# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_ic15723twin
_audit_block_doi                 10.5517/cc10272d
_database_code_depnum_ccdc_archive 'CCDC 925662'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H70 Cl Ir2 N8 O19 Pb'
_chemical_formula_weight         2038.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.1493(4)
_cell_length_b                   16.1900(5)
_cell_length_c                   19.3364(6)
_cell_angle_alpha                66.7678(10)
_cell_angle_beta                 70.8605(9)
_cell_angle_gamma                87.8194(9)
_cell_volume                     3553.78(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    38230
_cell_measurement_theta_min      1.22
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1986
_exptl_absorpt_coefficient_mu    6.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_T_max  0.439

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22806
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22806
_reflns_number_gt                17231
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_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)+(0.1363P)²+6.9526P] 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         22806
_refine_ls_number_parameters     975
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.2108
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.010
_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
Pb1 Pb 0.51008(3) 0.29331(2) 0.50655(2) 0.02390(12) Uani 1 1 d . . .
Ir1 Ir 0.83850(3) -0.16600(2) 0.78288(2) 0.02162(12) Uani 1 1 d . . .
Ir2 Ir 1.15373(3) 0.65969(2) 0.21068(2) 0.02254(12) Uani 1 1 d . . .
O1 O 0.5633(6) 0.1355(4) 0.5528(4) 0.0316(18) Uani 1 1 d . . .
O2 O 0.6251(8) 0.2197(5) 0.5972(5) 0.047(2) Uani 1 1 d . . .
O3 O 0.4941(6) 0.2473(5) 0.4060(4) 0.0327(17) Uani 1 1 d . . .
O4 O 0.4164(7) 0.3686(5) 0.3872(5) 0.041(2) Uani 1 1 d . . .
O5 O 0.7091(6) 0.3241(5) 0.4109(5) 0.0353(19) Uani 1 1 d . . .
O6 O 0.6357(7) 0.4339(5) 0.4328(5) 0.043(2) Uani 1 1 d . . .
O7 O 0.7028(7) 0.7807(6) 0.4514(5) 0.052(2) Uani 1 1 d . . .
O8 O 0.7988(7) 0.9081(6) 0.3867(6) 0.055(3) Uani 1 1 d . . .
O9 O 0.4086(7) 0.3946(5) 0.5933(5) 0.047(2) Uani 1 1 d . . .
H9A H 0.3858 0.4455 0.5753 0.070 Uiso 1 1 d R . .
H9B H 0.3596 0.3572 0.6340 0.070 Uiso 1 1 d R . .
N1 N 0.9818(7) -0.1321(5) 0.6908(5) 0.0216(18) Uani 1 1 d . . .
N2 N 0.7055(7) -0.2052(5) 0.8846(5) 0.0239(19) Uani 1 1 d . . .
N3 N 0.7603(7) -0.0588(5) 0.7258(5) 0.0235(18) Uani 1 1 d . . .
N4 N 0.7673(7) -0.2134(5) 0.7197(5) 0.0261(19) Uani 1 1 d . . .
N5 N 1.1009(7) 0.7035(6) 0.1149(5) 0.031(2) Uani 1 1 d . . .
N6 N 1.2256(7) 0.6144(5) 0.2956(5) 0.0220(18) Uani 1 1 d . . .
N7 N 1.0129(6) 0.5653(5) 0.2751(5) 0.0241(19) Uani 1 1 d . . .
N8 N 1.0416(6) 0.7201(5) 0.2759(5) 0.0256(19) Uani 1 1 d . . .
C1 C 0.9123(10) -0.2685(6) 0.8294(6) 0.029(2) Uani 1 1 d . . .
C2 C 0.8764(10) -0.3433(8) 0.8983(7) 0.039(3) Uani 1 1 d . . .
H2 H 0.8030 -0.3511 0.9317 0.047 Uiso 1 1 calc R . .
C3 C 0.9412(10) -0.4074(7) 0.9213(7) 0.037(3) Uani 1 1 d . . .
H3 H 0.9127 -0.4590 0.9703 0.045 Uiso 1 1 calc R . .
C4 C 1.0509(12) -0.3989(8) 0.8734(7) 0.046(3) Uani 1 1 d . . .
H4 H 1.0953 -0.4446 0.8912 0.055 Uiso 1 1 calc R . .
C5 C 1.0935(11) -0.3277(8) 0.8035(7) 0.042(3) Uani 1 1 d . . .
H5 H 1.1674 -0.3214 0.7714 0.050 Uiso 1 1 calc R . .
C6 C 1.0251(9) -0.2637(6) 0.7802(7) 0.028(2) Uani 1 1 d . . .
C7 C 1.0617(9) -0.1875(7) 0.7027(7) 0.032(3) Uani 1 1 d . . .
C8 C 1.1629(9) -0.1689(8) 0.6430(7) 0.038(3) Uani 1 1 d . . .
H8 H 1.2163 -0.2091 0.6521 0.046 Uiso 1 1 calc R . .
C9 C 1.1872(10) -0.0975(8) 0.5745(7) 0.042(3) Uani 1 1 d . . .
H9 H 1.2569 -0.0860 0.5348 0.051 Uiso 1 1 calc R . .
C10 C 1.1092(10) -0.0402(8) 0.5618(6) 0.036(3) Uani 1 1 d . . .
H10 H 1.1234 0.0124 0.5135 0.044 Uiso 1 1 calc R . .
C11 C 1.0072(10) -0.0620(7) 0.6230(7) 0.037(3) Uani 1 1 d . . .
H11 H 0.9531 -0.0226 0.6139 0.045 Uiso 1 1 calc R . .
C12 C 0.8852(9) -0.1079(6) 0.8425(7) 0.030(3) Uani 1 1 d . . .
C13 C 0.9797(10) -0.0553(8) 0.8183(7) 0.042(3) Uani 1 1 d . . .
H13 H 1.0362 -0.0501 0.7707 0.050 Uiso 1 1 calc R . .
C14 C 0.9944(11) -0.0096(7) 0.8620(7) 0.041(3) Uani 1 1 d . . .
H14 H 1.0602 0.0269 0.8448 0.049 Uiso 1 1 calc R . .
C15 C 0.9132(11) -0.0180(7) 0.9299(8) 0.043(3) Uani 1 1 d . . .
H15 H 0.9231 0.0146 0.9591 0.051 Uiso 1 1 calc R . .
C16 C 0.8173(12) -0.0710(7) 0.9588(7) 0.047(3) Uani 1 1 d . . .
H16 H 0.7617 -0.0760 1.0068 0.057 Uiso 1 1 calc R . .
C17 C 0.8063(9) -0.1153(7) 0.9155(6) 0.030(2) Uani 1 1 d . . .
C18 C 0.7096(9) -0.1758(7) 0.9404(6) 0.031(2) Uani 1 1 d . . .
C19 C 0.6272(11) -0.2039(8) 1.0139(7) 0.049(3) Uani 1 1 d . . .
H19 H 0.6306 -0.1850 1.0539 0.059 Uiso 1 1 calc R . .
C20 C 0.5387(10) -0.2610(9) 1.0277(8) 0.049(3) Uani 1 1 d . . .
H20 H 0.4802 -0.2798 1.0771 0.058 Uiso 1 1 calc R . .
C21 C 0.5357(10) -0.2886(8) 0.9733(7) 0.038(3) Uani 1 1 d . . .
H21 H 0.4767 -0.3288 0.9833 0.046 Uiso 1 1 calc R . .
C22 C 0.6188(11) -0.2587(8) 0.9017(7) 0.045(3) Uani 1 1 d . . .
H22 H 0.6143 -0.2772 0.8618 0.054 Uiso 1 1 calc R . .
C23 C 0.7613(8) 0.0180(7) 0.7316(6) 0.028(2) Uani 1 1 d . . .
H23 H 0.7929 0.0259 0.7666 0.033 Uiso 1 1 calc R . .
C24 C 0.7175(9) 0.0865(7) 0.6879(6) 0.029(2) Uani 1 1 d . . .
H24 H 0.7242 0.1442 0.6890 0.034 Uiso 1 1 calc R . .
C25 C 0.6619(9) 0.0752(6) 0.6408(6) 0.030(3) Uani 1 1 d . . .
C26 C 0.6591(8) -0.0040(6) 0.6382(6) 0.025(2) Uani 1 1 d . . .
H26 H 0.6229 -0.0151 0.6070 0.030 Uiso 1 1 calc R . .
C27 C 0.7084(8) -0.0703(6) 0.6804(6) 0.024(2) Uani 1 1 d . . .
C28 C 0.7082(8) -0.1569(6) 0.6802(6) 0.024(2) Uani 1 1 d . . .
C29 C 0.6485(9) -0.1841(6) 0.6446(6) 0.027(2) Uani 1 1 d . . .
H29 H 0.6081 -0.1422 0.6168 0.032 Uiso 1 1 calc R . .
C30 C 0.6465(8) -0.2673(6) 0.6486(5) 0.023(2) Uani 1 1 d . . .
C31 C 0.7104(9) -0.3221(7) 0.6874(6) 0.031(3) Uani 1 1 d . . .
H31 H 0.7152 -0.3816 0.6893 0.037 Uiso 1 1 calc R . .
C32 C 0.7663(10) -0.2942(7) 0.7228(7) 0.033(3) Uani 1 1 d . . .
H32 H 0.8066 -0.3357 0.7510 0.040 Uiso 1 1 calc R . .
C33 C 0.6105(10) 0.1498(6) 0.5935(6) 0.029(2) Uani 1 1 d . . .
C34 C 0.4276(10) 0.2992(7) 0.3822(7) 0.034(3) Uani 1 1 d . . .
C35 C 1.2465(10) 0.5960(7) 0.1482(6) 0.033(3) Uani 1 1 d . . .
C36 C 1.3243(9) 0.5410(7) 0.1641(6) 0.030(2) Uani 1 1 d . . .
H36 H 1.3416 0.5311 0.2105 0.036 Uiso 1 1 calc R . .
C37 C 1.3781(11) 0.4997(7) 0.1154(8) 0.048(4) Uani 1 1 d . . .
H37 H 1.4330 0.4628 0.1276 0.058 Uiso 1 1 calc R . .
C38 C 1.3532(11) 0.5112(8) 0.0491(8) 0.051(4) Uani 1 1 d . . .
H38 H 1.3889 0.4797 0.0171 0.062 Uiso 1 1 calc R . .
C39 C 1.2800(13) 0.5658(8) 0.0283(7) 0.056(4) Uani 1 1 d . . .
H39 H 1.2634 0.5727 -0.0179 0.067 Uiso 1 1 calc R . .
C40 C 1.2286(11) 0.6119(7) 0.0741(7) 0.040(3) Uani 1 1 d . . .
C41 C 1.1444(11) 0.6717(8) 0.0605(8) 0.049(3) Uani 1 1 d . . .
C42 C 1.1149(13) 0.6970(8) -0.0080(9) 0.060(4) Uani 1 1 d . . .
H42 H 1.1497 0.6741 -0.0472 0.072 Uiso 1 1 calc R . .
C43 C 1.0389(16) 0.7525(11) -0.0187(10) 0.073(5) Uani 1 1 d . . .
H43 H 1.0187 0.7702 -0.0651 0.088 Uiso 1 1 calc R . .
C44 C 0.9914(16) 0.7829(10) 0.0393(11) 0.080(6) Uani 1 1 d . . .
H44 H 0.9358 0.8217 0.0345 0.096 Uiso 1 1 calc R . .
C45 C 1.0240(12) 0.7574(8) 0.1055(9) 0.056(4) Uani 1 1 d . . .
H45 H 0.9899 0.7795 0.1454 0.067 Uiso 1 1 calc R . .
C46 C 1.2740(9) 0.7573(7) 0.1660(6) 0.030(2) Uani 1 1 d . . .
C47 C 1.2916(11) 0.8340(7) 0.0956(8) 0.049(3) Uani 1 1 d . . .
H47 H 1.2511 0.8411 0.0613 0.058 Uiso 1 1 calc R . .
C48 C 1.3702(10) 0.8983(8) 0.0787(7) 0.045(3) Uani 1 1 d . . .
H48 H 1.3815 0.9534 0.0329 0.054 Uiso 1 1 calc R . .
C49 C 1.4348(12) 0.8871(8) 0.1254(8) 0.049(4) Uani 1 1 d . . .
H49 H 1.4895 0.9338 0.1100 0.059 Uiso 1 1 calc R . .
C50 C 1.4218(10) 0.8131(8) 0.1904(7) 0.043(3) Uani 1 1 d . . .
H50 H 1.4669 0.8052 0.2217 0.051 Uiso 1 1 calc R . .
C51 C 1.3377(8) 0.7453(7) 0.2121(6) 0.028(2) Uani 1 1 d . . .
C52 C 1.3149(8) 0.6654(6) 0.2826(6) 0.024(2) Uani 1 1 d U . .
C53 C 1.3747(9) 0.6344(8) 0.3344(7) 0.036(3) Uani 1 1 d . . .
H53 H 1.4370 0.6708 0.3247 0.043 Uiso 1 1 calc R . .
C54 C 1.3455(12) 0.5546(8) 0.3973(7) 0.044(3) Uani 1 1 d . . .
H54 H 1.3863 0.5336 0.4322 0.053 Uiso 1 1 calc R . .
C55 C 1.2561(11) 0.5045(7) 0.4098(7) 0.039(3) Uani 1 1 d . . .
H55 H 1.2334 0.4479 0.4545 0.047 Uiso 1 1 calc R . .
C56 C 1.1963(9) 0.5350(7) 0.3577(6) 0.029(2) Uani 1 1 d . . .
H56 H 1.1344 0.4984 0.3670 0.035 Uiso 1 1 calc R . .
C57 C 1.0048(9) 0.4870(7) 0.2711(7) 0.031(2) Uani 1 1 d . . .
H57 H 1.0654 0.4684 0.2397 0.038 Uiso 1 1 calc R . .
C58 C 0.9098(8) 0.4319(7) 0.3119(7) 0.032(3) Uani 1 1 d . . .
H58 H 0.9046 0.3764 0.3067 0.038 Uiso 1 1 calc R . .
C59 C 0.8224(9) 0.4546(7) 0.3598(6) 0.029(2) Uani 1 1 d . . .
C60 C 0.8335(9) 0.5347(6) 0.3652(6) 0.026(2) Uani 1 1 d . . .
H60 H 0.7755 0.5538 0.3982 0.032 Uiso 1 1 calc R . .
C61 C 0.9286(8) 0.5862(6) 0.3227(6) 0.023(2) Uani 1 1 d . . .
C62 C 0.9419(8) 0.6741(6) 0.3237(6) 0.026(2) Uani 1 1 d . . .
C63 C 0.8602(9) 0.7068(6) 0.3667(6) 0.029(2) Uani 1 1 d . . .
H63 H 0.7925 0.6714 0.3990 0.035 Uiso 1 1 calc R . .
C64 C 0.8770(9) 0.7906(6) 0.3624(6) 0.025(2) Uani 1 1 d . . .
C65 C 0.9783(9) 0.8367(6) 0.3153(6) 0.028(2) Uani 1 1 d . . .
H65 H 0.9936 0.8951 0.3124 0.034 Uiso 1 1 calc R . .
C66 C 1.0565(8) 0.8009(6) 0.2732(6) 0.026(2) Uani 1 1 d . . .
H66 H 1.1245 0.8356 0.2406 0.031 Uiso 1 1 calc R . .
C67 C 0.7133(9) 0.4003(7) 0.4041(6) 0.026(2) Uani 1 1 d . . .
C68 C 0.7828(10) 0.8264(7) 0.4043(7) 0.033(3) Uani 1 1 d . . .
Cl1 Cl 0.7082(3) 0.8104(3) 0.2227(2) 0.0571(9) Uani 1 1 d . . .
O10 O 0.8161(11) 0.8371(9) 0.2010(9) 0.111(5) Uani 1 1 d U . .
O11 O 0.6498(15) 0.8196(11) 0.2929(9) 0.131(6) Uani 1 1 d U . .
O12 O 0.6697(13) 0.8724(11) 0.1597(8) 0.123(5) Uani 1 1 d U . .
O13 O 0.6930(17) 0.7249(12) 0.2416(10) 0.150(6) Uani 1 1 d U . .
O14 O 0.2964(10) 0.5204(9) 0.8650(9) 0.098(4) Uani 1 1 d . . .
C69 C 0.3074(14) 0.4659(11) 0.8388(10) 0.065(4) Uani 1 1 d . . .
C70 C 0.4084(15) 0.4646(13) 0.7787(10) 0.088(6) Uani 1 1 d . . .
H70A H 0.4449 0.5262 0.7472 0.132 Uiso 1 1 calc R . .
H70B H 0.3929 0.4411 0.7432 0.132 Uiso 1 1 calc R . .
H70C H 0.4553 0.4258 0.8051 0.132 Uiso 1 1 calc R . .
C71 C 0.2145(16) 0.3986(12) 0.8643(12) 0.091(6) Uani 1 1 d . . .
H71A H 0.1587 0.3993 0.9123 0.137 Uiso 1 1 calc R . .
H71B H 0.2391 0.3382 0.8764 0.137 Uiso 1 1 calc R . .
H71C H 0.1844 0.4139 0.8212 0.137 Uiso 1 1 calc R . .
O15 O 1.0614(11) 0.3515(8) 0.4429(10) 0.117(6) Uani 1 1 d . . .
C72 C 0.9917(14) 0.2995(9) 0.4832(8) 0.053(4) Uani 1 1 d . . .
C73 C 0.9944(19) 0.2074(12) 0.4836(11) 0.101(7) Uani 1 1 d . . .
H73A H 0.9387 0.1970 0.4636 0.151 Uiso 1 1 calc R . .
H73B H 0.9804 0.1624 0.5384 0.151 Uiso 1 1 calc R . .
H73C H 1.0657 0.2022 0.4491 0.151 Uiso 1 1 calc R . .
C74 C 0.8868(16) 0.3134(14) 0.5344(10) 0.088(6) Uani 1 1 d . . .
H74A H 0.8932 0.3718 0.5375 0.132 Uiso 1 1 calc R . .
H74B H 0.8669 0.2649 0.5882 0.132 Uiso 1 1 calc R . .
H74C H 0.8309 0.3127 0.5113 0.132 Uiso 1 1 calc R . .
O16 O 0.580(2) 0.1504(12) 0.2185(10) 0.159(8) Uani 1 1 d . . .
O17 O 0.5981(9) 0.1206(7) 0.3659(7) 0.070(3) Uani 1 1 d . . .
O18 O 0.6188(8) 0.9574(6) 0.4536(7) 0.068(3) Uani 1 1 d . . .
H18A H 0.5660 0.9475 0.4400 0.102 Uiso 1 1 d R . .
