# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H39 Cl4 Ir O2 P2 S'
_chemical_formula_weight         991.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   9.0297(5)
_cell_length_b                   10.6379(6)
_cell_length_c                   40.142(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.521(2)
_cell_angle_gamma                90.00
_cell_volume                     3852.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6600
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    3.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3033
_exptl_absorpt_correction_T_max  0.6954
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27821
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8768
_reflns_number_gt                7790
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0225P)²+6.7455P] 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         8768
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.222086(16) 0.604806(13) 0.360096(4) 0.01532(5) Uani 1 1 d . . .
Cl1 Cl 0.06516(11) 0.64548(9) 0.30987(2) 0.0226(2) Uani 1 1 d . . .
Cl2 Cl 0.00506(11) 0.63485(9) 0.39350(3) 0.0227(2) Uani 1 1 d . . .
S1 S 0.14292(11) 0.39269(9) 0.34395(3) 0.0215(2) Uani 1 1 d . . .
P1 P 0.43496(11) 0.58118(9) 0.33527(3) 0.0169(2) Uani 1 1 d . . .
P2 P 0.27263(11) 0.80768(9) 0.37308(3) 0.0175(2) Uani 1 1 d . . .
O1 O 0.5628(3) 0.5769(2) 0.36503(7) 0.0209(6) Uani 1 1 d . . .
O2 O 0.4434(3) 0.8429(2) 0.36650(7) 0.0218(6) Uani 1 1 d . . .
C1 C 0.3552(4) 0.5469(3) 0.40006(10) 0.0188(8) Uani 1 1 d . . .
C2 C 0.3094(5) 0.5077(4) 0.43085(10) 0.0240(9) Uani 1 1 d . . .
H2 H 0.2065 0.5073 0.4349 0.029 Uiso 1 1 calc R . .
C3 C 0.4094(5) 0.4688(4) 0.45599(11) 0.0300(10) Uani 1 1 d . . .
H3 H 0.3741 0.4407 0.4767 0.036 Uiso 1 1 calc R . .
C4 C 0.5597(5) 0.4709(4) 0.45116(11) 0.0312(10) Uani 1 1 d . . .
H4 H 0.6279 0.4465 0.4687 0.037 Uiso 1 1 calc R . .
C5 C 0.6108(5) 0.5085(4) 0.42083(10) 0.0256(9) Uani 1 1 d . . .
H5 H 0.7140 0.5106 0.4171 0.031 Uiso 1 1 calc R . .
C6 C 0.5081(5) 0.5429(4) 0.39601(10) 0.0216(9) Uani 1 1 d . . .
C7 C 0.5064(4) 0.6940(4) 0.30653(10) 0.0207(9) Uani 1 1 d . . .
C8 C 0.6590(5) 0.7087(4) 0.30485(11) 0.0258(9) Uani 1 1 d . . .
H8 H 0.7246 0.6644 0.3198 0.031 Uiso 1 1 calc R . .
C9 C 0.7146(5) 0.7890(4) 0.28106(12) 0.0313(11) Uani 1 1 d . . .
H9 H 0.8187 0.7996 0.2798 0.038 Uiso 1 1 calc R . .
C10 C 0.6198(5) 0.8531(4) 0.25939(11) 0.0300(10) Uani 1 1 d . . .
H10 H 0.6588 0.9081 0.2433 0.036 Uiso 1 1 calc R . .
C11 C 0.4689(5) 0.8384(4) 0.26080(11) 0.0286(10) Uani 1 1 d . . .
H11 H 0.4041 0.8824 0.2456 0.034 Uiso 1 1 calc R . .
C12 C 0.4111(5) 0.7587(4) 0.28454(10) 0.0244(9) Uani 1 1 d . . .
H12 H 0.3069 0.7487 0.2857 0.029 Uiso 1 1 calc R . .
C13 C 0.4643(4) 0.4344(4) 0.31393(10) 0.0191(8) Uani 1 1 d . . .
C14 C 0.4252(5) 0.4238(4) 0.28028(11) 0.0259(9) Uani 1 1 d . . .
H14 H 0.3825 0.4935 0.2686 0.031 Uiso 1 1 calc R . .
C15 C 0.4479(5) 0.3127(4) 0.26370(11) 0.0316(11) Uani 1 1 d . . .
H15 H 0.4202 0.3056 0.2407 0.038 Uiso 1 1 calc R . .
C16 C 0.5109(5) 0.2117(4) 0.28054(13) 0.0355(12) Uani 1 1 d . . .
H16 H 0.5273 0.1353 0.2690 0.043 Uiso 1 1 calc R . .
C17 C 0.5501(5) 0.2208(4) 0.31390(12) 0.0338(11) Uani 1 1 d . . .
H17 H 0.5938 0.1509 0.3253 0.041 Uiso 1 1 calc R . .
C18 C 0.5261(5) 0.3320(4) 0.33095(11) 0.0278(10) Uani 1 1 d . . .
H18 H 0.5517 0.3380 0.3541 0.033 Uiso 1 1 calc R . .
C19 C 0.5331(5) 0.9268(4) 0.38501(10) 0.0238(9) Uani 1 1 d . . .
C20 C 0.4894(5) 1.0484(4) 0.39163(11) 0.0307(10) Uani 1 1 d . . .
H20 H 0.3969 1.0791 0.3828 0.037 Uiso 1 1 calc R . .
C21 C 0.5813(6) 1.1250(5) 0.41118(12) 0.0405(13) Uani 1 1 d . . .
H21 H 0.5516 1.2084 0.4161 0.049 Uiso 1 1 calc R . .
C22 C 0.7162(6) 1.0803(5) 0.42355(13) 0.0484(15) Uani 1 1 d . . .
H22 H 0.7788 1.1325 0.4373 0.058 Uiso 1 1 calc R . .
C23 C 0.7602(5) 0.9596(6) 0.41599(12) 0.0448(14) Uani 1 1 d . . .
H23 H 0.8545 0.9300 0.4239 0.054 Uiso 1 1 calc R . .
C24 C 0.6683(5) 0.8819(5) 0.39704(12) 0.0341(11) Uani 1 1 d . . .
H24 H 0.6978 0.7982 0.3923 0.041 Uiso 1 1 calc R . .
C25 C 0.2553(4) 0.8598(4) 0.41593(10) 0.0206(9) Uani 1 1 d . . .
C26 C 0.3533(5) 0.8114(4) 0.44080(10) 0.0246(9) Uani 1 1 d . . .
H26 H 0.4190 0.7451 0.4356 0.029 Uiso 1 1 calc R . .
C27 C 0.3548(5) 0.8597(4) 0.47280(11) 0.0324(11) Uani 1 1 d . . .
H27 H 0.4220 0.8268 0.4895 0.039 Uiso 1 1 calc R . .
C28 C 0.2596(6) 0.9552(5) 0.48063(12) 0.0401(12) Uani 1 1 d . . .
H28 H 0.2613 0.9883 0.5026 0.048 Uiso 1 1 calc R . .
C29 C 0.1627(6) 1.0025(5) 0.45671(12) 0.0387(12) Uani 1 1 d . . .
H29 H 0.0959 1.0674 0.4623 0.046 Uiso 1 1 calc R . .
C30 C 0.1612(5) 0.9563(4) 0.42439(11) 0.0263(9) Uani 1 1 d . . .
H30 H 0.0949 0.9914 0.4079 0.032 Uiso 1 1 calc R . .
C31 C 0.1653(4) 0.9176(3) 0.34696(10) 0.0196(8) Uani 1 1 d . . .
C32 C 0.2366(5) 0.9955(4) 0.32490(10) 0.0238(9) Uani 1 1 d . . .
H32 H 0.3418 0.9952 0.3245 0.029 Uiso 1 1 calc R . .
C33 C 0.1544(5) 1.0736(4) 0.30357(11) 0.0301(10) Uani 1 1 d . . .
H33 H 0.2030 1.1271 0.2886 0.036 Uiso 1 1 calc R . .
C34 C 0.0014(6) 1.0733(4) 0.30414(11) 0.0311(11) Uani 1 1 d . . .
H34 H -0.0551 1.1266 0.2894 0.037 Uiso 1 1 calc R . .
C35 C -0.0695(5) 0.9962(4) 0.32595(11) 0.0306(10) Uani 1 1 d . . .
H35 H -0.1746 0.9973 0.3265 0.037 Uiso 1 1 calc R . .
C36 C 0.0118(5) 0.9173(4) 0.34706(11) 0.0249(9) Uani 1 1 d . . .
H36 H -0.0375 0.8627 0.3617 0.030 Uiso 1 1 calc R . .
C37 C 0.1678(5) 0.2828(4) 0.37839(11) 0.0264(10) Uani 1 1 d . . .
H37A H 0.1800 0.1960 0.3700 0.032 Uiso 1 1 calc R . .
H37B H 0.2560 0.3053 0.3926 0.032 Uiso 1 1 calc R . .
C38 C 0.0278(5) 0.2938(4) 0.39772(11) 0.0330(11) Uani 1 1 d . . .
H38A H 0.0185 0.2209 0.4128 0.040 Uiso 1 1 calc R . .
H38B H 0.0302 0.3715 0.4113 0.040 Uiso 1 1 calc R . .
C39 C -0.1005(5) 0.2973(4) 0.37244(11) 0.0305(10) Uani 1 1 d . . .
H39A H -0.1911 0.3272 0.3830 0.037 Uiso 1 1 calc R . .
H39B H -0.1199 0.2121 0.3633 0.037 Uiso 1 1 calc R . .
C40 C -0.0602(5) 0.3867(4) 0.34456(11) 0.0263(9) Uani 1 1 d . . .
H40A H -0.1005 0.4716 0.3487 0.032 Uiso 1 1 calc R . .
H40B H -0.1023 0.3560 0.3229 0.032 Uiso 1 1 calc R . .
C41 C 0.0051(6) 0.3155(6) 0.52182(13) 0.0497(14) Uani 1 1 d . . .
H41A H -0.0002 0.3940 0.5350 0.060 Uiso 1 1 calc R . .
H41B H -0.0516 0.2501 0.5333 0.060 Uiso 1 1 calc R . .
Cl3 Cl -0.07561(19) 0.34059(16) 0.48222(4) 0.0633(4) Uani 1 1 d . . .
Cl4 Cl 0.18875(18) 0.26863(16) 0.52029(4) 0.0664(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C1 2.056(4) . ?
Ir P1 2.2179(10) . ?
Ir P2 2.2620(10) . ?
Ir Cl2 2.4436(10) . ?
Ir S1 2.4458(10) . ?
Ir Cl1 2.4513(10) . ?
S1 C37 1.817(4) . ?
S1 C40 1.836(4) . ?
P1 O1 1.625(3) . ?
P1 C7 1.804(4) . ?
P1 C13 1.806(4) . ?
P2 O2 1.620(3) . ?
P2 C25 1.821(4) . ?
P2 C31 1.821(4) . ?
O1 C6 1.406(5) . ?
O2 C19 1.397(5) . ?
C1 C2 1.385(5) . ?
C1 C6 1.398(6) . ?
C2 C3 1.387(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.380(6) . ?
C5 C6 1.381(6) . ?
C7 C12 1.388(6) . ?
C7 C8 1.392(6) . ?
C8 C9 1.391(6) . ?
C9 C10 1.375(6) . ?
C10 C11 1.375(6) . ?
C11 C12 1.394(6) . ?
C13 C14 1.386(6) . ?
C13 C18 1.390(6) . ?
C14 C15 1.376(6) . ?
C15 C16 1.380(7) . ?
C16 C17 1.373(7) . ?
C17 C18 1.389(6) . ?
C19 C24 1.378(6) . ?
C19 C20 1.382(6) . ?
C20 C21 1.383(6) . ?
C21 C22 1.379(8) . ?
C22 C23 1.382(8) . ?
C23 C24 1.376(7) . ?
C25 C30 1.384(6) . ?
C25 C26 1.403(6) . ?
C26 C27 1.383(6) . ?
C27 C28 1.376(7) . ?
C28 C29 1.366(7) . ?
C29 C30 1.387(6) . ?
C31 C36 1.386(6) . ?
C31 C32 1.391(6) . ?
C32 C33 1.385(6) . ?
C33 C34 1.383(7) . ?
C34 C35 1.378(6) . ?
C35 C36 1.381(6) . ?
C37 C38 1.516(6) . ?
C38 C39 1.507(6) . ?
C39 C40 1.524(6) . ?
C41 Cl4 1.736(6) . ?
C41 Cl3 1.740(5) . ?

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 Ir P1 80.10(11) . . ?
C1 Ir P2 90.06(11) . . ?
P1 Ir P2 92.38(4) . . ?
C1 Ir Cl2 93.82(11) . . ?
P1 Ir Cl2 173.26(4) . . ?
P2 Ir Cl2 84.69(3) . . ?
C1 Ir S1 94.84(11) . . ?
P1 Ir S1 91.46(4) . . ?
P2 Ir S1 174.24(4) . . ?
Cl2 Ir S1 91.94(3) . . ?
C1 Ir Cl1 172.52(10) . . ?
P1 Ir Cl1 97.56(4) . . ?
P2 Ir Cl1 97.15(3) . . ?
Cl2 Ir Cl1 88.84(3) . . ?
S1 Ir Cl1 78.07(3) . . ?
C37 S1 C40 93.3(2) . . ?
C37 S1 Ir 111.54(14) . . ?
C40 S1 Ir 108.00(14) . . ?
O1 P1 C7 103.08(17) . . ?
O1 P1 C13 102.10(16) . . ?
C7 P1 C13 102.00(18) . . ?
O1 P1 Ir 105.96(11) . . ?
C7 P1 Ir 123.60(14) . . ?
C13 P1 Ir 117.34(13) . . ?
O2 P2 C25 101.87(16) . . ?
O2 P2 C31 104.12(17) . . ?
C25 P2 C31 106.42(18) . . ?
O2 P2 Ir 111.53(11) . . ?
C25 P2 Ir 118.90(13) . . ?
C31 P2 Ir 112.53(13) . . ?
C6 O1 P1 113.0(2) . . ?
C19 O2 P2 126.5(3) . . ?
C2 C1 C6 115.5(4) . . ?
C2 C1 Ir 126.8(3) . . ?
C6 C1 Ir 117.7(3) . . ?
C1 C2 C3 121.9(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 119.8(4) . . ?
C4 C5 C6 118.3(4) . . ?
C5 C6 C1 124.0(4) . . ?
C5 C6 O1 117.1(4) . . ?
