Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007
data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Vivian Yam'
_publ_contact_author_address     
;
Department of Chemistry
The University of Hong Kong
Pokfulam Road
Hong Kong
N/A
CHINA
;

_publ_contact_author_email       WWYAM@HKU.HK

_publ_section_title              
;
Luminescent 1D Coordination Polymer of Platinum(II)
Terpyridyl Units with p-Dithiobenzoquinone Organometallic Linker:
Self-Aggregation Imparted from Pt...Pt/pi...pi Interactions
;
loop_
_publ_author_name
'Vivian Yam'
'Hani Amouri'
'Lise-Marie Chamoreau'
'Jamal Moussa'
'K.Man-Chung Wong'

data_jm340
_database_code_depnum_ccdc_archive 'CCDC 634318'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H47 F12 Ir N8 O12 Pt2 S6'
_chemical_formula_weight         2002.74

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   12.836(2)
_cell_length_b                   16.1552(10)
_cell_length_c                   17.537(2)
_cell_angle_alpha                69.378(6)
_cell_angle_beta                 89.134(9)
_cell_angle_gamma                75.192(8)
_cell_volume                     3279.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    6.569
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59052
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_sigmaI/netI    0.1379
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         30.00
_reflns_number_total             19021
_reflns_number_gt                10455
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0670P)^2^+20.7452P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19021
_refine_ls_number_parameters     858
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.79269(3) 0.44272(3) 0.33738(3) 0.02571(10) Uani 1 1 d . . .
Pt1 Pt 0.62482(3) 0.51715(3) 0.05600(3) 0.02812(11) Uani 1 1 d . . .
Pt2 Pt 1.00260(3) 0.11602(3) 0.44233(3) 0.02725(11) Uani 1 1 d . . .
S1 S 0.8514(2) 0.19868(18) 0.48464(17) 0.0339(6) Uani 1 1 d . . .
S2 S 0.5598(2) 0.52553(19) 0.17855(17) 0.0364(6) Uani 1 1 d . . .
N1 N 0.9324(7) 0.0809(5) 0.3596(6) 0.033(2) Uani 1 1 d . . .
N2 N 1.1327(7) 0.0491(5) 0.4065(5) 0.031(2) Uani 1 1 d . . .
N3 N 1.1194(7) 0.1266(6) 0.5153(5) 0.032(2) Uani 1 1 d . . .
N4 N 0.6372(8) 0.6499(6) 0.0032(6) 0.035(2) Uani 1 1 d . . .
N5 N 0.6786(7) 0.5123(6) -0.0488(6) 0.033(2) Uani 1 1 d . . .
N6 N 0.6239(7) 0.3865(6) 0.0700(5) 0.0277(18) Uani 1 1 d . . .
C1 C 0.8233(9) 0.0970(7) 0.3390(8) 0.041(3) Uani 1 1 d . . .
H1 H 0.7733 0.1272 0.3659 0.050 Uiso 1 1 calc R . .
C2 C 0.7851(11) 0.0705(8) 0.2805(8) 0.047(3) Uani 1 1 d . . .
H2 H 0.7114 0.0811 0.2685 0.056 Uiso 1 1 calc R . .
C3 C 0.8637(12) 0.0265(9) 0.2397(8) 0.053(3) Uani 1 1 d . . .
H3 H 0.8418 0.0098 0.1982 0.063 Uiso 1 1 calc R . .
C4 C 0.9701(10) 0.0088(8) 0.2603(8) 0.045(3) Uani 1 1 d . . .
H4 H 1.0208 -0.0214 0.2338 0.054 Uiso 1 1 calc R . .
C5 C 1.0047(9) 0.0349(7) 0.3206(7) 0.035(3) Uani 1 1 d . . .
C6 C 1.1192(9) 0.0180(7) 0.3454(7) 0.038(3) Uani 1 1 d . . .
C7 C 1.2128(11) -0.0248(9) 0.3167(8) 0.053(3) Uani 1 1 d . . .
H7 H 1.2069 -0.0466 0.2748 0.064 Uiso 1 1 calc R . .
C8 C 1.3106(11) -0.0341(10) 0.3498(9) 0.055(4) Uani 1 1 d . . .
H8 H 1.3719 -0.0622 0.3300 0.066 Uiso 1 1 calc R . .
C9 C 1.3236(10) -0.0024(9) 0.4140(8) 0.049(3) Uani 1 1 d . . .
H9 H 1.3917 -0.0102 0.4372 0.058 Uiso 1 1 calc R . .
C10 C 1.2297(9) 0.0409(7) 0.4408(7) 0.036(3) Uani 1 1 d . . .
C11 C 1.2196(8) 0.0836(7) 0.5045(7) 0.033(3) Uani 1 1 d . . .
C12 C 1.3094(9) 0.0862(8) 0.5472(7) 0.038(3) Uani 1 1 d . . .
H12 H 1.3790 0.0596 0.5372 0.045 Uiso 1 1 calc R . .
C13 C 1.2938(11) 0.1284(9) 0.6041(8) 0.048(3) Uani 1 1 d . . .
H13 H 1.3527 0.1300 0.6333 0.058 Uiso 1 1 calc R . .
C14 C 1.1909(10) 0.1680(8) 0.6172(8) 0.042(3) Uani 1 1 d . . .
H14 H 1.1790 0.1964 0.6556 0.051 Uiso 1 1 calc R . .
C15 C 1.1046(9) 0.1654(7) 0.5725(7) 0.037(3) Uani 1 1 d . . .
