# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C
# This journal is © The Royal Society of Chemistry 2012


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

data_fk95
_database_code_depnum_ccdc_archive 'CCDC 892956'
#TrackingRef 'Structure_for_CCDC.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H38 F4 Ir N8, F6 P, 1.39(C H2 Cl2)'
_chemical_formula_sum            'C38.39 H40.78 Cl2.78 F10 Ir N8 P'
_chemical_formula_weight         1125.88

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   11.4876(11)
_cell_length_b                   19.033(3)
_cell_length_c                   21.883(3)
_cell_angle_alpha                78.208(12)
_cell_angle_beta                 88.161(10)
_cell_angle_gamma                79.175(11)
_cell_volume                     4600.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    370
_cell_measurement_theta_min      3
_cell_measurement_theta_max      22

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2225
_exptl_absorpt_coefficient_mu    3.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3221
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            70477
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15694
_reflns_number_gt                11511
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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 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^)+(0.0338P)^2^+19.8360P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15694
_refine_ls_number_parameters     1301
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.09530(2) 0.226902(17) 0.559062(13) 0.02177(9) Uani 1 1 d . . .
F1 F -0.1604(4) 0.4846(3) 0.4619(2) 0.0445(13) Uani 1 1 d . . .
F2 F 0.2126(5) 0.4602(3) 0.3915(2) 0.0549(15) Uani 1 1 d . . .
F3 F -0.2017(4) 0.2354(3) 0.3642(2) 0.0473(14) Uani 1 1 d . . .
F4 F 0.1653(4) 0.1070(3) 0.3598(2) 0.0432(14) Uani 1 1 d . . .
N1 N -0.0684(5) 0.2755(4) 0.5857(3) 0.0261(15) Uani 1 1 d . . .
N2 N 0.0251(7) 0.4710(4) 0.4274(3) 0.0402(19) Uani 1 1 d . . .
N3 N -0.0173(6) 0.1699(4) 0.3640(3) 0.0366(18) Uani 1 1 d . . .
N4 N 0.2538(5) 0.1882(3) 0.5186(3) 0.0218(14) Uani 1 1 d . . .
N5 N 0.0061(6) 0.0748(4) 0.6075(3) 0.0289(16) Uani 1 1 d . . .
N6 N 0.1656(5) 0.0809(4) 0.6535(3) 0.0234(15) Uani 1 1 d . . .
N7 N 0.2412(5) 0.1796(4) 0.6809(3) 0.0235(15) Uani 1 1 d . . .
N8 N 0.1686(5) 0.2941(4) 0.6714(3) 0.0279(16) Uani 1 1 d . . .
C1 C -0.1330(7) 0.2451(5) 0.6326(3) 0.0287(19) Uani 1 1 d . . .
H1 H -0.0993 0.1988 0.6569 0.034 Uiso 1 1 calc R . .
C2 C -0.2462(7) 0.2775(5) 0.6475(4) 0.033(2) Uani 1 1 d . . .
H2 H -0.2883 0.2533 0.6808 0.039 Uiso 1 1 calc R . .
C3 C -0.2981(7) 0.3466(5) 0.6127(4) 0.037(2) Uani 1 1 d . . .
C4 C -0.2278(7) 0.3794(5) 0.5657(4) 0.032(2) Uani 1 1 d . . .
H4 H -0.2589 0.4265 0.5420 0.039 Uiso 1 1 calc R . .
C5 C -0.1140(7) 0.3452(5) 0.5525(3) 0.030(2) Uani 1 1 d . . .
C6 C -0.0297(7) 0.3746(5) 0.5072(3) 0.0292(19) Uani 1 1 d . . .
C7 C -0.0518(8) 0.4420(5) 0.4658(4) 0.034(2) Uani 1 1 d . . .
C8 C 0.1324(9) 0.4301(5) 0.4305(4) 0.041(2) Uani 1 1 d . . .
C9 C 0.1691(8) 0.3620(5) 0.4680(4) 0.035(2) Uani 1 1 d . . .
H9 H 0.2486 0.3369 0.4668 0.041 Uiso 1 1 calc R . .
C10 C 0.0851(7) 0.3308(5) 0.5082(3) 0.0276(19) Uani 1 1 d . . .
C11 C 0.0338(7) 0.2084(4) 0.4775(3) 0.0227(17) Uani 1 1 d . . .
C12 C -0.0778(7) 0.2313(5) 0.4494(3) 0.030(2) Uani 1 1 d . . .
H12 H -0.1399 0.2602 0.4679 0.036 Uiso 1 1 calc R . .
C13 C -0.0959(7) 0.2110(5) 0.3940(4) 0.036(2) Uani 1 1 d . . .
C14 C 0.0865(7) 0.1501(5) 0.3907(4) 0.035(2) Uani 1 1 d . . .
C15 C 0.1226(7) 0.1697(4) 0.4441(3) 0.0241(17) Uani 1 1 d . . .
C16 C 0.2457(6) 0.1605(4) 0.4660(3) 0.0216(17) Uani 1 1 d . . .
C17 C 0.3467(7) 0.1335(5) 0.4358(3) 0.029(2) Uani 1 1 d . . .
H17 H 0.3388 0.1132 0.4002 0.035 Uiso 1 1 calc R . .
C18 C 0.4611(6) 0.1351(4) 0.4564(3) 0.0270(18) Uani 1 1 d . . .
C19 C 0.4663(7) 0.1679(5) 0.5077(3) 0.0293(19) Uani 1 1 d . . .
H19 H 0.5406 0.1729 0.5224 0.035 Uiso 1 1 calc R . .
C20 C 0.3626(7) 0.1929(4) 0.5368(3) 0.0266(18) Uani 1 1 d . . .
H20 H 0.3684 0.2147 0.5717 0.032 Uiso 1 1 calc R . .
C21 C -0.4243(8) 0.3822(6) 0.6274(5) 0.052(3) Uani 1 1 d . . .
C22 C -0.4216(11) 0.3976(8) 0.6947(5) 0.115(6) Uani 1 1 d . . .
H22A H -0.3623 0.4279 0.6968 0.173 Uiso 1 1 calc R . .
H22B H -0.4008 0.3512 0.7247 0.173 Uiso 1 1 calc R . .
H22C H -0.4998 0.4232 0.7047 0.173 Uiso 1 1 calc R . .
C23 C -0.5080(9) 0.3301(7) 0.6239(7) 0.099(5) Uani 1 1 d . . .
H23A H -0.5894 0.3537 0.6310 0.148 Uiso 1 1 calc R . .
H23B H -0.4860 0.2857 0.6560 0.148 Uiso 1 1 calc R . .
H23C H -0.5027 0.3174 0.5826 0.148 Uiso 1 1 calc R . .
C24 C -0.4650(9) 0.4545(6) 0.5823(5) 0.070(4) Uani 1 1 d . . .
H24A H -0.4105 0.4878 0.5848 0.106 Uiso 1 1 calc R . .
H24B H -0.5450 0.4764 0.5934 0.106 Uiso 1 1 calc R . .
H24C H -0.4656 0.4460 0.5396 0.106 Uiso 1 1 calc R . .
C25 C 0.5715(7) 0.1056(5) 0.4212(4) 0.038(2) Uani 1 1 d . . .
C26 C 0.5714(8) 0.1558(7) 0.3563(4) 0.073(4) Uani 1 1 d . . .
H26A H 0.5027 0.1528 0.3322 0.110 Uiso 1 1 calc R . .
H26B H 0.6444 0.1401 0.3343 0.110 Uiso 1 1 calc R . .
H26C H 0.5673 0.2062 0.3611 0.110 Uiso 1 1 calc R . .
C27 C 0.5662(9) 0.0283(7) 0.4135(7) 0.101(5) Uani 1 1 d . . .
H27A H 0.5687 -0.0041 0.4546 0.151 Uiso 1 1 calc R . .
H27B H 0.6341 0.0106 0.3889 0.151 Uiso 1 1 calc R . .
H27C H 0.4925 0.0287 0.3919 0.151 Uiso 1 1 calc R . .
C28 C 0.6841(7) 0.1050(6) 0.4562(4) 0.052(3) Uani 1 1 d . . .
H28A H 0.6878 0.1548 0.4604 0.077 Uiso 1 1 calc R . .
H28B H 0.7533 0.0860 0.4331 0.077 Uiso 1 1 calc R . .
H28C H 0.6837 0.0737 0.4978 0.077 Uiso 1 1 calc R . .
C29 C 0.0871(6) 0.1202(4) 0.6080(3) 0.0244(18) Uani 1 1 d . . .
C30 C 0.0378(7) 0.0098(5) 0.6506(4) 0.033(2) Uani 1 1 d . . .
H30 H -0.0027 -0.0303 0.6580 0.039 Uiso 1 1 calc R . .
C31 C 0.1368(7) 0.0143(4) 0.6800(3) 0.0290(19) Uani 1 1 d . . .
H31 H 0.1785 -0.0215 0.7126 0.035 Uiso 1 1 calc R . .
C32 C 0.2705(7) 0.1053(4) 0.6703(3) 0.0284(19) Uani 1 1 d . . .
H32A H 0.3295 0.1032 0.6364 0.034 Uiso 1 1 calc R . .
H32B H 0.3066 0.0723 0.7087 0.034 Uiso 1 1 calc R . .
C33 C 0.2791(7) 0.2015(5) 0.7328(3) 0.031(2) Uani 1 1 d . . .
H33 H 0.3271 0.1712 0.7661 0.037 Uiso 1 1 calc R . .
C34 C 0.2361(7) 0.2720(5) 0.7271(4) 0.035(2) Uani 1 1 d . . .
H34 H 0.2482 0.3020 0.7552 0.042 Uiso 1 1 calc R . .
C35 C 0.1739(6) 0.2365(5) 0.6422(3) 0.0261(18) Uani 1 1 d . . .
C36 C -0.0972(7) 0.0897(5) 0.5652(4) 0.036(2) Uani 1 1 d . . .
H36A H -0.1336 0.1415 0.5591 0.054 Uiso 1 1 calc R . .
H36B H -0.1551 0.0599 0.5837 0.054 Uiso 1 1 calc R . .
H36C H -0.0713 0.0776 0.5249 0.054 Uiso 1 1 calc R . .
C37 C 0.1045(8) 0.3686(4) 0.6498(4) 0.036(2) Uani 1 1 d . . .
H37A H 0.1258 0.3863 0.6064 0.054 Uiso 1 1 calc R . .
H37B H 0.1258 0.4004 0.6760 0.054 Uiso 1 1 calc R . .
H37C H 0.0190 0.3692 0.6524 0.054 Uiso 1 1 calc R . .
Ir2 Ir 0.12921(2) 0.252977(17) 1.033437(13) 0.02184(9) Uani 1 1 d . . .
F5 F -0.0288(4) 0.3621(3) 0.8028(2) 0.0384(12) Uani 1 1 d . . .
F6 F 0.3169(4) 0.4251(3) 0.8369(2) 0.0415(12) Uani 1 1 d . . .
F7 F -0.2408(4) 0.4864(3) 1.0161(2) 0.0413(13) Uani 1 1 d . . .
F8 F 0.0786(4) 0.4958(3) 1.1245(2) 0.0483(14) Uani 1 1 d . . .
N9 N -0.0071(5) 0.2280(3) 0.9876(3) 0.0233(14) Uani 1 1 d . . .
N10 N 0.1430(6) 0.3922(4) 0.8214(3) 0.0286(16) Uani 1 1 d . . .
N11 N -0.0811(6) 0.4885(4) 1.0715(3) 0.0350(17) Uani 1 1 d . . .
N12 N 0.2552(5) 0.2994(4) 1.0692(3) 0.0277(16) Uani 1 1 d . B .
N13 N 0.2673(5) 0.1159(4) 0.9800(3) 0.0284(16) Uani 1 1 d . . .
N14 N 0.2954(5) 0.1049(4) 1.0779(3) 0.0291(16) Uani 1 1 d . . .
N15 N 0.1680(5) 0.1415(4) 1.1587(3) 0.0265(15) Uani 1 1 d . . .
N16 N -0.0102(5) 0.2010(4) 1.1598(3) 0.0245(15) Uani 1 1 d . . .
C38 C -0.0791(6) 0.1816(4) 1.0129(3) 0.0248(18) Uani 1 1 d . . .
H38 H -0.0570 0.1497 1.0518 0.030 Uiso 1 1 calc R . .
C39 C -0.1838(6) 0.1781(5) 0.9849(4) 0.0297(19) Uani 1 1 d . . .
H39 H -0.2313 0.1443 1.0047 0.036 Uiso 1 1 calc R . .
C40 C -0.2194(7) 0.2239(5) 0.9280(3) 0.0278(19) Uani 1 1 d . A .
C41 C -0.1400(6) 0.2689(4) 0.8995(3) 0.0256(18) Uani 1 1 d . . .
H41 H -0.1593 0.2991 0.8596 0.031 Uiso 1 1 calc R . .
C42 C -0.0336(6) 0.2701(4) 0.9284(3) 0.0229(17) Uani 1 1 d . . .
C43 C 0.0578(6) 0.3130(4) 0.9034(3) 0.0255(18) Uani 1 1 d . . .
C44 C 0.0599(6) 0.3552(4) 0.8440(3) 0.0251(18) Uani 1 1 d . . .
C45 C 0.2313(7) 0.3858(5) 0.8614(4) 0.032(2) Uani 1 1 d . . .
C46 C 0.2435(6) 0.3471(4) 0.9214(3) 0.0248(18) Uani 1 1 d . . .
H46 H 0.3104 0.3458 0.9462 0.030 Uiso 1 1 calc R . .
C47 C 0.1530(6) 0.3096(4) 0.9444(3) 0.0243(18) Uani 1 1 d . . .
C48 C 0.0282(7) 0.3507(5) 1.0458(3) 0.0290(19) Uani 1 1 d . . .
C49 C -0.0863(6) 0.3851(4) 1.0243(3) 0.0248(18) Uani 1 1 d . . .
H49 H -0.1312 0.3628 1.0006 0.030 Uiso 1 1 calc R . .
C50 C -0.1313(7) 0.4513(5) 1.0384(4) 0.031(2) Uani 1 1 d . . .
C51 C 0.0274(7) 0.4566(5) 1.0906(4) 0.035(2) Uani 1 1 d . . .
C52 C 0.0908(6) 0.3912(4) 1.0781(3) 0.0254(18) Uani 1 1 d . . .
C53 C 0.2173(7) 0.3619(5) 1.0911(3) 0.0291(19) Uani 1 1 d . . .
C54 C 0.2958(7) 0.3953(5) 1.1170(4) 0.042(2) Uani 1 1 d . B .
H54 H 0.2662 0.4382 1.1326 0.050 Uiso 1 1 calc R . .
C55 C 0.4158(7) 0.3674(6) 1.1206(4) 0.045(3) Uani 1 1 d . . .
C56 C 0.4536(7) 0.3052(5) 1.0959(4) 0.042(2) Uani 1 1 d . B .
H56 H 0.5359 0.2855 1.0956 0.050 Uiso 1 1 calc R . .
C57 C 0.3736(7) 0.2709(5) 1.0714(4) 0.034(2) Uani 1 1 d . . .
H57 H 0.4018 0.2275 1.0563 0.041 Uiso 1 1 calc R B .
C58 C -0.3407(7) 0.2279(5) 0.8982(4) 0.033(2) Uani 1 1 d . . .