C1 C6 O1 118.9(3) . . ?
C12 C7 C8 120.1(4) . . ?
C12 C7 P1 120.5(3) . . ?
C8 C7 P1 119.2(3) . . ?
C9 C8 C7 119.3(4) . . ?
C10 C9 C8 120.4(4) . . ?
C11 C10 C9 120.5(4) . . ?
C10 C11 C12 119.9(4) . . ?
C7 C12 C11 119.7(4) . . ?
C14 C13 C18 119.7(4) . . ?
C14 C13 P1 119.7(3) . . ?
C18 C13 P1 120.6(3) . . ?
C15 C14 C13 120.3(4) . . ?
C14 C15 C16 120.0(4) . . ?
C17 C16 C15 120.4(4) . . ?
C16 C17 C18 120.1(4) . . ?
C17 C18 C13 119.6(4) . . ?
C24 C19 C20 120.9(4) . . ?
C24 C19 O2 116.7(4) . . ?
C20 C19 O2 122.4(4) . . ?
C19 C20 C21 119.4(5) . . ?
C22 C21 C20 120.0(5) . . ?
C21 C22 C23 119.9(5) . . ?
C24 C23 C22 120.5(5) . . ?
C23 C24 C19 119.2(5) . . ?
C30 C25 C26 118.2(4) . . ?
C30 C25 P2 122.5(3) . . ?
C26 C25 P2 118.8(3) . . ?
C27 C26 C25 120.3(4) . . ?
C28 C27 C26 120.4(4) . . ?
C29 C28 C27 119.9(4) . . ?
C28 C29 C30 120.5(4) . . ?
C25 C30 C29 120.7(4) . . ?
C36 C31 C32 119.6(4) . . ?
C36 C31 P2 120.2(3) . . ?
C32 C31 P2 119.9(3) . . ?
C33 C32 C31 120.0(4) . . ?
C34 C33 C32 119.8(4) . . ?
C35 C34 C33 120.3(4) . . ?
C34 C35 C36 120.2(4) . . ?
C35 C36 C31 120.1(4) . . ?
C38 C37 S1 105.2(3) . . ?
C39 C38 C37 106.9(4) . . ?
C38 C39 C40 107.9(4) . . ?
C39 C40 S1 107.6(3) . . ?
Cl4 C41 Cl3 112.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.136
_database_code_depnum_ccdc_archive 'CCDC 1025244'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H41 Ir N4 O2 P2'
_chemical_formula_weight         947.98

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'
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   Pbca

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

_cell_length_a                   14.7866(7)
_cell_length_b                   17.6171(8)
_cell_length_c                   30.5710(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7963.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8378
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3792
_exptl_absorpt_coefficient_mu    3.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2751
_exptl_absorpt_correction_T_max  0.4425
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42086
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9143
_reflns_number_gt                7590
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0364P)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_number_reflns         9143
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.459568(8) 0.178104(6) 0.404400(4) 0.01656(5) Uani 1 1 d . . .
P1 P 0.35996(5) 0.19937(5) 0.35077(3) 0.02044(17) Uani 1 1 d . . .
P2 P 0.58954(5) 0.21708(4) 0.37108(3) 0.01997(17) Uani 1 1 d . . .
O1 O 0.26367(15) 0.16538(13) 0.36817(7) 0.0273(5) Uani 1 1 d . . .
O2 O 0.59907(15) 0.30666(12) 0.38275(8) 0.0270(5) Uani 1 1 d . . .
N1 N 0.53593(16) 0.15375(14) 0.46236(8) 0.0188(5) Uani 1 1 d . . .
N2 N 0.49143(19) 0.06108(14) 0.39802(8) 0.0204(5) Uani 1 1 d . . .
N3 N 0.49135(18) 0.00874(14) 0.36519(8) 0.0233(6) Uani 1 1 d . . .
N4 N 0.57635(19) -0.03646(14) 0.42090(9) 0.0253(6) Uani 1 1 d . . .
C1 C 0.3396(2) 0.15248(16) 0.43759(10) 0.0200(6) Uani 1 1 d . . .
C2 C 0.3293(2) 0.13620(16) 0.48215(10) 0.0236(7) Uani 1 1 d . . .
H2 H 0.3807 0.1384 0.5007 0.028 Uiso 1 1 calc R . .
C3 C 0.2457(2) 0.11682(18) 0.50007(11) 0.0293(8) Uani 1 1 d . . .
H3 H 0.2410 0.1062 0.5305 0.035 Uiso 1 1 calc R . .
C4 C 0.1698(2) 0.11296(17) 0.47403(11) 0.0284(7) Uani 1 1 d . . .
H4 H 0.1132 0.0994 0.4864 0.034 Uiso 1 1 calc R . .
C5 C 0.1763(2) 0.12899(18) 0.42960(11) 0.0272(7) Uani 1 1 d . . .
H5 H 0.1247 0.1265 0.4112 0.033 Uiso 1 1 calc R . .
C6 C 0.2601(2) 0.14860(17) 0.41307(10) 0.0216(7) Uani 1 1 d . . .
C7 C 0.3635(2) 0.15626(18) 0.29673(10) 0.0225(7) Uani 1 1 d . . .
C8 C 0.3667(2) 0.07778(18) 0.29474(10) 0.0294(7) Uani 1 1 d . . .
H8 H 0.3700 0.0490 0.3210 0.035 Uiso 1 1 calc R . .
C9 C 0.3651(3) 0.0412(2) 0.25498(12) 0.0399(9) Uani 1 1 d . . .
H9 H 0.3678 -0.0127 0.2538 0.048 Uiso 1 1 calc R . .
C10 C 0.3595(3) 0.0827(2) 0.21667(12) 0.0392(9) Uani 1 1 d . . .
H10 H 0.3584 0.0574 0.1892 0.047 Uiso 1 1 calc R . .
C11 C 0.3554(3) 0.1605(2) 0.21838(11) 0.0365(9) Uani 1 1 d . . .
H11 H 0.3512 0.1889 0.1920 0.044 Uiso 1 1 calc R . .
C12 C 0.3575(2) 0.1978(2) 0.25816(10) 0.0294(8) Uani 1 1 d . . .
H12 H 0.3548 0.2517 0.2591 0.035 Uiso 1 1 calc R . .
C13 C 0.3345(2) 0.29878(17) 0.34055(10) 0.0226(7) Uani 1 1 d . . .
C14 C 0.2536(2) 0.33033(18) 0.35419(10) 0.0275(7) Uani 1 1 d . . .
H14 H 0.2080 0.2991 0.3666 0.033 Uiso 1 1 calc R . .
C15 C 0.2393(2) 0.4080(2) 0.34962(12) 0.0352(8) Uani 1 1 d . . .
H15 H 0.1839 0.4297 0.3591 0.042 Uiso 1 1 calc R . .
C16 C 0.3051(3) 0.4535(2) 0.33134(12) 0.0403(9) Uani 1 1 d . . .
H16 H 0.2951 0.5065 0.3283 0.048 Uiso 1 1 calc R . .
C17 C 0.3856(3) 0.4220(2) 0.31747(13) 0.0410(9) Uani 1 1 d . . .
H17 H 0.4311 0.4533 0.3050 0.049 Uiso 1 1 calc R . .
C18 C 0.4000(2) 0.34511(19) 0.32179(12) 0.0321(8) Uani 1 1 d . . .
H18 H 0.4551 0.3235 0.3118 0.039 Uiso 1 1 calc R . .
C19 C 0.4553(2) 0.29156(17) 0.42073(10) 0.0192(6) Uani 1 1 d . . .
C20 C 0.3893(2) 0.32930(17) 0.44487(10) 0.0242(7) Uani 1 1 d . . .
H20 H 0.3376 0.3017 0.4542 0.029 Uiso 1 1 calc R . .
C21 C 0.3957(2) 0.40533(18) 0.45581(11) 0.0289(7) Uani 1 1 d . . .
H21 H 0.3487 0.4287 0.4722 0.035 Uiso 1 1 calc R . .
C22 C 0.4694(2) 0.44702(19) 0.44319(12) 0.0339(8) Uani 1 1 d . . .
H22 H 0.4736 0.4992 0.4507 0.041 Uiso 1 1 calc R . .
C23 C 0.5376(2) 0.41266(19) 0.41940(12) 0.0310(8) Uani 1 1 d . . .
H23 H 0.5898 0.4405 0.4109 0.037 Uiso 1 1 calc R . .
C24 C 0.5285(2) 0.33736(19) 0.40820(10) 0.0222(7) Uani 1 1 d . . .
C25 C 0.6048(2) 0.21429(18) 0.31262(10) 0.0230(7) Uani 1 1 d . . .
C26 C 0.5851(2) 0.1466(2) 0.29049(11) 0.0302(7) Uani 1 1 d . . .
H26 H 0.5633 0.1036 0.3060 0.036 Uiso 1 1 calc R . .
C27 C 0.5979(2) 0.1431(2) 0.24559(12) 0.0381(9) Uani 1 1 d . . .
H27 H 0.5858 0.0972 0.2304 0.046 Uiso 1 1 calc R . .
C28 C 0.6279(2) 0.2056(3) 0.22297(12) 0.0443(10) Uani 1 1 d . . .
H28 H 0.6364 0.2026 0.1922 0.053 Uiso 1 1 calc R . .
C29 C 0.6455(2) 0.2723(2) 0.24451(12) 0.0406(9) Uani 1 1 d . . .
H29 H 0.6652 0.3155 0.2285 0.049 Uiso 1 1 calc R . .
C30 C 0.6349(2) 0.2770(2) 0.28932(11) 0.0310(8) Uani 1 1 d . . .
H30 H 0.6481 0.3231 0.3041 0.037 Uiso 1 1 calc R . .
C31 C 0.6936(2) 0.17747(18) 0.39245(10) 0.0240(7) Uani 1 1 d . . .
C32 C 0.7455(2) 0.2162(2) 0.42254(11) 0.0333(8) Uani 1 1 d . . .
H32 H 0.7301 0.2666 0.4306 0.040 Uiso 1 1 calc R . .
C33 C 0.8208(3) 0.1810(3) 0.44099(13) 0.0478(11) Uani 1 1 d . . .
H33 H 0.8574 0.2076 0.4614 0.057 Uiso 1 1 calc R . .
C34 C 0.8418(3) 0.1080(3) 0.42951(14) 0.0550(12) Uani 1 1 d . . .
H34 H 0.8930 0.0840 0.4422 0.066 Uiso 1 1 calc R . .
C35 C 0.7897(3) 0.0691(3) 0.39995(13) 0.0543(12) Uani 1 1 d . . .
H35 H 0.8050 0.0184 0.3924 0.065 Uiso 1 1 calc R . .
C36 C 0.7154(2) 0.1032(2) 0.38110(11) 0.0363(9) Uani 1 1 d . . .
H36 H 0.6794 0.0762 0.3606 0.044 Uiso 1 1 calc R . .
C37 C 0.5588(2) 0.20430(18) 0.49338(10) 0.0239(7) Uani 1 1 d . . .
H37 H 0.5381 0.2551 0.4907 0.029 Uiso 1 1 calc R . .
C38 C 0.6113(2) 0.18488(18) 0.52899(11) 0.0296(8) Uani 1 1 d . . .
H38 H 0.6274 0.2220 0.5501 0.036 Uiso 1 1 calc R . .
C39 C 0.6401(2) 0.11105(19) 0.53341(11) 0.0321(8) Uani 1 1 d . . .
H39 H 0.6754 0.0964 0.5580 0.039 Uiso 1 1 calc R . .
C40 C 0.6174(2) 0.05857(18) 0.50198(10) 0.0289(7) Uani 1 1 d . . .
H40 H 0.6368 0.0074 0.5046 0.035 Uiso 1 1 calc R . .
C41 C 0.5658(2) 0.08117(17) 0.46644(10) 0.0210(6) Uani 1 1 d . . .
C42 C 0.5434(2) 0.03262(17) 0.43001(10) 0.0217(6) Uani 1 1 d . . .
C43 C 0.5428(2) -0.04783(18) 0.38033(11) 0.0243(7) Uani 1 1 d . . .
C44 C 0.5660(2) -0.11692(19) 0.35320(12) 0.0300(8) Uani 1 1 d . . .
C45 C 0.6689(2) -0.1238(2) 0.35066(14) 0.0449(10) Uani 1 1 d . . .
H45A H 0.6935 -0.0803 0.3346 0.067 Uiso 1 1 calc R . .
H45B H 0.6851 -0.1709 0.3355 0.067 Uiso 1 1 calc R . .
H45C H 0.6942 -0.1245 0.3803 0.067 Uiso 1 1 calc R . .
C46 C 0.5268(3) -0.18816(19) 0.37515(15) 0.0450(11) Uani 1 1 d . . .
H46A H 0.5516 -0.1930 0.4048 0.067 Uiso 1 1 calc R . .
H46B H 0.5430 -0.2331 0.3580 0.067 Uiso 1 1 calc R . .
H46C H 0.4608 -0.1838 0.3767 0.067 Uiso 1 1 calc R . .
C47 C 0.5267(3) -0.1092(2) 0.30726(13) 0.0463(11) Uani 1 1 d . . .
H47A H 0.4610 -0.1029 0.3092 0.069 Uiso 1 1 calc R . .
H47B H 0.5406 -0.1550 0.2903 0.069 Uiso 1 1 calc R . .
H47C H 0.5533 -0.0649 0.2928 0.069 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
Ir C19 2.061(3) . ?
Ir C1 2.092(3) . ?
Ir N2 2.124(3) . ?
Ir N1 2.144(2) . ?
Ir P1 2.2356(8) . ?
Ir P2 2.2809(8) . ?
P1 O1 1.634(2) . ?
P1 C13 1.818(3) . ?
P1 C7 1.819(3) . ?
P2 O2 1.624(2) . ?
P2 C25 1.802(3) . ?
P2 C31 1.811(3) . ?
O1 C6 1.405(3) . ?
O2 C24 1.409(4) . ?
N1 C37 1.344(4) . ?
N1 C41 1.359(4) . ?
N2 C42 1.341(4) . ?
N2 N3 1.363(3) . ?
N3 C43 1.337(4) . ?
N4 C42 1.340(4) . ?
N4 C43 1.350(4) . ?
C1 C6 1.397(4) . ?
C1 C2 1.400(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.377(5) . ?
C4 C5 1.391(5) . ?
C5 C6 1.382(4) . ?
C7 C8 1.385(4) . ?
C7 C12 1.391(4) . ?
