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

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

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1018833'
_audit_update_record             
;
2014-08-11 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H34 Ir3 Mo2 N O8, C H2 Cl2'
_chemical_formula_sum            'C38 H36 Cl2 Ir3 Mo2 N O8'
_chemical_formula_weight         1474.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mo Mo -1.6832 0.6857 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.6744(2)
_cell_length_b                   13.4649(3)
_cell_length_c                   14.0805(2)
_cell_angle_alpha                73.3974(11)
_cell_angle_beta                 67.3962(10)
_cell_angle_gamma                82.4596(11)
_cell_volume                     1957.60(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32651
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    200(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    10.972

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.045
-1 0 0 0.047
0 1 0 0.015
0 -1 0 0.007
0 0 1 0.060
0 0 -1 0.060
-8 -2 -9 0.040
3 1 4 0.050
8 1 5 0.045


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_process_details   
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8977
_reflns_number_gt                7800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Microsoft Office 2000'

_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)+(0.0266P)²+11.0061P] 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         8977
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Ir2 Ir 0.37761(2) 0.304513(18) 0.752301(17) 0.02118(6) Uani 1 1 d . . .
Ir3 Ir 0.24396(2) 0.129110(17) 0.827322(17) 0.02169(6) Uani 1 1 d . . .
Ir4 Ir 0.144396(19) 0.309748(17) 0.748158(16) 0.01983(6) Uani 1 1 d . . .
Mo1 Mo 0.34677(4) 0.21945(4) 0.60679(4) 0.01984(10) Uani 1 1 d . . .
Mo5 Mo 0.50167(5) 0.10908(4) 0.74029(4) 0.02366(11) Uani 1 1 d . . .
Cl1 Cl 0.8808(3) 0.2012(2) 0.3036(2) 0.0784(7) Uani 1 1 d . . .
Cl2 Cl 1.0386(2) 0.1380(2) 0.4298(2) 0.0726(7) Uani 1 1 d . . .
O111 O 0.3702(5) -0.0187(4) 0.6357(4) 0.0375(11) Uani 1 1 d . . .
O141 O 0.0886(4) 0.1430(4) 0.6509(4) 0.0358(11) Uani 1 1 d . . .
O221 O 0.6342(4) 0.3914(4) 0.6300(4) 0.0413(12) Uani 1 1 d . . .
O241 O 0.3018(4) 0.4964(3) 0.6182(4) 0.0342(10) Uani 1 1 d . . .
O331 O 0.0726(5) -0.0388(4) 0.8671(5) 0.0510(14) Uani 1 1 d . . .
O332 O 0.1867(5) 0.1296(4) 1.0548(4) 0.0443(12) Uani 1 1 d . . .
O351 O 0.3745(5) -0.0955(4) 0.8887(4) 0.0505(14) Uani 1 1 d . . .
O551 O 0.4912(5) 0.1601(5) 0.9464(4) 0.0509(14) Uani 1 1 d . . .
N1 N 0.3303(5) 0.4061(4) 0.9388(4) 0.0323(12) Uani 1 1 d . . .
C1 C 0.5209(6) 0.2643(6) 0.4480(5) 0.0407(18) Uani 1 1 d . . .
H1 H 0.6007 0.2464 0.4477 0.049 Uiso 1 1 calc R . .
C2 C 0.4433(7) 0.2015(6) 0.4340(5) 0.0420(17) Uani 1 1 d . . .
H2 H 0.4626 0.1356 0.4227 0.050 Uiso 1 1 calc R . .
C3 C 0.3317(7) 0.2578(6) 0.4404(5) 0.0367(16) Uani 1 1 d . . .
H3 H 0.2638 0.2356 0.4335 0.044 Uiso 1 1 calc R . .
C4 C 0.3397(6) 0.3540(5) 0.4590(5) 0.0335(15) Uani 1 1 d . . .
H4 H 0.2781 0.4056 0.4675 0.040 Uiso 1 1 calc R . .
C5 C 0.4576(6) 0.3572(5) 0.4622(5) 0.0353(15) Uani 1 1 d . . .
H5 H 0.4884 0.4121 0.4722 0.042 Uiso 1 1 calc R . .
C6 C 0.6377(7) -0.0245(6) 0.6864(6) 0.0416(17) Uani 1 1 d . . .
H6 H 0.6090 -0.0893 0.6965 0.050 Uiso 1 1 calc R . .
C7 C 0.6586(6) 0.0573(6) 0.5953(6) 0.0396(16) Uani 1 1 d . . .
H7 H 0.6461 0.0560 0.5343 0.047 Uiso 1 1 calc R . .
C8 C 0.7020(6) 0.1429(6) 0.6108(6) 0.0425(17) Uani 1 1 d . . .
H8 H 0.7224 0.2076 0.5628 0.051 Uiso 1 1 calc R . .
C9 C 0.7081(6) 0.1104(7) 0.7138(6) 0.0467(19) Uani 1 1 d . . .
H9 H 0.7347 0.1505 0.7450 0.056 Uiso 1 1 calc R . .
C10 C 0.6678(7) 0.0083(6) 0.7614(6) 0.0447(18) Uani 1 1 d . . .
H10 H 0.6619 -0.0308 0.8293 0.054 Uiso 1 1 calc R . .
C11 C -0.0412(5) 0.3471(5) 0.7275(5) 0.0284(13) Uani 1 1 d . . .
C12 C 0.0090(5) 0.4394(5) 0.7218(5) 0.0282(13) Uani 1 1 d . . .
C13 C 0.0236(5) 0.4306(5) 0.8201(4) 0.0249(12) Uani 1 1 d . . .
C14 C -0.0216(5) 0.3306(5) 0.8900(4) 0.0253(12) Uani 1 1 d . . .
C15 C -0.0581(5) 0.2770(5) 0.8321(4) 0.0241(12) Uani 1 1 d . . .
C16 C -0.0782(6) 0.3275(6) 0.6443(5) 0.0391(16) Uani 1 1 d . . .
H16A H -0.0225 0.3619 0.5751 0.059 Uiso 1 1 calc R . .
H16B H -0.1613 0.3536 0.6534 0.059 Uiso 1 1 calc R . .
H16C H -0.0747 0.2543 0.6509 0.059 Uiso 1 1 calc R . .
C17 C 0.0308(6) 0.5354(5) 0.6304(6) 0.0396(16) Uani 1 1 d . . .
H17A H 0.0903 0.5776 0.6315 0.059 Uiso 1 1 calc R . .
H17B H -0.0460 0.5740 0.6373 0.059 Uiso 1 1 calc R . .
H17C H 0.0618 0.5158 0.5644 0.059 Uiso 1 1 calc R . .
C18 C 0.0621(6) 0.5149(5) 0.8500(5) 0.0346(15) Uani 1 1 d . . .
H18A H 0.0939 0.4852 0.9058 0.052 Uiso 1 1 calc R . .
H18B H -0.0082 0.5594 0.8743 0.052 Uiso 1 1 calc R . .
H18C H 0.1254 0.5546 0.7891 0.052 Uiso 1 1 calc R . .
C19 C -0.0376(6) 0.2952(5) 1.0049(5) 0.0330(14) Uani 1 1 d . . .
H19A H -0.0447 0.2212 1.0286 0.050 Uiso 1 1 calc R . .
H19B H -0.1114 0.3270 1.0459 0.050 Uiso 1 1 calc R . .
H19C H 0.0330 0.3147 1.0140 0.050 Uiso 1 1 calc R . .
C20 C -0.1206(6) 0.1742(5) 0.8748(5) 0.0321(14) Uani 1 1 d . . .
H20A H -0.0892 0.1359 0.8215 0.048 Uiso 1 1 calc R . .
H20B H -0.2085 0.1854 0.8929 0.048 Uiso 1 1 calc R . .
H20C H -0.1040 0.1356 0.9371 0.048 Uiso 1 1 calc R . .
C21 C 0.3429(5) 0.3646(5) 0.8728(5) 0.0272(13) Uani 1 1 d . . .
C22 C 0.3315(5) 0.4706(5) 1.0008(5) 0.0264(13) Uani 1 1 d . . .
C23 C 0.3593(5) 0.5744(5) 0.9511(5) 0.0290(13) Uani 1 1 d . . .
C24 C 0.3651(6) 0.6360(6) 1.0138(6) 0.0359(15) Uani 1 1 d . . .
H24 H 0.3847 0.7055 0.9830 0.043 Uiso 1 1 calc R . .
C25 C 0.3420(6) 0.5945(6) 1.1215(6) 0.0367(16) Uani 1 1 d . . .
H25 H 0.3466 0.6363 1.1623 0.044 Uiso 1 1 calc R . .
C26 C 0.3121(6) 0.4912(6) 1.1686(5) 0.0348(15) Uani 1 1 d . . .
H26 H 0.2949 0.4648 1.2412 0.042 Uiso 1 1 calc R . .
C27 C 0.3072(6) 0.4267(5) 1.1095(5) 0.0311(14) Uani 1 1 d . . .
C28 C 0.3854(7) 0.6182(6) 0.8339(5) 0.0432(17) Uani 1 1 d . . .
H28A H 0.4585 0.5848 0.7939 0.065 Uiso 1 1 calc R . .
H28B H 0.3983 0.6913 0.8149 0.065 Uiso 1 1 calc R . .
H28C H 0.3161 0.6064 0.8181 0.065 Uiso 1 1 calc R . .
C29 C 0.2786(8) 0.3131(6) 1.1587(6) 0.0494(19) Uani 1 1 d . . .
H29A H 0.2083 0.2977 1.1465 0.074 Uiso 1 1 calc R . .
H29B H 0.2604 0.2974 1.2339 0.074 Uiso 1 1 calc R . .
H29C H 0.3491 0.2720 1.1271 0.074 Uiso 1 1 calc R . .
C30 C 0.9845(10) 0.1050(7) 0.3423(8) 0.068(3) Uani 1 1 d . . .
H30A H 0.9427 0.0394 0.3768 0.082 Uiso 1 1 calc R . .
H30B H 1.0545 0.0966 0.2794 0.082 Uiso 1 1 calc R . .
C111 C 0.3706(6) 0.0671(5) 0.6390(5) 0.0294(13) Uani 1 1 d . . .
C141 C 0.1725(6) 0.1834(5) 0.6524(5) 0.0285(13) Uani 1 1 d . . .
C221 C 0.5382(6) 0.3575(5) 0.6765(5) 0.0280(13) Uani 1 1 d . . .
C241 C 0.2889(5) 0.4100(5) 0.6716(4) 0.0227(12) Uani 1 1 d . . .
C331 C 0.1387(6) 0.0245(5) 0.8523(5) 0.0316(14) Uani 1 1 d . . .
C332 C 0.2051(6) 0.1289(5) 0.9692(5) 0.0312(14) Uani 1 1 d . . .
C351 C 0.3989(6) -0.0115(5) 0.8385(5) 0.0329(14) Uani 1 1 d . . .
C551 C 0.4851(6) 0.1490(6) 0.8708(5) 0.0358(15) 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
Ir2 C221 1.881(6) . ?
Ir2 C21 1.967(6) . ?
Ir2 C241 1.994(6) . ?
Ir2 Ir3 2.7209(3) . ?
Ir2 Ir4 2.7369(3) . ?
Ir2 Mo1 2.7670(5) . ?
Ir2 Mo5 2.8490(6) . ?
Ir3 C331 1.859(6) . ?
Ir3 C332 1.870(6) . ?
Ir3 C351 2.456(7) . ?
Ir3 Ir4 2.6859(3) . ?
Ir3 Mo5 2.7871(5) . ?
Ir3 Mo1 2.8147(5) . ?
Ir4 C241 2.049(6) . ?
Ir4 C13 2.214(5) . ?
Ir4 C15 2.238(5) . ?
Ir4 C14 2.242(5) . ?
Ir4 C12 2.245(6) . ?
Ir4 C11 2.268(6) . ?
Ir4 C141 2.375(6) . ?
Ir4 Mo1 2.8349(5) . ?
Mo1 C141 1.966(6) . ?
Mo1 C111 1.976(7) . ?
Mo1 C3 2.322(6) . ?
Mo1 C2 2.325(6) . ?
Mo1 C1 2.356(6) . ?
Mo1 C4 2.358(6) . ?
Mo1 C5 2.388(6) . ?
Mo1 Mo5 3.0536(7) . ?
Mo5 C351 1.986(7) . ?
Mo5 C551 1.991(7) . ?
Mo5 C10 2.284(7) . ?
Mo5 C9 2.295(7) . ?
Mo5 C6 2.331(7) . ?
Mo5 C8 2.352(7) . ?
Mo5 C7 2.369(7) . ?
Cl1 C30 1.770(10) . ?
Cl2 C30 1.761(10) . ?
O111 C111 1.171(8) . ?
O141 C141 1.191(7) . ?
O221 C221 1.137(7) . ?
O241 C241 1.184(7) . ?
O331 C331 1.146(8) . ?
O332 C332 1.143(8) . ?
O351 C351 1.154(8) . ?
O551 C551 1.145(8) . ?
N1 C21 1.168(8) . ?
N1 C22 1.402(7) . ?
C1 C5 1.391(10) . ?
C1 C2 1.417(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.414(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.393(11) . ?
C6 C10 1.423(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.420(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.410(9) . ?
C11 C15 1.459(8) . ?
C11 C16 1.492(9) . ?
C12 C13 1.428(8) . ?
C12 C17 1.509(9) . ?
C13 C14 1.445(8) . ?
C13 C18 1.491(9) . ?
C14 C15 1.433(8) . ?
C14 C19 1.492(8) . ?
C15 C20 1.504(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C23 1.391(9) . ?
C22 C27 1.402(9) . ?
C23 C24 1.396(9) . ?
C23 C28 1.506(9) . ?
C24 C25 1.388(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(9) . ?
C26 H26 0.9300 . ?
C27 C29 1.510(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C221 Ir2 C21 95.3(3) . . ?
C221 Ir2 C241 98.0(2) . . ?
C21 Ir2 C241 99.1(2) . . ?
C221 Ir2 Ir3 143.8(2) . . ?
C21 Ir2 Ir3 107.51(18) . . ?
C241 Ir2 Ir3 105.52(16) . . ?
C221 Ir2 Ir4 144.41(18) . . ?
C21 Ir2 Ir4 100.47(17) . . ?
C241 Ir2 Ir4 48.24(16) . . ?
Ir3 Ir2 Ir4 58.960(8) . . ?
C221 Ir2 Mo1 101.29(18) . . ?
C21 Ir2 Mo1 162.15(17) . . ?
C241 Ir2 Mo1 72.33(16) . . ?
Ir3 Ir2 Mo1 61.706(12) . . ?
Ir4 Ir2 Mo1 62.001(12) . . ?
C221 Ir2 Mo5 84.04(19) . . ?
C21 Ir2 Mo5 123.01(18) . . ?
C241 Ir2 Mo5 137.63(16) . . ?
Ir3 Ir2 Mo5 60.001(12) . . ?
Ir4 Ir2 Mo5 112.472(13) . . ?
Mo1 Ir2 Mo5 65.857(15) . . ?
C331 Ir3 C332 97.6(3) . . ?
C331 Ir3 C351 85.1(3) . . ?
C332 Ir3 C351 91.4(2) . . ?
C331 Ir3 Ir4 107.53(19) . . ?
C332 Ir3 Ir4 103.4(2) . . ?
C351 Ir3 Ir4 158.80(15) . . ?
C331 Ir3 Ir2 166.20(19) . . ?
C332 Ir3 Ir2 92.7(2) . . ?
C351 Ir3 Ir2 103.91(16) . . ?
Ir4 Ir3 Ir2 60.818(8) . . ?
C331 Ir3 Mo5 122.8(2) . . ?
C332 Ir3 Mo5 105.90(19) . . ?
C351 Ir3 Mo5 43.94(15) . . ?
Ir4 Ir3 Mo5 116.096(14) . . ?
Ir2 Ir3 Mo5 62.281(13) . . ?
C331 Ir3 Mo1 108.9(2) . . ?
C332 Ir3 Mo1 152.4(2) . . ?
C351 Ir3 Mo1 98.16(15) . . ?
Ir4 Ir3 Mo1 61.993(12) . . ?
Ir2 Ir3 Mo1 59.953(12) . . ?
Mo5 Ir3 Mo1 66.061(15) . . ?
C241 Ir4 C13 90.4(2) . . ?
C241 Ir4 C15 151.7(2) . . ?
C13 Ir4 C15 63.0(2) . . ?
C241 Ir4 C14 123.6(2) . . ?
C13 Ir4 C14 37.8(2) . . ?
C15 Ir4 C14 37.3(2) . . ?
C241 Ir4 C12 90.9(2) . . ?
C13 Ir4 C12 37.4(2) . . ?
C15 Ir4 C12 62.3(2) . . ?
C14 Ir4 C12 62.3(2) . . ?
C241 Ir4 C11 122.4(2) . . ?
C13 Ir4 C11 62.1(2) . . ?
C15 Ir4 C11 37.8(2) . . ?
C14 Ir4 C11 62.2(2) . . ?
C12 Ir4 C11 36.4(2) . . ?
C241 Ir4 C141 109.4(2) . . ?
C13 Ir4 C141 148.2(2) . . ?
C15 Ir4 C141 91.5(2) . . ?
C14 Ir4 C141 126.7(2) . . ?
C12 Ir4 C141 115.3(2) . . ?
C11 Ir4 C141 86.1(2) . . ?
C241 Ir4 Ir3 105.13(17) . . ?
C13 Ir4 Ir3 133.67(15) . . ?
C15 Ir4 Ir3 100.71(16) . . ?
C14 Ir4 Ir3 102.31(15) . . ?
C12 Ir4 Ir3 162.63(16) . . ?
C11 Ir4 Ir3 130.96(17) . . ?
C141 Ir4 Ir3 66.10(15) . . ?
C241 Ir4 Ir2 46.56(17) . . ?
C13 Ir4 Ir2 111.96(16) . . ?
C15 Ir4 Ir2 150.28(15) . . ?
C14 Ir4 Ir2 119.79(15) . . ?
C12 Ir4 Ir2 133.09(17) . . ?
C11 Ir4 Ir2 168.77(17) . . ?
C141 Ir4 Ir2 99.58(15) . . ?
Ir3 Ir4 Ir2 60.222(8) . . ?
C241 Ir4 Mo1 70.11(16) . . ?
C13 Ir4 Mo1 159.39(16) . . ?
C15 Ir4 Mo1 134.41(15) . . ?
C14 Ir4 Mo1 162.36(15) . . ?
C12 Ir4 Mo1 132.71(15) . . ?
C11 Ir4 Mo1 122.37(16) . . ?
C141 Ir4 Mo1 43.22(15) . . ?
Ir3 Ir4 Mo1 61.235(12) . . ?
Ir2 Ir4 Mo1 59.521(11) . . ?
C141 Mo1 C111 82.2(3) . . ?
C141 Mo1 C3 81.4(2) . . ?
C111 Mo1 C3 101.9(2) . . ?
C141 Mo1 C2 106.2(3) . . ?
C111 Mo1 C2 80.9(3) . . ?
C3 Mo1 C2 35.2(3) . . ?
C141 Mo1 C1 138.8(2) . . ?
C111 Mo1 C1 98.7(3) . . ?
C3 Mo1 C1 57.9(2) . . ?
C2 Mo1 C1 35.2(3) . . ?
C141 Mo1 C4 93.7(2) . . ?
C111 Mo1 C4 136.4(2) . . ?
C3 Mo1 C4 35.2(2) . . ?
C2 Mo1 C4 58.5(2) . . ?
C1 Mo1 C4 57.5(2) . . ?
C141 Mo1 C5 127.9(2) . . ?
C111 Mo1 C5 132.8(3) . . ?
C3 Mo1 C5 57.5(2) . . ?
C2 Mo1 C5 57.8(3) . . ?
C1 Mo1 C5 34.1(2) . . ?
C4 Mo1 C5 34.3(2) . . ?
C141 Mo1 Ir2 110.29(17) . . ?
C111 Mo1 Ir2 113.11(17) . . ?
C3 Mo1 Ir2 144.08(18) . . ?
C2 Mo1 Ir2 142.2(2) . . ?
C1 Mo1 Ir2 107.05(19) . . ?
C4 Mo1 Ir2 108.97(17) . . ?
C5 Mo1 Ir2 91.24(16) . . ?
C141 Mo1 Ir3 68.24(17) . . ?
C111 Mo1 Ir3 69.00(17) . . ?
C3 Mo1 Ir3 149.02(17) . . ?
C2 Mo1 Ir3 149.83(19) . . ?
C1 Mo1 Ir3 150.40(17) . . ?
C4 Mo1 Ir3 148.33(17) . . ?
C5 Mo1 Ir3 149.50(17) . . ?
Ir2 Mo1 Ir3 58.340(11) . . ?
C141 Mo1 Ir4 55.83(18) . . ?
C111 Mo1 Ir4 119.70(18) . . ?
C3 Mo1 Ir4 110.79(18) . . ?
C2 Mo1 Ir4 145.86(19) . . ?
C1 Mo1 Ir4 141.5(2) . . ?
C4 Mo1 Ir4 91.60(17) . . ?
C5 Mo1 Ir4 107.51(17) . . ?
Ir2 Mo1 Ir4 58.478(11) . . ?
Ir3 Mo1 Ir4 56.772(11) . . ?
C141 Mo1 Mo5 120.27(18) . . ?
C111 Mo1 Mo5 59.27(17) . . ?
C3 Mo1 Mo5 145.15(18) . . ?
C2 Mo1 Mo5 110.01(19) . . ?
C1 Mo1 Mo5 93.91(17) . . ?
C4 Mo1 Mo5 145.84(17) . . ?
C5 Mo1 Mo5 111.51(17) . . ?
Ir2 Mo1 Mo5 58.363(14) . . ?
Ir3 Mo1 Mo5 56.536(14) . . ?
Ir4 Mo1 Mo5 104.065(17) . . ?
C351 Mo5 C551 86.2(3) . . ?
C351 Mo5 C10 86.1(3) . . ?
C551 Mo5 C10 86.3(3) . . ?
C351 Mo5 C9 120.6(3) . . ?
C551 Mo5 C9 81.1(3) . . ?
C10 Mo5 C9 35.6(3) . . ?
C351 Mo5 C6 80.7(3) . . ?
C551 Mo5 C6 121.0(3) . . ?
C10 Mo5 C6 35.9(3) . . ?
C9 Mo5 C6 58.8(3) . . ?
C351 Mo5 C8 139.1(3) . . ?
C551 Mo5 C8 110.8(3) . . ?
C10 Mo5 C8 59.5(3) . . ?
C9 Mo5 C8 35.5(3) . . ?
C6 Mo5 C8 58.5(3) . . ?
C351 Mo5 C7 109.7(3) . . ?
C551 Mo5 C7 139.1(3) . . ?
C10 Mo5 C7 58.7(3) . . ?
C9 Mo5 C7 58.3(3) . . ?
C6 Mo5 C7 34.5(3) . . ?
C8 Mo5 C7 35.0(3) . . ?
C351 Mo5 Ir3 59.13(19) . . ?
C551 Mo5 Ir3 80.94(19) . . ?
C10 Mo5 Ir3 143.5(2) . . ?
C9 Mo5 Ir3 161.98(19) . . ?
C6 Mo5 Ir3 133.7(2) . . ?
C8 Mo5 Ir3 156.62(19) . . ?
C7 Mo5 Ir3 139.73(17) . . ?
C351 Mo5 Ir2 113.9(2) . . ?
C551 Mo5 Ir2 67.09(19) . . ?
C10 Mo5 Ir2 144.3(2) . . ?
C9 Mo5 Ir2 113.4(2) . . ?
C6 Mo5 Ir2 164.6(2) . . ?
C8 Mo5 Ir2 107.0(2) . . ?
C7 Mo5 Ir2 130.46(19) . . ?
Ir3 Mo5 Ir2 57.718(12) . . ?
C351 Mo5 Mo1 102.62(18) . . ?
C551 Mo5 Mo1 120.83(19) . . ?
C10 Mo5 Mo1 151.65(19) . . ?
C9 Mo5 Mo1 133.4(2) . . ?
C6 Mo5 Mo1 118.15(18) . . ?
C8 Mo5 Mo1 99.76(19) . . ?
C7 Mo5 Mo1 93.04(17) . . ?
Ir3 Mo5 Mo1 57.403(13) . . ?
Ir2 Mo5 Mo1 55.781(13) . . ?
C21 N1 C22 168.4(7) . . ?
C5 C1 C2 108.5(6) . . ?
C5 C1 Mo1 74.2(4) . . ?
C2 C1 Mo1 71.2(4) . . ?
C5 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
Mo1 C1 H1 120.6 . . ?
C3 C2 C1 106.9(6) . . ?
C3 C2 Mo1 72.3(4) . . ?
C1 C2 Mo1 73.6(4) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Mo1 C2 H2 119.5 . . ?
C2 C3 C4 108.6(6) . . ?
C2 C3 Mo1 72.5(4) . . ?
C4 C3 Mo1 73.8(4) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Mo1 C3 H3 119.7 . . ?
C5 C4 C3 107.4(6) . . ?
C5 C4 Mo1 74.0(4) . . ?
C3 C4 Mo1 71.0(4) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
Mo1 C4 H4 120.4 . . ?
C1 C5 C4 108.5(6) . . ?
C1 C5 Mo1 71.7(4) . . ?
C4 C5 Mo1 71.6(4) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Mo1 C5 H5 122.6 . . ?
C7 C6 C10 108.3(7) . . ?
C7 C6 Mo5 74.3(4) . . ?
C10 C6 Mo5 70.2(4) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Mo5 C6 H6 121.4 . . ?
C6 C7 C8 108.8(7) . . ?
C6 C7 Mo5 71.3(4) . . ?
C8 C7 Mo5 71.8(4) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 H7 125.6 . . ?
Mo5 C7 H7 123.0 . . ?
C9 C8 C7 106.4(7) . . ?
C9 C8 Mo5 70.0(4) . . ?
C7 C8 Mo5 73.2(4) . . ?
C9 C8 H8 126.8 . . ?
C7 C8 H8 126.8 . . ?
Mo5 C8 H8 121.8 . . ?
C10 C9 C8 109.3(7) . . ?
C10 C9 Mo5 71.8(4) . . ?
C8 C9 Mo5 74.4(4) . . ?
C10 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
Mo5 C9 H9 120.2 . . ?
C9 C10 C6 107.1(7) . . ?
C9 C10 Mo5 72.6(4) . . ?
C6 C10 Mo5 73.9(4) . . ?
C9 C10 H10 126.5 . . ?
C6 C10 H10 126.5 . . ?
Mo5 C10 H10 119.0 . . ?
C12 C11 C15 107.8(5) . . ?
C12 C11 C16 126.0(6) . . ?
C15 C11 C16 126.0(6) . . ?
C12 C11 Ir4 70.9(3) . . ?
C15 C11 Ir4 70.0(3) . . ?
C16 C11 Ir4 127.6(4) . . ?
C11 C12 C13 109.1(5) . . ?
C11 C12 C17 124.8(6) . . ?
C13 C12 C17 125.8(6) . . ?
C11 C12 Ir4 72.7(3) . . ?
C13 C12 Ir4 70.2(3) . . ?
C17 C12 Ir4 128.1(4) . . ?
C12 C13 C14 107.8(5) . . ?
C12 C13 C18 125.8(6) . . ?
C14 C13 C18 126.0(5) . . ?
C12 C13 Ir4 72.5(3) . . ?
C14 C13 Ir4 72.1(3) . . ?
C18 C13 Ir4 127.2(4) . . ?
C15 C14 C13 107.8(5) . . ?
C15 C14 C19 126.8(6) . . ?
C13 C14 C19 125.2(6) . . ?
C15 C14 Ir4 71.2(3) . . ?
C13 C14 Ir4 70.0(3) . . ?
C19 C14 Ir4 128.5(4) . . ?
C14 C15 C11 107.4(5) . . ?
C14 C15 C20 127.0(5) . . ?
C11 C15 C20 125.0(5) . . ?
C14 C15 Ir4 71.5(3) . . ?
C11 C15 Ir4 72.2(3) . . ?
C20 C15 Ir4 128.5(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 Ir2 174.3(6) . . ?
C23 C22 N1 118.4(5) . . ?
C23 C22 C27 123.3(6) . . ?
N1 C22 C27 118.3(6) . . ?
C22 C23 C24 117.3(6) . . ?
C22 C23 C28 121.5(6) . . ?
C24 C23 C28 121.2(6) . . ?
C25 C24 C23 120.7(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C22 117.3(6) . . ?
C26 C27 C29 121.9(6) . . ?
C22 C27 C29 120.8(6) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl2 C30 Cl1 111.5(5) . . ?
Cl2 C30 H30A 109.3 . . ?
Cl1 C30 H30A 109.3 . . ?
Cl2 C30 H30B 109.3 . . ?
Cl1 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
O111 C111 Mo1 160.4(5) . . ?
O141 C141 Mo1 155.4(5) . . ?
O141 C141 Ir4 123.3(5) . . ?
Mo1 C141 Ir4 81.0(2) . . ?
O221 C221 Ir2 178.6(6) . . ?
O241 C241 Ir2 138.6(5) . . ?
O241 C241 Ir4 135.2(5) . . ?
Ir2 C241 Ir4 85.2(2) . . ?
O331 C331 Ir3 178.9(6) . . ?
O332 C332 Ir3 176.9(6) . . ?
O351 C351 Mo5 159.2(6) . . ?
O351 C351 Ir3 123.9(5) . . ?
Mo5 C351 Ir3 76.9(2) . . ?
O551 C551 Mo5 168.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.748
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.179

# start Validation Reply Form
_vrf_PLAT971_ps22f               
;
PROBLEM: Large Calcd. Non-Metal Positive 
Residual Density       4.78 eA-3  
RESPONSE: The residual electron density is located 
1.64 angstroms from Mo5. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1018834'
_audit_update_record             
;
2014-08-11 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 Ir3 Mo2 O8 P'
_chemical_formula_sum            'C46 H40 Ir3 Mo2 O8 P'
_chemical_formula_weight         1520.23

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.9426(2)
_cell_length_b                   10.4797(2)
_cell_length_c                   22.5472(4)
_cell_angle_alpha                77.4385(11)
_cell_angle_beta                 89.2173(9)
_cell_angle_gamma                73.4475(11)
_cell_volume                     2195.12(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    93798
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    200(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_absorpt_coefficient_mu    9.706

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.090
1 0 0 0.040
0 0 -1 0.010
0 0 1 0.010
-1 -1 0 0.110
1 1 0 0.060


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10048
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         27.53
_reflns_number_total             10048
_reflns_number_gt                9088
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Microsoft Office 2000'

_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. 

 Disordered lattice solvent could not be successfully modelled, therefore
 was removed from the refinement using PLATON SQUEEZE (details below).
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 106 20 ' '
_platon_squeeze_details          
;
;

_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)+(0.0375P)²+15.2339P] 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         10048
_refine_ls_number_parameters     546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
Ir3 Ir 0.75828(2) 0.33730(2) 0.181311(11) 0.02421(6) Uani 1 1 d . . .
Ir4 Ir 0.74549(2) 0.12244(2) 0.131070(10) 0.02358(6) Uani 1 1 d . . .
Ir5 Ir 0.52641(2) 0.40962(2) 0.249616(10) 0.02318(6) Uani 1 1 d . . .
Mo1 Mo 0.49518(5) 0.31975(5) 0.14186(2) 0.02294(10) Uani 1 1 d . . .
Mo2 Mo 0.65970(5) 0.12900(5) 0.25035(2) 0.02370(11) Uani 1 1 d . . .
P1 P 0.53929(16) 0.45585(16) 0.34480(7) 0.0262(3) Uani 1 1 d . . .
O111 O 0.5034(6) 0.6226(5) 0.0980(2) 0.0408(12) Uani 1 1 d . . .
O141 O 0.6581(5) 0.3621(5) 0.0255(2) 0.0346(10) Uani 1 1 d . . .
O241 O 0.5436(5) -0.0456(5) 0.1818(2) 0.0339(10) Uani 1 1 d . . .
O251 O 0.3490(5) 0.1968(5) 0.2866(2) 0.0333(10) Uani 1 1 d . . .
O331 O 0.8725(6) 0.5132(6) 0.0793(3) 0.0518(14) Uani 1 1 d . . .
O332 O 1.0364(5) 0.2117(6) 0.2517(3) 0.0460(13) Uani 1 1 d . . .
O351 O 0.6937(6) 0.6108(5) 0.2210(3) 0.0434(12) Uani 1 1 d . . .
O551 O 0.2462(6) 0.6211(7) 0.2211(4) 0.074(2) Uani 1 1 d . . .
C1 C 0.3086(7) 0.2196(7) 0.1496(3) 0.0363(15) Uani 1 1 d . . .
H1 H 0.3093 0.1444 0.1805 0.044 Uiso 1 1 calc R . .
C2 C 0.2494(7) 0.3604(7) 0.1515(3) 0.0344(14) Uani 1 1 d . . .
H2 H 0.2041 0.3930 0.1839 0.041 Uiso 1 1 calc R . .
C3 C 0.2720(7) 0.4415(7) 0.0950(3) 0.0373(15) Uani 1 1 d . . .
H3 H 0.2442 0.5364 0.0842 0.045 Uiso 1 1 calc R . .
C4 C 0.3440(7) 0.3530(7) 0.0579(3) 0.0340(14) Uani 1 1 d . . .
H4 H 0.3717 0.3789 0.0186 0.041 Uiso 1 1 calc R . .
C5 C 0.3657(7) 0.2168(7) 0.0922(3) 0.0325(14) Uani 1 1 d . . .
H5 H 0.4107 0.1382 0.0787 0.039 Uiso 1 1 calc R . .
C6 C 0.7453(8) -0.0994(7) 0.3024(3) 0.0387(16) Uani 1 1 d . . .
H6 H 0.7361 -0.1683 0.2842 0.046 Uiso 1 1 calc R . .
C7 C 0.8599(8) -0.0464(7) 0.2986(3) 0.0395(16) Uani 1 1 d . . .
H7 H 0.9403 -0.0740 0.2776 0.047 Uiso 1 1 calc R . .
C8 C 0.8325(8) 0.0554(7) 0.3319(3) 0.0374(15) Uani 1 1 d . . .
H8 H 0.8919 0.1070 0.3370 0.045 Uiso 1 1 calc R . .
C9 C 0.7016(8) 0.0663(7) 0.3562(3) 0.0370(15) Uani 1 1 d . . .
H9 H 0.6575 0.1267 0.3800 0.044 Uiso 1 1 calc R . .
C10 C 0.6474(8) -0.0313(7) 0.3379(3) 0.0395(16) Uani 1 1 d . . .
H10 H 0.5616 -0.0470 0.3480 0.047 Uiso 1 1 calc R . .
C11 C 0.9214(7) 0.0948(7) 0.0673(3) 0.0308(13) Uani 1 1 d . . .
C12 C 0.8094(7) 0.0572(6) 0.0421(3) 0.0309(13) Uani 1 1 d . . .
C13 C 0.7856(7) -0.0553(6) 0.0839(3) 0.0296(13) Uani 1 1 d . . .
C14 C 0.8872(6) -0.0932(6) 0.1345(3) 0.0255(12) Uani 1 1 d . . .
C15 C 0.9684(6) 0.0021(6) 0.1251(3) 0.0280(12) Uani 1 1 d . . .
C16 C 0.9842(8) 0.2036(7) 0.0356(4) 0.0405(16) Uani 1 1 d . . .
H16A H 0.9105 0.2850 0.0186 0.061 Uiso 1 1 calc R . .
H16B H 1.0403 0.1729 0.0036 0.061 Uiso 1 1 calc R . .
H16C H 1.0421 0.2228 0.0642 0.061 Uiso 1 1 calc R . .
C17 C 0.7398(9) 0.1139(8) -0.0204(3) 0.0466(18) Uani 1 1 d . . .
H17A H 0.6399 0.1319 -0.0177 0.070 Uiso 1 1 calc R . .
H17B H 0.7734 0.0488 -0.0452 0.070 Uiso 1 1 calc R . .
H17C H 0.7614 0.1972 -0.0382 0.070 Uiso 1 1 calc R . .
C18 C 0.6882(8) -0.1363(8) 0.0734(4) 0.0411(16) Uani 1 1 d . . .
H18A H 0.6487 -0.1669 0.1111 0.062 Uiso 1 1 calc R . .
H18B H 0.7398 -0.2139 0.0582 0.062 Uiso 1 1 calc R . .
H18C H 0.6140 -0.0797 0.0443 0.062 Uiso 1 1 calc R . .
C19 C 0.9149(7) -0.2232(7) 0.1818(3) 0.0374(15) Uani 1 1 d . . .
H19A H 0.9705 -0.2185 0.2153 0.056 Uiso 1 1 calc R . .
H19B H 0.9647 -0.2983 0.1645 0.056 Uiso 1 1 calc R . .
H19C H 0.8273 -0.2364 0.1959 0.056 Uiso 1 1 calc R . .
C20 C 1.0985(7) -0.0134(7) 0.1621(3) 0.0368(15) Uani 1 1 d . . .
H20A H 1.1189 0.0727 0.1552 0.055 Uiso 1 1 calc R . .
H20B H 1.1759 -0.0801 0.1502 0.055 Uiso 1 1 calc R . .
H20C H 1.0840 -0.0426 0.2044 0.055 Uiso 1 1 calc R . .
C21 C 0.7052(7) 0.4711(7) 0.3718(3) 0.0323(13) Uani 1 1 d . . .
C22 C 0.8321(8) 0.3998(8) 0.3504(4) 0.0414(16) Uani 1 1 d . . .
H22 H 0.8305 0.3422 0.3245 0.050 Uiso 1 1 calc R . .
C23 C 0.9593(8) 0.4143(10) 0.3676(4) 0.055(2) Uani 1 1 d . . .
H23 H 1.0420 0.3688 0.3521 0.065 Uiso 1 1 calc R . .
C24 C 0.9636(9) 0.4957(11) 0.4073(5) 0.062(3) Uani 1 1 d . . .
H24 H 1.0495 0.5039 0.4191 0.075 Uiso 1 1 calc R . .
C25 C 0.8408(10) 0.5660(11) 0.4301(5) 0.066(3) Uani 1 1 d . . .
H25 H 0.8441 0.6215 0.4568 0.079 Uiso 1 1 calc R . .
C26 C 0.7119(9) 0.5523(9) 0.4125(4) 0.0492(19) Uani 1 1 d . . .
H26 H 0.6297 0.5980 0.4281 0.059 Uiso 1 1 calc R . .
C27 C 0.4873(7) 0.3426(6) 0.4083(3) 0.0302(13) Uani 1 1 d . . .
C28 C 0.5641(8) 0.2870(7) 0.4639(3) 0.0389(16) Uani 1 1 d . . .
H28 H 0.6458 0.3094 0.4705 0.047 Uiso 1 1 calc R . .
C29 C 0.5185(10) 0.1976(8) 0.5097(4) 0.0490(19) Uani 1 1 d . . .
H29 H 0.5697 0.1609 0.5468 0.059 Uiso 1 1 calc R . .
C30 C 0.3970(10) 0.1638(8) 0.4998(4) 0.050(2) Uani 1 1 d . . .
H30 H 0.3672 0.1034 0.5300 0.060 Uiso 1 1 calc R . .
C31 C 0.3204(9) 0.2196(8) 0.4452(4) 0.0438(17) Uani 1 1 d . . .
H31 H 0.2378 0.1982 0.4391 0.053 Uiso 1 1 calc R . .
C32 C 0.3650(8) 0.3074(7) 0.3991(3) 0.0372(15) Uani 1 1 d . . .
H32 H 0.3135 0.3428 0.3621 0.045 Uiso 1 1 calc R . .
C33 C 0.4185(7) 0.6241(7) 0.3476(3) 0.0308(13) Uani 1 1 d . . .
C34 C 0.4330(8) 0.7363(7) 0.3057(3) 0.0366(15) Uani 1 1 d . . .
H34 H 0.5030 0.7254 0.2779 0.044 Uiso 1 1 calc R . .
C35 C 0.3422(8) 0.8669(7) 0.3049(4) 0.0417(17) Uani 1 1 d . . .
H35 H 0.3546 0.9425 0.2775 0.050 Uiso 1 1 calc R . .
C36 C 0.2365(8) 0.8835(8) 0.3439(4) 0.0449(18) Uani 1 1 d . . .
H36 H 0.1758 0.9699 0.3429 0.054 Uiso 1 1 calc R . .
C37 C 0.2195(8) 0.7691(8) 0.3859(4) 0.049(2) Uani 1 1 d . . .
H37 H 0.1466 0.7797 0.4123 0.059 Uiso 1 1 calc R . .
C38 C 0.3111(8) 0.6408(8) 0.3880(4) 0.0410(16) Uani 1 1 d . . .
H38 H 0.3008 0.5657 0.4163 0.049 Uiso 1 1 calc R . .
C111 C 0.5082(7) 0.5104(6) 0.1188(3) 0.0280(12) Uani 1 1 d . . .
C141 C 0.6357(6) 0.3091(6) 0.0743(3) 0.0271(12) Uani 1 1 d . . .
C241 C 0.5964(7) 0.0354(6) 0.1925(3) 0.0284(13) Uani 1 1 d . . .
C251 C 0.4590(7) 0.2030(6) 0.2677(3) 0.0300(13) Uani 1 1 d . . .
C331 C 0.8285(7) 0.4473(7) 0.1163(3) 0.0335(14) Uani 1 1 d . . .
C332 C 0.9296(7) 0.2573(7) 0.2258(3) 0.0330(14) Uani 1 1 d . . .
C351 C 0.6700(6) 0.5078(6) 0.2205(3) 0.0292(13) Uani 1 1 d . . .
C551 C 0.3530(8) 0.5385(7) 0.2341(3) 0.0387(16) 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
Ir3 C332 1.865(7) . ?
Ir3 C331 1.914(7) . ?
Ir3 C351 2.125(6) . ?
Ir3 Ir4 2.7652(3) . ?
Ir3 Ir5 2.7706(3) . ?
Ir3 Mo2 2.8015(5) . ?
Ir3 Mo1 2.8420(5) . ?
Ir4 C141 2.096(6) . ?
Ir4 C15 2.235(6) . ?
Ir4 C11 2.245(6) . ?
Ir4 C241 2.261(6) . ?
Ir4 C13 2.277(6) . ?
Ir4 C14 2.283(6) . ?
Ir4 C12 2.283(6) . ?
Ir4 Mo1 2.7926(5) . ?
Ir4 Mo2 2.8194(6) . ?
Ir5 C551 1.845(7) . ?
Ir5 C351 2.011(6) . ?
Ir5 P1 2.3134(16) . ?
Ir5 C251 2.396(6) . ?
Ir5 Mo1 2.8406(6) . ?
Ir5 Mo2 2.8573(5) . ?
Mo1 C111 1.993(6) . ?
Mo1 C141 2.053(6) . ?
Mo1 C5 2.331(6) . ?
Mo1 C4 2.336(6) . ?
Mo1 C3 2.353(6) . ?
Mo1 C1 2.365(6) . ?
Mo1 C2 2.374(6) . ?
Mo1 Mo2 2.9622(7) . ?
Mo2 C251 1.992(7) . ?
Mo2 C241 1.997(7) . ?
Mo2 C10 2.325(7) . ?
Mo2 C6 2.340(7) . ?
Mo2 C9 2.342(7) . ?
Mo2 C7 2.373(7) . ?
Mo2 C8 2.376(7) . ?
P1 C27 1.821(6) . ?
P1 C21 1.827(7) . ?
P1 C33 1.842(7) . ?
O111 C111 1.155(8) . ?
O141 C141 1.169(7) . ?
O241 C241 1.184(8) . ?
O251 C251 1.181(8) . ?
O331 C331 1.129(8) . ?
O332 C332 1.142(8) . ?
O351 C351 1.172(7) . ?
O551 C551 1.157(9) . ?
C1 C5 1.410(10) . ?
C1 C2 1.434(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.424(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.425(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.389(11) . ?
C6 C7 1.397(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.438(9) . ?
C11 C12 1.443(9) . ?
C11 C16 1.497(9) . ?
C12 C13 1.417(9) . ?
C12 C17 1.498(10) . ?
C13 C14 1.444(9) . ?
C13 C18 1.509(9) . ?
C14 C15 1.434(8) . ?
C14 C19 1.494(9) . ?
C15 C20 1.499(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.394(10) . ?
C21 C22 1.408(10) . ?
C22 C23 1.386(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.397(9) . ?
C27 C32 1.397(10) . ?
C28 C29 1.400(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.381(9) . ?
C33 C38 1.390(10) . ?
C34 C35 1.405(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.358(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.407(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C332 Ir3 C331 95.8(3) . . ?
C332 Ir3 C351 101.5(3) . . ?
C331 Ir3 C351 91.5(3) . . ?
C332 Ir3 Ir4 99.4(2) . . ?
C331 Ir3 Ir4 101.9(2) . . ?
C351 Ir3 Ir4 153.86(16) . . ?
C332 Ir3 Ir5 115.3(2) . . ?
C331 Ir3 Ir5 129.8(2) . . ?
C351 Ir3 Ir5 46.21(16) . . ?
Ir4 Ir3 Ir5 109.952(10) . . ?
C332 Ir3 Mo2 88.3(2) . . ?
C331 Ir3 Mo2 162.7(2) . . ?
C351 Ir3 Mo2 104.20(17) . . ?
Ir4 Ir3 Mo2 60.855(12) . . ?
Ir5 Ir3 Mo2 61.695(12) . . ?
C332 Ir3 Mo1 150.1(2) . . ?
C331 Ir3 Mo1 108.8(2) . . ?
C351 Ir3 Mo1 94.81(16) . . ?
Ir4 Ir3 Mo1 59.722(12) . . ?
Ir5 Ir3 Mo1 60.795(12) . . ?
Mo2 Ir3 Mo1 63.316(15) . . ?
C141 Ir4 C15 127.2(2) . . ?
C141 Ir4 C11 91.3(2) . . ?
C15 Ir4 C11 37.4(2) . . ?
C141 Ir4 C241 110.2(2) . . ?
C15 Ir4 C241 121.9(2) . . ?
C11 Ir4 C241 150.0(2) . . ?
C141 Ir4 C13 112.7(2) . . ?
C15 Ir4 C13 62.2(2) . . ?
C11 Ir4 C13 61.7(2) . . ?
C241 Ir4 C13 90.0(2) . . ?
C141 Ir4 C14 145.3(2) . . ?
C15 Ir4 C14 37.0(2) . . ?
C11 Ir4 C14 61.5(2) . . ?
C241 Ir4 C14 90.0(2) . . ?
C13 Ir4 C14 36.9(2) . . ?
C141 Ir4 C12 84.5(2) . . ?
C15 Ir4 C12 62.0(2) . . ?
C11 Ir4 C12 37.1(2) . . ?
C241 Ir4 C12 121.9(2) . . ?
C13 Ir4 C12 36.2(2) . . ?
C14 Ir4 C12 60.9(2) . . ?
C141 Ir4 Ir3 69.58(17) . . ?
C15 Ir4 Ir3 105.77(16) . . ?
C11 Ir4 Ir3 105.89(17) . . ?
C241 Ir4 Ir3 101.29(16) . . ?
C13 Ir4 Ir3 166.99(16) . . ?
C14 Ir4 Ir3 135.43(15) . . ?
C12 Ir4 Ir3 135.37(17) . . ?
C141 Ir4 Mo1 47.03(17) . . ?
C15 Ir4 Mo1 166.66(15) . . ?
C11 Ir4 Mo1 138.22(17) . . ?
C241 Ir4 Mo1 67.32(15) . . ?
C13 Ir4 Mo1 129.98(16) . . ?
C14 Ir4 Mo1 155.72(15) . . ?
C12 Ir4 Mo1 123.22(16) . . ?
Ir3 Ir4 Mo1 61.505(12) . . ?
C141 Ir4 Mo2 107.49(17) . . ?
C15 Ir4 Mo2 114.86(17) . . ?
C11 Ir4 Mo2 148.34(17) . . ?
C241 Ir4 Mo2 44.63(17) . . ?
C13 Ir4 Mo2 127.90(17) . . ?
C14 Ir4 Mo2 106.62(16) . . ?
C12 Ir4 Mo2 164.10(17) . . ?
Ir3 Ir4 Mo2 60.208(12) . . ?
Mo1 Ir4 Mo2 63.715(15) . . ?
C551 Ir5 C351 106.6(3) . . ?
C551 Ir5 P1 89.5(2) . . ?
C351 Ir5 P1 90.48(19) . . ?
C551 Ir5 C251 100.8(3) . . ?
C351 Ir5 C251 148.7(2) . . ?
P1 Ir5 C251 104.82(16) . . ?
C551 Ir5 Ir3 134.3(2) . . ?
C351 Ir5 Ir3 49.73(18) . . ?
P1 Ir5 Ir3 123.50(4) . . ?
C251 Ir5 Ir3 99.76(16) . . ?
C551 Ir5 Mo1 91.4(2) . . ?
C351 Ir5 Mo1 97.52(19) . . ?
P1 Ir5 Mo1 171.33(4) . . ?
C251 Ir5 Mo1 66.55(16) . . ?
Ir3 Ir5 Mo1 60.844(12) . . ?
C551 Ir5 Mo2 140.8(2) . . ?
C351 Ir5 Mo2 105.55(18) . . ?
P1 Ir5 Mo2 112.00(4) . . ?
C251 Ir5 Mo2 43.46(16) . . ?
Ir3 Ir5 Mo2 59.683(12) . . ?
Mo1 Ir5 Mo2 62.646(15) . . ?
C111 Mo1 C141 77.6(3) . . ?
C111 Mo1 C5 128.2(2) . . ?
C141 Mo1 C5 89.6(2) . . ?
C111 Mo1 C4 92.6(2) . . ?
C141 Mo1 C4 79.7(2) . . ?
C5 Mo1 C4 35.5(2) . . ?
C111 Mo1 C3 77.6(2) . . ?
C141 Mo1 C3 107.2(2) . . ?
C5 Mo1 C3 58.5(2) . . ?
C4 Mo1 C3 35.2(3) . . ?
C111 Mo1 C1 134.7(3) . . ?
C141 Mo1 C1 124.0(3) . . ?
C5 Mo1 C1 34.9(2) . . ?
C4 Mo1 C1 59.0(2) . . ?
C3 Mo1 C1 58.7(2) . . ?
C111 Mo1 C2 100.8(2) . . ?
C141 Mo1 C2 138.3(2) . . ?
C5 Mo1 C2 58.2(2) . . ?
C4 Mo1 C2 58.6(2) . . ?
C3 Mo1 C2 35.1(2) . . ?
C1 Mo1 C2 35.2(2) . . ?
C111 Mo1 Ir4 113.65(19) . . ?
C141 Mo1 Ir4 48.34(16) . . ?
C5 Mo1 Ir4 91.58(17) . . ?
C4 Mo1 Ir4 108.73(18) . . ?
C3 Mo1 Ir4 143.97(19) . . ?
C1 Mo1 Ir4 109.02(18) . . ?
C2 Mo1 Ir4 144.24(17) . . ?
C111 Mo1 Ir5 71.22(17) . . ?
C141 Mo1 Ir5 124.95(17) . . ?
C5 Mo1 Ir5 145.03(17) . . ?
C4 Mo1 Ir5 144.06(18) . . ?
C3 Mo1 Ir5 108.85(19) . . ?
C1 Mo1 Ir5 110.10(18) . . ?
C2 Mo1 Ir5 92.20(17) . . ?
Ir4 Mo1 Ir5 107.171(17) . . ?
C111 Mo1 Ir3 68.36(17) . . ?
C141 Mo1 Ir3 68.39(17) . . ?
C5 Mo1 Ir3 150.11(17) . . ?
C4 Mo1 Ir3 145.42(17) . . ?
C3 Mo1 Ir3 145.91(18) . . ?
C1 Mo1 Ir3 152.86(17) . . ?
C2 Mo1 Ir3 150.36(17) . . ?
Ir4 Mo1 Ir3 58.773(12) . . ?
Ir5 Mo1 Ir3 58.361(12) . . ?
C111 Mo1 Mo2 119.57(17) . . ?
C141 Mo1 Mo2 103.82(16) . . ?
C5 Mo1 Mo2 112.24(17) . . ?
C4 Mo1 Mo2 147.73(17) . . ?
C3 Mo1 Mo2 147.35(18) . . ?
C1 Mo1 Mo2 95.19(17) . . ?
C2 Mo1 Mo2 112.34(18) . . ?
Ir4 Mo1 Mo2 58.583(14) . . ?
Ir5 Mo1 Mo2 58.952(14) . . ?
Ir3 Mo1 Mo2 57.675(14) . . ?
C251 Mo2 C241 88.1(3) . . ?
C251 Mo2 C10 80.3(3) . . ?
C241 Mo2 C10 95.9(3) . . ?
C251 Mo2 C6 109.8(3) . . ?
C241 Mo2 C6 79.2(2) . . ?
C10 Mo2 C6 34.7(3) . . ?
C251 Mo2 C9 85.8(3) . . ?
C241 Mo2 C9 131.1(2) . . ?
C10 Mo2 C9 35.4(3) . . ?
C6 Mo2 C9 57.9(2) . . ?
C251 Mo2 C7 137.4(3) . . ?
C241 Mo2 C7 100.3(3) . . ?
C10 Mo2 C7 57.4(3) . . ?
C6 Mo2 C7 34.5(3) . . ?
C9 Mo2 C7 57.3(3) . . ?
C251 Mo2 C8 118.9(3) . . ?
C241 Mo2 C8 133.8(2) . . ?
C10 Mo2 C8 57.6(3) . . ?
C6 Mo2 C8 57.3(2) . . ?
C9 Mo2 C8 34.2(3) . . ?
C7 Mo2 C8 34.2(3) . . ?
C251 Mo2 Ir3 110.21(18) . . ?
C241 Mo2 Ir3 107.53(17) . . ?
C10 Mo2 Ir3 154.35(19) . . ?
C6 Mo2 Ir3 139.59(19) . . ?
C9 Mo2 Ir3 120.05(18) . . ?
C7 Mo2 Ir3 106.78(18) . . ?
C8 Mo2 Ir3 97.67(18) . . ?
C251 Mo2 Ir4 121.84(19) . . ?
C241 Mo2 Ir4 52.70(17) . . ?
C10 Mo2 Ir4 136.1(2) . . ?
C6 Mo2 Ir4 103.14(19) . . ?
C9 Mo2 Ir4 151.84(18) . . ?
C7 Mo2 Ir4 95.06(19) . . ?
C8 Mo2 Ir4 119.20(19) . . ?
Ir3 Mo2 Ir4 58.937(12) . . ?
C251 Mo2 Ir5 55.85(18) . . ?
C241 Mo2 Ir5 121.64(18) . . ?
C10 Mo2 Ir5 117.3(2) . . ?
C6 Mo2 Ir5 150.72(19) . . ?
C9 Mo2 Ir5 93.79(16) . . ?
C7 Mo2 Ir5 137.73(19) . . ?
C8 Mo2 Ir5 104.50(17) . . ?
Ir3 Mo2 Ir5 58.621(12) . . ?
Ir4 Mo2 Ir5 105.991(17) . . ?
C251 Mo2 Mo1 68.38(19) . . ?
C241 Mo2 Mo1 66.48(17) . . ?
C10 Mo2 Mo1 143.88(18) . . ?
C6 Mo2 Mo1 145.60(18) . . ?
C9 Mo2 Mo1 149.33(17) . . ?
C7 Mo2 Mo1 152.64(19) . . ?
C8 Mo2 Mo1 155.48(18) . . ?
Ir3 Mo2 Mo1 59.009(14) . . ?
Ir4 Mo2 Mo1 57.702(14) . . ?
Ir5 Mo2 Mo1 58.402(14) . . ?
C27 P1 C21 104.5(3) . . ?
C27 P1 C33 102.5(3) . . ?
C21 P1 C33 101.3(3) . . ?
C27 P1 Ir5 116.8(2) . . ?
C21 P1 Ir5 118.5(2) . . ?
C33 P1 Ir5 111.0(2) . . ?
C5 C1 C2 107.1(6) . . ?
C5 C1 Mo1 71.2(4) . . ?
C2 C1 Mo1 72.7(4) . . ?
C5 C1 H1 126.4 . . ?
C2 C1 H1 126.4 . . ?
Mo1 C1 H1 121.4 . . ?
C3 C2 C1 107.9(6) . . ?
C3 C2 Mo1 71.7(4) . . ?
C1 C2 Mo1 72.0(4) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Mo1 C2 H2 122.0 . . ?
C4 C3 C2 108.4(6) . . ?
C4 C3 Mo1 71.7(4) . . ?
C2 C3 Mo1 73.3(4) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Mo1 C3 H3 120.9 . . ?
C3 C4 C5 107.1(6) . . ?
C3 C4 Mo1 73.0(4) . . ?
C5 C4 Mo1 72.0(4) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 H4 126.5 . . ?
Mo1 C4 H4 120.4 . . ?
C1 C5 C4 109.5(6) . . ?
C1 C5 Mo1 73.9(4) . . ?
C4 C5 Mo1 72.4(4) . . ?
C1 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
Mo1 C5 H5 120.1 . . ?
C10 C6 C7 108.2(7) . . ?
C10 C6 Mo2 72.1(4) . . ?
C7 C6 Mo2 74.1(4) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Mo2 C6 H6 119.8 . . ?
C6 C7 C8 108.0(7) . . ?
C6 C7 Mo2 71.5(4) . . ?
C8 C7 Mo2 73.0(4) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Mo2 C7 H7 121.3 . . ?
C9 C8 C7 108.4(7) . . ?
C9 C8 Mo2 71.6(4) . . ?
C7 C8 Mo2 72.8(4) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Mo2 C8 H8 121.6 . . ?
C8 C9 C10 107.6(6) . . ?
C8 C9 Mo2 74.2(4) . . ?
C10 C9 Mo2 71.7(4) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Mo2 C9 H9 119.8 . . ?
C6 C10 C9 107.8(6) . . ?
C6 C10 Mo2 73.2(4) . . ?
C9 C10 Mo2 73.0(4) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Mo2 C10 H10 119.5 . . ?
C15 C11 C12 107.9(5) . . ?
C15 C11 C16 126.8(6) . . ?
C12 C11 C16 125.2(6) . . ?
C15 C11 Ir4 70.9(3) . . ?
C12 C11 Ir4 72.9(4) . . ?
C16 C11 Ir4 125.8(5) . . ?
C13 C12 C11 108.4(6) . . ?
C13 C12 C17 124.2(6) . . ?
C11 C12 C17 127.0(6) . . ?
C13 C12 Ir4 71.7(4) . . ?
C11 C12 Ir4 70.0(4) . . ?
C17 C12 Ir4 129.6(5) . . ?
C12 C13 C14 107.9(5) . . ?
C12 C13 C18 126.3(6) . . ?
C14 C13 C18 125.2(6) . . ?
C12 C13 Ir4 72.1(3) . . ?
C14 C13 Ir4 71.7(3) . . ?
C18 C13 Ir4 129.2(5) . . ?
C15 C14 C13 108.2(5) . . ?
C15 C14 C19 127.2(6) . . ?
C13 C14 C19 123.8(6) . . ?
C15 C14 Ir4 69.7(3) . . ?
C13 C14 Ir4 71.3(3) . . ?
C19 C14 Ir4 132.4(4) . . ?
C14 C15 C11 107.5(5) . . ?
C14 C15 C20 124.9(6) . . ?
C11 C15 C20 126.3(6) . . ?
C14 C15 Ir4 73.3(3) . . ?
C11 C15 Ir4 71.7(4) . . ?
C20 C15 Ir4 130.8(5) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.1(7) . . ?
C26 C21 P1 122.6(5) . . ?
C22 C21 P1 119.3(5) . . ?
C23 C22 C21 120.8(7) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.2(8) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.7(8) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.3(8) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 121.0(8) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C32 119.1(6) . . ?
C28 C27 P1 124.0(5) . . ?
C32 C27 P1 116.9(5) . . ?
C27 C28 C29 120.2(7) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.9(7) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.9(7) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.8(8) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 120.0(7) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C34 C33 C38 119.5(6) . . ?
C34 C33 P1 117.6(5) . . ?
C38 C33 P1 122.8(5) . . ?
C33 C34 C35 120.2(7) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.6(7) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 120.1(7) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
O111 C111 Mo1 169.8(5) . . ?
O141 C141 Mo1 144.6(5) . . ?
O141 C141 Ir4 130.6(5) . . ?
Mo1 C141 Ir4 84.6(2) . . ?
O241 C241 Mo2 151.7(5) . . ?
O241 C241 Ir4 124.1(5) . . ?
Mo2 C241 Ir4 82.7(2) . . ?
O251 C251 Mo2 155.6(5) . . ?
O251 C251 Ir5 122.4(5) . . ?
Mo2 C251 Ir5 80.7(2) . . ?
O331 C331 Ir3 177.7(7) . . ?
O332 C332 Ir3 177.6(6) . . ?
O351 C351 Ir5 139.7(5) . . ?
O351 C351 Ir3 136.2(5) . . ?
Ir5 C351 Ir3 84.1(2) . . ?
O551 C551 Ir5 176.3(8) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.186
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1018835'
_audit_update_record             
;
2014-08-11 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 Ir3 O8 P W2'
_chemical_formula_sum            'C46 H40 Ir3 O8 P W2'
_chemical_formula_weight         1696.05