C59A C -0.4135(10) 0.1768(8) 0.9382(6) 0.047(4) Uani 0.755(11) 1 d PU A 1
H59A H -0.4936 0.1858 0.9206 0.071 Uiso 0.755(11) 1 calc PR A 1
H59B H -0.4180 0.1856 0.9809 0.071 Uiso 0.755(11) 1 calc PR A 1
H59C H -0.3757 0.1260 0.9388 0.071 Uiso 0.755(11) 1 calc PR A 1
C60A C -0.3213(10) 0.2103(8) 0.8335(5) 0.049(4) Uani 0.755(11) 1 d PU A 1
H60A H -0.3979 0.2183 0.8123 0.073 Uiso 0.755(11) 1 calc PR A 1
H60B H -0.2824 0.1591 0.8373 0.073 Uiso 0.755(11) 1 calc PR A 1
H60C H -0.2711 0.2421 0.8093 0.073 Uiso 0.755(11) 1 calc PR A 1
C61A C -0.4085(10) 0.3073(7) 0.8930(6) 0.046(4) Uani 0.755(11) 1 d PU A 1
H61A H -0.3618 0.3412 0.8685 0.069 Uiso 0.755(11) 1 calc PR A 1
H61B H -0.4216 0.3181 0.9348 0.069 Uiso 0.755(11) 1 calc PR A 1
H61C H -0.4851 0.3130 0.8723 0.069 Uiso 0.755(11) 1 calc PR A 1
C59B C -0.439(3) 0.253(3) 0.9449(19) 0.051(10) Uani 0.245(11) 1 d PU A 2
H59D H -0.4276 0.2996 0.9542 0.077 Uiso 0.245(11) 1 calc PR A 2
H59E H -0.4331 0.2161 0.9836 0.077 Uiso 0.245(11) 1 calc PR A 2
H59F H -0.5173 0.2595 0.9259 0.077 Uiso 0.245(11) 1 calc PR A 2
C60B C -0.354(3) 0.150(2) 0.8904(17) 0.040(9) Uani 0.245(11) 1 d PU A 2
H60D H -0.4266 0.1533 0.8669 0.060 Uiso 0.245(11) 1 calc PR A 2
H60E H -0.3579 0.1186 0.9316 0.060 Uiso 0.245(11) 1 calc PR A 2
H60F H -0.2855 0.1290 0.8677 0.060 Uiso 0.245(11) 1 calc PR A 2
C61B C -0.362(3) 0.276(2) 0.8331(17) 0.054(10) Uani 0.245(11) 1 d PU A 2
H61D H -0.4373 0.2702 0.8164 0.081 Uiso 0.245(11) 1 calc PR A 2
H61E H -0.2973 0.2610 0.8055 0.081 Uiso 0.245(11) 1 calc PR A 2
H61F H -0.3659 0.3271 0.8355 0.081 Uiso 0.245(11) 1 calc PR A 2
C62A C 0.5102(15) 0.3907(10) 1.1584(7) 0.047(4) Uani 0.607(13) 1 d PDU B 1
C63A C 0.456(3) 0.4586(12) 1.1860(12) 0.049(6) Uani 0.607(13) 1 d PDU B 1
H63A H 0.5188 0.4764 1.2039 0.073 Uiso 0.607(13) 1 calc PR B 1
H63B H 0.3990 0.4449 1.2188 0.073 Uiso 0.607(13) 1 calc PR B 1
H63C H 0.4146 0.4971 1.1529 0.073 Uiso 0.607(13) 1 calc PR B 1
C64A C 0.6087(17) 0.4121(12) 1.1135(9) 0.053(5) Uani 0.607(13) 1 d PDU B 1
H64A H 0.6674 0.4287 1.1360 0.079 Uiso 0.607(13) 1 calc PR B 1
H64B H 0.5745 0.4517 1.0792 0.079 Uiso 0.607(13) 1 calc PR B 1
H64C H 0.6472 0.3698 1.0966 0.079 Uiso 0.607(13) 1 calc PR B 1
C65A C 0.5690(14) 0.3283(10) 1.2118(7) 0.059(5) Uani 0.607(13) 1 d PDU B 1
H65A H 0.6124 0.2878 1.1940 0.089 Uiso 0.607(13) 1 calc PR B 1
H65B H 0.5076 0.3111 1.2400 0.089 Uiso 0.607(13) 1 calc PR B 1
H65C H 0.6241 0.3467 1.2352 0.089 Uiso 0.607(13) 1 calc PR B 1
C62B C 0.492(2) 0.4249(15) 1.1335(12) 0.047(6) Uani 0.393(13) 1 d PDU B 2
C63B C 0.448(6) 0.435(3) 1.1992(17) 0.063(10) Uani 0.393(13) 1 d PDU B 2
H63D H 0.4454 0.3877 1.2260 0.094 Uiso 0.393(13) 1 calc PR B 2
H63E H 0.3678 0.4654 1.1956 0.094 Uiso 0.393(13) 1 calc PR B 2
H63F H 0.5013 0.4600 1.2175 0.094 Uiso 0.393(13) 1 calc PR B 2
C64B C 0.619(2) 0.3797(16) 1.1397(15) 0.046(7) Uani 0.393(13) 1 d PDU B 2
H64D H 0.6723 0.4070 1.1553 0.069 Uiso 0.393(13) 1 calc PR B 2
H64E H 0.6467 0.3703 1.0987 0.069 Uiso 0.393(13) 1 calc PR B 2
H64F H 0.6198 0.3332 1.1689 0.069 Uiso 0.393(13) 1 calc PR B 2
C65B C 0.489(2) 0.4960(14) 1.0843(12) 0.059(8) Uani 0.393(13) 1 d PDU B 2
H65D H 0.5355 0.5274 1.0995 0.088 Uiso 0.393(13) 1 calc PR B 2
H65E H 0.4073 0.5216 1.0768 0.088 Uiso 0.393(13) 1 calc PR B 2
H65F H 0.5237 0.4841 1.0452 0.088 Uiso 0.393(13) 1 calc PR B 2
C66 C 0.2402(7) 0.1529(5) 1.0278(4) 0.031(2) Uani 1 1 d . . .
C67 C 0.3365(7) 0.0483(5) 1.0007(4) 0.040(2) Uani 1 1 d . . .
H67 H 0.3658 0.0131 0.9761 0.048 Uiso 1 1 calc R . .
C68 C 0.3549(7) 0.0413(5) 1.0621(4) 0.039(2) Uani 1 1 d . . .
H68 H 0.4000 0.0006 1.0893 0.047 Uiso 1 1 calc R . .
C69 C 0.2903(7) 0.1193(5) 1.1410(4) 0.035(2) Uani 1 1 d . . .
H69A H 0.3274 0.0747 1.1707 0.042 Uiso 1 1 calc R . .
H69B H 0.3352 0.1585 1.1429 0.042 Uiso 1 1 calc R . .
C70 C 0.1183(7) 0.1127(5) 1.2148(3) 0.0291(19) Uani 1 1 d . . .
H70 H 0.1559 0.0740 1.2466 0.035 Uiso 1 1 calc R . .
C71 C 0.0083(7) 0.1496(5) 1.2154(3) 0.033(2) Uani 1 1 d . . .
H71 H -0.0476 0.1422 1.2479 0.039 Uiso 1 1 calc R . .
C72 C 0.0903(7) 0.1964(5) 1.1241(3) 0.0295(19) Uani 1 1 d . . .
C73 C 0.2265(7) 0.1420(5) 0.9146(4) 0.039(2) Uani 1 1 d . . .
H73A H 0.1400 0.1481 0.9129 0.058 Uiso 1 1 calc R . .
H73B H 0.2621 0.1062 0.8897 0.058 Uiso 1 1 calc R . .
H73C H 0.2505 0.1889 0.8978 0.058 Uiso 1 1 calc R . .
C74 C -0.1222(6) 0.2521(5) 1.1444(4) 0.0304(19) Uani 1 1 d . . .
H74A H -0.1123 0.3012 1.1479 0.046 Uiso 1 1 calc R . .
H74B H -0.1837 0.2366 1.1733 0.046 Uiso 1 1 calc R . .
H74C H -0.1457 0.2529 1.1015 0.046 Uiso 1 1 calc R . .
P1 P -0.32771(19) 0.08266(16) 0.15237(11) 0.0419(6) Uani 1 1 d U . .
F9 F -0.3481(6) 0.1653(3) 0.1135(3) 0.077(2) Uani 1 1 d U C .
F12 F -0.2977(6) 0.0005(4) 0.1912(3) 0.083(2) Uani 1 1 d U C .
F10A F -0.4581(11) 0.0838(13) 0.1667(9) 0.105(6) Uani 0.498(14) 1 d PU C 1
F11A F -0.3072(17) 0.1110(9) 0.2159(6) 0.081(6) Uani 0.498(14) 1 d PU C 1
F13A F -0.1901(10) 0.0857(8) 0.1364(7) 0.057(4) Uani 0.498(14) 1 d PU C 1
F14A F -0.3391(16) 0.0582(7) 0.0881(5) 0.068(5) Uani 0.498(14) 1 d PU C 1
F10B F -0.4306(15) 0.1131(11) 0.1963(7) 0.095(5) Uani 0.502(14) 1 d PU C 2
F11B F -0.2334(15) 0.0995(9) 0.1943(8) 0.081(6) Uani 0.502(14) 1 d PU C 2
F13B F -0.2343(12) 0.0504(7) 0.1064(7) 0.067(5) Uani 0.502(14) 1 d PU C 2
F14B F -0.4282(12) 0.0654(10) 0.1129(8) 0.095(5) Uani 0.502(14) 1 d PU C 2
P2A P 0.3603(5) -0.0809(3) 0.2932(2) 0.0349(11) Uani 0.800(7) 1 d PU D 1
F15A F 0.4838(7) -0.0552(6) 0.2865(6) 0.104(4) Uani 0.800(7) 1 d PU D 1
F16A F 0.4188(8) -0.1557(5) 0.2748(4) 0.062(3) Uani 0.800(7) 1 d PU D 1
F17A F 0.3897(10) -0.1171(6) 0.3659(4) 0.088(4) Uani 0.800(7) 1 d PU D 1
F18A F 0.2335(6) -0.1056(5) 0.3002(4) 0.060(2) Uani 0.800(7) 1 d PU D 1
F19A F 0.2999(7) -0.0063(4) 0.3145(4) 0.070(3) Uani 0.800(7) 1 d PU D 1
F20A F 0.3278(6) -0.0436(3) 0.2225(3) 0.0457(19) Uani 0.800(7) 1 d PU D 1
P2B P 0.348(2) -0.0791(15) 0.3186(10) 0.045(5) Uani 0.200(7) 1 d PU D 2
F15B F 0.485(3) -0.100(2) 0.3304(15) 0.055(7) Uani 0.200(7) 1 d PU D 2
F16B F 0.355(3) -0.137(2) 0.2696(15) 0.053(8) Uani 0.200(7) 1 d PU D 2
F17B F 0.335(3) -0.1447(17) 0.3750(15) 0.038(7) Uani 0.200(7) 1 d PU D 2
F18B F 0.211(3) -0.057(2) 0.3096(17) 0.069(9) Uani 0.200(7) 1 d PU D 2
F19B F 0.340(3) -0.0292(18) 0.3730(16) 0.076(8) Uani 0.200(7) 1 d PU D 2
F20B F 0.364(3) -0.0081(18) 0.2708(16) 0.067(8) Uani 0.200(7) 1 d PU D 2
C75 C -0.0268(8) 0.0486(5) 0.8195(4) 0.043(2) Uani 1 1 d . . .
H75A H -0.0936 0.0438 0.7941 0.052 Uiso 1 1 calc R . .
H75B H 0.0424 0.0115 0.8125 0.052 Uiso 1 1 calc R . .
Cl1 Cl 0.0079(2) 0.13706(15) 0.79436(11) 0.0491(6) Uani 1 1 d . . .
Cl2 Cl -0.0653(3) 0.03126(17) 0.89836(13) 0.0744(9) Uani 1 1 d . . .
C76 C 0.1679(16) 0.2861(9) 1.2575(6) 0.069(6) Uani 0.67 1 d P . .
H76A H 0.1489 0.3254 1.2200 0.083 Uiso 0.67 1 calc PR . .
H76B H 0.1054 0.2560 1.2622 0.083 Uiso 0.67 1 calc PR . .
Cl3 Cl 0.3088(4) 0.2302(3) 1.24718(19) 0.0697(13) Uani 0.67 1 d P . .
Cl4 Cl 0.1692(5) 0.3228(3) 1.3198(2) 0.0963(17) Uani 0.67 1 d P . .
C77 C -0.1078(19) 0.4404(12) 1.2853(7) 0.101(8) Uani 0.67 1 d P . .
H77A H -0.0806 0.4841 1.2609 0.121 Uiso 0.67 1 calc PR . .
H77B H -0.0485 0.4168 1.3186 0.121 Uiso 0.67 1 calc PR . .
Cl5 Cl -0.1157(4) 0.3842(3) 1.2398(3) 0.0950(18) Uani 0.67 1 d P . .
Cl6 Cl -0.2468(5) 0.4681(4) 1.3202(3) 0.113(2) Uani 0.67 1 d P . .
C78 C 0.5645(17) 0.3607(12) 0.3737(10) 0.047(6) Uani 0.44 1 d P . .
H78A H 0.5619 0.4129 0.3546 0.056 Uiso 0.44 1 calc PR . .
H78B H 0.6235 0.3310 0.3509 0.056 Uiso 0.44 1 calc PR . .
Cl7 Cl 0.6073(5) 0.3441(3) 0.4536(3) 0.0558(16) Uani 0.44 1 d P . .
Cl8 Cl 0.4227(5) 0.3381(4) 0.3677(2) 0.0602(17) Uani 0.44 1 d P . .