H15 H 1.0346 0.1912 0.5823 0.044 Uiso 1 1 calc R . .
C16 C 0.7821(8) 0.2907(6) 0.3973(6) 0.027(2) Uani 1 1 d . . .
C17 C 0.8145(8) 0.3103(7) 0.3180(6) 0.027(2) Uani 1 1 d . . .
H17 H 0.8807 0.2762 0.3093 0.032 Uiso 1 1 calc R . .
C18 C 0.7469(8) 0.3828(6) 0.2488(7) 0.027(2) Uani 1 1 d . . .
H18 H 0.7694 0.3924 0.1965 0.032 Uiso 1 1 calc R . .
C19 C 0.6492(7) 0.4384(6) 0.2591(7) 0.026(2) Uani 1 1 d . . .
C20 C 0.6245(8) 0.4253(7) 0.3437(6) 0.027(2) Uani 1 1 d . . .
H20 H 0.5647 0.4654 0.3539 0.032 Uiso 1 1 calc R . .
C21 C 0.6890(7) 0.3540(7) 0.4088(6) 0.026(2) Uani 1 1 d . . .
H21 H 0.6707 0.3474 0.4618 0.031 Uiso 1 1 calc R . .
C22 C 0.7977(10) 0.5542(8) 0.3809(8) 0.042(3) Uani 1 1 d . . .
C23 C 0.8100(9) 0.5831(7) 0.2945(8) 0.038(3) Uani 1 1 d . . .
C24 C 0.9074(9) 0.5222(7) 0.2787(7) 0.033(2) Uani 1 1 d . . .
C25 C 0.9541(9) 0.4576(7) 0.3569(8) 0.038(3) Uani 1 1 d . . .
C26 C 0.8883(10) 0.4754(8) 0.4189(7) 0.041(3) Uani 1 1 d . . .
C27 C 0.7108(15) 0.6011(10) 0.4232(11) 0.083(6) Uani 1 1 d . . .
H27A H 0.6610 0.6521 0.3829 0.125 Uiso 1 1 calc R . .
H27B H 0.7438 0.6226 0.4586 0.125 Uiso 1 1 calc R . .
H27C H 0.6728 0.5581 0.4549 0.125 Uiso 1 1 calc R . .
C28 C 0.7343(12) 0.6660(8) 0.2283(10) 0.061(4) Uani 1 1 d . . .
H28A H 0.7598 0.6707 0.1756 0.092 Uiso 1 1 calc R . .
H28B H 0.7331 0.7209 0.2382 0.092 Uiso 1 1 calc R . .
H28C H 0.6626 0.6580 0.2297 0.092 Uiso 1 1 calc R . .
C29 C 0.9486(12) 0.5285(9) 0.1982(9) 0.057(4) Uani 1 1 d . . .
H29A H 0.9004 0.5786 0.1559 0.085 Uiso 1 1 calc R . .
H29B H 0.9529 0.4723 0.1895 0.085 Uiso 1 1 calc R . .
H29C H 1.0191 0.5387 0.1968 0.085 Uiso 1 1 calc R . .
C30 C 1.0593(10) 0.3820(9) 0.3694(11) 0.068(5) Uani 1 1 d . . .
H30A H 1.0760 0.3465 0.4267 0.102 Uiso 1 1 calc R . .
H30B H 1.1171 0.4092 0.3485 0.102 Uiso 1 1 calc R . .
H30C H 1.0510 0.3428 0.3410 0.102 Uiso 1 1 calc R . .
C31 C 0.9095(13) 0.4212(10) 0.5121(8) 0.061(4) Uani 1 1 d . . .
H31A H 0.8526 0.4472 0.5398 0.091 Uiso 1 1 calc R . .
H31B H 0.9775 0.4246 0.5312 0.091 Uiso 1 1 calc R . .
H31C H 0.9116 0.3582 0.5233 0.091 Uiso 1 1 calc R . .
C32 C 0.6102(10) 0.7174(7) 0.0331(7) 0.043(3) Uani 1 1 d . . .
H32 H 0.5853 0.7054 0.0850 0.051 Uiso 1 1 calc R . .
C33 C 0.6186(11) 0.8044(8) -0.0114(8) 0.048(3) Uani 1 1 d . . .
H33 H 0.5965 0.8510 0.0095 0.058 Uiso 1 1 calc R . .
C34 C 0.6605(10) 0.8230(8) -0.0881(8) 0.046(3) Uani 1 1 d . . .
H34 H 0.6699 0.8807 -0.1172 0.055 Uiso 1 1 calc R . .
C35 C 0.6877(10) 0.7533(7) -0.1201(7) 0.040(3) Uani 1 1 d . . .
H35 H 0.7129 0.7649 -0.1718 0.048 Uiso 1 1 calc R . .
C36 C 0.6770(9) 0.6648(7) -0.0739(7) 0.036(3) Uani 1 1 d . . .
C37 C 0.7011(8) 0.5879(6) -0.1032(6) 0.028(2) Uani 1 1 d . . .
C38 C 0.7398(10) 0.5850(8) -0.1767(8) 0.043(3) Uani 1 1 d . . .
H38 H 0.7551 0.6362 -0.2151 0.052 Uiso 1 1 calc R . .
C39 C 0.7551(10) 0.5043(8) -0.1920(8) 0.047(3) Uani 1 1 d . . .
H39 H 0.7793 0.5026 -0.2418 0.056 Uiso 1 1 calc R . .
C40 C 0.7352(9) 0.4259(8) -0.1348(7) 0.039(3) Uani 1 1 d . . .