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.889(2)
_cell_length_b                   10.453(2)
_cell_length_c                   22.590(5)
_cell_angle_alpha                77.38(3)
_cell_angle_beta                 88.45(3)
_cell_angle_gamma                73.38(3)
_cell_volume                     2181.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    12368
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1548
_exptl_absorpt_coefficient_mu    14.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  1.089
_exptl_absorpt_process_details   SORTAV

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9868
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9868
_reflns_number_gt                8883
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Microsoft Office 2000'

_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. 

 Anisotropic displacement parameter restraints were applied to phenyl rings
 C21-C26, C27-C32 and C33-C38 of the triphenylphosphine moiety. 

 Disordered lattice solvent could not be successfully modelled, therefore
 was removed from the refinement using PLATON SQUEEZE (details below).
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 95 23 ' '
_platon_squeeze_details          
;
;

_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)+(0.1362P)²+5.4859P] 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         9868
_refine_ls_number_parameters     546
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.066
_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
Ir3 Ir 0.75419(4) 0.33430(4) 0.683254(16) 0.01979(12) Uani 1 1 d . . .
Ir4 Ir 0.74069(4) 0.12269(3) 0.630467(16) 0.01897(12) Uani 1 1 d . . .
Ir5 Ir 0.51710(4) 0.40784(4) 0.750619(16) 0.01889(12) Uani 1 1 d . . .
W1 W 0.49128(4) 0.32113(4) 0.642282(16) 0.01812(12) Uani 1 1 d . . .
W2 W 0.64868(4) 0.12664(4) 0.749267(16) 0.01924(12) Uani 1 1 d . . .
P1 P 0.5297(3) 0.4528(3) 0.84596(11) 0.0231(5) Uani 1 1 d . . .
O111 O 0.4997(8) 0.6247(7) 0.6002(4) 0.0342(17) Uani 1 1 d . . .
O141 O 0.6594(8) 0.3653(8) 0.5250(3) 0.0309(16) Uani 1 1 d . . .
O241 O 0.5322(8) -0.0501(8) 0.6805(3) 0.0309(16) Uani 1 1 d . . .
O251 O 0.3348(7) 0.1958(7) 0.7880(3) 0.0277(15) Uani 1 1 d . . .
O331 O 0.8678(10) 0.5127(9) 0.5812(4) 0.046(2) Uani 1 1 d . . .
O332 O 1.0320(8) 0.2086(9) 0.7521(4) 0.0401(19) Uani 1 1 d . . .
O351 O 0.6888(9) 0.6073(9) 0.7233(4) 0.043(2) Uani 1 1 d . . .
O551 O 0.2345(11) 0.6163(11) 0.7239(6) 0.070(3) Uani 1 1 d . . .
C1 C 0.2453(11) 0.3633(12) 0.6516(5) 0.032(2) Uani 1 1 d . . .
H1 H 0.2016 0.3976 0.6841 0.039 Uiso 1 1 calc R . .
C2 C 0.3004(11) 0.2234(11) 0.6507(5) 0.029(2) Uani 1 1 d . . .
H2 H 0.2962 0.1499 0.6818 0.035 Uiso 1 1 calc R . .
C3 C 0.3647(10) 0.2148(12) 0.5927(5) 0.032(2) Uani 1 1 d . . .
H3 H 0.4118 0.1357 0.5797 0.038 Uiso 1 1 calc R . .
C4 C 0.3403(10) 0.3552(11) 0.5591(5) 0.028(2) Uani 1 1 d . . .
H4 H 0.3689 0.3822 0.5200 0.034 Uiso 1 1 calc R . .
C5 C 0.2673(11) 0.4426(12) 0.5951(5) 0.033(2) Uani 1 1 d . . .
H5 H 0.2379 0.5377 0.5838 0.039 Uiso 1 1 calc R . .
C6 C 0.6913(12) 0.0658(11) 0.8552(5) 0.031(2) Uani 1 1 d . . .
H6 H 0.6472 0.1262 0.8793 0.037 Uiso 1 1 calc R . .
C7 C 0.8238(12) 0.0554(12) 0.8294(5) 0.035(2) Uani 1 1 d . . .
H7 H 0.8833 0.1077 0.8339 0.042 Uiso 1 1 calc R . .
C8 C 0.8515(12) -0.0467(13) 0.7959(5) 0.039(3) Uani 1 1 d . . .
H8 H 0.9320 -0.0729 0.7740 0.047 Uiso 1 1 calc R . .
C9 C 0.7383(12) -0.1024(11) 0.8008(5) 0.031(2) Uani 1 1 d . . .
H9 H 0.7301 -0.1724 0.7832 0.038 Uiso 1 1 calc R . .
C10 C 0.6375(12) -0.0323(12) 0.8378(5) 0.035(2) Uani 1 1 d . . .
H10 H 0.5514 -0.0485 0.8485 0.041 Uiso 1 1 calc R . .
C11 C 0.7808(11) -0.0546(9) 0.5837(5) 0.025(2) Uani 1 1 d . . .
C12 C 0.8824(10) -0.0935(10) 0.6326(5) 0.0241(19) Uani 1 1 d . . .
C13 C 0.9659(10) -0.0011(10) 0.6250(4) 0.0232(19) Uani 1 1 d . . .
C14 C 0.9178(11) 0.0945(9) 0.5675(4) 0.025(2) Uani 1 1 d . . .
C15 C 0.8086(10) 0.0590(10) 0.5410(4) 0.025(2) Uani 1 1 d . . .
C16 C 0.6827(13) -0.1333(12) 0.5718(6) 0.039(3) Uani 1 1 d . . .
H16A H 0.6747 -0.1975 0.6083 0.059 Uiso 1 1 calc R . .
H16B H 0.7194 -0.1817 0.5406 0.059 Uiso 1 1 calc R . .
H16C H 0.5912 -0.0710 0.5589 0.059 Uiso 1 1 calc R . .
C17 C 0.9074(12) -0.2261(11) 0.6808(5) 0.032(2) Uani 1 1 d . . .
H17A H 0.9621 -0.2218 0.7144 0.048 Uiso 1 1 calc R . .
H17B H 0.9575 -0.3019 0.6637 0.048 Uiso 1 1 calc R . .
H17C H 0.8182 -0.2380 0.6947 0.048 Uiso 1 1 calc R . .
C18 C 1.0952(11) -0.0127(11) 0.6612(5) 0.031(2) Uani 1 1 d . . .
H18A H 1.1017 0.0771 0.6613 0.046 Uiso 1 1 calc R . .
H18B H 1.1774 -0.0622 0.6435 0.046 Uiso 1 1 calc R . .
H18C H 1.0892 -0.0606 0.7022 0.046 Uiso 1 1 calc R . .
C19 C 0.9854(13) 0.2014(11) 0.5357(6) 0.039(3) Uani 1 1 d . . .
H19A H 0.9133 0.2848 0.5194 0.058 Uiso 1 1 calc R . .
H19B H 1.0404 0.1698 0.5033 0.058 Uiso 1 1 calc R . .
H19C H 1.0456 0.2178 0.5640 0.058 Uiso 1 1 calc R . .
C20 C 0.7387(14) 0.1164(12) 0.4797(5) 0.038(3) Uani 1 1 d . . .
H20A H 0.6416 0.1647 0.4835 0.057 Uiso 1 1 calc R . .
H20B H 0.7435 0.0433 0.4596 0.057 Uiso 1 1 calc R . .
H20C H 0.7858 0.1782 0.4564 0.057 Uiso 1 1 calc R . .
C21 C 0.6960(11) 0.4660(12) 0.8723(5) 0.029(2) Uani 1 1 d U . .
C22 C 0.7020(14) 0.5464(14) 0.9135(6) 0.048(3) Uani 1 1 d U . .
H22 H 0.6186 0.5935 0.9287 0.057 Uiso 1 1 calc R . .
C23 C 0.8307(16) 0.5577(19) 0.9325(8) 0.066(5) Uani 1 1 d U . .
H23 H 0.8339 0.6108 0.9603 0.080 Uiso 1 1 calc R . .
C24 C 0.9553(16) 0.487(2) 0.9085(9) 0.079(6) Uani 1 1 d U . .
H24 H 1.0421 0.4959 0.9187 0.094 Uiso 1 1 calc R . .
C25 C 0.9478(14) 0.4033(19) 0.8697(8) 0.064(5) Uani 1 1 d U . .
H25 H 1.0309 0.3513 0.8563 0.077 Uiso 1 1 calc R . .
C26 C 0.8242(12) 0.3953(15) 0.8509(6) 0.042(3) Uani 1 1 d U . .
H26 H 0.8230 0.3419 0.8231 0.051 Uiso 1 1 calc R . .
C27 C 0.4785(11) 0.3374(10) 0.9089(4) 0.0259(17) Uani 1 1 d U . .
C28 C 0.5542(13) 0.2834(12) 0.9648(5) 0.035(2) Uani 1 1 d U . .
H28 H 0.6346 0.3081 0.9716 0.042 Uiso 1 1 calc R . .
C29 C 0.5082(16) 0.1924(13) 1.0102(5) 0.044(2) Uani 1 1 d U . .
H29 H 0.5609 0.1542 1.0465 0.053 Uiso 1 1 calc R . .
C30 C 0.3881(17) 0.1587(14) 1.0022(6) 0.050(3) Uani 1 1 d U . .
H30 H 0.3592 0.0988 1.0332 0.060 Uiso 1 1 calc R . .
C31 C 0.3077(15) 0.2135(13) 0.9478(6) 0.043(2) Uani 1 1 d U . .
H31 H 0.2242 0.1919 0.9431 0.052 Uiso 1 1 calc R . .
C32 C 0.3536(11) 0.3019(12) 0.8999(5) 0.032(2) Uani 1 1 d U . .
H32 H 0.3026 0.3361 0.8630 0.039 Uiso 1 1 calc R . .
C33 C 0.4096(11) 0.6199(11) 0.8504(5) 0.0268(17) Uani 1 1 d U . .
C34 C 0.3040(14) 0.6385(12) 0.8929(6) 0.043(3) Uani 1 1 d U . .
H34 H 0.2954 0.5627 0.9215 0.052 Uiso 1 1 calc R . .
C35 C 0.2117(14) 0.7662(14) 0.8940(7) 0.050(3) Uani 1 1 d U . .
H35 H 0.1424 0.7757 0.9226 0.060 Uiso 1 1 calc R . .
C36 C 0.2250(13) 0.8795(12) 0.8513(7) 0.046(3) Uani 1 1 d U . .
H36 H 0.1656 0.9662 0.8516 0.055 Uiso 1 1 calc R . .
C37 C 0.3248(13) 0.8626(12) 0.8095(6) 0.040(2) Uani 1 1 d U . .
H37 H 0.3322 0.9391 0.7810 0.048 Uiso 1 1 calc R . .
C38 C 0.4182(12) 0.7335(11) 0.8073(5) 0.033(2) Uani 1 1 d U . .
H38 H 0.4846 0.7250 0.7774 0.039 Uiso 1 1 calc R . .
C111 C 0.5030(11) 0.5145(10) 0.6195(5) 0.027(2) Uani 1 1 d . . .
C141 C 0.6322(10) 0.3081(10) 0.5759(4) 0.0233(19) Uani 1 1 d . . .
C241 C 0.5856(10) 0.0313(10) 0.6928(4) 0.025(2) Uani 1 1 d . . .
C251 C 0.4465(10) 0.2005(10) 0.7689(4) 0.024(2) Uani 1 1 d . . .
C331 C 0.8238(11) 0.4433(11) 0.6177(5) 0.029(2) Uani 1 1 d . . .
C332 C 0.9273(13) 0.2561(12) 0.7271(5) 0.033(2) Uani 1 1 d . . .
C351 C 0.6619(11) 0.5052(11) 0.7221(5) 0.027(2) Uani 1 1 d . . .
C551 C 0.3417(11) 0.5390(11) 0.7364(5) 0.033(2) 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
Ir3 C332 1.875(12) . ?
Ir3 C331 1.903(10) . ?
Ir3 C351 2.123(10) . ?
Ir3 Ir4 2.7683(8) . ?
Ir3 Ir5 2.7731(10) . ?
Ir3 W2 2.7968(10) . ?
Ir3 W1 2.8330(8) . ?
Ir4 C141 2.065(9) . ?
Ir4 C14 2.220(10) . ?
Ir4 C13 2.248(9) . ?
Ir4 C11 2.262(10) . ?
Ir4 C12 2.284(9) . ?
Ir4 C15 2.290(10) . ?
Ir4 C241 2.319(10) . ?
Ir4 W1 2.7813(11) . ?
Ir4 W2 2.8154(8) . ?
Ir5 C551 1.862(11) . ?
Ir5 C351 2.000(10) . ?
Ir5 P1 2.316(3) . ?
Ir5 C251 2.411(10) . ?
Ir5 W1 2.8305(8) . ?
Ir5 W2 2.8606(10) . ?
W1 C111 2.010(10) . ?
W1 C141 2.019(10) . ?
W1 C4 2.332(10) . ?
W1 C3 2.339(11) . ?
W1 C1 2.357(10) . ?
W1 C5 2.362(10) . ?
W1 C2 2.375(10) . ?
W1 W2 2.9399(13) . ?
W2 C241 1.992(9) . ?
W2 C251 2.002(10) . ?
W2 C10 2.327(10) . ?
W2 C9 2.344(10) . ?
W2 C6 2.355(10) . ?
W2 C8 2.370(11) . ?
W2 C7 2.382(10) . ?
P1 C21 1.815(11) . ?
P1 C27 1.816(11) . ?
P1 C33 1.832(11) . ?
O111 C111 1.130(12) . ?
O141 C141 1.235(12) . ?
O241 C241 1.204(12) . ?
O251 C251 1.185(12) . ?
O331 C331 1.138(13) . ?
O332 C332 1.120(14) . ?
O351 C351 1.177(13) . ?
O551 C551 1.133(14) . ?
C1 C5 1.411(16) . ?
C1 C2 1.411(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.450(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.453(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(17) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.405(16) . ?
C6 C10 1.411(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(18) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.426(17) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.422(15) . ?
C11 C15 1.446(13) . ?
C11 C16 1.504(14) . ?
C12 C13 1.421(14) . ?
C12 C17 1.526(14) . ?
C13 C14 1.450(13) . ?
C13 C18 1.498(14) . ?
C14 C15 1.423(15) . ?
C14 C19 1.504(14) . ?
C15 C20 1.485(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.397(16) . ?
C21 C26 1.405(16) . ?
C22 C23 1.398(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.41(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.334(17) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.403(15) . ?
C27 C32 1.419(15) . ?
C28 C29 1.399(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.36(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.40(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.418(16) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.383(15) . ?
C33 C34 1.400(16) . ?
C34 C35 1.390(18) . ?
C34 H34 0.9300 . ?
C35 C36 1.39(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.350(18) . ?
C36 H36 0.9300 . ?
C37 C38 1.411(16) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C332 Ir3 C331 95.8(5) . . ?
C332 Ir3 C351 101.9(5) . . ?
C331 Ir3 C351 92.1(4) . . ?
C332 Ir3 Ir4 100.8(4) . . ?
C331 Ir3 Ir4 100.1(3) . . ?
C351 Ir3 Ir4 152.9(3) . . ?
C332 Ir3 Ir5 116.4(3) . . ?
C331 Ir3 Ir5 129.4(3) . . ?
C351 Ir3 Ir5 45.9(3) . . ?
Ir4 Ir3 Ir5 109.90(3) . . ?
C332 Ir3 W2 90.5(3) . . ?
C331 Ir3 W2 160.7(3) . . ?
C351 Ir3 W2 104.4(3) . . ?
Ir4 Ir3 W2 60.78(2) . . ?
Ir5 Ir3 W2 61.80(3) . . ?
C332 Ir3 W1 152.0(4) . . ?
C331 Ir3 W1 106.7(3) . . ?
C351 Ir3 W1 93.9(3) . . ?
Ir4 Ir3 W1 59.53(3) . . ?
Ir5 Ir3 W1 60.64(2) . . ?
W2 Ir3 W1 62.96(3) . . ?
C141 Ir4 C14 92.2(4) . . ?
C141 Ir4 C13 128.4(4) . . ?
C14 Ir4 C13 37.9(3) . . ?
C141 Ir4 C11 113.4(4) . . ?
C14 Ir4 C11 62.0(4) . . ?
C13 Ir4 C11 62.2(4) . . ?
C141 Ir4 C12 145.6(4) . . ?
C14 Ir4 C12 61.1(3) . . ?
C13 Ir4 C12 36.5(4) . . ?
C11 Ir4 C12 36.5(4) . . ?
C141 Ir4 C15 84.9(4) . . ?
C14 Ir4 C15 36.7(4) . . ?
C13 Ir4 C15 62.2(3) . . ?
C11 Ir4 C15 37.0(3) . . ?
C12 Ir4 C15 60.6(3) . . ?
C141 Ir4 C241 109.9(4) . . ?
C14 Ir4 C241 149.2(4) . . ?
C13 Ir4 C241 120.9(3) . . ?
C11 Ir4 C241 89.0(3) . . ?
C12 Ir4 C241 89.7(4) . . ?
C15 Ir4 C241 121.9(4) . . ?
C141 Ir4 Ir3 70.2(3) . . ?
C14 Ir4 Ir3 106.3(3) . . ?
C13 Ir4 Ir3 105.6(3) . . ?
C11 Ir4 Ir3 167.3(3) . . ?
C12 Ir4 Ir3 135.0(3) . . ?
C15 Ir4 Ir3 135.6(3) . . ?
C241 Ir4 Ir3 101.3(2) . . ?
C141 Ir4 W1 46.4(3) . . ?
C14 Ir4 W1 138.4(2) . . ?
C13 Ir4 W1 166.6(3) . . ?
C11 Ir4 W1 130.4(3) . . ?
C12 Ir4 W1 156.1(3) . . ?
C15 Ir4 W1 123.6(2) . . ?
C241 Ir4 W1 68.0(3) . . ?
Ir3 Ir4 W1 61.39(2) . . ?
C141 Ir4 W2 106.9(3) . . ?
C14 Ir4 W2 148.8(3) . . ?
C13 Ir4 W2 114.7(2) . . ?
C11 Ir4 W2 126.9(2) . . ?
C12 Ir4 W2 106.8(3) . . ?
C15 Ir4 W2 163.9(3) . . ?
C241 Ir4 W2 44.3(2) . . ?
Ir3 Ir4 W2 60.11(3) . . ?
W1 Ir4 W2 63.37(3) . . ?
C551 Ir5 C351 106.7(5) . . ?
C551 Ir5 P1 89.2(4) . . ?
C351 Ir5 P1 90.1(3) . . ?
C551 Ir5 C251 100.6(4) . . ?
C351 Ir5 C251 149.1(4) . . ?
P1 Ir5 C251 104.6(2) . . ?
C551 Ir5 Ir3 135.5(4) . . ?
C351 Ir5 Ir3 49.6(3) . . ?
P1 Ir5 Ir3 122.43(7) . . ?
C251 Ir5 Ir3 100.3(2) . . ?
C551 Ir5 W1 92.4(3) . . ?
C351 Ir5 W1 96.8(3) . . ?
P1 Ir5 W1 172.24(7) . . ?
C251 Ir5 W1 67.7(2) . . ?
Ir3 Ir5 W1 60.73(2) . . ?
C551 Ir5 W2 140.7(3) . . ?
C351 Ir5 W2 105.7(3) . . ?
P1 Ir5 W2 112.40(7) . . ?
C251 Ir5 W2 43.6(2) . . ?
Ir3 Ir5 W2 59.51(3) . . ?
W1 Ir5 W2 62.20(3) . . ?
C111 W1 C141 78.8(4) . . ?
C111 W1 C4 92.3(4) . . ?
C141 W1 C4 80.0(4) . . ?
C111 W1 C3 128.6(4) . . ?
C141 W1 C3 88.8(4) . . ?
C4 W1 C3 36.2(4) . . ?
C111 W1 C1 99.9(4) . . ?
C141 W1 C1 138.0(4) . . ?
C4 W1 C1 58.0(4) . . ?
C3 W1 C1 58.9(4) . . ?
C111 W1 C5 77.4(4) . . ?
C141 W1 C5 107.1(4) . . ?
C4 W1 C5 34.4(4) . . ?
C3 W1 C5 58.9(4) . . ?
C1 W1 C5 34.8(4) . . ?
C111 W1 C2 133.4(4) . . ?
C141 W1 C2 124.2(4) . . ?
C4 W1 C2 58.9(4) . . ?
C3 W1 C2 35.8(4) . . ?
C1 W1 C2 34.7(4) . . ?
C5 W1 C2 58.0(4) . . ?
C111 W1 Ir4 114.6(3) . . ?
C141 W1 Ir4 47.8(3) . . ?
C4 W1 Ir4 108.6(3) . . ?
C3 W1 Ir4 90.2(3) . . ?
C1 W1 Ir4 144.0(3) . . ?
C5 W1 Ir4 143.0(3) . . ?
C2 W1 Ir4 109.3(3) . . ?
C111 W1 Ir5 72.0(3) . . ?
C141 W1 Ir5 126.2(3) . . ?
C4 W1 Ir5 143.5(3) . . ?
C3 W1 Ir5 144.3(3) . . ?
C1 W1 Ir5 91.6(3) . . ?
C5 W1 Ir5 109.1(3) . . ?
C2 W1 Ir5 108.5(3) . . ?
Ir4 W1 Ir5 107.87(3) . . ?
C111 W1 Ir3 69.7(3) . . ?
C141 W1 Ir3 69.2(3) . . ?
C4 W1 Ir3 146.6(3) . . ?
C3 W1 Ir3 149.1(3) . . ?
C1 W1 Ir3 150.1(3) . . ?
C5 W1 Ir3 147.1(3) . . ?
C2 W1 Ir3 152.0(3) . . ?
Ir4 W1 Ir3 59.08(2) . . ?
Ir5 W1 Ir3 58.64(3) . . ?
C111 W1 W2 121.2(3) . . ?
C141 W1 W2 103.9(3) . . ?
C4 W1 W2 146.5(3) . . ?
C3 W1 W2 110.2(3) . . ?
C1 W1 W2 111.8(3) . . ?
C5 W1 W2 146.6(3) . . ?
C2 W1 W2 94.1(3) . . ?
Ir4 W1 W2 58.88(3) . . ?
Ir5 W1 W2 59.40(2) . . ?
Ir3 W1 W2 57.92(3) . . ?
C241 W2 C251 88.6(4) . . ?
C241 W2 C10 96.2(4) . . ?
C251 W2 C10 79.9(4) . . ?
C241 W2 C9 79.1(4) . . ?
C251 W2 C9 110.3(4) . . ?
C10 W2 C9 35.6(4) . . ?
C241 W2 C6 131.2(4) . . ?
C251 W2 C6 85.1(4) . . ?
C10 W2 C6 35.1(4) . . ?
C9 W2 C6 58.5(4) . . ?
C241 W2 C8 100.4(4) . . ?
C251 W2 C8 137.4(4) . . ?
C10 W2 C8 57.9(4) . . ?
C9 W2 C8 34.4(4) . . ?
C6 W2 C8 57.7(4) . . ?
C241 W2 C7 133.9(4) . . ?
C251 W2 C7 118.4(4) . . ?
C10 W2 C7 57.6(4) . . ?
C9 W2 C7 57.4(4) . . ?
C6 W2 C7 34.5(4) . . ?
C8 W2 C7 34.3(4) . . ?
C241 W2 Ir3 109.8(3) . . ?
C251 W2 Ir3 111.3(3) . . ?
C10 W2 Ir3 151.5(3) . . ?
C9 W2 Ir3 137.6(3) . . ?
C6 W2 Ir3 117.5(3) . . ?
C8 W2 Ir3 104.6(3) . . ?
C7 W2 Ir3 94.9(3) . . ?
C241 W2 Ir4 54.5(3) . . ?
C251 W2 Ir4 123.6(3) . . ?
C10 W2 Ir4 137.3(3) . . ?
C9 W2 Ir4 103.1(3) . . ?
C6 W2 Ir4 151.1(3) . . ?
C8 W2 Ir4 94.2(3) . . ?
C7 W2 Ir4 117.8(3) . . ?
Ir3 W2 Ir4 59.11(3) . . ?
C241 W2 Ir5 122.9(3) . . ?
C251 W2 Ir5 56.2(3) . . ?
C10 W2 Ir5 116.3(3) . . ?
C9 W2 Ir5 150.3(3) . . ?
C6 W2 Ir5 92.6(3) . . ?
C8 W2 Ir5 136.5(3) . . ?
C7 W2 Ir5 103.2(3) . . ?
Ir3 W2 Ir5 58.69(2) . . ?
Ir4 W2 Ir5 106.11(4) . . ?
C241 W2 W1 68.3(3) . . ?
C251 W2 W1 70.1(3) . . ?
C10 W2 W1 146.1(3) . . ?
C9 W2 W1 147.4(3) . . ?
C6 W2 W1 149.0(3) . . ?
C8 W2 W1 151.6(3) . . ?
C7 W2 W1 153.0(3) . . ?
Ir3 W2 W1 59.12(2) . . ?
Ir4 W2 W1 57.75(3) . . ?
Ir5 W2 W1 58.40(3) . . ?
C21 P1 C27 104.0(5) . . ?
C21 P1 C33 101.5(5) . . ?
C27 P1 C33 102.8(5) . . ?
C21 P1 Ir5 118.4(4) . . ?
C27 P1 Ir5 116.5(4) . . ?
C33 P1 Ir5 111.5(3) . . ?
C5 C1 C2 109.0(10) . . ?
C5 C1 W1 72.8(6) . . ?
C2 C1 W1 73.4(6) . . ?
C5 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
W1 C1 H1 120.0 . . ?
C1 C2 C3 107.7(10) . . ?
C1 C2 W1 71.9(6) . . ?
C3 C2 W1 70.7(6) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
W1 C2 H2 122.9 . . ?
C2 C3 C4 105.8(10) . . ?
C2 C3 W1 73.5(6) . . ?
C4 C3 W1 71.6(6) . . ?
C2 C3 H3 127.1 . . ?
C4 C3 H3 127.1 . . ?
W1 C3 H3 119.8 . . ?
C5 C4 C3 108.8(10) . . ?
C5 C4 W1 74.0(6) . . ?
C3 C4 W1 72.2(5) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
W1 C4 H4 120.0 . . ?
C4 C5 C1 108.7(10) . . ?
C4 C5 W1 71.6(6) . . ?
C1 C5 W1 72.4(6) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
W1 C5 H5 122.0 . . ?
C7 C6 C10 107.3(10) . . ?
C7 C6 W2 73.8(6) . . ?
C10 C6 W2 71.3(6) . . ?
C7 C6 H6 126.3 . . ?
C10 C6 H6 126.3 . . ?
W2 C6 H6 120.3 . . ?
C8 C7 C6 108.7(11) . . ?
C8 C7 W2 72.4(6) . . ?
C6 C7 W2 71.7(6) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
W2 C7 H7 121.9 . . ?
C9 C8 C7 108.5(11) . . ?
C9 C8 W2 71.8(6) . . ?
C7 C8 W2 73.3(6) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
W2 C8 H8 120.9 . . ?
C8 C9 C10 107.5(11) . . ?
C8 C9 W2 73.8(6) . . ?
C10 C9 W2 71.5(6) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
W2 C9 H9 120.2 . . ?
C6 C10 C9 107.9(10) . . ?
C6 C10 W2 73.6(6) . . ?
C9 C10 W2 72.9(6) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
W2 C10 H10 119.4 . . ?
C12 C11 C15 107.3(9) . . ?
C12 C11 C16 126.5(9) . . ?
C15 C11 C16 125.1(10) . . ?
C12 C11 Ir4 72.6(6) . . ?
C15 C11 Ir4 72.5(6) . . ?
C16 C11 Ir4 129.6(7) . . ?
C13 C12 C11 110.1(9) . . ?
C13 C12 C17 126.1(9) . . ?
C11 C12 C17 123.4(10) . . ?
C13 C12 Ir4 70.4(5) . . ?
C11 C12 Ir4 70.9(5) . . ?
C17 C12 Ir4 131.4(7) . . ?
C12 C13 C14 105.8(9) . . ?
C12 C13 C18 128.0(9) . . ?
C14 C13 C18 125.2(9) . . ?
C12 C13 Ir4 73.1(5) . . ?
C14 C13 Ir4 70.0(5) . . ?
C18 C13 Ir4 130.1(7) . . ?
C15 C14 C13 109.3(8) . . ?
C15 C14 C19 124.0(9) . . ?
C13 C14 C19 126.0(10) . . ?
C15 C14 Ir4 74.3(6) . . ?
C13 C14 Ir4 72.1(5) . . ?
C19 C14 Ir4 126.9(7) . . ?
C14 C15 C11 107.2(8) . . ?
C14 C15 C20 128.9(10) . . ?
C11 C15 C20 123.8(10) . . ?
C14 C15 Ir4 69.0(6) . . ?
C11 C15 Ir4 70.5(5) . . ?
C20 C15 Ir4 128.8(7) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.6(10) . . ?
C22 C21 P1 122.1(9) . . ?
C26 C21 P1 120.3(8) . . ?
C21 C22 C23 121.4(13) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 118.3(13) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 119.5(13) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 121.7(14) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C21 121.4(12) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C28 C27 C32 119.4(10) . . ?
C28 C27 P1 124.0(9) . . ?
C32 C27 P1 116.7(8) . . ?
C29 C28 C27 119.8(12) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 121.3(12) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 120.5(12) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.9(12) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 119.0(10) . . ?
C31 C32 H32 120.5 . . ?
C27 C32 H32 120.5 . . ?
C38 C33 C34 117.8(10) . . ?
C38 C33 P1 118.3(8) . . ?
C34 C33 P1 123.7(8) . . ?
C35 C34 C33 122.4(12) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C36 C35 C34 118.7(12) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 C35 119.5(11) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 122.5(12) . . ?
C36 C37 H37 118.7 . . ?
C38 C37 H37 118.7 . . ?
C33 C38 C37 119.0(11) . . ?
C33 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
O111 C111 W1 171.2(9) . . ?
O141 C141 W1 144.5(7) . . ?
O141 C141 Ir4 129.7(7) . . ?
W1 C141 Ir4 85.8(4) . . ?
O241 C241 W2 154.0(8) . . ?
O241 C241 Ir4 123.4(7) . . ?
W2 C241 Ir4 81.2(3) . . ?
O251 C251 W2 156.6(8) . . ?
O251 C251 Ir5 122.1(7) . . ?
W2 C251 Ir5 80.2(3) . . ?
O331 C331 Ir3 175.4(10) . . ?
O332 C332 Ir3 178.5(11) . . ?
O351 C351 Ir5 140.6(8) . . ?
O351 C351 Ir3 134.9(8) . . ?
Ir5 C351 Ir3 84.5(4) . . ?
O551 C551 Ir5 175.0(11) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         5.652
_refine_diff_density_min         -6.337
_refine_diff_density_rms         0.565
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2c
_database_code_depnum_ccdc_archive 'CCDC 1018836'
_audit_update_record             
;
2014-08-11 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H38 Ir3 Mo2 O8 P'
_chemical_formula_sum            'C45 H38 Ir3 Mo2 O8 P'
_chemical_formula_weight         1506.20

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   17.343(4)
_cell_length_b                   13.899(3)
_cell_length_c                   17.040(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.84(3)
_cell_angle_gamma                90.00
_cell_volume                     4069.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    14332
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      28.66

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2808
_exptl_absorpt_coefficient_mu    10.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  1.131

_exptl_absorpt_process_details   SORTAV

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            86619
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         28.66
_reflns_number_total             10405
_reflns_number_gt                8898
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Microsoft Office 2000'