C8 C9 1.376(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.373(5) . ?
C11 C12 1.383(5) . ?
C13 C14 1.384(4) . ?
C13 C18 1.390(5) . ?
C14 C15 1.391(5) . ?
C15 C16 1.380(5) . ?
C16 C17 1.380(5) . ?
C17 C18 1.376(5) . ?
C19 C20 1.393(4) . ?
C19 C24 1.403(4) . ?
C20 C21 1.384(4) . ?
C21 C22 1.369(5) . ?
C22 C23 1.383(5) . ?
C23 C24 1.377(5) . ?
C25 C30 1.388(4) . ?
C25 C26 1.402(5) . ?
C26 C27 1.387(5) . ?
C27 C28 1.373(6) . ?
C28 C29 1.373(6) . ?
C29 C30 1.381(5) . ?
C31 C32 1.379(5) . ?
C31 C36 1.392(4) . ?
C32 C33 1.393(5) . ?
C33 C34 1.369(6) . ?
C34 C35 1.370(6) . ?
C35 C36 1.379(5) . ?
C37 C38 1.380(4) . ?
C38 C39 1.375(4) . ?
C39 C40 1.375(4) . ?
C40 C41 1.386(4) . ?
C41 C42 1.443(4) . ?
C43 C44 1.512(4) . ?
C44 C47 1.526(5) . ?
C44 C45 1.528(5) . ?
C44 C46 1.537(5) . ?

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
C19 Ir C1 93.78(11) . . ?
C19 Ir N2 166.03(11) . . ?
C1 Ir N2 91.32(11) . . ?
C19 Ir N1 90.57(11) . . ?
C1 Ir N1 90.14(10) . . ?
N2 Ir N1 76.40(9) . . ?
C19 Ir P1 89.71(9) . . ?
C1 Ir P1 80.41(9) . . ?
N2 Ir P1 103.98(7) . . ?
N1 Ir P1 170.54(7) . . ?
C19 Ir P2 80.91(9) . . ?
C1 Ir P2 174.63(8) . . ?
N2 Ir P2 93.69(8) . . ?
N1 Ir P2 89.18(7) . . ?
P1 Ir P2 100.20(3) . . ?
O1 P1 C13 103.23(13) . . ?
O1 P1 C7 99.64(13) . . ?
C13 P1 C7 104.60(14) . . ?
O1 P1 Ir 105.90(9) . . ?
C13 P1 Ir 115.06(10) . . ?
C7 P1 Ir 125.26(10) . . ?
O2 P2 C25 103.51(14) . . ?
O2 P2 C31 102.79(14) . . ?
C25 P2 C31 103.94(14) . . ?
O2 P2 Ir 105.51(9) . . ?
C25 P2 Ir 122.70(11) . . ?
C31 P2 Ir 116.02(11) . . ?
C6 O1 P1 115.35(19) . . ?
C24 O2 P2 115.46(19) . . ?
C37 N1 C41 118.5(3) . . ?
C37 N1 Ir 125.7(2) . . ?
C41 N1 Ir 115.8(2) . . ?
C42 N2 N3 106.5(2) . . ?
C42 N2 Ir 115.0(2) . . ?
N3 N2 Ir 136.39(19) . . ?
C43 N3 N2 104.4(2) . . ?
C42 N4 C43 101.1(3) . . ?
C6 C1 C2 114.8(3) . . ?
C6 C1 Ir 117.7(2) . . ?
C2 C1 Ir 127.5(2) . . ?
C3 C2 C1 122.0(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 119.9(3) . . ?
C6 C5 C4 118.0(3) . . ?
C5 C6 C1 124.8(3) . . ?
C5 C6 O1 116.3(3) . . ?
C1 C6 O1 118.8(3) . . ?
C8 C7 C12 119.4(3) . . ?
C8 C7 P1 117.2(2) . . ?
C12 C7 P1 123.2(3) . . ?
C9 C8 C7 120.4(3) . . ?
C8 C9 C10 120.1(3) . . ?
C11 C10 C9 119.9(3) . . ?
C10 C11 C12 120.5(3) . . ?
C11 C12 C7 119.8(3) . . ?
C14 C13 C18 119.4(3) . . ?
C14 C13 P1 120.9(2) . . ?
C18 C13 P1 119.5(3) . . ?
C13 C14 C15 119.8(3) . . ?
C16 C15 C14 120.3(3) . . ?
C15 C16 C17 119.9(3) . . ?
C18 C17 C16 119.9(3) . . ?
C17 C18 C13 120.7(3) . . ?
C20 C19 C24 114.2(3) . . ?
C20 C19 Ir 127.8(2) . . ?
C24 C19 Ir 117.9(2) . . ?
C21 C20 C19 122.9(3) . . ?
C22 C21 C20 120.4(3) . . ?
C21 C22 C23 119.6(3) . . ?
C24 C23 C22 118.8(3) . . ?
C23 C24 C19 124.2(3) . . ?
C23 C24 O2 115.8(3) . . ?
C19 C24 O2 120.1(3) . . ?
C30 C25 C26 119.7(3) . . ?
C30 C25 P2 121.8(3) . . ?
C26 C25 P2 118.4(2) . . ?
C27 C26 C25 119.1(3) . . ?
C28 C27 C26 120.5(4) . . ?
C29 C28 C27 120.4(3) . . ?
C28 C29 C30 120.4(4) . . ?
C29 C30 C25 119.9(4) . . ?
C32 C31 C36 120.2(3) . . ?
C32 C31 P2 121.6(3) . . ?
C36 C31 P2 118.0(3) . . ?
C31 C32 C33 119.7(4) . . ?
C34 C33 C32 119.7(4) . . ?
C33 C34 C35 120.7(4) . . ?
C34 C35 C36 120.4(4) . . ?
C35 C36 C31 119.3(4) . . ?
N1 C37 C38 122.3(3) . . ?
C39 C38 C37 119.1(3) . . ?
C40 C39 C38 119.4(3) . . ?
C39 C40 C41 119.3(3) . . ?
N1 C41 C40 121.4(3) . . ?
N1 C41 C42 114.3(3) . . ?
C40 C41 C42 124.2(3) . . ?
N4 C42 N2 113.4(3) . . ?
N4 C42 C41 127.9(3) . . ?
N2 C42 C41 118.2(3) . . ?
N3 C43 N4 114.6(3) . . ?
N3 C43 C44 122.6(3) . . ?
N4 C43 C44 122.7(3) . . ?
C43 C44 C47 110.3(3) . . ?
C43 C44 C45 108.5(3) . . ?
C47 C44 C45 109.8(3) . . ?
C43 C44 C46 109.4(3) . . ?
C47 C44 C46 109.3(3) . . ?
C45 C44 C46 109.5(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.110
_database_code_depnum_ccdc_archive 'CCDC 1025245'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.21 H39.41 Cl2.41 Ir N4 O3 P2'
_chemical_formula_weight         990.31

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.2294(6)
_cell_length_b                   22.1241(10)
_cell_length_c                   14.3469(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5169(10)
_cell_angle_gamma                90.00
_cell_volume                     4152.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7460
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1971
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4757
_exptl_absorpt_correction_T_max  0.7216
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31860
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9538
_reflns_number_gt                8234
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_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)+(0.0441P)²+19.9829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9538
_refine_ls_number_parameters     491
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.059
_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
Ir Ir 0.822169(14) 0.230150(8) 0.295095(12) 0.01705(7) Uani 1 1 d . . .
P1 P 0.93586(10) 0.17330(6) 0.23920(9) 0.0211(3) Uani 1 1 d . . .
P2 P 0.68032(10) 0.17584(6) 0.23665(9) 0.0192(3) Uani 1 1 d . . .
O1 O 1.0271(3) 0.21803(17) 0.2189(3) 0.0263(8) Uani 1 1 d . . .
O2 O 0.9850(3) 0.12412(18) 0.3112(3) 0.0294(9) Uani 1 1 d . . .
H2 H 0.960(5) 0.126(3) 0.368(5) 0.044 Uiso 1 1 d . . .
O3 O 0.6508(3) 0.19666(16) 0.1280(2) 0.0231(8) Uani 1 1 d . . .
N1 N 0.7373(3) 0.28627(19) 0.3779(3) 0.0195(8) Uani 1 1 d . . .
N2 N 0.8498(3) 0.1934(2) 0.4283(3) 0.0213(9) Uani 1 1 d . . .
N3 N 0.8986(3) 0.14222(19) 0.4634(3) 0.0223(9) Uani 1 1 d . . .
N4 N 0.8154(4) 0.1833(2) 0.5747(3) 0.0274(10) Uani 1 1 d . . .
C1 C 0.9521(4) 0.2851(2) 0.3218(4) 0.0214(10) Uani 1 1 d . . .
C2 C 0.9645(4) 0.3372(3) 0.3767(4) 0.0263(11) Uani 1 1 d . . .
H2A H 0.9140 0.3475 0.4146 0.032 Uiso 1 1 calc R . .
C3 C 1.0499(5) 0.3748(3) 0.3773(4) 0.0335(13) Uani 1 1 d . . .
H3 H 1.0571 0.4100 0.4155 0.040 Uiso 1 1 calc R . .
C4 C 1.1226(5) 0.3605(3) 0.3231(5) 0.0387(15) Uani 1 1 d . . .
H4 H 1.1787 0.3870 0.3216 0.046 Uiso 1 1 calc R . .
C5 C 1.1165(4) 0.3080(3) 0.2702(4) 0.0345(13) Uani 1 1 d . . .
H5 H 1.1681 0.2974 0.2337 0.041 Uiso 1 1 calc R . .
C6 C 1.0323(4) 0.2720(2) 0.2727(4) 0.0256(11) Uani 1 1 d . . .
C7 C 0.9128(4) 0.1325(2) 0.1298(4) 0.0236(11) Uani 1 1 d . . .
C8 C 0.8906(4) 0.1639(3) 0.0464(4) 0.0285(12) Uani 1 1 d . . .
H8 H 0.8911 0.2068 0.0469 0.034 Uiso 1 1 calc R . .
C9 C 0.8678(5) 0.1334(3) -0.0378(4) 0.0313(13) Uani 1 1 d . . .
H9 H 0.8524 0.1552 -0.0951 0.038 Uiso 1 1 calc R . .
C10 C 0.8672(5) 0.0713(3) -0.0387(4) 0.0371(14) Uani 1 1 d . . .
H10 H 0.8526 0.0503 -0.0969 0.044 Uiso 1 1 calc R . .
C11 C 0.8877(6) 0.0394(3) 0.0441(5) 0.0467(18) Uani 1 1 d . . .
H11 H 0.8861 -0.0035 0.0431 0.056 Uiso 1 1 calc R . .
C12 C 0.9109(5) 0.0698(3) 0.1294(4) 0.0353(14) Uani 1 1 d . . .
H12 H 0.9252 0.0479 0.1868 0.042 Uiso 1 1 calc R . .
C13 C 0.7775(4) 0.2746(2) 0.1683(3) 0.0193(10) Uani 1 1 d . . .
C14 C 0.8173(4) 0.3288(2) 0.1375(4) 0.0229(11) Uani 1 1 d . . .
H14 H 0.8737 0.3472 0.1758 0.028 Uiso 1 1 calc R . .
C15 C 0.7772(4) 0.3565(3) 0.0536(4) 0.0267(11) Uani 1 1 d . . .
H15 H 0.8056 0.3935 0.0363 0.032 Uiso 1 1 calc R . .
C16 C 0.6958(4) 0.3306(3) -0.0056(4) 0.0288(12) Uani 1 1 d . . .
H16 H 0.6692 0.3495 -0.0636 0.035 Uiso 1 1 calc R . .
C17 C 0.6542(4) 0.2772(3) 0.0211(4) 0.0261(11) Uani 1 1 d . . .
H17 H 0.5983 0.2589 -0.0180 0.031 Uiso 1 1 calc R . .
C18 C 0.6953(4) 0.2509(2) 0.1055(4) 0.0206(10) Uani 1 1 d . . .
C19 C 0.6815(4) 0.0949(2) 0.2268(4) 0.0229(11) Uani 1 1 d . . .
C20 C 0.6349(5) 0.0661(3) 0.1454(4) 0.0386(15) Uani 1 1 d . . .
H20 H 0.6042 0.0892 0.0929 0.046 Uiso 1 1 calc R . .
C21 C 0.6336(6) 0.0038(3) 0.1417(5) 0.0483(18) Uani 1 1 d . . .
H21 H 0.6019 -0.0158 0.0861 0.058 Uiso 1 1 calc R . .
C22 C 0.6771(5) -0.0303(3) 0.2169(5) 0.0447(17) Uani 1 1 d . . .
H22 H 0.6746 -0.0731 0.2134 0.054 Uiso 1 1 calc R . .
C23 C 0.7246(5) -0.0022(3) 0.2975(5) 0.0377(14) Uani 1 1 d . . .
H23 H 0.7556 -0.0256 0.3495 0.045 Uiso 1 1 calc R . .
C24 C 0.7268(5) 0.0606(3) 0.3021(4) 0.0317(13) Uani 1 1 d . . .
H24 H 0.7596 0.0800 0.3575 0.038 Uiso 1 1 calc R . .
C25 C 0.5638(4) 0.1910(2) 0.2838(4) 0.0209(10) Uani 1 1 d . . .
C26 C 0.4838(4) 0.2229(3) 0.2328(4) 0.0299(12) Uani 1 1 d . . .
H26 H 0.4889 0.2361 0.1707 0.036 Uiso 1 1 calc R . .
C27 C 0.3965(5) 0.2356(3) 0.2717(5) 0.0368(14) Uani 1 1 d . . .
H27 H 0.3420 0.2572 0.2359 0.044 Uiso 1 1 calc R . .
C28 C 0.3881(5) 0.2171(3) 0.3619(5) 0.0359(14) Uani 1 1 d . . .
H28 H 0.3276 0.2254 0.3880 0.043 Uiso 1 1 calc R . .
C29 C 0.4679(5) 0.1866(3) 0.4141(4) 0.0380(14) Uani 1 1 d . . .
H29 H 0.4628 0.1744 0.4768 0.046 Uiso 1 1 calc R . .
C30 C 0.5554(4) 0.1735(3) 0.3757(4) 0.0306(12) Uani 1 1 d . . .
H30 H 0.6102 0.1525 0.4122 0.037 Uiso 1 1 calc R . .
C31 C 0.6812(4) 0.3346(2) 0.3465(4) 0.0255(11) Uani 1 1 d . . .