H40 H 0.7475 0.3714 -0.1447 0.047 Uiso 1 1 calc R . .
C41 C 0.6959(9) 0.4325(7) -0.0617(7) 0.032(2) Uani 1 1 d . . .
C42 C 0.6672(9) 0.3601(7) 0.0073(7) 0.036(3) Uani 1 1 d . . .
C43 C 0.6715(10) 0.2727(8) 0.0081(9) 0.049(3) Uani 1 1 d . . .
H43 H 0.6979 0.2553 -0.0352 0.059 Uiso 1 1 calc R . .
C44 C 0.6357(12) 0.2117(9) 0.0745(10) 0.064(4) Uani 1 1 d . . .
H44 H 0.6428 0.1520 0.0770 0.077 Uiso 1 1 calc R . .
C45 C 0.5916(9) 0.2377(8) 0.1340(8) 0.042(3) Uani 1 1 d . . .
H45 H 0.5624 0.1988 0.1761 0.050 Uiso 1 1 calc R . .
C46 C 0.5901(9) 0.3258(8) 0.1317(7) 0.042(3) Uani 1 1 d . . .
H46 H 0.5643 0.3426 0.1754 0.050 Uiso 1 1 calc R . .
S3 S 1.0095(3) 0.2590(2) 0.1582(2) 0.0508(8) Uani 1 1 d . . .
F31 F 1.0787(8) 0.3708(9) 0.0328(8) 0.151(7) Uani 1 1 d . . .
F32 F 0.9545(10) 0.3162(11) 0.0020(8) 0.137(5) Uani 1 1 d . . .
F33 F 0.9119(8) 0.4212(6) 0.0531(7) 0.107(4) Uani 1 1 d . . .
O31 O 1.0892(9) 0.1817(6) 0.1521(7) 0.076(3) Uani 1 1 d . . .
O32 O 1.0465(11) 0.3030(8) 0.2066(8) 0.095(4) Uani 1 1 d . . .
O33 O 0.9021(10) 0.2482(7) 0.1726(8) 0.083(4) Uani 1 1 d . . .
C301 C 0.9898(15) 0.3460(13) 0.0581(11) 0.083(5) Uani 1 1 d . . .
S4 S 0.4885(3) -0.1186(2) 0.1931(2) 0.0432(7) Uani 1 1 d . . .
O41 O 0.3868(8) -0.0515(6) 0.1761(6) 0.060(3) Uani 1 1 d . . .
O42 O 0.5056(8) -0.1786(6) 0.1473(6) 0.060(3) Uani 1 1 d . . .
O43 O 0.5258(8) -0.1628(6) 0.2788(6) 0.063(3) Uani 1 1 d . . .
C401 C 0.5826(11) -0.0557(9) 0.1582(10) 0.059(4) Uani 1 1 d . . .
F41 F 0.5801(9) 0.0142(6) 0.1897(6) 0.086(3) Uani 1 1 d . . .
F42 F 0.5677(9) -0.0021(6) 0.0755(6) 0.093(3) Uani 1 1 d . . .
F43 F 0.6854(7) -0.1018(6) 0.1711(8) 0.104(4) Uani 1 1 d . . .
S5 S 0.4924(3) 0.2005(2) 0.3600(2) 0.0449(7) Uani 1 1 d . . .
O51 O 0.5916(8) 0.2269(7) 0.3394(7) 0.073(3) Uani 1 1 d . . .
O52 O 0.5030(8) 0.1139(6) 0.4235(6) 0.071(3) Uani 1 1 d . . .
O53 O 0.4218(10) 0.2183(9) 0.2907(8) 0.099(4) Uani 1 1 d . . .
F51 F 0.4675(10) 0.2752(9) 0.4706(8) 0.119(4) Uani 1 1 d . . .
F52 F 0.4107(8) 0.3702(6) 0.3537(7) 0.092(3) Uani 1 1 d . . .
F53 F 0.3205(8) 0.2771(6) 0.4187(8) 0.104(4) Uani 1 1 d . . .
C501 C 0.4221(11) 0.2820(11) 0.4030(11) 0.065(4) Uani 1 1 d . . .
S6 S 0.9451(3) 0.2847(2) 0.7239(2) 0.0532(9) Uani 1 1 d D . .
O63 O 0.9143(9) 0.2304(7) 0.6848(7) 0.071(3) Uani 1 1 d . . .
O61 O 0.8672(10) 0.3646(8) 0.7232(8) 0.091(4) Uani 1 1 d . . .
O62 O 1.0502(11) 0.3000(9) 0.7025(10) 0.115(5) Uani 1 1 d . . .
C601 C 0.9662(17) 0.2127(10) 0.8295(9) 0.150(13) Uani 1 1 d D . .
F62 F 1.0039(17) 0.2515(8) 0.8740(7) 0.208(10) Uani 1 1 d D . .
F63 F 1.0342(16) 0.1334(7) 0.8413(9) 0.215(11) Uani 1 1 d D . .
F61 F 0.8747(18) 0.1972(12) 0.8586(11) 0.238(12) Uani 1 1 d D . .
C47 C 1.1627(16) -0.0122(13) 1.0048(13) 0.084(5) Uani 1 1 d . . .
N7 N 1.180(2) -0.0582(12) 0.9686(12) 0.141(8) Uani 1 1 d . . .
C48 C 1.1429(19) 0.0474(14) 1.0507(12) 0.114(8) Uani 1 1 d . . .
H48A H 1.1702 0.0996 1.0239 0.172 Uiso 1 1 calc R . .
H48B H 1.1786 0.0148 1.1047 0.172 Uiso 1 1 calc R . .