_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)+(0.0671P)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         10405
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Ir3 Ir 0.166791(12) 0.515121(14) 0.212379(12) 0.01612(6) Uani 1 1 d . . .
Ir4 Ir 0.164101(12) 0.321417(15) 0.174975(12) 0.01801(7) Uani 1 1 d . . .
Ir5 Ir 0.308275(12) 0.592446(14) 0.199549(11) 0.01521(6) Uani 1 1 d . . .
Mo1 Mo 0.29950(3) 0.40121(3) 0.26146(3) 0.01705(10) Uani 1 1 d . . .
Mo2 Mo 0.24886(3) 0.44488(3) 0.09255(2) 0.01635(10) Uani 1 1 d . . .
P1 P 0.30985(8) 0.73829(10) 0.13411(8) 0.0167(3) Uani 1 1 d . . .
O111 O 0.2587(3) 0.5211(3) 0.4042(2) 0.0346(11) Uani 1 1 d . . .
O141 O 0.1829(3) 0.2917(3) 0.3489(2) 0.0338(11) Uani 1 1 d . . .
O241 O 0.3041(3) 0.2332(3) 0.1036(3) 0.0336(10) Uani 1 1 d . . .
O251 O 0.4286(2) 0.4595(3) 0.1133(3) 0.0319(10) Uani 1 1 d . . .
O331 O 0.0548(3) 0.5000(4) 0.3343(3) 0.0453(13) Uani 1 1 d . . .
O332 O 0.0492(3) 0.5961(3) 0.0827(3) 0.0367(11) Uani 1 1 d . . .
O351 O 0.2089(3) 0.7076(3) 0.2976(2) 0.0295(10) Uani 1 1 d . . .
O551 O 0.4706(2) 0.6249(3) 0.2812(3) 0.0312(10) Uani 1 1 d . . .
C1 C 0.3623(4) 0.2573(4) 0.2941(4) 0.0383(17) Uani 1 1 d . . .
H1 H 0.3357 0.2001 0.2811 0.046 Uiso 1 1 calc R . .
C2 C 0.4096(4) 0.3039(5) 0.2480(4) 0.0359(16) Uani 1 1 d . . .
H2 H 0.4213 0.2826 0.1992 0.043 Uiso 1 1 calc R . .
C3 C 0.4377(4) 0.3890(5) 0.2864(4) 0.0318(14) Uani 1 1 d . . .
H3 H 0.4695 0.4349 0.2673 0.038 Uiso 1 1 calc R . .
C4 C 0.4082(4) 0.3910(5) 0.3594(4) 0.0330(15) Uani 1 1 d . . .
H4 H 0.4186 0.4384 0.3979 0.040 Uiso 1 1 calc R . .
C5 C 0.3607(4) 0.3107(5) 0.3648(4) 0.0363(16) Uani 1 1 d . . .
H5 H 0.3335 0.2954 0.4065 0.044 Uiso 1 1 calc R . .
C6 C 0.2782(4) 0.4313(5) -0.0359(3) 0.0342(15) Uani 1 1 d . . .
H6 H 0.3243 0.4015 -0.0446 0.041 Uiso 1 1 calc R . .
C7 C 0.2058(4) 0.3857(5) -0.0333(3) 0.0303(14) Uani 1 1 d . . .
H7 H 0.1958 0.3202 -0.0399 0.036 Uiso 1 1 calc R . .
C8 C 0.1519(4) 0.4558(4) -0.0191(3) 0.0256(12) Uani 1 1 d . . .
H8 H 0.0996 0.4452 -0.0150 0.031 Uiso 1 1 calc R . .
C9 C 0.1898(3) 0.5444(4) -0.0122(3) 0.0241(12) Uani 1 1 d . . .
H9 H 0.1672 0.6030 -0.0021 0.029 Uiso 1 1 calc R . .
C10 C 0.2679(4) 0.5304(5) -0.0229(3) 0.0309(14) Uani 1 1 d . . .
H10 H 0.3059 0.5779 -0.0217 0.037 Uiso 1 1 calc R . .
C11 C 0.1218(4) 0.1897(4) 0.1026(4) 0.0296(14) Uani 1 1 d . . .
C12 C 0.1126(3) 0.1719(4) 0.1834(4) 0.0267(13) Uani 1 1 d . . .
C13 C 0.0585(3) 0.2404(4) 0.2078(4) 0.0268(13) Uani 1 1 d . . .
C14 C 0.0357(4) 0.3026(4) 0.1408(4) 0.0310(14) Uani 1 1 d . . .
C15 C 0.0744(4) 0.2699(4) 0.0780(4) 0.0326(15) Uani 1 1 d . . .
H15 H 0.0693 0.2971 0.0277 0.039 Uiso 1 1 calc R . .
C16 C 0.1629(5) 0.1239(6) 0.0516(4) 0.0462(19) Uani 1 1 d . . .
H16A H 0.2100 0.1005 0.0817 0.069 Uiso 1 1 calc R . .
H16B H 0.1754 0.1587 0.0063 0.069 Uiso 1 1 calc R . .
H16C H 0.1297 0.0706 0.0343 0.069 Uiso 1 1 calc R . .
C17 C 0.1489(4) 0.0896(4) 0.2339(4) 0.0393(16) Uani 1 1 d . . .
H17A H 0.1605 0.1105 0.2880 0.059 Uiso 1 1 calc R . .
H17B H 0.1961 0.0697 0.2149 0.059 Uiso 1 1 calc R . .
H17C H 0.1132 0.0366 0.2309 0.059 Uiso 1 1 calc R . .
C18 C 0.0224(4) 0.2406(6) 0.2812(4) 0.0449(18) Uani 1 1 d . . .
H18A H 0.0512 0.1989 0.3195 0.067 Uiso 1 1 calc R . .
H18B H -0.0303 0.2182 0.2699 0.067 Uiso 1 1 calc R . .
H18C H 0.0228 0.3048 0.3021 0.067 Uiso 1 1 calc R . .
C19 C -0.0277(4) 0.3762(5) 0.1372(6) 0.054(2) Uani 1 1 d . . .
H19A H -0.0203 0.4147 0.1844 0.080 Uiso 1 1 calc R . .
H19B H -0.0772 0.3444 0.1331 0.080 Uiso 1 1 calc R . .
H19C H -0.0262 0.4167 0.0918 0.080 Uiso 1 1 calc R . .
C20 C 0.3380(3) 0.8422(4) 0.2002(3) 0.0189(11) Uani 1 1 d . . .
C21 C 0.3370(4) 0.9347(4) 0.1674(4) 0.0281(13) Uani 1 1 d . . .
H21 H 0.3188 0.9438 0.1140 0.034 Uiso 1 1 calc R . .
C22 C 0.3628(4) 1.0116(4) 0.2140(4) 0.0308(14) Uani 1 1 d . . .
H22 H 0.3624 1.0729 0.1920 0.037 Uiso 1 1 calc R . .
C23 C 0.3893(4) 0.9988(4) 0.2929(4) 0.0305(14) Uani 1 1 d . . .
H23 H 0.4075 1.0512 0.3240 0.037 Uiso 1 1 calc R . .
C24 C 0.3889(4) 0.9096(4) 0.3260(3) 0.0251(13) Uani 1 1 d . . .
H24 H 0.4062 0.9019 0.3797 0.030 Uiso 1 1 calc R . .
C25 C 0.3631(3) 0.8305(4) 0.2807(3) 0.0227(12) Uani 1 1 d . . .
H25 H 0.3625 0.7700 0.3038 0.027 Uiso 1 1 calc R . .
C26 C 0.2181(3) 0.7845(4) 0.0805(3) 0.0209(11) Uani 1 1 d . . .
C27 C 0.2001(3) 0.7830(4) -0.0023(3) 0.0245(12) Uani 1 1 d . . .
H27 H 0.2347 0.7554 -0.0330 0.029 Uiso 1 1 calc R . .
C28 C 0.1308(4) 0.8226(4) -0.0385(4) 0.0322(15) Uani 1 1 d . . .
H28 H 0.1193 0.8219 -0.0934 0.039 Uiso 1 1 calc R . .
C29 C 0.0793(3) 0.8625(4) 0.0060(4) 0.0327(15) Uani 1 1 d . . .
H29 H 0.0334 0.8898 -0.0188 0.039 Uiso 1 1 calc R . .
C30 C 0.0950(4) 0.8625(5) 0.0874(4) 0.0330(14) Uani 1 1 d . . .
H30 H 0.0590 0.8883 0.1173 0.040 Uiso 1 1 calc R . .
C31 C 0.1644(3) 0.8242(4) 0.1251(4) 0.0267(13) Uani 1 1 d . . .
H31 H 0.1750 0.8251 0.1801 0.032 Uiso 1 1 calc R . .
C32 C 0.3807(3) 0.7487(4) 0.0641(3) 0.0208(11) Uani 1 1 d . . .
C33 C 0.4415(3) 0.6823(4) 0.0688(4) 0.0261(13) Uani 1 1 d . . .
H33 H 0.4439 0.6323 0.1053 0.031 Uiso 1 1 calc R . .
C34 C 0.4988(4) 0.6906(5) 0.0191(4) 0.0362(16) Uani 1 1 d . . .
H34 H 0.5384 0.6450 0.0217 0.043 Uiso 1 1 calc R . .
C35 C 0.4972(4) 0.7650(6) -0.0332(4) 0.0420(18) Uani 1 1 d . . .
H35 H 0.5362 0.7709 -0.0653 0.050 Uiso 1 1 calc R . .
C36 C 0.4378(4) 0.8313(5) -0.0385(4) 0.0388(17) Uani 1 1 d . . .
H36 H 0.4367 0.8820 -0.0743 0.047 Uiso 1 1 calc R . .
C37 C 0.3801(4) 0.8227(5) 0.0092(4) 0.0322(14) Uani 1 1 d . . .
H37 H 0.3399 0.8675 0.0046 0.039 Uiso 1 1 calc R . .
C111 C 0.2678(4) 0.4852(4) 0.3444(4) 0.0247(13) Uani 1 1 d . . .
C141 C 0.2061(3) 0.3253(4) 0.2931(3) 0.0221(12) Uani 1 1 d . . .
C241 C 0.2738(3) 0.3065(4) 0.1137(3) 0.0216(12) Uani 1 1 d . . .
C251 C 0.3625(4) 0.4663(4) 0.1198(3) 0.0241(12) Uani 1 1 d . . .
C331 C 0.0983(4) 0.5060(4) 0.2911(4) 0.0272(13) Uani 1 1 d . . .
C332 C 0.0953(3) 0.5651(4) 0.1309(3) 0.0229(12) Uani 1 1 d . . .
C351 C 0.2260(3) 0.6451(4) 0.2582(3) 0.0212(11) Uani 1 1 d . . .
C551 C 0.4082(3) 0.6153(4) 0.2509(3) 0.0205(11) 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
Ir3 C332 1.865(6) . ?
Ir3 C331 1.913(6) . ?
Ir3 C351 2.171(6) . ?
Ir3 Ir5 2.7148(6) . ?
Ir3 Ir4 2.7656(6) . ?
Ir3 Mo2 2.8180(8) . ?
Ir3 Mo1 2.8246(7) . ?
Ir4 C141 2.046(5) . ?
Ir4 C15 2.228(6) . ?
Ir4 C14 2.239(6) . ?
Ir4 C11 2.273(6) . ?
Ir4 C12 2.275(6) . ?
Ir4 C13 2.284(6) . ?
Ir4 C241 2.301(6) . ?
Ir4 Mo2 2.7644(7) . ?
Ir4 Mo1 2.8235(9) . ?
Ir5 C551 1.859(6) . ?
Ir5 C351 1.990(6) . ?
Ir5 P1 2.3155(14) . ?
Ir5 C251 2.481(6) . ?
Ir5 Mo2 2.8425(7) . ?
Ir5 Mo1 2.8713(7) . ?
Mo1 C111 1.969(6) . ?
Mo1 C141 2.064(6) . ?
Mo1 C5 2.302(6) . ?
Mo1 C1 2.309(6) . ?
Mo1 C4 2.345(6) . ?
Mo1 C2 2.377(6) . ?
Mo1 C3 2.382(6) . ?
Mo1 Mo2 2.9553(9) . ?
Mo2 C251 1.985(6) . ?
Mo2 C241 1.994(5) . ?
Mo2 C6 2.322(6) . ?
Mo2 C7 2.323(6) . ?
Mo2 C10 2.360(6) . ?
Mo2 C8 2.366(6) . ?
Mo2 C9 2.377(6) . ?
P1 C32 1.832(6) . ?
P1 C26 1.839(6) . ?
P1 C20 1.855(6) . ?
O111 C111 1.164(7) . ?
O141 C141 1.179(7) . ?
O241 C241 1.170(6) . ?
O251 C251 1.171(7) . ?
O331 C331 1.128(7) . ?
O332 C332 1.148(7) . ?
O351 C351 1.160(7) . ?
O551 C551 1.142(7) . ?
C1 C2 1.374(10) . ?
C1 C5 1.418(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.406(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.408(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.411(9) . ?
C6 C7 1.414(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.413(9) . ?
C11 C12 1.430(9) . ?
C11 C16 1.507(9) . ?
C12 C13 1.438(8) . ?
C12 C17 1.515(9) . ?
C13 C14 1.444(9) . ?
C13 C18 1.473(9) . ?
C14 C15 1.413(9) . ?
C14 C19 1.496(9) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.390(8) . ?
C20 C21 1.401(8) . ?
C21 C22 1.371(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.394(8) . ?
C26 C27 1.402(8) . ?
C27 C28 1.388(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.389(8) . ?
C32 C33 1.396(8) . ?
C33 C34 1.395(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.363(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C332 Ir3 C331 97.7(3) . . ?
C332 Ir3 C351 101.0(2) . . ?
C331 Ir3 C351 96.4(2) . . ?
C332 Ir3 Ir5 107.99(18) . . ?
C331 Ir3 Ir5 137.47(18) . . ?
C351 Ir3 Ir5 46.43(15) . . ?
C332 Ir3 Ir4 101.69(17) . . ?
C331 Ir3 Ir4 96.00(18) . . ?
C351 Ir3 Ir4 152.33(15) . . ?
Ir5 Ir3 Ir4 110.722(13) . . ?
C332 Ir3 Mo2 86.55(17) . . ?
C331 Ir3 Mo2 155.27(18) . . ?
C351 Ir3 Mo2 106.73(15) . . ?
Ir5 Ir3 Mo2 61.80(2) . . ?
Ir4 Ir3 Mo2 59.342(12) . . ?
C332 Ir3 Mo1 149.47(17) . . ?
C331 Ir3 Mo1 108.29(19) . . ?
C351 Ir3 Mo1 91.93(15) . . ?
Ir5 Ir3 Mo1 62.405(18) . . ?
Ir4 Ir3 Mo1 60.662(17) . . ?
Mo2 Ir3 Mo1 63.17(2) . . ?
C141 Ir4 C15 149.0(2) . . ?
C141 Ir4 C14 117.9(2) . . ?
C15 Ir4 C14 36.9(2) . . ?
C141 Ir4 C11 126.9(2) . . ?
C15 Ir4 C11 36.6(2) . . ?
C14 Ir4 C11 61.9(2) . . ?
C141 Ir4 C12 93.0(2) . . ?
C15 Ir4 C12 60.8(2) . . ?
C14 Ir4 C12 61.6(2) . . ?
C11 Ir4 C12 36.7(2) . . ?
C141 Ir4 C13 87.8(2) . . ?
C15 Ir4 C13 61.4(2) . . ?
C14 Ir4 C13 37.2(2) . . ?
C11 Ir4 C13 61.7(2) . . ?
C12 Ir4 C13 36.8(2) . . ?
C141 Ir4 C241 104.0(2) . . ?
C15 Ir4 C241 99.9(2) . . ?
C14 Ir4 C241 136.6(2) . . ?
C11 Ir4 C241 84.7(2) . . ?
C12 Ir4 C241 107.6(2) . . ?
C13 Ir4 C241 143.8(2) . . ?
C141 Ir4 Mo2 109.90(16) . . ?
C15 Ir4 Mo2 100.89(17) . . ?
C14 Ir4 Mo2 121.27(17) . . ?
C11 Ir4 Mo2 112.27(16) . . ?
C12 Ir4 Mo2 147.16(16) . . ?
C13 Ir4 Mo2 158.50(15) . . ?
C241 Ir4 Mo2 45.21(13) . . ?
C141 Ir4 Ir3 75.80(15) . . ?
C15 Ir4 Ir3 118.17(17) . . ?
C14 Ir4 Ir3 99.11(16) . . ?
C11 Ir4 Ir3 154.59(17) . . ?
C12 Ir4 Ir3 150.37(16) . . ?
C13 Ir4 Ir3 114.34(15) . . ?
C241 Ir4 Ir3 101.73(13) . . ?
Mo2 Ir4 Ir3 61.273(17) . . ?
C141 Ir4 Mo1 46.89(16) . . ?
C15 Ir4 Mo1 163.84(17) . . ?
C14 Ir4 Mo1 155.30(17) . . ?
C11 Ir4 Mo1 141.62(17) . . ?
C12 Ir4 Mo1 129.18(16) . . ?
C13 Ir4 Mo1 134.70(15) . . ?
C241 Ir4 Mo1 65.90(13) . . ?
Mo2 Ir4 Mo1 63.850(19) . . ?
Ir3 Ir4 Mo1 60.702(12) . . ?
C551 Ir5 C351 112.8(2) . . ?
C551 Ir5 P1 90.34(17) . . ?
C351 Ir5 P1 88.62(16) . . ?
C551 Ir5 C251 88.9(2) . . ?
C351 Ir5 C251 152.5(2) . . ?
P1 Ir5 C251 108.94(14) . . ?
C551 Ir5 Ir3 145.52(17) . . ?
C351 Ir5 Ir3 52.23(16) . . ?
P1 Ir5 Ir3 117.10(4) . . ?
C251 Ir5 Ir3 100.29(14) . . ?
C551 Ir5 Mo2 131.17(17) . . ?
C351 Ir5 Mo2 111.45(16) . . ?
P1 Ir5 Mo2 110.48(4) . . ?
C251 Ir5 Mo2 43.11(14) . . ?
Ir3 Ir5 Mo2 60.89(2) . . ?
C551 Ir5 Mo1 94.46(17) . . ?
C351 Ir5 Mo1 94.52(15) . . ?
P1 Ir5 Mo1 172.75(4) . . ?
C251 Ir5 Mo1 65.81(14) . . ?
Ir3 Ir5 Mo1 60.671(16) . . ?
Mo2 Ir5 Mo1 62.29(2) . . ?
C111 Mo1 C141 79.0(2) . . ?
C111 Mo1 C5 85.4(3) . . ?
C141 Mo1 C5 79.5(2) . . ?
C111 Mo1 C1 120.6(2) . . ?
C141 Mo1 C1 81.7(2) . . ?
C5 Mo1 C1 35.8(2) . . ?
C111 Mo1 C4 78.5(2) . . ?
C141 Mo1 C4 111.5(2) . . ?
C5 Mo1 C4 35.0(2) . . ?
C1 Mo1 C4 58.0(2) . . ?
C111 Mo1 C2 135.5(2) . . ?
C141 Mo1 C2 113.8(2) . . ?
C5 Mo1 C2 58.0(3) . . ?
C1 Mo1 C2 34.1(2) . . ?
C4 Mo1 C2 57.0(2) . . ?
C111 Mo1 C3 106.7(2) . . ?
C141 Mo1 C3 136.3(2) . . ?
C5 Mo1 C3 58.5(2) . . ?
C1 Mo1 C3 57.7(2) . . ?
C4 Mo1 C3 34.7(2) . . ?
C2 Mo1 C3 34.4(2) . . ?
C111 Mo1 Ir4 108.29(18) . . ?
C141 Mo1 Ir4 46.33(15) . . ?
C5 Mo1 Ir4 116.66(18) . . ?
C1 Mo1 Ir4 96.70(17) . . ?
C4 Mo1 Ir4 151.43(16) . . ?
C2 Mo1 Ir4 110.39(17) . . ?
C3 Mo1 Ir4 144.10(17) . . ?
C111 Mo1 Ir3 65.42(17) . . ?
C141 Mo1 Ir3 74.17(15) . . ?
C5 Mo1 Ir3 143.61(19) . . ?
C1 Mo1 Ir3 153.55(18) . . ?
C4 Mo1 Ir3 141.99(17) . . ?
C2 Mo1 Ir3 157.44(17) . . ?
C3 Mo1 Ir3 148.42(16) . . ?
Ir4 Mo1 Ir3 58.64(2) . . ?
C111 Mo1 Ir5 75.45(17) . . ?
C141 Mo1 Ir5 130.65(16) . . ?
C5 Mo1 Ir5 138.13(17) . . ?
C1 Mo1 Ir5 147.53(19) . . ?
C4 Mo1 Ir5 103.86(16) . . ?
C2 Mo1 Ir5 114.06(18) . . ?
C3 Mo1 Ir5 91.65(16) . . ?
Ir4 Mo1 Ir5 104.70(2) . . ?
Ir3 Mo1 Ir5 56.924(15) . . ?
C111 Mo1 Mo2 120.17(17) . . ?
C141 Mo1 Mo2 102.69(15) . . ?
C5 Mo1 Mo2 154.40(19) . . ?
C1 Mo1 Mo2 118.70(18) . . ?
C4 Mo1 Mo2 143.96(18) . . ?
C2 Mo1 Mo2 99.15(17) . . ?
C3 Mo1 Mo2 110.26(17) . . ?
Ir4 Mo1 Mo2 57.10(2) . . ?
Ir3 Mo1 Mo2 58.31(2) . . ?
Ir5 Mo1 Mo2 58.377(13) . . ?
C251 Mo2 C241 85.3(2) . . ?
C251 Mo2 C6 83.9(2) . . ?
C241 Mo2 C6 91.3(2) . . ?
C251 Mo2 C7 116.9(2) . . ?
C241 Mo2 C7 81.9(2) . . ?
C6 Mo2 C7 35.4(2) . . ?
C251 Mo2 C10 82.6(2) . . ?
C241 Mo2 C10 125.8(2) . . ?
C6 Mo2 C10 35.1(2) . . ?
C7 Mo2 C10 58.2(2) . . ?
C251 Mo2 C8 138.8(2) . . ?
C241 Mo2 C8 108.7(2) . . ?
C6 Mo2 C8 58.0(2) . . ?
C7 Mo2 C8 34.6(2) . . ?
C10 Mo2 C8 57.5(2) . . ?
C251 Mo2 C9 113.6(2) . . ?
C241 Mo2 C9 139.3(2) . . ?
C6 Mo2 C9 57.8(2) . . ?
C7 Mo2 C9 57.4(2) . . ?
C10 Mo2 C9 34.5(2) . . ?
C8 Mo2 C9 34.19(19) . . ?
C251 Mo2 Ir4 123.67(17) . . ?
C241 Mo2 Ir4 55.01(17) . . ?
C6 Mo2 Ir4 128.97(17) . . ?
C7 Mo2 Ir4 97.06(16) . . ?
C10 Mo2 Ir4 151.75(16) . . ?
C8 Mo2 Ir4 94.55(15) . . ?
C9 Mo2 Ir4 122.57(14) . . ?
C251 Mo2 Ir3 111.24(16) . . ?
C241 Mo2 Ir3 108.77(17) . . ?
C6 Mo2 Ir3 155.33(17) . . ?
C7 Mo2 Ir3 131.38(17) . . ?
C10 Mo2 Ir3 124.85(17) . . ?
C8 Mo2 Ir3 100.76(15) . . ?
C9 Mo2 Ir3 97.70(15) . . ?
Ir4 Mo2 Ir3 59.385(19) . . ?
C251 Mo2 Ir5 58.68(17) . . ?
C241 Mo2 Ir5 121.95(16) . . ?
C6 Mo2 Ir5 123.80(17) . . ?
C7 Mo2 Ir5 152.93(16) . . ?
C10 Mo2 Ir5 95.24(16) . . ?
C8 Mo2 Ir5 128.71(15) . . ?
C9 Mo2 Ir5 98.22(14) . . ?
Ir4 Mo2 Ir5 107.06(2) . . ?
Ir3 Mo2 Ir5 57.318(14) . . ?
C251 Mo2 Mo1 69.48(17) . . ?
C241 Mo2 Mo1 66.24(16) . . ?
C6 Mo2 Mo1 145.81(18) . . ?
C7 Mo2 Mo1 147.32(16) . . ?
C10 Mo2 Mo1 149.14(16) . . ?
C8 Mo2 Mo1 151.70(15) . . ?
C9 Mo2 Mo1 153.02(14) . . ?
Ir4 Mo2 Mo1 59.05(2) . . ?
Ir3 Mo2 Mo1 58.524(19) . . ?
Ir5 Mo2 Mo1 59.333(19) . . ?
C32 P1 C26 105.1(3) . . ?
C32 P1 C20 101.0(2) . . ?
C26 P1 C20 99.6(2) . . ?
C32 P1 Ir5 115.84(19) . . ?
C26 P1 Ir5 118.62(18) . . ?
C20 P1 Ir5 114.11(18) . . ?
C2 C1 C5 108.6(6) . . ?
C2 C1 Mo1 75.6(4) . . ?
C5 C1 Mo1 71.8(3) . . ?
C2 C1 H1 125.7 . . ?
C5 C1 H1 125.7 . . ?
Mo1 C1 H1 118.7 . . ?
C1 C2 C3 109.1(6) . . ?
C1 C2 Mo1 70.3(4) . . ?
C3 C2 Mo1 73.0(4) . . ?
C1 C2 H2 125.4 . . ?
C3 C2 H2 125.4 . . ?
Mo1 C2 H2 122.8 . . ?
C2 C3 C4 106.4(6) . . ?
C2 C3 Mo1 72.6(4) . . ?
C4 C3 Mo1 71.2(3) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
Mo1 C3 H3 121.2 . . ?
C5 C4 C3 109.3(6) . . ?
C5 C4 Mo1 70.8(3) . . ?
C3 C4 Mo1 74.1(4) . . ?
C5 C4 H4 125.3 . . ?
C3 C4 H4 125.3 . . ?
Mo1 C4 H4 121.4 . . ?
C4 C5 C1 106.5(6) . . ?
C4 C5 Mo1 74.2(3) . . ?
C1 C5 Mo1 72.4(3) . . ?
C4 C5 H5 126.8 . . ?
C1 C5 H5 126.8 . . ?
Mo1 C5 H5 118.7 . . ?
C10 C6 C7 107.5(6) . . ?
C10 C6 Mo2 74.0(3) . . ?
C7 C6 Mo2 72.3(3) . . ?
C10 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
Mo2 C6 H6 119.4 . . ?
C8 C7 C6 108.2(6) . . ?
C8 C7 Mo2 74.4(3) . . ?
C6 C7 Mo2 72.2(3) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Mo2 C7 H7 119.3 . . ?
C7 C8 C9 108.2(6) . . ?
C7 C8 Mo2 71.0(3) . . ?
C9 C8 Mo2 73.3(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Mo2 C8 H8 121.5 . . ?
C8 C9 C10 108.6(6) . . ?
C8 C9 Mo2 72.5(3) . . ?
C10 C9 Mo2 72.1(3) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Mo2 C9 H9 121.4 . . ?
C9 C10 C6 107.5(6) . . ?
C9 C10 Mo2 73.4(3) . . ?
C6 C10 Mo2 71.0(3) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Mo2 C10 H10 121.2 . . ?
C15 C11 C12 106.6(6) . . ?
C15 C11 C16 127.6(6) . . ?
C12 C11 C16 125.0(6) . . ?
C15 C11 Ir4 70.0(3) . . ?
C12 C11 Ir4 71.8(3) . . ?
C16 C11 Ir4 131.2(5) . . ?
C11 C12 C13 109.0(6) . . ?
C11 C12 C17 125.8(6) . . ?
C13 C12 C17 125.0(6) . . ?
C11 C12 Ir4 71.6(3) . . ?
C13 C12 Ir4 71.9(3) . . ?
C17 C12 Ir4 126.0(4) . . ?
C12 C13 C14 106.7(5) . . ?
C12 C13 C18 128.0(6) . . ?
C14 C13 C18 124.6(6) . . ?
C12 C13 Ir4 71.3(3) . . ?
C14 C13 Ir4 69.7(3) . . ?
C18 C13 Ir4 131.0(4) . . ?
C15 C14 C13 107.4(5) . . ?
C15 C14 C19 127.7(6) . . ?
C13 C14 C19 124.2(7) . . ?
C15 C14 Ir4 71.1(4) . . ?
C13 C14 Ir4 73.0(3) . . ?
C19 C14 Ir4 129.0(4) . . ?
C14 C15 C11 110.3(6) . . ?
C14 C15 Ir4 72.0(3) . . ?
C11 C15 Ir4 73.4(3) . . ?
C14 C15 H15 124.9 . . ?
C11 C15 H15 124.9 . . ?
Ir4 C15 H15 121.4 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.1(5) . . ?
C25 C20 P1 121.9(4) . . ?
C21 C20 P1 118.9(4) . . ?
C22 C21 C20 120.0(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 119.5(5) . . ?
C24 C25 H25 120.3 . . ?
C20 C25 H25 120.3 . . ?
C31 C26 C27 118.7(5) . . ?
C31 C26 P1 117.7(4) . . ?
C27 C26 P1 123.6(4) . . ?
C28 C27 C26 120.1(6) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.5(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 120.3(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.1(6) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C37 C32 C33 117.7(5) . . ?
C37 C32 P1 123.6(5) . . ?
C33 C32 P1 118.6(4) . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.4(7) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.0(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.0(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 121.5(6) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
O111 C111 Mo1 165.2(5) . . ?
O141 C141 Ir4 131.9(4) . . ?
O141 C141 Mo1 141.2(4) . . ?
Ir4 C141 Mo1 86.8(2) . . ?
O241 C241 Mo2 154.7(5) . . ?
O241 C241 Ir4 124.2(4) . . ?
Mo2 C241 Ir4 79.78(19) . . ?
O251 C251 Mo2 157.0(5) . . ?
O251 C251 Ir5 123.9(4) . . ?
Mo2 C251 Ir5 78.2(2) . . ?
O331 C331 Ir3 176.3(6) . . ?
O332 C332 Ir3 177.4(5) . . ?
O351 C351 Ir5 145.4(5) . . ?
O351 C351 Ir3 133.2(5) . . ?
Ir5 C351 Ir3 81.3(2) . . ?
O551 C551 Ir5 176.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.66
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.191
_refine_diff_density_min         -4.323
_refine_diff_density_rms         0.284
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 1018837'
_audit_update_record             
;
2014-08-11 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H35 Ir4 O9 P W, C H Cl3'
_chemical_formula_sum            'C43 H36 Cl3 Ir4 O9 P W'
_chemical_formula_weight         1786.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   10.79590(10)
_cell_length_b                   14.6502(2)
_cell_length_c                   28.7210(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4542.57(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51179
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    200(2)

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3256
_exptl_absorpt_coefficient_mu    14.463

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 0 0.070
1 2 0 0.025
1 -1 0 0.020
-1 1 0 0.065
0 0 1 0.050
0 0 -1 0.085


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_process_details   
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53801
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         27.49
_reflns_number_total             10384
_reflns_number_gt                9194
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Microsoft Office 2000'

_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)+(0.0389P)²+21.1146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.496(12)
_refine_ls_number_reflns         10384
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Ir2 Ir 0.75681(4) 0.61212(3) 0.656832(13) 0.02500(9) Uani 1 1 d . . .
Ir3 Ir 0.75050(4) 0.42731(2) 0.662407(12) 0.02556(9) Uani 1 1 d . . .
Ir4 Ir 0.74122(4) 0.52605(3) 0.742195(12) 0.02557(8) Uani 1 1 d . . .
Ir5 Ir 0.61968(3) 0.51505(3) 0.591411(13) 0.02492(9) Uani 1 1 d . . .
W1 W 0.53707(3) 0.52141(3) 0.686249(13) 0.02549(9) Uani 1 1 d . . .
Cl1 Cl 0.1945(12) 0.4261(5) 0.4422(2) 0.201(5) Uani 1 1 d . . .
Cl2 Cl 0.3746(5) 0.3288(3) 0.38881(19) 0.0872(15) Uani 1 1 d . . .
Cl3 Cl 0.2219(4) 0.4682(3) 0.34722(15) 0.0819(12) Uani 1 1 d . . .
P1 P 0.6953(2) 0.50077(18) 0.51551(9) 0.0298(6) Uani 1 1 d . . .
O111 O 0.4553(8) 0.7115(6) 0.6454(3) 0.050(2) Uani 1 1 d . . .
O141 O 0.5444(8) 0.6584(6) 0.7692(3) 0.046(2) Uani 1 1 d . . .
O221 O 0.7310(10) 0.8003(6) 0.6992(4) 0.061(3) Uani 1 1 d . . .
O222 O 1.0339(9) 0.6176(7) 0.6425(3) 0.057(3) Uani 1 1 d . . .
O251 O 0.7023(8) 0.7124(5) 0.5676(3) 0.042(2) Uani 1 1 d . . .
O331 O 1.0182(10) 0.3878(7) 0.6339(4) 0.060(3) Uani 1 1 d . . .
O332 O 0.7207(9) 0.2525(6) 0.7158(3) 0.052(2) Uani 1 1 d . . .
O351 O 0.5871(8) 0.3081(5) 0.6011(3) 0.041(2) Uani 1 1 d . . .
O551 O 0.3580(7) 0.5273(8) 0.5569(3) 0.062(3) Uani 1 1 d . . .
C1 C 0.3531(11) 0.5154(11) 0.7270(4) 0.053(4) Uani 1 1 d . . .
C2 C 0.4217(12) 0.4400(10) 0.7411(4) 0.050(3) Uani 1 1 d . . .
C3 C 0.4377(12) 0.3821(9) 0.7040(5) 0.050(3) Uani 1 1 d . . .
C4 C 0.3769(12) 0.4200(9) 0.6654(4) 0.045(3) Uani 1 1 d . . .
C5 C 0.3237(9) 0.5010(9) 0.6791(5) 0.046(3) Uani 1 1 d . . .
C6 C 0.9071(11) 0.4641(8) 0.7775(4) 0.036(3) Uani 1 1 d . . .
C7 C 0.9189(10) 0.5617(9) 0.7777(4) 0.034(3) Uani 1 1 d . . .
C8 C 0.8189(12) 0.6004(8) 0.8022(4) 0.034(3) Uani 1 1 d . . .
C9 C 0.7442(10) 0.5267(9) 0.8195(3) 0.041(3) Uani 1 1 d . . .
C10 C 0.7942(12) 0.4431(8) 0.8029(4) 0.043(3) Uani 1 1 d . . .
C11 C 0.9993(16) 0.3979(10) 0.7603(5) 0.064(5) Uani 1 1 d . . .
C12 C 1.0272(15) 0.6134(12) 0.7580(5) 0.065(4) Uani 1 1 d . . .
C13 C 0.8043(15) 0.6988(10) 0.8148(6) 0.061(4) Uani 1 1 d . . .
C14 C 0.6345(13) 0.5386(13) 0.8513(4) 0.067(5) Uani 1 1 d . . .
C15 C 0.754(2) 0.3496(11) 0.8173(5) 0.081(6) Uani 1 1 d . . .
C16 C 0.7088(10) 0.3839(7) 0.4927(4) 0.029(2) Uani 1 1 d . . .
C17 C 0.8152(11) 0.3509(8) 0.4725(4) 0.035(3) Uani 1 1 d . . .
C18 C 0.8173(12) 0.2649(9) 0.4521(4) 0.044(3) Uani 1 1 d . . .
C19 C 0.7107(15) 0.2119(8) 0.4507(4) 0.052(4) Uani 1 1 d . . .
C20 C 0.6033(13) 0.2459(9) 0.4714(4) 0.045(3) Uani 1 1 d . . .
C21 C 0.6008(11) 0.3300(8) 0.4931(4) 0.038(3) Uani 1 1 d . . .
C22 C 0.5977(10) 0.5564(8) 0.4719(4) 0.033(2) Uani 1 1 d . . .
C23 C 0.5778(9) 0.5174(8) 0.4283(4) 0.033(2) Uani 1 1 d . . .
C24 C 0.5028(12) 0.5598(10) 0.3963(4) 0.045(3) Uani 1 1 d . . .
C25 C 0.4465(13) 0.6429(9) 0.4064(4) 0.049(3) Uani 1 1 d . . .
C26 C 0.4666(14) 0.6809(10) 0.4496(5) 0.055(4) Uani 1 1 d . . .
C27 C 0.5391(13) 0.6394(9) 0.4819(4) 0.047(3) Uani 1 1 d . . .
C28 C 0.8482(10) 0.5499(7) 0.5051(4) 0.034(2) Uani 1 1 d . . .
C29 C 0.9425(10) 0.5297(9) 0.5356(4) 0.039(3) Uani 1 1 d . . .
C30 C 1.0603(10) 0.5628(9) 0.5282(4) 0.042(3) Uani 1 1 d . . .
C31 C 1.0862(12) 0.6167(9) 0.4904(5) 0.049(3) Uani 1 1 d . . .
C32 C 0.9909(13) 0.6383(10) 0.4603(4) 0.049(3) Uani 1 1 d . . .
C33 C 0.8734(11) 0.6053(9) 0.4678(4) 0.039(3) Uani 1 1 d . . .
C34 C 0.2260(16) 0.3811(10) 0.3884(6) 0.070(5) Uani 1 1 d . . .
C111 C 0.4913(11) 0.6414(9) 0.6592(4) 0.037(3) Uani 1 1 d . . .
C141 C 0.5798(10) 0.6035(8) 0.7433(4) 0.032(2) Uani 1 1 d . . .
C221 C 0.7418(12) 0.7302(7) 0.6828(4) 0.036(2) Uani 1 1 d . . .
C222 C 0.9295(13) 0.6145(10) 0.6477(4) 0.044(3) Uani 1 1 d . . .
C251 C 0.6977(10) 0.6498(7) 0.5915(4) 0.029(2) Uani 1 1 d . . .
C331 C 0.9194(13) 0.4031(9) 0.6438(4) 0.042(3) Uani 1 1 d . . .
C332 C 0.7310(11) 0.3198(8) 0.6959(4) 0.037(3) Uani 1 1 d . . .
C351 C 0.6317(12) 0.3795(9) 0.6104(4) 0.040(3) Uani 1 1 d . . .
C551 C 0.4580(12) 0.5220(10) 0.5690(4) 0.047(3) Uani 1 1 d . . .
H23 H 0.6154 0.4615 0.4204 0.040 Uiso 1 1 d . . .
H24 H 0.4886 0.5323 0.3667 0.055 Uiso 1 1 d . . .
H25 H 0.3944 0.6722 0.3842 0.056 Uiso 1 1 d . . .
H26 H 0.4284 0.7373 0.4568 0.066 Uiso 1 1 d . . .
H27 H 0.5503 0.6671 0.5114 0.057 Uiso 1 1 d . . .
H33 H 0.8088 0.6216 0.4470 0.048 Uiso 1 1 d . . .
H32 H 1.0060 0.6772 0.4342 0.059 Uiso 1 1 d . . .
H31 H 1.1681 0.6375 0.4850 0.059 Uiso 1 1 d . . .
H30 H 1.1239 0.5487 0.5497 0.052 Uiso 1 1 d . . .
H29 H 0.9264 0.4925 0.5619 0.047 Uiso 1 1 d . . .
H21 H 0.5277 0.3504 0.5083 0.045 Uiso 1 1 d . . .
H20 H 0.5300 0.2093 0.4706 0.053 Uiso 1 1 d . . .
H19 H 0.7116 0.1536 0.4360 0.064 Uiso 1 1 d . . .
H18 H 0.8917 0.2416 0.4395 0.054 Uiso 1 1 d . . .
H17 H 0.8881 0.3873 0.4725 0.043 Uiso 1 1 d . . .
H11A H 1.0644 0.4288 0.7449 0.077 Uiso 1 1 d . . .
H11B H 1.0320 0.3643 0.7860 0.077 Uiso 1 1 d . . .
H11C H 0.9604 0.3565 0.7393 0.077 Uiso 1 1 d . . .
H15A H 0.6785 0.3521 0.8333 0.094 Uiso 1 1 d . . .
H15B H 0.8166 0.3236 0.8371 0.094 Uiso 1 1 d . . .
H15C H 0.7463 0.3117 0.7904 0.094 Uiso 1 1 d . . .
H14A H 0.6203 0.6013 0.8571 0.080 Uiso 1 1 d . . .
H14B H 0.6518 0.5085 0.8803 0.080 Uiso 1 1 d . . .
H14C H 0.5631 0.5117 0.8379 0.080 Uiso 1 1 d . . .
H13A H 0.8660 0.7335 0.7988 0.073 Uiso 1 1 d . . .
H13B H 0.8154 0.7062 0.8474 0.073 Uiso 1 1 d . . .
H13C H 0.7249 0.7192 0.8060 0.073 Uiso 1 1 d . . .
H12A H 1.0130 0.6771 0.7624 0.075 Uiso 1 1 d . . .
H12B H 1.1002 0.5960 0.7740 0.075 Uiso 1 1 d . . .
H12C H 1.0351 0.6007 0.7259 0.075 Uiso 1 1 d . . .
H34 H 0.1654 0.3376 0.3809 0.086 Uiso 1 1 d . . .
H4 H 0.3663 0.3918 0.6359 0.054 Uiso 1 1 d . . .
H5 H 0.2695 0.5378 0.6611 0.054 Uiso 1 1 d . . .
H1 H 0.3207 0.5616 0.7466 0.066 Uiso 1 1 d . . .
H2 H 0.4465 0.4273 0.7723 0.060 Uiso 1 1 d . . .
H3 H 0.4762 0.3236 0.7048 0.064 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir2 C222 1.883(14) . ?
Ir2 C221 1.891(11) . ?
Ir2 C251 2.057(10) . ?
Ir2 Ir3 2.7130(5) . ?
Ir2 Ir4 2.7621(5) . ?
Ir2 Ir5 2.7828(5) . ?
Ir2 W1 2.8474(6) . ?
Ir3 C332 1.857(12) . ?
Ir3 C331 1.933(14) . ?
Ir3 C351 2.090(11) . ?
Ir3 Ir4 2.7118(5) . ?
Ir3 W1 2.7710(6) . ?
Ir3 Ir5 2.7937(5) . ?
Ir4 C141 2.079(11) . ?
Ir4 C10 2.201(11) . ?
Ir4 C8 2.205(10) . ?
Ir4 C9 2.219(9) . ?
Ir4 C7 2.234(10) . ?
Ir4 C6 2.249(10) . ?
Ir4 W1 2.7284(5) . ?
Ir5 C551 1.863(13) . ?
Ir5 C351 2.064(13) . ?
Ir5 C251 2.146(10) . ?
Ir5 P1 2.337(3) . ?
Ir5 W1 2.8677(5) . ?
W1 C111 1.984(13) . ?
W1 C141 2.085(11) . ?
W1 C1 2.308(11) . ?
W1 C5 2.332(10) . ?
W1 C2 2.336(12) . ?
W1 C4 2.357(12) . ?
W1 C3 2.361(12) . ?
Cl1 C34 1.715(16) . ?
Cl2 C34 1.778(18) . ?
Cl3 C34 1.739(17) . ?
P1 C28 1.825(12) . ?
P1 C22 1.829(12) . ?
P1 C16 1.839(11) . ?
O111 C111 1.168(14) . ?
O141 C141 1.160(13) . ?
O221 C221 1.135(13) . ?
O222 C222 1.138(15) . ?
O251 C251 1.147(12) . ?
O331 C331 1.126(15) . ?
O332 C332 1.146(14) . ?
O351 C351 1.182(14) . ?
O551 C551 1.137(14) . ?
C1 C2 1.39(2) . ?
C1 C5 1.428(17) . ?
C1 H1 0.947(14) . ?
C2 C3 1.374(19) . ?
C2 H2 0.953(12) . ?
C3 C4 1.403(18) . ?
C3 H3 0.952(13) . ?
C4 C5 1.376(18) . ?
C4 H4 0.949(12) . ?
C5 H5 0.949(12) . ?
C6 C7 1.435(16) . ?
C6 C10 1.454(18) . ?
C6 C11 1.475(18) . ?
C7 C8 1.409(16) . ?
C7 C12 1.503(18) . ?
C8 C9 1.436(17) . ?
C8 C13 1.495(18) . ?
C9 C10 1.420(18) . ?
C9 C14 1.507(17) . ?
C10 C15 1.496(18) . ?
C11 H11A 0.945(19) . ?
C11 H11B 0.956(14) . ?
C11 H11C 0.952(15) . ?
C12 H12A 0.954(18) . ?
C12 H12B 0.946(16) . ?
C12 H12C 0.945(16) . ?
C13 H13A 0.956(17) . ?
C13 H13B 0.950(15) . ?
C13 H13C 0.942(16) . ?
C14 H14A 0.947(19) . ?
C14 H14B 0.960(15) . ?
C14 H14C 0.948(15) . ?
C15 H15A 0.94(2) . ?
C15 H15B 0.963(18) . ?
C15 H15C 0.954(17) . ?
C16 C17 1.375(15) . ?
C16 C21 1.408(15) . ?
C17 C18 1.389(17) . ?
C17 H17 0.951(12) . ?
C18 C19 1.39(2) . ?
C18 H18 0.945(12) . ?
C19 C20 1.395(19) . ?
C19 H19 0.953(12) . ?
C20 C21 1.381(17) . ?
C20 H20 0.956(13) . ?
C21 H21 0.950(12) . ?
C22 C23 1.393(15) . ?
C22 C27 1.401(16) . ?
C23 C24 1.374(16) . ?
C23 H23 0.941(12) . ?
C24 C25 1.391(18) . ?
C24 H24 0.953(12) . ?
C25 C26 1.376(18) . ?
C25 H25 0.954(12) . ?
C26 C27 1.358(17) . ?
C26 H26 0.947(14) . ?
C27 H27 0.947(12) . ?
C28 C33 1.373(16) . ?
C28 C29 1.373(15) . ?
C29 C30 1.376(16) . ?
C29 H29 0.949(11) . ?
C30 C31 1.371(18) . ?
C30 H30 0.946(12) . ?
C31 C32 1.381(19) . ?
C31 H31 0.948(12) . ?
C32 C33 1.375(18) . ?
C32 H32 0.955(13) . ?
C33 H33 0.949(12) . ?
C34 H34 0.938(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
C222 Ir2 C221 97.1(6) . . ?
C222 Ir2 C251 100.1(5) . . ?
C221 Ir2 C251 95.1(4) . . ?
C222 Ir2 Ir3 93.0(4) . . ?
C221 Ir2 Ir3 152.5(3) . . ?
C251 Ir2 Ir3 108.3(3) . . ?
C222 Ir2 Ir4 101.1(4) . . ?
C221 Ir2 Ir4 93.5(3) . . ?
C251 Ir2 Ir4 155.9(3) . . ?
Ir3 Ir2 Ir4 59.372(14) . . ?
C222 Ir2 Ir5 116.2(4) . . ?
C221 Ir2 Ir5 133.5(4) . . ?
C251 Ir2 Ir5 49.9(3) . . ?
Ir3 Ir2 Ir5 61.089(14) . . ?
Ir4 Ir2 Ir5 109.490(17) . . ?
C222 Ir2 W1 151.0(4) . . ?
C221 Ir2 W1 103.8(4) . . ?
C251 Ir2 W1 97.9(3) . . ?
Ir3 Ir2 W1 59.724(16) . . ?
Ir4 Ir2 W1 58.184(13) . . ?
Ir5 Ir2 W1 61.227(14) . . ?
C332 Ir3 C331 95.4(5) . . ?
C332 Ir3 C351 90.9(5) . . ?
C331 Ir3 C351 108.6(5) . . ?
C332 Ir3 Ir4 90.6(3) . . ?
C331 Ir3 Ir4 111.5(4) . . ?
C351 Ir3 Ir4 139.5(4) . . ?
C332 Ir3 Ir2 151.6(3) . . ?
C331 Ir3 Ir2 98.2(4) . . ?
C351 Ir3 Ir2 107.9(3) . . ?
Ir4 Ir3 Ir2 61.215(14) . . ?
C332 Ir3 W1 101.5(4) . . ?
C331 Ir3 W1 160.8(4) . . ?
C351 Ir3 W1 80.4(4) . . ?
Ir4 Ir3 W1 59.674(14) . . ?
Ir2 Ir3 W1 62.548(16) . . ?
C332 Ir3 Ir5 135.3(4) . . ?
C331 Ir3 Ir5 111.0(3) . . ?
C351 Ir3 Ir5 47.4(3) . . ?
Ir4 Ir3 Ir5 110.651(18) . . ?
Ir2 Ir3 Ir5 60.689(15) . . ?
W1 Ir3 Ir5 62.038(14) . . ?
C141 Ir4 C10 120.5(5) . . ?
C141 Ir4 C8 92.1(4) . . ?
C10 Ir4 C8 63.5(4) . . ?
C141 Ir4 C9 89.7(4) . . ?
C10 Ir4 C9 37.5(5) . . ?
C8 Ir4 C9 37.9(4) . . ?
C141 Ir4 C7 125.8(4) . . ?
C10 Ir4 C7 62.9(4) . . ?
C8 Ir4 C7 37.0(4) . . ?
C9 Ir4 C7 62.0(4) . . ?
C141 Ir4 C6 151.7(4) . . ?
C10 Ir4 C6 38.1(5) . . ?
C8 Ir4 C6 62.9(4) . . ?
C9 Ir4 C6 62.6(4) . . ?
C7 Ir4 C6 37.3(4) . . ?
C141 Ir4 Ir3 109.6(3) . . ?
C10 Ir4 Ir3 111.4(3) . . ?
C8 Ir4 Ir3 155.5(3) . . ?
C9 Ir4 Ir3 147.8(3) . . ?
C7 Ir4 Ir3 118.6(3) . . ?
C6 Ir4 Ir3 97.8(3) . . ?
C141 Ir4 W1 49.2(3) . . ?
C10 Ir4 W1 131.5(3) . . ?
C8 Ir4 W1 141.3(3) . . ?
C9 Ir4 W1 126.9(3) . . ?
C7 Ir4 W1 165.5(3) . . ?
C6 Ir4 W1 154.0(3) . . ?
Ir3 Ir4 W1 61.242(15) . . ?
C141 Ir4 Ir2 79.4(3) . . ?
C10 Ir4 Ir2 159.9(4) . . ?
C8 Ir4 Ir2 116.5(3) . . ?
C9 Ir4 Ir2 152.2(3) . . ?
C7 Ir4 Ir2 104.2(3) . . ?
C6 Ir4 Ir2 122.4(3) . . ?
Ir3 Ir4 Ir2 59.413(13) . . ?
W1 Ir4 Ir2 62.473(14) . . ?
C551 Ir5 C351 101.7(6) . . ?
C551 Ir5 C251 108.5(5) . . ?
C351 Ir5 C251 149.4(4) . . ?
C551 Ir5 P1 90.6(4) . . ?
C351 Ir5 P1 98.0(3) . . ?
C251 Ir5 P1 86.9(3) . . ?
C551 Ir5 Ir2 134.7(4) . . ?
C351 Ir5 Ir2 106.3(3) . . ?
C251 Ir5 Ir2 47.2(3) . . ?
P1 Ir5 Ir2 119.31(7) . . ?
C551 Ir5 Ir3 138.6(4) . . ?
C351 Ir5 Ir3 48.1(3) . . ?
C251 Ir5 Ir3 102.9(3) . . ?
P1 Ir5 Ir3 117.57(7) . . ?
Ir2 Ir5 Ir3 58.222(13) . . ?
C551 Ir5 W1 92.0(4) . . ?
C351 Ir5 W1 78.4(3) . . ?
C251 Ir5 W1 95.2(3) . . ?
P1 Ir5 W1 175.94(7) . . ?
Ir2 Ir5 W1 60.496(14) . . ?
Ir3 Ir5 W1 58.594(14) . . ?
C111 W1 C141 81.5(4) . . ?
C111 W1 C1 91.0(5) . . ?
C141 W1 C1 79.3(4) . . ?
C111 W1 C5 80.4(5) . . ?
C141 W1 C5 111.2(4) . . ?
C1 W1 C5 35.8(4) . . ?
C111 W1 C2 125.7(5) . . ?
C141 W1 C2 83.2(5) . . ?
C1 W1 C2 34.8(5) . . ?
C5 W1 C2 57.8(4) . . ?
C111 W1 C4 106.0(5) . . ?
C141 W1 C4 136.6(4) . . ?
C1 W1 C4 58.2(4) . . ?
C5 W1 C4 34.1(4) . . ?
C2 W1 C4 57.2(4) . . ?
C111 W1 C3 137.5(5) . . ?
C141 W1 C3 115.5(5) . . ?
C1 W1 C3 57.8(5) . . ?
C5 W1 C3 57.3(5) . . ?
C2 W1 C3 34.0(5) . . ?
C4 W1 C3 34.6(5) . . ?
C111 W1 Ir4 114.2(4) . . ?
C141 W1 Ir4 49.0(3) . . ?
C1 W1 Ir4 113.4(3) . . ?
C5 W1 Ir4 148.5(3) . . ?
C2 W1 Ir4 92.6(3) . . ?
C4 W1 Ir4 139.3(3) . . ?
C3 W1 Ir4 105.2(4) . . ?
C111 W1 Ir3 123.5(3) . . ?
C141 W1 Ir3 107.3(3) . . ?
C1 W1 Ir3 145.3(4) . . ?
C5 W1 Ir3 137.4(3) . . ?
C2 W1 Ir3 110.8(4) . . ?
C4 W1 Ir3 103.5(3) . . ?
C3 W1 Ir3 90.0(3) . . ?
Ir4 W1 Ir3 59.084(14) . . ?
C111 W1 Ir2 71.2(3) . . ?
C141 W1 Ir2 77.3(3) . . ?
C1 W1 Ir2 152.3(4) . . ?
C5 W1 Ir2 148.9(3) . . ?
C2 W1 Ir2 152.0(3) . . ?
C4 W1 Ir2 146.1(3) . . ?
C3 W1 Ir2 147.7(3) . . ?
Ir4 W1 Ir2 59.343(13) . . ?
Ir3 W1 Ir2 57.728(13) . . ?
C111 W1 Ir5 74.6(3) . . ?
C141 W1 Ir5 134.2(3) . . ?
C1 W1 Ir5 138.5(3) . . ?
C5 W1 Ir5 102.7(3) . . ?
C2 W1 Ir5 142.2(4) . . ?
C4 W1 Ir5 88.0(3) . . ?
C3 W1 Ir5 108.5(4) . . ?
Ir4 W1 Ir5 107.997(17) . . ?
Ir3 W1 Ir5 59.369(13) . . ?
Ir2 W1 Ir5 58.277(13) . . ?
C28 P1 C22 103.5(5) . . ?
C28 P1 C16 103.7(5) . . ?
C22 P1 C16 102.5(5) . . ?
C28 P1 Ir5 115.7(4) . . ?
C22 P1 Ir5 113.4(4) . . ?
C16 P1 Ir5 116.3(3) . . ?
C2 C1 C5 106.4(12) . . ?
C2 C1 W1 73.7(7) . . ?
C5 C1 W1 73.0(6) . . ?
C2 C1 H1 126.3(14) . . ?
C5 C1 H1 126.5(15) . . ?
W1 C1 H1 126.3(10) . . ?
C3 C2 C1 109.4(11) . . ?
C3 C2 W1 74.0(7) . . ?
C1 C2 W1 71.5(7) . . ?
C3 C2 H2 125.0(16) . . ?
C1 C2 H2 125.3(15) . . ?
W1 C2 H2 125.7(9) . . ?
C2 C3 C4 108.0(12) . . ?
C2 C3 W1 72.0(7) . . ?
C4 C3 W1 72.5(7) . . ?
C2 C3 H3 126.2(15) . . ?
C4 C3 H3 125.5(15) . . ?
W1 C3 H3 125.8(10) . . ?
C5 C4 C3 108.1(12) . . ?
C5 C4 W1 71.9(7) . . ?
C3 C4 W1 72.9(7) . . ?
C5 C4 H4 125.5(14) . . ?
C3 C4 H4 126.0(14) . . ?
W1 C4 H4 126.2(9) . . ?
C4 C5 C1 108.1(12) . . ?
C4 C5 W1 73.9(7) . . ?
C1 C5 W1 71.2(6) . . ?
C4 C5 H5 126.2(14) . . ?
C1 C5 H5 125.4(13) . . ?
W1 C5 H5 125.8(9) . . ?
C7 C6 C10 106.5(10) . . ?
C7 C6 C11 126.6(13) . . ?
C10 C6 C11 126.5(12) . . ?
C7 C6 Ir4 70.8(6) . . ?
C10 C6 Ir4 69.2(6) . . ?
C11 C6 Ir4 130.6(8) . . ?
C8 C7 C6 109.6(11) . . ?
C8 C7 C12 125.5(12) . . ?
C6 C7 C12 124.8(12) . . ?
C8 C7 Ir4 70.4(6) . . ?
C6 C7 Ir4 71.9(6) . . ?
C12 C7 Ir4 127.9(8) . . ?
C7 C8 C9 107.5(10) . . ?
C7 C8 C13 126.2(12) . . ?
C9 C8 C13 125.6(12) . . ?
C7 C8 Ir4 72.6(6) . . ?
C9 C8 Ir4 71.6(6) . . ?
C13 C8 Ir4 128.7(9) . . ?
C10 C9 C8 108.6(9) . . ?
C10 C9 C14 127.0(13) . . ?
C8 C9 C14 124.3(13) . . ?
C10 C9 Ir4 70.6(6) . . ?
C8 C9 Ir4 70.5(5) . . ?
C14 C9 Ir4 126.6(8) . . ?
C9 C10 C6 107.7(10) . . ?
C9 C10 C15 125.9(14) . . ?
C6 C10 C15 125.2(14) . . ?
C9 C10 Ir4 72.0(6) . . ?
C6 C10 Ir4 72.7(6) . . ?
C15 C10 Ir4 130.5(9) . . ?
C6 C11 H11A 110.1(13) . . ?
C6 C11 H11B 109.2(14) . . ?
H11A C11 H11B 109.4(16) . . ?
C6 C11 H11C 109.5(14) . . ?
H11A C11 H11C 109.8(16) . . ?
H11B C11 H11C 108.9(15) . . ?
C7 C12 H12A 108.6(14) . . ?
C7 C12 H12B 109.3(13) . . ?
H12A C12 H12B 109.5(15) . . ?
C7 C12 H12C 109.7(13) . . ?
H12A C12 H12C 109.6(16) . . ?
H12B C12 H12C 110.2(17) . . ?
C8 C13 H13A 108.8(14) . . ?
C8 C13 H13B 109.6(14) . . ?
H13A C13 H13B 109.0(14) . . ?
C8 C13 H13C 109.7(13) . . ?
H13A C13 H13C 109.7(16) . . ?
H13B C13 H13C 110.1(16) . . ?
C9 C14 H14A 110.3(14) . . ?
C9 C14 H14B 108.7(14) . . ?
H14A C14 H14B 109.0(14) . . ?
C9 C14 H14C 110.1(12) . . ?
H14A C14 H14C 110.0(16) . . ?
H14B C14 H14C 108.7(16) . . ?
C10 C15 H15A 110.7(17) . . ?
C10 C15 H15B 108.7(15) . . ?
H15A C15 H15B 109.7(15) . . ?
C10 C15 H15C 109.5(13) . . ?
H15A C15 H15C 110.3(18) . . ?
H15B C15 H15C 108(2) . . ?
C17 C16 C21 119.9(10) . . ?
C17 C16 P1 122.9(9) . . ?
C21 C16 P1 117.0(8) . . ?
C16 C17 C18 120.7(11) . . ?
C16 C17 H17 119.6(11) . . ?
C18 C17 H17 119.7(12) . . ?
C17 C18 C19 120.4(11) . . ?
C17 C18 H18 120.3(14) . . ?
C19 C18 H18 119.4(13) . . ?
C18 C19 C20 118.4(11) . . ?
C18 C19 H19 120.4(14) . . ?
C20 C19 H19 121.2(15) . . ?
C21 C20 C19 121.9(12) . . ?
C21 C20 H20 119.6(13) . . ?
C19 C20 H20 118.5(12) . . ?
C20 C21 C16 118.7(11) . . ?
C20 C21 H21 120.3(12) . . ?
C16 C21 H21 121.0(11) . . ?
C23 C22 C27 118.1(11) . . ?
C23 C22 P1 121.5(9) . . ?
C27 C22 P1 120.4(9) . . ?
C24 C23 C22 120.4(11) . . ?
C24 C23 H23 119.1(11) . . ?
C22 C23 H23 120.5(11) . . ?
C23 C24 C25 120.9(11) . . ?
C23 C24 H24 120.0(13) . . ?
C25 C24 H24 119.1(12) . . ?
C26 C25 C24 118.3(12) . . ?
C26 C25 H25 120.9(14) . . ?
C24 C25 H25 120.8(13) . . ?
C27 C26 C25 121.7(13) . . ?
C27 C26 H26 119.5(14) . . ?
C25 C26 H26 118.8(13) . . ?
C26 C27 C22 120.6(12) . . ?
C26 C27 H27 119.5(12) . . ?
C22 C27 H27 119.9(12) . . ?
C33 C28 C29 118.5(11) . . ?
C33 C28 P1 122.7(9) . . ?
C29 C28 P1 118.8(8) . . ?
C28 C29 C30 120.7(10) . . ?
C28 C29 H29 119.6(11) . . ?
C30 C29 H29 119.6(11) . . ?
C31 C30 C29 120.8(11) . . ?
C31 C30 H30 119.6(12) . . ?
C29 C30 H30 119.6(13) . . ?
C30 C31 C32 118.4(12) . . ?
C30 C31 H31 120.4(14) . . ?
C32 C31 H31 121.2(14) . . ?
C33 C32 C31 120.6(12) . . ?
C33 C32 H32 119.3(14) . . ?
C31 C32 H32 120.1(14) . . ?
C28 C33 C32 120.9(11) . . ?
C28 C33 H33 119.7(12) . . ?
C32 C33 H33 119.4(12) . . ?
Cl1 C34 Cl3 109.0(9) . . ?
Cl1 C34 Cl2 109.7(11) . . ?
Cl3 C34 Cl2 110.1(9) . . ?
Cl1 C34 H34 109.2(13) . . ?
Cl3 C34 H34 109.0(15) . . ?
Cl2 C34 H34 109.7(12) . . ?
O111 C111 W1 174.4(10) . . ?
O141 C141 Ir4 131.6(9) . . ?
O141 C141 W1 146.2(9) . . ?
Ir4 C141 W1 81.9(4) . . ?
O221 C221 Ir2 178.5(11) . . ?
O222 C222 Ir2 178.6(14) . . ?
O251 C251 Ir2 138.4(9) . . ?
O251 C251 Ir5 138.7(9) . . ?
Ir2 C251 Ir5 82.9(4) . . ?
O331 C331 Ir3 178.3(12) . . ?
O332 C332 Ir3 178.4(11) . . ?
O351 C351 Ir5 140.0(9) . . ?
O351 C351 Ir3 135.2(9) . . ?
Ir5 C351 Ir3 84.5(5) . . ?
O551 C551 Ir5 177.5(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.249
_refine_diff_density_min         -2.002
_refine_diff_density_rms         0.204
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1018838'
_audit_update_record             
;
2014-08-11 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_date             13-12-15
_audit_creation_method           CRYSTALS_ver_14.40

