .
H27 H -0.4864 0.9297 0.6804 0.094 Uiso 1 1 calc R . .
C28 C -0.2941(11) 0.8778(6) 0.5536(10) 0.024(2) Uani 1 1 d . . .
C29 C -0.2672(18) 0.9261(8) 0.6030(19) 0.061(6) Uani 1 1 d . . .
H29 H -0.3375 0.9455 0.6210 0.073 Uiso 1 1 calc R . .
C30 C -0.139(2) 0.9455(10) 0.626(2) 0.082(8) Uani 1 1 d . . .
H30 H -0.1244 0.9780 0.6601 0.099 Uiso 1 1 calc R . .
C31 C -0.0309(15) 0.9194(7) 0.5996(14) 0.042(4) Uani 1 1 d . . .
H31 H 0.0564 0.9333 0.6165 0.050 Uiso 1 1 calc R . .
C32 C -0.0578(13) 0.8710(7) 0.5469(13) 0.040(4) Uani 1 1 d . . .
H32 H 0.0134 0.8521 0.5287 0.048 Uiso 1 1 calc R . .
C33 C -0.1901(14) 0.8501(5) 0.5205(14) 0.033(3) Uani 1 1 d . . .
H33 H -0.2076 0.8186 0.4819 0.040 Uiso 1 1 calc R . .
Ir2 Ir -0.19558(4) 1.121090(16) -0.14404(4) 0.01952(11) Uani 1 1 d . . .
Br2 Br -0.31289(15) 1.08430(5) -0.34117(11) 0.0296(3) Uani 1 1 d . . .
Cl2 Cl -0.3832(3) 1.17858(12) -0.1501(3) 0.0266(7) Uani 1 1 d . . .
S2 S -0.0480(4) 1.17703(15) -0.2273(3) 0.0326(8) Uani 1 1 d . . .
P2 P -0.0962(3) 1.15082(13) 0.0369(3) 0.0187(6) Uani 1 1 d . . .
N3 N -0.0564(13) 1.0677(5) -0.1507(10) 0.031(3) Uani 1 1 d . . .
N4 N -0.0732(12) 1.0208(5) -0.1228(10) 0.033(3) Uani 1 1 d . . .
C34 C -0.2743(14) 1.0593(5) -0.0768(10) 0.022(3) Uani 1 1 d . . .
C35 C -0.3946(13) 1.0520(5) -0.0374(12) 0.028(3) Uani 1 1 d . . .
H35 H -0.4510 1.0802 -0.0336 0.033 Uiso 1 1 calc R . .
C36 C -0.4314(16) 1.0030(6) -0.0038(13) 0.034(3) Uani 1 1 d . . .
H36 H -0.5104 0.9987 0.0239 0.040 Uiso 1 1 calc R . .
C37 C -0.347(2) 0.9604(6) -0.0123(13) 0.047(4) Uani 1 1 d . . .
H37 H -0.3732 0.9279 0.0088 0.056 Uiso 1 1 calc R . .
C38 C -0.2284(19) 0.9643(6) -0.0500(13) 0.042(4) Uani 1 1 d . . .
H38 H -0.1738 0.9355 -0.0528 0.050 Uiso 1 1 calc R . .
C39 C -0.1917(15) 1.0135(6) -0.0843(12) 0.028(3) Uani 1 1 d . . .
C40 C 0.0624(15) 1.0789(8) -0.1909(12) 0.043(4) Uani 1 1 d . . .
C41 C 0.1646(16) 1.0428(9) -0.1880(15) 0.049(5) Uani 1 1 d . . .
H41 H 0.1569 1.0094 -0.1607 0.059 Uiso 1 1 calc R . .
C42 C 0.2815(16) 1.0585(9) -0.2280(15) 0.051(5) Uani 1 1 d . . .
H42 H 0.3478 1.0341 -0.2338 0.062 Uiso 1 1 calc R . .
C43 C 0.2969(19) 1.1048(7) -0.2559(16) 0.049(4) Uiso 1 1 d . . .
H43 H 0.3810 1.1138 -0.2704 0.059 Uiso 1 1 calc R . .
C44 C 0.1950(16) 1.1454(9) -0.2674(14) 0.055(5) Uani 1 1 d . . .
H44 H 0.2070 1.1788 -0.2930 0.065 Uiso 1 1 calc R . .
C45 C 0.0690(10) 1.1271(4) -0.2332(9) 0.009(2) Uiso 1 1 d . . .