H48C H 1.0665 0.0677 1.0544 0.172 Uiso 1 1 calc R . .
C49 C 0.6223(17) 0.3804(17) 0.6252(15) 0.104(7) Uani 1 1 d D . .
C50 C 0.639(2) 0.292(2) 0.690(2) 0.27(3) Uani 1 1 d D . .
H50A H 0.5996 0.2561 0.6748 0.398 Uiso 1 1 calc R . .
H50B H 0.6145 0.2999 0.7393 0.398 Uiso 1 1 calc R . .
H50C H 0.7149 0.2604 0.6984 0.398 Uiso 1 1 calc R . .
N8 N 0.607(3) 0.447(2) 0.5723(19) 0.235(17) Uani 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.0256(2) 0.0252(2) 0.0249(2) -0.00926(17) 0.00057(16) -0.00408(15)
Pt1 0.0265(2) 0.0289(2) 0.0239(2) -0.00803(17) -0.00186(16) -0.00062(15)
Pt2 0.0273(2) 0.0258(2) 0.0238(2) -0.00663(16) 0.00150(16) -0.00210(15)
S1 0.0332(14) 0.0339(14) 0.0231(14) -0.0044(11) 0.0010(11) 0.0019(11)
S2 0.0319(14) 0.0386(15) 0.0266(14) -0.0084(12) -0.0011(12) 0.0064(11)
N1 0.034(5) 0.023(4) 0.042(6) -0.010(4) 0.003(4) -0.010(4)
N2 0.035(5) 0.029(4) 0.025(5) -0.007(4) 0.003(4) -0.003(4)
N3 0.036(5) 0.035(5) 0.022(5) -0.010(4) -0.004(4) -0.005(4)
N4 0.047(6) 0.024(4) 0.027(5) -0.006(4) -0.005(4) -0.002(4)
N5 0.031(5) 0.030(5) 0.033(5) -0.013(4) -0.003(4) 0.001(4)
N6 0.031(5) 0.034(5) 0.019(4) -0.005(4) 0.005(4) -0.016(4)
C1 0.037(6) 0.032(6) 0.043(7) 0.000(5) 0.001(6) -0.007(5)
C2 0.049(7) 0.035(6) 0.049(8) -0.011(6) -0.018(6) -0.005(5)
C3 0.074(10) 0.059(8) 0.028(7) -0.012(6) -0.001(7) -0.028(7)
C4 0.043(7) 0.044(7) 0.057(9) -0.027(6) 0.002(6) -0.017(5)
C5 0.034(6) 0.026(5) 0.038(7) -0.009(5) -0.008(5) 0.001(4)
C6 0.039(6) 0.029(6) 0.037(7) -0.010(5) 0.008(5) 0.000(5)
C7 0.056(8) 0.061(8) 0.044(8) -0.035(7) 0.005(7) 0.006(6)
C8 0.039(7) 0.076(9) 0.049(9) -0.032(7) 0.010(6) 0.000(6)
C9 0.034(6) 0.075(9) 0.041(7) -0.033(7) 0.002(6) -0.005(6)
C10 0.028(6) 0.041(6) 0.034(7) -0.008(5) 0.007(5) -0.007(5)
C11 0.029(5) 0.036(6) 0.040(7) -0.023(5) -0.011(5) -0.005(4)
C12 0.032(6) 0.059(7) 0.029(6) -0.019(6) 0.002(5) -0.018(5)
C13 0.048(8) 0.057(8) 0.044(8) -0.019(6) 0.000(6) -0.021(6)
C14 0.049(7) 0.042(7) 0.038(7) -0.018(6) 0.000(6) -0.010(5)
C15 0.039(6) 0.037(6) 0.031(6) -0.010(5) 0.006(5) -0.006(5)
C16 0.027(5) 0.027(5) 0.026(6) -0.009(4) -0.001(4) -0.007(4)
C17 0.029(5) 0.032(5) 0.021(5) -0.013(4) -0.001(4) -0.003(4)
C18 0.028(5) 0.024(5) 0.032(6) -0.015(4) 0.012(4) -0.007(4)
C19 0.018(5) 0.030(5) 0.035(6) -0.018(5) 0.003(4) -0.008(4)
C20 0.021(5) 0.032(5) 0.024(5) -0.011(4) -0.002(4) 0.001(4)
C21 0.021(5) 0.035(5) 0.025(5) -0.014(5) 0.009(4) -0.009(4)
C22 0.045(7) 0.052(7) 0.046(8) -0.027(6) 0.018(6) -0.028(6)
C23 0.043(7) 0.022(5) 0.049(8) -0.014(5) -0.004(6) -0.007(5)
C24 0.042(6) 0.031(6) 0.032(6) -0.010(5) 0.011(5) -0.020(5)
C25 0.028(6) 0.029(6) 0.049(8) -0.008(5) -0.010(5) -0.004(4)
C26 0.057(8) 0.040(6) 0.035(7) -0.017(6) 0.001(6) -0.022(6)
C27 0.133(16) 0.063(10) 0.086(13) -0.055(10) 0.053(12) -0.045(10)
C28 0.064(9) 0.026(6) 0.081(11) -0.013(7) -0.011(8) 0.002(6)
C29 0.063(9) 0.059(8) 0.051(9) -0.013(7) 0.027(7) -0.030(7)
C30 0.039(8) 0.051(8) 0.106(14) -0.024(9) -0.014(8) -0.002(6)
C31 0.093(11) 0.071(9) 0.032(7) -0.016(7) -0.002(7) -0.049(8)
C32 0.062(8) 0.033(6) 0.030(6) -0.017(5) -0.005(6) 0.004(5)
C33 0.062(8) 0.034(6) 0.038(7) -0.010(6) -0.005(6) 0.000(6)
C34 0.061(8) 0.032(6) 0.041(7) -0.007(6) 0.007(6) -0.015(6)