_cell_length_a                   20.3569(3)
_cell_length_b                   13.29420(10)
_cell_length_c                   43.3524(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11732.4(2)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21 '
_symmetry_space_group_name_Hall  'P 2c -2ac'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,z+1/2
x+1/2,-y,z
-x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C60.50 H53.25 Cl3 Ir4 Mo1 O8 P2 
# Dc =      2.20 Fooo =   7288.00 Mu =     94.95 M =   3882.92
# Found Formula = C60.50 H53 Cl3 Ir4 Mo1 O8 P2 
# Dc =      2.20 FOOO =   7288.00 Mu =     94.95 M =   3882.43

_chemical_formula_sum            'C60.50 H53 Cl3 Ir4 Mo1 O8 P2'
_chemical_formula_moiety         'C59 H50 Ir4 Mo1 O8 P2 , 1.5(C1 H2 CL2)'
_chemical_compound_source        ?
_chemical_formula_weight         1941.21


_cell_measurement_reflns_used    14568
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             7288
_exptl_absorpt_coefficient_mu    9.495

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.64

# T_min was calculated from the scale factor range of 
# 8.27 to 10.72 via
# T_min = T_max x (8.27/10.72) = 0.83 x 0.772 = 0.64


_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Microsoft Office 2000'

_refine_special_details          
; 
 The asymmetric unit contains two cluster molecules and three molecules of
 dichloromethane. The Flack parameter refined to 0.491(8) indicating a 50:50 
 inversion twin. 
 Bond distance restraints were applied to the two pentamethylcyclopentadienyl 
 ligands, and the three lattice dichloromethane molecules. Anisotropic 
 displacement parameter restraints were applied to atoms C222, O222, C551, 
 O551, C881 and O881 (carbonyl ligands), and the cyclopenadienyl and 
 triphenylphosphine ligands.
;

_diffrn_ambient_temperature      200
_diffrn_reflns_number            136483
_reflns_number_total             14579
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 25871 
# Number of reflections with Friedels Law is 13602 
# Theoretical number of reflections is about 13432 


_diffrn_reflns_theta_min         2.564
_diffrn_reflns_theta_max         27.467
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.467
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_reflns_limit_h_min              0
_reflns_limit_h_max              26
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              -56
_reflns_limit_l_max              56

_oxford_diffrn_Wilson_B_factor   1.87
_oxford_diffrn_Wilson_scale      1505.90

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.13
_refine_diff_density_max         3.63


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         25863
_refine_ls_number_restraints     165
_refine_ls_number_parameters     1402
_oxford_refine_ls_R_factor_ref   0.0655
_refine_ls_wR_factor_ref         0.0964
_refine_ls_goodness_of_fit_ref   0.9286
_refine_ls_shift/su_max          0.0028474
_refine_ls_shift/su_mean         0.0000856


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        25863
_refine_ls_R_factor_all          0.0655
_refine_ls_wR_factor_all         0.0964

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13602
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_gt          0.0800