H18B H 0.6775 0.9476 0.4240 0.102 Uiso 1 1 d R . .
C75 C 0.6289(18) 0.1026(13) 0.1874(12) 0.086(6) Uani 1 1 d . . .
C76 C 0.724(2) 0.060(2) 0.203(3) 0.23(2) Uani 1 1 d . . .
H76A H 0.7396 0.0762 0.2432 0.352 Uiso 1 1 calc R . .
H76B H 0.7869 0.0822 0.1536 0.352 Uiso 1 1 calc R . .
H76C H 0.7104 -0.0054 0.2237 0.352 Uiso 1 1 calc R . .
C77 C 0.581(3) 0.075(2) 0.1394(16) 0.183(16) Uani 1 1 d . . .
H77A H 0.5018 0.0687 0.1629 0.275 Uiso 1 1 calc R . .
H77B H 0.6053 0.0174 0.1391 0.275 Uiso 1 1 calc R . .
H77C H 0.6038 0.1214 0.0844 0.275 Uiso 1 1 calc R . .
H17A H 0.5874 0.1308 0.3237 0.275 Uiso 1 1 d R . .
H17B H 0.5804 0.1594 0.3847 0.275 Uiso 1 1 d R . .
O19 O 0.5440(12) 0.3337(10) 0.1744(8) 0.117(5) Uani 1 1 d . . .
H19A H 0.5382 0.2807 0.2115 0.176 Uiso 1 1 d R . .
H19B H 0.5983 0.3656 0.1681 0.176 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O3 2.409(7) . ?
Pb1 O6 2.475(7) . ?
Pb1 O1 2.507(6) . ?
Pb1 O5 2.591(8) . ?
Pb1 O2 2.596(7) . ?
Pb1 O9 2.796(8) . ?
Pb1 O4 2.804(8) . ?
Pb1 O7 2.815(9) 2_666 ?
Pb1 C33 2.848(10) . ?
Ir1 C1 1.943(10) . ?
Ir1 C12 1.988(11) . ?
Ir1 N1 2.033(8) . ?
Ir1 N2 2.043(8) . ?
Ir1 N3 2.094(8) . ?
Ir1 N4 2.121(9) . ?
Ir2 C35 1.983(12) . ?
Ir2 C46 1.991(10) . ?
Ir2 N6 2.034(8) . ?
Ir2 N5 2.047(9) . ?
Ir2 N8 2.088(9) . ?
Ir2 N7 2.126(8) . ?
O1 C33 1.237(13) . ?
O2 C33 1.190(12) . ?
O3 C34 1.258(13) . ?
O4 C34 1.165(13) . ?
O5 C67 1.191(12) . ?
O6 C67 1.212(13) . ?
O7 C68 1.177(13) . ?
O8 C68 1.237(13) . ?
N1 C11 1.299(13) . ?
N1 C7 1.373(14) . ?
N2 C22 1.328(16) . ?
N2 C18 1.356(14) . ?
N3 C23 1.293(13) . ?
N3 C27 1.341(13) . ?
N4 C32 1.287(13) . ?
N4 C28 1.345(13) . ?
N5 C41 1.306(17) . ?
N5 C45 1.322(17) . ?
N6 C56 1.327(12) . ?
N6 C52 1.357(13) . ?
N7 C57 1.311(13) . ?
N7 C61 1.317(14) . ?
N8 C66 1.308(12) . ?
N8 C62 1.366(13) . ?
C1 C2 1.350(14) . ?
C1 C6 1.462(16) . ?
C2 C3 1.348(17) . ?
C3 C4 1.412(19) . ?
C4 C5 1.340(16) . ?
C5 C6 1.382(15) . ?
C6 C7 1.453(15) . ?
C7 C8 1.394(16) . ?
C8 C9 1.318(15) . ?
C9 C10 1.373(17) . ?
C10 C11 1.410(16) . ?
C12 C13 1.369(16) . ?
C12 C17 1.414(16) . ?
C13 C14 1.382(17) . ?
C14 C15 1.354(19) . ?
C15 C16 1.371(18) . ?
C16 C17 1.341(16) . ?
C17 C18 1.459(16) . ?
C18 C19 1.385(16) . ?
C19 C20 1.402(19) . ?
C20 C21 1.307(18) . ?
C21 C22 1.366(17) . ?
C23 C24 1.345(14) . ?
C24 C25 1.405(15) . ?
C25 C26 1.306(14) . ?
C25 C33 1.491(15) . ?
C26 C27 1.357(13) . ?
C27 C28 1.405(14) . ?
C28 C29 1.379(15) . ?
C29 C30 1.320(14) . ?
C30 C31 1.373(15) . ?
C30 C34 1.494(16) 2_656 ?
C31 C32 1.346(15) . ?
C34 C30 1.494(16) 2_656 ?
C35 C36 1.362(16) . ?
C35 C40 1.449(15) . ?
C36 C37 1.363(16) . ?
C37 C38 1.367(19) . ?
C38 C39 1.33(2) . ?
C39 C40 1.375(18) . ?
C40 C41 1.463(18) . ?
C41 C42 1.403(18) . ?
C42 C43 1.33(2) . ?
C43 C44 1.36(3) . ?
C44 C45 1.39(2) . ?
C46 C51 1.369(15) . ?
C46 C47 1.388(15) . ?
C47 C48 1.361(17) . ?
C48 C49 1.390(19) . ?
C49 C50 1.316(16) . ?
C50 C51 1.425(15) . ?
C51 C52 1.411(14) . ?
C52 C53 1.401(15) . ?
C53 C54 1.338(16) . ?
C54 C55 1.352(18) . ?
C55 C56 1.405(15) . ?
C57 C58 1.364(14) . ?
C58 C59 1.361(16) . ?
C59 C60 1.359(15) . ?
C59 C67 1.503(15) . ?
C60 C61 1.341(14) . ?
C61 C62 1.449(14) . ?
C62 C63 1.358(15) . ?
C63 C64 1.349(14) . ?
C64 C65 1.380(15) . ?
C64 C68 1.477(16) . ?
C65 C66 1.355(15) . ?
Cl1 O13 1.291(17) . ?
Cl1 O10 1.374(13) . ?
Cl1 O11 1.386(15) . ?
Cl1 O12 1.465(14) . ?
O14 C69 1.162(18) . ?
C69 C70 1.46(2) . ?
C69 C71 1.48(2) . ?
O15 C72 1.109(17) . ?
C72 C74 1.48(2) . ?
C72 C73 1.49(2) . ?
O16 C75 1.20(2) . ?
C75 C76 1.47(3) . ?
C75 C77 1.48(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pb1 O6 105.7(3) . . ?
O3 Pb1 O1 78.5(2) . . ?
O6 Pb1 O1 125.9(3) . . ?
O3 Pb1 O5 78.8(3) . . ?
O6 Pb1 O5 49.3(2) . . ?
O1 Pb1 O5 80.7(2) . . ?
O3 Pb1 O2 124.7(2) . . ?
O6 Pb1 O2 91.5(3) . . ?
O1 Pb1 O2 50.4(2) . . ?
O5 Pb1 O2 74.2(3) . . ?
O3 Pb1 O9 140.4(3) . . ?
O6 Pb1 O9 79.7(3) . . ?
O1 Pb1 O9 130.7(3) . . ?
O5 Pb1 O9 126.0(2) . . ?
O2 Pb1 O9 93.7(3) . . ?
O3 Pb1 O4 47.6(2) . . ?
O6 Pb1 O4 85.3(3) . . ?
O1 Pb1 O4 124.9(2) . . ?
O5 Pb1 O4 96.5(3) . . ?
O2 Pb1 O4 169.8(3) . . ?
O9 Pb1 O4 95.3(2) . . ?
O3 Pb1 O7 69.3(3) . 2_666 ?
O6 Pb1 O7 144.5(3) . 2_666 ?
O1 Pb1 O7 88.4(3) . 2_666 ?
O5 Pb1 O7 147.7(2) . 2_666 ?
O2 Pb1 O7 120.8(3) . 2_666 ?
O9 Pb1 O7 83.7(2) . 2_666 ?
O4 Pb1 O7 65.2(3) . 2_666 ?
O3 Pb1 C33 102.7(3) . . ?
O6 Pb1 C33 110.2(3) . . ?
O1 Pb1 C33 25.7(3) . . ?
O5 Pb1 C33 77.1(3) . . ?
O2 Pb1 C33 24.7(3) . . ?
O9 Pb1 C33 112.2(3) . . ?
O4 Pb1 C33 150.1(3) . . ?
O7 Pb1 C33 105.1(3) 2_666 . ?
C1 Ir1 C12 87.1(4) . . ?
C1 Ir1 N1 81.8(4) . . ?
C12 Ir1 N1 95.1(4) . . ?
C1 Ir1 N2 92.7(4) . . ?
C12 Ir1 N2 80.1(4) . . ?
N1 Ir1 N2 172.9(3) . . ?
C1 Ir1 N3 175.6(4) . . ?
C12 Ir1 N3 96.9(3) . . ?
N1 Ir1 N3 96.2(3) . . ?
N2 Ir1 N3 89.6(3) . . ?
C1 Ir1 N4 101.8(4) . . ?
C12 Ir1 N4 170.2(4) . . ?
N1 Ir1 N4 90.2(3) . . ?
N2 Ir1 N4 95.3(3) . . ?
N3 Ir1 N4 74.4(3) . . ?
C35 Ir2 C46 90.3(4) . . ?
C35 Ir2 N6 92.6(4) . . ?
C46 Ir2 N6 78.8(4) . . ?
C35 Ir2 N5 80.5(4) . . ?
C46 Ir2 N5 97.6(4) . . ?
N6 Ir2 N5 172.2(4) . . ?
C35 Ir2 N8 173.7(4) . . ?
C46 Ir2 N8 95.3(4) . . ?
N6 Ir2 N8 91.3(3) . . ?
N5 Ir2 N8 95.9(4) . . ?
C35 Ir2 N7 100.0(4) . . ?
C46 Ir2 N7 169.2(4) . . ?
N6 Ir2 N7 97.3(3) . . ?
N5 Ir2 N7 87.5(3) . . ?
N8 Ir2 N7 74.6(3) . . ?
C33 O1 Pb1 92.7(6) . . ?
C33 O2 Pb1 89.6(7) . . ?
C34 O3 Pb1 100.5(7) . . ?
C34 O4 Pb1 83.6(7) . . ?
C67 O5 Pb1 91.0(7) . . ?
C67 O6 Pb1 96.2(6) . . ?
C11 N1 C7 116.5(9) . . ?
C11 N1 Ir1 127.0(7) . . ?
C7 N1 Ir1 116.4(6) . . ?
C22 N2 C18 117.9(10) . . ?
C22 N2 Ir1 126.1(8) . . ?
C18 N2 Ir1 115.9(7) . . ?
C23 N3 C27 118.9(8) . . ?
C23 N3 Ir1 122.7(7) . . ?
C27 N3 Ir1 118.4(6) . . ?
C32 N4 C28 117.1(9) . . ?
C32 N4 Ir1 125.6(7) . . ?
C28 N4 Ir1 116.9(7) . . ?
C41 N5 C45 117.9(11) . . ?
C41 N5 Ir2 116.4(8) . . ?
C45 N5 Ir2 125.6(10) . . ?
C56 N6 C52 118.9(8) . . ?
C56 N6 Ir2 123.8(7) . . ?
C52 N6 Ir2 117.0(6) . . ?
C57 N7 C61 117.7(9) . . ?
C57 N7 Ir2 124.1(7) . . ?
C61 N7 Ir2 118.2(7) . . ?
C66 N8 C62 115.7(9) . . ?
C66 N8 Ir2 125.8(7) . . ?
C62 N8 Ir2 118.5(6) . . ?
C2 C1 C6 115.2(10) . . ?
C2 C1 Ir1 130.9(10) . . ?
C6 C1 Ir1 113.9(6) . . ?
C3 C2 C1 122.3(12) . . ?
C2 C3 C4 120.9(10) . . ?
C5 C4 C3 121.2(12) . . ?
C4 C5 C6 117.0(13) . . ?
C5 C6 C7 121.1(11) . . ?
C5 C6 C1 123.3(10) . . ?
C7 C6 C1 115.6(8) . . ?
N1 C7 C8 120.3(10) . . ?
N1 C7 C6 112.1(9) . . ?
C8 C7 C6 127.5(10) . . ?
C9 C8 C7 122.3(12) . . ?
C8 C9 C10 118.3(11) . . ?
C9 C10 C11 117.8(10) . . ?
N1 C11 C10 124.7(11) . . ?
C13 C12 C17 116.4(11) . . ?
C13 C12 Ir1 128.1(10) . . ?
C17 C12 Ir1 115.2(8) . . ?
C12 C13 C14 121.2(12) . . ?
C15 C14 C13 118.6(12) . . ?
C14 C15 C16 123.5(12) . . ?
C17 C16 C15 116.3(13) . . ?
C16 C17 C12 124.0(11) . . ?
C16 C17 C18 121.9(11) . . ?
C12 C17 C18 114.1(9) . . ?
N2 C18 C19 120.5(11) . . ?
N2 C18 C17 114.0(9) . . ?
C19 C18 C17 125.4(11) . . ?
C18 C19 C20 118.1(13) . . ?
C21 C20 C19 120.7(12) . . ?
C20 C21 C22 118.9(12) . . ?
N2 C22 C21 123.7(12) . . ?
N3 C23 C24 119.6(10) . . ?
C23 C24 C25 121.9(10) . . ?
C26 C25 C24 116.9(10) . . ?
C26 C25 C33 120.3(11) . . ?
C24 C25 C33 122.7(9) . . ?
C25 C26 C27 119.4(11) . . ?
N3 C27 C26 123.1(9) . . ?
N3 C27 C28 114.8(8) . . ?
C26 C27 C28 122.1(10) . . ?
N4 C28 C29 121.8(9) . . ?
N4 C28 C27 115.4(10) . . ?
C29 C28 C27 122.8(9) . . ?
C30 C29 C28 121.1(10) . . ?
C29 C30 C31 115.4(10) . . ?
C29 C30 C34 120.7(9) . 2_656 ?
C31 C30 C34 123.8(9) . 2_656 ?
C32 C31 C30 122.2(10) . . ?
N4 C32 C31 122.4(10) . . ?
O2 C33 O1 127.1(10) . . ?
O2 C33 C25 113.3(10) . . ?
O1 C33 C25 119.5(9) . . ?
O2 C33 Pb1 65.7(6) . . ?
O1 C33 Pb1 61.6(5) . . ?
C25 C33 Pb1 178.5(8) . . ?
O4 C34 O3 123.5(11) . . ?
O4 C34 C30 118.0(10) . 2_656 ?
O3 C34 C30 118.3(9) . 2_656 ?
C36 C35 C40 115.9(11) . . ?
C36 C35 Ir2 129.8(9) . . ?
C40 C35 Ir2 114.3(8) . . ?
C35 C36 C37 122.0(12) . . ?
C36 C37 C38 120.2(13) . . ?
C39 C38 C37 121.4(12) . . ?
C38 C39 C40 119.5(14) . . ?
C39 C40 C35 120.6(13) . . ?
C39 C40 C41 125.9(13) . . ?
C35 C40 C41 113.2(12) . . ?
N5 C41 C42 121.6(13) . . ?
N5 C41 C40 115.6(11) . . ?
C42 C41 C40 122.7(14) . . ?
C43 C42 C41 120.9(17) . . ?
C42 C43 C44 117.2(15) . . ?
C43 C44 C45 120.2(18) . . ?
N5 C45 C44 122.1(17) . . ?
C51 C46 C47 121.4(10) . . ?
C51 C46 Ir2 114.5(7) . . ?
C47 C46 Ir2 124.0(9) . . ?
C48 C47 C46 116.0(12) . . ?
C47 C48 C49 123.0(11) . . ?
C50 C49 C48 121.4(11) . . ?
C49 C50 C51 117.6(12) . . ?
C46 C51 C52 117.9(9) . . ?
C46 C51 C50 120.5(10) . . ?
C52 C51 C50 121.5(10) . . ?
N6 C52 C53 120.3(9) . . ?
N6 C52 C51 111.7(9) . . ?
C53 C52 C51 128.0(10) . . ?
C54 C53 C52 121.1(11) . . ?
C53 C54 C55 118.1(11) . . ?
C54 C55 C56 121.0(11) . . ?
N6 C56 C55 120.6(10) . . ?
N7 C57 C58 120.3(10) . . ?
C59 C58 C57 121.6(11) . . ?
C60 C59 C58 117.1(10) . . ?
C60 C59 C67 117.5(10) . . ?
C58 C59 C67 125.3(10) . . ?
C61 C60 C59 118.2(10) . . ?
N7 C61 C60 124.9(9) . . ?
N7 C61 C62 115.2(9) . . ?
C60 C61 C62 119.8(10) . . ?
C63 C62 N8 124.6(9) . . ?
C63 C62 C61 121.9(9) . . ?
N8 C62 C61 113.5(9) . . ?
C64 C63 C62 118.7(10) . . ?
C63 C64 C65 116.9(10) . . ?
C63 C64 C68 116.6(9) . . ?
C65 C64 C68 126.3(9) . . ?
C66 C65 C64 121.7(9) . . ?
N8 C66 C65 122.4(9) . . ?
O5 C67 O6 123.2(10) . . ?
O5 C67 C59 116.8(10) . . ?
O6 C67 C59 120.0(9) . . ?
O7 C68 O8 124.0(12) . . ?
O7 C68 C64 123.0(10) . . ?
O8 C68 C64 112.9(9) . . ?
O13 Cl1 O10 110.6(12) . . ?
O13 Cl1 O11 103.5(10) . . ?
O10 Cl1 O11 110.2(11) . . ?
O13 Cl1 O12 117.9(12) . . ?
O10 Cl1 O12 107.3(9) . . ?
O11 Cl1 O12 107.2(10) . . ?
O14 C69 C70 121.6(16) . . ?
O14 C69 C71 119.2(16) . . ?
C70 C69 C71 119.1(15) . . ?
O15 C72 C74 126.3(17) . . ?
O15 C72 C73 120.2(18) . . ?
C74 C72 C73 113.3(16) . . ?
O16 C75 C76 124(2) . . ?
O16 C75 C77 117(2) . . ?