C35 0.047(7) 0.035(6) 0.029(6) -0.005(5) 0.000(5) -0.007(5)
C36 0.031(6) 0.040(6) 0.035(7) -0.014(5) 0.001(5) -0.007(5)
C37 0.030(5) 0.022(5) 0.027(6) -0.006(4) 0.003(4) -0.003(4)
C38 0.050(7) 0.039(6) 0.036(7) -0.010(5) 0.015(6) -0.009(5)
C39 0.050(8) 0.050(7) 0.036(7) -0.018(6) 0.008(6) -0.003(6)
C40 0.042(7) 0.039(6) 0.036(7) -0.018(5) 0.008(5) -0.001(5)
C41 0.038(6) 0.027(5) 0.027(6) -0.012(5) -0.008(5) -0.001(4)
C42 0.028(6) 0.039(6) 0.039(7) -0.014(5) 0.005(5) -0.003(4)
C43 0.046(7) 0.035(7) 0.059(9) -0.015(6) 0.010(7) -0.002(5)
C44 0.068(10) 0.031(7) 0.086(12) -0.011(7) 0.005(9) -0.015(6)
C45 0.040(7) 0.036(6) 0.037(7) 0.000(5) 0.003(6) -0.008(5)
C46 0.041(7) 0.054(7) 0.030(6) -0.017(6) -0.008(5) -0.008(5)
S3 0.062(2) 0.0470(18) 0.047(2) -0.0232(16) 0.0166(17) -0.0118(15)
F31 0.044(6) 0.172(11) 0.125(10) 0.083(9) -0.009(6) -0.030(6)
F32 0.110(10) 0.233(15) 0.082(9) -0.085(10) -0.006(7) -0.026(9)
F33 0.072(7) 0.071(6) 0.134(10) -0.004(6) -0.009(7) 0.008(5)
O31 0.081(8) 0.053(6) 0.093(9) -0.033(6) 0.021(7) -0.006(5)
O32 0.129(11) 0.082(8) 0.086(9) -0.053(7) -0.004(8) -0.015(7)
O33 0.090(9) 0.076(7) 0.095(9) -0.037(7) 0.047(7) -0.033(6)
C301 0.067(11) 0.095(13) 0.063(12) -0.016(10) 0.008(9) 0.001(10)
S4 0.0482(18) 0.0367(15) 0.0427(19) -0.0181(14) 0.0008(15) -0.0025(13)
O41 0.062(6) 0.049(5) 0.062(7) -0.027(5) 0.003(5) 0.006(4)
O42 0.077(7) 0.055(5) 0.061(7) -0.036(5) 0.020(5) -0.018(5)
O43 0.068(7) 0.061(6) 0.061(7) -0.020(5) 0.000(5) -0.020(5)
C401 0.040(7) 0.043(8) 0.080(12) -0.011(8) -0.005(7) -0.004(6)
F41 0.132(9) 0.062(5) 0.068(6) -0.014(5) -0.009(6) -0.043(6)
F42 0.130(9) 0.060(6) 0.068(7) 0.001(5) 0.011(6) -0.029(6)
F43 0.049(5) 0.073(6) 0.151(11) 0.001(6) 0.012(6) -0.012(5)
S5 0.0389(17) 0.0484(18) 0.0425(19) -0.0131(15) 0.0026(14) -0.0083(13)
O51 0.051(6) 0.106(8) 0.088(8) -0.060(7) 0.043(6) -0.035(6)
O52 0.075(7) 0.048(6) 0.068(7) -0.005(5) 0.023(6) -0.004(5)
O53 0.080(8) 0.114(9) 0.103(10) -0.050(8) -0.042(7) -0.009(7)
F51 0.123(10) 0.147(10) 0.101(9) -0.090(8) 0.006(8) 0.005(8)
F52 0.080(7) 0.053(5) 0.132(10) -0.021(6) 0.026(6) -0.015(5)
F53 0.060(6) 0.076(6) 0.155(11) -0.028(7) 0.046(7) -0.005(5)
C501 0.037(8) 0.082(11) 0.078(12) -0.032(10) 0.016(8) -0.016(7)
S6 0.062(2) 0.0484(19) 0.053(2) -0.0281(17) 0.0075(18) -0.0082(16)
O63 0.079(7) 0.083(7) 0.076(8) -0.055(6) 0.008(6) -0.024(6)
O61 0.101(9) 0.085(8) 0.084(9) -0.056(7) 0.000(7) 0.014(7)
O62 0.086(10) 0.117(11) 0.179(16) -0.085(11) 0.022(10) -0.043(8)
C601 0.30(4) 0.048(11) 0.063(14) -0.018(11) -0.01(2) 0.009(17)
F62 0.44(3) 0.091(9) 0.064(8) -0.043(7) -0.062(13) -0.004(13)
F63 0.42(3) 0.051(7) 0.123(12) -0.041(7) -0.105(15) 0.039(11)
F61 0.41(3) 0.151(15) 0.163(17) -0.028(12) 0.17(2) -0.137(19)
C47 0.092(14) 0.076(12) 0.090(15) -0.042(11) 0.025(11) -0.017(10)
N7 0.23(3) 0.084(12) 0.109(16) -0.047(12) 0.035(16) -0.016(13)
C48 0.15(2) 0.110(16) 0.081(15) -0.038(13) -0.043(14) -0.026(14)
C49 0.072(13) 0.14(2) 0.12(2) -0.064(17) 0.023(14) -0.048(15)
C50 0.10(2) 0.20(3) 0.36(6) 0.09(4) -0.03(3) -0.06(2)
N8 0.27(4) 0.18(3) 0.18(3) -0.01(2) 0.09(3) -0.02(3)

_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 C26 2.178(11) . ?