_refine_ls_abs_structure_Flack   0.491(8)
_refine_ls_abs_structure_details 'Flack (1983), 12269 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 7.55 10.5 5.80 2.15 0.367 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ir2 Ir 0.50044(3) 0.35972(4) 0.40217(3) 0.0229 1.0000 Uani . . . . . .
Ir3 Ir 0.50623(3) 0.22680(4) 0.35509(3) 0.0237 1.0000 Uani . . . . . .
Ir4 Ir 0.51235(3) 0.42265(4) 0.34044(3) 0.0244 1.0000 Uani . . . . . .
Ir5 Ir 0.57347(3) 0.18469(4) 0.40824(3) 0.0238 1.0000 Uani . . . . . .
Ir7 Ir 0.69378(3) 0.27332(4) 0.71582(3) 0.0266 1.0000 Uani . . . . . .
Ir8 Ir 0.69463(3) 0.14763(4) 0.66631(3) 0.0245 1.0000 Uani . . . . . .
Ir9 Ir 0.69181(3) 0.07511(4) 0.72634(3) 0.0253 1.0000 Uani . . . . . .
Ir10 Ir 0.62185(3) 0.32276(4) 0.66453(3) 0.0268 1.0000 Uani . . . . . .
Mo1 Mo 0.62267(6) 0.32908(9) 0.36823(4) 0.0238 1.0000 Uani . . . . . .
Mo6 Mo 0.57713(6) 0.17318(10) 0.70447(4) 0.0275 1.0000 Uani . . . . . .
Cl900 Cl 0.1228(4) 0.1030(6) 0.3013(2) 0.1046 1.0000 Uani D . . . . .
Cl902 Cl 0.2230(4) 0.2469(7) 0.3116(2) 0.1283 1.0000 Uani D U . . . .
Cl903 Cl 0.8465(7) 0.0031(12) 0.5017(4) 0.1997 1.0000 Uani D . . . . .
Cl905 Cl 0.7248(8) -0.1130(13) 0.4979(3) 0.2119 1.0000 Uani D . . . . .
Cl906 Cl 0.5420(7) 0.3609(13) 0.0717(4) 0.2041 1.0000 Uani D . . . . .
Cl908 Cl 0.6500(9) 0.5020(9) 0.0705(4) 0.2107 1.0000 Uani D . . . . .
P1 P 0.51321(19) 0.4458(3) 0.44963(9) 0.0272 1.0000 Uani . . . . . .
P2 P 0.55696(19) 0.0141(3) 0.41844(9) 0.0247 1.0000 Uani . . . . . .
P3 P 0.6752(2) 0.0647(3) 0.61891(9) 0.0291 1.0000 Uani . . . . . .
P4 P 0.6386(2) 0.4931(3) 0.65538(10) 0.0298 1.0000 Uani . . . . . .
O124 O 0.5599(5) 0.5667(7) 0.3871(2) 0.0299 1.0000 Uani . U . . . .
O134 O 0.6079(6) 0.2864(9) 0.2991(2) 0.0397 1.0000 Uani . . . . . .
O151 O 0.6661(7) 0.1052(8) 0.3571(3) 0.0475 1.0000 Uani . . . . . .
O221 O 0.5263(7) 0.0720(10) 0.3052(3) 0.0581 1.0000 Uani . . . . . .
O222 O 0.3652(5) 0.1655(9) 0.3636(3) 0.0402 1.0000 Uani . U . . . .
O331 O 0.3537(5) 0.3962(9) 0.3998(3) 0.0444 1.0000 Uani . . . . . .
O351 O 0.4364(5) 0.1804(8) 0.4362(3) 0.0387 1.0000 Uani . . . . . .
O551 O 0.6788(6) 0.1893(8) 0.4564(3) 0.0415 1.0000 Uani . U . . . .
O679 O 0.5991(6) 0.2075(9) 0.7748(3) 0.0410 1.0000 Uani . . . . . .
O689 O 0.6315(5) -0.0593(8) 0.6789(2) 0.0344 1.0000 Uani . . . . . .
O771 O 0.6763(9) 0.4241(12) 0.7668(3) 0.0687 1.0000 Uani . . . . . .
O772 O 0.8348(7) 0.3385(11) 0.7090(4) 0.0723 1.0000 Uani . . . . . .
O881 O 0.8412(6) 0.1104(10) 0.6636(3) 0.0487 1.0000 Uani . U . . . .
O1010 O 0.5136(6) 0.3268(9) 0.6173(3) 0.0487 1.0000 Uani . . . . . .
O6710 O 0.5343(7) 0.3966(9) 0.7185(3) 0.0522 1.0000 Uani . . . . . .
O8101 O 0.7573(6) 0.3310(9) 0.6339(3) 0.0489 1.0000 Uani . . . . . .
C1 C 0.6907(8) 0.4547(13) 0.3904(4) 0.0381 1.0000 Uani . . . . . .
C2 C 0.6868(7) 0.4741(13) 0.3584(4) 0.0395 1.0000 Uani . . . . . .
C3 C 0.7153(8) 0.3910(13) 0.3429(4) 0.0416 1.0000 Uani . . . . . .
C4 C 0.7339(7) 0.3204(15) 0.3657(4) 0.0448 1.0000 Uani . U . . . .
C5 C 0.7205(8) 0.3618(13) 0.3955(4) 0.0436 1.0000 Uani . U . . . .
C6 C 0.5945(8) 0.4982(12) 0.4587(3) 0.0313 1.0000 Uani . . . . . .
C7 C 0.6063(10) 0.6024(14) 0.4579(4) 0.0470 1.0000 Uani . U . . . .
C8 C 0.6695(10) 0.6392(15) 0.4629(4) 0.0499 1.0000 Uani . U . . . .
C9 C 0.7189(10) 0.5723(16) 0.4700(4) 0.0522 1.0000 Uani . U . . . .
C10 C 0.7099(9) 0.4696(15) 0.4711(4) 0.0490 1.0000 Uani . U . . . .
C11 C 0.6468(9) 0.4353(12) 0.4656(4) 0.0374 1.0000 Uani . . . . . .
C12 C 0.4909(9) 0.3741(11) 0.4842(4) 0.0336 1.0000 Uani . . . . . .
C13 C 0.5302(11) 0.3659(16) 0.5106(4) 0.0546 1.0000 Uani . . . . . .
C14 C 0.5059(11) 0.3136(16) 0.5363(4) 0.0605 1.0000 Uani . U . . . .
C15 C 0.4443(11) 0.2776(16) 0.5375(4) 0.0587 1.0000 Uani . U . . . .
C16 C 0.4050(11) 0.2851(15) 0.5114(4) 0.0605 1.0000 Uani . . . . . .
C17 C 0.4268(9) 0.3345(13) 0.4849(4) 0.0446 1.0000 Uani . . . . . .
C18 C 0.4585(7) 0.5526(9) 0.4543(3) 0.0256 1.0000 Uani . . . . . .
C19 C 0.4445(11) 0.5917(14) 0.4841(5) 0.0551 1.0000 Uani . . . . . .
C20 C 0.4033(11) 0.6760(15) 0.4870(5) 0.0600 1.0000 Uani . . . . . .
C21 C 0.3740(10) 0.7174(13) 0.4616(5) 0.0575 1.0000 Uani . . . . . .
C22 C 0.3907(10) 0.6843(14) 0.4338(5) 0.0531 1.0000 Uani . . . . . .
C23 C 0.4319(9) 0.6028(12) 0.4297(4) 0.0388 1.0000 Uani . . . . . .
C24 C 0.4708(9) 0.4151(12) 0.2920(3) 0.0399 1.0000 Uani . U . . . .
C25 C 0.4211(6) 0.4438(12) 0.3135(3) 0.0340 1.0000 Uani D U . . . .
C26 C 0.4384(7) 0.5388(11) 0.3268(3) 0.0300 1.0000 Uani . . . . . .
C27 C 0.4999(8) 0.5698(11) 0.3151(4) 0.0336 1.0000 Uani . . . . . .
C28 C 0.5218(8) 0.4923(12) 0.2934(3) 0.0331 1.0000 Uani . . . . . .
C29 C 0.4712(10) 0.3322(14) 0.2695(4) 0.0511 1.0000 Uani . U . . . .
C30 C 0.3550(7) 0.3905(14) 0.3164(4) 0.0451 1.0000 Uani D U . . . .
C31 C 0.3950(9) 0.6029(13) 0.3461(4) 0.0481 1.0000 Uani . . . . . .
C32 C 0.5344(11) 0.6681(13) 0.3207(5) 0.0604 1.0000 Uani . . . . . .
C33 C 0.5805(9) 0.5035(15) 0.2729(5) 0.0518 1.0000 Uani . . . . . .
C34 C 0.6225(7) -0.0752(12) 0.4074(4) 0.0330 1.0000 Uani . U . . . .
C35 C 0.6867(8) -0.0466(12) 0.4106(4) 0.0377 1.0000 Uani . . . . . .
C36 C 0.7384(8) -0.1112(12) 0.4055(4) 0.0410 1.0000 Uani . . . . . .
C37 C 0.7232(9) -0.2112(13) 0.3985(4) 0.0439 1.0000 Uani . . . . . .
C38 C 0.6592(8) -0.2423(11) 0.3948(4) 0.0363 1.0000 Uani . U . . . .
C39 C 0.6081(8) -0.1739(10) 0.4003(3) 0.0317 1.0000 Uani . U . . . .
C40 C 0.5457(8) -0.0196(12) 0.4593(3) 0.0321 1.0000 Uani . . . . . .
C41 C 0.5469(10) -0.1181(12) 0.4689(4) 0.0450 1.0000 Uani . . . . . .
C42 C 0.5382(13) -0.1426(15) 0.4994(4) 0.0686 1.0000 Uani . . . . . .
C43 C 0.5281(10) -0.0699(15) 0.5218(4) 0.0523 1.0000 Uani . . . . . .
C44 C 0.5237(9) 0.0307(15) 0.5123(4) 0.0495 1.0000 Uani . . . . . .
C45 C 0.5323(8) 0.0561(13) 0.4816(4) 0.0375 1.0000 Uani . . . . . .
C46 C 0.4842(8) -0.0387(11) 0.4006(4) 0.0362 1.0000 Uani . . . . . .
C47 C 0.4233(9) -0.0423(12) 0.4159(5) 0.0471 1.0000 Uani . . . . . .
C48 C 0.3682(10) -0.0799(13) 0.4006(5) 0.0560 1.0000 Uani . U . . . .
C49 C 0.3740(11) -0.1106(14) 0.3696(5) 0.0562 1.0000 Uani . U . . . .
C50 C 0.4325(10) -0.1057(13) 0.3550(5) 0.0552 1.0000 Uani . U . . . .
C51 C 0.4868(9) -0.0682(12) 0.3692(4) 0.0408 1.0000 Uani . . . . . .
C52 C 0.5025(8) 0.0548(16) 0.6828(4) 0.0477 1.0000 Uani . U . . . .
C53 C 0.5113(8) 0.0308(13) 0.7131(4) 0.0360 1.0000 Uani . . . . . .
C54 C 0.4876(8) 0.1109(14) 0.7317(5) 0.0472 1.0000 Uani . U . . . .
C55 C 0.4662(8) 0.1839(15) 0.7115(5) 0.0498 1.0000 Uani . U . . . .
C56 C 0.4746(8) 0.1516(15) 0.6819(4) 0.0468 1.0000 Uani . U . . . .
C57 C 0.7281(9) -0.0479(13) 0.6120(4) 0.0398 1.0000 Uani . . . . . .
C58 C 0.7364(14) -0.0825(17) 0.5830(5) 0.0795 1.0000 Uani . . . . . .
C59 C 0.7788(15) -0.1672(19) 0.5771(6) 0.0918 1.0000 Uani . . . . . .
C60 C 0.8054(11) -0.2143(14) 0.6022(5) 0.0596 1.0000 Uani . U . . . .
C61 C 0.7956(10) -0.1800(14) 0.6316(5) 0.0585 1.0000 Uani . U . . . .
C62 C 0.7568(10) -0.0963(12) 0.6363(5) 0.0522 1.0000 Uani . U . . . .
C63 C 0.6960(9) 0.1371(13) 0.5836(3) 0.0376 1.0000 Uani . U . . . .
C64 C 0.7592(9) 0.1790(14) 0.5824(4) 0.0451 1.0000 Uani . U . . . .
C65 C 0.7798(12) 0.2297(16) 0.5563(5) 0.0637 1.0000 Uani . . . . . .
C66 C 0.7377(12) 0.2393(16) 0.5318(4) 0.0611 1.0000 Uani . . . . . .
C67 C 0.6754(13) 0.197(2) 0.5324(4) 0.0735 1.0000 Uani . . . . . .
C68 C 0.6559(9) 0.1472(16) 0.5594(4) 0.0500 1.0000 Uani . . . . . .
C69 C 0.5919(8) 0.0154(12) 0.6113(4) 0.0354 1.0000 Uani . . . . . .
C70 C 0.5782(10) -0.0880(13) 0.6140(3) 0.0439 1.0000 Uani . . . . . .
C71 C 0.5138(11) -0.1213(17) 0.6110(5) 0.0609 1.0000 Uani . . . . . .
C72 C 0.4649(10) -0.0587(19) 0.6045(5) 0.0654 1.0000 Uani . . . . . .
C73 C 0.4775(10) 0.0435(18) 0.6014(4) 0.0589 1.0000 Uani . . . . . .
C74 C 0.5424(9) 0.0818(13) 0.6059(4) 0.0421 1.0000 Uani . . . . . .
C75 C 0.7880(8) 0.0534(11) 0.7508(4) 0.0304 1.0000 Uani . . . . . .
C76 C 0.7700(7) -0.0395(11) 0.7353(3) 0.0352 1.0000 Uani D U . . . .
C77 C 0.7101(8) -0.0747(11) 0.7480(3) 0.0305 1.0000 Uani . U . . . .
C78 C 0.6903(8) -0.0051(12) 0.7710(4) 0.0374 1.0000 Uani . U . . . .
C79 C 0.7394(8) 0.0739(12) 0.7724(3) 0.0345 1.0000 Uani . . . . . .
C80 C 0.8519(8) 0.1082(14) 0.7461(5) 0.0465 1.0000 Uani . . . . . .
C81 C 0.8135(8) -0.0974(10) 0.7131(4) 0.0390 1.0000 Uani D U . . . .
C82 C 0.6769(9) -0.1698(12) 0.7399(4) 0.0424 1.0000 Uani . . . . . .
C83 C 0.6333(10) -0.0200(15) 0.7917(4) 0.0553 1.0000 Uani . . . . . .
C84 C 0.7424(9) 0.1562(13) 0.7969(4) 0.0455 1.0000 Uani . . . . . .
C85 C 0.7160(8) 0.5420(10) 0.6719(4) 0.0360 1.0000 Uani . . . . . .
C86 C 0.7705(8) 0.5533(11) 0.6546(4) 0.0406 1.0000 Uani . . . . . .
C87 C 0.8279(9) 0.5816(13) 0.6674(7) 0.0633 1.0000 Uani . . . . . .
C88 C 0.8345(12) 0.5983(14) 0.6977(8) 0.0774 1.0000 Uani . . . . . .
C89 C 0.7788(12) 0.5891(13) 0.7169(6) 0.0637 1.0000 Uani . . . . . .
C90 C 0.7190(10) 0.5616(13) 0.7033(5) 0.0529 1.0000 Uani . . . . . .
C91 C 0.6444(8) 0.5259(11) 0.6145(4) 0.0330 1.0000 Uani . . . . . .
C92 C 0.6557(10) 0.4570(13) 0.5924(4) 0.0480 1.0000 Uani . . . . . .
C93 C 0.6614(11) 0.4861(14) 0.5609(4) 0.0536 1.0000 Uani . . . . . .
C94 C 0.6516(13) 0.5827(19) 0.5523(5) 0.0728 1.0000 Uani . . . . . .
C95 C 0.6413(13) 0.6530(17) 0.5748(6) 0.0760 1.0000 Uani . . . . . .
C96 C 0.6385(12) 0.6291(14) 0.6063(4) 0.0583 1.0000 Uani . . . . . .
C97 C 0.5759(7) 0.5784(11) 0.6680(4) 0.0307 1.0000 Uani . U . . . .
C98 C 0.5096(7) 0.5485(11) 0.6667(4) 0.0363 1.0000 Uani . U . . . .
C99 C 0.4605(8) 0.6153(12) 0.6730(5) 0.0444 1.0000 Uani . . . . . .
C100 C 0.4742(9) 0.7167(12) 0.6812(4) 0.0414 1.0000 Uani . . . . . .
C101 C 0.5392(8) 0.7459(12) 0.6835(4) 0.0404 1.0000 Uani . U . . . .
C102 C 0.5884(8) 0.6807(10) 0.6770(4) 0.0356 1.0000 Uani . U . . . .
C124 C 0.5447(7) 0.4857(10) 0.3787(4) 0.0297 1.0000 Uani . U . . . .
C134 C 0.5981(8) 0.3064(11) 0.3246(3) 0.0289 1.0000 Uani . . . . . .
C151 C 0.6398(8) 0.1731(14) 0.3684(4) 0.0431 1.0000 Uani . . . . . .
C221 C 0.5202(9) 0.1284(13) 0.3253(5) 0.0420 1.0000 Uani . . . . . .
C222 C 0.4188(7) 0.1909(11) 0.3599(3) 0.0305 1.0000 Uani . U . . . .
C331 C 0.4096(8) 0.3848(10) 0.4013(3) 0.0325 1.0000 Uani . . . . . .
C351 C 0.4801(7) 0.2168(10) 0.4241(3) 0.0280 1.0000 Uani . . . . . .
C551 C 0.6373(8) 0.1879(10) 0.4382(3) 0.0299 1.0000 Uani . U . . . .
C679 C 0.6066(9) 0.1917(13) 0.7476(4) 0.0397 1.0000 Uani . . . . . .
C689 C 0.6504(9) 0.0187(12) 0.6885(4) 0.0416 1.0000 Uani . . . . . .
C771 C 0.6813(9) 0.3673(13) 0.7470(4) 0.0378 1.0000 Uani . . . . . .
C772 C 0.7819(8) 0.3117(11) 0.7113(4) 0.0363 1.0000 Uani . . . . . .
C881 C 0.7838(8) 0.1233(12) 0.6648(4) 0.0386 1.0000 Uani . U . . . .
C901 C 0.1949(9) 0.1264(13) 0.3224(5) 0.1238 1.0000 Uani D U . . . .
C904 C 0.7674(12) -0.004(2) 0.4860(8) 0.1720 1.0000 Uani D . . . . .
C907 C 0.6015(16) 0.425(3) 0.0943(5) 0.2333 1.0000 Uani D . . . . .
C1010 C 0.5562(8) 0.3229(11) 0.6352(4) 0.0359 1.0000 Uani . . . . . .
C6710 C 0.5612(7) 0.3303(12) 0.7054(4) 0.0346 1.0000 Uani . . . . . .
C8101 C 0.7141(9) 0.2936(11) 0.6471(4) 0.0368 1.0000 Uani . . . . . .
H11 H 0.6777 0.5002 0.4062 0.0454 1.0000 Uiso R . . . . .
H21 H 0.6719 0.5345 0.3491 0.0479 1.0000 Uiso R . . . . .
H31 H 0.7241 0.3864 0.3214 0.0503 1.0000 Uiso R . . . . .
H41 H 0.7585 0.2608 0.3620 0.0535 1.0000 Uiso R . . . . .
H51 H 0.7328 0.3342 0.4149 0.0520 1.0000 Uiso R . . . . .
H71 H 0.5712 0.6477 0.4540 0.0570 1.0000 Uiso R . . . . .
H81 H 0.6786 0.7091 0.4614 0.0600 1.0000 Uiso R . . . . .
H91 H 0.7614 0.5980 0.4745 0.0627 1.0000 Uiso R . . . . .
H101 H 0.7451 0.4247 0.4753 0.0593 1.0000 Uiso R . . . . .
H111 H 0.6388 0.3650 0.4668 0.0457 1.0000 Uiso R . . . . .
H131 H 0.5728 0.3952 0.5111 0.0658 1.0000 Uiso R . . . . .
H141 H 0.5338 0.3038 0.5536 0.0724 1.0000 Uiso R . . . . .
H151 H 0.4282 0.2469 0.5558 0.0708 1.0000 Uiso R . . . . .
H161 H 0.3624 0.2558 0.5116 0.0727 1.0000 Uiso R . . . . .
H171 H 0.3986 0.3419 0.4676 0.0535 1.0000 Uiso R . . . . .
H191 H 0.4632 0.5614 0.5019 0.0662 1.0000 Uiso R . . . . .
H201 H 0.3953 0.7042 0.5068 0.0733 1.0000 Uiso R . . . . .
H211 H 0.3424 0.7695 0.4638 0.0705 1.0000 Uiso R . . . . .
H221 H 0.3734 0.7174 0.4162 0.0627 1.0000 Uiso R . . . . .
H231 H 0.4422 0.5813 0.4094 0.0464 1.0000 Uiso R . . . . .
H291 H 0.5116 0.3323 0.2585 0.0608 1.0000 Uiso R . . . . .
H292 H 0.4661 0.2698 0.2799 0.0608 1.0000 Uiso R . . . . .
H293 H 0.4359 0.3413 0.2554 0.0608 1.0000 Uiso R . . . . .
H301 H 0.3297 0.4221 0.3320 0.0536 1.0000 Uiso R . . . . .
H302 H 0.3618 0.3219 0.3216 0.0536 1.0000 Uiso R . . . . .
H303 H 0.3321 0.3948 0.2973 0.0536 1.0000 Uiso . . . . . .
H311 H 0.4184 0.6616 0.3521 0.0573 1.0000 Uiso R . . . . .
H312 H 0.3817 0.5670 0.3640 0.0573 1.0000 Uiso R . . . . .
H313 H 0.3573 0.6217 0.3346 0.0573 1.0000 Uiso R . . . . .
H321 H 0.5750 0.6688 0.3099 0.0723 1.0000 Uiso R . . . . .
H322 H 0.5423 0.6758 0.3421 0.0723 1.0000 Uiso R . . . . .
H323 H 0.5076 0.7218 0.3136 0.0723 1.0000 Uiso R . . . . .
H331 H 0.6052 0.5607 0.2790 0.0616 1.0000 Uiso R . . . . .
H332 H 0.6071 0.4450 0.2744 0.0616 1.0000 Uiso R . . . . .
H333 H 0.5664 0.5118 0.2521 0.0616 1.0000 Uiso R . . . . .
H351 H 0.6960 0.0208 0.4164 0.0448 1.0000 Uiso R . . . . .
H361 H 0.7826 -0.0888 0.4069 0.0487 1.0000 Uiso R . . . . .
H371 H 0.7578 -0.2585 0.3961 0.0517 1.0000 Uiso R . . . . .
H381 H 0.6497 -0.3093 0.3886 0.0433 1.0000 Uiso R . . . . .
H391 H 0.5636 -0.1954 0.3992 0.0389 1.0000 Uiso R . . . . .
H411 H 0.5545 -0.1699 0.4542 0.0551 1.0000 Uiso R . . . . .
H421 H 0.5391 -0.2114 0.5054 0.0793 1.0000 Uiso R . . . . .
H431 H 0.5243 -0.0879 0.5429 0.0620 1.0000 Uiso R . . . . .
H441 H 0.5140 0.0817 0.5269 0.0598 1.0000 Uiso R . . . . .
H451 H 0.5299 0.1245 0.4753 0.0439 1.0000 Uiso R . . . . .
H471 H 0.4196 -0.0188 0.4366 0.0574 1.0000 Uiso R . . . . .
H481 H 0.3272 -0.0849 0.4109 0.0672 1.0000 Uiso R . . . . .
H491 H 0.3364 -0.1346 0.3589 0.0677 1.0000 Uiso R . . . . .
H501 H 0.4359 -0.1292 0.3344 0.0667 1.0000 Uiso R . . . . .
H511 H 0.5267 -0.0615 0.3580 0.0487 1.0000 Uiso R . . . . .
H521 H 0.5108 0.0120 0.6657 0.0579 1.0000 Uiso R . . . . .
H531 H 0.5266 -0.0321 0.7206 0.0429 1.0000 Uiso R . . . . .
H541 H 0.4821 0.1103 0.7535 0.0571 1.0000 Uiso R . . . . .
H551 H 0.4434 0.2433 0.7174 0.0592 1.0000 Uiso R . . . . .
H561 H 0.4592 0.1847 0.6639 0.0568 1.0000 Uiso R . . . . .
H581 H 0.7150 -0.0498 0.5663 0.0960 1.0000 Uiso R . . . . .
H591 H 0.7880 -0.1892 0.5567 0.1120 1.0000 Uiso R . . . . .
H601 H 0.8310 -0.2732 0.5992 0.0721 1.0000 Uiso R . . . . .
H611 H 0.8154 -0.2130 0.6487 0.0714 1.0000 Uiso R . . . . .
H621 H 0.7501 -0.0716 0.6566 0.0632 1.0000 Uiso R . . . . .
H641 H 0.7880 0.1728 0.5996 0.0543 1.0000 Uiso R . . . . .
H651 H 0.8227 0.2576 0.5553 0.0775 1.0000 Uiso R . . . . .
H661 H 0.7514 0.2755 0.5140 0.0724 1.0000 Uiso R . . . . .
H671 H 0.6467 0.2012 0.5152 0.0885 1.0000 Uiso R . . . . .
H681 H 0.6129 0.1201 0.5606 0.0609 1.0000 Uiso R . . . . .
H701 H 0.6127 -0.1345 0.6178 0.0523 1.0000 Uiso R . . . . .
H711 H 0.5043 -0.1907 0.6138 0.0750 1.0000 Uiso R . . . . .
H721 H 0.4215 -0.0836 0.6019 0.0755 1.0000 Uiso R . . . . .
H731 H 0.4427 0.0882 0.5964 0.0702 1.0000 Uiso R . . . . .
H741 H 0.5506 0.1521 0.6051 0.0509 1.0000 Uiso R . . . . .
H801 H 0.8526 0.1666 0.7587 0.0563 1.0000 Uiso R . . . . .
H802 H 0.8875 0.0655 0.7516 0.0563 1.0000 Uiso R . . . . .
H803 H 0.8558 0.1271 0.7251 0.0563 1.0000 Uiso R . . . . .
H811 H 0.7907 -0.1553 0.7060 0.0462 1.0000 Uiso R . . . . .
H812 H 0.8526 -0.1174 0.7234 0.0462 1.0000 Uiso R . . . . .
H813 H 0.8245 -0.0563 0.6960 0.0462 1.0000 Uiso . . . . . .
H821 H 0.6376 -0.1755 0.7516 0.0512 1.0000 Uiso R . . . . .
H822 H 0.7051 -0.2247 0.7446 0.0512 1.0000 Uiso R . . . . .
H823 H 0.6667 -0.1706 0.7186 0.0512 1.0000 Uiso R . . . . .
H831 H 0.6297 0.0362 0.8051 0.0663 1.0000 Uiso R . . . . .
H832 H 0.6394 -0.0794 0.8036 0.0663 1.0000 Uiso R . . . . .
H833 H 0.5943 -0.0260 0.7798 0.0663 1.0000 Uiso R . . . . .
H841 H 0.7032 0.1555 0.8088 0.0546 1.0000 Uiso R . . . . .
H842 H 0.7790 0.1444 0.8101 0.0546 1.0000 Uiso R . . . . .
H843 H 0.7471 0.2200 0.7873 0.0546 1.0000 Uiso R . . . . .
H861 H 0.7687 0.5413 0.6330 0.0495 1.0000 Uiso R . . . . .
H871 H 0.8652 0.5900 0.6545 0.0764 1.0000 Uiso R . . . . .
H881 H 0.8760 0.6161 0.7061 0.0943 1.0000 Uiso R . . . . .
H891 H 0.7818 0.6014 0.7384 0.0760 1.0000 Uiso R . . . . .
H901 H 0.6805 0.5563 0.7156 0.0641 1.0000 Uiso R . . . . .
H921 H 0.6600 0.3881 0.5979 0.0601 1.0000 Uiso R . . . . .
H931 H 0.6723 0.4370 0.5457 0.0617 1.0000 Uiso R . . . . .
H941 H 0.6515 0.6011 0.5311 0.0893 1.0000 Uiso R . . . . .
H951 H 0.6362 0.7213 0.5688 0.0925 1.0000 Uiso R . . . . .
H961 H 0.6329 0.6798 0.6215 0.0714 1.0000 Uiso R . . . . .
H981 H 0.4989 0.4810 0.6616 0.0443 1.0000 Uiso R . . . . .
H991 H 0.4161 0.5936 0.6718 0.0545 1.0000 Uiso R . . . . .
H1001 H 0.4396 0.7630 0.6850 0.0502 1.0000 Uiso R . . . . .
H1011 H 0.5495 0.8127 0.6896 0.0481 1.0000 Uiso R . . . . .
H1021 H 0.6326 0.7031 0.6784 0.0433 1.0000 Uiso R . . . . .
H9011 H 0.1863 0.1252 0.3439 0.1286 1.0000 Uiso R . . . . .
H9012 H 0.2277 0.0779 0.3176 0.1286 1.0000 Uiso R . . . . .
H9041 H 0.7436 0.0518 0.4938 0.2116 1.0000 Uiso R . . . . .
H9042 H 0.7688 -0.0005 0.4641 0.2116 1.0000 Uiso R . . . . .
H9071 H 0.6232 0.3886 0.1103 0.1885 1.0000 Uiso R . . . . .
H9072 H 0.5751 0.4760 0.1032 0.1885 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.0269265(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir2 . Ir3 . 2.7023(7) yes
Ir2 . Ir4 . 2.8146(8) yes
Ir2 . Ir5 . 2.7737(7) yes
Ir2 . Mo1 . 2.9194(13) yes
Ir2 . P1 . 2.369(4) yes
Ir2 . C124 . 2.157(13) yes
Ir2 . C331 . 1.880(15) yes
Ir2 . C351 . 2.164(12) yes
Ir3 . Ir4 . 2.6830(8) yes
Ir3 . Ir5 . 2.7379(8) yes
Ir3 . Mo1 . 2.7914(13) yes
Ir3 . C134 . 2.522(15) yes
Ir3 . C221 . 1.86(2) yes
Ir3 . C222 . 1.855(15) yes
Ir4 . Mo1 . 2.8360(13) yes
Ir4 . C24 . 2.266(15) yes
Ir4 . C25 . 2.213(12) yes
Ir4 . C26 . 2.236(14) yes
Ir4 . C27 . 2.258(14) yes
Ir4 . C28 . 2.247(14) yes
Ir4 . C124 . 1.972(15) yes
Ir4 . C134 . 2.430(15) yes
Ir5 . Mo1 . 2.7743(13) yes
Ir5 . P2 . 2.335(4) yes
Ir5 . C151 . 2.197(16) yes
Ir5 . C351 . 2.066(14) yes
Ir5 . C551 . 1.836(16) yes
Ir7 . Ir8 . 2.7204(8) yes
Ir7 . Ir9 . 2.6744(8) yes
Ir7 . Ir10 . 2.7424(8) yes
Ir7 . Mo6 . 2.7666(14) yes
Ir7 . C679 . 2.496(17) yes
Ir7 . C771 . 1.856(15) yes
Ir7 . C772 . 1.875(17) yes
Ir8 . Ir9 . 2.7760(8) yes
Ir8 . Ir10 . 2.7607(8) yes
Ir8 . Mo6 . 2.9282(13) yes
Ir8 . P3 . 2.365(4) yes
Ir8 . C689 . 2.162(16) yes
Ir8 . C881 . 1.844(17) yes
Ir8 . C8101 . 2.150(14) yes
Ir9 . Mo6 . 2.8371(13) yes
Ir9 . C75 . 2.244(16) yes
Ir9 . C76 . 2.237(13) yes
Ir9 . C77 . 2.232(13) yes
Ir9 . C78 . 2.210(16) yes
Ir9 . C79 . 2.220(13) yes
Ir9 . C679 . 2.503(18) yes
Ir9 . C689 . 1.993(18) yes
Ir10 . Mo6 . 2.7894(14) yes
Ir10 . P4 . 2.324(4) yes
Ir10 . C1010 . 1.846(18) yes
Ir10 . C6710 . 2.163(16) yes
Ir10 . C8101 . 2.062(15) yes
Mo1 . C1 . 2.374(16) yes
Mo1 . C2 . 2.367(15) yes
Mo1 . C3 . 2.332(15) yes
Mo1 . C4 . 2.270(15) yes
Mo1 . C5 . 2.357(17) yes
Mo1 . C124 . 2.656(15) yes
Mo1 . C134 . 1.978(15) yes
Mo1 . C151 . 2.102(19) yes
Mo6 . C52 . 2.381(18) yes
Mo6 . C53 . 2.350(16) yes
Mo6 . C54 . 2.324(18) yes
Mo6 . C55 . 2.282(16) yes
Mo6 . C56 . 2.322(15) yes
Mo6 . C679 . 1.980(17) yes
Mo6 . C689 . 2.631(18) yes
Mo6 . C6710 . 2.115(16) yes
Cl900 . C901 . 1.758(10) yes
Cl902 . C901 . 1.763(10) yes
Cl903 . C904 . 1.752(10) yes
Cl905 . C904 . 1.764(10) yes
Cl906 . C907 . 1.774(10) yes
Cl908 . C907 . 1.760(10) yes
P1 . C6 . 1.837(16) yes
P1 . C12 . 1.835(17) yes
P1 . C18 . 1.814(14) yes
P2 . C34 . 1.850(16) yes
P2 . C40 . 1.841(15) yes
P2 . C46 . 1.813(16) yes
P3 . C57 . 1.869(18) yes
P3 . C63 . 1.856(16) yes
P3 . C69 . 1.847(17) yes
P4 . C85 . 1.848(16) yes
P4 . C91 . 1.828(16) yes
P4 . C97 . 1.794(15) yes
O124 . C124 . 1.178(17) yes
O134 . C134 . 1.157(17) yes
O151 . C151 . 1.16(2) yes
O221 . C221 . 1.15(2) yes
O222 . C222 . 1.153(18) yes
O331 . C331 . 1.149(17) yes
O351 . C351 . 1.141(16) yes
O551 . C551 . 1.160(19) yes
O679 . C679 . 1.206(19) yes
O689 . C689 . 1.181(19) yes
O771 . C771 . 1.15(2) yes
O772 . C772 . 1.14(2) yes
O881 . C881 . 1.183(19) yes
O1010 . C1010 . 1.16(2) yes
O6710 . C6710 . 1.182(18) yes
O8101 . C8101 . 1.160(18) yes
C1 . C2 . 1.41(3) yes
C1 . C5 . 1.39(2) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.42(2) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.42(2) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.43(3) yes
C4 . H41 . 0.950 no
C5 . H51 . 0.950 no
C6 . C7 . 1.41(2) yes
C6 . C11 . 1.39(2) yes
C7 . C8 . 1.39(3) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.38(3) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.38(3) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.38(2) yes
C10 . H101 . 0.950 no
C11 . H111 . 0.950 no
C12 . C13 . 1.40(2) yes
C12 . C17 . 1.41(2) yes
C13 . C14 . 1.41(3) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.34(3) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.39(3) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.40(2) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . C19 . 1.42(2) yes
C18 . C23 . 1.37(2) yes
C19 . C20 . 1.41(2) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.37(3) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.33(3) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.38(2) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C24 . C25 . 1.43(2) yes
C24 . C28 . 1.46(2) yes
C24 . C29 . 1.47(2) yes
C25 . C26 . 1.43(2) yes
C25 . C30 . 1.526(9) yes
C26 . C27 . 1.41(2) yes
C26 . C31 . 1.49(2) yes
C27 . C28 . 1.46(2) yes
C27 . C32 . 1.50(2) yes
C28 . C33 . 1.50(2) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . C35 . 1.37(2) yes
C34 . C39 . 1.38(2) yes
C35 . C36 . 1.38(2) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.40(2) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.38(2) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.40(2) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
C40 . C41 . 1.37(2) yes
C40 . C45 . 1.42(2) yes
C41 . C42 . 1.37(2) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.38(3) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.40(3) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.38(2) yes
C44 . H441 . 0.950 no
C45 . H451 . 0.950 no
C46 . C47 . 1.41(2) yes
C46 . C51 . 1.42(2) yes
C47 . C48 . 1.40(3) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.41(3) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.35(3) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.36(2) yes
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C52 . C53 . 1.37(2) yes
C52 . C56 . 1.41(3) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.42(2) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.38(3) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.36(3) yes
C55 . H551 . 0.950 no
C56 . H561 . 0.950 no
C57 . C58 . 1.35(2) yes
C57 . C62 . 1.36(3) yes
C58 . C59 . 1.44(3) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.37(3) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.37(3) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.38(2) yes
C61 . H611 . 0.950 no
C62 . H621 . 0.950 no
C63 . C64 . 1.40(2) yes
C63 . C68 . 1.33(2) yes
C64 . C65 . 1.38(3) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.37(3) yes
C65 . H651 . 0.950 no
C66 . C67 . 1.39(3) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.40(3) yes
C67 . H671 . 0.950 no
C68 . H681 . 0.950 no
C69 . C70 . 1.41(2) yes
C69 . C74 . 1.36(2) yes
C70 . C71 . 1.39(3) yes
C70 . H701 . 0.950 no
C71 . C72 . 1.33(3) yes
C71 . H711 . 0.950 no
C72 . C73 . 1.39(3) yes
C72 . H721 . 0.950 no
C73 . C74 . 1.43(3) yes
C73 . H731 . 0.950 no
C74 . H741 . 0.950 no
C75 . C76 . 1.45(2) yes
C75 . C79 . 1.39(2) yes
C75 . C80 . 1.50(2) yes
C76 . C77 . 1.42(2) yes
C76 . C81 . 1.520(9) yes
C77 . C78 . 1.42(2) yes
C77 . C82 . 1.48(2) yes
C78 . C79 . 1.45(2) yes
C78 . C83 . 1.48(2) yes
C79 . C84 . 1.53(2) yes
C80 . H801 . 0.950 no
C80 . H802 . 0.950 no
C80 . H803 . 0.950 no
C81 . H811 . 0.950 no
C81 . H812 . 0.950 no
C81 . H813 . 0.946 no
C82 . H821 . 0.950 no
C82 . H822 . 0.950 no
C82 . H823 . 0.950 no
C83 . H831 . 0.950 no
C83 . H832 . 0.950 no
C83 . H833 . 0.950 no
C84 . H841 . 0.950 no
C84 . H842 . 0.950 no
C84 . H843 . 0.950 no
C85 . C86 . 1.35(2) yes
C85 . C90 . 1.39(3) yes
C86 . C87 . 1.35(3) yes
C86 . H861 . 0.950 no
C87 . C88 . 1.34(4) yes
C87 . H871 . 0.950 no
C88 . C89 . 1.41(3) yes
C88 . H881 . 0.950 no
C89 . C90 . 1.40(3) yes
C89 . H891 . 0.950 no
C90 . H901 . 0.950 no
C91 . C92 . 1.35(2) yes
C91 . C96 . 1.42(2) yes
C92 . C93 . 1.43(3) yes
C92 . H921 . 0.950 no
C93 . C94 . 1.35(3) yes
C93 . H931 . 0.950 no
C94 . C95 . 1.37(3) yes
C94 . H941 . 0.950 no
C95 . C96 . 1.40(3) yes
C95 . H951 . 0.950 no
C96 . H961 . 0.950 no
C97 . C98 . 1.41(2) yes
C97 . C102 . 1.437(19) yes
C98 . C99 . 1.36(2) yes
C98 . H981 . 0.950 no
C99 . C100 . 1.42(2) yes
C99 . H991 . 0.950 no
C100 . C101 . 1.38(2) yes
C100 . H1001 . 0.950 no
C101 . C102 . 1.35(2) yes
C101 . H1011 . 0.950 no
C102 . H1021 . 0.950 no
C901 . H9011 . 0.950 no
C901 . H9012 . 0.950 no
C904 . H9041 . 0.950 no
C904 . H9042 . 0.950 no
C907 . H9071 . 0.950 no
C907 . H9072 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ir3 . Ir2 . Ir4 . 58.16(2) yes
Ir3 . Ir2 . Ir5 . 59.980(19) yes
Ir4 . Ir2 . Ir5 . 107.06(2) yes
Ir3 . Ir2 . Mo1 . 59.39(3) yes
Ir4 . Ir2 . Mo1 . 59.25(3) yes
Ir5 . Ir2 . Mo1 . 58.26(3) yes
Ir3 . Ir2 . P1 . 165.30(9) yes
Ir4 . Ir2 . P1 . 132.28(10) yes
Ir5 . Ir2 . P1 . 105.32(9) yes
Mo1 . Ir2 . P1 . 114.31(10) yes
Ir3 . Ir2 . C124 . 97.6(4) yes
Ir4 . Ir2 . C124 . 44.3(4) yes
Ir5 . Ir2 . C124 . 118.2(4) yes
Mo1 . Ir2 . C124 . 60.9(4) yes
P1 . Ir2 . C124 . 89.3(4) yes
Ir3 . Ir2 . C331 . 98.2(5) yes
Ir4 . Ir2 . C331 . 90.7(4) yes
Ir5 . Ir2 . C331 . 132.7(4) yes
Mo1 . Ir2 . C331 . 148.5(5) yes
P1 . Ir2 . C331 . 92.3(5) yes
Ir3 . Ir2 . C351 . 76.4(4) yes
Ir4 . Ir2 . C351 . 134.0(4) yes
Ir5 . Ir2 . C351 . 47.5(4) yes
Mo1 . Ir2 . C351 . 105.2(4) yes
P1 . Ir2 . C351 . 93.7(4) yes
C124 . Ir2 . C331 . 105.3(6) yes
C124 . Ir2 . C351 . 165.6(6) yes
C331 . Ir2 . C351 . 88.7(6) yes
Ir2 . Ir3 . Ir4 . 63.02(2) yes
Ir2 . Ir3 . Ir5 . 61.30(2) yes
Ir4 . Ir3 . Ir5 . 111.99(2) yes
Ir2 . Ir3 . Mo1 . 64.18(3) yes
Ir4 . Ir3 . Mo1 . 62.36(3) yes
Ir5 . Ir3 . Mo1 . 60.22(3) yes
Ir2 . Ir3 . C134 . 98.8(3) yes
Ir4 . Ir3 . C134 . 55.6(3) yes
Ir5 . Ir3 . C134 . 99.0(4) yes
Mo1 . Ir3 . C134 . 43.3(3) yes
Ir2 . Ir3 . C221 . 172.3(5) yes
Ir4 . Ir3 . C221 . 120.7(5) yes
Ir5 . Ir3 . C221 . 111.4(5) yes
Mo1 . Ir3 . C221 . 110.8(5) yes
C134 . Ir3 . C221 . 79.5(6) yes
Ir2 . Ir3 . C222 . 92.4(5) yes
Ir4 . Ir3 . C222 . 108.7(4) yes
Ir5 . Ir3 . C222 . 109.4(5) yes
Mo1 . Ir3 . C222 . 156.5(5) yes
C134 . Ir3 . C222 . 151.5(6) yes
C221 . Ir3 . C222 . 92.5(7) yes
Ir2 . Ir4 . Ir3 . 58.825(19) yes
Ir2 . Ir4 . Mo1 . 62.21(3) yes
Ir3 . Ir4 . Mo1 . 60.69(3) yes
Ir2 . Ir4 . C24 . 146.7(5) yes
Ir3 . Ir4 . C24 . 99.2(4) yes
Mo1 . Ir4 . C24 . 132.0(4) yes
Ir2 . Ir4 . C25 . 117.9(4) yes
Ir3 . Ir4 . C25 . 102.1(4) yes
Mo1 . Ir4 . C25 . 160.9(4) yes
C24 . Ir4 . C25 . 37.1(6) yes
Ir2 . Ir4 . C26 . 113.4(4) yes
Ir3 . Ir4 . C26 . 134.5(4) yes
Mo1 . Ir4 . C26 . 161.5(4) yes
C24 . Ir4 . C26 . 62.3(6) yes
C25 . Ir4 . C26 . 37.6(6) yes
Ir2 . Ir4 . C27 . 135.3(5) yes
Ir3 . Ir4 . C27 . 161.9(4) yes
Mo1 . Ir4 . C27 . 132.5(4) yes
C24 . Ir4 . C27 . 62.9(6) yes
C25 . Ir4 . C27 . 62.5(5) yes
Ir2 . Ir4 . C28 . 173.0(4) yes
Ir3 . Ir4 . C28 . 128.2(4) yes
Mo1 . Ir4 . C28 . 119.9(4) yes
C24 . Ir4 . C28 . 37.8(6) yes
C25 . Ir4 . C28 . 62.6(6) yes
Ir2 . Ir4 . C124 . 49.9(4) yes
Ir3 . Ir4 . C124 . 103.2(4) yes
Mo1 . Ir4 . C124 . 64.2(4) yes
C24 . Ir4 . C124 . 157.4(6) yes
C25 . Ir4 . C124 . 132.1(6) yes
Ir2 . Ir4 . C134 . 98.1(3) yes
Ir3 . Ir4 . C134 . 58.9(3) yes
Mo1 . Ir4 . C134 . 43.3(4) yes
C24 . Ir4 . C134 . 88.8(6) yes
C25 . Ir4 . C134 . 122.3(6) yes
C26 . Ir4 . C27 . 36.7(6) yes
C26 . Ir4 . C28 . 62.2(6) yes
C27 . Ir4 . C28 . 37.9(6) yes
C26 . Ir4 . C124 . 98.8(6) yes
C27 . Ir4 . C124 . 94.6(6) yes
C28 . Ir4 . C124 . 124.0(6) yes
C26 . Ir4 . C134 . 148.1(5) yes
C27 . Ir4 . C134 . 119.6(6) yes
C28 . Ir4 . C134 . 86.8(5) yes
C124 . Ir4 . C134 . 105.5(6) yes
Ir2 . Ir5 . Ir3 . 58.715(19) yes
Ir2 . Ir5 . Mo1 . 63.50(3) yes
Ir3 . Ir5 . Mo1 . 60.85(3) yes
Ir2 . Ir5 . P2 . 139.08(10) yes
Ir3 . Ir5 . P2 . 106.62(9) yes
Mo1 . Ir5 . P2 . 147.39(10) yes
Ir2 . Ir5 . C151 . 108.3(5) yes
Ir3 . Ir5 . C151 . 70.1(5) yes
Mo1 . Ir5 . C151 . 48.3(5) yes
P2 . Ir5 . C151 . 99.7(5) yes
Ir2 . Ir5 . C351 . 50.6(3) yes
Ir3 . Ir5 . C351 . 77.1(4) yes
Mo1 . Ir5 . C351 . 113.4(3) yes
P2 . Ir5 . C351 . 90.3(4) yes
C151 . Ir5 . C351 . 147.2(7) yes
Ir2 . Ir5 . C551 . 115.3(4) yes
Ir3 . Ir5 . C551 . 160.6(5) yes
Mo1 . Ir5 . C551 . 99.8(5) yes
P2 . Ir5 . C551 . 89.5(4) yes
C151 . Ir5 . C551 . 97.0(7) yes
C351 . Ir5 . C551 . 114.3(6) yes
Ir8 . Ir7 . Ir9 . 61.93(2) yes
Ir8 . Ir7 . Ir10 . 60.71(2) yes
Ir9 . Ir7 . Ir10 . 111.49(3) yes
Ir8 . Ir7 . Mo6 . 64.50(3) yes
Ir9 . Ir7 . Mo6 . 62.83(3) yes
Ir10 . Ir7 . Mo6 . 60.84(3) yes
Ir8 . Ir7 . C679 . 100.0(4) yes
Ir9 . Ir7 . C679 . 57.8(4) yes
Ir10 . Ir7 . C679 . 99.9(4) yes
Mo6 . Ir7 . C679 . 43.8(4) yes
Ir8 . Ir7 . C771 . 171.0(6) yes
Ir9 . Ir7 . C771 . 122.5(5) yes
Ir10 . Ir7 . C771 . 110.8(6) yes
Mo6 . Ir7 . C771 . 109.6(5) yes
C679 . Ir7 . C771 . 78.1(7) yes
Ir8 . Ir7 . C772 . 94.5(5) yes
Ir9 . Ir7 . C772 . 107.5(5) yes
Ir10 . Ir7 . C772 . 111.1(5) yes
Mo6 . Ir7 . C772 . 158.9(5) yes
C679 . Ir7 . C772 . 148.9(6) yes
C771 . Ir7 . C772 . 91.4(7) yes
Ir7 . Ir8 . Ir9 . 58.22(2) yes
Ir7 . Ir8 . Ir10 . 60.04(2) yes
Ir9 . Ir8 . Ir10 . 107.93(3) yes
Ir7 . Ir8 . Mo6 . 58.51(3) yes
Ir9 . Ir8 . Mo6 . 59.58(3) yes
Ir10 . Ir8 . Mo6 . 58.63(3) yes
Ir7 . Ir8 . P3 . 166.11(10) yes
Ir9 . Ir8 . P3 . 130.49(10) yes
Ir10 . Ir8 . P3 . 106.20(10) yes
Mo6 . Ir8 . P3 . 114.10(11) yes
Ir7 . Ir8 . C689 . 97.7(5) yes
Ir9 . Ir8 . C689 . 45.5(5) yes
Ir10 . Ir8 . C689 . 117.2(5) yes
Mo6 . Ir8 . C689 . 60.0(5) yes
P3 . Ir8 . C689 . 86.9(5) yes
Ir7 . Ir8 . C881 . 98.1(5) yes
Ir9 . Ir8 . C881 . 89.6(5) yes
Ir10 . Ir8 . C881 . 132.5(5) yes
Mo6 . Ir8 . C881 . 147.5(5) yes
P3 . Ir8 . C881 . 93.0(5) yes
Ir7 . Ir8 . C8101 . 75.7(4) yes
Ir9 . Ir8 . C8101 . 132.9(5) yes
Ir10 . Ir8 . C8101 . 47.7(4) yes
Mo6 . Ir8 . C8101 . 105.4(4) yes
P3 . Ir8 . C8101 . 96.6(5) yes
C689 . Ir8 . C881 . 106.6(7) yes
C689 . Ir8 . C8101 . 164.9(6) yes
C881 . Ir8 . C8101 . 87.9(7) yes
Ir8 . Ir9 . Ir7 . 59.85(2) yes
Ir8 . Ir9 . Mo6 . 62.88(3) yes
Ir7 . Ir9 . Mo6 . 60.18(3) yes
Ir8 . Ir9 . C75 . 118.0(4) yes
Ir7 . Ir9 . C75 . 101.2(4) yes
Mo6 . Ir9 . C75 . 159.2(4) yes
Ir8 . Ir9 . C76 . 112.7(4) yes
Ir7 . Ir9 . C76 . 133.6(4) yes
Mo6 . Ir9 . C76 . 163.0(4) yes
C75 . Ir9 . C76 . 37.8(5) yes
Ir8 . Ir9 . C77 . 134.4(4) yes
Ir7 . Ir9 . C77 . 161.4(4) yes
Mo6 . Ir9 . C77 . 133.4(4) yes
C75 . Ir9 . C77 . 62.7(6) yes
C76 . Ir9 . C77 . 36.9(6) yes
Ir8 . Ir9 . C78 . 171.5(4) yes
Ir7 . Ir9 . C78 . 128.7(4) yes
Mo6 . Ir9 . C78 . 120.2(4) yes
C75 . Ir9 . C78 . 62.4(6) yes
C76 . Ir9 . C78 . 61.9(6) yes
Ir8 . Ir9 . C79 . 146.8(4) yes
Ir7 . Ir9 . C79 . 98.9(4) yes
Mo6 . Ir9 . C79 . 131.5(4) yes
C75 . Ir9 . C79 . 36.3(6) yes
C76 . Ir9 . C79 . 61.8(6) yes
Ir8 . Ir9 . C679 . 98.3(4) yes
Ir7 . Ir9 . C679 . 57.5(4) yes
Mo6 . Ir9 . C679 . 43.0(4) yes
C75 . Ir9 . C679 . 120.7(6) yes
C76 . Ir9 . C679 . 148.3(5) yes
Ir8 . Ir9 . C689 . 50.7(4) yes
Ir7 . Ir9 . C689 . 103.7(5) yes
Mo6 . Ir9 . C689 . 63.2(5) yes
C75 . Ir9 . C689 . 135.2(7) yes
C76 . Ir9 . C689 . 100.9(6) yes
C77 . Ir9 . C78 . 37.3(6) yes
C77 . Ir9 . C79 . 62.8(6) yes
C78 . Ir9 . C79 . 38.2(6) yes
C77 . Ir9 . C679 . 120.9(6) yes
C78 . Ir9 . C679 . 88.0(6) yes
C79 . Ir9 . C679 . 88.6(6) yes
C77 . Ir9 . C689 . 94.6(6) yes
C78 . Ir9 . C689 . 122.3(6) yes
C79 . Ir9 . C689 . 157.4(6) yes
C679 . Ir9 . C689 . 104.1(7) yes
Ir8 . Ir10 . Ir7 . 59.25(2) yes
Ir8 . Ir10 . Mo6 . 63.68(3) yes
Ir7 . Ir10 . Mo6 . 60.01(3) yes
Ir8 . Ir10 . P4 . 138.38(10) yes
Ir7 . Ir10 . P4 . 107.07(11) yes
Mo6 . Ir10 . P4 . 148.05(11) yes
Ir8 . Ir10 . C1010 . 114.1(5) yes
Ir7 . Ir10 . C1010 . 161.1(5) yes
Mo6 . Ir10 . C1010 . 101.1(5) yes
P4 . Ir10 . C1010 . 89.3(5) yes
Ir8 . Ir10 . C6710 . 108.8(4) yes
Ir7 . Ir10 . C6710 . 69.6(4) yes
Mo6 . Ir10 . C6710 . 48.6(4) yes
P4 . Ir10 . C6710 . 100.3(4) yes
C1010 . Ir10 . C6710 . 98.7(7) yes
Ir8 . Ir10 . C8101 . 50.4(4) yes
Ir7 . Ir10 . C8101 . 76.5(5) yes
Mo6 . Ir10 . C8101 . 113.0(4) yes
P4 . Ir10 . C8101 . 89.2(4) yes
C1010 . Ir10 . C8101 . 114.0(7) yes
C6710 . Ir10 . C8101 . 146.0(6) yes
Ir2 . Mo1 . Ir4 . 58.53(3) yes
Ir2 . Mo1 . Ir3 . 56.43(3) yes
Ir4 . Mo1 . Ir3 . 56.94(3) yes
Ir2 . Mo1 . Ir5 . 58.24(3) yes
Ir4 . Mo1 . Ir5 . 106.45(4) yes
Ir3 . Mo1 . Ir5 . 58.93(3) yes
Ir2 . Mo1 . C1 . 101.2(4) yes
Ir4 . Mo1 . C1 . 109.0(4) yes
Ir3 . Mo1 . C1 . 157.1(4) yes
Ir5 . Mo1 . C1 . 116.3(4) yes
Ir2 . Mo1 . C2 . 116.6(4) yes
Ir4 . Mo1 . C2 . 90.2(4) yes
Ir3 . Mo1 . C2 . 146.0(4) yes
Ir5 . Mo1 . C2 . 151.0(5) yes
C1 . Mo1 . C2 . 34.7(6) yes
Ir2 . Mo1 . C3 . 151.3(4) yes
Ir4 . Mo1 . C3 . 106.6(5) yes
Ir3 . Mo1 . C3 . 139.7(4) yes
Ir5 . Mo1 . C3 . 146.2(5) yes
C1 . Mo1 . C3 . 58.1(6) yes
Ir2 . Mo1 . C4 . 151.8(5) yes
Ir4 . Mo1 . C4 . 142.4(5) yes
Ir3 . Mo1 . C4 . 144.3(5) yes
Ir5 . Mo1 . C4 . 110.8(5) yes
C1 . Mo1 . C4 . 58.2(6) yes
Ir2 . Mo1 . C5 . 116.2(4) yes
Ir4 . Mo1 . C5 . 143.3(4) yes
Ir3 . Mo1 . C5 . 155.5(4) yes
Ir5 . Mo1 . C5 . 96.8(4) yes
C1 . Mo1 . C5 . 34.2(6) yes
Ir2 . Mo1 . C124 . 45.2(3) yes
Ir4 . Mo1 . C124 . 41.9(3) yes
Ir3 . Mo1 . C124 . 84.8(3) yes
Ir5 . Mo1 . C124 . 102.7(3) yes
C1 . Mo1 . C124 . 74.2(5) yes
Ir2 . Mo1 . C134 . 106.7(5) yes
Ir4 . Mo1 . C134 . 57.4(4) yes
Ir3 . Mo1 . C134 . 61.0(4) yes
Ir5 . Mo1 . C134 . 113.6(4) yes
C1 . Mo1 . C134 . 130.0(6) yes
Ir2 . Mo1 . C151 . 106.1(4) yes
Ir4 . Mo1 . C151 . 124.4(5) yes
Ir3 . Mo1 . C151 . 70.2(5) yes
Ir5 . Mo1 . C151 . 51.3(4) yes
C1 . Mo1 . C151 . 126.6(7) yes
C2 . Mo1 . C3 . 35.1(6) yes
C2 . Mo1 . C4 . 58.8(6) yes
C3 . Mo1 . C4 . 35.8(6) yes
C2 . Mo1 . C5 . 58.2(6) yes
C3 . Mo1 . C5 . 59.2(6) yes
C4 . Mo1 . C5 . 36.0(6) yes
C2 . Mo1 . C124 . 73.8(5) yes
C3 . Mo1 . C124 . 106.7(5) yes
C4 . Mo1 . C124 . 130.1(6) yes
C5 . Mo1 . C124 . 105.9(5) yes
C2 . Mo1 . C134 . 95.3(6) yes
C3 . Mo1 . C134 . 79.0(6) yes
C4 . Mo1 . C134 . 101.5(7) yes
C5 . Mo1 . C134 . 136.2(6) yes
C124 . Mo1 . C134 . 97.6(6) yes
C2 . Mo1 . C151 . 135.4(6) yes
C3 . Mo1 . C151 . 102.5(6) yes
C4 . Mo1 . C151 . 77.6(7) yes
C5 . Mo1 . C151 . 92.3(7) yes
C124 . Mo1 . C151 . 150.6(5) yes
C134 . Mo1 . C151 . 84.0(7) yes
Ir8 . Mo6 . Ir9 . 57.54(3) yes
Ir8 . Mo6 . Ir10 . 57.68(3) yes
Ir9 . Mo6 . Ir10 . 105.45(4) yes
Ir8 . Mo6 . Ir7 . 56.99(3) yes
Ir9 . Mo6 . Ir7 . 57.00(3) yes
Ir10 . Mo6 . Ir7 . 59.15(3) yes
Ir8 . Mo6 . C52 . 102.8(5) yes
Ir9 . Mo6 . C52 . 110.7(5) yes
Ir10 . Mo6 . C52 . 115.8(5) yes
Ir7 . Mo6 . C52 . 159.4(5) yes
Ir8 . Mo6 . C53 . 117.6(4) yes
Ir9 . Mo6 . C53 . 92.6(4) yes
Ir10 . Mo6 . C53 . 149.3(4) yes
Ir7 . Mo6 . C53 . 148.1(4) yes
C52 . Mo6 . C53 . 33.6(6) yes
Ir8 . Mo6 . C54 . 152.4(4) yes
Ir9 . Mo6 . C54 . 108.2(4) yes
Ir10 . Mo6 . C54 . 145.6(4) yes
Ir7 . Mo6 . C54 . 139.0(5) yes
C52 . Mo6 . C54 . 57.6(7) yes
Ir8 . Mo6 . C55 . 153.0(5) yes
Ir9 . Mo6 . C55 . 142.9(5) yes
Ir10 . Mo6 . C55 . 111.2(5) yes
Ir7 . Mo6 . C55 . 142.7(5) yes
C52 . Mo6 . C55 . 57.5(7) yes
Ir8 . Mo6 . C56 . 118.8(5) yes
Ir9 . Mo6 . C56 . 145.4(5) yes
Ir10 . Mo6 . C56 . 96.9(4) yes
Ir7 . Mo6 . C56 . 154.9(5) yes
C52 . Mo6 . C56 . 34.8(7) yes
Ir8 . Mo6 . C679 . 107.5(5) yes
Ir9 . Mo6 . C679 . 59.5(5) yes
Ir10 . Mo6 . C679 . 113.5(5) yes
Ir7 . Mo6 . C679 . 60.8(5) yes
C52 . Mo6 . C679 . 130.4(7) yes
Ir8 . Mo6 . C689 . 45.4(3) yes
Ir9 . Mo6 . C689 . 42.5(4) yes
Ir10 . Mo6 . C689 . 102.0(4) yes
Ir7 . Mo6 . C689 . 86.3(4) yes
C52 . Mo6 . C689 . 75.0(6) yes
Ir8 . Mo6 . C6710 . 104.5(4) yes
Ir9 . Mo6 . C6710 . 125.0(4) yes
Ir10 . Mo6 . C6710 . 50.1(4) yes
Ir7 . Mo6 . C6710 . 69.7(4) yes
C52 . Mo6 . C6710 . 124.3(7) yes
C53 . Mo6 . C54 . 35.3(6) yes
C53 . Mo6 . C55 . 57.6(6) yes
C54 . Mo6 . C55 . 34.8(6) yes
C53 . Mo6 . C56 . 57.0(6) yes
C54 . Mo6 . C56 . 57.7(7) yes
C55 . Mo6 . C56 . 34.5(7) yes
C53 . Mo6 . C679 . 97.0(6) yes
C54 . Mo6 . C679 . 78.6(7) yes
C55 . Mo6 . C679 . 99.5(7) yes
C56 . Mo6 . C679 . 133.3(7) yes
C53 . Mo6 . C689 . 74.7(5) yes
C54 . Mo6 . C689 . 107.5(6) yes
C55 . Mo6 . C689 . 130.1(6) yes
C56 . Mo6 . C689 . 107.6(6) yes
C679 . Mo6 . C689 . 100.1(6) yes
C53 . Mo6 . C6710 . 134.8(6) yes
C54 . Mo6 . C6710 . 102.8(6) yes
C55 . Mo6 . C6710 . 77.5(6) yes
C56 . Mo6 . C6710 . 89.6(7) yes
C679 . Mo6 . C6710 . 84.5(7) yes
C689 . Mo6 . C6710 . 149.7(5) yes
Ir2 . P1 . C6 . 117.9(5) yes
Ir2 . P1 . C12 . 115.6(5) yes
C6 . P1 . C12 . 104.2(7) yes
Ir2 . P1 . C18 . 114.0(5) yes
C6 . P1 . C18 . 103.4(7) yes
C12 . P1 . C18 . 99.4(7) yes
Ir5 . P2 . C34 . 118.1(5) yes
Ir5 . P2 . C40 . 115.9(5) yes
C34 . P2 . C40 . 100.5(7) yes
Ir5 . P2 . C46 . 114.4(5) yes
C34 . P2 . C46 . 103.4(7) yes
C40 . P2 . C46 . 102.4(8) yes
Ir8 . P3 . C57 . 114.6(6) yes
Ir8 . P3 . C63 . 115.9(6) yes
C57 . P3 . C63 . 98.7(8) yes
Ir8 . P3 . C69 . 118.3(5) yes
C57 . P3 . C69 . 102.5(8) yes
C63 . P3 . C69 . 104.2(8) yes
Ir10 . P4 . C85 . 113.7(5) yes
Ir10 . P4 . C91 . 114.1(5) yes
C85 . P4 . C91 . 103.6(8) yes
Ir10 . P4 . C97 . 117.3(5) yes
C85 . P4 . C97 . 105.4(7) yes
C91 . P4 . C97 . 101.0(7) yes
Mo1 . C1 . C2 . 72.4(9) yes
Mo1 . C1 . C5 . 72.2(10) yes
C2 . C1 . C5 . 110.0(16) yes
Mo1 . C1 . H11 . 125.2 no
C2 . C1 . H11 . 124.9 no
C5 . C1 . H11 . 124.9 no
Mo1 . C2 . C1 . 72.9(9) yes
Mo1 . C2 . C3 . 71.1(9) yes
C1 . C2 . C3 . 107.5(15) yes
Mo1 . C2 . H21 . 126.0 no
C1 . C2 . H21 . 126.2 no
C3 . C2 . H21 . 126.0 no
Mo1 . C3 . C2 . 73.8(9) yes
Mo1 . C3 . C4 . 69.7(8) yes
C2 . C3 . C4 . 107.1(16) yes
Mo1 . C3 . H31 . 126.3 no
C2 . C3 . H31 . 126.3 no
C4 . C3 . H31 . 126.3 no
Mo1 . C4 . C3 . 74.5(9) yes
Mo1 . C4 . C5 . 75.3(9) yes
C3 . C4 . C5 . 108.9(16) yes
Mo1 . C4 . H41 . 125.1 no
C3 . C4 . H41 . 125.2 no
C5 . C4 . H41 . 125.0 no
Mo1 . C5 . C4 . 68.7(9) yes
Mo1 . C5 . C1 . 73.5(10) yes
C4 . C5 . C1 . 106.3(16) yes
Mo1 . C5 . H51 . 126.6 no
C4 . C5 . H51 . 126.7 no
C1 . C5 . H51 . 126.7 no
P1 . C6 . C7 . 121.5(13) yes
P1 . C6 . C11 . 120.6(12) yes
C7 . C6 . C11 . 117.9(16) yes
C6 . C7 . C8 . 120.0(19) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 120.0 no
C7 . C8 . C9 . 118.9(18) yes
C7 . C8 . H81 . 120.8 no
C9 . C8 . H81 . 120.3 no
C8 . C9 . C10 . 123.3(18) yes
C8 . C9 . H91 . 118.6 no
C10 . C9 . H91 . 118.1 no
C9 . C10 . C11 . 116.4(17) yes
C9 . C10 . H101 . 121.8 no
C11 . C10 . H101 . 121.8 no
C6 . C11 . C10 . 123.5(16) yes
C6 . C11 . H111 . 118.3 no
C10 . C11 . H111 . 118.2 no
P1 . C12 . C13 . 124.5(14) yes
P1 . C12 . C17 . 116.3(13) yes
C13 . C12 . C17 . 118.9(16) yes
C12 . C13 . C14 . 119(2) yes
C12 . C13 . H131 . 120.6 no
C14 . C13 . H131 . 120.5 no
C13 . C14 . C15 . 122(2) yes
C13 . C14 . H141 . 118.9 no
C15 . C14 . H141 . 118.7 no
C14 . C15 . C16 . 118.7(18) yes
C14 . C15 . H151 . 120.4 no
C16 . C15 . H151 . 120.8 no
C15 . C16 . C17 . 121(2) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 119.4 no
C12 . C17 . C16 . 119.3(18) yes
C12 . C17 . H171 . 120.3 no
C16 . C17 . H171 . 120.4 no
P1 . C18 . C19 . 120.7(12) yes
P1 . C18 . C23 . 122.6(11) yes
C19 . C18 . C23 . 116.7(14) yes
C18 . C19 . C20 . 119.5(18) yes
C18 . C19 . H191 . 120.1 no
C20 . C19 . H191 . 120.3 no
C19 . C20 . C21 . 120.5(18) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 119.7 no
C20 . C21 . C22 . 119.1(16) yes
C20 . C21 . H211 . 120.5 no
C22 . C21 . H211 . 120.4 no
C21 . C22 . C23 . 122.1(18) yes
C21 . C22 . H221 . 118.9 no
C23 . C22 . H221 . 119.0 no
C22 . C23 . C18 . 121.6(15) yes
C22 . C23 . H231 . 119.2 no
C18 . C23 . H231 . 119.2 no
Ir4 . C24 . C25 . 69.4(8) yes
Ir4 . C24 . C28 . 70.4(9) yes
C25 . C24 . C28 . 106.8(13) yes
Ir4 . C24 . C29 . 130.2(11) yes
C25 . C24 . C29 . 129.5(17) yes
C28 . C24 . C29 . 123.4(16) yes
Ir4 . C25 . C24 . 73.4(8) yes
Ir4 . C25 . C26 . 72.1(7) yes
C24 . C25 . C26 . 109.0(13) yes
Ir4 . C25 . C30 . 129.6(10) yes
C24 . C25 . C30 . 123.7(15) yes
C26 . C25 . C30 . 126.3(15) yes
Ir4 . C26 . C25 . 70.4(7) yes
Ir4 . C26 . C27 . 72.5(8) yes
C25 . C26 . C27 . 109.2(13) yes
Ir4 . C26 . C31 . 130.4(11) yes
C25 . C26 . C31 . 126.0(14) yes
C27 . C26 . C31 . 124.2(15) yes
Ir4 . C27 . C26 . 70.8(8) yes
Ir4 . C27 . C28 . 70.6(8) yes
C26 . C27 . C28 . 107.3(13) yes
Ir4 . C27 . C32 . 128.4(12) yes
C26 . C27 . C32 . 127.5(17) yes
C28 . C27 . C32 . 124.9(16) yes
Ir4 . C28 . C27 . 71.5(8) yes
Ir4 . C28 . C24 . 71.8(8) yes
C27 . C28 . C24 . 107.7(13) yes
Ir4 . C28 . C33 . 130.4(13) yes
C27 . C28 . C33 . 123.7(15) yes
C24 . C28 . C33 . 127.7(15) yes
C24 . C29 . H291 . 109.5 no
C24 . C29 . H292 . 109.8 no
H291 . C29 . H292 . 109.5 no
C24 . C29 . H293 . 109.1 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C25 . C30 . H301 . 109.4 no
C25 . C30 . H302 . 109.6 no
H301 . C30 . H302 . 109.5 no
C25 . C30 . H303 . 109.4 no
H301 . C30 . H303 . 109.2 no
H302 . C30 . H303 . 109.7 no
C26 . C31 . H311 . 108.9 no
C26 . C31 . H312 . 109.9 no
H311 . C31 . H312 . 109.5 no
C26 . C31 . H313 . 109.6 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C27 . C32 . H321 . 109.6 no
C27 . C32 . H322 . 109.4 no
H321 . C32 . H322 . 109.5 no
C27 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C28 . C33 . H331 . 109.5 no
C28 . C33 . H332 . 109.4 no
H331 . C33 . H332 . 109.5 no
C28 . C33 . H333 . 109.5 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
P2 . C34 . C35 . 119.0(12) yes
P2 . C34 . C39 . 120.9(12) yes
C35 . C34 . C39 . 119.5(14) yes
C34 . C35 . C36 . 122.7(15) yes
C34 . C35 . H351 . 118.7 no
C36 . C35 . H351 . 118.6 no
C35 . C36 . C37 . 117.4(15) yes
C35 . C36 . H361 . 121.3 no
C37 . C36 . H361 . 121.4 no
C36 . C37 . C38 . 121.3(17) yes
C36 . C37 . H371 . 119.3 no
C38 . C37 . H371 . 119.4 no
C37 . C38 . C39 . 119.2(15) yes
C37 . C38 . H381 . 120.5 no
C39 . C38 . H381 . 120.3 no
C38 . C39 . C34 . 119.7(15) yes
C38 . C39 . H391 . 120.1 no
C34 . C39 . H391 . 120.2 no
P2 . C40 . C41 . 121.4(12) yes
P2 . C40 . C45 . 120.4(11) yes
C41 . C40 . C45 . 118.2(14) yes
C40 . C41 . C42 . 121.0(16) yes
C40 . C41 . H411 . 119.5 no
C42 . C41 . H411 . 119.5 no
C41 . C42 . C43 . 121.8(17) yes
C41 . C42 . H421 . 119.1 no
C43 . C42 . H421 . 119.0 no
C42 . C43 . C44 . 118.1(15) yes
C42 . C43 . H431 . 120.7 no
C44 . C43 . H431 . 121.2 no
C43 . C44 . C45 . 120.4(17) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 119.6 no
C40 . C45 . C44 . 120.3(16) yes
C40 . C45 . H451 . 119.5 no
C44 . C45 . H451 . 120.2 no
P2 . C46 . C47 . 122.1(14) yes
P2 . C46 . C51 . 119.1(13) yes
C47 . C46 . C51 . 118.5(16) yes
C46 . C47 . C48 . 119.5(19) yes
C46 . C47 . H471 . 120.2 no
C48 . C47 . H471 . 120.3 no
C47 . C48 . C49 . 120(2) yes
C47 . C48 . H481 . 120.3 no
C49 . C48 . H481 . 120.2 no
C48 . C49 . C50 . 120.4(18) yes
C48 . C49 . H491 . 119.8 no
C50 . C49 . H491 . 119.8 no
C49 . C50 . C51 . 122(2) yes
C49 . C50 . H501 . 119.3 no
C51 . C50 . H501 . 119.2 no
C46 . C51 . C50 . 120.3(19) yes
C46 . C51 . H511 . 119.7 no
C50 . C51 . H511 . 120.0 no
Mo6 . C52 . C53 . 72.0(10) yes
Mo6 . C52 . C56 . 70.3(10) yes
C53 . C52 . C56 . 107.0(18) yes
Mo6 . C52 . H521 . 126.2 no
C53 . C52 . H521 . 126.1 no
C56 . C52 . H521 . 126.8 no
Mo6 . C53 . C52 . 74.5(10) yes
Mo6 . C53 . C54 . 71.4(10) yes
C52 . C53 . C54 . 109.1(18) yes
Mo6 . C53 . H531 . 125.3 no
C52 . C53 . H531 . 125.2 no
C54 . C53 . H531 . 125.4 no
Mo6 . C54 . C53 . 73.3(10) yes
Mo6 . C54 . C55 . 70.9(10) yes
C53 . C54 . C55 . 106.0(18) yes
Mo6 . C54 . H541 . 126.8 no
C53 . C54 . H541 . 126.6 no
C55 . C54 . H541 . 126.9 no
Mo6 . C55 . C54 . 74.3(10) yes
Mo6 . C55 . C56 . 74.4(9) yes
C54 . C55 . C56 . 109.7(17) yes
Mo6 . C55 . H551 . 124.8 no
C54 . C55 . H551 . 124.8 no
C56 . C55 . H551 . 125.0 no
Mo6 . C56 . C52 . 74.9(9) yes
Mo6 . C56 . C55 . 71.2(9) yes
C52 . C56 . C55 . 108.2(16) yes
Mo6 . C56 . H561 . 126.0 no
C52 . C56 . H561 . 125.4 no
C55 . C56 . H561 . 125.9 no
P3 . C57 . C58 . 119.6(15) yes
P3 . C57 . C62 . 120.1(13) yes
C58 . C57 . C62 . 120.3(18) yes
C57 . C58 . C59 . 120(2) yes
C57 . C58 . H581 . 119.8 no
C59 . C58 . H581 . 119.8 no
C58 . C59 . C60 . 117(2) yes
C58 . C59 . H591 . 121.6 no
C60 . C59 . H591 . 121.5 no
C59 . C60 . C61 . 122.1(19) yes
C59 . C60 . H601 . 119.1 no
C61 . C60 . H601 . 118.9 no
C60 . C61 . C62 . 119(2) yes
C60 . C61 . H611 . 120.6 no
C62 . C61 . H611 . 120.2 no
C61 . C62 . C57 . 120.9(19) yes
C61 . C62 . H621 . 119.8 no
C57 . C62 . H621 . 119.3 no
P3 . C63 . C64 . 116.4(12) yes
P3 . C63 . C68 . 124.1(14) yes
C64 . C63 . C68 . 119.4(15) yes
C63 . C64 . C65 . 120.1(18) yes
C63 . C64 . H641 . 120.1 no
C65 . C64 . H641 . 119.8 no
C64 . C65 . C66 . 119(2) yes
C64 . C65 . H651 . 120.5 no
C66 . C65 . H651 . 120.1 no
C65 . C66 . C67 . 121.2(19) yes
C65 . C66 . H661 . 119.5 no
C67 . C66 . H661 . 119.3 no
C66 . C67 . C68 . 117.8(19) yes
C66 . C67 . H671 . 121.3 no
C68 . C67 . H671 . 120.9 no
C67 . C68 . C63 . 122.1(19) yes
C67 . C68 . H681 . 119.0 no
C63 . C68 . H681 . 118.9 no
P3 . C69 . C70 . 121.0(14) yes
P3 . C69 . C74 . 118.7(12) yes
C70 . C69 . C74 . 120.0(17) yes
C69 . C70 . C71 . 119.4(19) yes
C69 . C70 . H701 . 120.2 no
C71 . C70 . H701 . 120.5 no
C70 . C71 . C72 . 121.9(19) yes
C70 . C71 . H711 . 119.2 no
C72 . C71 . H711 . 118.9 no
C71 . C72 . C73 . 119.7(18) yes
C71 . C72 . H721 . 120.3 no
C73 . C72 . H721 . 120.1 no
C72 . C73 . C74 . 120(2) yes
C72 . C73 . H731 . 119.7 no
C74 . C73 . H731 . 119.9 no
C73 . C74 . C69 . 118.5(18) yes
C73 . C74 . H741 . 120.6 no
C69 . C74 . H741 . 120.9 no
Ir9 . C75 . C76 . 70.8(8) yes
Ir9 . C75 . C79 . 70.9(8) yes
C76 . C75 . C79 . 107.4(14) yes
Ir9 . C75 . C80 . 129.0(11) yes
C76 . C75 . C80 . 124.6(14) yes
C79 . C75 . C80 . 127.6(15) yes
Ir9 . C76 . C75 . 71.4(8) yes
Ir9 . C76 . C77 . 71.3(8) yes
C75 . C76 . C77 . 108.7(13) yes
Ir9 . C76 . C81 . 130.4(10) yes
C75 . C76 . C81 . 125.2(14) yes
C77 . C76 . C81 . 125.5(14) yes
Ir9 . C77 . C76 . 71.7(8) yes
Ir9 . C77 . C78 . 70.5(8) yes
C76 . C77 . C78 . 107.5(13) yes
Ir9 . C77 . C82 . 126.1(11) yes
C76 . C77 . C82 . 125.9(15) yes
C78 . C77 . C82 . 126.5(15) yes
Ir9 . C78 . C77 . 72.2(9) yes
Ir9 . C78 . C79 . 71.2(8) yes
C77 . C78 . C79 . 107.8(14) yes
Ir9 . C78 . C83 . 127.4(12) yes
C77 . C78 . C83 . 124.2(16) yes
C79 . C78 . C83 . 127.7(16) yes
Ir9 . C79 . C78 . 70.5(8) yes
Ir9 . C79 . C75 . 72.8(9) yes
C78 . C79 . C75 . 108.7(14) yes
Ir9 . C79 . C84 . 129.7(11) yes
C78 . C79 . C84 . 125.2(15) yes
C75 . C79 . C84 . 125.6(15) yes
C75 . C80 . H801 . 109.4 no
C75 . C80 . H802 . 109.8 no
H801 . C80 . H802 . 109.5 no
C75 . C80 . H803 . 109.2 no
H801 . C80 . H803 . 109.5 no
H802 . C80 . H803 . 109.5 no
C76 . C81 . H811 . 109.3 no
C76 . C81 . H812 . 109.3 no
H811 . C81 . H812 . 109.5 no
C76 . C81 . H813 . 110.0 no
H811 . C81 . H813 . 109.4 no
H812 . C81 . H813 . 109.3 no
C77 . C82 . H821 . 109.2 no
C77 . C82 . H822 . 109.4 no
H821 . C82 . H822 . 109.5 no
C77 . C82 . H823 . 109.9 no
H821 . C82 . H823 . 109.5 no
H822 . C82 . H823 . 109.5 no
C78 . C83 . H831 . 109.0 no
C78 . C83 . H832 . 109.7 no
H831 . C83 . H832 . 109.5 no
C78 . C83 . H833 . 109.6 no
H831 . C83 . H833 . 109.5 no
H832 . C83 . H833 . 109.5 no
C79 . C84 . H841 . 109.6 no
C79 . C84 . H842 . 109.2 no
H841 . C84 . H842 . 109.5 no
C79 . C84 . H843 . 109.6 no
H841 . C84 . H843 . 109.5 no
H842 . C84 . H843 . 109.5 no
P4 . C85 . C86 . 121.9(14) yes
P4 . C85 . C90 . 118.9(14) yes
C86 . C85 . C90 . 119.2(16) yes
C85 . C86 . C87 . 121(2) yes
C85 . C86 . H861 . 119.6 no
C87 . C86 . H861 . 119.2 no
C86 . C87 . C88 . 123(2) yes
C86 . C87 . H871 . 118.8 no
C88 . C87 . H871 . 118.6 no
C87 . C88 . C89 . 118.9(19) yes
C87 . C88 . H881 . 120.7 no
C89 . C88 . H881 . 120.5 no
C88 . C89 . C90 . 118(2) yes
C88 . C89 . H891 . 120.9 no
C90 . C89 . H891 . 120.9 no
C89 . C90 . C85 . 120(2) yes
C89 . C90 . H901 . 120.0 no
C85 . C90 . H901 . 120.1 no
P4 . C91 . C92 . 122.6(12) yes
P4 . C91 . C96 . 117.9(12) yes
C92 . C91 . C96 . 119.4(15) yes
C91 . C92 . C93 . 120.9(15) yes
C91 . C92 . H921 . 119.6 no
C93 . C92 . H921 . 119.5 no
C92 . C93 . C94 . 120.6(17) yes
C92 . C93 . H931 . 119.6 no
C94 . C93 . H931 . 119.7 no
C93 . C94 . C95 . 118.3(20) yes
C93 . C94 . H941 . 120.7 no
C95 . C94 . H941 . 120.9 no
C94 . C95 . C96 . 123(2) yes
C94 . C95 . H951 . 118.3 no
C96 . C95 . H951 . 118.6 no
C91 . C96 . C95 . 117.4(18) yes
C91 . C96 . H961 . 121.3 no
C95 . C96 . H961 . 121.3 no
P4 . C97 . C98 . 119.5(11) yes
P4 . C97 . C102 . 123.7(11) yes
C98 . C97 . C102 . 116.6(13) yes
C97 . C98 . C99 . 120.7(14) yes
C97 . C98 . H981 . 119.7 no
C99 . C98 . H981 . 119.5 no
C98 . C99 . C100 . 121.5(15) yes
C98 . C99 . H991 . 119.2 no
C100 . C99 . H991 . 119.2 no
C99 . C100 . C101 . 118.1(14) yes
C99 . C100 . H1001 . 120.9 no
C101 . C100 . H1001 . 121.0 no
C100 . C101 . C102 . 120.9(14) yes
C100 . C101 . H1011 . 119.5 no
C102 . C101 . H1011 . 119.6 no
C97 . C102 . C101 . 122.1(14) yes
C97 . C102 . H1021 . 118.8 no
C101 . C102 . H1021 . 119.1 no
Ir2 . C124 . Ir4 . 85.8(5) yes
Ir2 . C124 . Mo1 . 73.9(4) yes
Ir4 . C124 . Mo1 . 73.9(5) yes
Ir2 . C124 . O124 . 132.3(12) yes
Ir4 . C124 . O124 . 137.4(12) yes
Mo1 . C124 . O124 . 127.8(11) yes
Ir4 . C134 . Ir3 . 65.6(4) yes
Ir4 . C134 . Mo1 . 79.4(5) yes
Ir3 . C134 . Mo1 . 75.6(5) yes
Ir4 . C134 . O134 . 122.7(12) yes
Ir3 . C134 . O134 . 122.3(11) yes
Mo1 . C134 . O134 . 155.0(14) yes
Ir5 . C151 . Mo1 . 80.3(6) yes
Ir5 . C151 . O151 . 132.1(14) yes
Mo1 . C151 . O151 . 147.6(14) yes
Ir3 . C221 . O221 . 174.8(16) yes
Ir3 . C222 . O222 . 177.3(13) yes
Ir2 . C331 . O331 . 176.6(14) yes
Ir2 . C351 . Ir5 . 81.9(5) yes
Ir2 . C351 . O351 . 136.4(12) yes
Ir5 . C351 . O351 . 141.5(11) yes
Ir5 . C551 . O551 . 178.1(14) yes
Ir7 . C679 . Ir9 . 64.7(4) yes
Ir7 . C679 . O679 . 123.6(13) yes
Ir9 . C679 . O679 . 123.7(13) yes
Ir7 . C679 . Mo6 . 75.4(5) yes
Ir9 . C679 . Mo6 . 77.6(5) yes
O679 . C679 . Mo6 . 155.0(15) yes
Ir8 . C689 . Ir9 . 83.7(6) yes
Ir8 . C689 . Mo6 . 74.6(5) yes
Ir9 . C689 . Mo6 . 74.3(6) yes
Ir8 . C689 . O689 . 132.6(14) yes
Ir9 . C689 . O689 . 139.2(13) yes
Mo6 . C689 . O689 . 126.4(13) yes
Ir7 . C771 . O771 . 176.9(18) yes
Ir7 . C772 . O772 . 177.3(15) yes
Ir8 . C881 . O881 . 178.1(15) yes
Cl902 . C901 . Cl900 . 107.0(8) yes
Cl902 . C901 . H9011 . 109.6 no
Cl900 . C901 . H9011 . 110.8 no
Cl902 . C901 . H9012 . 109.3 no
Cl900 . C901 . H9012 . 110.6 no
H9011 . C901 . H9012 . 109.5 no
Cl905 . C904 . Cl903 . 112.5(13) yes
Cl905 . C904 . H9041 . 106.7 no
Cl903 . C904 . H9041 . 106.6 no
Cl905 . C904 . H9042 . 110.4 no
Cl903 . C904 . H9042 . 111.0 no
H9041 . C904 . H9042 . 109.5 no
Cl906 . C907 . Cl908 . 109.7(13) yes
Cl906 . C907 . H9071 . 118.5 no
Cl908 . C907 . H9071 . 117.5 no
Cl906 . C907 . H9072 . 100.3 no
Cl908 . C907 . H9072 . 97.8 no
H9071 . C907 . H9072 . 109.5 no
Ir10 . C1010 . O1010 . 176.9(14) yes
Ir10 . C6710 . Mo6 . 81.4(5) yes
Ir10 . C6710 . O6710 . 133.8(13) yes
Mo6 . C6710 . O6710 . 144.8(13) yes
Ir8 . C8101 . Ir10 . 81.9(5) yes
Ir8 . C8101 . O8101 . 135.8(13) yes
Ir10 . C8101 . O8101 . 142.3(12) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H111 . O551 . 148.1(5) 0.950 2.514 3.36(3) yes
C13 . H131 . C11 . 127.5(6) 0.950 2.538 3.21(3) yes
C23 . H231 . O124 . 125.0(4) 0.950 2.591 3.23(3) yes
C32 . H322 . O124 . 137.6(5) 0.950 2.456 3.22(3) yes
C33 . H332 . O134 . 140.0(5) 0.950 2.364 3.15(3) yes
C38 . H381 . O124 1_545 141.8(4) 0.950 2.463 3.26(3) yes
C41 . H411 . C39 . 133.5(5) 0.950 2.579 3.31(3) yes
C68 . H681 . C74 . 130.8(6) 0.950 2.484 3.19(3) yes
C74 . H741 . O1010 . 148.6(5) 0.950 2.499 3.35(3) yes
C80 . H801 . O134 2_655 158.3(5) 0.950 2.498 3.40(3) yes
C81 . H812 . C55 3_555 140.2(6) 0.950 2.530 3.32(3) yes
C82 . H823 . O689 . 139.9(5) 0.950 2.378 3.16(3) yes
C84 . H842 . O151 2_655 156.3(6) 0.950 2.385 3.28(3) yes
C96 . H961 . C102 . 134.0(5) 0.950 2.570 3.30(3) yes
C101 . H1011 . O689 1_565 138.9(5) 0.950 2.428 3.21(3) yes
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1018839'
_audit_update_record             
;
2014-08-11 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H45 Ir3 Mo2 O4'
_chemical_formula_sum            'C52 H45 Ir3 Mo2 O4'
_chemical_formula_weight         1502.36

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   34.0170(2)
_cell_length_b                   35.8002(3)
_cell_length_c                   12.72950(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15502.2(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    14693
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27

_exptl_crystal_description       lath
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8448
_exptl_absorpt_coefficient_mu    8.210


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.210
1 0 0 0.170
0 1 0 0.060
0 -1 0 0.015
0 0 1 0.020
0 0 -1 0.010


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_process_details   
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18064
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         27.50
_reflns_number_total             18064
_reflns_number_gt                14693
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Microsoft Office 2000'

_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. 