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 0.02821(18) 0.0239(2) 0.01420(16) -0.00662(13) -0.00016(12) -0.00412(14)
F1 0.066(3) 0.028(3) 0.030(3) 0.005(2) 0.001(2) 0.003(3)
F2 0.078(4) 0.046(4) 0.043(3) -0.003(3) 0.023(3) -0.026(3)
F3 0.029(3) 0.081(4) 0.032(3) -0.018(3) -0.011(2) -0.003(3)
F4 0.033(3) 0.069(4) 0.039(3) -0.039(3) 0.000(2) -0.006(2)
N1 0.035(4) 0.022(4) 0.020(3) -0.008(3) 0.004(3) -0.001(3)
N2 0.057(5) 0.037(5) 0.027(4) -0.004(3) 0.005(4) -0.014(4)
N3 0.033(4) 0.059(6) 0.023(4) -0.017(4) -0.004(3) -0.010(4)
N4 0.033(4) 0.018(4) 0.014(3) -0.003(3) 0.001(3) -0.005(3)
N5 0.035(4) 0.026(4) 0.027(4) -0.009(3) -0.003(3) -0.004(3)
N6 0.026(3) 0.023(4) 0.021(3) -0.007(3) 0.001(3) -0.001(3)
N7 0.022(3) 0.031(4) 0.018(3) -0.008(3) -0.001(2) -0.001(3)
N8 0.034(4) 0.030(4) 0.026(4) -0.020(3) 0.002(3) -0.006(3)
C1 0.036(5) 0.026(5) 0.022(4) -0.004(4) 0.002(3) -0.001(4)
C2 0.041(5) 0.028(5) 0.030(5) -0.011(4) 0.004(4) -0.001(4)
C3 0.033(5) 0.035(6) 0.042(5) -0.010(4) 0.008(4) -0.004(4)
C4 0.028(5) 0.036(6) 0.029(5) -0.002(4) -0.001(3) 0.002(4)
C5 0.044(5) 0.026(5) 0.018(4) -0.008(4) -0.007(3) -0.001(4)
C6 0.043(5) 0.027(5) 0.017(4) -0.005(4) 0.000(3) -0.003(4)
C7 0.049(5) 0.031(6) 0.022(4) -0.004(4) 0.002(4) -0.006(4)
C8 0.065(7) 0.041(6) 0.027(5) -0.008(4) 0.009(4) -0.034(5)
C9 0.047(5) 0.030(6) 0.031(5) -0.009(4) 0.011(4) -0.016(4)
C10 0.031(4) 0.033(5) 0.018(4) -0.010(4) -0.002(3) -0.001(4)
C11 0.040(5) 0.016(5) 0.013(4) 0.003(3) -0.001(3) -0.016(4)
C12 0.030(4) 0.036(6) 0.024(4) -0.011(4) -0.002(3) -0.003(4)
C13 0.031(5) 0.055(7) 0.023(4) -0.005(4) -0.004(4) -0.011(4)
C14 0.037(5) 0.055(7) 0.021(4) -0.023(4) 0.001(4) -0.009(4)
C15 0.035(4) 0.020(5) 0.017(4) -0.002(3) -0.002(3) -0.006(4)
C16 0.030(4) 0.021(5) 0.014(4) -0.007(3) -0.001(3) -0.002(3)
C17 0.041(5) 0.035(6) 0.015(4) -0.015(4) -0.003(3) -0.006(4)
C18 0.024(4) 0.030(5) 0.027(4) -0.008(4) 0.003(3) -0.005(4)
C19 0.029(4) 0.039(6) 0.023(4) -0.012(4) -0.004(3) -0.006(4)
C20 0.040(5) 0.026(5) 0.017(4) -0.009(3) -0.002(3) -0.009(4)
C21 0.035(5) 0.045(7) 0.067(7) -0.007(5) 0.020(5) 0.007(5)
C22 0.113(11) 0.141(14) 0.053(8) -0.023(8) 0.032(7) 0.071(10)
C23 0.039(7) 0.055(9) 0.186(15) 0.004(9) 0.021(8) -0.002(6)
C24 0.050(7) 0.047(8) 0.092(9) 0.012(6) 0.012(6) 0.016(5)
C25 0.023(4) 0.055(7) 0.040(5) -0.024(5) 0.001(4) 0.000(4)
C26 0.041(6) 0.137(12) 0.030(6) -0.011(7) 0.012(4) 0.008(6)
C27 0.046(7) 0.099(12) 0.183(15) -0.101(11) 0.029(8) -0.002(7)
C28 0.030(5) 0.086(9) 0.040(6) -0.024(6) 0.004(4) -0.003(5)
C29 0.024(4) 0.034(5) 0.016(4) -0.017(4) 0.000(3) 0.007(4)
C30 0.047(5) 0.024(5) 0.026(4) -0.003(4) 0.002(4) -0.006(4)
C31 0.046(5) 0.020(5) 0.021(4) -0.005(3) 0.001(4) -0.003(4)
C32 0.039(5) 0.024(5) 0.018(4) -0.003(3) -0.006(3) 0.004(4)
C33 0.031(5) 0.043(6) 0.020(4) -0.008(4) -0.005(3) -0.007(4)
C34 0.044(5) 0.043(6) 0.025(5) -0.018(4) 0.002(4) -0.013(4)
C35 0.026(4) 0.031(5) 0.024(4) -0.011(4) -0.001(3) -0.005(4)
C36 0.048(5) 0.034(6) 0.027(5) -0.002(4) -0.007(4) -0.016(4)
C37 0.060(6) 0.025(5) 0.027(5) -0.015(4) 0.002(4) -0.006(4)
Ir2 0.02122(17) 0.0231(2) 0.01964(17) -0.00384(13) -0.00283(12) -0.00032(13)
F5 0.039(3) 0.050(4) 0.024(3) 0.000(2) -0.004(2) -0.011(2)
F6 0.036(3) 0.047(4) 0.039(3) 0.001(2) 0.005(2) -0.014(2)
F7 0.032(3) 0.037(3) 0.046(3) -0.003(2) 0.002(2) 0.009(2)
F8 0.055(3) 0.047(4) 0.048(3) -0.025(3) 0.001(2) -0.005(3)
N9 0.031(4) 0.021(4) 0.018(3) -0.005(3) 0.003(3) -0.004(3)
N10 0.037(4) 0.028(4) 0.017(3) -0.003(3) 0.004(3) 0.000(3)
N11 0.037(4) 0.024(4) 0.041(4) -0.007(3) 0.006(3) 0.003(3)
N12 0.031(4) 0.029(4) 0.023(4) -0.004(3) -0.003(3) -0.003(3)
N13 0.029(4) 0.020(4) 0.030(4) -0.006(3) 0.001(3) 0.012(3)
N14 0.020(3) 0.027(4) 0.036(4) -0.004(3) -0.005(3) 0.005(3)
N15 0.028(4) 0.031(4) 0.021(3) -0.007(3) -0.006(3) -0.004(3)
N16 0.026(3) 0.027(4) 0.018(3) -0.002(3) -0.003(3) -0.002(3)
C38 0.031(4) 0.017(5) 0.023(4) 0.000(3) -0.003(3) 0.000(3)
C39 0.026(4) 0.036(6) 0.029(5) -0.011(4) -0.001(3) -0.005(4)
C40 0.031(4) 0.028(5) 0.024(4) -0.010(4) -0.006(3) 0.001(4)
C41 0.022(4) 0.031(5) 0.023(4) -0.011(4) 0.000(3) 0.004(4)
C42 0.025(4) 0.021(5) 0.017(4) -0.001(3) 0.000(3) 0.006(3)
C43 0.030(4) 0.023(5) 0.020(4) -0.004(3) 0.005(3) 0.001(4)
C44 0.021(4) 0.030(5) 0.022(4) -0.007(4) -0.001(3) 0.002(4)
C45 0.031(5) 0.033(6) 0.037(5) -0.015(4) 0.015(4) -0.012(4)
C46 0.021(4) 0.026(5) 0.025(4) -0.003(4) -0.001(3) 0.001(3)
C47 0.027(4) 0.022(5) 0.024(4) -0.013(4) -0.002(3) 0.003(3)
C48 0.038(5) 0.031(5) 0.015(4) -0.002(3) 0.009(3) -0.004(4)
C49 0.025(4) 0.027(5) 0.017(4) 0.000(3) 0.003(3) 0.004(3)
C50 0.031(5) 0.030(5) 0.025(4) 0.005(4) 0.006(3) 0.002(4)
C51 0.041(5) 0.035(6) 0.027(5) -0.012(4) 0.005(4) -0.001(4)
C52 0.031(4) 0.025(5) 0.019(4) -0.004(3) 0.005(3) -0.004(4)
C53 0.036(5) 0.031(5) 0.020(4) -0.007(4) -0.006(3) -0.004(4)
C54 0.040(5) 0.047(7) 0.046(6) -0.025(5) 0.005(4) -0.012(5)
C55 0.032(5) 0.066(8) 0.044(6) -0.021(5) 0.008(4) -0.016(5)
C56 0.023(4) 0.059(7) 0.045(6) -0.018(5) -0.002(4) -0.003(4)
C57 0.034(5) 0.037(6) 0.028(5) -0.005(4) -0.010(4) 0.001(4)
C58 0.029(5) 0.040(6) 0.027(5) -0.013(4) -0.007(3) 0.006(4)
C59A 0.034(7) 0.064(10) 0.043(7) -0.004(7) -0.014(5) -0.011(6)
C60A 0.027(6) 0.088(12) 0.040(7) -0.036(7) -0.005(5) -0.005(6)
C61A 0.028(6) 0.052(9) 0.060(9) -0.024(7) -0.008(6) 0.003(6)
C59B 0.029(17) 0.07(2) 0.06(2) -0.033(18) 0.000(15) 0.007(16)
C60B 0.014(14) 0.07(2) 0.042(18) -0.016(16) -0.008(13) -0.017(15)
C61B 0.054(19) 0.05(2) 0.045(18) -0.022(17) -0.021(15) 0.038(17)
C62A 0.045(9) 0.056(12) 0.045(10) -0.016(8) 0.001(8) -0.018(8)
C63A 0.051(11) 0.054(15) 0.051(11) -0.019(10) -0.009(9) -0.024(12)
C64A 0.065(11) 0.052(14) 0.050(13) -0.014(9) 0.012(9) -0.029(10)
C65A 0.058(11) 0.087(15) 0.041(10) -0.013(9) -0.010(8) -0.033(10)
C62B 0.040(10) 0.065(14) 0.050(13) -0.029(11) -0.006(10) -0.021(11)
C63B 0.052(16) 0.08(2) 0.074(19) -0.044(17) -0.015(16) -0.02(2)
C64B 0.041(13) 0.051(18) 0.055(17) -0.009(13) 0.002(12) -0.033(13)
C65B 0.032(13) 0.058(19) 0.09(2) -0.019(15) -0.013(12) -0.015(12)
C66 0.026(4) 0.040(6) 0.025(4) -0.003(4) 0.004(3) -0.007(4)
C67 0.024(5) 0.034(6) 0.057(6) -0.007(5) 0.009(4) 0.001(4)
C68 0.025(5) 0.031(6) 0.054(6) -0.005(5) 0.003(4) 0.006(4)
C69 0.032(5) 0.034(6) 0.034(5) 0.000(4) -0.012(4) -0.001(4)
C70 0.040(5) 0.030(5) 0.013(4) 0.007(3) -0.008(3) -0.006(4)
C71 0.045(5) 0.033(6) 0.018(4) 0.002(4) -0.002(4) -0.007(4)
C72 0.035(5) 0.031(5) 0.024(4) -0.004(4) -0.012(4) -0.009(4)
C73 0.039(5) 0.040(6) 0.037(5) -0.016(4) 0.002(4) 0.004(4)
C74 0.033(5) 0.033(5) 0.026(4) -0.007(4) 0.003(3) -0.006(4)
P1 0.0282(12) 0.0633(19) 0.0283(12) -0.0011(12) -0.0050(9) -0.0012(12)
F9 0.103(5) 0.051(4) 0.059(4) 0.000(3) -0.020(3) 0.021(4)
F12 0.123(6) 0.066(5) 0.057(4) 0.020(3) -0.022(4) -0.042(4)
F10A 0.028(7) 0.190(17) 0.081(12) 0.001(12) -0.004(7) -0.010(9)
F11A 0.107(13) 0.088(10) 0.030(7) -0.023(6) -0.004(7) 0.043(10)
F13A 0.042(7) 0.061(9) 0.065(9) -0.003(7) 0.005(6) -0.013(6)
F14A 0.108(13) 0.068(9) 0.036(7) -0.011(6) -0.019(7) -0.032(9)
F10B 0.073(10) 0.167(14) 0.060(9) -0.055(9) 0.037(8) -0.033(9)
F11B 0.080(11) 0.074(10) 0.082(12) 0.022(9) -0.055(9) -0.033(9)
F13B 0.056(9) 0.052(9) 0.072(9) 0.011(7) 0.039(7) 0.012(7)
F14B 0.040(8) 0.173(14) 0.083(11) -0.069(10) -0.024(7) 0.004(8)
P2A 0.0271(19) 0.039(2) 0.036(3) -0.009(2) -0.009(2) 0.0041(15)
F15A 0.036(5) 0.101(8) 0.166(10) 0.001(7) -0.022(5) -0.022(5)
F16A 0.064(6) 0.047(5) 0.059(5) -0.006(4) 0.005(5) 0.022(4)
F17A 0.105(9) 0.091(9) 0.045(5) -0.004(6) -0.037(6) 0.032(6)
F18A 0.043(4) 0.064(6) 0.069(5) 0.006(5) 0.002(4) -0.021(4)
F19A 0.084(6) 0.059(6) 0.066(6) -0.039(4) -0.030(4) 0.027(4)
F20A 0.074(5) 0.032(4) 0.026(3) 0.004(3) 0.006(3) -0.007(3)
P2B 0.034(8) 0.047(8) 0.048(10) -0.006(9) -0.018(9) 0.002(6)
F15B 0.044(13) 0.073(16) 0.044(14) -0.014(12) -0.019(12) 0.000(13)
F16B 0.034(14) 0.071(17) 0.047(14) 0.003(14) -0.012(13) -0.005(14)
F17B 0.060(18) 0.028(16) 0.031(14) -0.009(11) -0.016(13) -0.014(12)
F18B 0.064(16) 0.072(19) 0.068(16) -0.002(16) -0.011(13) -0.016(16)
F19B 0.085(17) 0.063(17) 0.078(17) -0.011(15) 0.002(14) -0.016(14)
F20B 0.050(13) 0.056(14) 0.076(15) 0.021(13) 0.008(12) -0.001(12)
C75 0.039(5) 0.051(7) 0.036(5) -0.008(5) -0.005(4) 0.000(5)
Cl1 0.0468(14) 0.0622(18) 0.0388(13) -0.0105(12) -0.0031(10) -0.0106(12)
Cl2 0.083(2) 0.070(2) 0.0575(18) -0.0049(15) 0.0351(15) 0.0019(16)
C76 0.151(17) 0.072(13) 0.011(7) -0.006(7) 0.009(8) -0.087(12)
Cl3 0.069(3) 0.087(4) 0.055(3) -0.013(2) -0.023(2) -0.017(2)
Cl4 0.130(4) 0.085(4) 0.082(4) -0.039(3) -0.024(3) -0.014(3)
C77 0.16(2) 0.13(2) 0.031(10) -0.021(11) -0.010(11) -0.068(16)
Cl5 0.087(3) 0.103(5) 0.110(4) -0.059(4) -0.029(3) -0.008(3)
Cl6 0.080(4) 0.190(7) 0.084(4) -0.060(4) 0.024(3) -0.034(4)
C78 0.047(13) 0.039(15) 0.055(14) -0.013(11) -0.002(10) -0.007(10)
Cl7 0.061(3) 0.060(4) 0.049(3) -0.029(3) -0.012(3) 0.004(3)
Cl8 0.045(3) 0.097(5) 0.040(3) -0.015(3) 0.005(2) -0.017(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 C10 2.047(8) . ?
Ir1 N1 2.057(6) . ?
Ir1 C11 2.059(7) . ?
Ir1 N4 2.074(6) . ?
Ir1 C29 2.111(8) . ?
Ir1 C35 2.113(7) . ?
F1 C7 1.349(9) . ?
F2 C8 1.360(9) . ?
F3 C13 1.354(8) . ?
F4 C14 1.363(9) . ?
N1 C1 1.344(9) . ?
N1 C5 1.390(10) . ?
N2 C7 1.319(10) . ?
N2 C8 1.324(11) . ?
N3 C14 1.300(10) . ?
N3 C13 1.327(10) . ?
N4 C20 1.348(9) . ?
N4 C16 1.372(8) . ?
N5 C29 1.385(10) . ?
N5 C30 1.390(10) . ?
N5 C36 1.476(9) . ?
N6 C29 1.365(9) . ?
N6 C31 1.377(10) . ?
N6 C32 1.455(9) . ?
N7 C35 1.356(9) . ?
N7 C33 1.394(9) . ?
N7 C32 1.454(9) . ?
N8 C35 1.367(9) . ?
N8 C34 1.412(9) . ?
N8 C37 1.461(10) . ?
C1 C2 1.390(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.410(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(11) . ?
C3 C21 1.535(11) . ?
C4 C5 1.396(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.466(11) . ?