H31 H 0.6781 0.3462 0.2824 0.031 Uiso 1 1 calc R . .
C32 C 0.6277(5) 0.3683(3) 0.4040(4) 0.0310(12) Uani 1 1 d . . .
H32 H 0.5878 0.4019 0.3793 0.037 Uiso 1 1 calc R . .
C33 C 0.6325(4) 0.3525(3) 0.4972(4) 0.0324(13) Uani 1 1 d . . .
H33 H 0.5975 0.3758 0.5380 0.039 Uiso 1 1 calc R . .
C34 C 0.6890(4) 0.3025(3) 0.5311(4) 0.0301(12) Uani 1 1 d . . .
H34 H 0.6921 0.2904 0.5950 0.036 Uiso 1 1 calc R . .
C35 C 0.7409(4) 0.2705(2) 0.4704(4) 0.0231(11) Uani 1 1 d . . .
C36 C 0.8023(4) 0.2166(2) 0.4950(4) 0.0229(11) Uani 1 1 d . . .
C37 C 0.8752(4) 0.1379(2) 0.5512(3) 0.0246(11) Uani 1 1 d . . .
C38 C 0.9117(5) 0.0851(3) 0.6141(4) 0.0279(12) Uani 1 1 d . . .
C39 C 0.8730(7) 0.0263(3) 0.5656(5) 0.055(2) Uani 1 1 d . . .
H39A H 0.7982 0.0257 0.5571 0.082 Uiso 1 1 calc R . .
H39B H 0.8997 -0.0081 0.6047 0.082 Uiso 1 1 calc R . .
H39C H 0.8963 0.0236 0.5040 0.082 Uiso 1 1 calc R . .
C40 C 0.8736(9) 0.0914(4) 0.7083(5) 0.075(3) Uani 1 1 d . . .
H40A H 0.8974 0.1298 0.7376 0.113 Uiso 1 1 calc R . .
H40B H 0.9000 0.0579 0.7496 0.113 Uiso 1 1 calc R . .
H40C H 0.7987 0.0905 0.6986 0.113 Uiso 1 1 calc R . .
C41 C 1.0289(6) 0.0834(4) 0.6286(6) 0.063(2) Uani 1 1 d . . .
H41A H 1.0528 0.0797 0.5673 0.095 Uiso 1 1 calc R . .
H41B H 1.0530 0.0487 0.6682 0.095 Uiso 1 1 calc R . .
H41C H 1.0558 0.1208 0.6595 0.095 Uiso 1 1 calc R . .
C42 C 0.3524(10) 0.0664(7) 0.2169(9) 0.110(5) Uiso 0.854(7) 1 d PD . .
H42A H 0.3978 0.1017 0.2316 0.132 Uiso 0.854(7) 1 calc PR . .
H42B H 0.3826 0.0318 0.2552 0.132 Uiso 0.854(7) 1 calc PR . .
Cl1 Cl 0.3450(3) 0.04880(17) 0.0987(3) 0.0955(13) Uiso 0.854(7) 1 d PD . .
Cl2 Cl 0.2303(3) 0.0829(2) 0.2473(3) 0.1190(16) Uiso 0.854(7) 1 d PD . .
C43 C 0.527(2) 0.0046(11) 0.4321(14) 0.083(9) Uiso 0.349(4) 1 d PD A -1
H43A H 0.5944 -0.0009 0.4108 0.100 Uiso 0.349(4) 1 calc PR A -1
H43B H 0.4931 0.0392 0.3964 0.100 Uiso 0.349(4) 1 calc PR A -1
Cl3 Cl 0.5473(8) 0.0230(5) 0.5432(7) 0.110 Uiso 0.349(4) 1 d PD A -1
Cl4 Cl 0.4574(7) -0.0572(4) 0.4022(7) 0.102(3) Uiso 0.349(4) 1 d PD A -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
Ir N2 2.058(4) . ?
Ir C13 2.076(5) . ?
Ir C1 2.094(5) . ?
Ir N1 2.146(4) . ?
Ir P1 2.2010(13) . ?
Ir P2 2.2808(13) . ?
P1 O2 1.573(4) . ?
P1 O1 1.620(4) . ?
P1 C7 1.797(5) . ?
P2 O3 1.616(4) . ?
P2 C19 1.797(5) . ?
P2 C25 1.804(5) . ?
O1 C6 1.419(6) . ?
O3 C18 1.395(6) . ?
N1 C31 1.341(7) . ?
N1 C35 1.367(6) . ?
N2 C36 1.324(6) . ?
N2 N3 1.363(6) . ?
N3 C37 1.344(6) . ?
N4 C36 1.350(7) . ?
N4 C37 1.352(7) . ?
C1 C6 1.388(7) . ?
C1 C2 1.394(7) . ?
C2 C3 1.401(8) . ?
C3 C4 1.361(9) . ?
C4 C5 1.382(9) . ?
C5 C6 1.373(8) . ?
C7 C8 1.377(7) . ?
C7 C12 1.387(8) . ?
C8 C9 1.378(8) . ?
C9 C10 1.372(9) . ?
C10 C11 1.374(9) . ?
C11 C12 1.390(8) . ?
C13 C14 1.406(7) . ?
C13 C18 1.407(7) . ?
C14 C15 1.383(7) . ?
C15 C16 1.392(8) . ?
C16 C17 1.382(8) . ?
C17 C18 1.381(7) . ?
C19 C24 1.383(8) . ?
C19 C20 1.390(8) . ?
C20 C21 1.379(9) . ?
C21 C22 1.371(10) . ?
C22 C23 1.380(9) . ?
C23 C24 1.391(8) . ?
C25 C26 1.387(8) . ?
C25 C30 1.394(7) . ?
C26 C27 1.384(8) . ?
C27 C28 1.377(9) . ?
C28 C29 1.378(9) . ?
C29 C30 1.385(8) . ?
C31 C32 1.381(8) . ?
C32 C33 1.374(8) . ?
C33 C34 1.383(8) . ?
C34 C35 1.380(7) . ?
C35 C36 1.456(7) . ?
C37 C38 1.512(7) . ?
C38 C40 1.518(8) . ?
C38 C39 1.526(9) . ?
C38 C41 1.534(10) . ?
C42 Cl1 1.729(12) . ?
C42 Cl2 1.772(12) . ?
C43 Cl3 1.629(17) . ?
C43 Cl4 1.669(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir C13 171.49(17) . . ?
N2 Ir C1 91.79(18) . . ?
C13 Ir C1 90.2(2) . . ?
N2 Ir N1 75.54(16) . . ?
C13 Ir N1 96.12(17) . . ?
C1 Ir N1 92.63(18) . . ?
N2 Ir P1 94.34(12) . . ?
C13 Ir P1 94.16(14) . . ?
C1 Ir P1 79.12(15) . . ?
N1 Ir P1 166.85(12) . . ?
N2 Ir P2 99.02(13) . . ?
C13 Ir P2 79.38(14) . . ?
C1 Ir P2 168.96(14) . . ?
N1 Ir P2 92.23(12) . . ?
P1 Ir P2 97.73(5) . . ?
O2 P1 O1 107.1(2) . . ?
O2 P1 C7 103.1(2) . . ?
O1 P1 C7 100.6(2) . . ?
O2 P1 Ir 113.21(15) . . ?
O1 P1 Ir 106.49(15) . . ?
C7 P1 Ir 124.65(18) . . ?
O3 P2 C19 102.2(2) . . ?
O3 P2 C25 102.2(2) . . ?
C19 P2 C25 103.5(2) . . ?
O3 P2 Ir 105.79(14) . . ?
C19 P2 Ir 122.55(18) . . ?
C25 P2 Ir 117.79(17) . . ?
C6 O1 P1 113.2(3) . . ?
C18 O3 P2 114.7(3) . . ?
C31 N1 C35 117.8(4) . . ?
C31 N1 Ir 125.8(4) . . ?
C35 N1 Ir 116.4(3) . . ?
C36 N2 N3 107.7(4) . . ?
C36 N2 Ir 118.7(4) . . ?
N3 N2 Ir 132.9(3) . . ?
C37 N3 N2 104.1(4) . . ?
C36 N4 C37 101.6(4) . . ?
C6 C1 C2 115.1(5) . . ?
C6 C1 Ir 117.1(4) . . ?
C2 C1 Ir 127.5(4) . . ?
C1 C2 C3 121.4(5) . . ?
C4 C3 C2 119.7(6) . . ?
C3 C4 C5 121.3(6) . . ?
C6 C5 C4 117.0(6) . . ?
C5 C6 C1 125.2(5) . . ?
C5 C6 O1 116.7(5) . . ?
C1 C6 O1 118.1(5) . . ?
C8 C7 C12 120.0(5) . . ?
C8 C7 P1 119.5(4) . . ?
C12 C7 P1 120.4(4) . . ?
C7 C8 C9 120.4(5) . . ?
C10 C9 C8 119.9(5) . . ?
C9 C10 C11 120.4(6) . . ?
C10 C11 C12 120.1(6) . . ?
C7 C12 C11 119.2(5) . . ?
C14 C13 C18 114.0(5) . . ?
C14 C13 Ir 127.5(4) . . ?
C18 C13 Ir 118.5(4) . . ?
C15 C14 C13 122.5(5) . . ?
C14 C15 C16 120.8(5) . . ?
C17 C16 C15 119.0(5) . . ?
C18 C17 C16 118.9(5) . . ?
C17 C18 O3 116.2(5) . . ?
C17 C18 C13 124.8(5) . . ?
O3 C18 C13 119.0(4) . . ?
C24 C19 C20 119.5(5) . . ?
C24 C19 P2 119.5(4) . . ?
C20 C19 P2 121.0(4) . . ?
C21 C20 C19 119.4(6) . . ?
C22 C21 C20 121.2(6) . . ?
C21 C22 C23 119.9(6) . . ?
C22 C23 C24 119.5(6) . . ?
C19 C24 C23 120.5(6) . . ?
C26 C25 C30 118.6(5) . . ?
C26 C25 P2 121.7(4) . . ?
C30 C25 P2 119.6(4) . . ?
C27 C26 C25 120.6(6) . . ?
C28 C27 C26 120.4(6) . . ?
C27 C28 C29 119.7(6) . . ?
C28 C29 C30 120.3(6) . . ?
C29 C30 C25 120.4(6) . . ?
N1 C31 C32 122.5(5) . . ?
C33 C32 C31 119.4(5) . . ?
C32 C33 C34 119.3(5) . . ?
C35 C34 C33 118.8(5) . . ?
N1 C35 C34 122.2(5) . . ?
N1 C35 C36 112.4(4) . . ?
C34 C35 C36 125.3(5) . . ?
N2 C36 N4 112.7(5) . . ?
N2 C36 C35 116.8(5) . . ?
N4 C36 C35 130.5(5) . . ?
N3 C37 N4 113.9(5) . . ?
N3 C37 C38 121.1(5) . . ?
N4 C37 C38 125.0(5) . . ?
C37 C38 C40 110.0(5) . . ?
C37 C38 C39 109.3(5) . . ?
C40 C38 C39 110.5(6) . . ?
C37 C38 C41 109.1(5) . . ?
C40 C38 C41 110.1(6) . . ?
C39 C38 C41 107.8(6) . . ?
Cl1 C42 Cl2 111.5(8) . . ?
Cl3 C43 Cl4 117.4(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 N3 0.93(7) 1.73(7) 2.641(6) 167(7) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.009
_refine_diff_density_min         -2.088
_refine_diff_density_rms         0.148
_database_code_depnum_ccdc_archive 'CCDC 1025246'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H53 Ir N4 O3 P2'
_chemical_formula_weight         988.08

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.0395(6)
_cell_length_b                   20.7656(9)
_cell_length_c                   14.4577(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8210(9)
_cell_angle_gamma                90.00
_cell_volume                     4449.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.15

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3047
_exptl_absorpt_correction_T_max  0.5744
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32724
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10235
_reflns_number_gt                8622
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0473P)²+2.6034P] 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         10235
_refine_ls_number_parameters     497
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.155
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.174804(10) 0.356415(7) 0.797143(10) 0.02119(6) Uani 1 1 d . . .
P1 P 0.07359(8) 0.35807(5) 0.66659(8) 0.0257(2) Uani 1 1 d . . .
P2 P 0.16693(7) 0.46269(5) 0.83555(8) 0.0256(2) Uani 1 1 d . . .
O1 O 0.0772(2) 0.46921(13) 0.8849(2) 0.0315(7) Uani 1 1 d . . .
O2 O 0.0405(2) 0.28404(13) 0.64859(19) 0.0305(6) Uani 1 1 d . . .
O3 O 0.0992(2) 0.38041(14) 0.5696(2) 0.0346(7) Uani 1 1 d . . .
N1 N 0.2707(2) 0.33638(15) 0.9212(2) 0.0232(7) Uani 1 1 d . . .
N2 N 0.2996(3) 0.36399(15) 0.7525(2) 0.0267(8) Uani 1 1 d . . .
N3 N 0.3290(3) 0.38242(17) 0.6717(3) 0.0308(8) Uani 1 1 d . . .
N4 N 0.4502(3) 0.36498(19) 0.7855(3) 0.0368(9) Uani 1 1 d . . .
C1 C 0.0659(3) 0.35296(18) 0.8668(3) 0.0249(8) Uani 1 1 d . . .
C2 C 0.0168(3) 0.2982(2) 0.8863(3) 0.0294(9) Uani 1 1 d . . .
H2 H 0.0358 0.2571 0.8685 0.035 Uiso 1 1 calc R . .
C3 C -0.0582(3) 0.3021(2) 0.9304(3) 0.0377(11) Uani 1 1 d . . .
H3 H -0.0895 0.2640 0.9421 0.045 Uiso 1 1 calc R . .
C4 C -0.0877(3) 0.3614(2) 0.9573(4) 0.0388(11) Uani 1 1 d . . .
H4 H -0.1398 0.3641 0.9861 0.047 Uiso 1 1 calc R . .
C5 C -0.0408(3) 0.4165(2) 0.9422(3) 0.0324(10) Uani 1 1 d . . .
H5 H -0.0594 0.4574 0.9616 0.039 Uiso 1 1 calc R . .
C6 C 0.0334(3) 0.41128(19) 0.8984(3) 0.0271(9) Uani 1 1 d . . .
C7 C 0.1512(3) 0.5247(2) 0.7473(3) 0.0332(10) Uani 1 1 d . . .
C8 C 0.0949(4) 0.5771(2) 0.7551(4) 0.0536(14) Uani 1 1 d . . .