C76 C75 C77 118(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.368
_refine_diff_density_min         -4.373
_refine_diff_density_rms         0.321
####################################################################### 
# 
# 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_ic14581
_database_code_depnum_ccdc_archive 'CCDC 925663'
_audit_update_record             
;
2013-02-20 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
#TrackingRef '1D.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C148 H142 Cl Ir4 N20 O37 Pb2'
_chemical_formula_weight         4011.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   29.4296(7)
_cell_length_b                   8.7352(2)
_cell_length_c                   30.6568(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2586(7)
_cell_angle_gamma                90.00
_cell_volume                     7778.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29138
_cell_measurement_theta_min      1.05
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3910
_exptl_absorpt_coefficient_mu    5.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46655
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13714
_reflns_number_gt                11467
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0760P)²+42.0322P] 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         13714
_refine_ls_number_parameters     912
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.846389(10) 0.89434(3) 0.471874(9) 0.02314(10) Uani 1 1 d . . .
Ir2 Ir 0.505643(11) 0.31881(3) 0.744063(9) 0.02623(10) Uani 1 1 d . . .
Pb1 Pb 0.56107(4) 1.10161(15) 0.54988(4) 0.0267(2) Uani 0.5828(19) 1 d P . 1
O1 O 0.6422(3) 1.0147(11) 0.5631(3) 0.0319(18) Uiso 0.5828(19) 1 d P . 1
O2 O 0.6398(4) 1.2084(13) 0.5262(4) 0.040(2) Uiso 0.5828(19) 1 d P . 1
O3 O 0.7390(4) 0.3745(14) 0.6004(4) 0.050(2) Uiso 0.5828(19) 1 d PD . 1
Pb1' Pb 0.55689(7) 1.05858(19) 0.53927(6) 0.0267(2) Uani 0.4172(19) 1 d P . 2
O1' O 0.6328(5) 0.9635(16) 0.5445(5) 0.0319(18) Uiso 0.4172(19) 1 d P . 2
O2' O 0.6280(5) 1.1882(17) 0.5074(5) 0.040(2) Uiso 0.4172(19) 1 d P . 2
O3' O 0.7542(6) 0.4157(17) 0.6104(5) 0.050(2) Uiso 0.4172(19) 1 d PD . 2
O4 O 0.7980(2) 0.2296(7) 0.5917(2) 0.0478(16) Uani 1 1 d . . .
O5 O 0.5654(2) 0.9717(6) 0.62694(17) 0.0393(14) Uani 1 1 d . . .
O6 O 0.5404(2) 0.8197(7) 0.57046(18) 0.0447(16) Uani 1 1 d . . .
O7 O 0.4606(3) 0.0188(12) 0.5253(3) 0.0335(18) Uiso 0.5828(19) 1 d PD . 1
O8 O 0.3984(4) 0.1604(14) 0.5225(4) 0.058(3) Uiso 0.5828(19) 1 d PD . 1
C68 C 0.4349(4) 0.1100(15) 0.5425(4) 0.028(3) Uiso 0.5828(19) 1 d PD . 1
O7' O 0.4625(5) 0.1148(16) 0.5211(4) 0.0335(18) Uiso 0.4172(19) 1 d PD . 2
O8' O 0.4188(6) -0.0605(18) 0.5452(6) 0.058(3) Uiso 0.4172(19) 1 d PD . 2
C68' C 0.4430(6) 0.0567(19) 0.5506(5) 0.028(3) Uiso 0.4172(19) 1 d PD . 2
N1 N 0.8105(2) 0.8539(8) 0.4100(2) 0.0298(14) Uani 1 1 d . . .
N2 N 0.8890(2) 0.9454(7) 0.52977(19) 0.0269(14) Uani 1 1 d . . .
N3 N 0.7836(2) 0.9718(7) 0.4922(2) 0.0296(14) Uani 1 1 d . . .
N4 N 0.8229(2) 0.6973(7) 0.50387(19) 0.0269(14) Uani 1 1 d . . .
N5 N 0.4405(2) 0.3789(7) 0.7537(2) 0.0314(15) Uani 1 1 d . . .
N6 N 0.5729(2) 0.2542(7) 0.7454(2) 0.0293(14) Uani 1 1 d . . .
N7 N 0.5176(2) 0.5064(7) 0.70236(19) 0.0275(14) Uani 1 1 d . . .
N8 N 0.4814(2) 0.2352(7) 0.6791(2) 0.0289(14) Uani 1 1 d . . .
C1 C 0.8617(3) 1.0853(8) 0.4412(2) 0.0260(16) Uani 1 1 d . . .
C2 C 0.8911(3) 1.2078(9) 0.4585(2) 0.0283(16) Uani 1 1 d . . .
H2 H 0.9062 1.2041 0.4883 0.034 Uiso 1 1 calc R . .
C3 C 0.8977(3) 1.3316(9) 0.4326(3) 0.0352(19) Uani 1 1 d . . .
H3 H 0.9177 1.4116 0.4448 0.042 Uiso 1 1 calc R . .
C4 C 0.8760(3) 1.3428(9) 0.3891(3) 0.040(2) Uani 1 1 d . . .
H4 H 0.8812 1.4295 0.3718 0.048 Uiso 1 1 calc R . .
C5 C 0.8471(3) 1.2280(10) 0.3709(3) 0.0361(19) Uani 1 1 d . . .
H5 H 0.8315 1.2359 0.3413 0.043 Uiso 1 1 calc R . .
C6 C 0.8406(3) 1.0985(9) 0.3966(3) 0.0306(17) Uani 1 1 d . . .
C7 C 0.8121(3) 0.9660(9) 0.3794(2) 0.0303(17) Uani 1 1 d . . .
C8 C 0.7897(3) 0.9460(11) 0.3366(3) 0.040(2) Uani 1 1 d . . .
H8 H 0.7911 1.0246 0.3154 0.048 Uiso 1 1 calc R . .
C9 C 0.7660(3) 0.8166(11) 0.3243(3) 0.044(2) Uani 1 1 d . . .
H9 H 0.7501 0.8048 0.2949 0.053 Uiso 1 1 calc R . .
C10 C 0.7650(3) 0.7009(12) 0.3553(3) 0.046(2) Uani 1 1 d . . .
H10 H 0.7492 0.6076 0.3473 0.056 Uiso 1 1 calc R . .
C11 C 0.7873(3) 0.7239(10) 0.3978(3) 0.0380(19) Uani 1 1 d . . .
H11 H 0.7862 0.6458 0.4192 0.046 Uiso 1 1 calc R . .
C12 C 0.9060(3) 0.8078(8) 0.4583(2) 0.0268(16) Uani 1 1 d . . .
C13 C 0.9145(3) 0.7399(9) 0.4194(3) 0.0326(18) Uani 1 1 d . . .
H13 H 0.8904 0.7342 0.3948 0.039 Uiso 1 1 calc R . .
C14 C 0.9574(3) 0.6804(10) 0.4160(3) 0.041(2) Uani 1 1 d . . .
H14 H 0.9625 0.6377 0.3887 0.049 Uiso 1 1 calc R . .
C15 C 0.9929(3) 0.6820(10) 0.4514(3) 0.044(2) Uani 1 1 d . . .
H15 H 1.0218 0.6367 0.4491 0.053 Uiso 1 1 calc R . .
C16 C 0.9857(3) 0.7505(10) 0.4901(3) 0.039(2) Uani 1 1 d . . .
H16 H 1.0099 0.7537 0.5147 0.047 Uiso 1 1 calc R . .
C17 C 0.9429(3) 0.8157(9) 0.4935(3) 0.0286(17) Uani 1 1 d . . .
C18 C 0.9340(3) 0.9009(8) 0.5323(2) 0.0291(17) Uani 1 1 d . . .
C19 C 0.9660(3) 0.9465(10) 0.5679(3) 0.0373(19) Uani 1 1 d . . .
H19 H 0.9973 0.9159 0.5697 0.045 Uiso 1 1 calc R . .
C20 C 0.9531(3) 1.0358(10) 0.6008(3) 0.042(2) Uani 1 1 d . . .
H20 H 0.9754 1.0689 0.6248 0.051 Uiso 1 1 calc R . .
C21 C 0.9079(4) 1.0768(10) 0.5988(3) 0.043(2) Uani 1 1 d . . .
H21 H 0.8982 1.1359 0.6217 0.052 Uiso 1 1 calc R . .
C22 C 0.8769(3) 1.0300(9) 0.5628(2) 0.0345(18) Uani 1 1 d . . .
H22 H 0.8455 1.0587 0.5612 0.041 Uiso 1 1 calc R . .
C23 C 0.7643(3) 1.1106(9) 0.4828(3) 0.0311(17) Uani 1 1 d . . .
H23 H 0.7794 1.1820 0.4666 0.037 Uiso 1 1 calc R . .
C24 C 0.7235(3) 1.1520(9) 0.4956(3) 0.0325(18) Uani 1 1 d . . .
H24 H 0.7108 1.2507 0.4889 0.039 Uiso 1 1 calc R . .
C25 C 0.7012(3) 1.0471(9) 0.5188(2) 0.0286(16) Uani 1 1 d . . .
C26 C 0.7208(3) 0.9069(9) 0.5286(3) 0.0322(18) Uani 1 1 d . . .
H26 H 0.7062 0.8344 0.5448 0.039 Uiso 1 1 calc R . .
C27 C 0.7622(3) 0.8706(9) 0.5149(3) 0.0296(17) Uani 1 1 d . . .
C28 C 0.7850(3) 0.7194(9) 0.5234(2) 0.0291(17) Uani 1 1 d . . .
C29 C 0.7701(3) 0.6079(9) 0.5492(3) 0.0321(18) Uani 1 1 d . . .
H29 H 0.7441 0.6266 0.5632 0.039 Uiso 1 1 calc R . .
C30 C 0.7926(3) 0.4684(9) 0.5551(3) 0.0301(17) Uani 1 1 d . . .
C31 C 0.8293(3) 0.4442(9) 0.5338(2) 0.0300(17) Uani 1 1 d . . .
H31 H 0.8450 0.3488 0.5363 0.036 Uiso 1 1 calc R . .
C32 C 0.8432(3) 0.5607(9) 0.5083(2) 0.0300(17) Uani 1 1 d . . .
H32 H 0.8685 0.5423 0.4933 0.036 Uiso 1 1 calc R . .
C33 C 0.6548(3) 1.0821(10) 0.5324(3) 0.0327(18) Uani 1 1 d . . .
C34 C 0.7778(3) 0.3477(10) 0.5862(3) 0.0363(19) Uani 1 1 d D . .
C35 C 0.4198(3) 0.5153(10) 0.7412(3) 0.039(2) Uani 1 1 d . . .
H35 H 0.4347 0.5845 0.7243 0.047 Uiso 1 1 calc R . .
C36 C 0.3791(3) 0.5551(11) 0.7522(3) 0.045(2) Uani 1 1 d . . .
H36 H 0.3658 0.6516 0.7433 0.054 Uiso 1 1 calc R . .
C37 C 0.3562(3) 0.4539(12) 0.7767(3) 0.045(2) Uani 1 1 d . . .
H37 H 0.3270 0.4794 0.7842 0.054 Uiso 1 1 calc R . .
C38 C 0.3771(3) 0.3165(11) 0.7896(3) 0.044(2) Uani 1 1 d . . .
H38 H 0.3627 0.2473 0.8070 0.052 Uiso 1 1 calc R . .
C39 C 0.4189(3) 0.2785(10) 0.7774(3) 0.0345(18) Uani 1 1 d . . .
C40 C 0.4452(3) 0.1369(9) 0.7888(3) 0.0341(18) Uani 1 1 d . . .
C41 C 0.4274(3) 0.0104(10) 0.8089(3) 0.041(2) Uani 1 1 d . . .
H41 H 0.3979 0.0167 0.8176 0.049 Uiso 1 1 calc R . .
C42 C 0.4526(4) -0.1224(10) 0.8161(3) 0.045(2) Uani 1 1 d . . .
H42 H 0.4406 -0.2083 0.8295 0.054 Uiso 1 1 calc R . .
C43 C 0.4956(4) -0.1290(10) 0.8034(3) 0.048(2) Uani 1 1 d . . .
H43 H 0.5131 -0.2207 0.8081 0.057 Uiso 1 1 calc R . .
C44 C 0.5139(3) -0.0038(10) 0.7838(3) 0.040(2) Uani 1 1 d . . .
H44 H 0.5438 -0.0108 0.7759 0.047 Uiso 1 1 calc R . .
C45 C 0.4887(3) 0.1315(9) 0.7759(2) 0.0327(18) Uani 1 1 d . . .
C46 C 0.5342(3) 0.4091(8) 0.8024(2) 0.0301(18) Uani 1 1 d . . .
C47 C 0.5128(3) 0.4935(9) 0.8325(3) 0.038(2) Uani 1 1 d . . .
H47 H 0.4803 0.5064 0.8270 0.046 Uiso 1 1 calc R . .
C48 C 0.5379(4) 0.5575(10) 0.8698(3) 0.047(2) Uani 1 1 d . . .
H48 H 0.5226 0.6145 0.8895 0.056 Uiso 1 1 calc R . .
C49 C 0.5855(4) 0.5396(11) 0.8790(3) 0.052(3) Uani 1 1 d . . .
H49 H 0.6026 0.5865 0.9044 0.062 Uiso 1 1 calc R . .
C50 C 0.6079(4) 0.4532(11) 0.8510(3) 0.051(3) Uani 1 1 d . . .
H50 H 0.6403 0.4382 0.8574 0.061 Uiso 1 1 calc R . .
C51 C 0.5820(3) 0.3882(8) 0.8130(3) 0.036(2) Uani 1 1 d . . .
C52 C 0.6033(3) 0.2964(9) 0.7813(3) 0.0350(19) Uani 1 1 d . . .
C53 C 0.6484(4) 0.2479(12) 0.7872(3) 0.052(2) Uani 1 1 d . . .
H53 H 0.6693 0.2779 0.8127 0.062 Uiso 1 1 calc R . .
C54 C 0.6628(4) 0.1567(13) 0.7561(4) 0.058(3) Uani 1 1 d . . .
H54 H 0.6937 0.1212 0.7601 0.070 Uiso 1 1 calc R . .
C55 C 0.6323(3) 0.1154(11) 0.7183(3) 0.047(2) Uani 1 1 d . . .
H55 H 0.6422 0.0545 0.6960 0.057 Uiso 1 1 calc R . .
C56 C 0.5881(3) 0.1644(10) 0.7145(3) 0.037(2) Uani 1 1 d . . .
H56 H 0.5669 0.1348 0.6891 0.045 Uiso 1 1 calc R . .
C57 C 0.5377(3) 0.6370(9) 0.7164(2) 0.0337(19) Uani 1 1 d . . .
H57 H 0.5454 0.6532 0.7474 0.040 Uiso 1 1 calc R . .
C58 C 0.5481(3) 0.7506(9) 0.6883(2) 0.0346(19) Uani 1 1 d . . .
H58 H 0.5624 0.8429 0.6997 0.042 Uiso 1 1 calc R . .
C59 C 0.5369(3) 0.7266(9) 0.6427(2) 0.0317(17) Uani 1 1 d . . .
C60 C 0.5155(3) 0.5901(9) 0.6279(2) 0.0279(17) Uani 1 1 d . . .
H60 H 0.5072 0.5716 0.5971 0.034 Uiso 1 1 calc R . .
C61 C 0.5064(3) 0.4812(9) 0.6582(2) 0.0281(16) Uani 1 1 d . . .
C62 C 0.4852(3) 0.3315(9) 0.6455(2) 0.0290(17) Uani 1 1 d . . .
C63 C 0.4705(3) 0.2877(10) 0.6017(3) 0.0363(19) Uani 1 1 d . . .
H63A H 0.4729 0.3574 0.5783 0.044 Uiso 1 1 calc R . .
C64 C 0.4524(3) 0.1418(11) 0.5922(3) 0.038(2) Uani 1 1 d D . .
C65 C 0.4495(3) 0.0447(10) 0.6275(3) 0.038(2) Uani 1 1 d . . .
H65A H 0.4377 -0.0561 0.6223 0.046 Uiso 1 1 calc R . .
C66 C 0.4636(3) 0.0944(9) 0.6694(3) 0.0349(19) Uani 1 1 d . . .
H66 H 0.4608 0.0269 0.6931 0.042 Uiso 1 1 calc R . .
C67 C 0.5485(3) 0.8478(9) 0.6113(2) 0.0313(17) Uani 1 1 d . . .
Cl1 Cl 0.2500 0.7105(4) 0.7500 0.0390(7) Uani 1 2 d S . .
O9 O 0.2092(3) 0.8025(9) 0.7462(2) 0.063(2) Uani 1 1 d . . .
O10 O 0.2522(3) 0.6167(11) 0.7881(3) 0.083(3) Uani 1 1 d . . .
O11 O 0.3719(5) 0.3254(15) 0.6657(5) 0.144(5) Uiso 1 1 d D . .
N9 N 0.3415(4) 0.1032(12) 0.6446(3) 0.083(3) Uiso 1 1 d D . .
C69 C 0.3517(6) 0.2626(17) 0.6357(5) 0.103(5) Uiso 1 1 d D . .
H69 H 0.3426 0.3101 0.6078 0.123 Uiso 1 1 calc R . .
C70 C 0.3488(5) 0.0105(16) 0.6836(4) 0.084(4) Uiso 1 1 d D . .
H70A H 0.3663 -0.0809 0.6782 0.127 Uiso 1 1 calc R . .
H70B H 0.3190 -0.0202 0.6912 0.127 Uiso 1 1 calc R . .
H70C H 0.3660 0.0693 0.7081 0.127 Uiso 1 1 calc R . .
C71 C 0.3215(4) 0.0288(15) 0.6035(4) 0.073(3) Uiso 1 1 d D . .
H71A H 0.3263 -0.0820 0.6062 0.109 Uiso 1 1 calc R . .
H71B H 0.3362 0.0680 0.5793 0.109 Uiso 1 1 calc R . .
H71C H 0.2884 0.0503 0.5973 0.109 Uiso 1 1 calc R . .
O12 O 0.8215(6) 0.627(2) 0.7339(6) 0.083(3) Uiso 0.50 1 d PD . .
N10 N 0.8224(6) 0.786(2) 0.6795(6) 0.067(5) Uiso 0.50 1 d PD . .
C72 C 0.7981(9) 0.681(4) 0.6971(9) 0.128(13) Uiso 0.50 1 d PD . .
H72 H 0.7679 0.6494 0.6847 0.154 Uiso 0.50 1 calc PR . .
C73 C 0.8687(6) 0.814(3) 0.6955(8) 0.080(7) Uiso 0.50 1 d PD . .
H73A H 0.8751 0.7891 0.7271 0.120 Uiso 0.50 1 calc PR . .
H73B H 0.8756 0.9217 0.6912 0.120 Uiso 0.50 1 calc PR . .
H73C H 0.8878 0.7495 0.6795 0.120 Uiso 0.50 1 calc PR . .
C74 C 0.8033(8) 0.884(3) 0.6447(7) 0.083(8) Uiso 0.50 1 d PD . .