C6 C7 1.395(11) . ?
C6 C10 1.420(10) . ?
C8 C9 1.383(12) . ?
C9 C10 1.416(11) . ?
C9 H9 0.9500 . ?
C11 C12 1.394(10) . ?
C11 C15 1.417(10) . ?
C12 C13 1.378(10) . ?
C12 H12 0.9500 . ?
C14 C15 1.394(10) . ?
C15 C16 1.476(10) . ?
C16 C17 1.384(10) . ?
C17 C18 1.411(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(10) . ?
C18 C25 1.537(10) . ?
C19 C20 1.383(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C23 1.519(15) . ?
C21 C24 1.523(13) . ?
C21 C22 1.561(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.522(11) . ?
C25 C27 1.527(14) . ?
C25 C26 1.541(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.349(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.321(11) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Ir2 C47 2.062(8) . ?
Ir2 C48 2.063(8) . ?
Ir2 N9 2.064(6) . ?
Ir2 N12 2.080(6) . ?
Ir2 C66 2.108(8) . ?
Ir2 C72 2.132(8) . ?
F5 C44 1.351(8) . ?
F6 C45 1.374(9) . ?
F7 C50 1.362(8) . ?
F8 C51 1.368(9) . ?
N9 C38 1.348(9) . ?
N9 C42 1.386(9) . ?
N10 C44 1.316(10) . ?
N10 C45 1.333(10) . ?
N11 C51 1.319(10) . ?
N11 C50 1.322(10) . ?
N12 C53 1.363(10) . ?
N12 C57 1.364(9) . ?
N13 C66 1.372(10) . ?
N13 C67 1.378(10) . ?
N13 C73 1.475(9) . ?
N14 C66 1.363(10) . ?
N14 C68 1.376(10) . ?
N14 C69 1.460(10) . ?
N15 C72 1.353(9) . ?
N15 C70 1.390(9) . ?
N15 C69 1.452(9) . ?
N16 C72 1.372(9) . ?
N16 C71 1.391(9) . ?
N16 C74 1.463(9) . ?
C38 C39 1.384(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.411(11) . ?
C40 C58 1.540(10) . ?
C41 C42 1.401(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.473(11) . ?
C43 C44 1.384(10) . ?
C43 C47 1.420(10) . ?
C45 C46 1.365(11) . ?
C46 C47 1.394(10) . ?
C46 H46 0.9500 . ?
C48 C49 1.403(10) . ?
C48 C52 1.441(11) . ?
C49 C50 1.362(11) . ?
C49 H49 0.9500 . ?
C51 C52 1.392(11) . ?
C52 C53 1.471(10) . ?
C53 C54 1.391(11) . ?
C54 C55 1.379(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(12) . ?
C55 C62A 1.56(2) . ?
C55 C62B 1.60(3) . ?
C56 C57 1.400(11) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C60A 1.520(13) . ?
C58 C59A 1.525(15) . ?
C58 C61B 1.53(4) . ?
C58 C61A 1.548(14) . ?
C58 C60B 1.56(4) . ?
C58 C59B 1.57(3) . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62A C64A 1.534(16) . ?
C62A C65A 1.554(16) . ?
C62A C63A 1.556(17) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C62B C65B 1.543(18) . ?
C62B C64B 1.544(19) . ?
C62B C63B 1.549(19) . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C67 C68 1.344(12) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.326(11) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
P1 F10A 1.517(13) . ?
P1 F11B 1.560(12) . ?
P1 F13B 1.573(11) . ?
P1 F14B 1.584(12) . ?
P1 F14A 1.585(11) . ?
P1 F10B 1.598(13) . ?
P1 F12 1.600(7) . ?
P1 F9 1.606(7) . ?
P1 F13A 1.617(11) . ?
P1 F11A 1.630(14) . ?
P2A F15A 1.578(10) . ?
P2A F16A 1.581(9) . ?
P2A F20A 1.590(7) . ?
P2A F18A 1.606(9) . ?
P2A F19A 1.610(9) . ?
P2A F17A 1.617(10) . ?
P2B F15B 1.56(4) . ?
P2B F18B 1.56(4) . ?
P2B F20B 1.57(4) . ?
P2B F17B 1.59(4) . ?
P2B F19B 1.66(4) . ?
P2B F16B 1.67(4) . ?
C75 Cl2 1.748(9) . ?
C75 Cl1 1.778(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 Cl4 1.654(13) . ?
C76 Cl3 1.798(19) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 Cl5 1.620(18) . ?
C77 Cl6 1.78(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 Cl8 1.78(2) . ?
C78 Cl7 1.78(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Ir1 N1 79.4(3) . . ?
C10 Ir1 C11 83.1(3) . . ?
N1 Ir1 C11 94.4(3) . . ?
C10 Ir1 N4 93.3(3) . . ?
N1 Ir1 N4 171.0(2) . . ?
C11 Ir1 N4 79.5(3) . . ?
C10 Ir1 C29 173.8(3) . . ?
N1 Ir1 C29 96.4(3) . . ?
C11 Ir1 C29 92.8(3) . . ?
N4 Ir1 C29 90.5(2) . . ?
C10 Ir1 C35 100.5(3) . . ?
N1 Ir1 C35 91.3(3) . . ?
C11 Ir1 C35 173.8(3) . . ?
N4 Ir1 C35 95.1(2) . . ?
C29 Ir1 C35 84.1(3) . . ?
C1 N1 C5 118.5(6) . . ?
C1 N1 Ir1 124.9(5) . . ?
C5 N1 Ir1 116.6(5) . . ?
C7 N2 C8 114.0(8) . . ?
C14 N3 C13 113.9(7) . . ?
C20 N4 C16 117.6(6) . . ?
C20 N4 Ir1 125.6(5) . . ?
C16 N4 Ir1 116.6(5) . . ?
C29 N5 C30 110.8(6) . . ?
C29 N5 C36 126.0(7) . . ?
C30 N5 C36 123.0(7) . . ?
C29 N6 C31 112.5(7) . . ?
C29 N6 C32 123.7(7) . . ?
C31 N6 C32 123.7(6) . . ?
C35 N7 C33 111.0(7) . . ?
C35 N7 C32 125.1(6) . . ?
C33 N7 C32 123.9(6) . . ?
C35 N8 C34 110.2(7) . . ?
C35 N8 C37 126.7(6) . . ?
C34 N8 C37 123.1(6) . . ?
N1 C1 C2 123.7(8) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 116.3(7) . . ?
C4 C3 C21 123.5(8) . . ?
C2 C3 C21 120.2(8) . . ?
C5 C4 C3 122.4(8) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
N1 C5 C4 119.4(7) . . ?
N1 C5 C6 112.7(7) . . ?
C4 C5 C6 127.9(8) . . ?
C7 C6 C10 118.5(8) . . ?
C7 C6 C5 125.7(7) . . ?
C10 C6 C5 115.8(7) . . ?
N2 C7 F1 113.0(8) . . ?
N2 C7 C6 126.4(8) . . ?
F1 C7 C6 120.7(7) . . ?
N2 C8 F2 114.3(8) . . ?
N2 C8 C9 127.2(8) . . ?
F2 C8 C9 118.5(9) . . ?
C8 C9 C10 118.2(8) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C9 C10 C6 115.7(8) . . ?
C9 C10 Ir1 130.1(6) . . ?
C6 C10 Ir1 113.7(6) . . ?
C12 C11 C15 116.4(6) . . ?
C12 C11 Ir1 130.2(6) . . ?
C15 C11 Ir1 113.3(5) . . ?
C13 C12 C11 118.5(7) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
N3 C13 F3 113.9(7) . . ?
N3 C13 C12 126.5(7) . . ?
F3 C13 C12 119.6(7) . . ?
N3 C14 F4 113.0(6) . . ?
N3 C14 C15 127.3(7) . . ?
F4 C14 C15 119.7(7) . . ?
C14 C15 C11 117.0(7) . . ?
C14 C15 C16 126.5(7) . . ?
C11 C15 C16 116.3(6) . . ?
N4 C16 C17 120.8(6) . . ?
N4 C16 C15 113.1(6) . . ?
C17 C16 C15 125.9(6) . . ?
C16 C17 C18 121.7(7) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 116.2(7) . . ?
C19 C18 C25 123.3(7) . . ?
C17 C18 C25 120.5(7) . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N4 C20 C19 123.9(7) . . ?
N4 C20 H20 118.0 . . ?
C19 C20 H20 118.0 . . ?
C23 C21 C24 110.0(9) . . ?
C23 C21 C3 109.1(9) . . ?
C24 C21 C3 111.4(8) . . ?
C23 C21 C22 110.7(10) . . ?
C24 C21 C22 108.4(10) . . ?
C3 C21 C22 107.1(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C27 109.8(8) . . ?
C28 C25 C18 110.8(7) . . ?
C27 C25 C18 109.5(8) . . ?
C28 C25 C26 109.3(8) . . ?
C27 C25 C26 109.3(9) . . ?
C18 C25 C26 108.2(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 N5 102.9(7) . . ?
N6 C29 Ir1 124.2(6) . . ?
N5 C29 Ir1 132.7(5) . . ?
C31 C30 N5 107.1(8) . . ?
C31 C30 H30 126.4 . . ?
N5 C30 H30 126.4 . . ?
C30 C31 N6 106.6(7) . . ?
C30 C31 H31 126.7 . . ?
N6 C31 H31 126.7 . . ?
N6 C32 N7 111.1(6) . . ?
N6 C32 H32A 109.4 . . ?
N7 C32 H32A 109.4 . . ?
N6 C32 H32B 109.4 . . ?
N7 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 N7 107.5(7) . . ?
C34 C33 H33 126.2 . . ?
N7 C33 H33 126.2 . . ?
C33 C34 N8 106.9(7) . . ?
C33 C34 H34 126.6 . . ?
N8 C34 H34 126.6 . . ?
N7 C35 N8 104.4(6) . . ?
N7 C35 Ir1 123.5(6) . . ?
N8 C35 Ir1 132.1(6) . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C47 Ir2 C48 84.4(3) . . ?
C47 Ir2 N9 80.1(3) . . ?
C48 Ir2 N9 92.2(3) . . ?
C47 Ir2 N12 91.4(3) . . ?
C48 Ir2 N12 79.0(3) . . ?
N9 Ir2 N12 168.4(3) . . ?
C47 Ir2 C66 98.6(3) . . ?
C48 Ir2 C66 175.2(3) . . ?
N9 Ir2 C66 92.0(3) . . ?
N12 Ir2 C66 97.1(3) . . ?
C47 Ir2 C72 175.6(3) . . ?
C48 Ir2 C72 93.3(3) . . ?
N9 Ir2 C72 96.2(3) . . ?
N12 Ir2 C72 91.9(3) . . ?
C66 Ir2 C72 83.9(3) . . ?
C38 N9 C42 118.6(6) . . ?
C38 N9 Ir2 125.6(5) . . ?
C42 N9 Ir2 115.3(5) . . ?
C44 N10 C45 113.9(7) . . ?
C51 N11 C50 113.7(7) . . ?
C53 N12 C57 118.5(7) . . ?
C53 N12 Ir2 118.1(5) . . ?
C57 N12 Ir2 123.4(5) . . ?
C66 N13 C67 111.3(7) . . ?
C66 N13 C73 126.2(6) . . ?
C67 N13 C73 122.5(7) . . ?
C66 N14 C68 112.2(7) . . ?
C66 N14 C69 123.6(7) . . ?
C68 N14 C69 124.2(7) . . ?
C72 N15 C70 111.4(6) . . ?
C72 N15 C69 123.9(7) . . ?
C70 N15 C69 124.5(6) . . ?
C72 N16 C71 110.2(6) . . ?
C72 N16 C74 126.9(6) . . ?
C71 N16 C74 122.9(6) . . ?
N9 C38 C39 123.2(7) . . ?
N9 C38 H38 118.4 . . ?
C39 C38 H38 118.4 . . ?
C38 C39 C40 120.2(8) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 116.5(7) . . ?
C39 C40 C58 122.3(8) . . ?
C41 C40 C58 121.1(7) . . ?
C42 C41 C40 121.9(7) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
N9 C42 C41 119.2(7) . . ?
N9 C42 C43 113.4(6) . . ?
C41 C42 C43 127.4(7) . . ?
C44 C43 C47 117.5(7) . . ?
C44 C43 C42 126.2(7) . . ?
C47 C43 C42 116.3(7) . . ?
N10 C44 F5 113.2(7) . . ?
N10 C44 C43 126.0(7) . . ?
F5 C44 C43 120.8(7) . . ?
N10 C45 C46 127.9(8) . . ?
N10 C45 F6 113.0(7) . . ?
C46 C45 F6 119.1(7) . . ?
C45 C46 C47 116.8(7) . . ?
C45 C46 H46 121.6 . . ?
C47 C46 H46 121.6 . . ?
C46 C47 C43 117.8(7) . . ?
C46 C47 Ir2 129.2(5) . . ?
C43 C47 Ir2 112.9(6) . . ?
C49 C48 C52 116.3(7) . . ?
C49 C48 Ir2 130.5(6) . . ?
C52 C48 Ir2 113.1(5) . . ?
C50 C49 C48 118.1(8) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
N11 C50 F7 113.3(7) . . ?
N11 C50 C49 128.0(7) . . ?
F7 C50 C49 118.7(8) . . ?
N11 C51 F8 113.0(7) . . ?
N11 C51 C52 126.8(8) . . ?
F8 C51 C52 120.1(7) . . ?
C51 C52 C48 116.8(7) . . ?
C51 C52 C53 126.3(7) . . ?
C48 C52 C53 116.8(7) . . ?
N12 C53 C54 121.5(7) . . ?
N12 C53 C52 112.2(6) . . ?
C54 C53 C52 126.0(8) . . ?
C55 C54 C53 121.4(8) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 116.3(8) . . ?
C54 C55 C62A 126.7(10) . . ?
C56 C55 C62A 116.3(9) . . ?
C54 C55 C62B 112.7(11) . . ?
C56 C55 C62B 128.2(11) . . ?
C55 C56 C57 121.8(8) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
N12 C57 C56 120.4(8) . . ?
N12 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C60A C58 C59A 110.7(9) . . ?
C60A C58 C61B 48.3(14) . . ?
C59A C58 C61B 131.7(18) . . ?
C60A C58 C40 109.0(7) . . ?
C59A C58 C40 112.1(7) . . ?
C61B C58 C40 115.9(17) . . ?
C60A C58 C61A 109.9(9) . . ?
C59A C58 C61A 108.3(8) . . ?
C61B C58 C61A 62.1(15) . . ?
C40 C58 C61A 106.7(7) . . ?
C60A C58 C60B 62.4(14) . . ?
C59A C58 C60B 52.5(14) . . ?
C61B C58 C60B 105(2) . . ?
C40 C58 C60B 109.5(13) . . ?
C61A C58 C60B 143.4(13) . . ?
C60A C58 C59B 143.4(15) . . ?
C59A C58 C59B 56.4(18) . . ?
C61B C58 C59B 111(2) . . ?
C40 C58 C59B 107.5(14) . . ?
C61A C58 C59B 55.4(18) . . ?
C60B C58 C59B 108(2) . . ?
C58 C59A H59A 109.5 . . ?
C58 C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C58 C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C58 C60A H60A 109.5 . . ?
C58 C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C58 C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C58 C61A H61A 109.5 . . ?
C58 C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C58 C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C58 C59B H59D 109.5 . . ?
C58 C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58 C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C58 C60B H60D 109.5 . . ?