H8 H 0.0667 0.5815 0.8088 0.064 Uiso 1 1 calc R . .
C9 C 0.0803(6) 0.6227(3) 0.6839(5) 0.079(2) Uani 1 1 d . . .
H9 H 0.0397 0.6574 0.6872 0.095 Uiso 1 1 calc R . .
C10 C 0.1248(6) 0.6175(3) 0.6081(4) 0.072(2) Uani 1 1 d . . .
H10 H 0.1157 0.6492 0.5601 0.087 Uiso 1 1 calc R . .
C11 C 0.1818(4) 0.5672(2) 0.6016(4) 0.0537(14) Uani 1 1 d . . .
H11 H 0.2131 0.5647 0.5499 0.064 Uiso 1 1 calc R . .
C12 C 0.1944(3) 0.5197(2) 0.6700(3) 0.0386(11) Uani 1 1 d . . .
H12 H 0.2323 0.4839 0.6640 0.046 Uiso 1 1 calc R . .
C13 C 0.2542(3) 0.49473(19) 0.9246(3) 0.0316(9) Uani 1 1 d . . .
C14 C 0.2478(4) 0.4899(3) 1.0194(3) 0.0441(12) Uani 1 1 d . . .
H14 H 0.1963 0.4706 1.0377 0.053 Uiso 1 1 calc R . .
C15 C 0.3169(4) 0.5134(3) 1.0869(4) 0.0588(16) Uani 1 1 d . . .
H15 H 0.3121 0.5106 1.1514 0.071 Uiso 1 1 calc R . .
C16 C 0.3921(4) 0.5408(3) 1.0610(5) 0.0661(18) Uani 1 1 d . . .
H16 H 0.4389 0.5574 1.1073 0.079 Uiso 1 1 calc R . .
C17 C 0.3987(5) 0.5437(4) 0.9697(5) 0.077(2) Uani 1 1 d . . .
H17 H 0.4513 0.5620 0.9521 0.093 Uiso 1 1 calc R . .
C18 C 0.3314(4) 0.5209(3) 0.9007(4) 0.0556(15) Uani 1 1 d . . .
H18 H 0.3382 0.5232 0.8366 0.067 Uiso 1 1 calc R . .
C19 C 0.1688(3) 0.25827(18) 0.7664(3) 0.0238(8) Uani 1 1 d . . .
C20 C 0.2263(3) 0.20892(19) 0.8077(3) 0.0292(9) Uani 1 1 d . . .
H20 H 0.2749 0.2196 0.8564 0.035 Uiso 1 1 calc R . .
C21 C 0.2146(4) 0.14559(19) 0.7799(3) 0.0341(10) Uani 1 1 d . . .
H21 H 0.2551 0.1138 0.8096 0.041 Uiso 1 1 calc R . .
C22 C 0.1448(3) 0.1276(2) 0.7095(3) 0.0359(11) Uani 1 1 d . . .
H22 H 0.1366 0.0837 0.6917 0.043 Uiso 1 1 calc R . .
C23 C 0.0865(3) 0.1748(2) 0.6648(3) 0.0324(10) Uani 1 1 d . . .
H23 H 0.0389 0.1640 0.6152 0.039 Uiso 1 1 calc R . .
C24 C 0.1002(3) 0.23750(19) 0.6946(3) 0.0277(9) Uani 1 1 d . . .
C25 C -0.0309(3) 0.4009(2) 0.6597(3) 0.0315(9) Uani 1 1 d . . .
C26 C -0.1025(3) 0.3734(3) 0.6949(4) 0.0426(12) Uani 1 1 d . . .
H26 H -0.0975 0.3309 0.7196 0.051 Uiso 1 1 calc R . .
C27 C -0.1824(3) 0.4089(3) 0.6939(4) 0.0504(14) Uani 1 1 d . . .
H27 H -0.2313 0.3903 0.7183 0.060 Uiso 1 1 calc R . .
C28 C -0.1900(4) 0.4697(3) 0.6581(4) 0.0557(16) Uani 1 1 d . . .
H28 H -0.2443 0.4933 0.6571 0.067 Uiso 1 1 calc R . .
C29 C -0.1194(4) 0.4969(3) 0.6237(4) 0.0551(15) Uani 1 1 d . . .
H29 H -0.1247 0.5395 0.5996 0.066 Uiso 1 1 calc R . .
C30 C -0.0402(3) 0.4627(2) 0.6237(3) 0.0418(12) Uani 1 1 d . . .
H30 H 0.0081 0.4819 0.5988 0.050 Uiso 1 1 calc R . .
C31 C 0.1591(4) 0.3413(2) 0.5234(3) 0.0420(12) Uani 1 1 d . . .
H31A H 0.2099 0.3262 0.5700 0.063 Uiso 1 1 calc R . .
H31B H 0.1820 0.3673 0.4759 0.063 Uiso 1 1 calc R . .
H31C H 0.1259 0.3042 0.4932 0.063 Uiso 1 1 calc R . .
C32 C 0.2508(3) 0.31923(19) 1.0047(3) 0.0277(9) Uani 1 1 d . . .
H32 H 0.1894 0.3189 1.0125 0.033 Uiso 1 1 calc R . .
C33 C 0.3156(3) 0.3021(2) 1.0797(3) 0.0376(11) Uani 1 1 d . . .
H33 H 0.2991 0.2901 1.1378 0.045 Uiso 1 1 calc R . .
C34 C 0.4051(3) 0.3027(3) 1.0691(3) 0.0452(12) Uani 1 1 d . . .
H34 H 0.4510 0.2910 1.1200 0.054 Uiso 1 1 calc R . .
C35 C 0.4272(3) 0.3205(2) 0.9835(3) 0.0392(11) Uani 1 1 d . . .
H35 H 0.4885 0.3216 0.9750 0.047 Uiso 1 1 calc R . .
C36 C 0.3590(3) 0.3368(2) 0.9105(3) 0.0295(9) Uani 1 1 d . . .
C37 C 0.3725(3) 0.3545(2) 0.8171(3) 0.0299(9) Uani 1 1 d . . .
C38 C 0.4190(3) 0.3819(2) 0.6956(3) 0.0353(10) Uani 1 1 d . . .
C39 C 0.4806(4) 0.4019(3) 0.6273(4) 0.0519(14) Uani 1 1 d . . .
C40 C 0.4324(5) 0.3950(4) 0.5260(4) 0.076(2) Uani 1 1 d . . .
H40A H 0.4135 0.3501 0.5141 0.115 Uiso 1 1 calc R . .
H40B H 0.4735 0.4073 0.4832 0.115 Uiso 1 1 calc R . .
H40C H 0.3793 0.4230 0.5155 0.115 Uiso 1 1 calc R . .
C41 C 0.5056(6) 0.4716(4) 0.6469(6) 0.097(3) Uani 1 1 d . . .
H41A H 0.5449 0.4861 0.6035 0.145 Uiso 1 1 calc R . .
H41B H 0.5375 0.4760 0.7116 0.145 Uiso 1 1 calc R . .
H41C H 0.4508 0.4979 0.6383 0.145 Uiso 1 1 calc R . .
C42 C 0.5672(5) 0.3618(4) 0.6429(6) 0.087(3) Uani 1 1 d . . .
H42A H 0.5526 0.3168 0.6265 0.131 Uiso 1 1 calc R . .
H42B H 0.5957 0.3645 0.7090 0.131 Uiso 1 1 calc R . .
H42C H 0.6087 0.3785 0.6033 0.131 Uiso 1 1 calc R . .
C43 C 0.5662(11) 0.1430(6) 0.7867(11) 0.192(7) Uiso 1 1 d D . .
H43A H 0.6053 0.1053 0.8012 0.288 Uiso 1 1 calc R . .
H43B H 0.5381 0.1418 0.7203 0.288 Uiso 1 1 calc R . .
H43C H 0.5191 0.1424 0.8259 0.288 Uiso 1 1 calc R . .
C44 C 0.6227(9) 0.2047(6) 0.8063(8) 0.156(5) Uiso 1 1 d D . .
H44A H 0.6833 0.1993 0.7894 0.187 Uiso 1 1 calc R . .
H44B H 0.5922 0.2418 0.7713 0.187 Uiso 1 1 calc R . .
C45 C 0.6287(9) 0.2136(6) 0.9120(8) 0.164(5) Uiso 1 1 d D . .
H45A H 0.6635 0.1779 0.9464 0.197 Uiso 1 1 calc R . .
H45B H 0.5676 0.2142 0.9289 0.197 Uiso 1 1 calc R . .
C46 C 0.6776(10) 0.2795(7) 0.9371(9) 0.185(6) Uiso 1 1 d D . .
H46A H 0.6424 0.3141 0.9006 0.222 Uiso 1 1 calc R . .
H46B H 0.7377 0.2780 0.9178 0.222 Uiso 1 1 calc R . .
C47 C 0.6902(9) 0.2969(7) 1.0454(8) 0.160(5) Uiso 1 1 d D . .
H47A H 0.6998 0.3440 1.0514 0.192 Uiso 1 1 calc R . .
H47B H 0.6326 0.2873 1.0671 0.192 Uiso 1 1 calc R . .
C48 C 0.7615(9) 0.2660(6) 1.1093(9) 0.174(5) Uiso 1 1 d D . .
H48A H 0.7669 0.2211 1.0903 0.262 Uiso 1 1 calc R . .
H48B H 0.7474 0.2674 1.1730 0.262 Uiso 1 1 calc R . .
H48C H 0.8185 0.2885 1.1080 0.262 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
Ir C1 2.066(4) . ?
Ir C19 2.084(4) . ?
Ir N2 2.093(4) . ?
Ir N1 2.142(3) . ?
Ir P1 2.2137(11) . ?
Ir P2 2.2836(10) . ?
P1 O3 1.585(3) . ?
P1 O2 1.623(3) . ?
P1 C25 1.794(4) . ?
P2 O1 1.636(3) . ?
P2 C7 1.800(4) . ?
P2 C13 1.802(4) . ?
O1 C6 1.401(5) . ?
O2 C24 1.407(5) . ?
O3 C31 1.457(5) . ?
N1 C32 1.341(5) . ?
N1 C36 1.362(5) . ?
N2 C37 1.328(6) . ?
N2 N3 1.372(5) . ?
N3 C38 1.339(6) . ?
N4 C37 1.343(6) . ?
N4 C38 1.351(6) . ?
C1 C2 1.409(6) . ?
C1 C6 1.411(5) . ?
C2 C3 1.391(6) . ?
C3 C4 1.387(6) . ?
C4 C5 1.381(6) . ?
C5 C6 1.378(6) . ?
C7 C12 1.390(7) . ?
C7 C8 1.394(6) . ?
C8 C9 1.390(7) . ?
C9 C10 1.383(10) . ?
C10 C11 1.365(8) . ?
C11 C12 1.386(6) . ?
C13 C18 1.379(7) . ?
C13 C14 1.393(6) . ?
C14 C15 1.386(7) . ?
C15 C16 1.373(9) . ?
C16 C17 1.343(9) . ?
C17 C18 1.378(8) . ?
C19 C24 1.401(6) . ?
C19 C20 1.407(6) . ?
C20 C21 1.378(6) . ?
C21 C22 1.383(7) . ?
C22 C23 1.398(7) . ?
C23 C24 1.375(6) . ?
C25 C30 1.383(6) . ?
C25 C26 1.390(7) . ?
C26 C27 1.407(7) . ?
C27 C28 1.362(8) . ?
C28 C29 1.369(9) . ?
C29 C30 1.387(7) . ?
C32 C33 1.374(6) . ?
C33 C34 1.380(7) . ?
C34 C35 1.387(7) . ?
C35 C36 1.381(6) . ?
C36 C37 1.448(6) . ?
C38 C39 1.521(6) . ?
C39 C41 1.511(9) . ?
C39 C40 1.526(8) . ?
C39 C42 1.529(9) . ?
C43 C44 1.538(12) . ?
C44 C45 1.526(12) . ?
C45 C46 1.568(13) . ?
C46 C47 1.587(13) . ?
C47 C48 1.441(12) . ?

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 Ir C19 93.49(15) . . ?
C1 Ir N2 168.81(15) . . ?
C19 Ir N2 90.93(14) . . ?
C1 Ir N1 93.55(14) . . ?
C19 Ir N1 89.26(14) . . ?
N2 Ir N1 76.21(13) . . ?
C1 Ir P1 85.93(12) . . ?
C19 Ir P1 80.50(12) . . ?
N2 Ir P1 104.96(10) . . ?
N1 Ir P1 169.69(9) . . ?
C1 Ir P2 80.60(11) . . ?
C19 Ir P2 173.97(11) . . ?
N2 Ir P2 95.10(9) . . ?
N1 Ir P2 92.26(9) . . ?
P1 Ir P2 97.80(4) . . ?
O3 P1 O2 104.44(16) . . ?
O3 P1 C25 98.51(19) . . ?
O2 P1 C25 102.63(18) . . ?
O3 P1 Ir 121.57(13) . . ?
O2 P1 Ir 105.64(11) . . ?
C25 P1 Ir 121.58(14) . . ?
O1 P2 C7 103.36(19) . . ?
O1 P2 C13 102.26(19) . . ?
C7 P2 C13 103.5(2) . . ?
O1 P2 Ir 105.48(11) . . ?
C7 P2 Ir 121.69(15) . . ?
C13 P2 Ir 117.96(15) . . ?
C6 O1 P2 115.6(3) . . ?
C24 O2 P1 114.9(2) . . ?
C31 O3 P1 120.3(3) . . ?
C32 N1 C36 118.4(4) . . ?
C32 N1 Ir 125.7(3) . . ?
C36 N1 Ir 115.7(3) . . ?
C37 N2 N3 107.0(4) . . ?
C37 N2 Ir 116.6(3) . . ?
N3 N2 Ir 136.1(3) . . ?
C38 N3 N2 103.7(4) . . ?
C37 N4 C38 101.0(4) . . ?
C2 C1 C6 113.9(4) . . ?
C2 C1 Ir 127.7(3) . . ?
C6 C1 Ir 118.4(3) . . ?
C3 C2 C1 122.6(4) . . ?
C4 C3 C2 120.2(4) . . ?
C5 C4 C3 119.7(4) . . ?
C6 C5 C4 118.8(4) . . ?
C5 C6 O1 115.7(4) . . ?
C5 C6 C1 124.7(4) . . ?
O1 C6 C1 119.7(4) . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 P2 119.6(3) . . ?