Ir1 C25 2.192(11) . ?
Ir1 C23 2.193(10) . ?
Ir1 C22 2.205(11) . ?
Ir1 C24 2.205(10) . ?
Ir1 C17 2.230(9) . ?
Ir1 C20 2.243(10) . ?
Ir1 C18 2.251(10) . ?
Ir1 C21 2.249(10) . ?
Ir1 C19 2.344(9) . ?
Ir1 C16 2.345(9) . ?
Pt1 N5 1.973(9) . ?
Pt1 N6 2.041(8) . ?
Pt1 N4 2.062(8) . ?
Pt1 S2 2.329(3) . ?
Pt2 N2 1.968(8) . ?
Pt2 N1 2.030(9) . ?
Pt2 N3 2.064(9) . ?
Pt2 S1 2.330(3) . ?
S1 C16 1.763(10) . ?
S2 C19 1.765(10) . ?
N1 C5 1.367(14) . ?
N1 C1 1.386(14) . ?
N2 C10 1.346(14) . ?
N2 C6 1.365(14) . ?
N3 C11 1.342(13) . ?
N3 C15 1.346(14) . ?
N4 C32 1.338(13) . ?
N4 C36 1.399(14) . ?
N5 C41 1.349(12) . ?
N5 C37 1.356(13) . ?
N6 C46 1.332(14) . ?
N6 C42 1.375(14) . ?
C1 C2 1.381(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.417(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.349(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.467(15) . ?
C6 C7 1.407(15) . ?
C7 C8 1.342(18) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.495(15) . ?
C11 C12 1.401(14) . ?
C12 C13 1.382(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(16) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.394(14) . ?
C16 C21 1.425(13) . ?
C17 C18 1.452(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.464(14) . ?
C20 C21 1.390(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.439(17) . ?
C22 C26 1.444(17) . ?
C22 C27 1.519(18) . ?
C23 C24 1.471(15) . ?
C23 C28 1.536(16) . ?
C24 C25 1.423(15) . ?
C24 C29 1.478(16) . ?
C25 C26 1.431(17) . ?
C25 C30 1.530(16) . ?
C26 C31 1.548(17) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.379(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.401(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.414(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.466(14) . ?
C37 C38 1.387(15) . ?
C38 C39 1.386(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.393(17) . ?
C39 H39 0.9300 . ?
C40 C41 1.399(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.476(16) . ?
C42 C43 1.393(16) . ?
C43 C44 1.394(19) . ?
C43 H43 0.9300 . ?
C44 C45 1.325(19) . ?
C44 H44 0.9300 . ?
C45 C46 1.404(16) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
S3 O31 1.434(10) . ?
S3 O32 1.434(12) . ?
S3 O33 1.441(11) . ?
S3 C301 1.792(18) . ?
F31 C301 1.32(2) . ?
F32 C301 1.36(2) . ?
F33 C301 1.338(19) . ?
S4 O41 1.424(9) . ?
S4 O42 1.437(9) . ?
S4 O43 1.444(10) . ?
S4 C401 1.743(14) . ?
C401 F43 1.317(15) . ?
C401 F42 1.389(17) . ?
C401 F41 1.413(16) . ?
S5 O52 1.422(9) . ?
S5 O53 1.427(11) . ?
S5 O51 1.445(9) . ?
S5 C501 1.786(16) . ?
F51 C501 1.286(19) . ?
F52 C501 1.351(17) . ?
F53 C501 1.344(16) . ?
S6 O63 1.416(10) . ?
S6 O61 1.413(10) . ?
S6 O62 1.453(13) . ?
S6 C601 1.787(14) . ?
C601 F63 1.300(15) . ?
C601 F62 1.322(16) . ?
C601 F61 1.321(17) . ?
C47 N7 1.12(2) . ?
C47 C48 1.43(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 N8 1.119(17) . ?
C49 C50 1.445(18) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

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
C26 Ir1 C25 38.2(5) . . ?
C26 Ir1 C23 63.5(4) . . ?
C25 Ir1 C23 63.4(4) . . ?
C26 Ir1 C22 38.5(4) . . ?
C25 Ir1 C22 64.3(4) . . ?
C23 Ir1 C22 38.2(4) . . ?
C26 Ir1 C24 64.4(4) . . ?
C25 Ir1 C24 37.8(4) . . ?
C23 Ir1 C24 39.1(4) . . ?
C22 Ir1 C24 65.4(4) . . ?
C26 Ir1 C17 128.8(4) . . ?
C25 Ir1 C17 107.4(4) . . ?
C23 Ir1 C17 149.3(4) . . ?
C22 Ir1 C17 166.9(4) . . ?
C24 Ir1 C17 115.1(4) . . ?
C26 Ir1 C20 130.7(4) . . ?
C25 Ir1 C20 168.5(4) . . ?
C23 Ir1 C20 117.6(4) . . ?
C22 Ir1 C20 108.8(4) . . ?
C24 Ir1 C20 149.8(4) . . ?
C17 Ir1 C20 77.5(4) . . ?