C46 C -0.1168(19) 1.1924(6) -0.3807(13) 0.042(4) Uani 1 1 d . . .
H46A H -0.1286 1.1606 -0.4254 0.051 Uiso 1 1 calc R . .
H46B H -0.2055 1.2084 -0.3883 0.051 Uiso 1 1 calc R . .
C47 C -0.028(2) 1.2276(8) -0.4287(15) 0.053(5) Uani 1 1 d . . .
H47A H -0.0084 1.2603 -0.3961 0.064 Uiso 1 1 calc R . .
C48 C 0.024(2) 1.2139(8) -0.5156(15) 0.059(6) Uani 1 1 d . . .
H48A H 0.0051 1.1814 -0.5489 0.071 Uiso 1 1 calc R . .
H48B H 0.0798 1.2367 -0.5448 0.071 Uiso 1 1 calc R . .
C49 C -0.0659(13) 1.2204(5) 0.0552(11) 0.022(3) Uani 1 1 d . . .
C50 C -0.1136(13) 1.2574(6) -0.0298(11) 0.026(3) Uani 1 1 d . . .
H50 H -0.1672 1.2471 -0.1008 0.031 Uiso 1 1 calc R . .
C51 C -0.0832(15) 1.3072(5) -0.0107(12) 0.029(3) Uani 1 1 d . . .
H51 H -0.1116 1.3306 -0.0712 0.035 Uiso 1 1 calc R . .
C52 C -0.0104(14) 1.3262(6) 0.0965(13) 0.033(3) Uani 1 1 d . . .
H52 H 0.0095 1.3612 0.1085 0.039 Uiso 1 1 calc R . .
C53 C 0.0294(14) 1.2901(6) 0.1821(12) 0.031(3) Uani 1 1 d . . .
H53 H 0.0749 1.3010 0.2554 0.037 Uiso 1 1 calc R . .
C54 C 0.0033(12) 1.2374(6) 0.1622(11) 0.025(3) Uani 1 1 d . . .
H54A H 0.0329 1.2137 0.2217 0.030 Uiso 1 1 calc R . .
C55 C -0.1857(19) 1.1398(6) 0.1543(12) 0.040(4) Uani 1 1 d . . .
C56 C -0.2959(19) 1.1684(12) 0.1540(16) 0.082(8) Uani 1 1 d . . .
H56 H -0.3328 1.1895 0.0911 0.098 Uiso 1 1 calc R . .
C57 C -0.357(2) 1.1655(13) 0.2557(17) 0.089(9) Uani 1 1 d . . .
H57 H -0.4278 1.1881 0.2604 0.107 Uiso 1 1 calc R . .
C58 C -0.318(2) 1.1330(10) 0.3385(15) 0.070(8) Uani 1 1 d . . .
H58 H -0.3649 1.1301 0.3979 0.084 Uiso 1 1 calc R . .
C59 C -0.207(4) 1.1031(8) 0.339(2) 0.121(14) Uani 1 1 d . . .
H59 H -0.1814 1.0786 0.3975 0.145 Uiso 1 1 calc R . .
C60 C -0.127(3) 1.1082(6) 0.2504(16) 0.069(7) Uani 1 1 d . . .
H60 H -0.0437 1.0919 0.2565 0.083 Uiso 1 1 calc R . .
C61 C 0.0677(14) 1.1238(6) 0.0765(10) 0.027(3) Uani 1 1 d . . .
C62 C 0.1822(13) 1.1517(6) 0.0553(12) 0.027(3) Uani 1 1 d . . .
H62 H 0.1686 1.1845 0.0226 0.033 Uiso 1 1 calc R . .
C63 C 0.3132(14) 1.1315(7) 0.0819(12) 0.036(4) Uani 1 1 d . . .
H63 H 0.3856 1.1515 0.0700 0.043 Uiso 1 1 calc R . .
C64 C 0.3361(18) 1.0832(8) 0.1248(16) 0.050(5) Uani 1 1 d . . .
H64 H 0.4245 1.0704 0.1423 0.060 Uiso 1 1 calc R . .
C65 C 0.2284(17) 1.0517(7) 0.1435(16) 0.050(4) Uani 1 1 d . . .
H65 H 0.2449 1.0186 0.1745 0.060 Uiso 1 1 calc R . .
C66 C 0.0941(15) 1.0718(6) 0.1140(12) 0.031(3) Uani 1 1 d . . .
H66 H 0.0215 1.0504 0.1194 0.037 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.002(14) . ?
Ir1 N1 2.008(11) . ?