C8 C7 P2 120.6(4) . . ?
C9 C8 C7 119.6(5) . . ?
C8 C9 C10 119.8(6) . . ?
C11 C10 C9 120.6(5) . . ?
C10 C11 C12 120.4(5) . . ?
C7 C12 C11 119.7(5) . . ?
C18 C13 C14 118.5(4) . . ?
C18 C13 P2 120.5(4) . . ?
C14 C13 P2 120.8(4) . . ?
C15 C14 C13 119.9(5) . . ?
C16 C15 C14 120.4(5) . . ?
C17 C16 C15 119.3(5) . . ?
C16 C17 C18 121.8(6) . . ?
C17 C18 C13 120.0(5) . . ?
C24 C19 C20 114.3(4) . . ?
C24 C19 Ir 117.3(3) . . ?
C20 C19 Ir 128.4(3) . . ?
C21 C20 C19 122.2(4) . . ?
C20 C21 C22 121.0(4) . . ?
C21 C22 C23 119.3(4) . . ?
C24 C23 C22 118.0(4) . . ?
C23 C24 C19 125.1(4) . . ?
C23 C24 O2 116.9(4) . . ?
C19 C24 O2 118.0(3) . . ?
C30 C25 C26 119.0(4) . . ?
C30 C25 P1 120.8(4) . . ?
C26 C25 P1 120.1(4) . . ?
C25 C26 C27 119.6(5) . . ?
C28 C27 C26 120.4(5) . . ?
C27 C28 C29 120.0(5) . . ?
C28 C29 C30 120.6(5) . . ?
C25 C30 C29 120.4(5) . . ?
N1 C32 C33 122.8(4) . . ?
C34 C33 C32 119.0(4) . . ?
C33 C34 C35 119.2(4) . . ?
C36 C35 C34 119.1(4) . . ?
N1 C36 C35 121.5(4) . . ?
N1 C36 C37 113.7(4) . . ?
C35 C36 C37 124.8(4) . . ?
N2 C37 N4 113.5(4) . . ?
N2 C37 C36 117.7(4) . . ?
N4 C37 C36 128.9(4) . . ?
N3 C38 N4 114.8(4) . . ?
N3 C38 C39 122.1(4) . . ?
N4 C38 C39 123.1(4) . . ?
C41 C39 C38 107.5(5) . . ?
C41 C39 C40 109.4(5) . . ?
C38 C39 C40 110.8(5) . . ?
C41 C39 C42 108.3(6) . . ?
C38 C39 C42 110.7(5) . . ?
C40 C39 C42 110.1(6) . . ?
C45 C44 C43 102.8(11) . . ?
C44 C45 C46 106.3(10) . . ?
C45 C46 C47 113.5(11) . . ?
C48 C47 C46 118.8(12) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.232
_database_code_depnum_ccdc_archive 'CCDC 1025247'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H41 Cl2 Ir N4 O3 P2'
_chemical_formula_weight         986.84

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.6481(5)
_cell_length_b                   21.5974(10)
_cell_length_c                   16.3516(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4744(11)
_cell_angle_gamma                90.00
_cell_volume                     4031.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3394
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      20.21

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    3.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4690
_exptl_absorpt_correction_T_max  0.7167
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30935
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9249
_reflns_number_gt                7177
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0259P)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_number_reflns         9249
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Ir Ir 0.061189(15) 0.122651(7) 0.727398(11) 0.01950(6) Uani 1 1 d . . .
P1 P 0.14086(10) 0.03490(5) 0.68771(7) 0.0216(3) Uani 1 1 d . . .
P2 P -0.00915(11) 0.07246(5) 0.83057(8) 0.0234(3) Uani 1 1 d . . .
O1 O 0.1861(3) 0.05630(14) 0.60195(19) 0.0284(8) Uani 1 1 d . . .
O2 O 0.0712(3) -0.02305(13) 0.6679(2) 0.0265(7) Uani 1 1 d . . .
O3 O 0.1067(3) 0.06116(14) 0.90356(19) 0.0294(8) Uani 1 1 d . . .
N1 N -0.0070(3) 0.21344(17) 0.7513(2) 0.0244(9) Uani 1 1 d . . .
N2 N -0.0994(3) 0.13324(16) 0.6358(2) 0.0216(8) Uani 1 1 d . . .
N3 N -0.1639(3) 0.10279(17) 0.5688(2) 0.0242(9) Uani 1 1 d . . .
N4 N -0.2591(3) 0.18902(16) 0.5832(2) 0.0239(9) Uani 1 1 d . . .
C1 C 0.1443(4) 0.1608(2) 0.6375(3) 0.0232(10) Uani 1 1 d . . .
C2 C 0.1536(4) 0.2230(2) 0.6166(3) 0.0308(12) Uani 1 1 d . . .
H2 H 0.1237 0.2535 0.6487 0.037 Uiso 1 1 calc R . .
C3 C 0.2047(4) 0.2423(2) 0.5508(3) 0.0354(13) Uani 1 1 d . . .
H3 H 0.2079 0.2852 0.5382 0.043 Uiso 1 1 calc R . .
C4 C 0.2503(4) 0.1997(2) 0.5042(3) 0.0347(12) Uani 1 1 d . . .
H4 H 0.2864 0.2129 0.4599 0.042 Uiso 1 1 calc R . .
C5 C 0.2439(4) 0.1371(2) 0.5216(3) 0.0310(12) Uani 1 1 d . . .
H5 H 0.2747 0.1071 0.4894 0.037 Uiso 1 1 calc R . .
C6 C 0.1914(4) 0.1192(2) 0.5871(3) 0.0247(10) Uani 1 1 d . . .
C7 C 0.2817(4) 0.0125(2) 0.7504(3) 0.0295(11) Uani 1 1 d . . .
C8 C 0.3865(5) 0.0334(2) 0.7336(4) 0.0465(15) Uani 1 1 d . . .
H8 H 0.3865 0.0622 0.6897 0.056 Uiso 1 1 calc R . .
C9 C 0.4927(5) 0.0124(3) 0.7809(5) 0.069(2) Uani 1 1 d . . .
H9 H 0.5644 0.0271 0.7690 0.083 Uiso 1 1 calc R . .
C10 C 0.4944(7) -0.0287(4) 0.8436(5) 0.084(3) Uani 1 1 d . . .
H10 H 0.5670 -0.0434 0.8747 0.100 Uiso 1 1 calc R . .
C11 C 0.3905(7) -0.0493(3) 0.8622(4) 0.068(2) Uani 1 1 d . . .
H11 H 0.3918 -0.0775 0.9069 0.082 Uiso 1 1 calc R . .
C12 C 0.2833(5) -0.0290(2) 0.8156(3) 0.0407(14) Uani 1 1 d . . .
H12 H 0.2119 -0.0435 0.8284 0.049 Uiso 1 1 calc R . .
C13 C 0.2024(4) 0.1312(2) 0.8230(3) 0.0253(10) Uani 1 1 d . . .
C14 C 0.3015(4) 0.1682(2) 0.8243(3) 0.0304(11) Uani 1 1 d . . .
H14 H 0.3076 0.1906 0.7754 0.037 Uiso 1 1 calc R . .
C15 C 0.3907(4) 0.1733(2) 0.8933(3) 0.0374(13) Uani 1 1 d . . .
H15 H 0.4560 0.1992 0.8913 0.045 Uiso 1 1 calc R . .
C16 C 0.3855(5) 0.1412(3) 0.9646(3) 0.0407(14) Uani 1 1 d . . .
H16 H 0.4469 0.1450 1.0122 0.049 Uiso 1 1 calc R . .
C17 C 0.2905(4) 0.1032(2) 0.9675(3) 0.0357(12) Uani 1 1 d . . .
H17 H 0.2868 0.0802 1.0164 0.043 Uiso 1 1 calc R . .
C18 C 0.2012(4) 0.0993(2) 0.8977(3) 0.0258(11) Uani 1 1 d . . .
C19 C -0.0740(4) -0.0033(2) 0.8155(3) 0.0278(11) Uani 1 1 d . . .
C20 C -0.0480(5) -0.0498(2) 0.8737(3) 0.0352(12) Uani 1 1 d . . .
H20 H 0.0120 -0.0438 0.9217 0.042 Uiso 1 1 calc R . .
C21 C -0.1085(5) -0.1054(2) 0.8630(4) 0.0508(16) Uani 1 1 d . . .
H21 H -0.0891 -0.1375 0.9031 0.061 Uiso 1 1 calc R . .
C22 C -0.1967(5) -0.1141(2) 0.7942(4) 0.0496(16) Uani 1 1 d . . .
H22 H -0.2389 -0.1520 0.7873 0.060 Uiso 1 1 calc R . .
C23 C -0.2237(5) -0.0683(3) 0.7359(4) 0.0452(14) Uani 1 1 d . . .
H23 H -0.2850 -0.0741 0.6887 0.054 Uiso 1 1 calc R . .
C24 C -0.1616(5) -0.0134(2) 0.7459(3) 0.0369(13) Uani 1 1 d . . .
H24 H -0.1792 0.0178 0.7045 0.044 Uiso 1 1 calc R . .
C25 C -0.1060(4) 0.1107(2) 0.8894(3) 0.0285(11) Uani 1 1 d . . .
C26 C -0.2171(4) 0.0893(3) 0.8920(3) 0.0407(14) Uani 1 1 d . . .
H26 H -0.2453 0.0527 0.8625 0.049 Uiso 1 1 calc R . .
C27 C -0.2876(5) 0.1207(3) 0.9369(4) 0.0536(16) Uani 1 1 d . . .
H27 H -0.3637 0.1054 0.9381 0.064 Uiso 1 1 calc R . .
C28 C -0.2485(5) 0.1735(3) 0.9796(4) 0.0517(16) Uani 1 1 d . . .
H28 H -0.2974 0.1950 1.0101 0.062 Uiso 1 1 calc R . .
C29 C -0.1378(5) 0.1953(3) 0.9781(3) 0.0490(15) Uani 1 1 d . . .
H29 H -0.1099 0.2317 1.0081 0.059 Uiso 1 1 calc R . .
C30 C -0.0673(5) 0.1641(2) 0.9329(3) 0.0360(12) Uani 1 1 d . . .
H30 H 0.0086 0.1796 0.9317 0.043 Uiso 1 1 calc R . .
C31 C 0.0480(4) 0.2557(2) 0.8072(3) 0.0332(12) Uani 1 1 d . . .
H31 H 0.1206 0.2445 0.8418 0.040 Uiso 1 1 calc R . .
C32 C 0.0041(4) 0.3136(2) 0.8161(3) 0.0327(12) Uani 1 1 d . . .
H32 H 0.0455 0.3416 0.8561 0.039 Uiso 1 1 calc R . .
C33 C -0.1014(4) 0.3306(2) 0.7661(3) 0.0336(12) Uani 1 1 d . . .
H33 H -0.1332 0.3706 0.7708 0.040 Uiso 1 1 calc R . .
C34 C -0.1597(4) 0.2883(2) 0.7091(3) 0.0307(11) Uani 1 1 d . . .
H34 H -0.2324 0.2989 0.6742 0.037 Uiso 1 1 calc R . .
C35 C -0.1106(4) 0.2305(2) 0.7036(3) 0.0231(10) Uani 1 1 d . . .
C36 C -0.1597(4) 0.18442(19) 0.6415(3) 0.0210(10) Uani 1 1 d . . .
C37 C -0.2592(4) 0.1376(2) 0.5379(3) 0.0248(10) Uani 1 1 d . . .
C38 C -0.3535(4) 0.1211(2) 0.4627(3) 0.0291(11) Uani 1 1 d . . .
C39 C -0.3013(5) 0.1221(3) 0.3837(3) 0.0480(15) Uani 1 1 d . . .
H39A H -0.2666 0.1629 0.3780 0.072 Uiso 1 1 calc R . .
H39B H -0.3632 0.1140 0.3348 0.072 Uiso 1 1 calc R . .
H39C H -0.2406 0.0902 0.3878 0.072 Uiso 1 1 calc R . .
C40 C -0.4488(5) 0.1705(3) 0.4525(4) 0.0534(17) Uani 1 1 d . . .
H40A H -0.4852 0.1704 0.5016 0.080 Uiso 1 1 calc R . .
H40B H -0.5084 0.1617 0.4025 0.080 Uiso 1 1 calc R . .
H40C H -0.4141 0.2113 0.4469 0.080 Uiso 1 1 calc R . .
C41 C -0.4083(5) 0.0584(3) 0.4736(4) 0.0583(18) Uani 1 1 d . . .
H41A H -0.3493 0.0258 0.4754 0.087 Uiso 1 1 calc R . .
H41B H -0.4735 0.0508 0.4266 0.087 Uiso 1 1 calc R . .
H41C H -0.4375 0.0581 0.5258 0.087 Uiso 1 1 calc R . .
C42 C -0.1157(4) 0.0479(2) 0.5355(3) 0.0362(13) Uani 1 1 d . . .
H42A H -0.1780 0.0265 0.4966 0.054 Uiso 1 1 calc R . .
H42B H -0.0829 0.0199 0.5814 0.054 Uiso 1 1 calc R . .
H42C H -0.0539 0.0604 0.5061 0.054 Uiso 1 1 calc R . .
C43 C 0.5063(5) 0.2232(3) 0.6696(4) 0.0598(18) Uani 1 1 d . . .
H43A H 0.4280 0.2037 0.6542 0.072 Uiso 1 1 calc R . .
H43B H 0.5423 0.2231 0.6197 0.072 Uiso 1 1 calc R . .
Cl1 Cl 0.59257(18) 0.18020(11) 0.74800(14) 0.0955(7) Uani 1 1 d . . .
Cl2 Cl 0.49039(19) 0.29968(10) 0.70087(13) 0.0901(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C13 2.040(5) . ?
Ir C1 2.084(4) . ?
Ir N2 2.164(4) . ?
Ir N1 2.180(4) . ?
Ir P1 2.2613(11) . ?
Ir P2 2.2896(12) . ?
P1 O2 1.492(3) . ?
P1 O1 1.659(3) . ?
P1 C7 1.819(5) . ?
P2 O3 1.632(3) . ?
P2 C19 1.798(5) . ?
P2 C25 1.821(5) . ?
O1 C6 1.385(5) . ?
O3 C18 1.394(5) . ?
N1 C35 1.351(6) . ?
N1 C31 1.358(6) . ?
N2 C36 1.323(5) . ?
N2 N3 1.367(5) . ?
N3 C37 1.353(6) . ?