C58 C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C58 C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C58 C61B H61D 109.5 . . ?
C58 C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C58 C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C64A C62A C65A 107.4(15) . . ?
C64A C62A C63A 107.5(19) . . ?
C65A C62A C63A 109.2(17) . . ?
C64A C62A C55 108.2(14) . . ?
C65A C62A C55 113.1(13) . . ?
C63A C62A C55 111.3(19) . . ?
C62A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C62A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C62A C64A H64A 109.5 . . ?
C62A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C62A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62A C65A H65A 109.5 . . ?
C62A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C62A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C65B C62B C64B 110(2) . . ?
C65B C62B C63B 115(3) . . ?
C64B C62B C63B 109(3) . . ?
C65B C62B C55 118.3(18) . . ?
C64B C62B C55 103(2) . . ?
C63B C62B C55 101(3) . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C62B C64B H64D 109.5 . . ?
C62B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C62B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C62B C65B H65D 109.5 . . ?
C62B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C62B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
N14 C66 N13 102.9(7) . . ?
N14 C66 Ir2 124.0(6) . . ?
N13 C66 Ir2 132.9(6) . . ?
C68 C67 N13 107.2(8) . . ?
C68 C67 H67 126.4 . . ?
N13 C67 H67 126.4 . . ?
C67 C68 N14 106.4(8) . . ?
C67 C68 H68 126.8 . . ?
N14 C68 H68 126.8 . . ?
N15 C69 N14 110.2(6) . . ?
N15 C69 H69A 109.6 . . ?
N14 C69 H69A 109.6 . . ?
N15 C69 H69B 109.6 . . ?
N14 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
C71 C70 N15 106.7(7) . . ?
C71 C70 H70 126.6 . . ?
N15 C70 H70 126.6 . . ?
C70 C71 N16 107.6(7) . . ?
C70 C71 H71 126.2 . . ?
N16 C71 H71 126.2 . . ?
N15 C72 N16 104.0(7) . . ?
N15 C72 Ir2 123.4(6) . . ?
N16 C72 Ir2 132.5(5) . . ?
N13 C73 H73A 109.5 . . ?
N13 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N13 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N16 C74 H74A 109.5 . . ?
N16 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N16 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
F10A P1 F11B 127.0(11) . . ?
F10A P1 F13B 136.9(11) . . ?
F11B P1 F13B 94.7(10) . . ?
F10A P1 F14B 50.0(8) . . ?
F11B P1 F14B 176.9(10) . . ?
F13B P1 F14B 88.1(8) . . ?
F10A P1 F14A 92.2(10) . . ?
F11B P1 F14A 140.8(10) . . ?
F13B P1 F14A 46.8(7) . . ?
F11B P1 F10B 90.0(9) . . ?
F13B P1 F10B 175.3(9) . . ?
F14B P1 F10B 87.2(8) . . ?
F14A P1 F10B 128.7(9) . . ?
F10A P1 F12 89.4(8) . . ?
F11B P1 F12 86.4(6) . . ?
F13B P1 F12 81.9(5) . . ?
F14B P1 F12 92.8(7) . . ?
F14A P1 F12 93.5(6) . . ?
F10B P1 F12 97.7(8) . . ?
F10A P1 F9 94.5(8) . . ?
F11B P1 F9 90.5(6) . . ?
F13B P1 F9 95.8(5) . . ?
F14B P1 F9 90.5(7) . . ?
F14A P1 F9 87.3(5) . . ?
F10B P1 F9 84.9(7) . . ?
F12 P1 F9 176.0(4) . . ?
F10A P1 F13A 177.3(10) . . ?
F11B P1 F13A 52.3(8) . . ?
F14B P1 F13A 130.7(8) . . ?
F14A P1 F13A 88.6(8) . . ?
F10B P1 F13A 140.0(8) . . ?
F12 P1 F13A 93.1(5) . . ?
F9 P1 F13A 82.9(5) . . ?
F10A P1 F11A 91.9(10) . . ?
F13B P1 F11A 129.8(9) . . ?
F14B P1 F11A 141.8(9) . . ?
F14A P1 F11A 175.3(9) . . ?
F10B P1 F11A 54.8(7) . . ?
F12 P1 F11A 88.8(6) . . ?
F9 P1 F11A 90.2(6) . . ?
F13A P1 F11A 87.2(8) . . ?
F15A P2A F16A 90.5(6) . . ?
F15A P2A F20A 91.0(6) . . ?
F16A P2A F20A 91.9(5) . . ?
F15A P2A F18A 178.9(6) . . ?
F16A P2A F18A 90.6(6) . . ?
F20A P2A F18A 88.8(5) . . ?
F15A P2A F19A 90.3(6) . . ?
F16A P2A F19A 178.0(6) . . ?
F20A P2A F19A 89.9(5) . . ?
F18A P2A F19A 88.6(5) . . ?
F15A P2A F17A 89.8(6) . . ?
F16A P2A F17A 89.7(6) . . ?
F20A P2A F17A 178.1(6) . . ?
F18A P2A F17A 90.4(6) . . ?
F19A P2A F17A 88.4(6) . . ?
F15B P2B F18B 177(2) . . ?
F15B P2B F20B 91(2) . . ?
F18B P2B F20B 90(2) . . ?
F15B P2B F17B 88(2) . . ?
F18B P2B F17B 92(2) . . ?
F20B P2B F17B 171(3) . . ?
F15B P2B F19B 88.1(19) . . ?
F18B P2B F19B 89(2) . . ?
F20B P2B F19B 86(2) . . ?
F17B P2B F19B 85.2(19) . . ?
F15B P2B F16B 91.7(19) . . ?
F18B P2B F16B 91(2) . . ?
F20B P2B F16B 99(2) . . ?
F17B P2B F16B 89(2) . . ?
F19B P2B F16B 174(2) . . ?
Cl2 C75 Cl1 112.4(5) . . ?
Cl2 C75 H75A 109.1 . . ?
Cl1 C75 H75A 109.1 . . ?
Cl2 C75 H75B 109.1 . . ?
Cl1 C75 H75B 109.1 . . ?
H75A C75 H75B 107.9 . . ?
Cl4 C76 Cl3 111.2(9) . . ?
Cl4 C76 H76A 109.4 . . ?
Cl3 C76 H76A 109.4 . . ?
Cl4 C76 H76B 109.4 . . ?
Cl3 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
Cl5 C77 Cl6 112.2(11) . . ?
Cl5 C77 H77A 109.2 . . ?
Cl6 C77 H77A 109.2 . . ?
Cl5 C77 H77B 109.2 . . ?
Cl6 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
Cl8 C78 Cl7 109.9(12) . . ?
Cl8 C78 H78A 109.7 . . ?
Cl7 C78 H78A 109.7 . . ?
Cl8 C78 H78B 109.7 . . ?
Cl7 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Ir1 N1 C1 -169.9(6) . . . . ?
C11 Ir1 N1 C1 108.0(6) . . . . ?
C29 Ir1 N1 C1 14.8(6) . . . . ?
C35 Ir1 N1 C1 -69.5(6) . . . . ?
C10 Ir1 N1 C5 9.7(5) . . . . ?
C11 Ir1 N1 C5 -72.4(5) . . . . ?
C29 Ir1 N1 C5 -165.7(5) . . . . ?
C35 Ir1 N1 C5 110.1(6) . . . . ?
C10 Ir1 N4 C20 84.0(6) . . . . ?
C11 Ir1 N4 C20 166.3(7) . . . . ?
C29 Ir1 N4 C20 -101.0(6) . . . . ?
C35 Ir1 N4 C20 -16.9(7) . . . . ?
C10 Ir1 N4 C16 -90.9(6) . . . . ?
C11 Ir1 N4 C16 -8.5(5) . . . . ?
C29 Ir1 N4 C16 84.2(6) . . . . ?
C35 Ir1 N4 C16 168.3(6) . . . . ?
C5 N1 C1 C2 4.1(11) . . . . ?
Ir1 N1 C1 C2 -176.4(6) . . . . ?
N1 C1 C2 C3 -0.8(12) . . . . ?
C1 C2 C3 C4 -2.1(12) . . . . ?
C1 C2 C3 C21 178.4(8) . . . . ?
C2 C3 C4 C5 1.7(12) . . . . ?
C21 C3 C4 C5 -178.9(8) . . . . ?
C1 N1 C5 C4 -4.4(10) . . . . ?
Ir1 N1 C5 C4 176.0(5) . . . . ?
C1 N1 C5 C6 174.1(6) . . . . ?
Ir1 N1 C5 C6 -5.4(8) . . . . ?
C3 C4 C5 N1 1.6(12) . . . . ?
C3 C4 C5 C6 -176.7(8) . . . . ?
N1 C5 C6 C7 177.6(7) . . . . ?
C4 C5 C6 C7 -4.0(13) . . . . ?
N1 C5 C6 C10 -4.9(9) . . . . ?
C4 C5 C6 C10 173.5(8) . . . . ?
C8 N2 C7 F1 179.8(7) . . . . ?
C8 N2 C7 C6 -0.4(12) . . . . ?
C10 C6 C7 N2 -1.7(12) . . . . ?
C5 C6 C7 N2 175.7(8) . . . . ?
C10 C6 C7 F1 178.2(7) . . . . ?
C5 C6 C7 F1 -4.4(12) . . . . ?
C7 N2 C8 F2 -179.2(7) . . . . ?
C7 N2 C8 C9 1.3(13) . . . . ?
N2 C8 C9 C10 -0.1(13) . . . . ?
F2 C8 C9 C10 -179.6(7) . . . . ?
C8 C9 C10 C6 -1.9(11) . . . . ?
C8 C9 C10 Ir1 168.7(6) . . . . ?
C7 C6 C10 C9 2.7(10) . . . . ?
C5 C6 C10 C9 -175.0(7) . . . . ?
C7 C6 C10 Ir1 -169.5(6) . . . . ?
C5 C6 C10 Ir1 12.9(8) . . . . ?
N1 Ir1 C10 C9 177.3(7) . . . . ?
C11 Ir1 C10 C9 -86.9(7) . . . . ?
N4 Ir1 C10 C9 -7.9(7) . . . . ?
C35 Ir1 C10 C9 87.9(7) . . . . ?
N1 Ir1 C10 C6 -11.9(5) . . . . ?
C11 Ir1 C10 C6 83.8(6) . . . . ?
N4 Ir1 C10 C6 162.8(5) . . . . ?
C35 Ir1 C10 C6 -101.3(5) . . . . ?
C10 Ir1 C11 C12 -71.4(7) . . . . ?
N1 Ir1 C11 C12 7.4(8) . . . . ?
N4 Ir1 C11 C12 -166.1(8) . . . . ?
C29 Ir1 C11 C12 104.0(7) . . . . ?
C10 Ir1 C11 C15 104.6(6) . . . . ?
N1 Ir1 C11 C15 -176.6(6) . . . . ?
N4 Ir1 C11 C15 9.9(5) . . . . ?
C29 Ir1 C11 C15 -80.0(6) . . . . ?
C15 C11 C12 C13 4.1(12) . . . . ?
Ir1 C11 C12 C13 -180.0(6) . . . . ?
C14 N3 C13 F3 176.1(8) . . . . ?
C14 N3 C13 C12 -2.1(14) . . . . ?
C11 C12 C13 N3 1.2(14) . . . . ?
C11 C12 C13 F3 -176.9(7) . . . . ?
C13 N3 C14 F4 178.9(8) . . . . ?
C13 N3 C14 C15 -2.7(14) . . . . ?
N3 C14 C15 C11 7.9(14) . . . . ?
F4 C14 C15 C11 -173.8(7) . . . . ?
N3 C14 C15 C16 -165.7(9) . . . . ?
F4 C14 C15 C16 12.6(14) . . . . ?
C12 C11 C15 C14 -8.0(11) . . . . ?
Ir1 C11 C15 C14 175.4(6) . . . . ?
C12 C11 C15 C16 166.2(7) . . . . ?
Ir1 C11 C15 C16 -10.4(9) . . . . ?
C20 N4 C16 C17 4.8(11) . . . . ?
Ir1 N4 C16 C17 -180.0(6) . . . . ?
C20 N4 C16 C15 -169.9(7) . . . . ?
Ir1 N4 C16 C15 5.3(8) . . . . ?
C14 C15 C16 N4 177.0(8) . . . . ?
C11 C15 C16 N4 3.4(10) . . . . ?
C14 C15 C16 C17 2.7(14) . . . . ?
C11 C15 C16 C17 -171.0(8) . . . . ?
N4 C16 C17 C18 -1.9(12) . . . . ?
C15 C16 C17 C18 172.1(8) . . . . ?
C16 C17 C18 C19 -2.1(12) . . . . ?
C16 C17 C18 C25 -179.1(8) . . . . ?
C17 C18 C19 C20 3.2(12) . . . . ?
C25 C18 C19 C20 -179.9(8) . . . . ?
C16 N4 C20 C19 -3.7(12) . . . . ?
Ir1 N4 C20 C19 -178.5(6) . . . . ?
C18 C19 C20 N4 -0.4(13) . . . . ?
C4 C3 C21 C23 125.1(10) . . . . ?
C2 C3 C21 C23 -55.4(12) . . . . ?
C4 C3 C21 C24 3.4(14) . . . . ?
C2 C3 C21 C24 -177.1(9) . . . . ?
C4 C3 C21 C22 -115.0(11) . . . . ?
C2 C3 C21 C22 64.4(12) . . . . ?
C19 C18 C25 C28 9.9(12) . . . . ?
C17 C18 C25 C28 -173.4(8) . . . . ?
C19 C18 C25 C27 131.0(10) . . . . ?
C17 C18 C25 C27 -52.2(12) . . . . ?
C19 C18 C25 C26 -109.9(10) . . . . ?
C17 C18 C25 C26 66.8(11) . . . . ?
C31 N6 C29 N5 0.4(8) . . . . ?
C32 N6 C29 N5 178.1(6) . . . . ?
C31 N6 C29 Ir1 177.1(5) . . . . ?
C32 N6 C29 Ir1 -5.3(9) . . . . ?
C30 N5 C29 N6 -1.3(8) . . . . ?
C36 N5 C29 N6 -178.2(7) . . . . ?
C30 N5 C29 Ir1 -177.5(5) . . . . ?
C36 N5 C29 Ir1 5.6(11) . . . . ?
N1 Ir1 C29 N6 -120.1(6) . . . . ?
C11 Ir1 C29 N6 145.2(6) . . . . ?
N4 Ir1 C29 N6 65.7(6) . . . . ?
C35 Ir1 C29 N6 -29.4(6) . . . . ?
N1 Ir1 C29 N5 55.5(7) . . . . ?
C11 Ir1 C29 N5 -39.2(7) . . . . ?
N4 Ir1 C29 N5 -118.7(7) . . . . ?
C35 Ir1 C29 N5 146.2(7) . . . . ?
C29 N5 C30 C31 1.7(9) . . . . ?
C36 N5 C30 C31 178.7(7) . . . . ?
N5 C30 C31 N6 -1.4(8) . . . . ?
C29 N6 C31 C30 0.6(8) . . . . ?
C32 N6 C31 C30 -177.1(6) . . . . ?
C29 N6 C32 N7 49.8(9) . . . . ?
C31 N6 C32 N7 -132.8(7) . . . . ?
C35 N7 C32 N6 -47.9(10) . . . . ?
C33 N7 C32 N6 132.0(7) . . . . ?
C35 N7 C33 C34 0.1(9) . . . . ?
C32 N7 C33 C34 -179.9(7) . . . . ?