Ir1 P1 2.280(3) . ?
Ir1 Cl1 2.374(3) . ?
Ir1 S1 2.426(3) . ?
Ir1 Br1 2.5538(13) . ?
S1 C12 1.775(12) . ?
S1 C13 1.859(14) . ?
P1 C16 1.825(12) . ?
P1 C22 1.842(13) . ?
P1 C28 1.846(12) . ?
N1 N2 1.210(15) . ?
N1 C7 1.464(16) . ?
N2 C6 1.410(17) . ?
C1 C2 1.38(2) . ?
C1 C6 1.417(18) . ?
C2 C3 1.39(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.40(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.435(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.364(19) . ?
C5 H5 0.9300 . ?
C7 C12 1.317(17) . ?
C7 C8 1.384(19) . ?
C8 C9 1.38(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.43(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.43(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.469(17) . ?
C11 H11 0.9300 . ?
C13 C14 1.47(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.36(2) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C15 H15B 0.9300 . ?
C16 C17 1.383(18) . ?
C16 C21 1.390(17) . ?
C17 C18 1.403(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.36(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.39(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.35(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.36(2) . ?
C22 C23 1.36(2) . ?
C23 C24 1.37(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.32(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.43(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.38(2) . ?
C28 C33 1.391(19) . ?
C29 C30 1.35(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.37(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.39(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.409(19) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
Ir2 N3 1.980(14) . ?
Ir2 C34 2.018(12) . ?
Ir2 P2 2.283(3) . ?
Ir2 Cl2 2.392(3) . ?
Ir2 S2 2.428(4) . ?
Ir2 Br2 2.5505(13) . ?
S2 C45 1.757(11) . ?
S2 C46 1.833(15) . ?
P2 C61 1.760(14) . ?
P2 C49 1.828(13) . ?
P2 C55 1.830(15) . ?
N3 N4 1.276(18) . ?
N3 C40 1.408(19) . ?
N4 C39 1.379(19) . ?
C34 C35 1.402(18) . ?
C34 C39 1.46(2) . ?
C35 C36 1.400(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.41(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.36(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.40(2) . ?
C38 H38 0.9300 . ?
C40 C45 1.35(2) . ?
C40 C41 1.38(3) . ?
C41 C42 1.42(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.26(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.45(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.489(17) . ?
C44 H44 0.9300 . ?
C46 C47 1.47(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.29(2) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C48 H48B 0.9300 . ?
C49 C54 1.374(18) . ?
C49 C50 1.391(17) . ?
C50 C51 1.33(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.40(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.37(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.40(2) . ?
C53 H53 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C56 1.33(3) . ?
C55 C60 1.42(2) . ?
C56 C57 1.47(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.28(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.36(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.46(3) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C66 1.42(2) . ?
C61 C62 1.426(19) . ?
C62 C63 1.389(18) . ?
C62 H62 0.9300 . ?
C63 C64 1.35(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.41(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.42(2) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?

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
C1 Ir1 N1 78.8(5) . . ?
C1 Ir1 P1 91.4(4) . . ?
N1 Ir1 P1 94.7(3) . . ?
C1 Ir1 Cl1 96.0(4) . . ?
N1 Ir1 Cl1 173.5(3) . . ?
P1 Ir1 Cl1 89.26(11) . . ?
C1 Ir1 S1 164.0(4) . . ?
N1 Ir1 S1 85.3(3) . . ?
P1 Ir1 S1 90.33(11) . . ?
Cl1 Ir1 S1 99.87(12) . . ?
C1 Ir1 Br1 85.8(4) . . ?
N1 Ir1 Br1 85.4(3) . . ?
P1 Ir1 Br1 177.09(9) . . ?
Cl1 Ir1 Br1 90.37(8) . . ?
S1 Ir1 Br1 92.58(8) . . ?
C12 S1 C13 108.7(6) . . ?
C12 S1 Ir1 93.0(4) . . ?
C13 S1 Ir1 111.5(5) . . ?
C16 P1 C22 99.5(6) . . ?
C16 P1 C28 101.4(6) . . ?
C22 P1 C28 108.1(6) . . ?
C16 P1 Ir1 117.8(4) . . ?
C22 P1 Ir1 117.7(4) . . ?
C28 P1 Ir1 110.6(5) . . ?
N2 N1 C7 119.4(11) . . ?
N2 N1 Ir1 121.4(10) . . ?
C7 N1 Ir1 119.1(8) . . ?
N1 N2 C6 111.8(12) . . ?