H74A H 0.7755 0.9324 0.6521 0.125 Uiso 0.50 1 calc PR . .
H74B H 0.7952 0.8238 0.6175 0.125 Uiso 0.50 1 calc PR . .
H74C H 0.8258 0.9625 0.6402 0.125 Uiso 0.50 1 calc PR . .
O13 O 0.4809(3) 0.6379(8) 0.5115(2) 0.061(2) Uani 1 1 d . . .
H13A H 0.4939 0.6799 0.5354 0.091 Uiso 1 1 d R . .
H13B H 0.4802 0.6987 0.4893 0.091 Uiso 1 1 d R . .
O14 O 0.7331(4) 0.4843(14) 0.4487(3) 0.127(5) Uani 1 1 d . . .
H14A H 0.7109 0.5350 0.4570 0.191 Uiso 1 1 d R . .
H14B H 0.7240 0.4435 0.4235 0.191 Uiso 1 1 d R . .
O15 O 0.6107(4) 1.3655(11) 0.3589(3) 0.105(4) Uani 1 1 d . . .
H15A H 0.5925 1.2940 0.3479 0.157 Uiso 1 1 d R . .
H15B H 0.5964 1.4507 0.3572 0.157 Uiso 1 1 d R . .
O16 O 0.7291(5) 0.2329(19) 0.6754(5) 0.161(6) Uani 1 1 d D . .
H16A H 0.7056 0.2421 0.6548 0.241 Uiso 1 1 d R . .
H16B H 0.7517 0.3073 0.6701 0.241 Uiso 1 1 d R . .
O17 O 0.2910(5) -0.3276(15) 0.6322(4) 0.132(5) Uani 1 1 d . . .
H17A H 0.2812 -0.2677 0.6505 0.198 Uiso 1 1 d R . .
H17B H 0.3020 -0.4090 0.6460 0.198 Uiso 1 1 d R . .
O18 O 0.5960(4) 1.3811(13) 0.4484(4) 0.116(4) Uani 1 1 d . . .
H18A H 0.6199 1.4004 0.4677 0.175 Uiso 1 1 d R . .
H18B H 0.5931 1.2851 0.4443 0.175 Uiso 1 1 d R . .
O19 O 0.7500 0.400(3) 0.7500 0.199(11) Uiso 1 2 d S . .
H19A H 0.7446 0.4591 0.7263 0.239 Uiso 1 1 d R . .
O20 O 0.5915(5) 0.3229(17) 0.6080(5) 0.063(3) Uiso 0.50 1 d PD . .
N11 N 0.6325(6) 0.5384(18) 0.6141(5) 0.059(3) Uiso 0.50 1 d PD . .
C75 C 0.6179(7) 0.408(2) 0.6294(7) 0.063(3) Uiso 0.50 1 d PD . .
H75A H 0.6291 0.3817 0.6592 0.076 Uiso 0.50 1 calc PR . .
C76 C 0.6616(7) 0.664(2) 0.6297(7) 0.059(3) Uiso 0.50 1 d PD . .
H76A H 0.6675 0.6634 0.6620 0.089 Uiso 0.50 1 calc PR . .
H76B H 0.6464 0.7601 0.6192 0.089 Uiso 0.50 1 calc PR . .
H76C H 0.6908 0.6550 0.6184 0.089 Uiso 0.50 1 calc PR . .
C77 C 0.6272(11) 0.556(4) 0.5673(7) 0.097(9) Uiso 0.50 1 d PD . .
H77A H 0.6079 0.4731 0.5530 0.145 Uiso 0.50 1 calc PR . .
H77B H 0.6575 0.5524 0.5579 0.145 Uiso 0.50 1 calc PR . .
H77C H 0.6126 0.6548 0.5589 0.145 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.002(7) . ?
Ir1 C12 2.015(8) . ?
Ir1 N1 2.048(6) . ?
Ir1 N2 2.050(6) . ?
Ir1 N4 2.150(6) . ?
Ir1 N3 2.152(6) . ?
Ir2 C45 2.009(8) . ?
Ir2 C46 2.012(8) . ?
Ir2 N6 2.052(7) . ?
Ir2 N5 2.053(7) . ?
Ir2 N8 2.133(6) . ?
Ir2 N7 2.142(6) . ?
Pb1 O1 2.476(9) . ?
Pb1 O7 2.521(9) 3_666 ?
Pb1 O5 2.606(5) . ?
Pb1 O6 2.637(6) . ?
Pb1 O20 2.684(15) 1_565 ?
Pb1 O2 2.703(11) . ?
O1 C33 1.218(12) . ?
O2 C33 1.192(13) . ?
O3 C34 1.307(12) . ?
Pb1' O1' 2.364(13) . ?
Pb1' O6 2.378(6) . ?
Pb1' O7' 2.389(14) 3_666 ?
Pb1' O2' 2.696(15) . ?
Pb1' O5 2.765(5) . ?
O1' C33 1.305(16) . ?
O2' C33 1.368(17) . ?
O3' C34 1.244(14) . ?
O4 C34 1.190(10) . ?
O5 C67 1.253(10) . ?
O6 C67 1.262(9) . ?
O7 C68 1.270(13) . ?
O7 Pb1 2.521(9) 3_666 ?
O8 C68 1.229(13) . ?
C68 C64 1.552(12) . ?
O7' C68' 1.253(15) . ?
O7' Pb1' 2.389(14) 3_666 ?
O8' C68' 1.242(16) . ?
C68' C64 1.463(14) . ?
N1 C11 1.347(11) . ?
N1 C7 1.362(10) . ?
N2 C22 1.347(10) . ?
N2 C18 1.372(10) . ?
N3 C27 1.343(10) . ?
N3 C23 1.351(10) . ?
N4 C32 1.332(10) . ?
N4 C28 1.361(10) . ?
N5 C39 1.362(11) . ?
N5 C35 1.365(11) . ?
N6 C52 1.354(10) . ?
N6 C56 1.361(11) . ?
N7 C57 1.326(10) . ?
N7 C61 1.360(9) . ?
N8 C62 1.349(10) . ?
N8 C66 1.351(10) . ?
C1 C6 1.414(11) . ?
C1 C2 1.423(11) . ?
C2 C3 1.374(11) . ?
C3 C4 1.386(12) . ?
C4 C5 1.375(12) . ?
C5 C6 1.408(11) . ?
C6 C7 1.475(11) . ?
C7 C8 1.382(11) . ?
C8 C9 1.351(13) . ?
C9 C10 1.391(13) . ?
C10 C11 1.375(12) . ?
C12 C13 1.389(11) . ?
C12 C17 1.405(11) . ?
C13 C14 1.384(12) . ?
C14 C15 1.382(13) . ?
C15 C16 1.376(13) . ?
C16 C17 1.399(12) . ?
C17 C18 1.463(11) . ?
C18 C19 1.380(11) . ?
C19 C20 1.376(13) . ?
C20 C21 1.369(14) . ?
C21 C22 1.376(12) . ?
C23 C24 1.370(12) . ?
C24 C25 1.387(12) . ?
C25 C26 1.367(11) . ?
C25 C33 1.524(11) . ?
C26 C27 1.388(11) . ?
C27 C28 1.485(11) . ?
C28 C29 1.370(11) . ?
C29 C30 1.385(11) . ?
C30 C31 1.366(11) . ?
C30 C34 1.531(11) . ?
C31 C32 1.385(11) . ?
C35 C36 1.341(13) . ?
C36 C37 1.401(13) . ?
C37 C38 1.378(13) . ?
C38 C39 1.381(13) . ?
C39 C40 1.472(12) . ?
C40 C45 1.399(12) . ?
C40 C41 1.408(11) . ?
C41 C42 1.375(13) . ?
C42 C43 1.385(14) . ?
C43 C44 1.396(12) . ?
C44 C45 1.397(12) . ?
C46 C51 1.403(13) . ?
C46 C47 1.407(12) . ?
C47 C48 1.377(12) . ?
C48 C49 1.392(15) . ?
C49 C50 1.388(14) . ?
C50 C51 1.405(12) . ?
C51 C52 1.475(12) . ?
C52 C53 1.378(13) . ?
C53 C54 1.362(15) . ?
C54 C55 1.392(14) . ?
C55 C56 1.357(13) . ?
C57 C58 1.379(11) . ?
C58 C59 1.400(11) . ?
C59 C60 1.390(11) . ?
C59 C67 1.506(11) . ?
C60 C61 1.385(10) . ?
C61 C62 1.474(11) . ?
C62 C63 1.397(11) . ?
C63 C64 1.394(12) . ?
C64 C65 1.389(13) . ?
C65 C66 1.356(12) . ?
Cl1 O10 1.420(7) 2_556 ?
Cl1 O10 1.420(7) . ?
Cl1 O9 1.434(7) 2_556 ?
Cl1 O9 1.434(7) . ?
O11 C69 1.152(14) . ?
N9 C70 1.431(13) . ?
N9 C71 1.455(13) . ?
N9 C69 1.460(14) . ?
O12 C72 1.313(17) . ?
N10 C72 1.330(15) . ?
N10 C73 1.393(15) . ?
N10 C74 1.411(15) . ?
O20 C75 1.195(16) . ?
O20 Pb1 2.683(15) 1_545 ?
N11 C75 1.325(16) . ?
N11 C76 1.424(17) . ?
N11 C77 1.427(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C12 86.9(3) . . ?
C1 Ir1 N1 80.2(3) . . ?
C12 Ir1 N1 94.6(3) . . ?
C1 Ir1 N2 94.2(3) . . ?
C12 Ir1 N2 80.2(3) . . ?
N1 Ir1 N2 172.6(3) . . ?
C1 Ir1 N4 174.3(3) . . ?
C12 Ir1 N4 98.5(3) . . ?
N1 Ir1 N4 97.4(3) . . ?
N2 Ir1 N4 88.6(2) . . ?
C1 Ir1 N3 98.2(3) . . ?
C12 Ir1 N3 174.2(3) . . ?
N1 Ir1 N3 89.1(2) . . ?
N2 Ir1 N3 96.5(2) . . ?
N4 Ir1 N3 76.4(2) . . ?
C45 Ir2 C46 89.4(3) . . ?
C45 Ir2 N6 94.6(3) . . ?
C46 Ir2 N6 80.0(3) . . ?
C45 Ir2 N5 80.1(3) . . ?
C46 Ir2 N5 92.2(3) . . ?
N6 Ir2 N5 170.7(2) . . ?
C45 Ir2 N8 95.9(3) . . ?
C46 Ir2 N8 173.6(3) . . ?
N6 Ir2 N8 95.8(2) . . ?
N5 Ir2 N8 92.4(2) . . ?
C45 Ir2 N7 172.1(3) . . ?
C46 Ir2 N7 98.4(3) . . ?
N6 Ir2 N7 88.4(2) . . ?
N5 Ir2 N7 97.9(3) . . ?
N8 Ir2 N7 76.5(2) . . ?
O1 Pb1 O7 96.8(3) . 3_666 ?
O1 Pb1 O5 79.2(3) . . ?
O7 Pb1 O5 128.0(3) 3_666 . ?
O1 Pb1 O6 85.9(3) . . ?
O7 Pb1 O6 78.2(3) 3_666 . ?
O5 Pb1 O6 49.90(17) . . ?
O1 Pb1 O20 84.4(4) . 1_565 ?
O7 Pb1 O20 156.4(4) 3_666 1_565 ?
O5 Pb1 O20 75.5(3) . 1_565 ?
O6 Pb1 O20 125.4(4) . 1_565 ?
O1 Pb1 O2 45.9(3) . . ?
O7 Pb1 O2 90.0(3) 3_666 . ?
O5 Pb1 O2 118.4(3) . . ?
O6 Pb1 O2 128.8(3) . . ?
O20 Pb1 O2 73.8(4) 1_565 . ?
C33 O1 Pb1 97.5(6) . . ?
C33 O2 Pb1 87.0(7) . . ?
O1' Pb1' O6 85.2(4) . . ?
O1' Pb1' O7' 86.2(5) . 3_666 ?
O6 Pb1' O7' 73.5(3) . 3_666 ?
O1' Pb1' O2' 52.6(5) . . ?
O6 Pb1' O2' 137.3(4) . . ?
O7' Pb1' O2' 95.0(5) 3_666 . ?
O1' Pb1' O5 84.4(4) . . ?
O6 Pb1' O5 50.25(18) . . ?
O7' Pb1' O5 123.5(3) 3_666 . ?
O2' Pb1' O5 120.9(4) . . ?
C33 O1' Pb1' 102.0(8) . . ?
C33 O2' Pb1' 85.6(8) . . ?
C67 O5 Pb1 94.1(4) . . ?
C67 O5 Pb1' 84.1(4) . . ?
Pb1 O5 Pb1' 10.11(4) . . ?
C67 O6 Pb1' 102.2(5) . . ?
C67 O6 Pb1 92.4(5) . . ?
Pb1' O6 Pb1 9.77(5) . . ?
C68 O7 Pb1 124.1(8) . 3_666 ?
O8 C68 O7 123.3(12) . . ?
O8 C68 C64 123.4(11) . . ?
O7 C68 C64 113.2(9) . . ?
C68' O7' Pb1' 102.8(10) . 3_666 ?
O8' C68' O7' 123.8(15) . . ?
O8' C68' C64 124.0(14) . . ?
O7' C68' C64 112.2(12) . . ?
C11 N1 C7 119.2(7) . . ?
C11 N1 Ir1 124.4(6) . . ?
C7 N1 Ir1 116.3(5) . . ?
C22 N2 C18 118.8(7) . . ?
C22 N2 Ir1 124.9(6) . . ?
C18 N2 Ir1 116.0(5) . . ?
C27 N3 C23 119.1(7) . . ?
C27 N3 Ir1 116.0(5) . . ?
C23 N3 Ir1 124.9(5) . . ?
C32 N4 C28 117.9(6) . . ?
C32 N4 Ir1 126.3(5) . . ?
C28 N4 Ir1 115.7(5) . . ?
C39 N5 C35 119.0(7) . . ?
C39 N5 Ir2 116.1(5) . . ?
C35 N5 Ir2 124.7(6) . . ?
C52 N6 C56 118.4(7) . . ?
C52 N6 Ir2 116.7(5) . . ?
C56 N6 Ir2 124.7(6) . . ?
C57 N7 C61 119.2(6) . . ?
C57 N7 Ir2 124.9(5) . . ?
C61 N7 Ir2 115.7(5) . . ?
C62 N8 C66 118.4(7) . . ?
C62 N8 Ir2 116.3(5) . . ?
C66 N8 Ir2 125.3(5) . . ?
C6 C1 C2 116.5(7) . . ?
C6 C1 Ir1 115.1(5) . . ?
C2 C1 Ir1 128.4(5) . . ?
C3 C2 C1 120.7(7) . . ?
C2 C3 C4 121.7(8) . . ?
C5 C4 C3 119.8(8) . . ?
C4 C5 C6 119.4(7) . . ?
C5 C6 C1 121.8(7) . . ?
C5 C6 C7 123.4(7) . . ?
C1 C6 C7 114.7(7) . . ?
N1 C7 C8 119.9(8) . . ?
N1 C7 C6 113.5(7) . . ?
C8 C7 C6 126.5(7) . . ?
C9 C8 C7 121.1(8) . . ?
C8 C9 C10 119.0(8) . . ?
C11 C10 C9 118.8(9) . . ?
N1 C11 C10 121.9(8) . . ?
C13 C12 C17 117.2(7) . . ?
C13 C12 Ir1 128.3(6) . . ?
C17 C12 Ir1 114.5(5) . . ?
C14 C13 C12 121.1(8) . . ?
C15 C14 C13 121.4(8) . . ?
C16 C15 C14 118.6(8) . . ?
C15 C16 C17 120.4(8) . . ?
C16 C17 C12 121.1(7) . . ?
C16 C17 C18 123.3(7) . . ?
C12 C17 C18 115.6(7) . . ?
N2 C18 C19 119.6(7) . . ?
N2 C18 C17 113.4(7) . . ?
C19 C18 C17 126.9(8) . . ?
C20 C19 C18 120.5(8) . . ?
C21 C20 C19 119.9(8) . . ?
C20 C21 C22 118.2(8) . . ?
N2 C22 C21 123.0(8) . . ?
N3 C23 C24 122.2(8) . . ?
C23 C24 C25 118.8(8) . . ?
C26 C25 C24 119.2(7) . . ?
C26 C25 C33 119.0(7) . . ?
C24 C25 C33 121.8(7) . . ?
C25 C26 C27 119.9(7) . . ?
N3 C27 C26 120.9(7) . . ?
N3 C27 C28 116.2(7) . . ?
C26 C27 C28 122.9(7) . . ?
N4 C28 C29 121.0(7) . . ?
N4 C28 C27 115.3(7) . . ?
C29 C28 C27 123.7(7) . . ?
C28 C29 C30 120.6(7) . . ?
C31 C30 C29 118.1(7) . . ?
C31 C30 C34 121.2(7) . . ?
C29 C30 C34 120.6(7) . . ?
C30 C31 C32 119.1(7) . . ?
N4 C32 C31 123.1(7) . . ?
O2 C33 O1 114.9(10) . . ?
O2 C33 O1' 126.3(10) . . ?
O1 C33 O1' 34.1(6) . . ?
O2 C33 O2' 28.1(7) . . ?
O1 C33 O2' 122.7(10) . . ?
O1' C33 O2' 115.4(10) . . ?
O2 C33 C25 117.8(9) . . ?
O1 C33 C25 120.9(8) . . ?
O1' C33 C25 115.2(9) . . ?
O2' C33 C25 116.4(9) . . ?
O4 C34 O3' 130.1(10) . . ?
O4 C34 O3 123.6(9) . . ?
O3' C34 O3 27.8(9) . . ?
O4 C34 C30 119.9(7) . . ?
O3' C34 C30 106.5(9) . . ?
O3 C34 C30 115.8(9) . . ?
C36 C35 N5 122.3(8) . . ?
C35 C36 C37 119.8(9) . . ?
C38 C37 C36 118.2(9) . . ?
C37 C38 C39 120.5(9) . . ?
N5 C39 C38 120.2(8) . . ?
N5 C39 C40 113.2(7) . . ?
C38 C39 C40 126.6(8) . . ?
C45 C40 C41 121.3(8) . . ?
C45 C40 C39 115.6(7) . . ?
C41 C40 C39 123.0(8) . . ?
C42 C41 C40 120.2(9) . . ?
C41 C42 C43 119.0(8) . . ?
C42 C43 C44 121.5(9) . . ?
C43 C44 C45 120.4(9) . . ?
C44 C45 C40 117.6(7) . . ?
C44 C45 Ir2 127.4(7) . . ?