C26 Ir1 C18 161.5(4) . . ?
C25 Ir1 C18 125.0(4) . . ?
C23 Ir1 C18 120.9(4) . . ?
C22 Ir1 C18 155.2(4) . . ?
C24 Ir1 C18 106.9(4) . . ?
C17 Ir1 C18 37.8(3) . . ?
C20 Ir1 C18 65.3(4) . . ?
C26 Ir1 C21 110.6(4) . . ?
C25 Ir1 C21 136.1(4) . . ?
C23 Ir1 C21 143.0(4) . . ?
C22 Ir1 C21 113.2(4) . . ?
C24 Ir1 C21 173.9(4) . . ?
C17 Ir1 C21 64.8(4) . . ?
C20 Ir1 C21 36.1(3) . . ?
C18 Ir1 C21 76.9(4) . . ?
C26 Ir1 C19 163.2(4) . . ?
C25 Ir1 C19 154.4(4) . . ?
C23 Ir1 C19 109.0(4) . . ?
C22 Ir1 C19 126.2(4) . . ?
C24 Ir1 C19 120.4(4) . . ?
C17 Ir1 C19 65.7(3) . . ?
C20 Ir1 C19 37.2(3) . . ?
C18 Ir1 C19 35.3(3) . . ?
C21 Ir1 C19 65.5(4) . . ?
C26 Ir1 C16 110.3(4) . . ?
C25 Ir1 C16 112.9(4) . . ?
C23 Ir1 C16 173.7(4) . . ?
C22 Ir1 C16 136.1(4) . . ?
C24 Ir1 C16 140.8(4) . . ?
C17 Ir1 C16 35.4(3) . . ?
C20 Ir1 C16 64.9(3) . . ?
C18 Ir1 C16 65.3(4) . . ?
C21 Ir1 C16 36.1(3) . . ?
C19 Ir1 C16 76.6(3) . . ?
N5 Pt1 N6 80.1(3) . . ?
N5 Pt1 N4 80.9(4) . . ?
N6 Pt1 N4 160.8(3) . . ?
N5 Pt1 S2 179.0(3) . . ?
N6 Pt1 S2 100.8(2) . . ?
N4 Pt1 S2 98.2(3) . . ?
N2 Pt2 N1 80.3(4) . . ?
N2 Pt2 N3 80.5(4) . . ?
N1 Pt2 N3 160.8(3) . . ?
N2 Pt2 S1 178.2(3) . . ?
N1 Pt2 S1 101.1(3) . . ?
N3 Pt2 S1 98.1(3) . . ?
C16 S1 Pt2 107.5(4) . . ?
C19 S2 Pt1 107.7(3) . . ?
C5 N1 C1 117.6(10) . . ?
C5 N1 Pt2 113.8(7) . . ?
C1 N1 Pt2 128.6(8) . . ?
C10 N2 C6 124.0(9) . . ?
C10 N2 Pt2 118.2(7) . . ?
C6 N2 Pt2 117.8(7) . . ?
C11 N3 C15 119.8(9) . . ?
C11 N3 Pt2 112.3(7) . . ?
C15 N3 Pt2 127.7(8) . . ?
C32 N4 C36 121.1(10) . . ?
C32 N4 Pt1 128.0(8) . . ?
C36 N4 Pt1 110.9(7) . . ?
C41 N5 C37 122.7(10) . . ?
C41 N5 Pt1 118.5(7) . . ?
C37 N5 Pt1 118.7(7) . . ?
C46 N6 C42 118.4(9) . . ?
C46 N6 Pt1 128.4(8) . . ?
C42 N6 Pt1 113.2(7) . . ?
C2 C1 N1 123.3(12) . . ?
C2 C1 H1 118.3 . . ?
N1 C1 H1 118.3 . . ?
C1 C2 C3 116.6(12) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
C4 C3 C2 120.7(12) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.7(12) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 121.1(10) . . ?
N1 C5 C6 115.7(10) . . ?
C4 C5 C6 123.2(11) . . ?
N2 C6 C7 117.6(11) . . ?
N2 C6 C5 112.3(9) . . ?
C7 C6 C5 130.1(11) . . ?
C8 C7 C6 119.8(12) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 122.1(12) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 117.2(11) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
N2 C10 C9 119.4(11) . . ?
N2 C10 C11 112.1(9) . . ?
C9 C10 C11 128.5(10) . . ?
N3 C11 C12 120.2(10) . . ?
N3 C11 C10 116.8(9) . . ?
C12 C11 C10 122.7(10) . . ?
C13 C12 C11 119.5(11) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 119.4(12) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.2(11) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.7(11) . . ?
N3 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C21 116.8(9) . . ?
C17 C16 S1 125.5(8) . . ?
C21 C16 S1 117.6(8) . . ?
C17 C16 Ir1 67.8(5) . . ?
C21 C16 Ir1 68.3(5) . . ?
S1 C16 Ir1 132.0(5) . . ?
C16 C17 C18 121.4(9) . . ?
C16 C17 Ir1 76.8(6) . . ?
C18 C17 Ir1 71.9(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
Ir1 C17 H17 123.3 . . ?
C19 C18 C17 121.5(9) . . ?
C19 C18 Ir1 76.0(6) . . ?
C17 C18 Ir1 70.3(6) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
Ir1 C18 H18 126.4 . . ?
C18 C19 C20 116.0(9) . . ?
C18 C19 S2 124.7(8) . . ?
C20 C19 S2 119.2(7) . . ?
C18 C19 Ir1 68.8(6) . . ?
C20 C19 Ir1 67.7(5) . . ?