C2 C1 C6 118.8(13) . . ?
C2 C1 Ir1 131.9(11) . . ?
C6 C1 Ir1 109.3(10) . . ?
C1 C2 C3 118.3(15) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 124.7(15) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C5 115.8(13) . . ?
C3 C4 H4 122.1 . . ?
C5 C4 H4 122.1 . . ?
C6 C5 C4 119.4(13) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 N2 118.3(12) . . ?
C5 C6 C1 122.9(13) . . ?
N2 C6 C1 118.7(12) . . ?
C12 C7 C8 125.4(12) . . ?
C12 C7 N1 116.3(10) . . ?
C8 C7 N1 117.9(11) . . ?
C9 C8 C7 117.7(14) . . ?
C9 C8 H8 121.2 . . ?
C7 C8 H8 121.2 . . ?
C8 C9 C10 123.9(15) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
C11 C10 C9 113.9(14) . . ?
C11 C10 H10 123.0 . . ?
C9 C10 H10 123.0 . . ?
C10 C11 C12 122.3(13) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C7 C12 C11 116.6(11) . . ?
C7 C12 S1 126.2(9) . . ?
C11 C12 S1 117.2(9) . . ?
C14 C13 S1 111.6(11) . . ?
C14 C13 H13A 109.3 . . ?
S1 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
S1 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 122.0(16) . . ?
C15 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
C17 C16 C21 121.1(12) . . ?
C17 C16 P1 122.8(9) . . ?
C21 C16 P1 115.8(9) . . ?
C16 C17 C18 117.4(14) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C19 C18 C17 121.3(14) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.6(13) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.5(13) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 119.9(13) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C27 C22 C23 117.8(14) . . ?
C27 C22 P1 124.3(11) . . ?
C23 C22 P1 118.0(12) . . ?
C22 C23 C24 121.4(18) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 121.3(19) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 116.4(16) . . ?
C26 C25 H25 121.8 . . ?
C24 C25 H25 121.8 . . ?
C25 C26 C27 122.4(17) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C22 C27 C26 119.3(16) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C33 119.4(13) . . ?
C29 C28 P1 124.5(11) . . ?
C33 C28 P1 115.3(10) . . ?
C30 C29 C28 120.7(16) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 122.9(18) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C32 116.8(14) . . ?
C30 C31 H31 121.6 . . ?
C32 C31 H31 121.6 . . ?
C31 C32 C33 121.6(14) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 118.4(14) . . ?
C28 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
N3 Ir2 C34 78.9(6) . . ?
N3 Ir2 P2 95.8(3) . . ?
C34 Ir2 P2 91.7(4) . . ?
N3 Ir2 Cl2 173.0(4) . . ?
C34 Ir2 Cl2 97.3(4) . . ?
P2 Ir2 Cl2 90.15(11) . . ?
N3 Ir2 S2 84.1(4) . . ?
C34 Ir2 S2 163.0(4) . . ?
P2 Ir2 S2 89.70(12) . . ?
Cl2 Ir2 S2 99.67(13) . . ?
N3 Ir2 Br2 84.1(3) . . ?
C34 Ir2 Br2 85.4(4) . . ?
P2 Ir2 Br2 177.02(9) . . ?
Cl2 Ir2 Br2 89.84(8) . . ?
S2 Ir2 Br2 93.24(9) . . ?
C45 S2 C46 103.5(7) . . ?
C45 S2 Ir2 93.1(4) . . ?
C46 S2 Ir2 113.2(6) . . ?
C61 P2 C49 103.7(7) . . ?
C61 P2 C55 109.0(7) . . ?
C49 P2 C55 99.2(6) . . ?
C61 P2 Ir2 108.1(4) . . ?
C49 P2 Ir2 118.0(4) . . ?
C55 P2 Ir2 117.8(5) . . ?
N4 N3 C40 116.8(14) . . ?
N4 N3 Ir2 121.1(10) . . ?
C40 N3 Ir2 122.1(12) . . ?
N3 N4 C39 112.8(12) . . ?
C35 C34 C39 117.1(12) . . ?
C35 C34 Ir2 132.7(10) . . ?
C39 C34 Ir2 109.9(9) . . ?
C36 C35 C34 121.1(14) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.0(15) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 123.3(15) . . ?
C38 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
C37 C38 C39 117.7(15) . . ?
C37 C38 H38 121.2 . . ?
C39 C38 H38 121.2 . . ?
N4 C39 C38 121.3(15) . . ?