 Disordered lattice solvent could not be successfully modelled, therefore
 was removed from the refinement using PLATON SQUEEZE (details below). 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.021 0.250 0.779 822 187 ' '
2 0.020 0.750 0.185 822 188 ' '
3 0.479 0.250 0.761 822 189 ' '
4 0.520 0.750 0.207 822 189 ' '
_platon_squeeze_details          
;
;

_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)+(0.0578P)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         18064
_refine_ls_number_parameters     852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Ir2 Ir 0.426797(5) 0.035087(5) 0.096933(14) 0.02678(5) Uani 1 1 d . . .
Ir3 Ir 0.331162(5) 0.006003(5) 0.208231(14) 0.02591(5) Uani 1 1 d . . .
Ir4 Ir 0.392510(5) 0.047404(5) 0.290679(14) 0.02690(5) Uani 1 1 d . . .
Ir7 Ir 0.237901(6) 0.198685(5) 0.754614(15) 0.02897(5) Uani 1 1 d . . .
Ir8 Ir 0.188517(8) 0.2500 0.84613(2) 0.03181(7) Uani 1 2 d S . .
Mo1 Mo 0.354154(12) 0.076212(12) 0.12390(3) 0.02613(9) Uani 1 1 d . . .
Mo5 Mo 0.355223(11) 0.018994(12) -0.00207(3) 0.02612(9) Uani 1 1 d . . .
Mo6 Mo 0.195206(17) 0.2500 0.62876(5) 0.02905(13) Uani 1 2 d S . .
Mo9 Mo 0.271420(18) 0.2500 0.61087(5) 0.02860(13) Uani 1 2 d S . .
O221 O 0.49834(12) 0.07929(14) 0.1582(4) 0.0605(13) Uani 1 1 d . . .
O222 O 0.46940(12) 0.00905(12) -0.0978(3) 0.0467(10) Uani 1 1 d . . .
O331 O 0.28425(12) 0.03270(15) 0.3922(3) 0.0658(15) Uani 1 1 d . . .
O332 O 0.27110(12) -0.05573(12) 0.1890(4) 0.0567(12) Uani 1 1 d . . .
O771 O 0.17199(12) 0.14411(12) 0.7849(3) 0.0544(11) Uani 1 1 d . . .
O772 O 0.29130(14) 0.13160(13) 0.7661(4) 0.0680(14) Uani 1 1 d . . .
C1 C 0.36343(16) 0.13843(14) 0.1942(4) 0.0360(12) Uani 1 1 d . . .
H1 H 0.3845 0.1445 0.2375 0.043 Uiso 1 1 calc R . .
C2 C 0.32629(15) 0.12586(15) 0.2276(4) 0.0363(12) Uani 1 1 d . . .
H2 H 0.3187 0.1217 0.2968 0.044 Uiso 1 1 calc R . .
C3 C 0.30246(16) 0.12054(15) 0.1376(4) 0.0382(12) Uani 1 1 d . . .
H3 H 0.2763 0.1129 0.1369 0.046 Uiso 1 1 calc R . .
C4 C 0.32604(16) 0.12918(15) 0.0483(4) 0.0375(12) Uani 1 1 d . . .
H4 H 0.3181 0.1278 -0.0214 0.045 Uiso 1 1 calc R . .
C5 C 0.36315(16) 0.14014(15) 0.0835(4) 0.0381(12) Uani 1 1 d . . .
H5 H 0.3841 0.1473 0.0411 0.046 Uiso 1 1 calc R . .
C6 C 0.30920(16) -0.00761(16) -0.1220(4) 0.0404(13) Uani 1 1 d . . .
H6 H 0.2827 -0.0082 -0.1047 0.048 Uiso 1 1 calc R . .
C7 C 0.33716(16) -0.03585(16) -0.1009(4) 0.0409(13) Uani 1 1 d . . .
H7 H 0.3322 -0.0584 -0.0673 0.049 Uiso 1 1 calc R . .
C8 C 0.37401(16) -0.02366(15) -0.1398(4) 0.0360(12) Uani 1 1 d . . .
H8 H 0.3974 -0.0370 -0.1365 0.043 Uiso 1 1 calc R . .
C9 C 0.36925(16) 0.01148(16) -0.1837(4) 0.0381(12) Uani 1 1 d . . .
H9 H 0.3889 0.0260 -0.2141 0.046 Uiso 1 1 calc R . .
C10 C 0.32892(16) 0.02135(17) -0.1739(4) 0.0394(12) Uani 1 1 d . . .
H10 H 0.3175 0.0434 -0.1980 0.047 Uiso 1 1 calc R . .
C11 C 0.38034(15) 0.05810(16) 0.4691(4) 0.0361(12) Uani 1 1 d . . .
C12 C 0.38963(16) 0.09280(15) 0.4207(4) 0.0369(12) Uani 1 1 d . . .
C13 C 0.42839(16) 0.09034(16) 0.3782(4) 0.0374(12) Uani 1 1 d . . .
C14 C 0.44308(15) 0.05339(15) 0.4039(4) 0.0341(11) Uani 1 1 d . . .
C15 C 0.41311(16) 0.03408(15) 0.4604(4) 0.0347(11) Uani 1 1 d . . .
C16 C 0.34578(17) 0.0510(2) 0.5408(4) 0.0513(16) Uani 1 1 d . . .
H16A H 0.3237 0.0656 0.5177 0.077 Uiso 1 1 calc R . .
H16B H 0.3526 0.0581 0.6113 0.077 Uiso 1 1 calc R . .
H16C H 0.3391 0.0250 0.5391 0.077 Uiso 1 1 calc R . .
C17 C 0.3694(2) 0.12889(17) 0.4478(4) 0.0527(16) Uani 1 1 d . . .
H17A H 0.3722 0.1462 0.3906 0.079 Uiso 1 1 calc R . .
H17B H 0.3811 0.1393 0.5099 0.079 Uiso 1 1 calc R . .
H17C H 0.3420 0.1243 0.4603 0.079 Uiso 1 1 calc R . .
C18 C 0.45336(19) 0.12266(18) 0.3441(5) 0.0548(16) Uani 1 1 d . . .
H18A H 0.4754 0.1136 0.3046 0.082 Uiso 1 1 calc R . .
H18B H 0.4626 0.1359 0.4048 0.082 Uiso 1 1 calc R . .
H18C H 0.4381 0.1392 0.3010 0.082 Uiso 1 1 calc R . .
C19 C 0.48575(16) 0.04170(19) 0.3969(5) 0.0472(15) Uani 1 1 d . . .
H19A H 0.4874 0.0149 0.3951 0.071 Uiso 1 1 calc R . .
H19B H 0.4998 0.0509 0.4570 0.071 Uiso 1 1 calc R . .
H19C H 0.4972 0.0518 0.3341 0.071 Uiso 1 1 calc R . .
C20 C 0.41749(18) -0.00214(17) 0.5192(4) 0.0461(14) Uani 1 1 d . . .
H20A H 0.3938 -0.0165 0.5124 0.069 Uiso 1 1 calc R . .
H20B H 0.4223 0.0030 0.5921 0.069 Uiso 1 1 calc R . .
H20C H 0.4392 -0.0160 0.4907 0.069 Uiso 1 1 calc R . .
C21 C 0.41911(16) -0.03462(14) 0.2845(4) 0.0322(11) Uani 1 1 d . . .
C22 C 0.45974(16) -0.03790(16) 0.2817(4) 0.0369(12) Uani 1 1 d . . .
H22 H 0.4746 -0.0202 0.2460 0.044 Uiso 1 1 calc R . .
C23 C 0.47839(17) -0.06764(17) 0.3323(4) 0.0434(14) Uani 1 1 d . . .
H23 H 0.5057 -0.0695 0.3309 0.052 Uiso 1 1 calc R . .
C24 C 0.4563(2) -0.09453(18) 0.3846(5) 0.0540(17) Uani 1 1 d . . .
H24 H 0.4687 -0.1144 0.4184 0.065 Uiso 1 1 calc R . .
C25 C 0.41596(19) -0.09144(17) 0.3858(4) 0.0468(14) Uani 1 1 d . . .
H25 H 0.4011 -0.1093 0.4209 0.056 Uiso 1 1 calc R . .
C26 C 0.39712(16) -0.06204(15) 0.3357(4) 0.0363(12) Uani 1 1 d . . .
H26 H 0.3698 -0.0606 0.3361 0.044 Uiso 1 1 calc R . .
C27 C 0.39823(13) -0.00431(14) 0.2235(4) 0.0267(10) Uani 1 1 d . . .
C28 C 0.38489(13) -0.01447(14) 0.1173(4) 0.0261(10) Uani 1 1 d . . .
C29 C 0.39427(14) -0.05503(14) 0.0883(4) 0.0297(10) Uani 1 1 d . . .
C30 C 0.43224(14) -0.06565(14) 0.0566(4) 0.0330(11) Uani 1 1 d . . .
H30 H 0.4516 -0.0475 0.0494 0.040 Uiso 1 1 calc R . .
C31 C 0.44139(16) -0.10230(15) 0.0360(5) 0.0425(13) Uani 1 1 d . . .
H31 H 0.4666 -0.1085 0.0136 0.051 Uiso 1 1 calc R . .
C32 C 0.41324(16) -0.13008(16) 0.0484(4) 0.0430(13) Uani 1 1 d . . .
H32 H 0.4198 -0.1550 0.0372 0.052 Uiso 1 1 calc R . .
C33 C 0.37615(17) -0.12059(16) 0.0768(5) 0.0484(15) Uani 1 1 d . . .
H33 H 0.3569 -0.1389 0.0816 0.058 Uiso 1 1 calc R . .
C34 C 0.36681(17) -0.08344(15) 0.0990(4) 0.0413(13) Uani 1 1 d . . .
H34 H 0.3415 -0.0776 0.1214 0.050 Uiso 1 1 calc R . .
C35 C 0.30935(14) 0.04019(13) 0.0824(4) 0.0271(10) Uani 1 1 d . . .
C36 C 0.26707(14) 0.04703(14) 0.0621(4) 0.0302(10) Uani 1 1 d . . .
C37 C 0.23666(14) 0.03774(15) 0.1330(4) 0.0348(11) Uani 1 1 d . . .
H37 H 0.2428 0.0243 0.1933 0.042 Uiso 1 1 calc R . .
C38 C 0.19827(15) 0.04806(16) 0.1154(4) 0.0388(12) Uani 1 1 d . . .
H38 H 0.1790 0.0418 0.1642 0.047 Uiso 1 1 calc R . .
C39 C 0.18811(15) 0.06757(17) 0.0264(4) 0.0436(14) Uani 1 1 d . . .
H39 H 0.1621 0.0747 0.0153 0.052 Uiso 1 1 calc R . .
C40 C 0.21671(16) 0.07659(17) -0.0467(4) 0.0431(13) Uani 1 1 d . . .
H40 H 0.2100 0.0896 -0.1072 0.052 Uiso 1 1 calc R . .
C41 C 0.25530(15) 0.06615(16) -0.0294(4) 0.0385(12) Uani 1 1 d . . .
H41 H 0.2741 0.0719 -0.0798 0.046 Uiso 1 1 calc R . .
C42 C 0.38870(13) 0.06707(14) -0.0052(4) 0.0275(10) Uani 1 1 d . . .
C43 C 0.40364(15) 0.09085(14) -0.0897(4) 0.0317(11) Uani 1 1 d . . .
C44 C 0.37781(16) 0.10394(15) -0.1677(4) 0.0362(12) Uani 1 1 d . . .
H44 H 0.3514 0.0974 -0.1638 0.043 Uiso 1 1 calc R . .
C45 C 0.39027(19) 0.12612(16) -0.2500(5) 0.0476(14) Uani 1 1 d . . .
H45 H 0.3722 0.1341 -0.3001 0.057 Uiso 1 1 calc R . .
C46 C 0.4295(2) 0.13661(18) -0.2587(5) 0.0540(16) Uani 1 1 d . . .
H46 H 0.4380 0.1512 -0.3146 0.065 Uiso 1 1 calc R . .
C47 C 0.45555(17) 0.12470(17) -0.1812(5) 0.0498(15) Uani 1 1 d . . .
H47 H 0.4818 0.1318 -0.1849 0.060 Uiso 1 1 calc R . .
C48 C 0.44289(16) 0.10259(16) -0.0992(4) 0.0421(13) Uani 1 1 d . . .
H48 H 0.4610 0.0952 -0.0485 0.051 Uiso 1 1 calc R . .
C49 C 0.12864(18) 0.2296(2) 0.6100(5) 0.0622(19) Uani 1 1 d . . .
H49 H 0.1143 0.2135 0.6590 0.075 Uiso 1 1 calc R . .
C50 C 0.14840(17) 0.21816(17) 0.5220(5) 0.0471(14) Uani 1 1 d . . .
H50 H 0.1505 0.1924 0.4967 0.056 Uiso 1 1 calc R . .
C51 C 0.1609(2) 0.2500 0.4688(6) 0.0430(19) Uani 1 2 d S . .
H51 H 0.1733 0.2500 0.3993 0.052 Uiso 1 2 calc SR . .
C52 C 0.33840(16) 0.23023(18) 0.5812(5) 0.0507(16) Uani 1 1 d . . .
H52 H 0.3539 0.2142 0.6278 0.061 Uiso 1 1 calc R . .
C53 C 0.31563(19) 0.2183(2) 0.4973(5) 0.0624(19) Uani 1 1 d . . .
H53 H 0.3130 0.1924 0.4732 0.075 Uiso 1 1 calc R . .
C54 C 0.3011(3) 0.2500 0.4455(6) 0.061(3) Uani 1 2 d S . .
H54 H 0.2873 0.2500 0.3780 0.074 Uiso 1 2 calc SR . .
C55 C 0.1705(2) 0.2500 1.0244(6) 0.045(2) Uani 1 2 d S . .
C56 C 0.15536(19) 0.21798(17) 0.9740(4) 0.0498(15) Uani 1 1 d . . .
C57 C 0.12790(17) 0.23041(19) 0.8960(5) 0.0550(17) Uani 1 1 d . . .
C58 C 0.1917(3) 0.2500 1.1293(6) 0.059(3) Uani 1 2 d S . .
H58A H 0.2100 0.2704 1.1314 0.089 Uiso 0.50 1 calc PR A -1
H58B H 0.2056 0.2268 1.1378 0.089 Uiso 0.50 1 calc PR A -1
H58C H 0.1729 0.2528 1.1850 0.089 Uiso 0.50 1 calc PR A -1
C59 C 0.1620(2) 0.1787(2) 1.0136(5) 0.073(2) Uani 1 1 d . . .
H59A H 0.1502 0.1612 0.9657 0.110 Uiso 1 1 calc R . .
H59B H 0.1502 0.1759 1.0817 0.110 Uiso 1 1 calc R . .
H59C H 0.1897 0.1739 1.0185 0.110 Uiso 1 1 calc R . .
C60 C 0.0973(2) 0.2043(3) 0.8507(6) 0.082(3) Uani 1 1 d . . .
H60A H 0.0811 0.2177 0.8017 0.123 Uiso 1 1 calc R . .
H60B H 0.0812 0.1946 0.9063 0.123 Uiso 1 1 calc R . .
H60C H 0.1101 0.1840 0.8151 0.123 Uiso 1 1 calc R . .
C61 C 0.3202(2) 0.2500 0.8199(5) 0.0310(15) Uani 1 2 d S . .
C62 C 0.34031(16) 0.21724(15) 0.8410(5) 0.0432(13) Uani 1 1 d . . .
H62 H 0.3273 0.1946 0.8325 0.052 Uiso 1 1 calc R . .
C63 C 0.37916(17) 0.21692(18) 0.8741(5) 0.0497(15) Uani 1 1 d . . .
H63 H 0.3919 0.1944 0.8869 0.060 Uiso 1 1 calc R . .
C64 C 0.3987(2) 0.2500 0.8879(7) 0.049(2) Uani 1 2 d S . .
H64 H 0.4251 0.2500 0.9065 0.059 Uiso 1 2 calc SR . .
C65 C 0.2777(2) 0.2500 0.7810(5) 0.0291(15) Uani 1 2 d S . .
C66 C 0.2478(2) 0.2500 0.8658(5) 0.0309(15) Uani 1 2 d S . .
C67 C 0.2649(2) 0.2500 0.9749(5) 0.0311(15) Uani 1 2 d S . .
C68 C 0.27384(17) 0.21678(15) 1.0246(4) 0.0399(12) Uani 1 1 d . . .
H68 H 0.2673 0.1943 0.9926 0.048 Uiso 1 1 calc R . .
C69 C 0.29247(18) 0.21648(16) 1.1214(4) 0.0448(14) Uani 1 1 d . . .
H69 H 0.2980 0.1939 1.1544 0.054 Uiso 1 1 calc R . .
C70 C 0.3028(2) 0.2500 1.1690(6) 0.047(2) Uani 1 2 d S . .
H70 H 0.3165 0.2500 1.2322 0.057 Uiso 1 2 calc SR . .
C71 C 0.23288(14) 0.20686(14) 0.5882(4) 0.0309(11) Uani 1 1 d . . .
C72 C 0.23135(14) 0.17657(14) 0.5105(4) 0.0327(11) Uani 1 1 d . . .
C73 C 0.22969(16) 0.18536(17) 0.4021(4) 0.0410(13) Uani 1 1 d . . .
H73 H 0.2293 0.2102 0.3808 0.049 Uiso 1 1 calc R . .
C74 C 0.22868(17) 0.15671(18) 0.3263(5) 0.0473(14) Uani 1 1 d . . .
H74 H 0.2264 0.1630 0.2557 0.057 Uiso 1 1 calc R . .
C75 C 0.23089(17) 0.11981(17) 0.3542(5) 0.0473(14) Uani 1 1 d . . .
H75 H 0.2311 0.1012 0.3032 0.057 Uiso 1 1 calc R . .
C76 C 0.23289(16) 0.11073(15) 0.4599(5) 0.0437(13) Uani 1 1 d . . .
H76 H 0.2342 0.0858 0.4801 0.052 Uiso 1 1 calc R . .
C77 C 0.23288(15) 0.13846(14) 0.5358(4) 0.0369(12) Uani 1 1 d . . .
H77 H 0.2339 0.1316 0.6062 0.044 Uiso 1 1 calc R . .
C221 C 0.47063(17) 0.06226(17) 0.1405(4) 0.0420(13) Uani 1 1 d . . .
C222 C 0.45398(14) 0.01778(15) -0.0228(4) 0.0362(12) Uani 1 1 d . . .
C331 C 0.30394(15) 0.02234(18) 0.3259(5) 0.0431(13) Uani 1 1 d . . .
C332 C 0.29540(15) -0.03430(15) 0.1936(4) 0.0348(12) Uani 1 1 d . . .
C771 C 0.19691(18) 0.16587(16) 0.7779(4) 0.0415(13) Uani 1 1 d . . .
C772 C 0.27324(17) 0.15867(16) 0.7632(5) 0.0430(13) 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
Ir2 C221 1.865(6) . ?
Ir2 C222 1.887(6) . ?
Ir2 C42 2.164(4) . ?
Ir2 C28 2.291(5) . ?
Ir2 C27 2.352(5) . ?
Ir2 Ir4 2.7636(3) . ?
Ir2 Mo5 2.8014(4) . ?
Ir2 Mo1 2.8968(4) . ?
Ir3 C331 1.855(6) . ?
Ir3 C332 1.896(5) . ?
Ir3 C35 2.148(5) . ?
Ir3 C28 2.284(5) . ?
Ir3 C27 2.319(5) . ?
Ir3 Ir4 2.7664(3) . ?
Ir3 Mo5 2.8377(4) . ?
Ir3 Mo1 2.8429(5) . ?
Ir4 C27 2.048(5) . ?
Ir4 C14 2.255(5) . ?
Ir4 C13 2.257(5) . ?
Ir4 C15 2.321(5) . ?
Ir4 C12 2.321(5) . ?
Ir4 C11 2.340(5) . ?
Ir4 Mo1 2.6969(4) . ?
Ir7 C771 1.847(6) . ?
Ir7 C772 1.873(6) . ?
Ir7 C71 2.145(5) . ?
Ir7 C65 2.306(4) . ?
Ir7 C66 2.343(4) . ?
Ir7 Ir8 2.7485(3) . ?
Ir7 Mo9 2.8325(5) . ?
Ir7 Mo6 2.8374(5) . ?
Ir8 C66 2.033(7) . ?
Ir8 C57 2.269(5) . ?
Ir8 C57 2.269(5) 8_565 ?
Ir8 C56 2.288(5) 8_565 ?
Ir8 C56 2.288(5) . ?
Ir8 C55 2.351(7) . ?
Ir8 Ir7 2.7485(3) 8_565 ?
Ir8 Mo6 2.7764(7) . ?
Mo1 C42 2.047(5) . ?
Mo1 C35 2.065(5) . ?
Mo1 C4 2.331(5) . ?
Mo1 C5 2.366(5) . ?
Mo1 C3 2.375(5) . ?
Mo1 C2 2.408(5) . ?
Mo1 C1 2.421(5) . ?
Mo1 Mo5 2.6016(6) . ?
Mo5 C35 2.041(5) . ?
Mo5 C42 2.064(5) . ?
Mo5 C28 2.182(5) . ?
Mo5 C10 2.365(5) . ?
Mo5 C9 2.376(5) . ?
Mo5 C6 2.385(5) . ?
Mo5 C7 2.412(5) . ?
Mo5 C8 2.412(5) . ?
Mo6 C71 2.072(5) 8_565 ?
Mo6 C71 2.072(5) . ?
Mo6 C51 2.346(8) . ?
Mo6 C50 2.383(5) . ?
Mo6 C50 2.383(5) 8_565 ?
Mo6 C49 2.391(6) 8_565 ?
Mo6 C49 2.391(6) . ?
Mo6 Mo9 2.6026(9) . ?
Mo6 Ir7 2.8374(5) 8_565 ?
Mo9 C71 2.046(5) . ?
Mo9 C71 2.046(5) 8_565 ?
Mo9 C65 2.176(6) . ?
Mo9 C54 2.336(8) . ?
Mo9 C53 2.374(6) . ?
Mo9 C53 2.374(6) 8_565 ?
Mo9 C52 2.416(6) 8_565 ?
Mo9 C52 2.416(6) . ?
Mo9 Ir7 2.8325(5) 8_565 ?
O221 C221 1.145(7) . ?
O222 C222 1.134(6) . ?
O331 C331 1.140(7) . ?
O332 C332 1.129(6) . ?
O771 C771 1.155(7) . ?
O772 C772 1.148(7) . ?
C1 C2 1.407(7) . ?
C1 C5 1.411(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.416(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.425(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.400(8) . ?
C6 C7 1.414(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.417(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.422(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.412(7) . ?
C11 C12 1.423(8) . ?
C11 C16 1.510(7) . ?
C12 C13 1.428(7) . ?
C12 C17 1.504(8) . ?
C13 C14 1.451(7) . ?
C13 C18 1.500(8) . ?
C14 C15 1.426(7) . ?
C14 C19 1.514(7) . ?
C15 C20 1.505(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.387(7) . ?
C21 C26 1.396(7) . ?
C21 C27 1.511(7) . ?
C22 C23 1.397(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.472(6) . ?
C28 C29 1.531(7) . ?
C29 C34 1.388(7) . ?
C29 C30 1.406(6) . ?
C30 C31 1.374(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.356(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.396(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.482(6) . ?
C36 C41 1.408(7) . ?
C36 C37 1.413(7) . ?
C37 C38 1.376(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.376(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.384(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.383(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.462(6) . ?
C43 C48 1.405(7) . ?
C43 C44 1.407(7) . ?
C44 C45 1.381(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.393(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.379(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.369(9) . ?
C49 C49 1.457(14) 8_565 ?
C49 H49 0.9800 . ?
C50 C51 1.393(7) . ?
C50 H50 0.9800 . ?
C51 C50 1.393(7) 8_565 ?
C51 H51 0.9800 . ?
C52 C53 1.387(9) . ?
C52 C52 1.416(13) 8_565 ?
C52 H52 0.9800 . ?
C53 C54 1.402(9) . ?
C53 H53 0.9800 . ?
C54 C53 1.402(9) 8_565 ?
C54 H54 0.9800 . ?
C55 C56 1.411(8) . ?
C55 C56 1.411(8) 8_565 ?
C55 C58 1.518(12) . ?
C56 C57 1.435(9) . ?
C56 C59 1.512(9) . ?
C57 C57 1.402(14) 8_565 ?
C57 C60 1.513(9) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.384(6) . ?
C61 C62 1.384(6) 8_565 ?
C61 C65 1.529(10) . ?
C62 C63 1.387(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.369(7) . ?
C63 H63 0.9300 . ?
C64 C63 1.369(7) 8_565 ?
C64 H64 0.9300 . ?
C65 C66 1.482(9) . ?
C65 Ir7 2.306(4) 8_565 ?
C66 C67 1.506(9) . ?
C66 Ir7 2.343(4) 8_565 ?
C67 C68 1.381(6) 8_565 ?
C67 C68 1.381(6) . ?
C68 C69 1.386(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.390(7) . ?
C69 H69 0.9300 . ?
C70 C69 1.390(7) 8_565 ?
C70 H70 0.9300 . ?
C71 C72 1.469(7) . ?
C72 C77 1.403(7) . ?
C72 C73 1.417(7) . ?
C73 C74 1.408(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.370(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.386(8) . ?
C75 H75 0.9300 . ?
C76 C77 1.385(7) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C221 Ir2 C222 91.1(2) . . ?
C221 Ir2 C42 112.4(2) . . ?
C222 Ir2 C42 88.96(19) . . ?
C221 Ir2 C28 150.2(2) . . ?
C222 Ir2 C28 98.2(2) . . ?
C42 Ir2 C28 96.04(17) . . ?
C221 Ir2 C27 116.1(2) . . ?
C222 Ir2 C27 124.0(2) . . ?
C42 Ir2 C27 118.80(16) . . ?
C28 Ir2 C27 36.95(15) . . ?
C221 Ir2 Ir4 89.35(16) . . ?
C222 Ir2 Ir4 168.48(16) . . ?
C42 Ir2 Ir4 101.48(12) . . ?
C28 Ir2 Ir4 76.12(12) . . ?
C27 Ir2 Ir4 46.35(12) . . ?
C221 Ir2 Mo5 159.40(18) . . ?
C222 Ir2 Mo5 89.71(15) . . ?
C42 Ir2 Mo5 47.00(13) . . ?
C28 Ir2 Mo5 49.51(11) . . ?
C27 Ir2 Mo5 79.97(11) . . ?
Ir4 Ir2 Mo5 93.869(10) . . ?
C221 Ir2 Mo1 112.44(18) . . ?
C222 Ir2 Mo1 132.88(15) . . ?
C42 Ir2 Mo1 44.87(12) . . ?
C28 Ir2 Mo1 81.34(12) . . ?
C27 Ir2 Mo1 82.60(11) . . ?
Ir4 Ir2 Mo1 56.849(9) . . ?
Mo5 Ir2 Mo1 54.300(12) . . ?
C331 Ir3 C332 89.9(2) . . ?
C331 Ir3 C35 104.5(2) . . ?
C332 Ir3 C35 98.0(2) . . ?
C331 Ir3 C28 155.5(2) . . ?
C332 Ir3 C28 102.67(19) . . ?
C35 Ir3 C28 94.66(17) . . ?
C331 Ir3 C27 118.3(2) . . ?
C332 Ir3 C27 121.2(2) . . ?
C35 Ir3 C27 119.54(17) . . ?
C28 Ir3 C27 37.29(15) . . ?
C331 Ir3 Ir4 84.34(16) . . ?
C332 Ir3 Ir4 158.24(16) . . ?
C35 Ir3 Ir4 103.78(12) . . ?
C28 Ir3 Ir4 76.15(11) . . ?
C27 Ir3 Ir4 46.48(12) . . ?
C331 Ir3 Mo5 148.62(19) . . ?
C332 Ir3 Mo5 102.55(15) . . ?
C35 Ir3 Mo5 45.80(12) . . ?
C28 Ir3 Mo5 48.98(11) . . ?
C27 Ir3 Mo5 79.72(11) . . ?
Ir4 Ir3 Mo5 93.010(10) . . ?
C331 Ir3 Mo1 99.40(19) . . ?
C332 Ir3 Mo1 144.31(16) . . ?
C35 Ir3 Mo1 46.34(12) . . ?
C28 Ir3 Mo1 82.66(12) . . ?
C27 Ir3 Mo1 84.37(12) . . ?
Ir4 Ir3 Mo1 57.455(10) . . ?
Mo5 Ir3 Mo1 54.515(12) . . ?
C27 Ir4 C14 106.28(19) . . ?
C27 Ir4 C13 140.37(19) . . ?
C14 Ir4 C13 37.54(19) . . ?
C27 Ir4 C15 100.02(19) . . ?
C14 Ir4 C15 36.29(19) . . ?
C13 Ir4 C15 61.14(19) . . ?
C27 Ir4 C12 159.10(18) . . ?
C14 Ir4 C12 60.64(19) . . ?
C13 Ir4 C12 36.31(19) . . ?
C15 Ir4 C12 59.54(18) . . ?
C27 Ir4 C11 124.73(19) . . ?
C14 Ir4 C11 59.92(18) . . ?
C13 Ir4 C11 60.35(19) . . ?
C15 Ir4 C11 35.27(18) . . ?
C12 Ir4 C11 35.53(19) . . ?
C27 Ir4 Mo1 93.62(13) . . ?
C14 Ir4 Mo1 146.73(14) . . ?
C13 Ir4 Mo1 112.93(14) . . ?
C15 Ir4 Mo1 163.23(13) . . ?
C12 Ir4 Mo1 105.84(13) . . ?
C11 Ir4 Mo1 128.01(13) . . ?
C27 Ir4 Ir2 56.17(13) . . ?
C14 Ir4 Ir2 105.30(13) . . ?
C13 Ir4 Ir2 108.71(14) . . ?
C15 Ir4 Ir2 132.11(13) . . ?
C12 Ir4 Ir2 139.96(14) . . ?
C11 Ir4 Ir2 165.22(13) . . ?
Mo1 Ir4 Ir2 64.066(10) . . ?
C27 Ir4 Ir3 55.19(13) . . ?
C14 Ir4 Ir3 150.35(14) . . ?
C13 Ir4 Ir3 163.77(14) . . ?
C15 Ir4 Ir3 118.09(14) . . ?
C12 Ir4 Ir3 127.86(14) . . ?
C11 Ir4 Ir3 108.81(13) . . ?
Mo1 Ir4 Ir3 62.696(10) . . ?
Ir2 Ir4 Ir3 83.933(7) . . ?
C771 Ir7 C772 89.4(2) . . ?
C771 Ir7 C71 100.7(2) . . ?
C772 Ir7 C71 102.3(2) . . ?
C771 Ir7 C65 157.8(2) . . ?
C772 Ir7 C65 103.0(2) . . ?
C71 Ir7 C65 94.7(2) . . ?
C771 Ir7 C66 120.7(2) . . ?
C772 Ir7 C66 118.2(2) . . ?
C71 Ir7 C66 120.05(19) . . ?
C65 Ir7 C66 37.2(2) . . ?
C771 Ir7 Ir8 84.01(17) . . ?
C772 Ir7 Ir8 151.48(18) . . ?
C71 Ir7 Ir8 106.18(13) . . ?
C65 Ir7 Ir8 76.38(15) . . ?
C66 Ir7 Ir8 46.22(17) . . ?
C771 Ir7 Mo9 145.08(17) . . ?
C772 Ir7 Mo9 105.98(19) . . ?
C71 Ir7 Mo9 46.02(14) . . ?
C65 Ir7 Mo9 48.79(16) . . ?
C66 Ir7 Mo9 79.84(14) . . ?
Ir8 Ir7 Mo9 94.953(11) . . ?
C771 Ir7 Mo6 96.66(17) . . ?
C772 Ir7 Mo6 148.93(18) . . ?
C71 Ir7 Mo6 46.64(13) . . ?
C65 Ir7 Mo6 82.34(15) . . ?
C66 Ir7 Mo6 84.67(14) . . ?
Ir8 Ir7 Mo6 59.583(13) . . ?
Mo9 Ir7 Mo6 54.647(17) . . ?
C66 Ir8 C57 150.2(2) . . ?
C66 Ir8 C57 150.2(2) . 8_565 ?
C57 Ir8 C57 36.0(3) . 8_565 ?
C66 Ir8 C56 113.7(2) . 8_565 ?
C57 Ir8 C56 60.5(2) . 8_565 ?
C57 Ir8 C56 36.7(2) 8_565 8_565 ?
C66 Ir8 C56 113.7(2) . . ?
C57 Ir8 C56 36.7(2) . . ?
C57 Ir8 C56 60.5(2) 8_565 . ?
C56 Ir8 C56 60.1(3) 8_565 . ?
C66 Ir8 C55 98.1(3) . . ?
C57 Ir8 C55 59.5(2) . . ?
C57 Ir8 C55 59.5(2) 8_565 . ?
C56 Ir8 C55 35.37(18) 8_565 . ?
C56 Ir8 C55 35.37(18) . . ?
C66 Ir8 Ir7 56.33(11) . . ?
C57 Ir8 Ir7 117.88(17) . . ?
C57 Ir8 Ir7 151.73(18) 8_565 . ?
C56 Ir8 Ir7 159.66(16) 8_565 . ?
C56 Ir8 Ir7 105.54(16) . . ?
C55 Ir8 Ir7 124.67(12) . . ?
C66 Ir8 Ir7 56.33(11) . 8_565 ?
C57 Ir8 Ir7 151.73(17) . 8_565 ?
C57 Ir8 Ir7 117.88(17) 8_565 8_565 ?
C56 Ir8 Ir7 105.54(16) 8_565 8_565 ?
C56 Ir8 Ir7 159.66(16) . 8_565 ?
C55 Ir8 Ir7 124.67(12) . 8_565 ?
Ir7 Ir8 Ir7 83.888(11) . 8_565 ?
C66 Ir8 Mo6 92.36(19) . . ?
C57 Ir8 Mo6 110.69(16) . . ?
C57 Ir8 Mo6 110.69(16) 8_565 . ?
C56 Ir8 Mo6 138.54(16) 8_565 . ?
C56 Ir8 Mo6 138.54(16) . . ?
C55 Ir8 Mo6 169.6(2) . . ?
Ir7 Ir8 Mo6 61.802(10) . . ?
Ir7 Ir8 Mo6 61.802(11) 8_565 . ?
C42 Mo1 C35 96.81(18) . . ?
C42 Mo1 C4 91.96(18) . . ?
C35 Mo1 C4 95.72(19) . . ?
C42 Mo1 C5 84.58(19) . . ?
C35 Mo1 C5 130.09(18) . . ?
C4 Mo1 C5 34.56(18) . . ?
C42 Mo1 C3 126.22(19) . . ?
C35 Mo1 C3 83.66(19) . . ?
C4 Mo1 C3 35.23(18) . . ?
C5 Mo1 C3 57.68(19) . . ?
C42 Mo1 C2 141.63(19) . . ?
C35 Mo1 C2 108.09(18) . . ?
C4 Mo1 C2 57.61(18) . . ?
C5 Mo1 C2 57.05(18) . . ?
C3 Mo1 C2 34.44(17) . . ?
C42 Mo1 C1 111.66(18) . . ?
C35 Mo1 C1 139.92(18) . . ?
C4 Mo1 C1 57.15(18) . . ?
C5 Mo1 C1 34.26(17) . . ?
C3 Mo1 C1 56.95(18) . . ?
C2 Mo1 C1 33.87(17) . . ?
C42 Mo1 Mo5 51.04(14) . . ?
C35 Mo1 Mo5 50.29(13) . . ?
C4 Mo1 Mo5 113.07(13) . . ?
C5 Mo1 Mo5 128.74(13) . . ?
C3 Mo1 Mo5 125.56(13) . . ?
C2 Mo1 Mo5 157.58(13) . . ?
C1 Mo1 Mo5 161.87(12) . . ?
C42 Mo1 Ir4 107.05(13) . . ?
C35 Mo1 Ir4 108.64(13) . . ?
C4 Mo1 Ir4 146.54(13) . . ?
C5 Mo1 Ir4 118.60(13) . . ?
C3 Mo1 Ir4 123.78(13) . . ?
C2 Mo1 Ir4 92.37(12) . . ?
C1 Mo1 Ir4 89.88(12) . . ?
Mo5 Mo1 Ir4 100.214(17) . . ?
C42 Mo1 Ir3 108.65(14) . . ?
C35 Mo1 Ir3 48.81(13) . . ?
C4 Mo1 Ir3 139.65(14) . . ?
C5 Mo1 Ir3 166.68(13) . . ?
C3 Mo1 Ir3 111.06(14) . . ?
C2 Mo1 Ir3 109.72(13) . . ?
C1 Mo1 Ir3 135.21(12) . . ?
Mo5 Mo1 Ir3 62.642(13) . . ?
Ir4 Mo1 Ir3 59.849(10) . . ?
C42 Mo1 Ir2 48.23(13) . . ?
C35 Mo1 Ir2 106.37(13) . . ?
C4 Mo1 Ir2 135.59(13) . . ?
C5 Mo1 Ir2 110.83(13) . . ?
C3 Mo1 Ir2 168.48(14) . . ?
C2 Mo1 Ir2 140.88(13) . . ?
C1 Mo1 Ir2 113.59(13) . . ?
Mo5 Mo1 Ir2 60.980(13) . . ?
Ir4 Mo1 Ir2 59.085(10) . . ?
Ir3 Mo1 Ir2 80.216(12) . . ?
C35 Mo5 C42 97.00(18) . . ?
C35 Mo5 C28 101.01(18) . . ?
C42 Mo5 C28 102.48(17) . . ?
C35 Mo5 C10 100.65(19) . . ?
C42 Mo5 C10 99.27(19) . . ?
C28 Mo5 C10 146.98(19) . . ?
C35 Mo5 C9 135.09(19) . . ?
C42 Mo5 C9 87.98(19) . . ?
C28 Mo5 C9 121.49(18) . . ?
C10 Mo5 C9 34.91(18) . . ?
C35 Mo5 C6 89.09(19) . . ?
C42 Mo5 C6 133.05(19) . . ?
C28 Mo5 C6 122.00(19) . . ?
C10 Mo5 C6 34.29(19) . . ?
C9 Mo5 C6 57.56(19) . . ?
C35 Mo5 C7 112.50(19) . . ?
C42 Mo5 C7 144.04(19) . . ?
C28 Mo5 C7 91.95(19) . . ?
C10 Mo5 C7 56.6(2) . . ?
C9 Mo5 C7 56.73(19) . . ?
C6 Mo5 C7 34.28(19) . . ?
C35 Mo5 C8 145.19(18) . . ?
C42 Mo5 C8 111.57(18) . . ?
C28 Mo5 C8 92.07(18) . . ?
C10 Mo5 C8 56.64(19) . . ?
C9 Mo5 C8 33.64(18) . . ?
C6 Mo5 C8 57.01(19) . . ?
C7 Mo5 C8 34.17(18) . . ?
C35 Mo5 Mo1 51.09(13) . . ?
C42 Mo5 Mo1 50.44(13) . . ?
C28 Mo5 Mo1 90.56(13) . . ?
C10 Mo5 Mo1 122.46(14) . . ?
C9 Mo5 Mo1 133.76(14) . . ?
C6 Mo5 Mo1 134.41(14) . . ?
C7 Mo5 Mo1 163.54(13) . . ?
C8 Mo5 Mo1 161.89(13) . . ?
C35 Mo5 Ir2 110.54(13) . . ?
C42 Mo5 Ir2 50.04(12) . . ?
C28 Mo5 Ir2 52.97(12) . . ?
C10 Mo5 Ir2 137.53(14) . . ?
C9 Mo5 Ir2 106.65(13) . . ?
C6 Mo5 Ir2 160.13(14) . . ?
C7 Mo5 Ir2 128.58(14) . . ?
C8 Mo5 Ir2 103.12(13) . . ?
Mo1 Mo5 Ir2 64.720(13) . . ?
C35 Mo5 Ir3 48.97(13) . . ?
C42 Mo5 Ir3 108.30(13) . . ?
C28 Mo5 Ir3 52.17(12) . . ?
C10 Mo5 Ir3 140.29(13) . . ?
C9 Mo5 Ir3 163.21(14) . . ?
C6 Mo5 Ir3 110.44(14) . . ?
C7 Mo5 Ir3 106.57(13) . . ?
C8 Mo5 Ir3 131.20(13) . . ?
Mo1 Mo5 Ir3 62.843(13) . . ?
Ir2 Mo5 Ir3 81.952(12) . . ?
C71 Mo6 C71 96.4(3) 8_565 . ?
C71 Mo6 C51 95.24(19) 8_565 . ?
C71 Mo6 C51 95.24(19) . . ?
C71 Mo6 C50 128.9(2) 8_565 . ?
C71 Mo6 C50 85.1(2) . . ?
C51 Mo6 C50 34.24(17) . . ?
C71 Mo6 C50 85.1(2) 8_565 8_565 ?
C71 Mo6 C50 128.9(2) . 8_565 ?
C51 Mo6 C50 34.24(17) . 8_565 ?
C50 Mo6 C50 57.1(3) . 8_565 ?
C71 Mo6 C49 109.5(2) 8_565 8_565 ?
C71 Mo6 C49 142.0(2) . 8_565 ?
C51 Mo6 C49 56.1(2) . 8_565 ?
C50 Mo6 C49 57.0(2) . 8_565 ?
C50 Mo6 C49 33.3(2) 8_565 8_565 ?
C71 Mo6 C49 142.0(2) 8_565 . ?
C71 Mo6 C49 109.5(2) . . ?
C51 Mo6 C49 56.1(2) . . ?
C50 Mo6 C49 33.3(2) . . ?
C50 Mo6 C49 57.0(2) 8_565 . ?
C49 Mo6 C49 35.5(4) 8_565 . ?
C71 Mo6 Mo9 50.36(14) 8_565 . ?
C71 Mo6 Mo9 50.36(14) . . ?
C51 Mo6 Mo9 114.8(2) . . ?
C50 Mo6 Mo9 128.00(16) . . ?
C50 Mo6 Mo9 128.00(16) 8_565 . ?
C49 Mo6 Mo9 159.19(18) 8_565 . ?
C49 Mo6 Mo9 159.19(18) . . ?
C71 Mo6 Ir8 107.39(13) 8_565 . ?
C71 Mo6 Ir8 107.39(13) . . ?
C51 Mo6 Ir8 145.5(2) . . ?
C50 Mo6 Ir8 120.89(15) . . ?
C50 Mo6 Ir8 120.89(15) 8_565 . ?
C49 Mo6 Ir8 91.26(16) 8_565 . ?
C49 Mo6 Ir8 91.26(16) . . ?
Mo9 Mo6 Ir8 99.72(2) . . ?
C71 Mo6 Ir7 48.81(13) 8_565 8_565 ?
C71 Mo6 Ir7 107.85(14) . 8_565 ?
C51 Mo6 Ir7 138.10(5) . 8_565 ?
C50 Mo6 Ir7 166.77(15) . 8_565 ?
C50 Mo6 Ir7 110.74(14) 8_565 8_565 ?
C49 Mo6 Ir7 110.12(16) 8_565 8_565 ?
C49 Mo6 Ir7 137.61(18) . 8_565 ?
Mo9 Mo6 Ir7 62.581(15) . 8_565 ?
Ir8 Mo6 Ir7 58.615(12) . 8_565 ?
C71 Mo6 Ir7 107.85(14) 8_565 . ?
C71 Mo6 Ir7 48.81(13) . . ?
C51 Mo6 Ir7 138.10(5) . . ?
C50 Mo6 Ir7 110.74(14) . . ?
C50 Mo6 Ir7 166.77(15) 8_565 . ?
C49 Mo6 Ir7 137.61(18) 8_565 . ?
C49 Mo6 Ir7 110.12(16) . . ?
Mo9 Mo6 Ir7 62.581(15) . . ?
Ir8 Mo6 Ir7 58.615(12) . . ?
Ir7 Mo6 Ir7 80.699(17) 8_565 . ?
C71 Mo9 C71 98.0(3) . 8_565 ?
C71 Mo9 C65 101.71(18) . . ?
C71 Mo9 C65 101.71(18) 8_565 . ?
C71 Mo9 C54 98.6(2) . . ?
C71 Mo9 C54 98.6(2) 8_565 . ?
C65 Mo9 C54 148.7(3) . . ?
C71 Mo9 C53 87.7(2) . . ?
C71 Mo9 C53 132.9(2) 8_565 . ?
C65 Mo9 C53 122.9(2) . . ?
C54 Mo9 C53 34.6(2) . . ?
C71 Mo9 C53 132.9(2) . 8_565 ?
C71 Mo9 C53 87.7(2) 8_565 8_565 ?
C65 Mo9 C53 122.9(2) . 8_565 ?
C54 Mo9 C53 34.6(2) . 8_565 ?
C53 Mo9 C53 57.1(4) . 8_565 ?
C71 Mo9 C52 143.5(2) . 8_565 ?
C71 Mo9 C52 111.2(2) 8_565 8_565 ?
C65 Mo9 C52 93.6(2) . 8_565 ?
C54 Mo9 C52 56.7(2) . 8_565 ?
C53 Mo9 C52 56.5(2) . 8_565 ?
C53 Mo9 C52 33.6(2) 8_565 8_565 ?
C71 Mo9 C52 111.2(2) . . ?
C71 Mo9 C52 143.5(2) 8_565 . ?
C65 Mo9 C52 93.6(2) . . ?
C54 Mo9 C52 56.7(2) . . ?
C53 Mo9 C52 33.6(2) . . ?
C53 Mo9 C52 56.5(2) 8_565 . ?
C52 Mo9 C52 34.1(3) 8_565 . ?
C71 Mo9 Mo6 51.25(14) . . ?
C71 Mo9 Mo6 51.25(14) 8_565 . ?
C65 Mo9 Mo6 90.60(19) . . ?
C54 Mo9 Mo6 120.7(2) . . ?
C53 Mo9 Mo6 133.17(17) . . ?
C53 Mo9 Mo6 133.18(17) 8_565 . ?
C52 Mo9 Mo6 162.42(15) 8_565 . ?
C52 Mo9 Mo6 162.42(15) . . ?
C71 Mo9 Ir7 108.82(14) . 8_565 ?
C71 Mo9 Ir7 48.97(13) 8_565 8_565 ?
C65 Mo9 Ir7 52.88(11) . 8_565 ?
C54 Mo9 Ir7 139.16(3) . 8_565 ?
C53 Mo9 Ir7 163.35(17) . 8_565 ?
C53 Mo9 Ir7 109.77(19) 8_565 8_565 ?
C52 Mo9 Ir7 106.89(14) 8_565 8_565 ?
C52 Mo9 Ir7 132.11(16) . 8_565 ?
Mo6 Mo9 Ir7 62.773(15) . 8_565 ?
C71 Mo9 Ir7 48.97(13) . . ?
C71 Mo9 Ir7 108.82(14) 8_565 . ?
C65 Mo9 Ir7 52.88(11) . . ?
C54 Mo9 Ir7 139.16(3) . . ?
C53 Mo9 Ir7 109.77(19) . . ?
C53 Mo9 Ir7 163.35(17) 8_565 . ?
C52 Mo9 Ir7 132.11(16) 8_565 . ?
C52 Mo9 Ir7 106.89(14) . . ?
Mo6 Mo9 Ir7 62.773(15) . . ?
Ir7 Mo9 Ir7 80.868(17) 8_565 . ?
C2 C1 C5 108.0(5) . . ?
C2 C1 Mo1 72.6(3) . . ?
C5 C1 Mo1 70.7(3) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Mo1 C1 H1 122.4 . . ?
C1 C2 C3 108.2(5) . . ?
C1 C2 Mo1 73.6(3) . . ?
C3 C2 Mo1 71.5(3) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
Mo1 C2 H2 120.8 . . ?
C2 C3 C4 107.1(5) . . ?
C2 C3 Mo1 74.1(3) . . ?
C4 C3 Mo1 70.7(3) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
Mo1 C3 H3 120.6 . . ?
C5 C4 C3 108.4(5) . . ?
C5 C4 Mo1 74.1(3) . . ?
C3 C4 Mo1 74.1(3) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Mo1 C4 H4 118.0 . . ?
C4 C5 C1 108.3(5) . . ?
C4 C5 Mo1 71.4(3) . . ?
C1 C5 Mo1 75.0(3) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Mo1 C5 H5 119.6 . . ?
C10 C6 C7 107.3(5) . . ?
C10 C6 Mo5 72.1(3) . . ?
C7 C6 Mo5 73.9(3) . . ?
C10 C6 H6 126.4 . . ?
C7 C6 H6 126.4 . . ?
Mo5 C6 H6 119.6 . . ?
C6 C7 C8 107.9(5) . . ?
C6 C7 Mo5 71.8(3) . . ?
C8 C7 Mo5 72.9(3) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Mo5 C7 H7 121.0 . . ?
C9 C8 C7 108.5(5) . . ?
C9 C8 Mo5 71.8(3) . . ?
C7 C8 Mo5 72.9(3) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Mo5 C8 H8 121.3 . . ?
C8 C9 C10 107.6(5) . . ?
C8 C9 Mo5 74.6(3) . . ?
C10 C9 Mo5 72.1(3) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Mo5 C9 H9 119.0 . . ?
C6 C10 C9 108.6(5) . . ?
C6 C10 Mo5 73.7(3) . . ?
C9 C10 Mo5 73.0(3) . . ?
C6 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
Mo5 C10 H10 119.5 . . ?
C15 C11 C12 108.8(5) . . ?
C15 C11 C16 124.1(5) . . ?
C12 C11 C16 125.5(5) . . ?
C15 C11 Ir4 71.6(3) . . ?
C12 C11 Ir4 71.5(3) . . ?
C16 C11 Ir4 134.2(4) . . ?
C11 C12 C13 108.4(5) . . ?
C11 C12 C17 123.3(5) . . ?
C13 C12 C17 124.2(5) . . ?
C11 C12 Ir4 73.0(3) . . ?
C13 C12 Ir4 69.4(3) . . ?
C17 C12 Ir4 141.7(4) . . ?
C12 C13 C14 106.8(5) . . ?
C12 C13 C18 125.8(5) . . ?
C14 C13 C18 125.0(5) . . ?
C12 C13 Ir4 74.3(3) . . ?
C14 C13 Ir4 71.2(3) . . ?
C18 C13 Ir4 133.6(4) . . ?
C15 C14 C13 108.0(5) . . ?
C15 C14 C19 125.5(5) . . ?
C13 C14 C19 124.7(5) . . ?
C15 C14 Ir4 74.4(3) . . ?
C13 C14 Ir4 71.3(3) . . ?
C19 C14 Ir4 131.9(4) . . ?
C11 C15 C14 108.0(5) . . ?
C11 C15 C20 124.3(5) . . ?
C14 C15 C20 126.7(5) . . ?
C11 C15 Ir4 73.1(3) . . ?
C14 C15 Ir4 69.3(3) . . ?
C20 C15 Ir4 132.1(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.1(5) . . ?
C22 C21 C27 121.1(5) . . ?
C26 C21 C27 119.5(5) . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.1(6) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C21 116.1(4) . . ?
C28 C27 Ir4 125.3(4) . . ?
C21 C27 Ir4 118.6(3) . . ?
C28 C27 Ir3 70.1(2) . . ?
C21 C27 Ir3 128.3(3) . . ?
Ir4 C27 Ir3 78.33(16) . . ?
C28 C27 Ir2 69.3(3) . . ?
C21 C27 Ir2 126.0(3) . . ?
Ir4 C27 Ir2 77.48(16) . . ?
Ir3 C27 Ir2 104.68(19) . . ?
C27 C28 C29 113.0(4) . . ?
C27 C28 Mo5 130.3(4) . . ?
C29 C28 Mo5 116.7(3) . . ?
C27 C28 Ir3 72.6(3) . . ?
C29 C28 Ir3 126.4(3) . . ?
Mo5 C28 Ir3 78.85(15) . . ?
C27 C28 Ir2 73.8(3) . . ?
C29 C28 Ir2 125.3(3) . . ?
Mo5 C28 Ir2 77.52(15) . . ?
Ir3 C28 Ir2 107.9(2) . . ?
C34 C29 C30 116.6(5) . . ?
C34 C29 C28 122.1(4) . . ?
C30 C29 C28 121.1(4) . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 120.4(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 121.7(5) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 Mo5 135.3(3) . . ?
C36 C35 Mo1 131.1(3) . . ?
Mo5 C35 Mo1 78.62(16) . . ?
C36 C35 Ir3 124.0(3) . . ?
Mo5 C35 Ir3 85.24(17) . . ?
Mo1 C35 Ir3 84.85(17) . . ?
C41 C36 C37 115.8(5) . . ?
C41 C36 C35 120.0(4) . . ?
C37 C36 C35 124.1(4) . . ?
C38 C37 C36 121.8(5) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C39 120.6(5) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 119.7(5) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 119.8(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C36 122.2(5) . . ?
C40 C41 H41 118.9 . . ?
C36 C41 H41 118.9 . . ?
C43 C42 Mo1 134.2(4) . . ?
C43 C42 Mo5 133.7(4) . . ?
Mo1 C42 Mo5 78.52(16) . . ?
C43 C42 Ir2 122.8(3) . . ?
Mo1 C42 Ir2 86.90(17) . . ?
Mo5 C42 Ir2 82.96(17) . . ?
C48 C43 C44 115.6(5) . . ?
C48 C43 C42 124.6(5) . . ?
C44 C43 C42 119.7(5) . . ?
C45 C44 C43 122.4(5) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C44 C45 C46 120.7(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 118.2(5) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C48 C47 C46 120.8(5) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 122.3(5) . . ?
C47 C48 H48 118.9 . . ?
C43 C48 H48 118.9 . . ?
C50 C49 C49 107.5(4) . 8_565 ?
C50 C49 Mo6 73.0(3) . . ?
C49 C49 Mo6 72.26(17) 8_565 . ?
C50 C49 H49 126.0 . . ?
C49 C49 H49 126.0 8_565 . ?
Mo6 C49 H49 126.0 . . ?
C49 C50 C51 107.6(6) . . ?
C49 C50 Mo6 73.6(3) . . ?
C51 C50 Mo6 71.4(4) . . ?
C49 C50 H50 126.0 . . ?
C51 C50 H50 126.0 . . ?
Mo6 C50 H50 126.0 . . ?
C50 C51 C50 109.8(8) 8_565 . ?
C50 C51 Mo6 74.3(4) 8_565 . ?
C50 C51 Mo6 74.3(4) . . ?
C50 C51 H51 124.8 8_565 . ?
C50 C51 H51 124.8 . . ?
Mo6 C51 H51 124.8 . . ?
C53 C52 C52 107.9(4) . 8_565 ?
C53 C52 Mo9 71.6(3) . . ?
C52 C52 Mo9 72.96(15) 8_565 . ?
C53 C52 H52 125.9 . . ?
C52 C52 H52 125.9 8_565 . ?
Mo9 C52 H52 125.9 . . ?
C52 C53 C54 108.1(7) . . ?
C52 C53 Mo9 74.8(3) . . ?
C54 C53 Mo9 71.2(4) . . ?
C52 C53 H53 125.7 . . ?
C54 C53 H53 125.7 . . ?
Mo9 C53 H53 125.7 . . ?
C53 C54 C53 108.0(8) 8_565 . ?
C53 C54 Mo9 74.2(4) 8_565 . ?
C53 C54 Mo9 74.2(4) . . ?
C53 C54 H54 125.6 8_565 . ?
C53 C54 H54 125.6 . . ?
Mo9 C54 H54 125.6 . . ?
C56 C55 C56 108.7(8) . 8_565 ?
C56 C55 C58 125.0(4) . . ?
C56 C55 C58 125.0(4) 8_565 . ?
C56 C55 Ir8 69.9(4) . . ?
C56 C55 Ir8 69.9(4) 8_565 . ?
C58 C55 Ir8 136.4(6) . . ?
C55 C56 C57 107.5(6) . . ?
C55 C56 C59 123.4(6) . . ?
C57 C56 C59 128.1(6) . . ?
C55 C56 Ir8 74.8(4) . . ?
C57 C56 Ir8 70.9(3) . . ?
C59 C56 Ir8 129.1(4) . . ?
C57 C57 C56 108.1(4) 8_565 . ?
C57 C57 C60 128.1(5) 8_565 . ?
C56 C57 C60 121.4(6) . . ?
C57 C57 Ir8 72.00(17) 8_565 . ?
C56 C57 Ir8 72.4(3) . . ?
C60 C57 Ir8 135.2(5) . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C62 115.8(7) . 8_565 ?
C62 C61 C65 122.0(3) . . ?
C62 C61 C65 122.0(3) 8_565 . ?
C61 C62 C63 122.5(6) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C64 C63 C62 119.6(6) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C63 119.8(8) . 8_565 ?
C63 C64 H64 120.1 . . ?
C63 C64 H64 120.1 8_565 . ?
C66 C65 C61 114.3(6) . . ?
C66 C65 Mo9 131.1(5) . . ?
C61 C65 Mo9 114.5(4) . . ?
C66 C65 Ir7 72.8(3) . . ?
C61 C65 Ir7 127.03(15) . . ?
Mo9 C65 Ir7 78.33(19) . . ?
C66 C65 Ir7 72.8(3) . 8_565 ?
C61 C65 Ir7 127.03(15) . 8_565 ?
Mo9 C65 Ir7 78.33(19) . 8_565 ?
Ir7 C65 Ir7 105.6(3) . 8_565 ?
C65 C66 C67 114.1(6) . . ?
C65 C66 Ir8 126.2(5) . . ?
C67 C66 Ir8 119.7(5) . . ?
C65 C66 Ir7 70.1(2) . . ?
C67 C66 Ir7 127.79(15) . . ?
Ir8 C66 Ir7 77.4(2) . . ?
C65 C66 Ir7 70.1(2) . 8_565 ?
C67 C66 Ir7 127.79(15) . 8_565 ?
Ir8 C66 Ir7 77.4(2) . 8_565 ?
Ir7 C66 Ir7 103.3(3) . 8_565 ?
C68 C67 C68 118.9(7) 8_565 . ?
C68 C67 C66 120.5(3) 8_565 . ?
C68 C67 C66 120.5(3) . . ?
C67 C68 C69 121.0(5) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C68 C69 C70 119.8(6) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C69 C70 C69 119.4(7) . 8_565 ?
C69 C70 H70 120.3 . . ?
C69 C70 H70 120.3 8_565 . ?
C72 C71 Mo9 132.4(4) . . ?
C72 C71 Mo6 134.1(4) . . ?
Mo9 C71 Mo6 78.39(18) . . ?
C72 C71 Ir7 124.6(4) . . ?
Mo9 C71 Ir7 85.00(18) . . ?
Mo6 C71 Ir7 84.55(18) . . ?
C77 C72 C73 116.2(5) . . ?
C77 C72 C71 124.2(5) . . ?
C73 C72 C71 119.6(5) . . ?
C74 C73 C72 120.4(5) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 121.6(6) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C74 C75 C76 118.7(5) . . ?
C74 C75 H75 120.7 . . ?
C76 C75 H75 120.7 . . ?
C77 C76 C75 120.6(5) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C76 C77 C72 122.5(5) . . ?
C76 C77 H77 118.8 . . ?
C72 C77 H77 118.8 . . ?
O221 C221 Ir2 174.0(5) . . ?
O222 C222 Ir2 176.1(5) . . ?
O331 C331 Ir3 173.7(5) . . ?
O332 C332 Ir3 172.5(5) . . ?
O771 C771 Ir7 174.6(5) . . ?
O772 C772 Ir7 172.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.167
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6a
_database_code_depnum_ccdc_archive 'CCDC 1018840'
_audit_update_record             
;
2014-08-11 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H30 Ir4 Mo O8, C H2 Cl2'
_chemical_formula_sum            'C38 H32 Cl2 Ir4 Mo O8'
_chemical_formula_weight         1552.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.30850(10)
_cell_length_b                   37.3217(5)
_cell_length_c                   11.8641(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.0667(5)
_cell_angle_gamma                90.00
_cell_volume                     3895.57(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    133295
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    200(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    14.116