N7 C33 C34 N8 1.0(9) . . . . ?
C35 N8 C34 C33 -1.7(9) . . . . ?
C37 N8 C34 C33 178.7(7) . . . . ?
C33 N7 C35 N8 -1.1(8) . . . . ?
C32 N7 C35 N8 178.9(6) . . . . ?
C33 N7 C35 Ir1 -178.6(5) . . . . ?
C32 N7 C35 Ir1 1.3(10) . . . . ?
C34 N8 C35 N7 1.7(8) . . . . ?
C37 N8 C35 N7 -178.7(7) . . . . ?
C34 N8 C35 Ir1 178.9(6) . . . . ?
C37 N8 C35 Ir1 -1.5(12) . . . . ?
C10 Ir1 C35 N7 -153.0(6) . . . . ?
N1 Ir1 C35 N7 127.5(6) . . . . ?
N4 Ir1 C35 N7 -58.7(6) . . . . ?
C29 Ir1 C35 N7 31.2(6) . . . . ?
C10 Ir1 C35 N8 30.2(8) . . . . ?
N1 Ir1 C35 N8 -49.3(7) . . . . ?
N4 Ir1 C35 N8 124.5(7) . . . . ?
C29 Ir1 C35 N8 -145.6(7) . . . . ?
C47 Ir2 N9 C38 175.0(6) . . . . ?
C48 Ir2 N9 C38 -101.1(6) . . . . ?
N12 Ir2 N9 C38 -141.7(11) . . . . ?
C66 Ir2 N9 C38 76.6(6) . . . . ?
C72 Ir2 N9 C38 -7.5(6) . . . . ?
C47 Ir2 N9 C42 -13.3(5) . . . . ?
C48 Ir2 N9 C42 70.6(5) . . . . ?
N12 Ir2 N9 C42 29.9(14) . . . . ?
C66 Ir2 N9 C42 -111.8(5) . . . . ?
C72 Ir2 N9 C42 164.1(5) . . . . ?
C47 Ir2 N12 C53 92.3(6) . . . . ?
C48 Ir2 N12 C53 8.3(6) . . . . ?
N9 Ir2 N12 C53 49.8(14) . . . . ?
C66 Ir2 N12 C53 -168.8(6) . . . . ?
C72 Ir2 N12 C53 -84.7(6) . . . . ?
C47 Ir2 N12 C57 -87.1(6) . . . . ?
C48 Ir2 N12 C57 -171.1(7) . . . . ?
N9 Ir2 N12 C57 -129.6(11) . . . . ?
C66 Ir2 N12 C57 11.8(6) . . . . ?
C72 Ir2 N12 C57 95.9(6) . . . . ?
C42 N9 C38 C39 -5.5(11) . . . . ?
Ir2 N9 C38 C39 165.9(6) . . . . ?
N9 C38 C39 C40 -0.1(12) . . . . ?
C38 C39 C40 C41 4.4(11) . . . . ?
C38 C39 C40 C58 -173.6(7) . . . . ?
C39 C40 C41 C42 -3.2(11) . . . . ?
C58 C40 C41 C42 174.8(7) . . . . ?
C38 N9 C42 C41 6.5(10) . . . . ?
Ir2 N9 C42 C41 -165.8(5) . . . . ?
C38 N9 C42 C43 -174.2(6) . . . . ?
Ir2 N9 C42 C43 13.5(8) . . . . ?
C40 C41 C42 N9 -2.2(11) . . . . ?
C40 C41 C42 C43 178.6(7) . . . . ?
N9 C42 C43 C44 174.5(7) . . . . ?
C41 C42 C43 C44 -6.2(12) . . . . ?
N9 C42 C43 C47 -4.7(9) . . . . ?
C41 C42 C43 C47 174.5(7) . . . . ?
C45 N10 C44 F5 -179.9(6) . . . . ?
C45 N10 C44 C43 0.6(11) . . . . ?
C47 C43 C44 N10 0.8(12) . . . . ?
C42 C43 C44 N10 -178.4(7) . . . . ?
C47 C43 C44 F5 -178.8(6) . . . . ?
C42 C43 C44 F5 2.0(12) . . . . ?
C44 N10 C45 C46 -0.8(12) . . . . ?
C44 N10 C45 F6 -179.8(6) . . . . ?
N10 C45 C46 C47 -0.3(13) . . . . ?
F6 C45 C46 C47 178.6(6) . . . . ?
C45 C46 C47 C43 1.6(11) . . . . ?
C45 C46 C47 Ir2 -174.0(6) . . . . ?
C44 C43 C47 C46 -1.9(10) . . . . ?
C42 C43 C47 C46 177.4(6) . . . . ?
C44 C43 C47 Ir2 174.5(5) . . . . ?
C42 C43 C47 Ir2 -6.3(8) . . . . ?
C48 Ir2 C47 C46 92.8(7) . . . . ?
N9 Ir2 C47 C46 -173.9(7) . . . . ?
N12 Ir2 C47 C46 14.0(7) . . . . ?
C66 Ir2 C47 C46 -83.4(7) . . . . ?
C48 Ir2 C47 C43 -83.0(6) . . . . ?
N9 Ir2 C47 C43 10.2(5) . . . . ?
N12 Ir2 C47 C43 -161.8(5) . . . . ?
C66 Ir2 C47 C43 100.8(6) . . . . ?
C47 Ir2 C48 C49 75.2(7) . . . . ?
N9 Ir2 C48 C49 -4.6(7) . . . . ?
N12 Ir2 C48 C49 167.7(8) . . . . ?
C72 Ir2 C48 C49 -101.0(7) . . . . ?
C47 Ir2 C48 C52 -100.0(6) . . . . ?
N9 Ir2 C48 C52 -179.8(5) . . . . ?
N12 Ir2 C48 C52 -7.5(5) . . . . ?
C72 Ir2 C48 C52 83.8(6) . . . . ?
C52 C48 C49 C50 -3.5(10) . . . . ?
Ir2 C48 C49 C50 -178.5(6) . . . . ?
C51 N11 C50 F7 -176.8(7) . . . . ?
C51 N11 C50 C49 2.4(12) . . . . ?
C48 C49 C50 N11 -1.2(13) . . . . ?
C48 C49 C50 F7 177.9(6) . . . . ?
C50 N11 C51 F8 179.7(7) . . . . ?
C50 N11 C51 C52 1.5(13) . . . . ?
N11 C51 C52 C48 -5.9(13) . . . . ?
F8 C51 C52 C48 176.0(7) . . . . ?
N11 C51 C52 C53 169.7(8) . . . . ?
F8 C51 C52 C53 -8.3(13) . . . . ?
C49 C48 C52 C51 6.5(10) . . . . ?
Ir2 C48 C52 C51 -177.5(6) . . . . ?
C49 C48 C52 C53 -169.6(7) . . . . ?
Ir2 C48 C52 C53 6.4(9) . . . . ?
C57 N12 C53 C54 -2.1(12) . . . . ?
Ir2 N12 C53 C54 178.5(6) . . . . ?
C57 N12 C53 C52 172.4(7) . . . . ?
Ir2 N12 C53 C52 -7.0(9) . . . . ?
C51 C52 C53 N12 -175.4(7) . . . . ?
C48 C52 C53 N12 0.3(10) . . . . ?
C51 C52 C53 C54 -1.2(13) . . . . ?
C48 C52 C53 C54 174.5(8) . . . . ?
N12 C53 C54 C55 1.4(14) . . . . ?
C52 C53 C54 C55 -172.3(8) . . . . ?
C53 C54 C55 C56 1.1(14) . . . . ?
C53 C54 C55 C62A -168.6(11) . . . . ?
C53 C54 C55 C62B 163.7(12) . . . . ?
C54 C55 C56 C57 -2.9(14) . . . . ?
C62A C55 C56 C57 167.9(10) . . . . ?
C62B C55 C56 C57 -162.3(14) . . . . ?
C53 N12 C57 C56 0.3(11) . . . . ?
Ir2 N12 C57 C56 179.7(6) . . . . ?
C55 C56 C57 N12 2.3(13) . . . . ?
C39 C40 C58 C60A -122.8(10) . . . . ?
C41 C40 C58 C60A 59.2(11) . . . . ?
C39 C40 C58 C59A 0.1(12) . . . . ?
C41 C40 C58 C59A -177.8(8) . . . . ?
C39 C40 C58 C61B -174.8(17) . . . . ?
C41 C40 C58 C61B 7.2(19) . . . . ?
C39 C40 C58 C61A 118.5(9) . . . . ?
C41 C40 C58 C61A -59.4(10) . . . . ?
C39 C40 C58 C60B -56.3(17) . . . . ?
C41 C40 C58 C60B 125.8(16) . . . . ?
C39 C40 C58 C59B 60(2) . . . . ?
C41 C40 C58 C59B -118(2) . . . . ?
C54 C55 C62A C64A -125.5(15) . . . . ?
C56 C55 C62A C64A 64.8(17) . . . . ?
C62B C55 C62A C64A -58(2) . . . . ?
C54 C55 C62A C65A 115.6(14) . . . . ?
C56 C55 C62A C65A -54.1(15) . . . . ?
C62B C55 C62A C65A -177(3) . . . . ?
C54 C55 C62A C63A -8(2) . . . . ?
C56 C55 C62A C63A -177.4(13) . . . . ?
C62B C55 C62A C63A 60(3) . . . . ?
C54 C55 C62B C65B -63(2) . . . . ?
C56 C55 C62B C65B 97(2) . . . . ?
C62A C55 C62B C65B 171(4) . . . . ?
C54 C55 C62B C64B 176.4(16) . . . . ?
C56 C55 C62B C64B -24(3) . . . . ?
C62A C55 C62B C64B 50(2) . . . . ?
C54 C55 C62B C63B 64(3) . . . . ?
C56 C55 C62B C63B -136(2) . . . . ?
C62A C55 C62B C63B -62(3) . . . . ?
C68 N14 C66 N13 0.5(9) . . . . ?
C69 N14 C66 N13 -178.8(7) . . . . ?
C68 N14 C66 Ir2 175.2(6) . . . . ?
C69 N14 C66 Ir2 -4.1(11) . . . . ?
C67 N13 C66 N14 -0.1(9) . . . . ?
C73 N13 C66 N14 178.0(7) . . . . ?
C67 N13 C66 Ir2 -174.1(6) . . . . ?
C73 N13 C66 Ir2 4.0(12) . . . . ?
C47 Ir2 C66 N14 153.2(7) . . . . ?
N9 Ir2 C66 N14 -126.6(7) . . . . ?
N12 Ir2 C66 N14 60.7(7) . . . . ?
C72 Ir2 C66 N14 -30.5(7) . . . . ?
C47 Ir2 C66 N13 -33.9(8) . . . . ?
N9 Ir2 C66 N13 46.4(8) . . . . ?
N12 Ir2 C66 N13 -126.4(8) . . . . ?
C72 Ir2 C66 N13 142.5(8) . . . . ?
C66 N13 C67 C68 -0.3(10) . . . . ?
C73 N13 C67 C68 -178.5(7) . . . . ?
N13 C67 C68 N14 0.5(9) . . . . ?
C66 N14 C68 C67 -0.6(10) . . . . ?
C69 N14 C68 C67 178.6(7) . . . . ?
C72 N15 C69 N14 -52.8(10) . . . . ?
C70 N15 C69 N14 131.8(8) . . . . ?
C66 N14 C69 N15 51.7(10) . . . . ?
C68 N14 C69 N15 -127.4(8) . . . . ?
C72 N15 C70 C71 0.2(9) . . . . ?
C69 N15 C70 C71 176.1(7) . . . . ?
N15 C70 C71 N16 0.1(9) . . . . ?
C72 N16 C71 C70 -0.3(9) . . . . ?
C74 N16 C71 C70 -179.6(7) . . . . ?
C70 N15 C72 N16 -0.4(8) . . . . ?
C69 N15 C72 N16 -176.4(7) . . . . ?
C70 N15 C72 Ir2 -177.9(5) . . . . ?
C69 N15 C72 Ir2 6.1(10) . . . . ?
C71 N16 C72 N15 0.5(8) . . . . ?
C74 N16 C72 N15 179.7(7) . . . . ?
C71 N16 C72 Ir2 177.6(6) . . . . ?
C74 N16 C72 Ir2 -3.2(12) . . . . ?
C48 Ir2 C72 N15 -146.4(7) . . . . ?
N9 Ir2 C72 N15 121.0(6) . . . . ?
N12 Ir2 C72 N15 -67.3(6) . . . . ?
C66 Ir2 C72 N15 29.6(6) . . . . ?
C48 Ir2 C72 N16 36.9(8) . . . . ?
N9 Ir2 C72 N16 -55.7(8) . . . . ?
N12 Ir2 C72 N16 116.0(7) . . . . ?