N4 C39 C34 116.9(13) . . ?
C38 C39 C34 121.7(14) . . ?
C45 C40 C41 122.3(15) . . ?
C45 C40 N3 115.3(14) . . ?
C41 C40 N3 122.4(18) . . ?
C40 C41 C42 118(2) . . ?
C40 C41 H41 121.1 . . ?
C42 C41 H41 121.1 . . ?
C43 C42 C41 121.0(17) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 125.9(18) . . ?
C42 C43 H43 117.1 . . ?
C44 C43 H43 117.1 . . ?
C43 C44 C45 111.9(17) . . ?
C43 C44 H44 124.1 . . ?
C45 C44 H44 124.1 . . ?
C40 C45 C44 120.4(13) . . ?
C40 C45 S2 125.1(9) . . ?
C44 C45 S2 113.3(12) . . ?
C47 C46 S2 112.4(13) . . ?
C47 C46 H46A 109.1 . . ?
S2 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
S2 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 121.2(18) . . ?
C48 C47 H47A 119.4 . . ?
C46 C47 H47A 119.4 . . ?
C47 C48 H48A 120.0 . . ?
C47 C48 H48B 120.0 . . ?
H48A C48 H48B 120.0 . . ?
C54 C49 C50 118.0(12) . . ?
C54 C49 P2 117.4(10) . . ?
C50 C49 P2 124.5(10) . . ?
C51 C50 C49 120.7(12) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 123.1(13) . . ?
C50 C51 H51 118.4 . . ?
C52 C51 H51 118.4 . . ?
C53 C52 C51 115.9(13) . . ?
C53 C52 H52 122.0 . . ?
C51 C52 H52 122.0 . . ?
C52 C53 C54 121.7(13) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C49 C54 C53 120.3(13) . . ?
C49 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C56 C55 C60 121.5(17) . . ?
C56 C55 P2 117.3(13) . . ?
C60 C55 P2 120.5(15) . . ?
C55 C56 C57 118(2) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
C58 C57 C56 123(2) . . ?
C58 C57 H57 118.7 . . ?
C56 C57 H57 118.7 . . ?
C57 C58 C59 119.7(17) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C58 C59 C60 122(2) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C55 C60 C59 115(2) . . ?
C55 C60 H60 122.3 . . ?
C59 C60 H60 122.3 . . ?
C66 C61 C62 115.3(13) . . ?
C66 C61 P2 124.0(11) . . ?
C62 C61 P2 120.0(11) . . ?
C63 C62 C61 122.4(14) . . ?
C63 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C64 C63 C62 120.6(16) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 121.2(15) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
C64 C65 C66 118.3(15) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 H65 120.8 . . ?
C61 C66 C65 121.8(15) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ir1 S1 C12 2.4(16) . . . . ?
N1 Ir1 S1 C12 0.9(5) . . . . ?
P1 Ir1 S1 C12 -93.8(4) . . . . ?
Cl1 Ir1 S1 C12 176.9(4) . . . . ?
Br1 Ir1 S1 C12 86.1(4) . . . . ?
C1 Ir1 S1 C13 -109.0(16) . . . . ?
N1 Ir1 S1 C13 -110.5(6) . . . . ?
P1 Ir1 S1 C13 154.8(5) . . . . ?
Cl1 Ir1 S1 C13 65.5(5) . . . . ?
Br1 Ir1 S1 C13 -25.3(5) . . . . ?
C1 Ir1 P1 C16 153.2(6) . . . . ?
N1 Ir1 P1 C16 -128.0(5) . . . . ?
Cl1 Ir1 P1 C16 57.1(4) . . . . ?
S1 Ir1 P1 C16 -42.7(4) . . . . ?
Br1 Ir1 P1 C16 139.9(17) . . . . ?
C1 Ir1 P1 C22 34.0(7) . . . . ?
N1 Ir1 P1 C22 112.8(6) . . . . ?
Cl1 Ir1 P1 C22 -62.1(5) . . . . ?
S1 Ir1 P1 C22 -161.9(5) . . . . ?
Br1 Ir1 P1 C22 21(2) . . . . ?
C1 Ir1 P1 C28 -91.0(6) . . . . ?
N1 Ir1 P1 C28 -12.1(6) . . . . ?
Cl1 Ir1 P1 C28 173.0(5) . . . . ?
S1 Ir1 P1 C28 73.1(5) . . . . ?
Br1 Ir1 P1 C28 -104.2(18) . . . . ?