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.140
0 0 1 0.090
0 -1 0 0.040
0 1 0 0.010
12 -1 1 0.030
-12 1 -1 0.010


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_process_details   
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75384
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         27.51
_reflns_number_total             8942
_reflns_number_gt                7077
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Microsoft Office 2000'

_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 Cp ligand (C1-C5) exhibited positional disorder. This was successfully 
 modelled using a two-level model with 0.51(0.01):0.49 occupancy levels, in 
 conjunction with anisotropic displacement parameter restraints.
;

_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)+(0.0072P)²+54.6469P] 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         8942
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_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
Ir2 Ir 0.84593(4) 0.369576(10) 0.75706(3) 0.02459(9) Uani 1 1 d . . .
Ir3 Ir 1.11018(4) 0.344912(10) 0.76391(3) 0.02407(9) Uani 1 1 d . . .
Ir4 Ir 0.92087(4) 0.376075(10) 0.54716(3) 0.02622(10) Uani 1 1 d . . .
Ir5 Ir 1.09432(4) 0.392027(10) 0.93347(3) 0.02589(9) Uani 1 1 d . . .
Mo1 Mo 1.06641(10) 0.42126(2) 0.72435(8) 0.02815(19) Uani 1 1 d . . .
Cl1 Cl 0.3468(5) 0.46361(12) 0.3871(6) 0.1025(18) Uani 1 1 d . . .
Cl2 Cl 0.3312(10) 0.49602(19) 0.1635(7) 0.157(3) Uani 1 1 d . . .
O124 O 0.7334(9) 0.4390(2) 0.5777(6) 0.0396(18) Uani 1 1 d . . .
O134 O 1.2558(9) 0.3863(2) 0.5813(7) 0.0411(19) Uani 1 1 d . . .
O221 O 0.5970(10) 0.4154(3) 0.7979(9) 0.058(2) Uani 1 1 d . . .
O222 O 0.6435(11) 0.3048(3) 0.6685(10) 0.068(3) Uani 1 1 d . . .
O331 O 1.4527(9) 0.3350(3) 0.8194(8) 0.051(2) Uani 1 1 d . . .
O332 O 1.0121(10) 0.2715(2) 0.6583(8) 0.052(2) Uani 1 1 d . . .
O551 O 1.4155(11) 0.4115(3) 1.0762(12) 0.094(4) Uani 1 1 d . . .
O552 O 0.9641(12) 0.4513(2) 1.0431(9) 0.063(3) Uani 1 1 d . . .
C3 C 1.0275(15) 0.4790(5) 0.6434(13) 0.0375(19) Uani 0.513(11) 1 d PG A 1
H3 H 0.9414 0.4843 0.5789 0.045 Uiso 0.513(11) 1 calc PR A 1
C2 C 1.0421(17) 0.4830(4) 0.7657(16) 0.0375(19) Uani 0.513(11) 1 d PG A 1
H2 H 0.9673 0.4912 0.7954 0.045 Uiso 0.513(11) 1 calc PR A 1
C1 C 1.191(2) 0.4720(5) 0.8347(9) 0.0375(19) Uani 0.513(11) 1 d PG A 1
H1 H 1.2309 0.4719 0.9175 0.045 Uiso 0.513(11) 1 calc PR A 1
C5 C 1.2684(13) 0.4613(4) 0.7550(16) 0.0375(19) Uani 0.513(11) 1 d PG A 1
H5 H 1.3678 0.4530 0.7764 0.045 Uiso 0.513(11) 1 calc PR A 1
C4 C 1.167(2) 0.4657(5) 0.6368(12) 0.0375(19) Uani 0.513(11) 1 d PG A 1
H4 H 1.1889 0.4606 0.5672 0.045 Uiso 0.513(11) 1 calc PR A 1
C3A C 1.107(2) 0.4697(5) 0.6178(10) 0.0375(19) Uani 0.487(11) 1 d PG A 2
H3A H 1.0676 0.4693 0.5350 0.045 Uiso 0.487(11) 1 calc PR A 2
C2A C 1.0314(14) 0.4824(5) 0.6963(17) 0.0375(19) Uani 0.487(11) 1 d PG A 2
H2A H 0.9336 0.4918 0.6739 0.045 Uiso 0.487(11) 1 calc PR A 2
C1A C 1.131(2) 0.4781(5) 0.8150(13) 0.0375(19) Uani 0.487(11) 1 d PG A 2
H1A H 1.1101 0.4842 0.8840 0.045 Uiso 0.487(11) 1 calc PR A 2
C5A C 1.2684(17) 0.4627(5) 0.8099(13) 0.0375(19) Uani 0.487(11) 1 d PG A 2
H5A H 1.3532 0.4571 0.8749 0.045 Uiso 0.487(11) 1 calc PR A 2
C4A C 1.2536(18) 0.4575(5) 0.6880(17) 0.0375(19) Uani 0.487(11) 1 d PG A 2
H4A H 1.3270 0.4479 0.6593 0.045 Uiso 0.487(11) 1 calc PR A 2
C6 C 0.9322(12) 0.3413(3) 0.3958(8) 0.033(2) Uani 1 1 d . . .
C7 C 0.9310(12) 0.3779(3) 0.3615(9) 0.035(2) Uani 1 1 d . . .
C8 C 0.7952(13) 0.3943(3) 0.3621(9) 0.037(3) Uani 1 1 d . . .
C9 C 0.7042(12) 0.3675(3) 0.3968(9) 0.033(2) Uani 1 1 d . . .
C10 C 0.7902(12) 0.3346(3) 0.4149(9) 0.030(2) Uani 1 1 d . . .
C11 C 1.0489(15) 0.3140(4) 0.3948(11) 0.049(3) Uani 1 1 d . . .
H11A H 1.1486 0.3240 0.4297 0.073 Uiso 1 1 calc R . .
H11B H 1.0350 0.3070 0.3141 0.073 Uiso 1 1 calc R . .
H11C H 1.0382 0.2934 0.4400 0.073 Uiso 1 1 calc R . .
C12 C 1.0523(15) 0.3957(4) 0.3233(10) 0.048(3) Uani 1 1 d . . .
H12A H 1.0530 0.4209 0.3390 0.072 Uiso 1 1 calc R . .
H12B H 1.0320 0.3918 0.2395 0.072 Uiso 1 1 calc R . .
H12C H 1.1495 0.3856 0.3671 0.072 Uiso 1 1 calc R . .
C13 C 0.7433(15) 0.4323(3) 0.3224(10) 0.048(3) Uani 1 1 d . . .
H13A H 0.6423 0.4358 0.3252 0.072 Uiso 1 1 calc R . .
H13B H 0.7436 0.4359 0.2424 0.072 Uiso 1 1 calc R . .
H13C H 0.8112 0.4491 0.3747 0.072 Uiso 1 1 calc R . .
C14 C 0.5474(13) 0.3723(3) 0.3993(11) 0.045(3) Uani 1 1 d . . .
H14A H 0.5267 0.3546 0.4507 0.068 Uiso 1 1 calc R . .
H14B H 0.4766 0.3697 0.3201 0.068 Uiso 1 1 calc R . .
H14C H 0.5372 0.3958 0.4288 0.068 Uiso 1 1 calc R . .
C15 C 0.7295(13) 0.2978(3) 0.4280(9) 0.037(3) Uani 1 1 d . . .
H15A H 0.8054 0.2846 0.4882 0.056 Uiso 1 1 calc R . .
H15B H 0.7047 0.2853 0.3534 0.056 Uiso 1 1 calc R . .
H15C H 0.6399 0.3002 0.4507 0.056 Uiso 1 1 calc R . .
C16 C 1.1872(11) 0.3076(3) 1.0220(9) 0.027(2) Uani 1 1 d . . .
C17 C 1.2216(13) 0.3148(3) 1.1430(9) 0.036(2) Uani 1 1 d . . .
H17 H 1.1871 0.3358 1.1679 0.043 Uiso 1 1 calc R . .
C18 C 1.3080(12) 0.2904(3) 1.2269(9) 0.037(3) Uani 1 1 d . . .
H18 H 1.3295 0.2950 1.3077 0.045 Uiso 1 1 calc R . .
C19 C 1.3632(12) 0.2587(3) 1.1906(10) 0.037(3) Uani 1 1 d . . .
H19 H 1.4201 0.2424 1.2468 0.044 Uiso 1 1 calc R . .
C20 C 1.3317(13) 0.2525(3) 1.0720(10) 0.038(3) Uani 1 1 d . . .
H20 H 1.3683 0.2319 1.0470 0.045 Uiso 1 1 calc R . .
C21 C 1.2449(13) 0.2768(3) 0.9870(9) 0.034(2) Uani 1 1 d . . .
H21 H 1.2257 0.2723 0.9063 0.041 Uiso 1 1 calc R . .
C22 C 1.0853(11) 0.3330(3) 0.9322(8) 0.025(2) Uani 1 1 d . . .
C23 C 0.9494(11) 0.3458(3) 0.9295(9) 0.027(2) Uani 1 1 d . . .
C24 C 0.8517(11) 0.3355(3) 0.9989(8) 0.025(2) Uani 1 1 d . . .
C25 C 0.7737(12) 0.3607(3) 1.0447(9) 0.033(2) Uani 1 1 d . . .
H25 H 0.7905 0.3850 1.0367 0.040 Uiso 1 1 calc R . .
C26 C 0.6721(12) 0.3502(3) 1.1018(10) 0.038(3) Uani 1 1 d . . .
H26 H 0.6207 0.3675 1.1304 0.045 Uiso 1 1 calc R . .
C27 C 0.6472(12) 0.3147(3) 1.1162(9) 0.039(3) Uani 1 1 d . . .
H27 H 0.5803 0.3077 1.1556 0.047 Uiso 1 1 calc R . .
C28 C 0.7205(14) 0.2899(4) 1.0725(12) 0.049(3) Uani 1 1 d . . .
H28 H 0.7015 0.2657 1.0807 0.059 Uiso 1 1 calc R . .
C29 C 0.8258(12) 0.2997(3) 1.0143(10) 0.038(3) Uani 1 1 d . . .
H29 H 0.8771 0.2822 0.9868 0.045 Uiso 1 1 calc R . .
C30 C 0.4141(17) 0.4971(4) 0.3155(18) 0.084(6) Uani 1 1 d . . .
H30A H 0.3947 0.5203 0.3449 0.101 Uiso 1 1 calc R . .
H30B H 0.5232 0.4945 0.3352 0.101 Uiso 1 1 calc R . .
C124 C 0.8451(12) 0.4214(3) 0.6190(9) 0.030(2) Uani 1 1 d . A .
C134 C 1.1558(12) 0.3900(3) 0.6215(10) 0.037(3) Uani 1 1 d . A .
C221 C 0.6879(12) 0.3984(3) 0.7825(10) 0.035(2) Uani 1 1 d . . .
C222 C 0.7154(13) 0.3299(3) 0.6951(10) 0.039(3) Uani 1 1 d . . .
C331 C 1.3275(13) 0.3392(3) 0.8002(9) 0.034(2) Uani 1 1 d . . .
C332 C 1.0483(12) 0.2998(3) 0.6914(10) 0.037(3) Uani 1 1 d . . .
C551 C 1.2938(15) 0.4035(3) 1.0221(12) 0.049(3) Uani 1 1 d . . .
C552 C 1.0149(14) 0.4283(3) 1.0056(10) 0.037(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir2 C222 1.905(12) . ?
Ir2 C221 1.924(11) . ?
Ir2 C23 2.148(10) . ?
Ir2 C124 2.532(10) . ?
Ir2 Ir3 2.6026(5) . ?
Ir2 Ir5 2.6957(5) . ?
Ir2 Ir4 2.8075(5) . ?
Ir2 Mo1 2.9333(9) . ?
Ir3 C332 1.892(12) . ?
Ir3 C331 1.938(12) . ?
Ir3 C22 2.131(9) . ?
Ir3 C134 2.517(12) . ?
Ir3 Ir5 2.7119(5) . ?
Ir3 Ir4 2.8479(5) . ?
Ir3 Mo1 2.8949(9) . ?
Ir4 C124 2.116(10) . ?
Ir4 C134 2.138(10) . ?
Ir4 C8 2.230(10) . ?
Ir4 C7 2.236(11) . ?
Ir4 C9 2.237(10) . ?
Ir4 C6 2.245(10) . ?
Ir4 C10 2.255(9) . ?
Ir4 Mo1 2.6904(10) . ?
Ir5 C551 1.860(13) . ?
Ir5 C552 1.877(11) . ?
Ir5 C23 2.182(10) . ?
Ir5 C22 2.206(9) . ?
Ir5 Mo1 2.6443(9) . ?
Mo1 C124 2.030(11) . ?
Mo1 C134 2.051(12) . ?
Mo1 C3A 2.306(17) . ?
Mo1 C4 2.312(16) . ?
Mo1 C2A 2.312(17) . ?
Mo1 C5 2.336(16) . ?
Mo1 C3 2.340(16) . ?
Mo1 C4A 2.355(17) . ?
Mo1 C1A 2.365(17) . ?
Mo1 C1 2.378(16) . ?
Mo1 C2 2.380(15) . ?
Mo1 C5A 2.391(16) . ?
Cl1 C30 1.739(17) . ?
Cl2 C30 1.72(2) . ?
O124 C124 1.192(12) . ?
O134 C134 1.185(13) . ?
O221 C221 1.120(13) . ?
O222 C222 1.132(14) . ?
O331 C331 1.123(13) . ?
O332 C332 1.139(13) . ?
O551 C551 1.145(15) . ?
O552 C552 1.138(13) . ?
C3 C2 1.4200 . ?
C3 C4 1.4200 . ?
C3 H3 0.9300 . ?
C2 C1 1.4200 . ?
C2 H2 0.9300 . ?
C1 C5 1.4200 . ?
C1 H1 0.9300 . ?
C5 C4 1.4200 . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C3A C4A 1.4200 . ?
C3A C2A 1.4200 . ?
C3A H3A 0.9300 . ?
C2A C1A 1.4200 . ?
C2A H2A 0.9300 . ?
C1A C5A 1.4200 . ?
C1A H1A 0.9300 . ?
C5A C4A 1.4200 . ?
C5A H5A 0.9300 . ?
C4A H4A 0.9300 . ?
C6 C7 1.424(16) . ?
C6 C10 1.434(15) . ?
C6 C11 1.493(16) . ?
C7 C8 1.406(16) . ?
C7 C12 1.502(16) . ?
C8 C9 1.453(15) . ?
C8 C13 1.521(16) . ?
C9 C10 1.443(15) . ?
C9 C14 1.481(16) . ?
C10 C15 1.513(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.388(14) . ?
C16 C17 1.392(14) . ?
C16 C22 1.506(14) . ?
C17 C18 1.395(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.410(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.360(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(14) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.343(14) . ?
C23 C24 1.463(13) . ?
C24 C29 1.379(15) . ?
C24 C25 1.402(14) . ?
C25 C26 1.388(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.351(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.420(16) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C222 Ir2 C221 94.1(5) . . ?
C222 Ir2 C23 94.4(4) . . ?
C221 Ir2 C23 102.1(4) . . ?
C222 Ir2 C124 118.5(4) . . ?
C221 Ir2 C124 80.4(4) . . ?
C23 Ir2 C124 146.9(4) . . ?
C222 Ir2 Ir3 102.3(3) . . ?
C221 Ir2 Ir3 162.9(3) . . ?
C23 Ir2 Ir3 72.5(3) . . ?
C124 Ir2 Ir3 95.4(2) . . ?
C222 Ir2 Ir5 144.9(4) . . ?
C221 Ir2 Ir5 102.1(3) . . ?
C23 Ir2 Ir5 52.1(3) . . ?
C124 Ir2 Ir5 94.9(2) . . ?
Ir3 Ir2 Ir5 61.544(14) . . ?
C222 Ir2 Ir4 92.1(3) . . ?
C221 Ir2 Ir4 121.0(3) . . ?
C23 Ir2 Ir4 135.8(3) . . ?
C124 Ir2 Ir4 46.3(2) . . ?
Ir3 Ir2 Ir4 63.392(14) . . ?
Ir5 Ir2 Ir4 105.260(17) . . ?
C222 Ir2 Mo1 147.8(3) . . ?
C221 Ir2 Mo1 104.9(3) . . ?
C23 Ir2 Mo1 106.4(3) . . ?
C124 Ir2 Mo1 42.8(2) . . ?
Ir3 Ir2 Mo1 62.72(2) . . ?
Ir5 Ir2 Mo1 55.84(2) . . ?
Ir4 Ir2 Mo1 55.84(2) . . ?
C332 Ir3 C331 98.2(5) . . ?
C332 Ir3 C22 97.5(4) . . ?
C331 Ir3 C22 101.2(4) . . ?
C332 Ir3 C134 112.5(4) . . ?
C331 Ir3 C134 80.2(4) . . ?
C22 Ir3 C134 149.6(4) . . ?
C332 Ir3 Ir2 99.0(3) . . ?
C331 Ir3 Ir2 162.5(3) . . ?
C22 Ir3 Ir2 73.3(3) . . ?
C134 Ir3 Ir2 96.2(3) . . ?
C332 Ir3 Ir5 146.3(4) . . ?
C331 Ir3 Ir5 102.3(3) . . ?
C22 Ir3 Ir5 52.5(3) . . ?
C134 Ir3 Ir5 97.3(3) . . ?
Ir2 Ir3 Ir5 60.918(14) . . ?
C332 Ir3 Ir4 86.9(3) . . ?
C331 Ir3 Ir4 122.6(3) . . ?
C22 Ir3 Ir4 135.0(3) . . ?
C134 Ir3 Ir4 46.5(2) . . ?
Ir2 Ir3 Ir4 61.813(14) . . ?
Ir5 Ir3 Ir4 103.737(17) . . ?
C332 Ir3 Mo1 142.7(3) . . ?
C331 Ir3 Mo1 103.1(3) . . ?
C22 Ir3 Mo1 107.8(3) . . ?
C134 Ir3 Mo1 43.8(3) . . ?
Ir2 Ir3 Mo1 64.23(2) . . ?
Ir5 Ir3 Mo1 56.16(2) . . ?
Ir4 Ir3 Mo1 55.86(2) . . ?
C124 Ir4 C134 94.0(4) . . ?
C124 Ir4 C8 90.9(4) . . ?
C134 Ir4 C8 118.0(4) . . ?
C124 Ir4 C7 120.0(4) . . ?
C134 Ir4 C7 91.9(4) . . ?
C8 Ir4 C7 36.7(4) . . ?
C124 Ir4 C9 95.9(4) . . ?
C134 Ir4 C9 153.9(4) . . ?
C8 Ir4 C9 38.0(4) . . ?
C7 Ir4 C9 62.3(4) . . ?
C124 Ir4 C6 153.2(4) . . ?
C134 Ir4 C6 99.3(4) . . ?
C8 Ir4 C6 62.3(4) . . ?
C7 Ir4 C6 37.1(4) . . ?
C9 Ir4 C6 63.0(4) . . ?
C124 Ir4 C10 130.8(4) . . ?
C134 Ir4 C10 134.5(4) . . ?
C8 Ir4 C10 62.2(4) . . ?
C7 Ir4 C10 61.5(4) . . ?
C9 Ir4 C10 37.5(4) . . ?
C6 Ir4 C10 37.2(4) . . ?
C124 Ir4 Mo1 48.2(3) . . ?
C134 Ir4 Mo1 48.6(3) . . ?
C8 Ir4 Mo1 123.1(3) . . ?
C7 Ir4 Mo1 125.3(3) . . ?
C9 Ir4 Mo1 143.6(3) . . ?
C6 Ir4 Mo1 147.5(3) . . ?
C10 Ir4 Mo1 173.2(3) . . ?
C124 Ir4 Ir2 60.0(3) . . ?
C134 Ir4 Ir2 99.9(3) . . ?
C8 Ir4 Ir2 134.2(3) . . ?
C7 Ir4 Ir2 168.2(3) . . ?
C9 Ir4 Ir2 105.9(3) . . ?
C6 Ir4 Ir2 138.5(3) . . ?
C10 Ir4 Ir2 108.9(3) . . ?
Mo1 Ir4 Ir2 64.45(2) . . ?
C124 Ir4 Ir3 98.7(3) . . ?
C134 Ir4 Ir3 58.6(3) . . ?
C8 Ir4 Ir3 169.9(3) . . ?
C7 Ir4 Ir3 133.6(3) . . ?
C9 Ir4 Ir3 142.5(3) . . ?
C6 Ir4 Ir3 108.0(3) . . ?
C10 Ir4 Ir3 112.5(3) . . ?
Mo1 Ir4 Ir3 62.95(2) . . ?
Ir2 Ir4 Ir3 54.794(13) . . ?
C551 Ir5 C552 92.6(5) . . ?
C551 Ir5 C23 133.7(5) . . ?
C552 Ir5 C23 104.3(4) . . ?
C551 Ir5 C22 105.2(5) . . ?
C552 Ir5 C22 134.7(4) . . ?
C23 Ir5 C22 35.6(4) . . ?
C551 Ir5 Mo1 102.1(4) . . ?
C552 Ir5 Mo1 101.4(3) . . ?
C23 Ir5 Mo1 115.8(3) . . ?
C22 Ir5 Mo1 114.5(2) . . ?
C551 Ir5 Ir2 162.7(4) . . ?
C552 Ir5 Ir2 102.3(4) . . ?
C23 Ir5 Ir2 50.9(3) . . ?
C22 Ir5 Ir2 70.3(2) . . ?
Mo1 Ir5 Ir2 66.63(2) . . ?
C551 Ir5 Ir3 106.4(4) . . ?
C552 Ir5 Ir3 158.5(4) . . ?
C23 Ir5 Ir3 69.8(3) . . ?
C22 Ir5 Ir3 50.1(2) . . ?
Mo1 Ir5 Ir3 65.42(2) . . ?
Ir2 Ir5 Ir3 57.538(14) . . ?
C124 Mo1 C134 99.4(4) . . ?
C124 Mo1 C3A 88.6(5) . . ?
C134 Mo1 C3A 87.0(6) . . ?
C124 Mo1 C4 101.6(5) . . ?
C134 Mo1 C4 80.6(5) . . ?
C3A Mo1 C4 13.7(5) . . ?
C124 Mo1 C2A 80.9(4) . . ?
C134 Mo1 C2A 122.7(6) . . ?
C3A Mo1 C2A 35.8(2) . . ?
C4 Mo1 C2A 44.6(5) . . ?
C124 Mo1 C5 134.2(4) . . ?
C134 Mo1 C5 89.7(5) . . ?
C3A Mo1 C5 46.8(4) . . ?
C4 Mo1 C5 35.6(2) . . ?
C2A Mo1 C5 57.3(4) . . ?
C124 Mo1 C3 75.8(4) . . ?
C134 Mo1 C3 108.6(6) . . ?
C3A Mo1 C3 23.7(5) . . ?
C4 Mo1 C3 35.5(2) . . ?
C2A Mo1 C3 15.5(5) . . ?
C5 Mo1 C3 58.9(3) . . ?
C124 Mo1 C4A 123.3(5) . . ?
C134 Mo1 C4A 75.5(5) . . ?
C3A Mo1 C4A 35.5(2) . . ?
C4 Mo1 C4A 21.9(5) . . ?
C2A Mo1 C4A 59.0(3) . . ?
C5 Mo1 C4A 19.0(4) . . ?
C3 Mo1 C4A 54.5(5) . . ?
C124 Mo1 C1A 109.5(6) . . ?
C134 Mo1 C1A 133.5(5) . . ?
C3A Mo1 C1A 58.9(3) . . ?
C4 Mo1 C1A 58.8(4) . . ?
C2A Mo1 C1A 35.3(2) . . ?
C5 Mo1 C1A 44.2(5) . . ?
C3 Mo1 C1A 48.9(4) . . ?
C4A Mo1 C1A 58.3(3) . . ?
C124 Mo1 C1 123.4(5) . . ?
C134 Mo1 C1 124.1(5) . . ?
C3A Mo1 C1 62.6(4) . . ?
C4 Mo1 C1 58.6(3) . . ?
C2A Mo1 C1 46.7(4) . . ?
C5 Mo1 C1 35.0(2) . . ?
C3 Mo1 C1 58.3(3) . . ?
C4A Mo1 C1 52.1(4) . . ?
C1A Mo1 C1 14.0(4) . . ?
C124 Mo1 C2 88.8(5) . . ?
C134 Mo1 C2 139.2(5) . . ?
C3A Mo1 C2 53.0(5) . . ?
C4 Mo1 C2 58.6(3) . . ?
C2A Mo1 C2 19.5(5) . . ?
C5 Mo1 C2 58.3(3) . . ?
C3 Mo1 C2 35.0(2) . . ?
C4A Mo1 C2 66.9(5) . . ?
C1A Mo1 C2 21.0(4) . . ?
C1 Mo1 C2 34.7(2) . . ?
C124 Mo1 C5A 139.4(4) . . ?
C134 Mo1 C5A 101.8(6) . . ?
C3A Mo1 C5A 58.5(3) . . ?
C4 Mo1 C5A 49.3(4) . . ?
C2A Mo1 C5A 58.5(3) . . ?
C5 Mo1 C5A 15.8(5) . . ?
C3 Mo1 C5A 64.7(4) . . ?
C4A Mo1 C5A 34.8(2) . . ?
C1A Mo1 C5A 34.7(2) . . ?
C1 Mo1 C5A 22.5(5) . . ?
C2 Mo1 C5A 53.2(4) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 Mo1 74.1(6) . . ?
C4 C3 Mo1 71.2(6) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Mo1 C3 H3 120.5 . . ?
C1 C2 C3 108.0 . . ?
C1 C2 Mo1 72.6(6) . . ?
C3 C2 Mo1 70.9(6) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Mo1 C2 H2 122.2 . . ?
C2 C1 C5 108.0 . . ?
C2 C1 Mo1 72.7(6) . . ?
C5 C1 Mo1 70.9(6) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Mo1 C1 H1 122.1 . . ?
C1 C5 C4 108.0 . . ?
C1 C5 Mo1 74.1(6) . . ?
C4 C5 Mo1 71.3(6) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Mo1 C5 H5 120.4 . . ?
C5 C4 C3 108.0 . . ?
C5 C4 Mo1 73.1(6) . . ?
C3 C4 Mo1 73.3(6) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Mo1 C4 H4 119.4 . . ?
C4A C3A C2A 108.0 . . ?
C4A C3A Mo1 74.2(6) . . ?
C2A C3A Mo1 72.3(6) . . ?
C4A C3A H3A 126.0 . . ?
C2A C3A H3A 126.0 . . ?
Mo1 C3A H3A 119.4 . . ?
C3A C2A C1A 108.0 . . ?
C3A C2A Mo1 71.9(6) . . ?
C1A C2A Mo1 74.4(6) . . ?
C3A C2A H2A 126.0 . . ?
C1A C2A H2A 126.0 . . ?
Mo1 C2A H2A 119.6 . . ?
C5A C1A C2A 108.0 . . ?
C5A C1A Mo1 73.6(6) . . ?
C2A C1A Mo1 70.3(6) . . ?
C5A C1A H1A 126.0 . . ?
C2A C1A H1A 126.0 . . ?
Mo1 C1A H1A 121.8 . . ?
C4A C5A C1A 108.0 . . ?
C4A C5A Mo1 71.2(6) . . ?
C1A C5A Mo1 71.6(6) . . ?
C4A C5A H5A 126.0 . . ?
C1A C5A H5A 126.0 . . ?
Mo1 C5A H5A 122.8 . . ?
C5A C4A C3A 108.0 . . ?
C5A C4A Mo1 74.0(6) . . ?
C3A C4A Mo1 70.4(6) . . ?
C5A C4A H4A 126.0 . . ?
C3A C4A H4A 126.0 . . ?
Mo1 C4A H4A 121.4 . . ?
C7 C6 C10 106.9(10) . . ?
C7 C6 C11 126.2(10) . . ?
C10 C6 C11 126.4(11) . . ?
C7 C6 Ir4 71.1(6) . . ?
C10 C6 Ir4 71.8(5) . . ?
C11 C6 Ir4 128.7(8) . . ?
C8 C7 C6 109.8(10) . . ?
C8 C7 C12 125.1(11) . . ?
C6 C7 C12 125.0(11) . . ?
C8 C7 Ir4 71.4(6) . . ?
C6 C7 Ir4 71.8(6) . . ?
C12 C7 Ir4 126.0(7) . . ?
C7 C8 C9 108.1(10) . . ?
C7 C8 C13 126.8(11) . . ?
C9 C8 C13 124.9(11) . . ?
C7 C8 Ir4 71.9(6) . . ?
C9 C8 Ir4 71.3(5) . . ?
C13 C8 Ir4 126.9(8) . . ?
C10 C9 C8 106.3(10) . . ?
C10 C9 C14 127.1(10) . . ?
C8 C9 C14 126.3(10) . . ?
C10 C9 Ir4 71.9(6) . . ?
C8 C9 Ir4 70.8(6) . . ?
C14 C9 Ir4 127.2(8) . . ?
C6 C10 C9 108.9(9) . . ?
C6 C10 C15 124.6(10) . . ?
C9 C10 C15 125.5(10) . . ?
C6 C10 Ir4 71.1(6) . . ?
C9 C10 Ir4 70.6(5) . . ?
C15 C10 Ir4 133.3(7) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.2(10) . . ?
C21 C16 C22 121.6(9) . . ?
C17 C16 C22 119.2(9) . . ?
C16 C17 C18 119.6(10) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.8(10) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 118.8(10) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 120.9(10) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.6(10) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C16 127.7(9) . . ?
C23 C22 Ir3 107.0(7) . . ?
C16 C22 Ir3 123.9(7) . . ?
C23 C22 Ir5 71.2(6) . . ?
C16 C22 Ir5 127.5(6) . . ?
Ir3 C22 Ir5 77.4(3) . . ?
C22 C23 C24 130.3(9) . . ?
C22 C23 Ir2 107.2(7) . . ?
C24 C23 Ir2 118.5(7) . . ?
C22 C23 Ir5 73.2(6) . . ?
C24 C23 Ir5 133.5(7) . . ?
Ir2 C23 Ir5 77.0(3) . . ?
C29 C24 C25 117.6(9) . . ?
C29 C24 C23 119.7(9) . . ?
C25 C24 C23 122.6(9) . . ?
C26 C25 C24 121.4(11) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 120.4(11) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 119.4(11) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 121.6(12) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C28 119.6(11) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
Cl2 C30 Cl1 112.7(10) . . ?
Cl2 C30 H30A 109.0 . . ?
Cl1 C30 H30A 109.0 . . ?
Cl2 C30 H30B 109.0 . . ?
Cl1 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
O124 C124 Mo1 145.9(8) . . ?
O124 C124 Ir4 129.5(8) . . ?
Mo1 C124 Ir4 80.9(4) . . ?
O124 C124 Ir2 120.3(8) . . ?
Mo1 C124 Ir2 79.2(3) . . ?
Ir4 C124 Ir2 73.7(3) . . ?
O134 C134 Mo1 146.2(9) . . ?
O134 C134 Ir4 129.6(9) . . ?
Mo1 C134 Ir4 79.9(4) . . ?
O134 C134 Ir3 121.3(8) . . ?
Mo1 C134 Ir3 77.9(4) . . ?
Ir4 C134 Ir3 74.9(3) . . ?
O221 C221 Ir2 179.3(12) . . ?
O222 C222 Ir2 173.5(12) . . ?
O331 C331 Ir3 178.2(11) . . ?
O332 C332 Ir3 173.4(11) . . ?
O551 C551 Ir5 178.2(12) . . ?
O552 C552 Ir5 176.0(11) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.251
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6b
_database_code_depnum_ccdc_archive 'CCDC 1018841'
_audit_update_record             
;
2014-08-11 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H30 Ir4 O8 W, C H2 Cl2'
_chemical_formula_sum            'C38 H32 Cl2 Ir4 O8 W'
_chemical_formula_weight         1640.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   28.5670(5)
_cell_length_b                   10.11050(10)
_cell_length_c                   28.6713(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2678(7)
_cell_angle_gamma                90.00
_cell_volume                     7988.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    115079
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    200(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5920
_exptl_absorpt_coefficient_mu    16.330

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.010
1 0 0 0.010
0 0 -1 0.090
0 0 1 0.140
0 -1 3 0.166
0 1 -3 0.100
0 1 2 0.177
0 -1 -2 0.158


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_process_details   
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9169
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         27.52
_reflns_number_total             9169
_reflns_number_gt                6581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Microsoft Office 2000'

_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 Cp ligand (C1-C5) exhibited positional disorder. This was successfully 
 modelled using a two-level model with 0.59(0.01):0.41 occupancy levels, in 
 conjunction with anisotropic displacement parameter restraints.

 Anisotropic displacement parameter restraints were also applied to the 
 lattice dichloromethane molecules.
;