S2 C19 Ir1 131.3(5) . . ?
C21 C20 C19 121.1(9) . . ?
C21 C20 Ir1 72.2(6) . . ?
C19 C20 Ir1 75.1(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
Ir1 C20 H20 124.9 . . ?
C20 C21 C16 122.2(9) . . ?
C20 C21 Ir1 71.8(6) . . ?
C16 C21 Ir1 75.7(6) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
Ir1 C21 H21 125.5 . . ?
C23 C22 C26 105.9(10) . . ?
C23 C22 C27 126.6(13) . . ?
C26 C22 C27 127.4(13) . . ?
C23 C22 Ir1 70.5(6) . . ?
C26 C22 Ir1 69.8(6) . . ?
C27 C22 Ir1 127.1(9) . . ?
C22 C23 C24 109.8(10) . . ?
C22 C23 C28 125.5(11) . . ?
C24 C23 C28 124.6(12) . . ?
C22 C23 Ir1 71.3(6) . . ?
C24 C23 Ir1 70.9(5) . . ?
C28 C23 Ir1 125.0(8) . . ?
C25 C24 C23 105.5(10) . . ?
C25 C24 C29 127.6(11) . . ?
C23 C24 C29 126.8(11) . . ?
C25 C24 Ir1 70.6(6) . . ?
C23 C24 Ir1 70.0(6) . . ?
C29 C24 Ir1 124.8(8) . . ?
C24 C25 C26 109.7(10) . . ?
C24 C25 C30 123.4(12) . . ?
C26 C25 C30 126.9(12) . . ?
C24 C25 Ir1 71.6(6) . . ?
C26 C25 Ir1 70.4(6) . . ?
C30 C25 Ir1 124.5(8) . . ?
C25 C26 C22 109.0(10) . . ?
C25 C26 C31 126.6(12) . . ?
C22 C26 C31 124.4(12) . . ?
C25 C26 Ir1 71.4(6) . . ?
C22 C26 Ir1 71.8(7) . . ?
C31 C26 Ir1 123.7(8) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C33 121.2(12) . . ?
N4 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C34 120.3(11) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 118.7(11) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 120.0(11) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
N4 C36 C35 118.6(10) . . ?
N4 C36 C37 117.5(9) . . ?
C35 C36 C37 123.9(11) . . ?
N5 C37 C38 119.1(9) . . ?
N5 C37 C36 111.9(9) . . ?
C38 C37 C36 128.9(10) . . ?
C39 C38 C37 118.9(11) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 121.8(12) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C41 117.1(10) . . ?
C39 C40 H40 121.4 . . ?
C41 C40 H40 121.4 . . ?
N5 C41 C40 120.3(10) . . ?
N5 C41 C42 112.3(10) . . ?
C40 C41 C42 127.4(9) . . ?
N6 C42 C43 119.8(11) . . ?
N6 C42 C41 115.6(9) . . ?
C43 C42 C41 124.3(11) . . ?
C42 C43 C44 119.4(13) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 120.8(12) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 118.1(12) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
N6 C46 C45 123.3(11) . . ?
N6 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
O31 S3 O32 114.3(8) . . ?
O31 S3 O33 116.5(7) . . ?
O32 S3 O33 114.0(7) . . ?
O31 S3 C301 105.4(8) . . ?
O32 S3 C301 101.7(9) . . ?
O33 S3 C301 102.4(8) . . ?
F31 C301 F33 108.4(17) . . ?
F31 C301 F32 107.3(16) . . ?
F33 C301 F32 104.4(15) . . ?
F31 C301 S3 113.4(12) . . ?
F33 C301 S3 112.3(13) . . ?
F32 C301 S3 110.6(14) . . ?
O41 S4 O42 116.2(6) . . ?
O41 S4 O43 114.7(6) . . ?
O42 S4 O43 115.1(6) . . ?
O41 S4 C401 104.7(6) . . ?
O42 S4 C401 103.1(7) . . ?
O43 S4 C401 100.2(7) . . ?
F43 C401 F42 105.1(13) . . ?
F43 C401 F41 102.9(12) . . ?
F42 C401 F41 98.4(10) . . ?
F43 C401 S4 117.0(10) . . ?
F42 C401 S4 115.0(10) . . ?
F41 C401 S4 115.9(11) . . ?
O52 S5 O53 114.8(8) . . ?
O52 S5 O51 116.0(7) . . ?
O53 S5 O51 113.9(8) . . ?
O52 S5 C501 104.3(7) . . ?
O53 S5 C501 103.0(8) . . ?
O51 S5 C501 102.6(6) . . ?
F51 C501 F53 105.6(15) . . ?
F51 C501 F52 104.4(14) . . ?
F53 C501 F52 104.5(12) . . ?
F51 C501 S5 114.6(11) . . ?
F53 C501 S5 113.2(12) . . ?
F52 C501 S5 113.6(12) . . ?
O63 S6 O61 117.7(7) . . ?
O63 S6 O62 112.2(7) . . ?
O61 S6 O62 113.2(8) . . ?
O63 S6 C601 103.8(8) . . ?
O61 S6 C601 103.5(8) . . ?
O62 S6 C601 104.5(10) . . ?
F63 C601 F62 108.1(15) . . ?
F63 C601 F61 107.5(17) . . ?
F62 C601 F61 107.1(17) . . ?
F63 C601 S6 111.9(12) . . ?
F62 C601 S6 111.1(12) . . ?
F61 C601 S6 111.0(13) . . ?
N7 C47 C48 179(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 C50 176(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.836
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.265