C40 C45 Ir2 114.8(6) . . ?
C51 C46 C47 117.1(7) . . ?
C51 C46 Ir2 114.5(6) . . ?
C47 C46 Ir2 128.4(7) . . ?
C48 C47 C46 121.4(9) . . ?
C47 C48 C49 120.7(9) . . ?
C50 C49 C48 119.9(9) . . ?
C49 C50 C51 119.0(10) . . ?
C46 C51 C50 121.9(8) . . ?
C46 C51 C52 115.7(7) . . ?
C50 C51 C52 122.3(9) . . ?
N6 C52 C53 121.3(8) . . ?
N6 C52 C51 112.9(7) . . ?
C53 C52 C51 125.7(8) . . ?
C54 C53 C52 119.3(9) . . ?
C53 C54 C55 120.2(10) . . ?
C56 C55 C54 118.1(9) . . ?
C55 C56 N6 122.7(8) . . ?
N7 C57 C58 123.2(7) . . ?
C57 C58 C59 118.4(7) . . ?
C60 C59 C58 118.4(7) . . ?
C60 C59 C67 122.1(7) . . ?
C58 C59 C67 119.5(7) . . ?
C61 C60 C59 119.8(7) . . ?
N7 C61 C60 120.9(7) . . ?
N7 C61 C62 115.5(6) . . ?
C60 C61 C62 123.5(6) . . ?
N8 C62 C63 120.9(7) . . ?
N8 C62 C61 115.8(6) . . ?
C63 C62 C61 123.3(7) . . ?
C64 C63 C62 120.0(8) . . ?
C65 C64 C63 117.7(7) . . ?
C65 C64 C68' 110.0(10) . . ?
C63 C64 C68' 131.2(10) . . ?
C65 C64 C68 127.1(9) . . ?
C63 C64 C68 115.1(9) . . ?
C68' C64 C68 21.2(8) . . ?
C66 C65 C64 119.7(8) . . ?
N8 C66 C65 123.3(8) . . ?
O5 C67 O6 123.2(7) . . ?
O5 C67 C59 118.7(7) . . ?
O6 C67 C59 118.1(7) . . ?
O10 Cl1 O10 109.5(9) 2_556 . ?
O10 Cl1 O9 108.5(4) 2_556 2_556 ?
O10 Cl1 O9 109.3(5) . 2_556 ?
O10 Cl1 O9 109.3(5) 2_556 . ?
O10 Cl1 O9 108.5(4) . . ?
O9 Cl1 O9 111.8(7) 2_556 . ?
C70 N9 C71 117.1(11) . . ?
C70 N9 C69 133.5(11) . . ?
C71 N9 C69 109.3(11) . . ?
O11 C69 N9 113.6(14) . . ?
C72 N10 C73 122.4(14) . . ?
C72 N10 C74 123.3(15) . . ?
C73 N10 C74 114.2(13) . . ?
O12 C72 N10 110.8(16) . . ?
C75 O20 Pb1 158.9(16) . 1_545 ?
C75 N11 C76 138.9(18) . . ?
C75 N11 C77 117(2) . . ?
C76 N11 C77 102.5(19) . . ?
O20 C75 N11 124(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.868
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.231
####################################################################### 
# 
# 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_ic15742
_audit_block_doi                 10.5517/cc10274g
_database_code_depnum_ccdc_archive 'CCDC 925664'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H73 Ir2 N9 O15 Pb'
_chemical_formula_weight         1980.05

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'
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.0965(2)
_cell_length_b                   16.9698(3)
_cell_length_c                   19.3066(3)
_cell_angle_alpha                67.1073(9)
_cell_angle_beta                 71.2175(10)
_cell_angle_gamma                88.2966(10)
_cell_volume                     3719.82(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    55528
_cell_measurement_theta_min      1.22
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1932
_exptl_absorpt_coefficient_mu    5.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_T_max  0.388
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55528
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         27.50
_reflns_number_total             16945
_reflns_number_gt                11101
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS KappaCCD'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_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)+(0.0714P)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         16945
_refine_ls_number_parameters     957
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.010
_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
Pb1 Pb 1.48723(3) 0.707017(17) -0.009982(19) 0.03357(10) Uani 1 1 d . . .
Ir1 Ir 1.15816(2) 1.167014(17) -0.282841(16) 0.02764(9) Uani 1 1 d . . .
Ir2 Ir 0.84526(2) 0.339175(18) 0.289144(17) 0.03124(9) Uani 1 1 d . . .
O1 O 1.4312(5) 0.8642(3) -0.0534(3) 0.0368(13) Uani 1 1 d . . .
O2 O 1.3752(6) 0.7834(4) -0.1037(4) 0.063(2) Uani 1 1 d . . .
O3 O 1.4858(5) 1.2427(3) -0.0854(4) 0.0482(16) Uani 1 1 d D . .
O4 O 1.3955(8) 1.3574(5) -0.0923(6) 0.108(4) Uani 1 1 d . . .
O5 O 1.2855(5) 0.6775(3) 0.0896(4) 0.0511(16) Uani 1 1 d . . .
O6 O 1.3635(5) 0.5669(4) 0.0706(4) 0.0583(18) Uani 1 1 d . . .
O7 O 1.3224(16) 0.1929(12) 0.1045(12) 0.067(5) Uani 0.50 1 d P . 1
O7' O 1.3013(14) 0.2167(10) 0.0606(10) 0.057(5) Uani 0.50 1 d P . 2
O8 O 1.2044(5) 0.0951(4) 0.1104(5) 0.072(2) Uani 1 1 d . . .
O9 O 1.5852(5) 0.5953(4) -0.0803(4) 0.068(2) Uani 1 1 d . . .
H9A H 1.6069 0.6196 -0.1310 0.102 Uiso 1 1 d R . .
H9B H 1.5663 0.5431 -0.0686 0.102 Uiso 1 1 d R . .
N1 N 1.0128(5) 1.1339(4) -0.1912(4) 0.0307(14) Uani 1 1 d . . .
N2 N 1.2924(5) 1.2048(4) -0.3839(4) 0.0327(15) Uani 1 1 d . . .
N3 N 1.2340(5) 1.0597(4) -0.2250(3) 0.0269(14) Uani 1 1 d . . .
N4 N 1.2307(5) 1.2135(4) -0.2197(3) 0.0283(14) Uani 1 1 d . . .
N5 N 0.7754(5) 0.3857(4) 0.2028(3) 0.0306(14) Uani 1 1 d . . .
N6 N 0.8963(6) 0.2959(4) 0.3862(4) 0.0419(18) Uani 1 1 d . . .
N7 N 0.9831(5) 0.4332(4) 0.2281(4) 0.0327(15) Uani 1 1 d . . .
N8 N 0.9604(5) 0.2792(4) 0.2243(4) 0.0348(15) Uani 1 1 d . . .
C1 C 1.0837(7) 1.2708(4) -0.3282(4) 0.0335(19) Uani 1 1 d . . .
C2 C 1.1232(8) 1.3445(5) -0.3985(5) 0.046(2) Uani 1 1 d . . .
H2 H 1.1966 1.3506 -0.4317 0.055 Uiso 1 1 calc R . .
C3 C 1.0588(8) 1.4090(6) -0.4215(5) 0.048(2) Uani 1 1 d . . .
H3 H 1.0888 1.4593 -0.4690 0.058 Uiso 1 1 calc R . .
C4 C 0.9511(9) 1.4007(6) -0.3756(5) 0.055(3) Uani 1 1 d . . .
H4 H 0.9068 1.4445 -0.3924 0.066 Uiso 1 1 calc R . .
C5 C 0.9064(8) 1.3276(6) -0.3038(5) 0.048(2) Uani 1 1 d . . .
H5 H 0.8322 1.3213 -0.2722 0.057 Uiso 1 1 calc R . .
C6 C 0.9729(7) 1.2652(5) -0.2802(5) 0.0375(19) Uani 1 1 d . . .
C7 C 0.9346(7) 1.1892(5) -0.2030(5) 0.040(2) Uani 1 1 d . . .
C8 C 0.8316(7) 1.1702(6) -0.1435(5) 0.048(2) Uani 1 1 d . . .
H8 H 0.7780 1.2086 -0.1509 0.058 Uiso 1 1 calc R . .
C9 C 0.8090(7) 1.0980(6) -0.0765(5) 0.049(2) Uani 1 1 d . . .
H9 H 0.7387 1.0852 -0.0374 0.058 Uiso 1 1 calc R . .
C10 C 0.8852(7) 1.0429(6) -0.0637(5) 0.050(2) Uani 1 1 d . . .
H10 H 0.8692 0.9920 -0.0161 0.059 Uiso 1 1 calc R . .
C11 C 0.9873(7) 1.0632(5) -0.1223(5) 0.044(2) Uani 1 1 d . . .
H11 H 1.0413 1.0257 -0.1134 0.053 Uiso 1 1 calc R . .
C12 C 1.1086(7) 1.1089(5) -0.3415(5) 0.0381(19) Uani 1 1 d . . .
C13 C 1.0142(8) 1.0580(5) -0.3183(5) 0.047(2) Uani 1 1 d . . .
H13 H 0.9567 1.0541 -0.2716 0.057 Uiso 1 1 calc R . .
C14 C 0.9997(9) 1.0116(5) -0.3612(6) 0.057(3) Uani 1 1 d . . .
H14 H 0.9328 0.9778 -0.3444 0.068 Uiso 1 1 calc R . .
C15 C 1.0826(10) 1.0155(6) -0.4274(6) 0.060(3) Uani 1 1 d . . .
H15 H 1.0749 0.9806 -0.4542 0.072 Uiso 1 1 calc R . .
C16 C 1.1773(9) 1.0690(6) -0.4562(5) 0.054(2) Uani 1 1 d . . .
H16 H 1.2330 1.0734 -0.5039 0.065 Uiso 1 1 calc R . .
C17 C 1.1897(7) 1.1164(5) -0.4143(5) 0.043(2) Uani 1 1 d . . .
C18 C 1.2885(7) 1.1749(5) -0.4396(5) 0.042(2) Uani 1 1 d . . .
C19 C 1.3692(9) 1.2011(7) -0.5117(5) 0.060(3) Uani 1 1 d . . .
H19 H 1.3653 1.1809 -0.5504 0.072 Uiso 1 1 calc R . .
C20 C 1.4599(8) 1.2591(7) -0.5292(6) 0.059(3) Uani 1 1 d . . .
H20 H 1.5171 1.2776 -0.5792 0.071 Uiso 1 1 calc R . .
C21 C 1.4620(8) 1.2867(6) -0.4732(6) 0.059(3) Uani 1 1 d . . .
H21 H 1.5215 1.3251 -0.4832 0.071 Uiso 1 1 calc R . .
C22 C 1.3773(7) 1.2593(6) -0.4005(5) 0.050(2) Uani 1 1 d . . .
H22 H 1.3797 1.2797 -0.3616 0.060 Uiso 1 1 calc R . .
C23 C 1.2285(7) 1.2935(5) -0.2195(5) 0.0357(19) Uani 1 1 d . . .
H23 H 1.1870 1.3326 -0.2467 0.043 Uiso 1 1 calc R . .
C24 C 1.2838(7) 1.3203(5) -0.1816(5) 0.043(2) Uani 1 1 d . . .
H24 H 1.2809 1.3768 -0.1830 0.051 Uiso 1 1 calc R . .
C25 C 1.3434(7) 1.2641(5) -0.1418(5) 0.039(2) Uani 1 1 d . . .
C26 C 1.3432(7) 1.1808(5) -0.1380(5) 0.0355(19) Uani 1 1 d . . .
H26 H 1.3815 1.1405 -0.1086 0.043 Uiso 1 1 calc R . .
C27 C 1.2864(6) 1.1570(4) -0.1774(4) 0.0271(16) Uani 1 1 d . . .
C28 C 1.2870(6) 1.0710(5) -0.1794(4) 0.0289(17) Uani 1 1 d . . .
C29 C 1.3375(6) 1.0058(5) -0.1377(4) 0.0292(17) Uani 1 1 d . . .
H29 H 1.3739 1.0149 -0.1057 0.035 Uiso 1 1 calc R . .
C30 C 1.3339(6) 0.9261(4) -0.1432(4) 0.0308(18) Uani 1 1 d . . .
C31 C 1.2803(7) 0.9151(5) -0.1905(5) 0.039(2) Uani 1 1 d . . .
H31 H 1.2754 0.8613 -0.1944 0.047 Uiso 1 1 calc R . .
C32 C 1.2345(7) 0.9827(5) -0.2315(4) 0.0341(18) Uani 1 1 d . . .
H32 H 1.2014 0.9757 -0.2662 0.041 Uiso 1 1 calc R . .
C33 C 1.4145(9) 1.2916(6) -0.1044(6) 0.057(3) Uani 1 1 d . . .
C34 C 1.3839(7) 0.8517(5) -0.0965(5) 0.038(2) Uani 1 1 d . . .
C35 C 0.7240(7) 0.2439(5) 0.3327(5) 0.0374(19) Uani 1 1 d . . .
C36 C 0.7049(7) 0.1661(5) 0.3987(5) 0.047(2) Uani 1 1 d . . .
H36 H 0.7471 0.1558 0.4326 0.056 Uiso 1 1 calc R . .
C37 C 0.6231(8) 0.1022(6) 0.4156(6) 0.057(3) Uani 1 1 d . . .
H37 H 0.6131 0.0482 0.4593 0.068 Uiso 1 1 calc R . .
C38 C 0.5576(8) 0.1178(6) 0.3690(5) 0.052(2) Uani 1 1 d . . .
H38 H 0.5000 0.0760 0.3825 0.063 Uiso 1 1 calc R . .
C39 C 0.5763(7) 0.1938(5) 0.3034(5) 0.048(2) Uani 1 1 d . . .
H39 H 0.5330 0.2040 0.2703 0.058 Uiso 1 1 calc R . .
C40 C 0.6581(6) 0.2556(5) 0.2855(5) 0.0367(19) Uani 1 1 d . . .
C41 C 0.6854(6) 0.3374(5) 0.2145(4) 0.0321(18) Uani 1 1 d . . .
C42 C 0.6262(7) 0.3670(5) 0.1639(5) 0.044(2) Uani 1 1 d . . .
H42 H 0.5636 0.3327 0.1727 0.052 Uiso 1 1 calc R . .
C43 C 0.6573(7) 0.4467(6) 0.1003(5) 0.042(2) Uani 1 1 d . . .
H43 H 0.6170 0.4677 0.0650 0.051 Uiso 1 1 calc R . .
C44 C 0.7491(8) 0.4948(5) 0.0896(5) 0.046(2) Uani 1 1 d . . .
H44 H 0.7720 0.5501 0.0471 0.056 Uiso 1 1 calc R . .
C45 C 0.8062(7) 0.4620(5) 0.1405(5) 0.038(2) Uani 1 1 d . . .
H45 H 0.8704 0.4947 0.1314 0.046 Uiso 1 1 calc R . .
C46 C 0.7504(7) 0.4024(5) 0.3519(4) 0.0353(19) Uani 1 1 d . . .
C47 C 0.6745(7) 0.4577(5) 0.3334(5) 0.041(2) Uani 1 1 d . . .
H47 H 0.6569 0.4666 0.2871 0.049 Uiso 1 1 calc R . .
C48 C 0.6233(8) 0.5008(5) 0.3816(5) 0.052(2) Uani 1 1 d . . .
H48 H 0.5713 0.5385 0.3677 0.062 Uiso 1 1 calc R . .
C49 C 0.6471(9) 0.4892(6) 0.4481(6) 0.062(3) Uani 1 1 d . . .
H49 H 0.6135 0.5204 0.4795 0.075 Uiso 1 1 calc R . .
C50 C 0.7181(9) 0.4338(6) 0.4701(5) 0.054(3) Uani 1 1 d . . .
H50 H 0.7317 0.4246 0.5180 0.065 Uiso 1 1 calc R . .
C51 C 0.7717(7) 0.3899(5) 0.4236(5) 0.042(2) Uani 1 1 d . . .
C52 C 0.8495(8) 0.3299(6) 0.4420(5) 0.049(2) Uani 1 1 d . . .
C53 C 0.8819(10) 0.3064(7) 0.5089(6) 0.073(3) Uani 1 1 d . . .
H53 H 0.8514 0.3306 0.5469 0.087 Uiso 1 1 calc R . .
C54 C 0.9563(12) 0.2497(8) 0.5206(8) 0.089(4) Uani 1 1 d . . .
H54 H 0.9757 0.2329 0.5674 0.106 Uiso 1 1 calc R . .
C55 C 1.0032(11) 0.2168(7) 0.4646(8) 0.088(4) Uani 1 1 d . . .
H55 H 1.0567 0.1782 0.4715 0.105 Uiso 1 1 calc R . .
C56 C 0.9716(8) 0.2403(6) 0.3973(6) 0.060(3) Uani 1 1 d . . .
H56 H 1.0035 0.2170 0.3588 0.072 Uiso 1 1 calc R . .
C57 C 0.9917(7) 0.5117(5) 0.2303(5) 0.038(2) Uani 1 1 d . . .
H57 H 0.9308 0.5288 0.2619 0.046 Uiso 1 1 calc R . .
C58 C 1.0851(7) 0.5668(5) 0.1886(5) 0.042(2) Uani 1 1 d . . .
H58 H 1.0878 0.6216 0.1908 0.051 Uiso 1 1 calc R . .
C59 C 1.1745(7) 0.5435(5) 0.1438(5) 0.0362(19) Uani 1 1 d . . .
C60 C 1.1680(7) 0.4643(5) 0.1399(5) 0.0370(19) Uani 1 1 d . . .
H60 H 1.2291 0.4468 0.1088 0.044 Uiso 1 1 calc R . .
C61 C 1.0713(6) 0.4106(5) 0.1819(4) 0.0323(18) Uani 1 1 d . . .
C62 C 1.0608(7) 0.3233(5) 0.1814(4) 0.0328(18) Uani 1 1 d . . .
C63 C 1.1449(7) 0.2891(5) 0.1425(5) 0.041(2) Uani 1 1 d . . .
H63 H 1.2140 0.3217 0.1131 0.049 Uiso 1 1 calc R . .
C64 C 1.1293(7) 0.2081(5) 0.1460(4) 0.0365(19) Uani 1 1 d . . .
C65 C 1.0248(7) 0.1632(5) 0.1885(5) 0.042(2) Uani 1 1 d . . .
H65 H 1.0102 0.1077 0.1903 0.050 Uiso 1 1 calc R . .
C66 C 0.9443(7) 0.2000(5) 0.2270(5) 0.040(2) Uani 1 1 d . . .
H66 H 0.8746 0.1685 0.2568 0.048 Uiso 1 1 calc R . .