N3 C42 1.464(5) . ?
N4 C37 1.335(5) . ?
N4 C36 1.350(5) . ?
C1 C2 1.396(6) . ?
C1 C6 1.402(6) . ?
C2 C3 1.394(7) . ?
C3 C4 1.368(7) . ?
C4 C5 1.386(6) . ?
C5 C6 1.390(6) . ?
C7 C8 1.380(7) . ?
C7 C12 1.390(7) . ?
C8 C9 1.398(8) . ?
C9 C10 1.353(10) . ?
C10 C11 1.378(10) . ?
C11 C12 1.398(8) . ?
C13 C14 1.400(6) . ?
C13 C18 1.405(7) . ?
C14 C15 1.378(7) . ?
C15 C16 1.368(7) . ?
C16 C17 1.386(7) . ?
C17 C18 1.385(6) . ?
C19 C20 1.376(6) . ?
C19 C24 1.387(7) . ?
C20 C21 1.385(7) . ?
C21 C22 1.377(8) . ?
C22 C23 1.367(8) . ?
C23 C24 1.380(7) . ?
C25 C30 1.382(7) . ?
C25 C26 1.382(7) . ?
C26 C27 1.383(7) . ?
C27 C28 1.367(8) . ?
C28 C29 1.377(8) . ?
C29 C30 1.384(7) . ?
C31 C32 1.370(6) . ?
C32 C33 1.384(7) . ?
C33 C34 1.381(6) . ?
C34 C35 1.383(6) . ?
C35 C36 1.456(6) . ?
C37 C38 1.520(6) . ?
C38 C41 1.523(7) . ?
C38 C40 1.526(7) . ?
C38 C39 1.533(7) . ?
C43 Cl1 1.733(6) . ?
C43 Cl2 1.749(7) . ?

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
C13 Ir C1 95.03(18) . . ?
C13 Ir N2 167.25(15) . . ?
C1 Ir N2 85.94(15) . . ?
C13 Ir N1 92.74(15) . . ?
C1 Ir N1 90.45(15) . . ?
N2 Ir N1 74.53(13) . . ?
C13 Ir P1 88.96(12) . . ?
C1 Ir P1 81.62(12) . . ?
N2 Ir P1 103.74(10) . . ?
N1 Ir P1 172.01(10) . . ?
C13 Ir P2 80.23(14) . . ?
C1 Ir P2 172.48(12) . . ?
N2 Ir P2 99.98(10) . . ?
N1 Ir P2 95.57(10) . . ?
P1 Ir P2 92.41(4) . . ?
O2 P1 O1 107.52(18) . . ?
O2 P1 C7 106.9(2) . . ?
O1 P1 C7 98.5(2) . . ?
O2 P1 Ir 121.93(13) . . ?
O1 P1 Ir 103.10(11) . . ?
C7 P1 Ir 115.88(15) . . ?
O3 P2 C19 103.2(2) . . ?
O3 P2 C25 101.0(2) . . ?
C19 P2 C25 101.4(2) . . ?
O3 P2 Ir 104.17(12) . . ?
C19 P2 Ir 122.16(16) . . ?
C25 P2 Ir 121.65(16) . . ?
C6 O1 P1 117.1(3) . . ?
C18 O3 P2 114.3(3) . . ?
C35 N1 C31 116.9(4) . . ?
C35 N1 Ir 117.2(3) . . ?
C31 N1 Ir 125.7(3) . . ?
C36 N2 N3 104.1(3) . . ?
C36 N2 Ir 115.9(3) . . ?
N3 N2 Ir 139.9(3) . . ?
C37 N3 N2 108.2(3) . . ?
C37 N3 C42 131.2(4) . . ?
N2 N3 C42 119.9(4) . . ?
C37 N4 C36 103.7(4) . . ?
C2 C1 C6 114.5(4) . . ?
C2 C1 Ir 128.5(3) . . ?
C6 C1 Ir 116.9(3) . . ?
C3 C2 C1 122.8(5) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 119.9(5) . . ?
C4 C5 C6 118.6(5) . . ?
O1 C6 C5 116.8(4) . . ?
O1 C6 C1 119.3(4) . . ?
C5 C6 C1 124.0(4) . . ?
C8 C7 C12 119.1(5) . . ?
C8 C7 P1 122.3(4) . . ?
C12 C7 P1 118.5(4) . . ?
C7 C8 C9 120.2(6) . . ?
C10 C9 C8 120.7(7) . . ?
C9 C10 C11 119.8(6) . . ?
C10 C11 C12 120.5(7) . . ?
C7 C12 C11 119.6(6) . . ?
C14 C13 C18 114.7(4) . . ?
C14 C13 Ir 126.8(4) . . ?
C18 C13 Ir 118.4(3) . . ?
C15 C14 C13 122.9(5) . . ?
C16 C15 C14 120.2(5) . . ?
C15 C16 C17 120.0(5) . . ?
C18 C17 C16 118.8(5) . . ?
C17 C18 O3 117.0(4) . . ?
C17 C18 C13 123.4(5) . . ?
O3 C18 C13 119.6(4) . . ?
C20 C19 C24 118.5(5) . . ?
C20 C19 P2 122.8(4) . . ?
C24 C19 P2 118.5(4) . . ?
C19 C20 C21 120.6(5) . . ?
C22 C21 C20 120.0(5) . . ?
C23 C22 C21 120.1(5) . . ?
C22 C23 C24 119.8(5) . . ?
C23 C24 C19 121.0(5) . . ?
C30 C25 C26 118.4(5) . . ?
C30 C25 P2 118.5(4) . . ?
C26 C25 P2 123.1(4) . . ?
C25 C26 C27 120.7(5) . . ?
C28 C27 C26 120.4(6) . . ?
C27 C28 C29 119.6(5) . . ?
C28 C29 C30 120.0(5) . . ?
C25 C30 C29 120.9(5) . . ?
N1 C31 C32 123.2(5) . . ?
C31 C32 C33 119.1(5) . . ?
C34 C33 C32 118.9(5) . . ?
C33 C34 C35 119.0(5) . . ?
N1 C35 C34 122.8(4) . . ?
N1 C35 C36 113.4(4) . . ?
C34 C35 C36 123.6(4) . . ?
N2 C36 N4 113.8(4) . . ?
N2 C36 C35 118.7(4) . . ?
N4 C36 C35 127.3(4) . . ?
N4 C37 N3 110.2(4) . . ?
N4 C37 C38 124.4(4) . . ?
N3 C37 C38 125.4(4) . . ?
C37 C38 C41 111.4(4) . . ?
C37 C38 C40 108.5(4) . . ?
C41 C38 C40 108.8(4) . . ?
C37 C38 C39 109.5(4) . . ?
C41 C38 C39 111.0(4) . . ?
C40 C38 C39 107.5(4) . . ?
Cl1 C43 Cl2 111.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.128
_database_code_depnum_ccdc_archive 'CCDC 1025248'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H88 Ir2 N8 Na2 O10 P4'
_chemical_formula_weight         1947.90

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.3478(10)
_cell_length_b                   12.8587(11)
_cell_length_c                   15.8042(13)
_cell_angle_alpha                96.292(2)
_cell_angle_beta                 109.712(2)
_cell_angle_gamma                114.102(2)
_cell_volume                     2065.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4365
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    3.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4862
_exptl_absorpt_correction_T_max  0.6684
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24667
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9422
_reflns_number_gt                8397
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0205P)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_number_reflns         9422
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.349948(13) 0.228386(12) 0.281843(9) 0.01470(5) Uani 1 1 d . A .
Na Na 0.10122(14) 0.13021(12) -0.00935(10) 0.0228(3) Uani 1 1 d . . .
P1 P 0.13266(9) 0.11079(8) 0.21208(6) 0.0168(2) Uani 1 1 d . . .
P2 P 0.41102(9) 0.08343(8) 0.28654(7) 0.0196(2) Uani 1 1 d . . .
O1 O 0.0723(2) 0.1996(2) 0.23158(17) 0.0215(6) Uani 1 1 d . . .
O2 O 0.0649(2) 0.0501(2) 0.10727(16) 0.0223(6) Uani 1 1 d . . .
O3 O 0.4080(3) 0.0471(2) 0.38148(17) 0.0240(6) Uani 1 1 d . A .
O4 O 0.1416(3) 0.3199(2) -0.02610(18) 0.0305(7) Uani 1 1 d . . .
H4 H 0.1648 0.3531 -0.0589 0.046 Uiso 1 1 d R . .
O5 O 0.2228(3) 0.4811(2) -0.1217(2) 0.0312(7) Uani 1 1 d . . .
H5 H 0.2971 0.5295 -0.1162 0.047 Uiso 1 1 calc R . .
N1 N 0.5517(3) 0.3648(3) 0.3471(2) 0.0169(6) Uani 1 1 d . . .
N2 N 0.3945(3) 0.2672(2) 0.16673(19) 0.0164(6) Uani 1 1 d . . .
N3 N 0.3368(3) 0.2150(3) 0.07151(19) 0.0187(7) Uani 1 1 d . A .
N4 N 0.5456(3) 0.3533(3) 0.1140(2) 0.0201(7) Uani 1 1 d . . .
C1 C 0.6261(4) 0.4122(3) 0.4395(2) 0.0206(8) Uani 1 1 d . A .
H1 H 0.5882 0.3852 0.4813 0.025 Uiso 1 1 calc R . .
C2 C 0.7550(4) 0.4981(3) 0.4765(3) 0.0252(9) Uani 1 1 d . . .
H2 H 0.8059 0.5279 0.5425 0.030 Uiso 1 1 calc R A .
C3 C 0.8091(4) 0.5403(4) 0.4159(3) 0.0295(10) Uani 1 1 d . A .
H3 H 0.8982 0.5992 0.4399 0.035 Uiso 1 1 calc R . .
C4 C 0.7331(4) 0.4964(3) 0.3203(3) 0.0259(9) Uani 1 1 d . . .
H4A H 0.7677 0.5265 0.2777 0.031 Uiso 1 1 calc R A .
C5 C 0.6053(4) 0.4076(3) 0.2881(2) 0.0185(8) Uani 1 1 d . A .
C6 C 0.5166(3) 0.3476(3) 0.1889(2) 0.0174(8) Uani 1 1 d . A .
C7 C 0.4316(4) 0.2694(3) 0.0435(2) 0.0190(8) Uani 1 1 d . A .
C8 C 0.4164(4) 0.2343(4) -0.0558(3) 0.0242(9) Uani 1 1 d . . .
C9 C 0.2782(4) 0.1369(4) -0.1198(3) 0.0373(11) Uani 1 1 d . A .
H9A H 0.2566 0.0689 -0.0942 0.056 Uiso 1 1 calc R . .
H9B H 0.2727 0.1118 -0.1826 0.056 Uiso 1 1 calc R . .
H9C H 0.2163 0.1675 -0.1238 0.056 Uiso 1 1 calc R . .
C10 C 0.4469(5) 0.3430(4) -0.0936(3) 0.0540(15) Uani 1 1 d . A .
H10A H 0.3837 0.3714 -0.0957 0.081 Uiso 1 1 calc R . .
H10B H 0.4408 0.3206 -0.1570 0.081 Uiso 1 1 calc R . .
H10C H 0.5355 0.4063 -0.0523 0.081 Uiso 1 1 calc R . .
C11 C 0.5121(5) 0.1873(5) -0.0541(3) 0.0599(16) Uani 1 1 d . A .
H11A H 0.6016 0.2498 -0.0140 0.090 Uiso 1 1 calc R . .
H11B H 0.5038 0.1634 -0.1180 0.090 Uiso 1 1 calc R . .
H11C H 0.4923 0.1184 -0.0294 0.090 Uiso 1 1 calc R . .
C12 C 0.2922(3) 0.3585(3) 0.2912(2) 0.0168(8) Uani 1 1 d . . .
C13 C 0.3707(4) 0.4831(3) 0.3205(2) 0.0214(8) Uani 1 1 d . A .
H13 H 0.4624 0.5148 0.3403 0.026 Uiso 1 1 calc R . .
C14 C 0.3202(4) 0.5617(3) 0.3217(3) 0.0252(9) Uani 1 1 d . . .
H14 H 0.3772 0.6450 0.3422 0.030 Uiso 1 1 calc R A .
C15 C 0.1872(4) 0.5188(3) 0.2929(3) 0.0258(9) Uani 1 1 d . A .
H15 H 0.1524 0.5723 0.2936 0.031 Uiso 1 1 calc R . .
C16 C 0.1045(4) 0.3963(3) 0.2630(2) 0.0222(8) Uani 1 1 d . . .
H16 H 0.0128 0.3652 0.2429 0.027 Uiso 1 1 calc R A .
C17 C 0.1585(4) 0.3207(3) 0.2630(2) 0.0191(8) Uani 1 1 d . A .
C18 C 0.0619(3) 0.0009(3) 0.2672(2) 0.0199(8) Uani 1 1 d . . .
C19 C 0.0190(4) 0.0266(4) 0.3345(3) 0.0278(9) Uani 1 1 d . . .
H19 H 0.0298 0.1041 0.3541 0.033 Uiso 1 1 calc R . .
C20 C -0.0388(4) -0.0608(4) 0.3722(3) 0.0378(12) Uani 1 1 d . . .
H20 H -0.0699 -0.0436 0.4164 0.045 Uiso 1 1 calc R . .
C21 C -0.0519(4) -0.1720(4) 0.3468(3) 0.0414(12) Uani 1 1 d . . .
H21 H -0.0909 -0.2311 0.3738 0.050 Uiso 1 1 calc R . .
C22 C -0.0084(4) -0.1981(4) 0.2822(3) 0.0377(11) Uani 1 1 d . . .
H22 H -0.0168 -0.2750 0.2649 0.045 Uiso 1 1 calc R . .
C23 C 0.0479(4) -0.1120(3) 0.2419(3) 0.0256(9) Uani 1 1 d . . .
H23 H 0.0770 -0.1308 0.1968 0.031 Uiso 1 1 calc R . .
C24 C 0.3465(3) 0.2018(3) 0.4072(2) 0.0170(8) Uani 1 1 d . . .
C25 C 0.3206(4) 0.2624(3) 0.4698(2) 0.0220(8) Uani 1 1 d . A .
H25 H 0.3001 0.3234 0.4543 0.026 Uiso 1 1 calc R . .
C26 C 0.3232(4) 0.2380(4) 0.5543(3) 0.0271(9) Uani 1 1 d . . .