C66 Ir2 C72 N16 -147.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.152

_iucr_refine_instructions_details 
;
TITL FK95 in P-1
CELL 0.71073 11.4876 19.0327 21.8830 78.2084 88.1615 79.1749
ZERR 4.00 0.0011 0.0032 0.0034 0.0118 0.0100 0.0109
LATT 1
SFAC C H N F P CL IR
UNIT 153.56 163.11 32 40 4 11.11 4
REM ----------------------------------------------------------
REM Data collection: Bruker APEX II CCD
REM Absorption correction: SADABS
REM Crystal habit: prismatic; Crystal colour: colourless
REM Mole 1 and 2 are Ir(III) cationic complexes
REM Mole 3 and 4 are disordered PF6 anions
REM Mole 5, 6, 7 and 8 are 25/9 solvent molecules (CH2Cl2)
REM ----------------------------------------------------------
L.S. 10
ACTA
CONF
SIZE 0.435 0.173 0.148
BOND $H
WPDB -2
FMAP 2
PLAN 10
TEMP -173
SIMU 0.02 C59A > C65B
SIMU 0.02 P1 > F20B
DFIX 1.54 C62A C63A C62A C64A C62A C65A
DFIX 1.54 C62B C63B C62B C64B C62B C65B
WGHT 0.033800 19.836000
FVAR 0.17522 0.75508 0.60666 0.49849 0.79998
MOLE 1
IR1 7 0.095298 0.226902 0.559062 11.00000 0.02821 0.02385 =
0.01420 -0.00662 -0.00016 -0.00412
F1 4 -0.160368 0.484614 0.461897 11.00000 0.06589 0.02827 =
0.03019 0.00456 0.00144 0.00250
F2 4 0.212615 0.460182 0.391541 11.00000 0.07765 0.04582 =
0.04318 -0.00307 0.02332 -0.02646
F3 4 -0.201731 0.235397 0.364214 11.00000 0.02938 0.08120 =
0.03212 -0.01792 -0.01088 -0.00324
F4 4 0.165275 0.107012 0.359822 11.00000 0.03282 0.06913 =
0.03856 -0.03916 -0.00007 -0.00584
N1 3 -0.068438 0.275518 0.585725 11.00000 0.03547 0.02233 =
0.02009 -0.00818 0.00444 -0.00055
N2 3 0.025104 0.471000 0.427357 11.00000 0.05710 0.03711 =
0.02738 -0.00401 0.00476 -0.01436
N3 3 -0.017309 0.169936 0.364004 11.00000 0.03309 0.05918 =
0.02260 -0.01735 -0.00371 -0.01045
N4 3 0.253812 0.188202 0.518582 11.00000 0.03278 0.01827 =
0.01429 -0.00340 0.00093 -0.00474
N5 3 0.006101 0.074809 0.607466 11.00000 0.03506 0.02576 =
0.02681 -0.00880 -0.00327 -0.00396
N6 3 0.165598 0.080873 0.653498 11.00000 0.02596 0.02322 =
0.02066 -0.00683 0.00075 -0.00077
N7 3 0.241165 0.179616 0.680909 11.00000 0.02170 0.03096 =
0.01770 -0.00768 -0.00081 -0.00130
N8 3 0.168610 0.294077 0.671423 11.00000 0.03381 0.03002 =
0.02570 -0.01951 0.00221 -0.00566
C1 1 -0.132967 0.245095 0.632601 11.00000 0.03612 0.02598 =
0.02188 -0.00440 0.00218 -0.00095
AFIX 43
H1 2 -0.099281 0.198829 0.656948 11.00000 -1.20000
AFIX 0
C2 1 -0.246193 0.277509 0.647457 11.00000 0.04069 0.02772 =
0.02972 -0.01077 0.00413 -0.00142
AFIX 43
H2 2 -0.288323 0.253308 0.680800 11.00000 -1.20000
AFIX 0
C3 1 -0.298102 0.346589 0.612677 11.00000 0.03348 0.03484 =
0.04235 -0.01029 0.00771 -0.00384
C4 1 -0.227818 0.379375 0.565680 11.00000 0.02786 0.03577 =
0.02899 -0.00227 -0.00124 0.00156
AFIX 43
H4 2 -0.258890 0.426512 0.541992 11.00000 -1.20000
AFIX 0
C5 1 -0.113956 0.345231 0.552495 11.00000 0.04434 0.02646 =
0.01759 -0.00814 -0.00668 -0.00071
C6 1 -0.029718 0.374629 0.507176 11.00000 0.04250 0.02745 =
0.01655 -0.00478 -0.00039 -0.00328
C7 1 -0.051819 0.441961 0.465789 11.00000 0.04861 0.03066 =
0.02152 -0.00399 0.00243 -0.00550
C8 1 0.132441 0.430143 0.430520 11.00000 0.06462 0.04086 =
0.02664 -0.00795 0.00948 -0.03380
C9 1 0.169148 0.362044 0.467983 11.00000 0.04736 0.02963 =
0.03064 -0.00913 0.01139 -0.01552
AFIX 43
H9 2 0.248600 0.336877 0.466796 11.00000 -1.20000
AFIX 0
C10 1 0.085119 0.330838 0.508159 11.00000 0.03142 0.03319 =
0.01843 -0.00983 -0.00185 -0.00095
C11 1 0.033783 0.208386 0.477502 11.00000 0.04012 0.01629 =
0.01322 0.00335 -0.00129 -0.01558
C12 1 -0.077780 0.231258 0.449364 11.00000 0.03031 0.03625 =
0.02436 -0.01079 -0.00207 -0.00336
AFIX 43
H12 2 -0.139908 0.260162 0.467937 11.00000 -1.20000
AFIX 0
C13 1 -0.095867 0.210967 0.393974 11.00000 0.03102 0.05516 =
0.02282 -0.00520 -0.00443 -0.01101
C14 1 0.086483 0.150150 0.390661 11.00000 0.03687 0.05460 =
0.02062 -0.02312 0.00084 -0.00904
C15 1 0.122573 0.169696 0.444063 11.00000 0.03483 0.02023 =
0.01709 -0.00179 -0.00230 -0.00643
C16 1 0.245700 0.160548 0.466014 11.00000 0.03033 0.02098 =
0.01390 -0.00697 -0.00065 -0.00152
C17 1 0.346677 0.133455 0.435761 11.00000 0.04142 0.03548 =
0.01541 -0.01524 -0.00303 -0.00586
AFIX 43
H17 2 0.338754 0.113231 0.400190 11.00000 -1.20000
AFIX 0
C18 1 0.461055 0.135086 0.456367 11.00000 0.02389 0.03043 =
0.02741 -0.00805 0.00282 -0.00483
C19 1 0.466281 0.167886 0.507674 11.00000 0.02900 0.03895 =
0.02287 -0.01242 -0.00432 -0.00638
AFIX 43
H19 2 0.540553 0.172941 0.522418 11.00000 -1.20000
AFIX 0
C20 1 0.362583 0.192893 0.536770 11.00000 0.03998 0.02628 =
0.01706 -0.00946 -0.00152 -0.00887
AFIX 43
H20 2 0.368387 0.214679 0.571664 11.00000 -1.20000
AFIX 0
C21 1 -0.424319 0.382240 0.627374 11.00000 0.03477 0.04485 =
0.06691 -0.00669 0.01974 0.00687
C22 1 -0.421555 0.397567 0.694661 11.00000 0.11274 0.14113 =
0.05350 -0.02344 0.03155 0.07097
AFIX 33
H22A 2 -0.362316 0.427932 0.696834 11.00000 -1.50000
H22B 2 -0.400843 0.351207 0.724654 11.00000 -1.50000
H22C 2 -0.499770 0.423185 0.704743 11.00000 -1.50000
AFIX 0
C23 1 -0.508021 0.330146 0.623936 11.00000 0.03884 0.05517 =
0.18565 0.00377 0.02110 -0.00183
AFIX 33
H23A 2 -0.589425 0.353686 0.630961 11.00000 -1.50000
H23B 2 -0.485968 0.285714 0.656014 11.00000 -1.50000
H23C 2 -0.502680 0.317423 0.582615 11.00000 -1.50000
AFIX 0
C24 1 -0.464961 0.454540 0.582265 11.00000 0.05018 0.04681 =
0.09246 0.01151 0.01242 0.01568
AFIX 33
H24A 2 -0.410468 0.487781 0.584785 11.00000 -1.50000
H24B 2 -0.544992 0.476383 0.593362 11.00000 -1.50000
H24C 2 -0.465577 0.445984 0.539620 11.00000 -1.50000
AFIX 0
C25 1 0.571455 0.105570 0.421175 11.00000 0.02331 0.05486 =
0.04046 -0.02446 0.00131 0.00047
C26 1 0.571448 0.155753 0.356296 11.00000 0.04070 0.13701 =
0.02953 -0.01127 0.01151 0.00848
AFIX 33
H26A 2 0.502699 0.152824 0.332189 11.00000 -1.50000
H26B 2 0.644353 0.140121 0.334312 11.00000 -1.50000
H26C 2 0.567290 0.206234 0.361118 11.00000 -1.50000
AFIX 0
C27 1 0.566244 0.028266 0.413455 11.00000 0.04575 0.09885 =
0.18283 -0.10109 0.02939 -0.00235
AFIX 33
H27A 2 0.568700 -0.004065 0.454648 11.00000 -1.50000
H27B 2 0.634142 0.010553 0.388851 11.00000 -1.50000
H27C 2 0.492546 0.028703 0.391914 11.00000 -1.50000
AFIX 0
C28 1 0.684095 0.104965 0.456228 11.00000 0.03047 0.08553 =
0.04036 -0.02418 0.00423 -0.00311
AFIX 33
H28A 2 0.687784 0.154804 0.460378 11.00000 -1.50000
H28B 2 0.753281 0.085955 0.433073 11.00000 -1.50000
H28C 2 0.683735 0.073745 0.497799 11.00000 -1.50000
AFIX 0
C29 1 0.087091 0.120214 0.608002 11.00000 0.02380 0.03361 =
0.01594 -0.01663 -0.00017 0.00739
C30 1 0.037793 0.009776 0.650613 11.00000 0.04672 0.02438 =
0.02571 -0.00269 0.00235 -0.00633
AFIX 43
H30 2 -0.002672 -0.030317 0.658035 11.00000 -1.20000
AFIX 0
C31 1 0.136810 0.014266 0.679982 11.00000 0.04561 0.02039 =
0.02050 -0.00515 0.00055 -0.00345
AFIX 43
H31 2 0.178523 -0.021514 0.712559 11.00000 -1.20000
AFIX 0
C32 1 0.270544 0.105331 0.670349 11.00000 0.03920 0.02426 =
0.01772 -0.00301 -0.00611 0.00386
AFIX 23
H32A 2 0.329464 0.103175 0.636444 11.00000 -1.20000
H32B 2 0.306557 0.072271 0.708702 11.00000 -1.20000
AFIX 0
C33 1 0.279077 0.201490 0.732769 11.00000 0.03122 0.04259 =
0.01969 -0.00829 -0.00470 -0.00724
AFIX 43
H33 2 0.327101 0.171232 0.766089 11.00000 -1.20000
AFIX 0
C34 1 0.236059 0.271962 0.727141 11.00000 0.04356 0.04268 =
0.02524 -0.01798 0.00174 -0.01305
AFIX 43
H34 2 0.248198 0.301994 0.755215 11.00000 -1.20000
AFIX 0
C35 1 0.173923 0.236517 0.642248 11.00000 0.02550 0.03147 =
0.02367 -0.01146 -0.00062 -0.00466
C36 1 -0.097153 0.089690 0.565247 11.00000 0.04774 0.03413 =
0.02707 -0.00180 -0.00723 -0.01560
AFIX 33
H36A 2 -0.133573 0.141517 0.559067 11.00000 -1.50000
H36B 2 -0.155144 0.059862 0.583711 11.00000 -1.50000
H36C 2 -0.071309 0.077575 0.524928 11.00000 -1.50000
AFIX 0
C37 1 0.104539 0.368636 0.649764 11.00000 0.05969 0.02453 =
0.02708 -0.01453 0.00153 -0.00620
AFIX 33
H37A 2 0.125833 0.386333 0.606368 11.00000 -1.50000
H37B 2 0.125764 0.400358 0.676027 11.00000 -1.50000
H37C 2 0.019049 0.369220 0.652370 11.00000 -1.50000
AFIX 0
MOLE 2
IR2 7 0.129212 0.252977 1.033437 11.00000 0.02122 0.02314 =
0.01964 -0.00384 -0.00283 -0.00032
F5 4 -0.028789 0.362148 0.802819 11.00000 0.03897 0.05010 =
0.02445 0.00026 -0.00427 -0.01146
F6 4 0.316874 0.425063 0.836908 11.00000 0.03635 0.04716 =
0.03872 0.00135 0.00455 -0.01402
F7 4 -0.240772 0.486384 1.016107 11.00000 0.03207 0.03676 =
0.04632 -0.00281 0.00160 0.00914
F8 4 0.078579 0.495785 1.124466 11.00000 0.05516 0.04710 =
0.04750 -0.02513 0.00066 -0.00482
N9 3 -0.007088 0.228007 0.987567 11.00000 0.03094 0.02085 =
0.01797 -0.00497 0.00284 -0.00374
N10 3 0.142979 0.392204 0.821377 11.00000 0.03697 0.02813 =
0.01729 -0.00307 0.00420 -0.00004
N11 3 -0.081053 0.488477 1.071483 11.00000 0.03682 0.02361 =
0.04071 -0.00653 0.00596 0.00286
N12 3 0.255235 0.299382 1.069245 11.00000 0.03064 0.02850 =
0.02263 -0.00393 -0.00315 -0.00273
N13 3 0.267253 0.115948 0.979958 11.00000 0.02893 0.02003 =
0.03001 -0.00572 0.00061 0.01178
N14 3 0.295412 0.104879 1.077908 11.00000 0.02031 0.02663 =
0.03595 -0.00378 -0.00503 0.00462
N15 3 0.168031 0.141493 1.158669 11.00000 0.02777 0.03097 =
0.02123 -0.00713 -0.00584 -0.00377
N16 3 -0.010203 0.201031 1.159777 11.00000 0.02569 0.02738 =
0.01827 -0.00228 -0.00255 -0.00189
C38 1 -0.079126 0.181572 1.012886 11.00000 0.03125 0.01697 =
0.02281 0.00040 -0.00330 -0.00013
AFIX 43
H38 2 -0.057006 0.149684 1.051791 11.00000 -1.20000
AFIX 0
C39 1 -0.183757 0.178110 0.984941 11.00000 0.02570 0.03586 =
0.02940 -0.01137 -0.00057 -0.00527
AFIX 43
H39 2 -0.231347 0.144325 1.004694 11.00000 -1.20000
AFIX 0
C40 1 -0.219401 0.223943 0.928039 11.00000 0.03067 0.02843 =
0.02417 -0.00988 -0.00625 0.00114
C41 1 -0.140032 0.268852 0.899510 11.00000 0.02150 0.03080 =
0.02322 -0.01103 -0.00002 0.00422
AFIX 43
H41 2 -0.159309 0.299076 0.859582 11.00000 -1.20000
AFIX 0
C42 1 -0.033571 0.270145 0.928395 11.00000 0.02498 0.02097 =
0.01733 -0.00071 -0.00015 0.00591
C43 1 0.057786 0.313034 0.903393 11.00000 0.03031 0.02343 =
0.01976 -0.00382 0.00500 0.00086
C44 1 0.059893 0.355218 0.843982 11.00000 0.02145 0.02966 =
0.02236 -0.00710 -0.00080 0.00202
C45 1 0.231294 0.385838 0.861385 11.00000 0.03135 0.03348 =
0.03703 -0.01528 0.01502 -0.01220
C46 1 0.243462 0.347126 0.921367 11.00000 0.02060 0.02590 =
0.02487 -0.00289 -0.00074 0.00072
AFIX 43
H46 2 0.310409 0.345814 0.946242 11.00000 -1.20000
AFIX 0
C47 1 0.152958 0.309617 0.944363 11.00000 0.02674 0.02243 =
0.02437 -0.01299 -0.00174 0.00333
C48 1 0.028155 0.350711 1.045754 11.00000 0.03803 0.03142 =
0.01467 -0.00185 0.00931 -0.00403
C49 1 -0.086337 0.385113 1.024280 11.00000 0.02489 0.02656 =
0.01702 0.00020 0.00286 0.00442
AFIX 43
H49 2 -0.131161 0.362842 1.000589 11.00000 -1.20000
AFIX 0
C50 1 -0.131341 0.451332 1.038373 11.00000 0.03059 0.02956 =
0.02468 0.00543 0.00648 0.00194