_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)+(0.0447P)²+31.5129P] 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         9169
_refine_ls_number_parameters     459
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.035
_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
Ir2 Ir 0.184501(14) 0.07445(3) 0.147408(11) 0.02962(9) Uani 1 1 d . . .
Ir3 Ir 0.188167(13) 0.06708(3) 0.057563(11) 0.02801(9) Uani 1 1 d . . .
Ir4 Ir 0.273925(14) -0.00148(3) 0.131168(11) 0.02925(9) Uani 1 1 d . . .
Ir5 Ir 0.117396(14) -0.06779(3) 0.083912(12) 0.03234(9) Uani 1 1 d . . .
W1 W 0.203001(15) -0.18271(3) 0.107138(12) 0.03169(10) Uani 1 1 d . . .
Cl1 Cl 0.45484(18) 0.1357(5) 0.2135(2) 0.140(2) Uani 1 1 d U . .
Cl2 Cl 0.4513(4) -0.4588(9) 0.2166(3) 0.263(4) Uani 1 1 d U . .
O124 O 0.2560(3) -0.1530(6) 0.2166(2) 0.0442(17) Uani 1 1 d . . .
O134 O 0.2686(2) -0.1420(6) 0.0369(2) 0.0363(15) Uani 1 1 d . . .
O221 O 0.1594(3) 0.0090(8) 0.2419(3) 0.074(3) Uani 1 1 d . . .
O222 O 0.2279(3) 0.3439(6) 0.1794(2) 0.0511(19) Uani 1 1 d . . .
O331 O 0.1679(3) -0.0258(7) -0.0472(2) 0.0526(19) Uani 1 1 d . . .
O332 O 0.2359(3) 0.3325(6) 0.0490(2) 0.0479(18) Uani 1 1 d . . .
O551 O 0.0631(4) -0.2248(8) -0.0031(3) 0.080(3) Uani 1 1 d . . .
O552 O 0.0733(3) -0.2091(8) 0.1545(3) 0.066(2) Uani 1 1 d . . .
C1 C 0.2260(8) -0.3812(15) 0.1502(6) 0.0421(19) Uani 0.591(11) 1 d P A 1
H1 H 0.2418 -0.3793 0.1831 0.051 Uiso 0.591(11) 1 calc PR A 1
C2 C 0.2467(7) -0.3802(15) 0.1118(7) 0.0421(19) Uani 0.591(11) 1 d P A 1
H2 H 0.2799 -0.3813 0.1150 0.051 Uiso 0.591(11) 1 calc PR A 1
C3 C 0.2115(8) -0.3772(17) 0.0673(6) 0.0421(19) Uani 0.591(11) 1 d P A 1
H3 H 0.2167 -0.3705 0.0367 0.051 Uiso 0.591(11) 1 calc PR A 1
C4 C 0.1658(8) -0.3866(16) 0.0787(7) 0.0421(19) Uani 0.591(11) 1 d P A 1
H4 H 0.1354 -0.3921 0.0567 0.051 Uiso 0.591(11) 1 calc PR A 1
C4A C 0.1582(5) -0.3817(19) 0.0966(8) 0.0421(19) Uani 0.409(11) 1 d PG A 2
H4A H 0.1248 -0.3817 0.0923 0.051 Uiso 0.409(11) 1 calc PR A 2
C5A C 0.1940(9) -0.3862(19) 0.1415(5) 0.0421(19) Uani 0.409(11) 1 d PG A 2
H5A H 0.1882 -0.3896 0.1719 0.051 Uiso 0.409(11) 1 calc PR A 2
C1A C 0.2403(6) -0.3845(19) 0.1319(7) 0.0421(19) Uani 0.409(11) 1 d PG A 2
H1A H 0.2701 -0.3866 0.1549 0.051 Uiso 0.409(11) 1 calc PR A 2
C2A C 0.2331(7) -0.3790(19) 0.0810(8) 0.0421(19) Uani 0.409(11) 1 d PG A 2
H2A H 0.2574 -0.3769 0.0649 0.051 Uiso 0.409(11) 1 calc PR A 2
C3A C 0.1824(8) -0.3773(18) 0.0592(5) 0.0421(19) Uani 0.409(11) 1 d PG A 2
H3A H 0.1675 -0.3739 0.0262 0.051 Uiso 0.409(11) 1 calc PR A 2
C5 C 0.1753(8) -0.3859(17) 0.1283(7) 0.0421(19) Uani 0.591(11) 1 d P A 1
H5 H 0.1516 -0.3882 0.1452 0.051 Uiso 0.591(11) 1 calc PR A 1
C6 C 0.3508(3) -0.0390(10) 0.1294(3) 0.038(2) Uani 1 1 d . . .
C7 C 0.3477(3) -0.0481(9) 0.1785(3) 0.038(2) Uani 1 1 d . . .
C8 C 0.3325(4) 0.0820(9) 0.1917(3) 0.040(2) Uani 1 1 d . . .
C9 C 0.3281(3) 0.1673(9) 0.1501(3) 0.035(2) Uani 1 1 d . . .
C10 C 0.3380(4) 0.0914(9) 0.1121(3) 0.039(2) Uani 1 1 d . . .
C11 C 0.3688(4) -0.1465(12) 0.1023(4) 0.060(3) Uani 1 1 d . . .
H11A H 0.3710 -0.2281 0.1199 0.089 Uiso 1 1 calc R . .
H11B H 0.4002 -0.1232 0.0987 0.089 Uiso 1 1 calc R . .
H11C H 0.3465 -0.1570 0.0709 0.089 Uiso 1 1 calc R . .
C12 C 0.3613(4) -0.1633(11) 0.2112(4) 0.061(3) Uani 1 1 d . . .
H12A H 0.3419 -0.1638 0.2340 0.091 Uiso 1 1 calc R . .
H12B H 0.3949 -0.1573 0.2284 0.091 Uiso 1 1 calc R . .
H12C H 0.3557 -0.2434 0.1926 0.091 Uiso 1 1 calc R . .
C13 C 0.3282(4) 0.1188(11) 0.2411(3) 0.056(3) Uani 1 1 d . . .
H13A H 0.3099 0.1992 0.2391 0.084 Uiso 1 1 calc R . .
H13B H 0.3600 0.1315 0.2624 0.084 Uiso 1 1 calc R . .
H13C H 0.3120 0.0493 0.2534 0.084 Uiso 1 1 calc R . .
C14 C 0.3246(4) 0.3159(9) 0.1507(4) 0.055(3) Uani 1 1 d . . .
H14A H 0.3034 0.3459 0.1208 0.083 Uiso 1 1 calc R . .
H14B H 0.3563 0.3535 0.1546 0.083 Uiso 1 1 calc R . .
H14C H 0.3120 0.3430 0.1771 0.083 Uiso 1 1 calc R . .
C15 C 0.3407(4) 0.1420(11) 0.0640(3) 0.052(3) Uani 1 1 d . . .
H15A H 0.3261 0.0791 0.0394 0.078 Uiso 1 1 calc R . .
H15B H 0.3741 0.1549 0.0643 0.078 Uiso 1 1 calc R . .
H15C H 0.3237 0.2247 0.0575 0.078 Uiso 1 1 calc R . .
C16 C 0.0851(3) 0.2056(9) 0.0157(3) 0.033(2) Uani 1 1 d . . .
C17 C 0.0767(4) 0.3384(9) 0.0183(3) 0.044(3) Uani 1 1 d . . .
H17 H 0.0918 0.3836 0.0465 0.052 Uiso 1 1 calc R . .
C18 C 0.0470(4) 0.4072(11) -0.0190(4) 0.051(3) Uani 1 1 d . . .
H18 H 0.0406 0.4963 -0.0155 0.061 Uiso 1 1 calc R . .
C19 C 0.0261(4) 0.3403(11) -0.0633(4) 0.055(3) Uani 1 1 d . . .
H19 H 0.0068 0.3853 -0.0897 0.066 Uiso 1 1 calc R . .
C20 C 0.0351(4) 0.2099(10) -0.0659(4) 0.050(3) Uani 1 1 d . . .
H20 H 0.0211 0.1648 -0.0944 0.061 Uiso 1 1 calc R . .
C21 C 0.0643(4) 0.1415(10) -0.0276(3) 0.043(2) Uani 1 1 d . . .
H21 H 0.0701 0.0519 -0.0309 0.051 Uiso 1 1 calc R . .
C22 C 0.1191(3) 0.1360(8) 0.0568(3) 0.034(2) Uani 1 1 d . . .
C23 C 0.1168(3) 0.1427(8) 0.1058(3) 0.032(2) Uani 1 1 d . . .
C24 C 0.0795(4) 0.2112(9) 0.1228(3) 0.039(2) Uani 1 1 d . . .
C25 C 0.0903(4) 0.3203(11) 0.1530(4) 0.054(3) Uani 1 1 d . . .
H25 H 0.1225 0.3467 0.1642 0.065 Uiso 1 1 calc R . .
C26 C 0.0548(5) 0.3914(12) 0.1669(4) 0.061(3) Uani 1 1 d . . .
H26 H 0.0632 0.4655 0.1866 0.073 Uiso 1 1 calc R . .
C27 C 0.0074(5) 0.3524(12) 0.1517(4) 0.068(4) Uani 1 1 d . . .
H27 H -0.0164 0.3993 0.1614 0.081 Uiso 1 1 calc R . .
C28 C -0.0051(5) 0.2440(15) 0.1220(5) 0.084(4) Uani 1 1 d . . .
H28 H -0.0373 0.2172 0.1116 0.100 Uiso 1 1 calc R . .
C29 C 0.0313(4) 0.1741(12) 0.1077(4) 0.063(3) Uani 1 1 d . . .
H29 H 0.0227 0.1011 0.0875 0.075 Uiso 1 1 calc R . .
C30 C 0.5000 0.216(3) 0.2500 0.140(2) Uani 1 2 d SU . .
H30A H 0.4861 0.2732 0.2700 0.167 Uiso 0.50 1 calc PR . .
H30B H 0.5139 0.2732 0.2300 0.167 Uiso 0.50 1 calc PR . .
C31 C 0.5000 -0.388(5) 0.2500 0.263(4) Uani 1 2 d SU . .
H31A H 0.5113 -0.3305 0.2283 0.316 Uiso 0.50 1 calc PR . .
H31B H 0.4887 -0.3305 0.2717 0.316 Uiso 0.50 1 calc PR . .
C124 C 0.2412(4) -0.1292(9) 0.1740(3) 0.038(2) Uani 1 1 d . A .
C134 C 0.2489(4) -0.1199(9) 0.0682(3) 0.035(2) Uani 1 1 d . A .
C221 C 0.1690(4) 0.0342(9) 0.2071(4) 0.042(2) Uani 1 1 d . . .
C222 C 0.2137(4) 0.2399(10) 0.1684(3) 0.039(2) Uani 1 1 d . . .
C331 C 0.1763(4) 0.0103(9) -0.0090(3) 0.038(2) Uani 1 1 d . . .
C332 C 0.2185(4) 0.2308(9) 0.0520(3) 0.033(2) Uani 1 1 d . . .
C551 C 0.0832(4) -0.1615(10) 0.0290(4) 0.049(3) Uani 1 1 d . . .
C552 C 0.0892(4) -0.1541(10) 0.1264(3) 0.047(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir2 C222 1.895(10) . ?
Ir2 C221 1.921(10) . ?
Ir2 C23 2.104(9) . ?
Ir2 C124 2.606(9) . ?
Ir2 Ir3 2.6066(4) . ?
Ir2 Ir5 2.6869(5) . ?
Ir2 Ir4 2.8211(5) . ?
Ir2 W1 2.9485(5) . ?
Ir3 C332 1.895(10) . ?
Ir3 C331 1.935(9) . ?
Ir3 C22 2.087(9) . ?
Ir3 C134 2.530(10) . ?
Ir3 Ir5 2.7059(5) . ?
Ir3 Ir4 2.8658(5) . ?
Ir3 W1 2.8741(5) . ?
Ir4 C134 2.126(8) . ?
Ir4 C124 2.158(8) . ?
Ir4 C8 2.236(9) . ?
Ir4 C7 2.236(9) . ?
Ir4 C6 2.243(9) . ?
Ir4 C10 2.249(9) . ?
Ir4 C9 2.271(9) . ?
Ir4 W1 2.6836(5) . ?
Ir5 C552 1.847(10) . ?
Ir5 C551 1.877(10) . ?
Ir5 C22 2.208(8) . ?
Ir5 C23 2.220(8) . ?
Ir5 W1 2.6299(5) . ?
W1 C124 2.015(10) . ?
W1 C134 2.034(9) . ?
W1 C3 2.318(17) . ?
W1 C5A 2.324(19) . ?
W1 C1A 2.325(18) . ?
W1 C5 2.339(17) . ?
W1 C2 2.339(17) . ?
W1 C1 2.358(17) . ?
W1 C4A 2.361(18) . ?
W1 C2A 2.362(18) . ?
W1 C4 2.364(17) . ?
W1 C3A 2.384(17) . ?
Cl1 C30 1.645(13) . ?
Cl2 C31 1.63(2) . ?
O124 C124 1.206(10) . ?
O134 C134 1.200(10) . ?
O221 C221 1.131(11) . ?
O222 C222 1.141(11) . ?
O331 C331 1.120(10) . ?
O332 C332 1.155(10) . ?
O551 C551 1.143(11) . ?
O552 C552 1.166(11) . ?
C1 C2 1.38(2) . ?
C1 C5 1.42(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.40(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.43(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.38(2) . ?
C4 H4 0.9300 . ?
C4A C5A 1.4200 . ?
C4A C3A 1.4200 . ?
C4A H4A 0.9300 . ?
C5A C1A 1.4200 . ?
C5A H5A 0.9300 . ?
C1A C2A 1.4200 . ?
C1A H1A 0.9300 . ?
C2A C3A 1.4200 . ?
C2A H2A 0.9300 . ?
C3A H3A 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.423(13) . ?
C6 C7 1.436(12) . ?
C6 C11 1.503(13) . ?
C7 C8 1.465(13) . ?
C7 C12 1.482(13) . ?
C8 C9 1.450(12) . ?
C8 C13 1.500(12) . ?
C9 C10 1.421(12) . ?
C9 C14 1.506(13) . ?
C10 C15 1.491(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.369(12) . ?
C16 C21 1.389(12) . ?
C16 C22 1.491(12) . ?
C17 C18 1.367(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.422(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.349(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.426(12) . ?
C23 C24 1.458(12) . ?
C24 C29 1.383(15) . ?
C24 C25 1.385(13) . ?
C25 C26 1.385(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.405(16) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 Cl1 1.645(13) 2_655 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 Cl2 1.63(2) 2_655 ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C222 Ir2 C221 95.1(4) . . ?
C222 Ir2 C23 98.8(4) . . ?
C221 Ir2 C23 100.5(4) . . ?
C222 Ir2 C124 114.6(4) . . ?
C221 Ir2 C124 81.0(3) . . ?
C23 Ir2 C124 146.4(3) . . ?
C222 Ir2 Ir3 102.2(3) . . ?
C221 Ir2 Ir3 162.4(3) . . ?
C23 Ir2 Ir3 73.7(2) . . ?
C124 Ir2 Ir3 94.78(19) . . ?
C222 Ir2 Ir5 149.7(3) . . ?
C221 Ir2 Ir5 101.5(3) . . ?
C23 Ir2 Ir5 53.5(2) . . ?
C124 Ir2 Ir5 93.1(2) . . ?
Ir3 Ir2 Ir5 61.462(13) . . ?
C222 Ir2 Ir4 87.2(3) . . ?
C221 Ir2 Ir4 121.4(3) . . ?
C23 Ir2 Ir4 137.1(2) . . ?
C124 Ir2 Ir4 46.64(19) . . ?
Ir3 Ir2 Ir4 63.597(13) . . ?
Ir5 Ir2 Ir4 104.953(14) . . ?
C222 Ir2 W1 142.5(3) . . ?
C221 Ir2 W1 105.6(3) . . ?
C23 Ir2 W1 107.5(2) . . ?
C124 Ir2 W1 42.0(2) . . ?
Ir3 Ir2 W1 61.953(12) . . ?
Ir5 Ir2 W1 55.402(13) . . ?
Ir4 Ir2 W1 55.385(12) . . ?
C332 Ir3 C331 98.2(3) . . ?
C332 Ir3 C22 99.2(4) . . ?
C331 Ir3 C22 99.7(4) . . ?
C332 Ir3 C134 110.4(3) . . ?
C331 Ir3 C134 80.5(3) . . ?
C22 Ir3 C134 150.2(3) . . ?
C332 Ir3 Ir2 101.3(2) . . ?
C331 Ir3 Ir2 160.2(3) . . ?
C22 Ir3 Ir2 73.6(2) . . ?
C134 Ir3 Ir2 96.12(19) . . ?
C332 Ir3 Ir5 148.8(3) . . ?
C331 Ir3 Ir5 100.1(3) . . ?
C22 Ir3 Ir5 53.0(2) . . ?
C134 Ir3 Ir5 97.4(2) . . ?
Ir2 Ir3 Ir5 60.730(13) . . ?
C332 Ir3 Ir4 87.2(3) . . ?
C331 Ir3 Ir4 123.3(3) . . ?
C22 Ir3 Ir4 135.3(2) . . ?
C134 Ir3 Ir4 45.90(18) . . ?
Ir2 Ir3 Ir4 61.848(12) . . ?
Ir5 Ir3 Ir4 103.250(14) . . ?
C332 Ir3 W1 142.9(3) . . ?
C331 Ir3 W1 101.0(3) . . ?
C22 Ir3 W1 108.3(2) . . ?
C134 Ir3 W1 43.6(2) . . ?
Ir2 Ir3 W1 64.878(12) . . ?
Ir5 Ir3 W1 56.140(13) . . ?
Ir4 Ir3 W1 55.749(12) . . ?
C134 Ir4 C124 92.7(4) . . ?
C134 Ir4 C8 152.5(4) . . ?
C124 Ir4 C8 97.6(4) . . ?
C134 Ir4 C7 116.7(4) . . ?
C124 Ir4 C7 90.5(4) . . ?
C8 Ir4 C7 38.2(3) . . ?
C134 Ir4 C6 89.9(4) . . ?
C124 Ir4 C6 119.0(4) . . ?
C8 Ir4 C6 62.8(3) . . ?
C7 Ir4 C6 37.4(3) . . ?
C134 Ir4 C10 98.2(3) . . ?
C124 Ir4 C10 153.0(4) . . ?
C8 Ir4 C10 62.6(3) . . ?
C7 Ir4 C10 62.5(3) . . ?
C6 Ir4 C10 36.9(3) . . ?
C134 Ir4 C9 133.0(3) . . ?
C124 Ir4 C9 133.1(3) . . ?
C8 Ir4 C9 37.5(3) . . ?
C7 Ir4 C9 62.6(3) . . ?
C6 Ir4 C9 61.5(3) . . ?
C10 Ir4 C9 36.6(3) . . ?
C134 Ir4 W1 48.3(3) . . ?
C124 Ir4 W1 47.7(3) . . ?
C8 Ir4 W1 144.8(2) . . ?
C7 Ir4 W1 122.6(2) . . ?
C6 Ir4 W1 123.8(2) . . ?
C10 Ir4 W1 146.2(2) . . ?
C9 Ir4 W1 174.3(2) . . ?
C134 Ir4 Ir2 100.2(3) . . ?
C124 Ir4 Ir2 61.4(2) . . ?
C8 Ir4 Ir2 107.1(3) . . ?
C7 Ir4 Ir2 135.0(2) . . ?
C6 Ir4 Ir2 169.9(2) . . ?
C10 Ir4 Ir2 139.2(2) . . ?
C9 Ir4 Ir2 110.2(2) . . ?
W1 Ir4 Ir2 64.718(13) . . ?
C134 Ir4 Ir3 58.7(3) . . ?
C124 Ir4 Ir3 98.6(3) . . ?
C8 Ir4 Ir3 143.2(3) . . ?
C7 Ir4 Ir3 169.8(2) . . ?
C6 Ir4 Ir3 132.6(2) . . ?
C10 Ir4 Ir3 108.2(2) . . ?
C9 Ir4 Ir3 113.0(2) . . ?
W1 Ir4 Ir3 62.283(13) . . ?
Ir2 Ir4 Ir3 54.554(11) . . ?
C552 Ir5 C551 95.4(4) . . ?
C552 Ir5 C22 136.7(4) . . ?
C551 Ir5 C22 103.3(4) . . ?
C552 Ir5 C23 103.2(4) . . ?
C551 Ir5 C23 132.8(4) . . ?
C22 Ir5 C23 37.6(3) . . ?
C552 Ir5 W1 99.3(3) . . ?
C551 Ir5 W1 103.5(3) . . ?
C22 Ir5 W1 113.3(2) . . ?
C23 Ir5 W1 115.4(2) . . ?
C552 Ir5 Ir2 99.4(3) . . ?
C551 Ir5 Ir2 163.7(3) . . ?
C22 Ir5 Ir2 70.2(2) . . ?
C23 Ir5 Ir2 49.7(2) . . ?
W1 Ir5 Ir2 67.353(14) . . ?
C552 Ir5 Ir3 155.5(3) . . ?
C551 Ir5 Ir3 106.4(3) . . ?
C22 Ir5 Ir3 49.0(2) . . ?
C23 Ir5 Ir3 70.0(2) . . ?
W1 Ir5 Ir3 65.167(14) . . ?
Ir2 Ir5 Ir3 57.808(12) . . ?
C124 W1 C134 99.9(4) . . ?
C124 W1 C3 126.6(6) . . ?
C134 W1 C3 80.1(5) . . ?
C124 W1 C5A 85.8(5) . . ?
C134 W1 C5A 131.9(6) . . ?
C3 W1 C5A 59.7(6) . . ?
C124 W1 C1A 81.7(5) . . ?
C134 W1 C1A 97.6(7) . . ?
C3 W1 C1A 46.2(6) . . ?
C5A W1 C1A 35.6(3) . . ?
C124 W1 C5 97.2(5) . . ?
C134 W1 C5 136.7(5) . . ?
C3 W1 C5 57.9(6) . . ?
C5A W1 C5 14.0(6) . . ?
C1A W1 C5 46.3(7) . . ?
C124 W1 C2 91.6(6) . . ?
C134 W1 C2 83.5(5) . . ?
C3 W1 C2 35.0(6) . . ?
C5A W1 C2 48.5(6) . . ?
C1A W1 C2 16.0(5) . . ?
C5 W1 C2 56.5(7) . . ?
C124 W1 C1 73.9(5) . . ?
C134 W1 C1 115.0(6) . . ?
C3 W1 C1 59.0(6) . . ?
C5A W1 C1 21.7(6) . . ?
C1A W1 C1 18.3(5) . . ?
C5 W1 C1 35.2(6) . . ?
C2 W1 C1 34.2(5) . . ?
C124 W1 C4A 119.4(6) . . ?
C134 W1 C4A 127.0(6) . . ?
C3 W1 C4A 48.5(6) . . ?
C5A W1 C4A 35.3(2) . . ?
C1A W1 C4A 58.7(3) . . ?
C5 W1 C4A 22.4(5) . . ?
C2 W1 C4A 62.8(6) . . ?
C1 W1 C4A 53.8(6) . . ?
C124 W1 C2A 112.1(7) . . ?
C134 W1 C2A 75.4(5) . . ?
C3 W1 C2A 15.7(5) . . ?
C5A W1 C2A 58.7(3) . . ?
C1A W1 C2A 35.3(2) . . ?
C5 W1 C2A 61.4(7) . . ?
C2 W1 C2A 21.2(5) . . ?
C1 W1 C2A 51.4(5) . . ?
C4A W1 C2A 58.2(3) . . ?
C124 W1 C4 130.1(5) . . ?
C134 W1 C4 112.3(5) . . ?
C3 W1 C4 35.5(6) . . ?
C5A W1 C4 44.4(6) . . ?
C1A W1 C4 57.9(7) . . ?
C5 W1 C4 34.1(6) . . ?
C2 W1 C4 57.3(6) . . ?
C1 W1 C4 58.4(6) . . ?
C4A W1 C4 14.8(4) . . ?
C2A W1 C4 47.6(6) . . ?
C124 W1 C3A 139.5(5) . . ?
C134 W1 C3A 92.2(6) . . ?
C3 W1 C3A 19.6(5) . . ?
C5A W1 C3A 58.4(3) . . ?
C1A W1 C3A 58.4(3) . . ?
C5 W1 C3A 51.4(6) . . ?
C2 W1 C3A 51.4(6) . . ?
C1 W1 C3A 65.9(6) . . ?
C4A W1 C3A 34.8(2) . . ?
C2A W1 C3A 34.8(2) . . ?
C4 W1 C3A 20.0(5) . . ?
C2 C1 C5 104.3(17) . . ?
C2 C1 W1 72.2(10) . . ?
C5 C1 W1 71.7(10) . . ?
C2 C1 H1 127.8 . . ?
C5 C1 H1 127.8 . . ?
W1 C1 H1 120.4 . . ?
C1 C2 C3 111.8(19) . . ?
C1 C2 W1 73.7(10) . . ?
C3 C2 W1 71.7(10) . . ?
C1 C2 H2 124.1 . . ?
C3 C2 H2 124.1 . . ?
W1 C2 H2 122.1 . . ?
C2 C3 C4 105.7(16) . . ?
C2 C3 W1 73.3(9) . . ?
C4 C3 W1 74.0(10) . . ?
C2 C3 H3 127.1 . . ?
C4 C3 H3 127.1 . . ?
W1 C3 H3 117.8 . . ?
C5 C4 C3 107.1(17) . . ?
C5 C4 W1 72.0(10) . . ?
C3 C4 W1 70.5(10) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
W1 C4 H4 122.7 . . ?
C5A C4A C3A 108.0 . . ?
C5A C4A W1 70.9(7) . . ?
C3A C4A W1 73.5(7) . . ?
C5A C4A H4A 126.0 . . ?
C3A C4A H4A 126.0 . . ?
W1 C4A H4A 121.3 . . ?
C4A C5A C1A 108.0 . . ?
C4A C5A W1 73.8(7) . . ?
C1A C5A W1 72.2(7) . . ?
C4A C5A H5A 126.0 . . ?
C1A C5A H5A 126.0 . . ?
W1 C5A H5A 119.8 . . ?
C2A C1A C5A 108.0 . . ?
C2A C1A W1 73.8(7) . . ?
C5A C1A W1 72.2(7) . . ?
C2A C1A H1A 126.0 . . ?
C5A C1A H1A 126.0 . . ?
W1 C1A H1A 119.8 . . ?
C1A C2A C3A 108.0 . . ?
C1A C2A W1 70.9(7) . . ?
C3A C2A W1 73.4(7) . . ?
C1A C2A H2A 126.0 . . ?
C3A C2A H2A 126.0 . . ?
W1 C2A H2A 121.3 . . ?
C2A C3A C4A 108.0 . . ?
C2A C3A W1 71.7(7) . . ?
C4A C3A W1 71.7(7) . . ?
C2A C3A H3A 126.0 . . ?
C4A C3A H3A 126.0 . . ?
W1 C3A H3A 122.2 . . ?
C4 C5 C1 110.9(18) . . ?
C4 C5 W1 74.0(10) . . ?
C1 C5 W1 73.1(10) . . ?
C4 C5 H5 124.6 . . ?
C1 C5 H5 124.6 . . ?
W1 C5 H5 120.0 . . ?
C10 C6 C7 108.9(8) . . ?
C10 C6 C11 125.6(9) . . ?
C7 C6 C11 125.3(9) . . ?
C10 C6 Ir4 71.7(5) . . ?
C7 C6 Ir4 71.0(5) . . ?
C11 C6 Ir4 127.1(7) . . ?
C6 C7 C8 107.2(8) . . ?
C6 C7 C12 126.7(9) . . ?
C8 C7 C12 125.9(8) . . ?
C6 C7 Ir4 71.6(5) . . ?
C8 C7 Ir4 70.9(5) . . ?
C12 C7 Ir4 126.6(7) . . ?
C9 C8 C7 106.8(7) . . ?
C9 C8 C13 128.1(9) . . ?
C7 C8 C13 124.8(9) . . ?
C9 C8 Ir4 72.6(5) . . ?
C7 C8 Ir4 70.9(5) . . ?
C13 C8 Ir4 126.6(7) . . ?
C10 C9 C8 108.5(8) . . ?
C10 C9 C14 125.0(8) . . ?
C8 C9 C14 125.2(8) . . ?
C10 C9 Ir4 70.8(5) . . ?
C8 C9 Ir4 69.9(5) . . ?
C14 C9 Ir4 135.2(7) . . ?
C9 C10 C6 108.5(8) . . ?
C9 C10 C15 126.4(9) . . ?
C6 C10 C15 124.7(9) . . ?
C9 C10 Ir4 72.5(5) . . ?
C6 C10 Ir4 71.3(5) . . ?
C15 C10 Ir4 127.7(7) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.7(9) . . ?
C17 C16 C22 120.5(8) . . ?
C21 C16 C22 121.5(8) . . ?
C18 C17 C16 122.6(10) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 118.9(10) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 118.2(10) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 C21 122.1(10) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 120.4(9) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C23 C22 C16 124.4(8) . . ?
C23 C22 Ir3 107.1(6) . . ?
C16 C22 Ir3 125.8(6) . . ?
C23 C22 Ir5 71.7(5) . . ?
C16 C22 Ir5 130.4(6) . . ?
Ir3 C22 Ir5 78.1(3) . . ?
C22 C23 C24 125.5(8) . . ?
C22 C23 Ir2 105.6(6) . . ?
C24 C23 Ir2 127.5(6) . . ?
C22 C23 Ir5 70.7(5) . . ?
C24 C23 Ir5 127.7(7) . . ?
Ir2 C23 Ir5 76.8(3) . . ?
C29 C24 C25 116.9(9) . . ?
C29 C24 C23 121.3(9) . . ?
C25 C24 C23 121.7(10) . . ?
C26 C25 C24 122.2(11) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C27 C26 C25 119.8(11) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.1(11) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.4(13) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C24 C29 C28 121.5(11) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
Cl1 C30 Cl1 120.9(16) . 2_655 ?
Cl1 C30 H30A 107.1 . . ?
Cl1 C30 H30A 107.1 2_655 . ?
Cl1 C30 H30B 107.1 . . ?
Cl1 C30 H30B 107.1 2_655 . ?
H30A C30 H30B 106.8 . . ?
Cl2 C31 Cl2 128(3) 2_655 . ?
Cl2 C31 H31A 105.3 2_655 . ?
Cl2 C31 H31A 105.3 . . ?
Cl2 C31 H31B 105.3 2_655 . ?
Cl2 C31 H31B 105.3 . . ?
H31A C31 H31B 106.0 . . ?
O124 C124 W1 150.2(8) . . ?
O124 C124 Ir4 127.3(8) . . ?
W1 C124 Ir4 80.0(3) . . ?
O124 C124 Ir2 118.7(6) . . ?
W1 C124 Ir2 78.1(3) . . ?
Ir4 C124 Ir2 71.9(3) . . ?
O134 C134 W1 148.2(7) . . ?
O134 C134 Ir4 128.4(7) . . ?
W1 C134 Ir4 80.3(3) . . ?
O134 C134 Ir3 119.3(6) . . ?
W1 C134 Ir3 77.2(3) . . ?
Ir4 C134 Ir3 75.4(3) . . ?
O221 C221 Ir2 179.0(10) . . ?
O222 C222 Ir2 174.7(9) . . ?
O331 C331 Ir3 177.2(9) . . ?
O332 C332 Ir3 177.9(8) . . ?
O551 C551 Ir5 176.3(10) . . ?
O552 C552 Ir5 177.1(10) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.009
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.244
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7a
_database_code_depnum_ccdc_archive 'CCDC 1018842'
_audit_update_record             
;
2014-08-11 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H34 Ir4 O8 W'
_chemical_formula_sum            'C45 H34 Ir4 O8 W'
_chemical_formula_weight         1655.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.6277(19)
_cell_length_b                   14.429(3)
_cell_length_c                   17.748(4)
_cell_angle_alpha                79.44(3)
_cell_angle_beta                 75.44(3)
_cell_angle_gamma                90.36(3)
_cell_volume                     2342.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    12509
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.00

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_exptl_absorpt_coefficient_mu    13.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  1.098
_exptl_absorpt_process_details   SORTAV

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35293
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         26.00
_reflns_number_total             35293
_reflns_number_gt                28729
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Microsoft Office 2000'

_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. 

 Anisotropic displacement parameter restraints were applied to atoms C16-C37 
 (alkynyl ligand), atoms C1-C5, C6-C15 (Cp ligands), and the C and O atoms of
 all carbonyl ligands.

 Disordered lattice solvent could not be successfully modelled, therefore
 was removed from the refinement using PLATON SQUEEZE (details below).  
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 362 309 ' '
_platon_squeeze_details          
;
;

_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)+(0.0846P)²+364.8707P] 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         35293
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.1067
_refine_ls_wR_factor_ref         0.2788
_refine_ls_wR_factor_gt          0.2677
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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
Ir2 Ir 0.60601(7) 0.86603(5) 0.29248(4) 0.03449(19) Uani 1 1 d . . .
Ir3 Ir 0.85728(7) 0.89815(5) 0.19269(4) 0.02985(18) Uani 1 1 d . . .
Ir4 Ir 0.69473(7) 1.05640(5) 0.22644(4) 0.02973(18) Uani 1 1 d . . .
Ir5 Ir 0.83482(8) 0.79134(6) 0.33721(4) 0.0383(2) Uani 1 1 d . . .
W1 W 0.81955(7) 0.97295(6) 0.33785(4) 0.03075(19) Uani 1 1 d . . .
O124 O 0.5087(16) 1.0388(12) 0.3938(9) 0.0652(13) Uani 1 1 d . . .
O134 O 1.0073(16) 1.1105(13) 0.1929(9) 0.0652(13) Uani 1 1 d . . .
O221 O 0.3768(16) 0.8129(12) 0.4486(9) 0.0652(13) Uani 1 1 d . . .
O222 O 0.4285(16) 0.8459(12) 0.1731(9) 0.0652(13) Uani 1 1 d . . .
O331 O 1.1818(17) 0.9232(12) 0.1318(9) 0.0652(13) Uani 1 1 d . . .
O332 O 0.8047(16) 0.9176(12) 0.0301(9) 0.0652(13) Uani 1 1 d . . .
O551 O 1.1485(17) 0.7671(12) 0.3349(9) 0.0652(13) Uani 1 1 d . . .
O552 O 0.7049(16) 0.7131(12) 0.5116(9) 0.0652(13) Uani 1 1 d . . .
C1 C 0.784(2) 0.9950(19) 0.4685(12) 0.061(3) Uani 1 1 d . . .
H1 H 0.6945 0.9757 0.5031 0.074 Uiso 1 1 calc R . .
C2 C 0.826(2) 1.0857(19) 0.4179(11) 0.061(3) Uani 1 1 d . . .
H2 H 0.7706 1.1382 0.4168 0.074 Uiso 1 1 calc R . .
C3 C 0.966(2) 1.081(2) 0.3703(12) 0.061(3) Uani 1 1 d . . .
H3 H 1.0159 1.1299 0.3306 0.074 Uiso 1 1 calc R . .
C4 C 1.016(2) 0.9940(19) 0.3917(12) 0.061(3) Uani 1 1 d . . .
H4 H 1.1050 0.9720 0.3700 0.074 Uiso 1 1 calc R . .
C5 C 0.900(2) 0.9440(19) 0.4553(12) 0.061(3) Uani 1 1 d . . .
H5 H 0.9061 0.8838 0.4836 0.074 Uiso 1 1 calc R . .
C6 C 0.505(2) 1.1266(18) 0.1995(13) 0.059(2) Uani 1 1 d . . .
C7 C 0.585(2) 1.1044(18) 0.1257(13) 0.059(2) Uani 1 1 d . . .
C8 C 0.721(2) 1.1630(18) 0.1108(13) 0.059(2) Uani 1 1 d . . .
C9 C 0.715(2) 1.2111(18) 0.1749(13) 0.059(2) Uani 1 1 d . . .
C10 C 0.580(2) 1.1896(18) 0.2291(13) 0.059(2) Uani 1 1 d . . .
C11 C 0.338(2) 1.0778(17) 0.2414(13) 0.059(2) Uani 1 1 d . . .
H11A H 0.3012 1.0553 0.2022 0.089 Uiso 1 1 calc R . .
H11B H 0.2771 1.1242 0.2626 0.089 Uiso 1 1 calc R . .
H11C H 0.3410 1.0259 0.2834 0.089 Uiso 1 1 calc R . .
C12 C 0.534(2) 1.0475(17) 0.0704(13) 0.059(2) Uani 1 1 d . . .
H12A H 0.6060 1.0046 0.0533 0.089 Uiso 1 1 calc R . .
H12B H 0.5199 1.0902 0.0250 0.089 Uiso 1 1 calc R . .
H12C H 0.4456 1.0125 0.0986 0.089 Uiso 1 1 calc R . .
C13 C 0.835(2) 1.1688(17) 0.0357(13) 0.059(2) Uani 1 1 d . . .
H13A H 0.9277 1.1697 0.0466 0.089 Uiso 1 1 calc R . .
H13B H 0.8271 1.2256 -0.0005 0.089 Uiso 1 1 calc R . .
H13C H 0.8238 1.1150 0.0126 0.089 Uiso 1 1 calc R . .
C14 C 0.821(2) 1.2853(17) 0.1773(13) 0.059(2) Uani 1 1 d . . .
H14A H 0.8009 1.2989 0.2298 0.089 Uiso 1 1 calc R . .
H14B H 0.8136 1.3416 0.1404 0.089 Uiso 1 1 calc R . .
H14C H 0.9161 1.2634 0.1633 0.089 Uiso 1 1 calc R . .
C15 C 0.518(2) 1.2294(17) 0.2989(13) 0.059(2) Uani 1 1 d . . .
H15A H 0.4155 1.2168 0.3142 0.089 Uiso 1 1 calc R . .
H15B H 0.5389 1.2964 0.2868 0.089 Uiso 1 1 calc R . .
H15C H 0.5578 1.2015 0.3415 0.089 Uiso 1 1 calc R . .
C16 C 0.918(3) 0.6859(14) 0.1775(13) 0.110(3) Uani 1 1 d G . .
C17 C 0.885(2) 0.6697(15) 0.1090(13) 0.110(3) Uani 1 1 d G . .
H17 H 0.8147 0.7035 0.0901 0.133 Uiso 1 1 calc R . .
C18 C 0.957(3) 0.6031(16) 0.0685(11) 0.110(3) Uani 1 1 d G . .
H18 H 0.9351 0.5923 0.0226 0.133 Uiso 1 1 calc R . .
C19 C 1.062(2) 0.5527(14) 0.0966(12) 0.110(3) Uani 1 1 d G . .
H19 H 1.1105 0.5081 0.0696 0.133 Uiso 1 1 calc R . .
C20 C 1.095(2) 0.5688(15) 0.1652(13) 0.110(3) Uani 1 1 d G . .
H20 H 1.1654 0.5351 0.1840 0.133 Uiso 1 1 calc R . .
C21 C 1.023(3) 0.6354(16) 0.2056(11) 0.110(3) Uani 1 1 d G . .
H21 H 1.0450 0.6462 0.2515 0.133 Uiso 1 1 calc R . .
C22 C 0.824(4) 0.752(2) 0.224(2) 0.110(3) Uani 1 1 d . . .
C23 C 0.686(4) 0.724(2) 0.282(2) 0.110(3) Uani 1 1 d . . .
C27 C 0.431(2) 0.4763(13) 0.3438(14) 0.110(3) Uani 1 1 d G . .
H27 H 0.3747 0.4202 0.3579 0.133 Uiso 1 1 calc R . .
C26 C 0.465(3) 0.5179(15) 0.4022(10) 0.110(3) Uani 1 1 d G . .
H26 H 0.4306 0.4896 0.4553 0.133 Uiso 1 1 calc R . .
C25 C 0.549(3) 0.6018(16) 0.3812(12) 0.110(3) Uani 1 1 d G . .
H25 H 0.5711 0.6297 0.4203 0.133 Uiso 1 1 calc R . .
C24 C 0.599(2) 0.6442(13) 0.3018(14) 0.110(3) Uani 1 1 d G . .
C29 C 0.566(3) 0.6026(16) 0.2434(10) 0.110(3) Uani 1 1 d G . .
H29 H 0.5997 0.6309 0.1903 0.133 Uiso 1 1 calc R . .
C28 C 0.482(3) 0.5187(16) 0.2644(12) 0.110(3) Uani 1 1 d G . .
C30 C 0.476(4) 0.466(2) 0.203(2) 0.110(3) Uani 1 1 d . . .
C31 C 0.444(4) 0.420(2) 0.155(2) 0.110(3) Uani 1 1 d . . .
C34 C 0.288(2) 0.2750(15) 0.0555(14) 0.110(3) Uani 1 1 d G . .
H34 H 0.2020 0.2408 0.0629 0.133 Uiso 1 1 calc R . .
C33 C 0.305(2) 0.3278(16) 0.1111(11) 0.110(3) Uani 1 1 d G . .
H33 H 0.2297 0.3287 0.1557 0.133 Uiso 1 1 calc R . .
C32 C 0.433(3) 0.3790(15) 0.1000(12) 0.110(3) Uani 1 1 d G . .
C37 C 0.545(2) 0.3776(15) 0.0333(14) 0.110(3) Uani 1 1 d G . .
H37 H 0.6313 0.4118 0.0259 0.133 Uiso 1 1 calc R . .
C36 C 0.529(2) 0.3248(16) -0.0223(11) 0.110(3) Uani 1 1 d G . .
H36 H 0.6036 0.3239 -0.0669 0.133 Uiso 1 1 calc R . .
C35 C 0.400(3) 0.2736(15) -0.0112(12) 0.110(3) Uani 1 1 d G . .
H35 H 0.3889 0.2383 -0.0484 0.133 Uiso 1 1 calc R . .
C124 C 0.612(3) 1.0126(19) 0.3508(14) 0.0652(13) Uani 1 1 d . . .
C134 C 0.918(3) 1.0587(19) 0.2310(14) 0.0652(13) Uani 1 1 d . . .
C221 C 0.463(3) 0.8325(19) 0.3879(14) 0.0652(13) Uani 1 1 d . . .
C222 C 0.486(3) 0.8646(19) 0.2204(14) 0.0652(13) Uani 1 1 d . . .
C331 C 1.058(3) 0.9126(19) 0.1558(14) 0.0652(13) Uani 1 1 d . . .
C332 C 0.828(2) 0.9101(19) 0.0934(14) 0.0652(13) Uani 1 1 d . . .
C551 C 1.035(3) 0.7710(19) 0.3325(14) 0.0652(13) Uani 1 1 d . . .
C552 C 0.758(3) 0.7408(19) 0.4422(14) 0.0652(13) 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
Ir2 C221 1.87(2) . ?
Ir2 C222 1.93(3) . ?
Ir2 C23 2.22(3) . ?
Ir2 C124 2.52(3) . ?
Ir2 Ir3 2.5952(13) . ?
Ir2 Ir5 2.6907(13) . ?
Ir2 Ir4 2.8171(14) . ?
Ir2 W1 2.9161(13) . ?
Ir3 C332 1.83(2) . ?
Ir3 C331 1.87(2) . ?
Ir3 C22 2.08(3) . ?
Ir3 C134 2.63(3) . ?
Ir3 Ir5 2.6959(13) . ?
Ir3 Ir4 2.8456(13) . ?
Ir3 W1 2.9134(12) . ?
Ir4 C124 2.12(2) . ?
Ir4 C134 2.17(2) . ?
Ir4 C6 2.21(2) . ?
Ir4 C10 2.22(2) . ?
Ir4 C9 2.24(3) . ?
Ir4 C8 2.28(2) . ?
Ir4 C7 2.30(2) . ?
Ir4 W1 2.6728(13) . ?
Ir5 C552 1.83(2) . ?
Ir5 C551 1.94(3) . ?
Ir5 C22 2.21(3) . ?
Ir5 C23 2.24(4) . ?
Ir5 W1 2.6276(12) . ?
W1 C124 2.05(2) . ?
W1 C134 2.06(3) . ?
W1 C3 2.34(2) . ?
W1 C1 2.338(18) . ?
W1 C2 2.36(2) . ?
W1 C4 2.37(2) . ?
W1 C5 2.37(2) . ?
O124 C124 1.20(2) . ?
O134 C134 1.13(3) . ?
O221 C221 1.17(2) . ?
O222 C222 1.18(3) . ?
O331 C331 1.16(3) . ?
O332 C332 1.19(3) . ?
O551 C551 1.10(3) . ?
O552 C552 1.20(3) . ?
C1 C5 1.34(3) . ?
C1 C2 1.44(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.40(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.45(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.41(3) . ?
C6 C7 1.43(3) . ?
C6 C11 1.68(3) . ?
C7 C8 1.50(3) . ?
C7 C12 1.55(3) . ?
C8 C9 1.43(3) . ?
C8 C13 1.48(3) . ?
C9 C10 1.40(3) . ?
C9 C14 1.49(3) . ?
C10 C15 1.45(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C16 C22 1.53(4) . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.46(5) . ?
C23 C24 1.35(4) . ?
C27 C26 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C26 C25 1.3900 . ?
C26 H26 0.9300 . ?
C25 C24 1.3900 . ?
C25 H25 0.9300 . ?
C24 C29 1.3900 . ?
C29 C28 1.3900 . ?
C29 H29 0.9300 . ?
C28 C30 1.45(4) . ?
C30 C31 1.27(4) . ?
C31 C32 1.25(4) . ?
C34 C33 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C33 C32 1.3900 . ?
C33 H33 0.9300 . ?
C32 C37 1.3900 . ?
C37 C36 1.3900 . ?
C37 H37 0.9300 . ?
C36 C35 1.3900 . ?
C36 H36 0.9300 . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C221 Ir2 C222 98.1(10) . . ?
C221 Ir2 C23 98.7(13) . . ?
C222 Ir2 C23 94.4(12) . . ?
C221 Ir2 C124 79.0(9) . . ?
C222 Ir2 C124 117.2(10) . . ?
C23 Ir2 C124 148.3(11) . . ?
C221 Ir2 Ir3 160.8(8) . . ?
C222 Ir2 Ir3 100.4(7) . . ?
C23 Ir2 Ir3 75.3(10) . . ?
C124 Ir2 Ir3 96.6(5) . . ?
C221 Ir2 Ir5 100.4(8) . . ?
C222 Ir2 Ir5 144.7(7) . . ?
C23 Ir2 Ir5 53.2(10) . . ?
C124 Ir2 Ir5 95.8(6) . . ?
Ir3 Ir2 Ir5 61.30(3) . . ?
C221 Ir2 Ir4 121.2(8) . . ?
C222 Ir2 Ir4 91.1(8) . . ?
C23 Ir2 Ir4 138.5(10) . . ?
C124 Ir2 Ir4 46.4(5) . . ?
Ir3 Ir2 Ir4 63.28(4) . . ?
Ir5 Ir2 Ir4 104.43(4) . . ?
C221 Ir2 W1 102.5(7) . . ?
C222 Ir2 W1 146.4(8) . . ?
C23 Ir2 W1 108.2(10) . . ?
C124 Ir2 W1 43.6(6) . . ?
Ir3 Ir2 W1 63.51(3) . . ?
Ir5 Ir2 W1 55.72(3) . . ?
Ir4 Ir2 W1 55.54(3) . . ?
C332 Ir3 C331 94.2(10) . . ?
C332 Ir3 C22 96.8(13) . . ?
C331 Ir3 C22 101.9(14) . . ?
C332 Ir3 Ir2 106.7(7) . . ?
C331 Ir3 Ir2 159.0(7) . . ?
C22 Ir3 Ir2 73.9(11) . . ?
C332 Ir3 C134 114.4(10) . . ?
C331 Ir3 C134 77.0(9) . . ?
C22 Ir3 C134 148.8(11) . . ?
Ir2 Ir3 C134 95.9(5) . . ?
C332 Ir3 Ir5 149.1(8) . . ?
C331 Ir3 Ir5 99.5(8) . . ?
C22 Ir3 Ir5 53.3(10) . . ?
Ir2 Ir3 Ir5 61.10(4) . . ?
C134 Ir3 Ir5 95.7(5) . . ?
C332 Ir3 Ir4 93.1(8) . . ?
C331 Ir3 Ir4 120.0(8) . . ?
C22 Ir3 Ir4 136.0(11) . . ?
Ir2 Ir3 Ir4 62.17(4) . . ?
C134 Ir3 Ir4 46.4(5) . . ?
Ir5 Ir3 Ir4 103.52(4) . . ?
C332 Ir3 W1 148.3(8) . . ?
C331 Ir3 W1 99.5(7) . . ?
C22 Ir3 W1 108.0(9) . . ?
Ir2 Ir3 W1 63.62(3) . . ?
C134 Ir3 W1 43.2(5) . . ?
Ir5 Ir3 W1 55.70(3) . . ?
Ir4 Ir3 W1 55.29(3) . . ?
C124 Ir4 C134 94.6(9) . . ?
C124 Ir4 C6 98.4(9) . . ?
C134 Ir4 C6 151.9(10) . . ?
C124 Ir4 C10 90.9(9) . . ?
C134 Ir4 C10 118.4(10) . . ?
C6 Ir4 C10 37.0(8) . . ?
C124 Ir4 C9 118.5(9) . . ?
C134 Ir4 C9 90.9(9) . . ?
C6 Ir4 C9 61.0(9) . . ?
C10 Ir4 C9 36.6(8) . . ?
C124 Ir4 C8 152.1(9) . . ?
C134 Ir4 C8 97.9(9) . . ?
C6 Ir4 C8 60.5(8) . . ?
C10 Ir4 C8 61.2(8) . . ?
C9 Ir4 C8 36.8(8) . . ?
C124 Ir4 C7 132.1(9) . . ?
C134 Ir4 C7 132.8(9) . . ?
C6 Ir4 C7 37.0(7) . . ?
C10 Ir4 C7 63.4(8) . . ?
C9 Ir4 C7 63.6(9) . . ?
C8 Ir4 C7 38.1(8) . . ?
C124 Ir4 W1 49.1(7) . . ?
C134 Ir4 W1 49.0(7) . . ?
C6 Ir4 W1 147.2(6) . . ?
C10 Ir4 W1 125.1(6) . . ?
C9 Ir4 W1 125.1(6) . . ?
C8 Ir4 W1 146.6(6) . . ?
C7 Ir4 W1 170.8(6) . . ?
C124 Ir4 Ir2 59.5(7) . . ?
C134 Ir4 Ir2 101.4(7) . . ?
C6 Ir4 Ir2 106.7(7) . . ?
C10 Ir4 Ir2 132.5(6) . . ?
C9 Ir4 Ir2 167.6(6) . . ?
C8 Ir4 Ir2 140.4(6) . . ?
C7 Ir4 Ir2 107.8(6) . . ?
W1 Ir4 Ir2 64.11(4) . . ?
C124 Ir4 Ir3 99.6(7) . . ?
C134 Ir4 Ir3 61.6(7) . . ?
C6 Ir4 Ir3 139.0(6) . . ?
C10 Ir4 Ir3 169.6(6) . . ?
C9 Ir4 Ir3 135.1(6) . . ?
C8 Ir4 Ir3 108.4(5) . . ?
C7 Ir4 Ir3 108.4(6) . . ?
W1 Ir4 Ir3 63.64(3) . . ?
Ir2 Ir4 Ir3 54.55(3) . . ?
C552 Ir5 C551 98.6(11) . . ?
C552 Ir5 C22 134.9(13) . . ?
C551 Ir5 C22 99.7(12) . . ?
C552 Ir5 C23 100.7(12) . . ?
C551 Ir5 C23 129.7(12) . . ?
C22 Ir5 C23 38.4(12) . . ?
C552 Ir5 W1 101.4(8) . . ?
C551 Ir5 W1 102.7(8) . . ?
C22 Ir5 W1 114.1(9) . . ?
C23 Ir5 W1 118.1(9) . . ?
C552 Ir5 Ir2 102.3(8) . . ?
C551 Ir5 Ir2 157.9(8) . . ?
C22 Ir5 Ir2 70.0(10) . . ?
C23 Ir5 Ir2 52.6(9) . . ?
W1 Ir5 Ir2 66.49(4) . . ?
C552 Ir5 Ir3 158.9(8) . . ?
C551 Ir5 Ir3 100.7(7) . . ?
C22 Ir5 Ir3 48.8(9) . . ?
C23 Ir5 Ir3 72.9(9) . . ?
W1 Ir5 Ir3 66.35(4) . . ?
Ir2 Ir5 Ir3 57.60(4) . . ?
C124 W1 C134 100.1(10) . . ?
C124 W1 C3 112.7(9) . . ?
C134 W1 C3 75.5(9) . . ?
C124 W1 C1 84.3(9) . . ?
C134 W1 C1 131.6(9) . . ?
C3 W1 C1 58.9(8) . . ?
C124 W1 C2 82.2(9) . . ?
C134 W1 C2 96.7(9) . . ?
C3 W1 C2 34.8(7) . . ?
C1 W1 C2 35.6(8) . . ?
C124 W1 C4 138.8(9) . . ?
C134 W1 C4 92.7(9) . . ?
C3 W1 C4 34.0(8) . . ?
C1 W1 C4 58.8(7) . . ?
C2 W1 C4 57.4(8) . . ?
C124 W1 C5 115.9(8) . . ?
C134 W1 C5 127.8(9) . . ?
C3 W1 C5 56.7(9) . . ?
C1 W1 C5 33.0(8) . . ?
C2 W1 C5 55.8(9) . . ?
C4 W1 C5 35.6(7) . . ?
C124 W1 Ir5 110.9(7) . . ?
C134 W1 Ir5 114.3(7) . . ?
C3 W1 Ir5 132.4(7) . . ?
C1 W1 Ir5 108.5(7) . . ?
C2 W1 Ir5 142.3(7) . . ?
C4 W1 Ir5 98.6(7) . . ?
C5 W1 Ir5 87.5(6) . . ?
C124 W1 Ir4 51.3(7) . . ?
C134 W1 Ir4 52.6(7) . . ?
C3 W1 Ir4 111.2(7) . . ?
C1 W1 Ir4 128.8(7) . . ?
C2 W1 Ir4 105.2(7) . . ?
C4 W1 Ir4 141.4(6) . . ?
C5 W1 Ir4 160.4(6) . . ?
Ir5 W1 Ir4 110.44(4) . . ?
C124 W1 Ir3 99.1(7) . . ?
C134 W1 Ir3 61.1(7) . . ?
C3 W1 Ir3 129.9(5) . . ?
C1 W1 Ir3 166.4(7) . . ?
C2 W1 Ir3 157.7(6) . . ?
C4 W1 Ir3 121.1(5) . . ?
C5 W1 Ir3 138.3(6) . . ?
Ir5 W1 Ir3 57.95(4) . . ?
Ir4 W1 Ir3 61.07(3) . . ?
C124 W1 Ir2 58.0(7) . . ?
C134 W1 Ir2 101.1(7) . . ?
C3 W1 Ir2 169.8(7) . . ?
C1 W1 Ir2 120.7(6) . . ?
C2 W1 Ir2 138.5(5) . . ?
C4 W1 Ir2 155.9(7) . . ?
C5 W1 Ir2 129.4(6) . . ?
Ir5 W1 Ir2 57.79(3) . . ?
Ir4 W1 Ir2 60.35(3) . . ?
Ir3 W1 Ir2 52.87(3) . . ?
C5 C1 C2 106(2) . . ?
C5 C1 W1 74.9(12) . . ?
C2 C1 W1 72.9(11) . . ?
C5 C1 H1 127.2 . . ?
C2 C1 H1 127.2 . . ?
W1 C1 H1 117.3 . . ?
C3 C2 C1 108(2) . . ?
C3 C2 W1 71.8(12) . . ?
C1 C2 W1 71.4(12) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
W1 C2 H2 122.5 . . ?
C4 C3 C2 109(2) . . ?
C4 C3 W1 74.1(13) . . ?
C2 C3 W1 73.4(12) . . ?
C4 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
W1 C3 H3 119.0 . . ?
C3 C4 C5 105(2) . . ?
C3 C4 W1 71.9(13) . . ?
C5 C4 W1 72.5(12) . . ?
C3 C4 H4 127.6 . . ?
C5 C4 H4 127.6 . . ?
W1 C4 H4 120.1 . . ?
C1 C5 C4 112(3) . . ?
C1 C5 W1 72.1(13) . . ?
C4 C5 W1 72.0(12) . . ?
C1 C5 H5 124.1 . . ?
C4 C5 H5 124.1 . . ?
W1 C5 H5 123.4 . . ?
C10 C6 C7 114(2) . . ?
C10 C6 C11 126.8(19) . . ?
C7 C6 C11 119(2) . . ?
C10 C6 Ir4 72.1(13) . . ?
C7 C6 Ir4 75.1(13) . . ?
C11 C6 Ir4 121.1(15) . . ?
C6 C7 C8 101(2) . . ?
C6 C7 C12 129(2) . . ?
C8 C7 C12 129(2) . . ?
C6 C7 Ir4 67.9(13) . . ?
C8 C7 Ir4 70.3(13) . . ?
C12 C7 Ir4 130.5(16) . . ?
C9 C8 C13 129(2) . . ?
C9 C8 C7 110(2) . . ?
C13 C8 C7 121(2) . . ?
C9 C8 Ir4 69.9(14) . . ?
C13 C8 Ir4 127.7(15) . . ?
C7 C8 Ir4 71.6(13) . . ?
C10 C9 C8 108(2) . . ?
C10 C9 C14 125(2) . . ?
C8 C9 C14 126(2) . . ?
C10 C9 Ir4 71.1(14) . . ?
C8 C9 Ir4 73.3(15) . . ?
C14 C9 Ir4 130.1(16) . . ?
C9 C10 C6 107(2) . . ?
C9 C10 C15 129(2) . . ?
C6 C10 C15 124(2) . . ?
C9 C10 Ir4 72.2(13) . . ?
C6 C10 Ir4 70.9(13) . . ?
C15 C10 Ir4 126.6(16) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C22 117(2) . . ?
C21 C16 C22 122(2) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 C16 124(3) . . ?
C23 C22 Ir3 112(2) . . ?
C16 C22 Ir3 122(2) . . ?
C23 C22 Ir5 72(2) . . ?
C16 C22 Ir5 128(2) . . ?
Ir3 C22 Ir5 77.8(11) . . ?
C24 C23 C22 133(3) . . ?
C24 C23 Ir2 124(3) . . ?
C22 C23 Ir2 99(2) . . ?
C24 C23 Ir5 136(2) . . ?
C22 C23 Ir5 70(2) . . ?
Ir2 C23 Ir5 74.2(11) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C23 C24 C29 120(2) . . ?
C23 C24 C25 120(2) . . ?
C29 C24 C25 120.0 . . ?
C24 C29 C28 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C30 118(2) . . ?
C27 C28 C30 120(2) . . ?
C31 C30 C28 168(4) . . ?
C32 C31 C30 170(4) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C31 C32 C37 123(3) . . ?
C31 C32 C33 117(3) . . ?
C37 C32 C33 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
O124 C124 W1 145.8(19) . . ?
O124 C124 Ir4 129(2) . . ?
W1 C124 Ir4 79.6(8) . . ?
O124 C124 Ir2 123.5(17) . . ?
W1 C124 Ir2 78.4(8) . . ?
Ir4 C124 Ir2 74.1(7) . . ?
O134 C134 W1 151(2) . . ?
O134 C134 Ir4 127(2) . . ?
W1 C134 Ir4 78.4(8) . . ?
O134 C134 Ir3 122.9(18) . . ?
W1 C134 Ir3 75.7(8) . . ?
Ir4 C134 Ir3 72.0(7) . . ?
O221 C221 Ir2 178(2) . . ?
O222 C222 Ir2 165(2) . . ?
O331 C331 Ir3 179(3) . . ?
O332 C332 Ir3 178(2) . . ?
O551 C551 Ir5 172(2) . . ?
O552 C552 Ir5 176(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         4.848
_refine_diff_density_min         -3.789
_refine_diff_density_rms         0.585

#=== END