C67 C 1.2825(7) 0.6015(5) 0.0989(5) 0.037(2) Uani 1 1 d . . .
C68 C 1.2244(8) 0.1682(6) 0.1092(6) 0.052(3) Uani 1 1 d . . .
O10 O 0.7030(9) 0.4788(7) -0.3669(7) 0.128(4) Uani 1 1 d . . .
C69 C 0.6917(11) 0.5338(11) -0.3352(8) 0.096(5) Uani 1 1 d . . .
C70 C 0.7804(11) 0.6024(9) -0.3596(9) 0.113(5) Uani 1 1 d . . .
H70A H 0.8371 0.5769 -0.3375 0.169 Uiso 1 1 calc R . .
H70B H 0.7510 0.6459 -0.3393 0.169 Uiso 1 1 calc R . .
H70C H 0.8115 0.6293 -0.4180 0.169 Uiso 1 1 calc R . .
C71 C 0.5901(12) 0.5347(11) -0.2761(9) 0.124(6) Uani 1 1 d . . .
H71A H 0.5325 0.5451 -0.2998 0.186 Uiso 1 1 calc R . .
H71B H 0.5976 0.5805 -0.2586 0.186 Uiso 1 1 calc R . .
H71C H 0.5715 0.4790 -0.2302 0.186 Uiso 1 1 calc R . .
O11 O 0.9391(8) 0.6504(6) 0.0569(8) 0.151(5) Uani 1 1 d . . .
C72 C 1.0137(10) 0.7034(7) 0.0143(6) 0.070(3) Uani 1 1 d . . .
C73 C 1.0064(14) 0.7928(8) 0.0140(8) 0.122(6) Uani 1 1 d . . .
H73A H 0.9300 0.8027 0.0319 0.184 Uiso 1 1 calc R . .
H73B H 1.0431 0.8357 -0.0402 0.184 Uiso 1 1 calc R . .
H73C H 1.0414 0.7980 0.0502 0.184 Uiso 1 1 calc R . .
C74 C 1.1153(10) 0.6879(9) -0.0354(6) 0.095(4) Uani 1 1 d . . .
H74A H 1.1086 0.6295 -0.0331 0.143 Uiso 1 1 calc R . .
H74B H 1.1738 0.6940 -0.0159 0.143 Uiso 1 1 calc R . .
H74C H 1.1320 0.7297 -0.0907 0.143 Uiso 1 1 calc R . .
O12 O 0.5722(13) 1.1503(10) -0.2808(8) 0.179(5) Uani 1 1 d DU . .
C75 C 0.6247(17) 1.1073(16) -0.3136(14) 0.195(7) Uani 1 1 d DU . .
C76 C 0.5908(19) 1.0828(15) -0.3697(12) 0.204(10) Uani 1 1 d DU . .
H76A H 0.6134 1.1306 -0.4224 0.306 Uiso 1 1 calc R . .
H76B H 0.5117 1.0698 -0.3497 0.306 Uiso 1 1 calc R . .
H76C H 0.6249 1.0319 -0.3738 0.306 Uiso 1 1 calc R . .
C77 C 0.7261(16) 1.0761(15) -0.2992(13) 0.195(7) Uani 1 1 d DU . .
H77A H 0.7150 1.0549 -0.2420 0.293 Uiso 1 1 calc R . .
H77B H 0.7848 1.1236 -0.3289 0.293 Uiso 1 1 calc R . .
H77C H 0.7456 1.0295 -0.3173 0.293 Uiso 1 1 calc R . .
N9 N 0.6585(8) 0.7160(6) -0.2314(5) 0.089(3) Uani 1 1 d DU . .
C78 C 0.7059(7) 0.7872(6) -0.2777(5) 0.059(3) Uani 1 1 d DU . .
C79 C 0.7618(10) 0.8697(6) -0.3352(6) 0.089(3) Uani 1 1 d DU . .
H79A H 0.8126 0.8633 -0.3822 0.133 Uiso 1 1 calc R . .
H79B H 0.8018 0.8936 -0.3115 0.133 Uiso 1 1 calc R . .
H79C H 0.7090 0.9086 -0.3512 0.133 Uiso 1 1 calc R . .
O13 O 1.3830(5) 0.0433(4) 0.0482(4) 0.072(2) Uani 1 1 d . . .
H13A H 1.4462 0.0629 0.0412 0.108 Uiso 1 1 d R . .
H13B H 1.3367 0.0463 0.0895 0.108 Uiso 1 1 d R . .
O14 O 1.5919(6) 1.1236(4) -0.1346(5) 0.095(3) Uani 1 1 d D . .
H14A H 1.5369 1.1255 -0.0978 0.142 Uiso 1 1 d RD . .
H14B H 1.5829 1.0745 -0.1354 0.142 Uiso 1 1 d RD . .
O15 O 0.5437(11) 1.3275(9) -0.3250(7) 0.191(6) Uani 1 1 d . . .
H15A H 0.5694 1.2808 -0.3041 0.287 Uiso 1 1 d R . .
H15B H 0.5649 1.3623 -0.3090 0.287 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O3 2.430(5) 2_875 ?
Pb1 O6 2.535(5) . ?
Pb1 O2 2.623(6) . ?
Pb1 O1 2.626(5) . ?
Pb1 O5 2.643(6) . ?
Pb1 O7 2.71(2) 2_865 ?
Pb1 O9 2.796(6) . ?
Ir1 C12 2.013(8) . ?
Ir1 C1 2.017(8) . ?
Ir1 N1 2.047(6) . ?
Ir1 N2 2.048(6) . ?
Ir1 N4 2.134(6) . ?
Ir1 N3 2.139(6) . ?
Ir2 C35 2.019(8) . ?
Ir2 C46 2.030(8) . ?
Ir2 N5 2.037(6) . ?
Ir2 N6 2.050(7) . ?
Ir2 N7 2.129(6) . ?
Ir2 N8 2.136(6) . ?
O1 C34 1.264(9) . ?
O2 C34 1.234(9) . ?
O3 C33 1.278(11) . ?
O3 Pb1 2.430(5) 2_875 ?
O4 C33 1.230(11) . ?
O5 C67 1.231(9) . ?
O6 C67 1.268(10) . ?
O7 C68 1.33(2) . ?
O7 Pb1 2.71(2) 2_865 ?
O7' C68 1.188(18) . ?
O8 C68 1.266(10) . ?
N1 C11 1.347(10) . ?
N1 C7 1.381(10) . ?
N2 C22 1.341(11) . ?
N2 C18 1.370(10) . ?
N3 C28 1.351(9) . ?
N3 C32 1.360(9) . ?
N4 C23 1.359(9) . ?
N4 C27 1.360(9) . ?
N5 C45 1.339(9) . ?
N5 C41 1.362(9) . ?
N6 C56 1.354(12) . ?
N6 C52 1.382(12) . ?
N7 C57 1.358(9) . ?
N7 C61 1.362(10) . ?
N8 C66 1.344(9) . ?
N8 C62 1.360(10) . ?
C1 C2 1.393(11) . ?
C1 C6 1.431(11) . ?
C2 C3 1.385(12) . ?
C3 C4 1.379(13) . ?
C4 C5 1.409(12) . ?
C5 C6 1.383(11) . ?
C6 C7 1.482(11) . ?
C7 C8 1.408(12) . ?
C8 C9 1.343(12) . ?
C9 C10 1.363(13) . ?
C10 C11 1.391(12) . ?
C12 C13 1.372(11) . ?
C12 C17 1.425(12) . ?
C13 C14 1.400(12) . ?
C14 C15 1.365(14) . ?
C15 C16 1.379(13) . ?
C16 C17 1.389(12) . ?
C17 C18 1.480(12) . ?
C18 C19 1.361(12) . ?
C19 C20 1.431(14) . ?
C20 C21 1.344(13) . ?
C21 C22 1.392(12) . ?
C23 C24 1.372(11) . ?
C24 C25 1.371(11) . ?
C25 C26 1.386(11) . ?
C25 C33 1.527(12) . ?
C26 C27 1.384(10) . ?
C27 C28 1.474(10) . ?
C28 C29 1.385(10) . ?
C29 C30 1.400(10) . ?
C30 C31 1.385(10) . ?
C30 C34 1.510(11) . ?
C31 C32 1.364(11) . ?
C35 C36 1.391(11) . ?
C35 C40 1.404(11) . ?
C36 C37 1.413(12) . ?
C37 C38 1.384(13) . ?
C38 C39 1.369(12) . ?
C39 C40 1.383(11) . ?
C40 C41 1.473(11) . ?
C41 C42 1.375(11) . ?
C42 C43 1.386(11) . ?
C43 C44 1.385(12) . ?
C44 C45 1.363(11) . ?
C46 C47 1.382(11) . ?
C46 C51 1.435(11) . ?
C47 C48 1.395(12) . ?
C48 C49 1.358(13) . ?
C49 C50 1.350(14) . ?
C50 C51 1.392(13) . ?
C51 C52 1.445(13) . ?
C52 C53 1.397(13) . ?
C53 C54 1.358(17) . ?
C54 C55 1.372(19) . ?
C55 C56 1.396(14) . ?
C57 C58 1.367(11) . ?
C58 C59 1.365(11) . ?
C59 C60 1.382(10) . ?
C59 C67 1.532(11) . ?
C60 C61 1.388(11) . ?
C61 C62 1.495(10) . ?
C62 C63 1.372(11) . ?
C63 C64 1.369(10) . ?
C64 C65 1.407(11) . ?
C64 C68 1.506(12) . ?
C65 C66 1.370(11) . ?
O10 C69 1.282(16) . ?
C69 C71 1.451(17) . ?
C69 C70 1.493(19) . ?
O11 C72 1.183(12) . ?
C72 C74 1.455(16) . ?
C72 C73 1.516(17) . ?
O12 C75 1.205(10) . ?
C75 C77 1.483(10) . ?
C75 C76 1.488(10) . ?
N9 C78 1.221(7) . ?
C78 C79 1.434(8) . ?

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
O3 Pb1 O6 106.8(2) 2_875 . ?
O3 Pb1 O2 123.49(18) 2_875 . ?
O6 Pb1 O2 97.0(2) . . ?
O3 Pb1 O1 75.60(17) 2_875 . ?
O6 Pb1 O1 127.7(2) . . ?
O2 Pb1 O1 50.00(17) . . ?
O3 Pb1 O5 80.7(2) 2_875 . ?
O6 Pb1 O5 50.45(19) . . ?
O2 Pb1 O5 76.5(2) . . ?
O1 Pb1 O5 79.97(17) . . ?
O3 Pb1 O7 81.9(4) 2_875 2_865 ?
O6 Pb1 O7 155.7(4) . 2_865 ?
O2 Pb1 O7 96.8(4) . 2_865 ?
O1 Pb1 O7 76.2(4) . 2_865 ?
O5 Pb1 O7 153.3(4) . 2_865 ?
O3 Pb1 O9 135.6(2) 2_875 . ?
O6 Pb1 O9 75.5(2) . . ?
O2 Pb1 O9 99.5(2) . . ?
O1 Pb1 O9 138.92(19) . . ?
O5 Pb1 O9 123.91(17) . . ?
O7 Pb1 O9 82.5(4) 2_865 . ?
C12 Ir1 C1 90.3(3) . . ?
C12 Ir1 N1 93.5(3) . . ?
C1 Ir1 N1 81.4(3) . . ?
C12 Ir1 N2 81.6(3) . . ?
C1 Ir1 N2 93.4(3) . . ?
N1 Ir1 N2 172.8(2) . . ?
C12 Ir1 N4 170.3(3) . . ?
C1 Ir1 N4 98.9(3) . . ?
N1 Ir1 N4 91.1(2) . . ?
N2 Ir1 N4 94.5(2) . . ?
C12 Ir1 N3 94.4(3) . . ?
C1 Ir1 N3 174.6(3) . . ?
N1 Ir1 N3 95.5(2) . . ?
N2 Ir1 N3 90.1(2) . . ?
N4 Ir1 N3 76.7(2) . . ?
C35 Ir2 C46 91.4(3) . . ?
C35 Ir2 N5 80.4(3) . . ?
C46 Ir2 N5 91.5(3) . . ?
C35 Ir2 N6 96.8(3) . . ?
C46 Ir2 N6 81.1(3) . . ?
N5 Ir2 N6 172.0(3) . . ?
C35 Ir2 N7 170.9(3) . . ?
C46 Ir2 N7 96.9(3) . . ?
N5 Ir2 N7 95.9(2) . . ?
N6 Ir2 N7 88.0(2) . . ?
C35 Ir2 N8 94.3(3) . . ?
C46 Ir2 N8 173.4(3) . . ?
N5 Ir2 N8 92.6(2) . . ?
N6 Ir2 N8 95.0(3) . . ?
N7 Ir2 N8 77.6(2) . . ?
C34 O1 Pb1 91.9(4) . . ?
C34 O2 Pb1 92.8(5) . . ?
C33 O3 Pb1 98.0(5) . 2_875 ?
C67 O5 Pb1 90.4(5) . . ?
C67 O6 Pb1 94.5(5) . . ?
C68 O7 Pb1 146.3(14) . 2_865 ?
C11 N1 C7 118.2(7) . . ?
C11 N1 Ir1 125.9(6) . . ?
C7 N1 Ir1 115.9(5) . . ?
C22 N2 C18 119.5(7) . . ?
C22 N2 Ir1 125.1(6) . . ?
C18 N2 Ir1 115.2(5) . . ?
C28 N3 C32 118.1(6) . . ?
C28 N3 Ir1 116.3(5) . . ?
C32 N3 Ir1 125.5(5) . . ?
C23 N4 C27 118.0(6) . . ?
C23 N4 Ir1 126.4(5) . . ?
C27 N4 Ir1 115.6(4) . . ?
C45 N5 C41 118.8(7) . . ?
C45 N5 Ir2 125.0(5) . . ?
C41 N5 Ir2 116.0(5) . . ?
C56 N6 C52 119.9(8) . . ?
C56 N6 Ir2 125.4(7) . . ?
C52 N6 Ir2 114.7(6) . . ?
C57 N7 C61 117.8(6) . . ?
C57 N7 Ir2 127.3(5) . . ?
C61 N7 Ir2 114.9(5) . . ?
C66 N8 C62 118.0(7) . . ?
C66 N8 Ir2 125.6(5) . . ?
C62 N8 Ir2 116.2(5) . . ?
C2 C1 C6 116.7(8) . . ?
C2 C1 Ir1 129.9(7) . . ?
C6 C1 Ir1 113.4(5) . . ?
C3 C2 C1 122.0(9) . . ?
C4 C3 C2 120.2(8) . . ?
C3 C4 C5 120.4(9) . . ?
C6 C5 C4 118.7(9) . . ?
C5 C6 C1 122.0(8) . . ?
C5 C6 C7 122.2(8) . . ?
C1 C6 C7 115.8(7) . . ?
N1 C7 C8 119.6(7) . . ?
N1 C7 C6 113.2(7) . . ?
C8 C7 C6 127.2(8) . . ?
C9 C8 C7 120.2(9) . . ?
C8 C9 C10 121.1(9) . . ?
C9 C10 C11 118.1(8) . . ?
N1 C11 C10 122.8(8) . . ?
C13 C12 C17 116.7(8) . . ?
C13 C12 Ir1 129.8(7) . . ?
C17 C12 Ir1 113.3(6) . . ?
C12 C13 C14 122.2(9) . . ?
C15 C14 C13 119.2(9) . . ?
C14 C15 C16 121.4(9) . . ?
C15 C16 C17 118.8(9) . . ?
C16 C17 C12 121.5(8) . . ?
C16 C17 C18 123.1(8) . . ?
C12 C17 C18 115.4(7) . . ?
C19 C18 N2 120.5(8) . . ?
C19 C18 C17 125.5(8) . . ?
N2 C18 C17 114.0(7) . . ?
C18 C19 C20 119.9(9) . . ?
C21 C20 C19 118.2(9) . . ?
C20 C21 C22 120.2(9) . . ?
N2 C22 C21 121.7(9) . . ?
N4 C23 C24 122.7(7) . . ?
C25 C24 C23 119.0(7) . . ?
C24 C25 C26 119.6(7) . . ?
C24 C25 C33 121.8(7) . . ?
C26 C25 C33 118.5(8) . . ?
C27 C26 C25 119.2(8) . . ?
N4 C27 C26 121.4(6) . . ?
N4 C27 C28 116.2(6) . . ?
C26 C27 C28 122.3(7) . . ?
N3 C28 C29 121.8(7) . . ?
N3 C28 C27 115.2(6) . . ?
C29 C28 C27 123.0(7) . . ?
C28 C29 C30 119.1(7) . . ?
C31 C30 C29 118.9(7) . . ?
C31 C30 C34 119.8(7) . . ?
C29 C30 C34 121.3(7) . . ?
C32 C31 C30 118.9(7) . . ?
N3 C32 C31 123.1(7) . . ?
O4 C33 O3 125.5(9) . . ?
O4 C33 C25 117.1(9) . . ?
O3 C33 C25 117.4(7) . . ?
O2 C34 O1 125.3(8) . . ?
O2 C34 C30 116.9(7) . . ?
O1 C34 C30 117.8(6) . . ?
C36 C35 C40 117.1(7) . . ?
C36 C35 Ir2 127.9(7) . . ?
C40 C35 Ir2 114.8(5) . . ?
C35 C36 C37 120.4(9) . . ?
C38 C37 C36 120.5(8) . . ?
C39 C38 C37 119.6(8) . . ?
C38 C39 C40 120.0(9) . . ?
C39 C40 C35 122.4(8) . . ?
C39 C40 C41 123.1(8) . . ?
C35 C40 C41 114.5(7) . . ?
N5 C41 C42 120.6(7) . . ?
N5 C41 C40 114.2(7) . . ?
C42 C41 C40 125.2(7) . . ?
C41 C42 C43 120.4(8) . . ?
C44 C43 C42 118.1(8) . . ?
C45 C44 C43 119.4(8) . . ?
N5 C45 C44 122.7(8) . . ?
C47 C46 C51 116.8(8) . . ?
C47 C46 Ir2 129.7(6) . . ?
C51 C46 Ir2 113.3(6) . . ?
C46 C47 C48 121.3(9) . . ?
C49 C48 C47 120.5(10) . . ?
C50 C49 C48 120.5(9) . . ?
C49 C50 C51 120.9(9) . . ?
C50 C51 C46 119.9(9) . . ?
C50 C51 C52 124.8(8) . . ?
C46 C51 C52 115.2(8) . . ?
N6 C52 C53 118.8(10) . . ?
N6 C52 C51 115.5(7) . . ?
C53 C52 C51 125.7(10) . . ?