C1 Ir1 N1 N2 -1.2(11) . . . . ?
P1 Ir1 N1 N2 -91.7(10) . . . . ?
Cl1 Ir1 N1 N2 36(4) . . . . ?
S1 Ir1 N1 N2 178.3(10) . . . . ?
Br1 Ir1 N1 N2 85.4(10) . . . . ?
C1 Ir1 N1 C7 -178.9(9) . . . . ?
P1 Ir1 N1 C7 90.6(8) . . . . ?
Cl1 Ir1 N1 C7 -142(2) . . . . ?
S1 Ir1 N1 C7 0.7(8) . . . . ?
Br1 Ir1 N1 C7 -92.3(8) . . . . ?
C7 N1 N2 C6 -179.9(10) . . . . ?
Ir1 N1 N2 C6 2.4(15) . . . . ?
N1 Ir1 C1 C2 -179.5(15) . . . . ?
P1 Ir1 C1 C2 -85.0(14) . . . . ?
Cl1 Ir1 C1 C2 4.4(14) . . . . ?
S1 Ir1 C1 C2 179.0(9) . . . . ?
Br1 Ir1 C1 C2 94.4(14) . . . . ?
N1 Ir1 C1 C6 -0.4(10) . . . . ?
P1 Ir1 C1 C6 94.1(10) . . . . ?
Cl1 Ir1 C1 C6 -176.5(9) . . . . ?
S1 Ir1 C1 C6 -2(2) . . . . ?
Br1 Ir1 C1 C6 -86.5(9) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
Ir1 C1 C2 C3 -179.0(12) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 N2 179.0(12) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
N1 N2 C6 C5 -179.9(13) . . . . ?
N1 N2 C6 C1 -2.7(17) . . . . ?
C2 C1 C6 C5 -2(2) . . . . ?
Ir1 C1 C6 C5 178.8(11) . . . . ?
C2 C1 C6 N2 -179.0(12) . . . . ?
Ir1 C1 C6 N2 1.7(16) . . . . ?
N2 N1 C7 C12 179.6(12) . . . . ?
Ir1 N1 C7 C12 -2.7(14) . . . . ?
N2 N1 C7 C8 6.5(17) . . . . ?
Ir1 N1 C7 C8 -175.8(9) . . . . ?
C12 C7 C8 C9 4(2) . . . . ?
N1 C7 C8 C9 176.7(12) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C8 C7 C12 C11 -5.2(19) . . . . ?
N1 C7 C12 C11 -177.7(11) . . . . ?
C8 C7 C12 S1 176.6(10) . . . . ?
N1 C7 C12 S1 4.1(16) . . . . ?
C10 C11 C12 C7 3(2) . . . . ?
C10 C11 C12 S1 -178.2(12) . . . . ?
C13 S1 C12 C7 110.8(12) . . . . ?
Ir1 S1 C12 C7 -3.0(11) . . . . ?
C13 S1 C12 C11 -67.4(11) . . . . ?
Ir1 S1 C12 C11 178.8(9) . . . . ?
C12 S1 C13 C14 75.4(11) . . . . ?
Ir1 S1 C13 C14 176.4(9) . . . . ?
S1 C13 C14 C15 -119.4(18) . . . . ?
C22 P1 C16 C17 116.1(11) . . . . ?
C28 P1 C16 C17 -133.2(11) . . . . ?
Ir1 P1 C16 C17 -12.4(12) . . . . ?
C22 P1 C16 C21 -57.7(11) . . . . ?
C28 P1 C16 C21 53.1(11) . . . . ?
Ir1 P1 C16 C21 173.9(9) . . . . ?
C21 C16 C17 C18 -5(2) . . . . ?
P1 C16 C17 C18 -178.5(10) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C16 -2(2) . . . . ?
C17 C16 C21 C20 5(2) . . . . ?
P1 C16 C21 C20 179.0(13) . . . . ?
C16 P1 C22 C27 140.2(18) . . . . ?
C28 P1 C22 C27 34.8(19) . . . . ?
Ir1 P1 C22 C27 -91.3(18) . . . . ?
C16 P1 C22 C23 -38.2(16) . . . . ?
C28 P1 C22 C23 -143.6(16) . . . . ?
Ir1 P1 C22 C23 90.3(15) . . . . ?
C27 C22 C23 C24 5(4) . . . . ?
P1 C22 C23 C24 -176(2) . . . . ?
C22 C23 C24 C25 -12(4) . . . . ?
C23 C24 C25 C26 14(4) . . . . ?