C51 1 0.027411 0.456597 1.090576 11.00000 0.04130 0.03498 =
0.02686 -0.01166 0.00502 -0.00104
C52 1 0.090755 0.391225 1.078129 11.00000 0.03113 0.02484 =
0.01892 -0.00389 0.00505 -0.00357
C53 1 0.217341 0.361907 1.091084 11.00000 0.03577 0.03137 =
0.02028 -0.00679 -0.00635 -0.00363
C54 1 0.295846 0.395288 1.117042 11.00000 0.04045 0.04738 =
0.04600 -0.02478 0.00487 -0.01209
AFIX 43
H54 2 0.266185 0.438223 1.132648 11.00000 -1.20000
AFIX 0
C55 1 0.415796 0.367400 1.120611 11.00000 0.03248 0.06646 =
0.04378 -0.02136 0.00773 -0.01610
C56 1 0.453573 0.305210 1.095904 11.00000 0.02290 0.05892 =
0.04483 -0.01760 -0.00216 -0.00347
AFIX 43
H56 2 0.535905 0.285509 1.095635 11.00000 -1.20000
AFIX 0
C57 1 0.373551 0.270888 1.071432 11.00000 0.03412 0.03655 =
0.02768 -0.00497 -0.00979 0.00099
AFIX 43
H57 2 0.401806 0.227487 1.056255 11.00000 -1.20000
AFIX 0
C58 1 -0.340685 0.227929 0.898181 11.00000 0.02876 0.04025 =
0.02744 -0.01323 -0.00683 0.00568
PART 1
C59A 1 -0.413485 0.176762 0.938187 21.00000 0.03430 0.06350 =
0.04267 -0.00443 -0.01427 -0.01072
AFIX 33
H59A 2 -0.493594 0.185829 0.920619 21.00000 -1.50000
H59B 2 -0.418000 0.185587 0.980854 21.00000 -1.50000
H59C 2 -0.375652 0.125984 0.938801 21.00000 -1.50000
AFIX 0
C60A 1 -0.321297 0.210291 0.833537 21.00000 0.02711 0.08824 =
0.03954 -0.03554 -0.00498 -0.00523
AFIX 33
H60A 2 -0.397903 0.218279 0.812312 21.00000 -1.50000
H60B 2 -0.282391 0.159139 0.837321 21.00000 -1.50000
H60C 2 -0.271094 0.242079 0.809291 21.00000 -1.50000
AFIX 0
C61A 1 -0.408526 0.307335 0.892981 21.00000 0.02813 0.05178 =
0.06027 -0.02432 -0.00753 0.00342
AFIX 33
H61A 2 -0.361823 0.341195 0.868504 21.00000 -1.50000
H61B 2 -0.421596 0.318106 0.934850 21.00000 -1.50000
H61C 2 -0.485097 0.312962 0.872297 21.00000 -1.50000
AFIX 0
PART 2
C59B 1 -0.438936 0.253165 0.944875 -21.00000 0.02916 0.06890 =
0.05870 -0.03350 -0.00043 0.00688
AFIX 33
H59D 2 -0.427633 0.299647 0.954236 -21.00000 -1.50000
H59E 2 -0.433087 0.216118 0.983565 -21.00000 -1.50000
H59F 2 -0.517332 0.259461 0.925929 -21.00000 -1.50000
AFIX 0
C60B 1 -0.353903 0.149927 0.890361 -21.00000 0.01398 0.07154 =
0.04164 -0.01629 -0.00832 -0.01701
AFIX 33
H60D 2 -0.426632 0.153320 0.866860 -21.00000 -1.50000
H60E 2 -0.357901 0.118579 0.931610 -21.00000 -1.50000
H60F 2 -0.285458 0.129010 0.867712 -21.00000 -1.50000
AFIX 0
C61B 1 -0.362251 0.275832 0.833060 -21.00000 0.05353 0.05170 =
0.04459 -0.02242 -0.02145 0.03814
AFIX 33
H61D 2 -0.437335 0.270151 0.816371 -21.00000 -1.50000
H61E 2 -0.297321 0.261046 0.805519 -21.00000 -1.50000
H61F 2 -0.365943 0.327052 0.835482 -21.00000 -1.50000
AFIX 0
PART 1
C62A 1 0.510171 0.390668 1.158393 31.00000 0.04515 0.05642 =
0.04516 -0.01627 0.00114 -0.01751
C63A 1 0.455598 0.458562 1.186043 31.00000 0.05136 0.05421 =
0.05065 -0.01906 -0.00870 -0.02406
AFIX 33
H63A 2 0.518792 0.476421 1.203899 31.00000 -1.50000
H63B 2 0.398973 0.444928 1.218751 31.00000 -1.50000
H63C 2 0.414648 0.497109 1.152897 31.00000 -1.50000
AFIX 0
C64A 1 0.608699 0.412131 1.113467 31.00000 0.06478 0.05155 =
0.05012 -0.01441 0.01243 -0.02915
AFIX 33
H64A 2 0.667371 0.428702 1.135952 31.00000 -1.50000
H64B 2 0.574478 0.451651 1.079182 31.00000 -1.50000
H64C 2 0.647201 0.369755 1.096563 31.00000 -1.50000
AFIX 0
C65A 1 0.569005 0.328349 1.211826 31.00000 0.05836 0.08685 =
0.04098 -0.01313 -0.01019 -0.03252
AFIX 33
H65A 2 0.612403 0.287844 1.194030 31.00000 -1.50000
H65B 2 0.507646 0.311150 1.239999 31.00000 -1.50000
H65C 2 0.624079 0.346743 1.235155 31.00000 -1.50000
AFIX 0
PART 2
C62B 1 0.492316 0.424947 1.133520 -31.00000 0.03956 0.06495 =
0.04975 -0.02884 -0.00580 -0.02111
C63B 1 0.447580 0.435482 1.199181 -31.00000 0.05157 0.07841 =
0.07404 -0.04375 -0.01501 -0.01938
AFIX 33
H63D 2 0.445361 0.387725 1.225967 -31.00000 -1.50000
H63E 2 0.367784 0.465361 1.195607 -31.00000 -1.50000
H63F 2 0.501300 0.460024 1.217501 -31.00000 -1.50000
AFIX 0
C64B 1 0.619395 0.379745 1.139670 -31.00000 0.04150 0.05138 =
0.05462 -0.00926 0.00246 -0.03299
AFIX 33
H64D 2 0.672335 0.407003 1.155301 -31.00000 -1.50000
H64E 2 0.646731 0.370317 1.098718 -31.00000 -1.50000
H64F 2 0.619794 0.333218 1.168895 -31.00000 -1.50000
AFIX 0
C65B 1 0.489453 0.496005 1.084273 -31.00000 0.03218 0.05751 =
0.09141 -0.01897 -0.01250 -0.01545
AFIX 33
H65D 2 0.535549 0.527403 1.099513 -31.00000 -1.50000
H65E 2 0.407260 0.521627 1.076806 -31.00000 -1.50000
H65F 2 0.523730 0.484111 1.045226 -31.00000 -1.50000
AFIX 0
PART 0
C66 1 0.240156 0.152880 1.027764 11.00000 0.02574 0.04009 =
0.02504 -0.00284 0.00398 -0.00707
C67 1 0.336512 0.048260 1.000668 11.00000 0.02445 0.03409 =
0.05669 -0.00696 0.00880 0.00111
AFIX 43
H67 2 0.365815 0.013053 0.976091 11.00000 -1.20000
AFIX 0
C68 1 0.354894 0.041323 1.062147 11.00000 0.02528 0.03125 =
0.05447 -0.00536 0.00336 0.00572
AFIX 43
H68 2 0.399987 0.000632 1.089317 11.00000 -1.20000
AFIX 0
C69 1 0.290324 0.119324 1.141036 11.00000 0.03214 0.03396 =
0.03372 -0.00041 -0.01185 -0.00083
AFIX 23
H69A 2 0.327393 0.074744 1.170726 11.00000 -1.20000
H69B 2 0.335193 0.158454 1.142919 11.00000 -1.20000
AFIX 0
C70 1 0.118345 0.112663 1.214795 11.00000 0.03966 0.03018 =
0.01309 0.00654 -0.00779 -0.00613
AFIX 43
H70 2 0.155908 0.074003 1.246592 11.00000 -1.20000
AFIX 0
C71 1 0.008346 0.149571 1.215369 11.00000 0.04499 0.03262 =
0.01755 0.00170 -0.00164 -0.00720
AFIX 43
H71 2 -0.047636 0.142202 1.247858 11.00000 -1.20000
AFIX 0
C72 1 0.090263 0.196366 1.124092 11.00000 0.03476 0.03091 =
0.02409 -0.00437 -0.01202 -0.00860
C73 1 0.226546 0.141985 0.914587 11.00000 0.03873 0.04001 =
0.03667 -0.01640 0.00208 0.00430
AFIX 33
H73A 2 0.140000 0.148144 0.912873 11.00000 -1.50000
H73B 2 0.262090 0.106194 0.889694 11.00000 -1.50000
H73C 2 0.250508 0.188912 0.897772 11.00000 -1.50000
AFIX 0
C74 1 -0.122206 0.252148 1.144365 11.00000 0.03251 0.03306 =
0.02566 -0.00656 0.00307 -0.00587
AFIX 33
H74A 2 -0.112321 0.301197 1.147910 11.00000 -1.50000
H74B 2 -0.183681 0.236632 1.173314 11.00000 -1.50000
H74C 2 -0.145661 0.252864 1.101545 11.00000 -1.50000
AFIX 0
MOLE 3
P1 5 -0.327708 0.082662 0.152373 11.00000 0.02815 0.06327 =
0.02827 -0.00107 -0.00500 -0.00115
F9 4 -0.348069 0.165261 0.113485 11.00000 0.10292 0.05099 =
0.05865 -0.00024 -0.02009 0.02132
F12 4 -0.297706 0.000468 0.191206 11.00000 0.12327 0.06618 =
0.05692 0.01954 -0.02215 -0.04196
PART 1
F10A 4 -0.458081 0.083783 0.166667 41.00000 0.02843 0.19041 =
0.08120 0.00073 -0.00412 -0.01014
F11A 4 -0.307189 0.111046 0.215938 41.00000 0.10692 0.08800 =
0.02951 -0.02306 -0.00437 0.04258
F13A 4 -0.190083 0.085665 0.136424 41.00000 0.04232 0.06139 =
0.06526 -0.00264 0.00468 -0.01321
F14A 4 -0.339120 0.058210 0.088142 41.00000 0.10776 0.06842 =
0.03591 -0.01072 -0.01918 -0.03167
PART 2
F10B 4 -0.430628 0.113119 0.196254 -41.00000 0.07323 0.16689 =
0.05973 -0.05483 0.03665 -0.03349
F11B 4 -0.233352 0.099527 0.194273 -41.00000 0.08044 0.07443 =
0.08224 0.02162 -0.05494 -0.03283
F13B 4 -0.234327 0.050440 0.106402 -41.00000 0.05571 0.05240 =
0.07170 0.01064 0.03857 0.01198
F14B 4 -0.428187 0.065402 0.112905 -41.00000 0.04010 0.17311 =
0.08314 -0.06878 -0.02385 0.00391
MOLE 4
PART 1
P2A 5 0.360290 -0.080919 0.293246 51.00000 0.02706 0.03906 =
0.03570 -0.00873 -0.00904 0.00407
F15A 4 0.483769 -0.055213 0.286546 51.00000 0.03624 0.10144 =
0.16604 0.00085 -0.02186 -0.02176
F16A 4 0.418812 -0.155724 0.274804 51.00000 0.06428 0.04684 =
0.05942 -0.00639 0.00529 0.02246
F17A 4 0.389732 -0.117053 0.365901 51.00000 0.10522 0.09147 =
0.04478 -0.00414 -0.03673 0.03181
F18A 4 0.233505 -0.105570 0.300163 51.00000 0.04338 0.06377 =
0.06898 0.00617 0.00202 -0.02125
F19A 4 0.299879 -0.006324 0.314455 51.00000 0.08410 0.05885 =
0.06582 -0.03856 -0.03031 0.02663
F20A 4 0.327836 -0.043607 0.222514 51.00000 0.07414 0.03167 =
0.02576 0.00422 0.00589 -0.00747
PART 2
P2B 5 0.348338 -0.079138 0.318626 -51.00000 0.03416 0.04745 =
0.04811 -0.00580 -0.01839 0.00217
F15B 4 0.485075 -0.099723 0.330445 -51.00000 0.04439 0.07338 =
0.04443 -0.01418 -0.01859 -0.00040
F16B 4 0.355320 -0.136699 0.269602 -51.00000 0.03391 0.07124 =
0.04740 0.00322 -0.01234 -0.00513
F17B 4 0.335084 -0.144711 0.375026 -51.00000 0.06024 0.02830 =
0.03061 -0.00914 -0.01621 -0.01384
F18B 4 0.210977 -0.057013 0.309616 -51.00000 0.06417 0.07168 =
0.06795 -0.00232 -0.01141 -0.01578
F19B 4 0.339890 -0.029224 0.373020 -51.00000 0.08482 0.06343 =
0.07752 -0.01076 0.00157 -0.01566
F20B 4 0.363542 -0.008114 0.270844 -51.00000 0.05048 0.05577 =
0.07561 0.02131 0.00780 -0.00094
PART 0
MOLE 5
C75 1 -0.026848 0.048561 0.819504 11.00000 0.03888 0.05105 =
0.03599 -0.00812 -0.00522 0.00014
AFIX 23
H75A 2 -0.093608 0.043827 0.794062 11.00000 -1.20000
H75B 2 0.042427 0.011495 0.812488 11.00000 -1.20000
AFIX 0
CL1 6 0.007949 0.137058 0.794356 11.00000 0.04678 0.06223 =
0.03880 -0.01054 -0.00312 -0.01060
CL2 6 -0.065253 0.031261 0.898361 11.00000 0.08349 0.07010 =
0.05747 -0.00487 0.03512 0.00187
MOLE 6
C76 1 0.167906 0.286118 1.257542 10.66667 0.15070 0.07209 =
0.01066 -0.00626 0.00859 -0.08747
AFIX 23
H76A 2 0.148854 0.325432 1.220047 10.66667 -1.20000
H76B 2 0.105421 0.256004 1.262206 10.66667 -1.20000
AFIX 0
CL3 6 0.308839 0.230176 1.247180 10.66667 0.06913 0.08666 =
0.05536 -0.01310 -0.02255 -0.01732
CL4 6 0.169152 0.322808 1.319770 10.66667 0.12988 0.08543 =
0.08250 -0.03913 -0.02407 -0.01403
MOLE 7
C77 1 -0.107811 0.440434 1.285308 10.66667 0.16152 0.12869 =
0.03103 -0.02148 -0.01013 -0.06763
AFIX 23
H77A 2 -0.080610 0.484148 1.260924 10.66667 -1.20000
H77B 2 -0.048472 0.416820 1.318590 10.66667 -1.20000
AFIX 0
CL5 6 -0.115720 0.384154 1.239842 10.66667 0.08658 0.10286 =
0.11039 -0.05921 -0.02862 -0.00847
CL6 6 -0.246780 0.468070 1.320160 10.66667 0.07979 0.18960 =
0.08449 -0.06010 0.02399 -0.03392
MOLE 8
C78 1 0.564530 0.360749 0.373706 10.44444 0.04658 0.03946 =
0.05483 -0.01275 -0.00168 -0.00694
AFIX 23
H78A 2 0.561891 0.412883 0.354617 10.44444 -1.20000
H78B 2 0.623545 0.330989 0.350861 10.44444 -1.20000
AFIX 0
CL7 6 0.607269 0.344075 0.453556 10.44444 0.06071 0.05999 =
0.04938 -0.02925 -0.01232 0.00412
CL8 6 0.422747 0.338077 0.367655 10.44444 0.04524 0.09746 =
0.03952 -0.01475 0.00536 -0.01727
MOLE 0
HKLF 4

REM FK95 in P-1
REM R1 = 0.0505 for 11511 Fo > 4sig(Fo) and 0.0837 for all 15694 data
REM 1301 parameters refined using 414 restraints

END

WGHT 0.0338 19.7381
REM Highest difference peak 1.417, deepest hole -1.795, 1-sigma level 0.152
Q1 1 -0.5211 0.0806 0.8275 11.00000 0.05 1.42
Q2 1 0.0629 0.2599 1.0062 11.00000 0.05 1.25
Q3 1 0.1642 0.2187 0.5879 11.00000 0.05 1.19
Q4 1 0.0772 0.2613 1.0639 11.00000 0.05 1.13
Q5 1 0.0200 0.2355 0.5280 11.00000 0.05 1.11
Q6 1 0.6784 0.3994 0.3469 11.00000 0.05 1.11
Q7 1 0.1076 0.3761 1.2799 11.00000 0.05 1.08
Q8 1 -0.1194 0.3834 1.3100 11.00000 0.05 1.00
Q9 1 0.0605 0.3258 1.2631 11.00000 0.05 0.99
Q10 1 0.1998 0.2434 1.0587 11.00000 0.05 0.98
;