C54 C53 C52 121.3(12) . . ?
C53 C54 C55 119.5(11) . . ?
C54 C55 C56 119.5(12) . . ?
N6 C56 C55 120.9(11) . . ?
N7 C57 C58 122.1(8) . . ?
C59 C58 C57 120.4(7) . . ?
C58 C59 C60 118.8(7) . . ?
C58 C59 C67 122.3(7) . . ?
C60 C59 C67 118.9(8) . . ?
C59 C60 C61 119.2(8) . . ?
N7 C61 C60 121.7(7) . . ?
N7 C61 C62 116.9(6) . . ?
C60 C61 C62 121.4(7) . . ?
N8 C62 C63 122.1(7) . . ?
N8 C62 C61 114.3(7) . . ?
C63 C62 C61 123.6(7) . . ?
C64 C63 C62 120.1(8) . . ?
C63 C64 C65 117.9(8) . . ?
C63 C64 C68 119.6(7) . . ?
C65 C64 C68 122.4(7) . . ?
C66 C65 C64 119.4(7) . . ?
N8 C66 C65 122.4(7) . . ?
O5 C67 O6 124.2(8) . . ?
O5 C67 C59 119.9(8) . . ?
O6 C67 C59 115.8(7) . . ?
O7' C68 O8 122.3(11) . . ?
O7' C68 O7 42.2(10) . . ?
O8 C68 O7 120.2(12) . . ?
O7' C68 C64 116.1(10) . . ?
O8 C68 C64 116.9(8) . . ?
O7 C68 C64 118.3(11) . . ?
O10 C69 C71 121.5(16) . . ?
O10 C69 C70 121.8(12) . . ?
C71 C69 C70 116.6(14) . . ?
O11 C72 C74 124.5(12) . . ?
O11 C72 C73 118.5(13) . . ?
C74 C72 C73 116.9(11) . . ?
O12 C75 C77 121.2(19) . . ?
O12 C75 C76 122(2) . . ?
C77 C75 C76 117.1(18) . . ?
N9 C78 C79 177.2(10) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         3.410
_refine_diff_density_min         -2.855
_refine_diff_density_rms         0.189
####################################################################### 
# 
# 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_ic15691
_database_code_depnum_ccdc_archive 'CCDC 925665'
_audit_update_record             
;
2013-02-20 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
#TrackingRef '3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C142 H122 I4 Ir4 N18 O28 Pb4'
_chemical_formula_weight         4633.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.7126(2)
_cell_length_b                   18.2978(4)
_cell_length_c                   22.6191(5)
_cell_angle_alpha                87.0367(9)
_cell_angle_beta                 83.5709(9)
_cell_angle_gamma                79.0030(10)
_cell_volume                     3515.79(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    38459
_cell_measurement_theta_min      1.13
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2172
_exptl_absorpt_coefficient_mu    9.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38459
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12290
_reflns_number_gt                8629
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0421P)²+36.2520P] 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         12290
_refine_ls_number_parameters     913
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_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
Pb1 Pb 0.01086(5) 0.49459(2) 0.097522(19) 0.02121(12) Uani 1 1 d . . .
Pb2 Pb 0.32024(6) 0.29403(3) 0.11629(2) 0.03549(14) Uani 1 1 d . . .
Ir1 Ir -0.89911(5) 0.85324(2) 0.174487(19) 0.01996(12) Uani 1 1 d . . .
Ir2 Ir -0.33881(5) 0.25841(2) 0.441755(19) 0.02106(12) Uani 1 1 d . . .
I1 I 0.40233(11) 0.21445(5) 0.23479(4) 0.0402(2) Uani 1 1 d . A .
I2 I 0.51156(11) 0.18543(5) 0.02602(4) 0.0400(2) Uani 1 1 d . A .
O1 O -0.1577(10) 0.6099(4) 0.1639(4) 0.034(2) Uani 1 1 d . A .
O2 O -0.2431(10) 0.5747(4) 0.0832(3) 0.033(2) Uani 1 1 d . A .
O3 O -0.0949(10) 0.4343(5) 0.0201(4) 0.040(2) Uani 1 1 d . A .
O4 O 0.138(2) 0.3639(13) 0.0393(11) 0.028(5) Uani 0.609(13) 1 d P A 1
O4' O 0.075(4) 0.354(2) 0.0540(18) 0.028(5) Uani 0.391(13) 1 d P A 2
O5 O -0.1756(10) 0.4354(5) 0.1616(4) 0.042(2) Uani 1 1 d . A .
O6 O 0.0652(12) 0.3815(5) 0.1783(4) 0.053(3) Uani 1 1 d . A .
O7 O -1.0553(11) 0.4691(5) 0.3557(4) 0.044(2) Uani 1 1 d . A .
O8 O -0.917(2) 0.4783(10) 0.2716(9) 0.029(4) Uani 0.609(13) 1 d P A 1
O8' O -0.865(3) 0.4992(17) 0.2815(15) 0.029(4) Uani 0.391(13) 1 d P A 2
O9 O 0.1195(11) 0.2209(5) 0.1191(5) 0.050(3) Uani 1 1 d . A .
N1 N -0.9283(11) 0.7782(5) 0.2434(4) 0.027(2) Uani 1 1 d . . .
N2 N -0.8753(12) 0.9373(5) 0.1131(4) 0.030(2) Uani 1 1 d . . .
N3 N -0.6750(11) 0.7828(5) 0.1558(4) 0.024(2) Uani 1 1 d . . .
N4 N -0.9378(11) 0.7838(5) 0.1074(4) 0.020(2) Uani 1 1 d . . .
N5 N -0.3207(12) 0.1560(5) 0.4066(4) 0.030(2) Uani 1 1 d . . .
N6 N -0.3453(12) 0.3552(5) 0.4850(4) 0.029(2) Uani 1 1 d . . .
N7 N -0.2474(11) 0.2961(5) 0.3568(4) 0.022(2) Uani 1 1 d . . .
N8 N -0.5442(11) 0.3148(5) 0.4031(4) 0.025(2) Uani 1 1 d . . .
N9 N -0.0853(12) 0.1858(6) 0.1754(5) 0.039(3) Uani 1 1 d . A .
C1 C -0.8474(13) 0.9097(6) 0.2413(5) 0.023(3) Uani 1 1 d . . .
C2 C -0.8180(14) 0.9821(7) 0.2401(6) 0.035(3) Uani 1 1 d . . .
H2 H -0.8285 1.0112 0.2053 0.042 Uiso 1 1 calc R . .
C3 C -0.7732(15) 1.0120(8) 0.2895(7) 0.044(4) Uani 1 1 d . . .
H3 H -0.7523 1.0601 0.2877 0.053 Uiso 1 1 calc R . .
C4 C -0.7604(15) 0.9684(9) 0.3416(7) 0.048(4) Uani 1 1 d . . .
H4 H -0.7317 0.9880 0.3750 0.058 Uiso 1 1 calc R . .
C5 C -0.7886(14) 0.8986(8) 0.3447(6) 0.038(3) Uani 1 1 d . . .
H5 H -0.7765 0.8700 0.3796 0.045 Uiso 1 1 calc R . .
C6 C -0.8362(13) 0.8689(6) 0.2955(5) 0.027(3) Uani 1 1 d . . .
C7 C -0.8756(15) 0.7945(7) 0.2957(5) 0.033(3) Uani 1 1 d . . .
C8 C -0.8742(18) 0.7448(8) 0.3439(6) 0.052(4) Uani 1 1 d . . .
H8 H -0.8400 0.7558 0.3794 0.062 Uiso 1 1 calc R . .
C9 C -0.925(2) 0.6781(8) 0.3383(7) 0.061(5) Uani 1 1 d . . .
H9 H -0.9234 0.6438 0.3701 0.073 Uiso 1 1 calc R . .
C10 C -0.9775(18) 0.6627(7) 0.2863(6) 0.047(4) Uani 1 1 d . . .
H10 H -1.0134 0.6186 0.2824 0.057 Uiso 1 1 calc R . .
C11 C -0.9757(15) 0.7136(6) 0.2406(5) 0.032(3) Uani 1 1 d . . .
H11 H -1.0096 0.7026 0.2050 0.039 Uiso 1 1 calc R . .
C12 C -1.1157(13) 0.9116(6) 0.1832(5) 0.020(3) Uani 1 1 d . . .
C13 C -1.2464(13) 0.8981(6) 0.2231(5) 0.026(3) Uani 1 1 d . . .
H13 H -1.2317 0.8590 0.2510 0.032 Uiso 1 1 calc R . .
C14 C -1.3941(16) 0.9412(7) 0.2215(7) 0.042(4) Uani 1 1 d . . .
H14 H -1.4766 0.9322 0.2490 0.051 Uiso 1 1 calc R . .
C15 C -1.4192(16) 0.9979(7) 0.1789(7) 0.044(4) Uani 1 1 d . . .
H15 H -1.5201 1.0255 0.1772 0.053 Uiso 1 1 calc R . .
C16 C -1.3020(16) 1.0142(7) 0.1400(6) 0.038(3) Uani 1 1 d . . .
H16 H -1.3214 1.0528 0.1119 0.045 Uiso 1 1 calc R . .
C17 C -1.1481(14) 0.9721(6) 0.1420(5) 0.027(3) Uani 1 1 d . . .
C18 C -1.0137(16) 0.9874(6) 0.1048(5) 0.033(3) Uani 1 1 d . . .
C19 C -1.0005(19) 1.0497(7) 0.0664(6) 0.046(4) Uani 1 1 d . . .
H19 H -1.0904 1.0844 0.0598 0.056 Uiso 1 1 calc R . .
C20 C -0.858(2) 1.0600(8) 0.0386(7) 0.058(5) Uani 1 1 d . . .
H20 H -0.8514 1.1012 0.0132 0.070 Uiso 1 1 calc R . .
C21 C -0.7276(19) 1.0111(8) 0.0480(6) 0.055(4) Uani 1 1 d . . .
H21 H -0.6296 1.0183 0.0305 0.066 Uiso 1 1 calc R . .
C22 C -0.7424(17) 0.9493(7) 0.0845(6) 0.042(4) Uani 1 1 d . . .
H22 H -0.6522 0.9139 0.0890 0.051 Uiso 1 1 calc R . .
C23 C -0.5466(14) 0.7838(7) 0.1835(6) 0.033(3) Uani 1 1 d . . .
H23 H -0.5498 0.8224 0.2091 0.039 Uiso 1 1 calc R . .
C24 C -0.4110(15) 0.7311(6) 0.1765(5) 0.032(3) Uani 1 1 d . . .
H24 H -0.3261 0.7333 0.1975 0.039 Uiso 1 1 calc R . .
C25 C -0.4042(14) 0.6745(6) 0.1371(5) 0.026(3) Uani 1 1 d . A .
C26 C -0.5366(13) 0.6720(6) 0.1091(5) 0.023(3) Uani 1 1 d . . .
H26 H -0.5359 0.6334 0.0839 0.027 Uiso 1 1 calc R . .
C27 C -0.6692(14) 0.7263(6) 0.1184(5) 0.025(3) Uani 1 1 d . . .
C28 C -0.8135(14) 0.7288(6) 0.0901(5) 0.023(3) Uani 1 1 d . . .
C29 C -0.8321(14) 0.6760(6) 0.0491(5) 0.023(3) Uani 1 1 d . . .
H29 H -0.7494 0.6372 0.0384 0.028 Uiso 1 1 calc R . .
C30 C -0.9718(14) 0.6821(6) 0.0251(5) 0.024(3) Uani 1 1 d . . .
C31 C -1.0946(14) 0.7408(6) 0.0414(5) 0.026(3) Uani 1 1 d . . .
H31 H -1.1890 0.7473 0.0245 0.031 Uiso 1 1 calc R . .
C32 C -1.0719(15) 0.7889(6) 0.0832(5) 0.027(3) Uani 1 1 d . . .
H32 H -1.1549 0.8270 0.0951 0.033 Uiso 1 1 calc R . .
C33 C -0.2562(14) 0.6150(6) 0.1277(6) 0.028(3) Uani 1 1 d . . .
C34 C -0.0001(17) 0.3748(7) 0.0176(5) 0.031(3) Uani 1 1 d . . .
C35 C -0.1356(14) 0.2074(6) 0.4704(5) 0.027(3) Uani 1 1 d . . .
C36 C -0.0362(14) 0.2353(7) 0.5041(5) 0.030(3) Uani 1 1 d . . .
H36 H -0.0634 0.2845 0.5156 0.035 Uiso 1 1 calc R . .
C37 C 0.1016(15) 0.1923(8) 0.5211(6) 0.037(3) Uani 1 1 d . . .
H37 H 0.1641 0.2127 0.5440 0.045 Uiso 1 1 calc R . .
C38 C 0.1459(16) 0.1203(8) 0.5043(6) 0.039(3) Uani 1 1 d . . .
H38 H 0.2387 0.0917 0.5157 0.047 Uiso 1 1 calc R . .
C39 C 0.0526(16) 0.0898(7) 0.4704(6) 0.039(3) Uani 1 1 d . . .
H39 H 0.0824 0.0405 0.4591 0.047 Uiso 1 1 calc R . .
C40 C -0.0851(14) 0.1327(7) 0.4532(5) 0.028(3) Uani 1 1 d . . .
C41 C -0.1881(14) 0.1049(6) 0.4158(5) 0.027(3) Uani 1 1 d . . .
C42 C -0.1601(16) 0.0367(7) 0.3899(6) 0.038(3) Uani 1 1 d . . .
H42 H -0.0714 0.0019 0.3976 0.046 Uiso 1 1 calc R . .
C43 C -0.2619(17) 0.0191(7) 0.3525(6) 0.043(4) Uani 1 1 d . . .
H43 H -0.2396 -0.0260 0.3332 0.051 Uiso 1 1 calc R . .
C44 C -0.3952(18) 0.0691(7) 0.3445(6) 0.044(4) Uani 1 1 d . . .
H44 H -0.4677 0.0576 0.3210 0.052 Uiso 1 1 calc R . .
C45 C -0.4231(16) 0.1376(7) 0.3717(5) 0.035(3) Uani 1 1 d . . .
H45 H -0.5145 0.1715 0.3658 0.042 Uiso 1 1 calc R . .
C46 C -0.4441(14) 0.2334(7) 0.5219(5) 0.032(3) Uani 1 1 d . . .
C47 C -0.4873(15) 0.1650(8) 0.5416(6) 0.042(4) Uani 1 1 d U . .
H47 H -0.4639 0.1243 0.5170 0.050 Uiso 1 1 calc R . .
C48 C -0.5688(17) 0.1590(9) 0.6006(7) 0.055(4) Uani 1 1 d U . .
H48 H -0.6016 0.1147 0.6134 0.066 Uiso 1 1 calc R . .
C49 C -0.598(2) 0.2174(10) 0.6374(8) 0.067(5) Uani 1 1 d U . .
H49 H -0.6506 0.2126 0.6750 0.080 Uiso 1 1 calc R . .
C50 C -0.551(2) 0.2821(11) 0.6205(7) 0.071(5) Uani 1 1 d U . .
H50 H -0.5707 0.3214 0.6465 0.086 Uiso 1 1 calc R . .
C51 C -0.4704(17) 0.2901(8) 0.5622(6) 0.043(4) Uani 1 1 d . . .
C52 C -0.4162(17) 0.3569(8) 0.5425(6) 0.045(4) Uani 1 1 d . . .
C53 C -0.418(2) 0.4202(9) 0.5758(7) 0.065(5) Uani 1 1 d U . .
H53 H -0.4689 0.4239 0.6143 0.079 Uiso 1 1 calc R . .
C54 C -0.346(2) 0.4759(10) 0.5511(8) 0.070(5) Uani 1 1 d U . .
H54 H -0.3447 0.5170 0.5735 0.084 Uiso 1 1 calc R . .
C55 C -0.273(2) 0.4724(8) 0.4934(7) 0.061(5) Uani 1 1 d . . .
H55 H -0.2244 0.5106 0.4767 0.073 Uiso 1 1 calc R . .
C56 C -0.2763(15) 0.4118(7) 0.4621(6) 0.034(3) Uani 1 1 d . . .
H56 H -0.2288 0.4091 0.4232 0.040 Uiso 1 1 calc R . .
C57 C -0.0935(14) 0.2824(6) 0.3356(5) 0.026(3) Uani 1 1 d . . .
H57 H -0.0224 0.2520 0.3583 0.031 Uiso 1 1 calc R . .
C58 C -0.0386(15) 0.3110(6) 0.2827(5) 0.029(3) Uani 1 1 d . . .
H58 H 0.0679 0.2999 0.2694 0.035 Uiso 1 1 calc R . .
C59 C -0.1428(14) 0.3570(6) 0.2488(5) 0.021(3) Uani 1 1 d . A .
C60 C -0.3001(14) 0.3702(6) 0.2692(5) 0.024(3) Uani 1 1 d . . .
H60 H -0.3719 0.4003 0.2467 0.029 Uiso 1 1 calc R . .
C61 C -0.3519(14) 0.3392(6) 0.3227(5) 0.021(3) Uani 1 1 d . . .
C62 C -0.5158(14) 0.3506(6) 0.3503(5) 0.023(3) Uani 1 1 d . . .
C63 C -0.6384(14) 0.3963(6) 0.3230(5) 0.026(3) Uani 1 1 d . . .
H63 H -0.6178 0.4195 0.2862 0.031 Uiso 1 1 calc R . .
C64 C -0.7919(14) 0.4067(6) 0.3515(5) 0.026(3) Uani 1 1 d . A .
C65 C -0.8150(16) 0.3658(7) 0.4040(6) 0.039(3) Uani 1 1 d . . .
H65 H -0.9163 0.3684 0.4229 0.047 Uiso 1 1 calc R . .
C66 C -0.6919(14) 0.3216(7) 0.4286(5) 0.031(3) Uani 1 1 d . . .
H66 H -0.7116 0.2955 0.4641 0.038 Uiso 1 1 calc R . .
C67 C -0.0808(16) 0.3933(7) 0.1915(5) 0.029(3) Uani 1 1 d . . .
C68 C -0.9262(16) 0.4582(7) 0.3247(6) 0.034(3) Uani 1 1 d . . .
C69 C 0.0638(18) 0.1872(7) 0.1629(7) 0.044(4) Uani 1 1 d . . .
H69 H 0.1331 0.1612 0.1885 0.053 Uiso 1 1 calc R A .
C70 C -0.1985(17) 0.2247(9) 0.1374(7) 0.058(4) Uani 1 1 d . . .
H70A H -0.2723 0.2616 0.1597 0.087 Uiso 1 1 calc R A .
H70B H -0.2534 0.1899 0.1225 0.087 Uiso 1 1 calc R . .