C24 C25 C26 C27 -10(4) . . . . ?
C23 C22 C27 C26 -1(4) . . . . ?
P1 C22 C27 C26 -179(2) . . . . ?
C25 C26 C27 C22 3(4) . . . . ?
C16 P1 C28 C29 -150.9(16) . . . . ?
C22 P1 C28 C29 -46.8(17) . . . . ?
Ir1 P1 C28 C29 83.4(15) . . . . ?
C16 P1 C28 C33 39.5(12) . . . . ?
C22 P1 C28 C33 143.5(11) . . . . ?
Ir1 P1 C28 C33 -86.2(12) . . . . ?
C33 C28 C29 C30 -4(3) . . . . ?
P1 C28 C29 C30 -173.0(18) . . . . ?
C28 C29 C30 C31 1(4) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C29 C28 C33 C32 5(2) . . . . ?
P1 C28 C33 C32 174.9(12) . . . . ?
C31 C32 C33 C28 -3(2) . . . . ?
N3 Ir2 S2 C45 1.2(5) . . . . ?
C34 Ir2 S2 C45 2.3(13) . . . . ?
P2 Ir2 S2 C45 97.0(4) . . . . ?
Cl2 Ir2 S2 C45 -172.9(4) . . . . ?
Br2 Ir2 S2 C45 -82.5(4) . . . . ?
N3 Ir2 S2 C46 107.3(7) . . . . ?
C34 Ir2 S2 C46 108.4(14) . . . . ?
P2 Ir2 S2 C46 -156.9(6) . . . . ?
Cl2 Ir2 S2 C46 -66.8(6) . . . . ?
Br2 Ir2 S2 C46 23.6(6) . . . . ?
N3 Ir2 P2 C61 10.9(7) . . . . ?
C34 Ir2 P2 C61 89.9(7) . . . . ?
Cl2 Ir2 P2 C61 -172.8(5) . . . . ?
S2 Ir2 P2 C61 -73.1(5) . . . . ?
Br2 Ir2 P2 C61 97.4(18) . . . . ?
N3 Ir2 P2 C49 128.0(6) . . . . ?
C34 Ir2 P2 C49 -153.0(6) . . . . ?
Cl2 Ir2 P2 C49 -55.7(5) . . . . ?
S2 Ir2 P2 C49 43.9(5) . . . . ?
Br2 Ir2 P2 C49 -145.6(17) . . . . ?
N3 Ir2 P2 C55 -113.0(7) . . . . ?
C34 Ir2 P2 C55 -34.0(7) . . . . ?
Cl2 Ir2 P2 C55 63.3(6) . . . . ?
S2 Ir2 P2 C55 162.9(6) . . . . ?
Br2 Ir2 P2 C55 -27(2) . . . . ?
C34 Ir2 N3 N4 5.0(10) . . . . ?
P2 Ir2 N3 N4 95.5(10) . . . . ?
Cl2 Ir2 N3 N4 -52(4) . . . . ?
S2 Ir2 N3 N4 -175.4(10) . . . . ?
Br2 Ir2 N3 N4 -81.5(10) . . . . ?
C34 Ir2 N3 C40 -177.8(11) . . . . ?
P2 Ir2 N3 C40 -87.2(10) . . . . ?
Cl2 Ir2 N3 C40 125(3) . . . . ?
S2 Ir2 N3 C40 1.9(10) . . . . ?
Br2 Ir2 N3 C40 95.8(10) . . . . ?
C40 N3 N4 C39 179.9(11) . . . . ?
Ir2 N3 N4 C39 -2.7(15) . . . . ?
N3 Ir2 C34 C35 -178.2(13) . . . . ?
P2 Ir2 C34 C35 86.2(13) . . . . ?
Cl2 Ir2 C34 C35 -4.2(13) . . . . ?
S2 Ir2 C34 C35 -179.4(8) . . . . ?
Br2 Ir2 C34 C35 -93.4(13) . . . . ?
N3 Ir2 C34 C39 -5.4(9) . . . . ?
P2 Ir2 C34 C39 -101.0(9) . . . . ?
Cl2 Ir2 C34 C39 168.6(9) . . . . ?
S2 Ir2 C34 C39 -6.6(19) . . . . ?
Br2 Ir2 C34 C39 79.4(9) . . . . ?
C39 C34 C35 C36 2(2) . . . . ?
Ir2 C34 C35 C36 174.2(11) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
N3 N4 C39 C38 179.8(13) . . . . ?