H26 H 0.3039 0.2814 0.5943 0.033 Uiso 1 1 calc R A .
C27 C 0.3538(4) 0.1506(4) 0.5792(3) 0.0312(10) Uani 1 1 d . A .
H27 H 0.3545 0.1328 0.6361 0.037 Uiso 1 1 calc R . .
C28 C 0.3836(4) 0.0887(3) 0.5207(3) 0.0274(9) Uani 1 1 d . . .
H28 H 0.4069 0.0297 0.5377 0.033 Uiso 1 1 calc R A .
C29 C 0.3787(4) 0.1148(3) 0.4375(2) 0.0212(8) Uani 1 1 d . A .
C30 C 0.3194(4) -0.0589(3) 0.1977(3) 0.0216(8) Uani 1 1 d . A .
C31 C 0.2542(4) -0.0643(4) 0.1051(3) 0.0267(9) Uani 1 1 d . . .
H31 H 0.2624 0.0064 0.0884 0.032 Uiso 1 1 calc R A .
C32 C 0.1773(4) -0.1736(4) 0.0373(3) 0.0312(10) Uani 1 1 d . A .
H32 H 0.1332 -0.1775 -0.0262 0.037 Uiso 1 1 calc R . .
C33 C 0.1642(4) -0.2763(4) 0.0611(3) 0.0382(11) Uani 1 1 d . . .
H33 H 0.1085 -0.3512 0.0146 0.046 Uiso 1 1 calc R A .
C34 C 0.2317(4) -0.2709(4) 0.1524(3) 0.0353(11) Uani 1 1 d . A .
H34 H 0.2248 -0.3420 0.1679 0.042 Uiso 1 1 calc R . .
C35 C 0.3092(4) -0.1634(3) 0.2213(3) 0.0296(10) Uani 1 1 d . . .
H35 H 0.3553 -0.1602 0.2842 0.036 Uiso 1 1 calc R A .
C36 C 0.5831(9) 0.1306(8) 0.3152(6) 0.0192(12) Uiso 0.562(10) 1 d P A 1
C37 C 0.6201(9) 0.1236(8) 0.2407(7) 0.0300(15) Uiso 0.562(10) 1 d P A 1
H37 H 0.5550 0.0902 0.1779 0.036 Uiso 0.562(10) 1 calc PR A 1
C38 C 0.7522(11) 0.1653(9) 0.2579(8) 0.0407(18) Uiso 0.562(10) 1 d P A 1
H38 H 0.7773 0.1597 0.2077 0.049 Uiso 0.562(10) 1 calc PR A 1
C39 C 0.8429(10) 0.2140(8) 0.3485(8) 0.0383(17) Uiso 0.562(10) 1 d P A 1
H39 H 0.9330 0.2452 0.3618 0.046 Uiso 0.562(10) 1 calc PR A 1
C40 C 0.8056(9) 0.2189(8) 0.4223(7) 0.0362(16) Uiso 0.562(10) 1 d P A 1
H40 H 0.8703 0.2508 0.4853 0.043 Uiso 0.562(10) 1 calc PR A 1
C41 C 0.6766(9) 0.1781(8) 0.4050(6) 0.0264(13) Uiso 0.562(10) 1 d P A 1
H41 H 0.6525 0.1830 0.4558 0.032 Uiso 0.562(10) 1 calc PR A 1
C36' C 0.5727(11) 0.1226(10) 0.2904(8) 0.0192(12) Uiso 0.438(10) 1 d P A 2
C37' C 0.5991(12) 0.1273(10) 0.2123(9) 0.0300(15) Uiso 0.438(10) 1 d P A 2
H37' H 0.5306 0.1066 0.1524 0.036 Uiso 0.438(10) 1 calc PR A 2
C38' C 0.7218(12) 0.1611(11) 0.2208(10) 0.0407(18) Uiso 0.438(10) 1 d P A 2
H38' H 0.7391 0.1639 0.1667 0.049 Uiso 0.438(10) 1 calc PR A 2
C39' C 0.8230(14) 0.1920(12) 0.3076(11) 0.0383(17) Uiso 0.438(10) 1 d P A 2
H39' H 0.9073 0.2117 0.3103 0.046 Uiso 0.438(10) 1 calc PR A 2
C40' C 0.8085(12) 0.1957(10) 0.3883(10) 0.0362(16) Uiso 0.438(10) 1 d P A 2
H40' H 0.8800 0.2202 0.4474 0.043 Uiso 0.438(10) 1 calc PR A 2
C41' C 0.6773(11) 0.1598(10) 0.3792(8) 0.0264(13) Uiso 0.438(10) 1 d P A 2
H41' H 0.6609 0.1612 0.4338 0.032 Uiso 0.438(10) 1 calc PR A 2
C42 C 0.1998(5) 0.4076(4) 0.0612(3) 0.0470(13) Uani 1 1 d . . .
H42A H 0.1553 0.3756 0.1006 0.071 Uiso 1 1 calc R . .
H42B H 0.1918 0.4782 0.0502 0.071 Uiso 1 1 calc R . .
H42C H 0.2925 0.4294 0.0930 0.071 Uiso 1 1 calc R . .
C43 C 0.1366(4) 0.5299(4) -0.1493(3) 0.0376(11) Uani 1 1 d . . .
H43A H 0.1819 0.6141 -0.1138 0.056 Uiso 1 1 calc R . .
H43B H 0.0602 0.4869 -0.1366 0.056 Uiso 1 1 calc R . .
H43C H 0.1080 0.5224 -0.2166 0.056 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
Ir C24 2.058(3) . ?
Ir C12 2.079(4) . ?
Ir N2 2.124(3) . ?
Ir N1 2.156(3) . ?
Ir P1 2.2419(9) . ?
Ir P2 2.2779(10) . ?
Na O2 2.273(3) 2 ?
Na O2 2.292(3) . ?
Na O4 2.346(3) . ?
Na N3 2.425(3) . ?
Na Na 3.380(3) 2 ?
P1 O2 1.517(2) . ?
P1 O1 1.652(3) . ?
P1 C18 1.815(4) . ?
P2 O3 1.627(3) . ?
P2 C30 1.810(4) . ?
P2 C36 1.824(9) . ?
P2 C36' 1.826(12) . ?
O1 C17 1.387(4) . ?
O2 Na 2.273(3) 2 ?
O3 C29 1.406(4) . ?
O4 C42 1.421(5) . ?
O5 C43 1.418(5) . ?
N1 C1 1.338(4) . ?
N1 C5 1.358(4) . ?
N2 C6 1.325(4) . ?
N2 N3 1.374(4) . ?
N3 C7 1.343(4) . ?
N4 C6 1.350(4) . ?
N4 C7 1.350(4) . ?
C1 C2 1.375(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.381(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.462(5) . ?
C7 C8 1.510(5) . ?
C8 C9 1.522(5) . ?
C8 C11 1.527(6) . ?
C8 C10 1.535(6) . ?
C12 C17 1.400(5) . ?
C12 C13 1.409(5) . ?
C13 C14 1.389(5) . ?
C14 C15 1.383(5) . ?
C15 C16 1.395(5) . ?
C16 C17 1.385(5) . ?
C18 C23 1.384(5) . ?
C18 C19 1.402(5) . ?
C19 C20 1.382(5) . ?
C20 C21 1.369(6) . ?
C21 C22 1.372(6) . ?
C22 C23 1.392(5) . ?
C24 C25 1.392(5) . ?
C24 C29 1.411(5) . ?
C25 C26 1.397(5) . ?
C26 C27 1.381(6) . ?
C27 C28 1.389(6) . ?
C28 C29 1.380(5) . ?
C30 C31 1.390(5) . ?
C30 C35 1.401(5) . ?
C31 C32 1.385(5) . ?
C32 C33 1.374(6) . ?
C33 C34 1.379(6) . ?
C34 C35 1.379(6) . ?
C36 C41 1.360(11) . ?
C36 C37 1.406(12) . ?
C37 C38 1.405(13) . ?
C38 C39 1.358(12) . ?
C39 C40 1.395(12) . ?
C40 C41 1.371(12) . ?
C36' C37' 1.380(15) . ?
C36' C41' 1.411(15) . ?
C37' C38' 1.347(16) . ?
C38' C39' 1.386(16) . ?
C39' C40' 1.345(16) . ?
C40' C41' 1.441(16) . ?

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
C24 Ir C12 92.66(13) . . ?
C24 Ir N2 168.42(12) . . ?
C12 Ir N2 92.53(12) . . ?
C24 Ir N1 93.57(12) . . ?
C12 Ir N1 89.66(12) . . ?
N2 Ir N1 76.12(11) . . ?
C24 Ir P1 88.64(10) . . ?
C12 Ir P1 81.26(10) . . ?
N2 Ir P1 102.37(8) . . ?
N1 Ir P1 170.76(8) . . ?
C24 Ir P2 81.04(11) . . ?
C12 Ir P2 173.70(9) . . ?
N2 Ir P2 93.71(8) . . ?
N1 Ir P2 91.01(8) . . ?
P1 Ir P2 98.20(4) . . ?
O2 Na O2 84.46(10) 2 . ?
O2 Na O4 128.63(11) 2 . ?
O2 Na O4 129.76(11) . . ?
O2 Na N3 134.94(12) 2 . ?
O2 Na N3 93.50(10) . . ?
O4 Na N3 86.11(11) . . ?
O2 Na Na 42.45(7) 2 2 ?
O2 Na Na 42.01(7) . 2 ?
O4 Na Na 148.59(11) . 2 ?
N3 Na Na 121.09(10) . 2 ?
O2 P1 O1 106.73(14) . . ?
O2 P1 C18 106.77(15) . . ?
O1 P1 C18 98.98(16) . . ?
O2 P1 Ir 119.99(11) . . ?
O1 P1 Ir 104.31(9) . . ?
C18 P1 Ir 117.37(12) . . ?
O3 P2 C30 103.15(15) . . ?
O3 P2 C36 98.0(3) . . ?
C30 P2 C36 106.1(3) . . ?
O3 P2 C36' 108.0(4) . . ?
C30 P2 C36' 98.4(4) . . ?
C36 P2 C36' 11.2(4) . . ?
O3 P2 Ir 105.61(10) . . ?
C30 P2 Ir 123.41(13) . . ?
C36 P2 Ir 116.5(3) . . ?
C36' P2 Ir 116.9(4) . . ?
C17 O1 P1 116.2(2) . . ?
P1 O2 Na 136.64(15) . 2 ?
P1 O2 Na 127.74(14) . . ?
Na O2 Na 95.54(10) 2 . ?
C29 O3 P2 115.3(2) . . ?
C42 O4 Na 112.8(2) . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Ir 125.8(2) . . ?
C5 N1 Ir 116.1(2) . . ?
C6 N2 N3 107.1(3) . . ?
C6 N2 Ir 115.6(2) . . ?
N3 N2 Ir 136.0(2) . . ?
C7 N3 N2 104.4(3) . . ?
C7 N3 Na 131.0(2) . . ?
N2 N3 Na 117.8(2) . . ?
C6 N4 C7 101.9(3) . . ?
N1 C1 C2 122.8(3) . . ?
C1 C2 C3 118.7(3) . . ?
C4 C3 C2 119.6(4) . . ?
C3 C4 C5 118.4(4) . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 113.3(3) . . ?
C4 C5 C6 124.3(3) . . ?
N2 C6 N4 112.9(3) . . ?
N2 C6 C5 118.6(3) . . ?
N4 C6 C5 128.0(3) . . ?
N3 C7 N4 113.7(3) . . ?
N3 C7 C8 123.4(3) . . ?
N4 C7 C8 122.6(3) . . ?
C7 C8 C9 111.2(3) . . ?
C7 C8 C11 107.8(3) . . ?
C9 C8 C11 108.8(4) . . ?
C7 C8 C10 109.8(3) . . ?
C9 C8 C10 109.1(3) . . ?
C11 C8 C10 110.1(4) . . ?
C17 C12 C13 114.1(3) . . ?
C17 C12 Ir 117.6(3) . . ?
C13 C12 Ir 128.3(3) . . ?
C14 C13 C12 123.1(4) . . ?
C15 C14 C13 120.1(4) . . ?
C14 C15 C16 119.5(4) . . ?
C17 C16 C15 118.8(4) . . ?
C16 C17 O1 116.7(3) . . ?
C16 C17 C12 124.5(3) . . ?
O1 C17 C12 118.8(3) . . ?
C23 C18 C19 118.6(3) . . ?
C23 C18 P1 119.7(3) . . ?
C19 C18 P1 121.7(3) . . ?
C20 C19 C18 119.9(4) . . ?
C21 C20 C19 120.9(4) . . ?
C20 C21 C22 119.9(4) . . ?
C21 C22 C23 120.2(4) . . ?
C18 C23 C22 120.5(4) . . ?
C25 C24 C29 113.9(3) . . ?
C25 C24 Ir 128.2(3) . . ?
C29 C24 Ir 117.8(3) . . ?
C24 C25 C26 123.4(4) . . ?
C27 C26 C25 119.8(4) . . ?
C26 C27 C28 119.7(4) . . ?
C29 C28 C27 118.7(4) . . ?
C28 C29 O3 115.3(3) . . ?
C28 C29 C24 124.6(4) . . ?
O3 C29 C24 120.1(3) . . ?
C31 C30 C35 119.9(4) . . ?
C31 C30 P2 118.9(3) . . ?
C35 C30 P2 121.2(3) . . ?
C32 C31 C30 119.5(4) . . ?
C33 C32 C31 120.6(4) . . ?
C32 C33 C34 120.1(4) . . ?
C33 C34 C35 120.7(4) . . ?
C34 C35 C30 119.3(4) . . ?
C41 C36 C37 119.4(8) . . ?
C41 C36 P2 122.5(6) . . ?
C37 C36 P2 118.0(6) . . ?
C38 C37 C36 120.8(8) . . ?
C39 C38 C37 118.0(9) . . ?
C38 C39 C40 120.9(9) . . ?
C41 C40 C39 120.7(8) . . ?
C36 C41 C40 120.1(8) . . ?
C37' C36' C41' 118.9(11) . . ?
C37' C36' P2 123.2(8) . . ?
C41' C36' P2 117.6(8) . . ?
C38' C37' C36' 120.1(11) . . ?
C37' C38' C39' 120.8(11) . . ?
C40' C39' C38' 123.6(12) . . ?
C39' C40' C41' 115.6(11) . . ?
C36' C41' C40' 121.0(10) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.127
_database_code_depnum_ccdc_archive 'CCDC 1025249'