H70C H -0.1452 0.2485 0.1046 0.087 Uiso 1 1 calc R . .
C71 C -0.1431(18) 0.1458(8) 0.2283(6) 0.050(4) Uani 1 1 d . . .
H71A H -0.0564 0.1235 0.2500 0.075 Uiso 1 1 calc R A .
H71B H -0.1941 0.1076 0.2165 0.075 Uiso 1 1 calc R . .
H71C H -0.2168 0.1800 0.2531 0.075 Uiso 1 1 calc R . .
O10 O -0.5845(16) 0.5826(8) 0.2606(6) 0.106(5) Uani 1 1 d . . .
H10A H -0.4945 0.5896 0.2681 0.158 Uiso 1 1 d R . .
H10B H -0.6523 0.5936 0.2908 0.158 Uiso 1 1 d R . .
O11 O -0.2809(12) 0.5562(6) 0.2865(4) 0.062(3) Uani 1 1 d . . .
H11A H -0.2306 0.5698 0.2548 0.093 Uiso 1 1 d R . .
H11B H -0.2180 0.5323 0.3100 0.093 Uiso 1 1 d R . .
O12 O -0.7210(14) 0.5129(7) 0.1743(5) 0.084(4) Uani 1 1 d . . .
H12A H -0.6546 0.5377 0.1836 0.125 Uiso 1 1 d R . .
H12B H -0.7829 0.5042 0.2045 0.125 Uiso 1 1 d R . .
O13 O 0.5239(15) 0.4066(7) 0.1252(7) 0.108(5) Uani 1 1 d . . .
H13A H 0.6151 0.4131 0.1317 0.162 Uiso 1 1 d R . .
H13B H 0.4609 0.4486 0.1252 0.162 Uiso 1 1 d R . .
O14 O 0.465(2) 0.4459(12) 0.0025(8) 0.081(6) Uani 0.609(13) 1 d P A 1
O14' O 0.347(4) 0.431(2) 0.0328(14) 0.081(6) Uani 0.391(13) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O5 2.427(8) . ?
Pb1 O2 2.454(8) . ?
Pb1 O3 2.465(8) . ?
Pb1 O6 2.696(8) . ?
Pb1 O4' 2.73(4) . ?
Pb1 O1 2.742(8) . ?
Pb1 O4 2.77(2) . ?
Pb2 O9 2.391(9) . ?
Pb2 O4 2.61(3) . ?
Pb2 O4' 2.72(4) . ?
Pb2 O6 2.765(9) . ?
Pb2 I2 3.0479(10) . ?
Pb2 I1 3.0732(10) . ?
Ir1 C12 1.977(11) . ?
Ir1 C1 2.011(11) . ?
Ir1 N2 2.042(9) . ?
Ir1 N1 2.050(9) . ?
Ir1 N4 2.124(9) . ?
Ir1 N3 2.136(9) . ?
Ir2 C35 1.998(12) . ?
Ir2 C46 2.010(12) . ?
Ir2 N5 2.045(10) . ?
Ir2 N6 2.056(9) . ?
Ir2 N7 2.128(9) . ?
Ir2 N8 2.141(9) . ?
O1 C33 1.239(14) . ?
O2 C33 1.261(13) . ?
O3 C34 1.235(14) . ?
O4 C34 1.33(3) . ?
O4' C34 1.11(5) . ?
O5 C67 1.250(14) . ?
O6 C67 1.253(15) . ?
O7 C68 1.244(15) . ?
O8 C68 1.24(2) . ?
O8' C68 1.33(3) . ?
O9 C69 1.241(16) . ?
N1 C11 1.332(15) . ?
N1 C7 1.380(15) . ?
N2 C22 1.313(16) . ?
N2 C18 1.393(16) . ?
N3 C23 1.347(15) . ?
N3 C27 1.358(14) . ?
N4 C32 1.330(14) . ?
N4 C28 1.368(14) . ?
N5 C45 1.353(15) . ?
N5 C41 1.369(15) . ?
N6 C56 1.348(15) . ?
N6 C52 1.375(16) . ?
N7 C57 1.354(14) . ?
N7 C61 1.367(14) . ?
N8 C66 1.336(14) . ?
N8 C62 1.354(14) . ?
N9 C69 1.303(17) . ?
N9 C70 1.442(17) . ?
N9 C71 1.461(17) . ?
C1 C2 1.395(16) . ?
C1 C6 1.406(16) . ?
C2 C3 1.395(18) . ?
C3 C4 1.39(2) . ?
C4 C5 1.342(19) . ?
C5 C6 1.400(17) . ?
C6 C7 1.465(17) . ?
C7 C8 1.384(18) . ?
C8 C9 1.39(2) . ?
C9 C10 1.37(2) . ?
C10 C11 1.355(17) . ?
C12 C17 1.417(16) . ?
C12 C13 1.423(15) . ?
C13 C14 1.379(17) . ?
C14 C15 1.38(2) . ?
C15 C16 1.339(19) . ?
C16 C17 1.417(17) . ?
C17 C18 1.428(17) . ?
C18 C19 1.411(17) . ?
C19 C20 1.37(2) . ?
C20 C21 1.33(2) . ?
C21 C22 1.382(18) . ?
C23 C24 1.375(17) . ?
C24 C25 1.388(15) . ?
C25 C26 1.386(16) . ?
C25 C33 1.524(16) . ?
C26 C27 1.377(16) . ?
C27 C28 1.466(17) . ?
C28 C29 1.415(15) . ?
C29 C30 1.370(16) . ?
C30 C31 1.396(16) . ?
C30 C34 1.527(16) 2_465 ?
C31 C32 1.379(16) . ?
C34 C30 1.527(16) 2_465 ?
C35 C36 1.396(16) . ?
C35 C40 1.415(16) . ?
C36 C37 1.386(17) . ?
C37 C38 1.360(18) . ?
C38 C39 1.386(18) . ?
C39 C40 1.385(17) . ?
C40 C41 1.473(16) . ?
C41 C42 1.374(16) . ?
C42 C43 1.382(18) . ?
C43 C44 1.357(18) . ?
C44 C45 1.391(17) . ?
C46 C51 1.386(18) . ?
C46 C47 1.411(17) . ?
C47 C48 1.450(19) . ?
C48 C49 1.36(2) . ?
C49 C50 1.35(2) . ?
C50 C51 1.44(2) . ?
C51 C52 1.43(2) . ?
C52 C53 1.41(2) . ?
C53 C54 1.36(2) . ?
C54 C55 1.38(2) . ?
C55 C56 1.352(17) . ?
C57 C58 1.356(15) . ?
C58 C59 1.385(16) . ?
C59 C60 1.376(16) . ?
C59 C67 1.517(16) . ?
C60 C61 1.376(15) . ?
C61 C62 1.474(16) . ?
C62 C63 1.405(16) . ?
C63 C64 1.401(16) . ?
C64 C65 1.387(17) . ?
C64 C68 1.518(17) . ?
C65 C66 1.367(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Pb1 O2 76.7(3) . . ?
O5 Pb1 O3 81.6(3) . . ?
O2 Pb1 O3 75.1(3) . . ?
O5 Pb1 O6 50.7(3) . . ?
O2 Pb1 O6 126.8(3) . . ?
O3 Pb1 O6 101.2(3) . . ?
O5 Pb1 O4' 79.1(7) . . ?
O2 Pb1 O4' 119.0(9) . . ?
O3 Pb1 O4' 46.3(10) . . ?
O6 Pb1 O4' 63.9(9) . . ?
O5 Pb1 O1 77.1(3) . . ?
O2 Pb1 O1 50.1(2) . . ?
O3 Pb1 O1 124.3(3) . . ?
O6 Pb1 O1 103.5(3) . . ?
O4' Pb1 O1 155.7(6) . . ?
O5 Pb1 O4 92.5(4) . . ?
O2 Pb1 O4 125.9(5) . . ?
O3 Pb1 O4 50.7(5) . . ?
O6 Pb1 O4 70.6(5) . . ?
O4' Pb1 O4 13.7(6) . . ?
O1 Pb1 O4 169.3(4) . . ?
O9 Pb2 O4 77.1(5) . . ?
O9 Pb2 O4' 65.4(7) . . ?
O4 Pb2 O4' 13.9(7) . . ?
O9 Pb2 O6 77.0(3) . . ?
O4 Pb2 O6 71.9(5) . . ?
O4' Pb2 O6 63.1(8) . . ?
O9 Pb2 I2 86.9(2) . . ?
O4 Pb2 I2 93.9(5) . . ?
O4' Pb2 I2 100.2(8) . . ?
O6 Pb2 I2 160.4(2) . . ?
O9 Pb2 I1 86.4(2) . . ?
O4 Pb2 I1 156.6(4) . . ?
O4' Pb2 I1 143.0(7) . . ?
O6 Pb2 I1 88.41(18) . . ?
I2 Pb2 I1 101.74(3) . . ?
C12 Ir1 C1 89.2(4) . . ?
C12 Ir1 N2 80.0(4) . . ?
C1 Ir1 N2 93.2(4) . . ?
C12 Ir1 N1 97.1(4) . . ?
C1 Ir1 N1 80.7(4) . . ?
N2 Ir1 N1 173.3(4) . . ?
C12 Ir1 N4 95.7(4) . . ?
C1 Ir1 N4 174.0(4) . . ?
N2 Ir1 N4 91.0(4) . . ?
N1 Ir1 N4 95.2(3) . . ?
C12 Ir1 N3 172.3(4) . . ?
C1 Ir1 N3 98.5(4) . . ?
N2 Ir1 N3 99.5(4) . . ?
N1 Ir1 N3 84.2(4) . . ?
N4 Ir1 N3 76.7(3) . . ?
C35 Ir2 C46 87.5(5) . . ?
C35 Ir2 N5 80.4(4) . . ?
C46 Ir2 N5 96.4(5) . . ?
C35 Ir2 N6 94.3(4) . . ?
C46 Ir2 N6 79.7(5) . . ?
N5 Ir2 N6 173.6(4) . . ?
C35 Ir2 N7 98.1(4) . . ?
C46 Ir2 N7 173.5(4) . . ?
N5 Ir2 N7 88.0(4) . . ?
N6 Ir2 N7 96.4(4) . . ?
C35 Ir2 N8 174.6(4) . . ?
C46 Ir2 N8 98.0(4) . . ?
N5 Ir2 N8 98.7(4) . . ?
N6 Ir2 N8 86.9(4) . . ?
N7 Ir2 N8 76.5(4) . . ?
C33 O1 Pb1 86.0(7) . . ?
C33 O2 Pb1 99.0(7) . . ?
C34 O3 Pb1 99.5(8) . . ?
C34 O4 Pb2 148.1(14) . . ?
C34 O4 Pb1 83.7(12) . . ?
Pb2 O4 Pb1 101.0(8) . . ?
C34 O4' Pb2 164(3) . . ?
C34 O4' Pb1 89(2) . . ?
Pb2 O4' Pb1 99.3(13) . . ?
C67 O5 Pb1 98.7(7) . . ?
C67 O6 Pb1 86.0(7) . . ?
C67 O6 Pb2 146.2(9) . . ?
Pb1 O6 Pb2 98.9(3) . . ?
C69 O9 Pb2 127.3(9) . . ?
C11 N1 C7 118.5(10) . . ?
C11 N1 Ir1 126.7(8) . . ?
C7 N1 Ir1 114.4(8) . . ?
C22 N2 C18 119.1(11) . . ?
C22 N2 Ir1 125.7(9) . . ?
C18 N2 Ir1 115.1(8) . . ?
C23 N3 C27 117.7(10) . . ?
C23 N3 Ir1 125.5(8) . . ?
C27 N3 Ir1 116.3(8) . . ?
C32 N4 C28 119.2(10) . . ?
C32 N4 Ir1 125.3(7) . . ?
C28 N4 Ir1 115.4(8) . . ?
C45 N5 C41 118.4(10) . . ?
C45 N5 Ir2 124.9(8) . . ?
C41 N5 Ir2 116.5(8) . . ?
C56 N6 C52 120.4(11) . . ?
C56 N6 Ir2 124.2(8) . . ?
C52 N6 Ir2 115.1(9) . . ?
C57 N7 C61 118.4(9) . . ?
C57 N7 Ir2 124.5(8) . . ?
C61 N7 Ir2 117.1(7) . . ?
C66 N8 C62 119.1(10) . . ?
C66 N8 Ir2 125.6(8) . . ?
C62 N8 Ir2 115.0(8) . . ?
C69 N9 C70 120.5(13) . . ?
C69 N9 C71 121.4(12) . . ?
C70 N9 C71 118.0(11) . . ?
C2 C1 C6 117.0(11) . . ?
C2 C1 Ir1 128.6(10) . . ?
C6 C1 Ir1 114.4(8) . . ?
C1 C2 C3 121.8(13) . . ?
C4 C3 C2 118.6(13) . . ?
C5 C4 C3 121.4(13) . . ?
C4 C5 C6 120.2(13) . . ?
C5 C6 C1 120.9(11) . . ?
C5 C6 C7 123.9(11) . . ?
C1 C6 C7 115.2(10) . . ?
N1 C7 C8 120.3(12) . . ?
N1 C7 C6 114.1(10) . . ?
C8 C7 C6 125.4(12) . . ?
C7 C8 C9 118.6(14) . . ?
C10 C9 C8 120.5(13) . . ?
C11 C10 C9 118.1(13) . . ?
N1 C11 C10 124.0(12) . . ?
C17 C12 C13 115.4(11) . . ?
C17 C12 Ir1 115.9(8) . . ?
C13 C12 Ir1 128.5(8) . . ?
C14 C13 C12 122.0(12) . . ?
C13 C14 C15 119.8(13) . . ?
C16 C15 C14 121.7(13) . . ?
C15 C16 C17 119.6(13) . . ?
C12 C17 C16 121.5(12) . . ?
C12 C17 C18 114.5(11) . . ?
C16 C17 C18 124.0(12) . . ?
N2 C18 C19 117.0(12) . . ?
N2 C18 C17 114.0(10) . . ?
C19 C18 C17 128.6(12) . . ?
C20 C19 C18 121.2(14) . . ?
C21 C20 C19 120.1(14) . . ?
C20 C21 C22 118.2(14) . . ?
N2 C22 C21 124.4(13) . . ?
N3 C23 C24 124.0(11) . . ?
C23 C24 C25 118.1(12) . . ?
C26 C25 C24 118.5(11) . . ?
C26 C25 C33 121.4(10) . . ?
C24 C25 C33 120.0(11) . . ?
C27 C26 C25 120.4(11) . . ?
N3 C27 C26 121.2(11) . . ?
N3 C27 C28 114.5(10) . . ?
C26 C27 C28 124.2(10) . . ?
N4 C28 C29 119.5(11) . . ?
N4 C28 C27 116.5(10) . . ?
C29 C28 C27 123.9(10) . . ?
C30 C29 C28 120.0(11) . . ?
C29 C30 C31 119.4(11) . . ?
C29 C30 C34 122.2(11) . 2_465 ?
C31 C30 C34 118.5(11) . 2_465 ?
C32 C31 C30 118.0(11) . . ?
N4 C32 C31 123.6(11) . . ?
O1 C33 O2 124.9(11) . . ?
O1 C33 C25 117.9(10) . . ?
O2 C33 C25 117.2(11) . . ?
O4' C34 O3 122(2) . . ?
O4' C34 O4 29.5(17) . . ?
O3 C34 O4 123.8(14) . . ?
O4' C34 C30 118(2) . 2_465 ?
O3 C34 C30 116.6(12) . 2_465 ?
O4 C34 C30 118.1(14) . 2_465 ?
C36 C35 C40 115.8(11) . . ?
C36 C35 Ir2 129.2(9) . . ?
C40 C35 Ir2 114.9(9) . . ?
C37 C36 C35 122.4(12) . . ?
C38 C37 C36 120.3(12) . . ?
C37 C38 C39 119.9(12) . . ?
C40 C39 C38 120.0(12) . . ?
C39 C40 C35 121.6(11) . . ?
C39 C40 C41 123.2(11) . . ?
C35 C40 C41 115.2(10) . . ?
N5 C41 C42 120.4(11) . . ?
N5 C41 C40 112.9(10) . . ?
C42 C41 C40 126.6(11) . . ?
C41 C42 C43 121.0(12) . . ?
C44 C43 C42 118.5(12) . . ?
C43 C44 C45 119.9(12) . . ?
N5 C45 C44 121.8(12) . . ?
C51 C46 C47 117.8(12) . . ?
C51 C46 Ir2 114.6(9) . . ?
C47 C46 Ir2 127.5(10) . . ?
C46 C47 C48 119.2(14) . . ?
C49 C48 C47 120.4(14) . . ?
C50 C49 C48 121.4(17) . . ?
C49 C50 C51 119.7(17) . . ?
C46 C51 C52 116.7(12) . . ?
C46 C51 C50 121.4(14) . . ?
C52 C51 C50 121.9(14) . . ?
N6 C52 C53 118.2(14) . . ?
N6 C52 C51 113.8(12) . . ?
C53 C52 C51 127.9(14) . . ?
C54 C53 C52 119.5(16) . . ?
C53 C54 C55 121.2(15) . . ?
C56 C55 C54 118.0(16) . . ?
N6 C56 C55 122.7(13) . . ?
N7 C57 C58 122.7(11) . . ?
C57 C58 C59 119.3(11) . . ?
C60 C59 C58 118.6(10) . . ?
C60 C59 C67 121.8(10) . . ?
C58 C59 C67 119.6(11) . . ?
C61 C60 C59 120.5(11) . . ?
N7 C61 C60 120.4(11) . . ?
N7 C61 C62 113.7(9) . . ?
C60 C61 C62 125.8(11) . . ?
N8 C62 C63 121.0(11) . . ?
N8 C62 C61 117.2(10) . . ?
C63 C62 C61 121.8(10) . . ?
C64 C63 C62 119.7(11) . . ?
C65 C64 C63 116.6(11) . . ?
C65 C64 C68 122.2(12) . . ?
C63 C64 C68 121.2(11) . . ?
C66 C65 C64 121.3(12) . . ?
N8 C66 C65 122.0(11) . . ?
O5 C67 O6 123.6(11) . . ?
O5 C67 C59 119.1(11) . . ?
O6 C67 C59 117.3(11) . . ?
O8 C68 O7 120.5(14) . . ?
O8 C68 O8' 31.6(12) . . ?
O7 C68 O8' 131.5(18) . . ?
O8 C68 C64 121.9(14) . . ?
O7 C68 C64 116.5(12) . . ?
O8' C68 C64 108.1(17) . . ?
O9 C69 N9 124.3(14) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.984
_refine_diff_density_min         -3.012
_refine_diff_density_rms         0.236