N3 N4 C39 C34 -2.5(17) . . . . ?
C37 C38 C39 N4 179.6(13) . . . . ?
C37 C38 C39 C34 2(2) . . . . ?
C35 C34 C39 N4 -179.8(12) . . . . ?
Ir2 C34 C39 N4 6.1(15) . . . . ?
C35 C34 C39 C38 -2(2) . . . . ?
Ir2 C34 C39 C38 -176.2(12) . . . . ?
N4 N3 C40 C45 172.1(12) . . . . ?
Ir2 N3 C40 C45 -5.2(16) . . . . ?
N4 N3 C40 C41 -7(2) . . . . ?
Ir2 N3 C40 C41 175.2(11) . . . . ?
C45 C40 C41 C42 2(2) . . . . ?
N3 C40 C41 C42 -178.5(13) . . . . ?
C40 C41 C42 C43 6(3) . . . . ?
C41 C42 C43 C44 -9(3) . . . . ?
C42 C43 C44 C45 4(3) . . . . ?
C41 C40 C45 C44 -7(2) . . . . ?
N3 C40 C45 C44 173.9(11) . . . . ?
C41 C40 C45 S2 -173.6(11) . . . . ?
N3 C40 C45 S2 6.9(17) . . . . ?
C43 C44 C45 C40 3.6(19) . . . . ?
C43 C44 C45 S2 172.1(11) . . . . ?
C46 S2 C45 C40 -119.5(12) . . . . ?
Ir2 S2 C45 C40 -4.8(11) . . . . ?
C46 S2 C45 C44 72.7(10) . . . . ?
Ir2 S2 C45 C44 -172.6(8) . . . . ?
C45 S2 C46 C47 -82.3(14) . . . . ?
Ir2 S2 C46 C47 178.3(11) . . . . ?
S2 C46 C47 C48 120(2) . . . . ?
C61 P2 C49 C54 -55.8(11) . . . . ?
C55 P2 C49 C54 56.5(12) . . . . ?
Ir2 P2 C49 C54 -175.1(8) . . . . ?
C61 P2 C49 C50 127.4(11) . . . . ?
C55 P2 C49 C50 -120.3(12) . . . . ?
Ir2 P2 C49 C50 8.1(13) . . . . ?
C54 C49 C50 C51 5(2) . . . . ?
P2 C49 C50 C51 -177.8(11) . . . . ?
C49 C50 C51 C52 -4(2) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C51 C52 C53 C54 2(2) . . . . ?
C50 C49 C54 C53 -2.7(19) . . . . ?
P2 C49 C54 C53 -179.8(10) . . . . ?
C52 C53 C54 C49 -1(2) . . . . ?
C61 P2 C55 C56 163.3(17) . . . . ?
C49 P2 C55 C56 55.3(17) . . . . ?
Ir2 P2 C55 C56 -73.2(17) . . . . ?
C61 P2 C55 C60 -7.1(15) . . . . ?
C49 P2 C55 C60 -115.1(14) . . . . ?
Ir2 P2 C55 C60 116.4(13) . . . . ?
C60 C55 C56 C57 -1(3) . . . . ?
P2 C55 C56 C57 -171.4(19) . . . . ?
C55 C56 C57 C58 -7(4) . . . . ?
C56 C57 C58 C59 6(4) . . . . ?
C57 C58 C59 C60 3(4) . . . . ?
C56 C55 C60 C59 9(3) . . . . ?
P2 C55 C60 C59 179.1(15) . . . . ?
C58 C59 C60 C55 -10(3) . . . . ?
C49 P2 C61 C66 157.7(11) . . . . ?
C55 P2 C61 C66 52.7(13) . . . . ?
Ir2 P2 C61 C66 -76.4(11) . . . . ?
C49 P2 C61 C62 -31.8(11) . . . . ?
C55 P2 C61 C62 -136.8(10) . . . . ?
Ir2 P2 C61 C62 94.1(10) . . . . ?
C66 C61 C62 C63 -6.9(18) . . . . ?
P2 C61 C62 C63 -178.2(10) . . . . ?
C61 C62 C63 C64 3(2) . . . . ?
C62 C63 C64 C65 0(3) . . . . ?
C63 C64 C65 C66 1(3) . . . . ?
C62 C61 C66 C65 8.3(19) . . . . ?
P2 C61 C66 C65 179.2(12) . . . . ?
C64 C65 C66 C61 -6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         3.166
_refine_diff_density_min         -3.212
_refine_diff_density_rms         0.237
