# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_kerr_mr69

#-----------------------------------------------------
#--------------------COMPOUND 1b----------------------
#-----------------------------------------------------



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H51 B F4 Ir N2 P'
_chemical_formula_weight         953.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.4442 7.9887 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   19.5996(2)
_cell_length_b                   20.3256(3)
_cell_length_c                   20.7522(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3540(10)
_cell_angle_gamma                90.00
_cell_volume                     8264.82(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14636
_cell_measurement_theta_min      2.9702
_cell_measurement_theta_max      29.8356


_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3840
_exptl_absorpt_coefficient_mu    3.323
_exptl_absorpt_correction_T_min  0.74521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(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  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41947
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.50
_reflns_number_total             18942
_reflns_number_gt                12570
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    sir
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0169P)²+12.3971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18942
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_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 0.438338(6) 0.251757(8) 0.319595(6) 0.01189(4) Uani 1 1 d . . .
Ir2 Ir 0.042861(6) 0.251823(8) 0.216712(6) 0.01277(4) Uani 1 1 d . . .
P1 P 0.45007(5) 0.13633(5) 0.31780(5) 0.0153(2) Uani 1 1 d . . .
P2 P 0.02963(5) 0.36734(5) 0.21438(5) 0.0161(2) Uani 1 1 d . . .
F1 F 0.22541(14) 0.19298(13) 0.57068(12) 0.0381(7) Uani 1 1 d . . .
F2 F 0.29870(15) 0.11950(15) 0.52858(14) 0.0494(8) Uani 1 1 d . . .
F3 F 0.18559(15) 0.10940(15) 0.50920(15) 0.0543(9) Uani 1 1 d . . .
F4 F 0.24461(16) 0.19265(14) 0.46389(13) 0.0464(8) Uani 1 1 d . . .
F5 F 0.3200(9) 0.5588(7) 0.4918(10) 0.048(3) Uani 0.575(6) 1 d PDU A 1
F6 F 0.2056(4) 0.5830(4) 0.4934(5) 0.074(2) Uani 0.575(6) 1 d PDU A 1
F7 F 0.2793(8) 0.6548(8) 0.4510(13) 0.041(2) Uani 0.575(6) 1 d PDU A 1
F8 F 0.2484(5) 0.5636(4) 0.4010(4) 0.088(2) Uani 0.575(6) 1 d PDU A 1
B2 B 0.2654(5) 0.5892(8) 0.4614(5) 0.0414(16) Uani 0.575(6) 1 d PDU A 1
N1 N 0.53461(16) 0.28786(16) 0.42936(15) 0.0159(7) Uani 1 1 d . . .
N2 N 0.59640(16) 0.27733(16) 0.34480(15) 0.0173(7) Uani 1 1 d . . .
N3 N -0.11503(16) 0.22952(16) 0.18812(16) 0.0172(7) Uani 1 1 d . . .
N4 N -0.05171(16) 0.20673(16) 0.10737(15) 0.0181(7) Uani 1 1 d . . .
C1 C 0.53026(19) 0.27391(18) 0.36477(18) 0.0139(8) Uani 1 1 d . . .
C2 C 0.6019(2) 0.2991(2) 0.4490(2) 0.0219(9) Uani 1 1 d . . .
H2 H 0.6178 0.3095 0.4913 0.026 Uiso 1 1 calc R . .
C3 C 0.6402(2) 0.2924(2) 0.3966(2) 0.0239(10) Uani 1 1 d . . .
H3 H 0.6884 0.2972 0.3951 0.029 Uiso 1 1 calc R . .
C4 C 0.4779(2) 0.3084(2) 0.46913(18) 0.0164(8) Uani 1 1 d . . .
C5 C 0.4376(2) 0.26171(19) 0.49940(18) 0.0194(9) Uani 1 1 d . . .
C6 C 0.3826(2) 0.2845(2) 0.53456(19) 0.0222(9) Uani 1 1 d . . .
H6 H 0.3540 0.2535 0.5549 0.027 Uiso 1 1 calc R . .
C7 C 0.3685(2) 0.3510(2) 0.54072(19) 0.0229(9) Uani 1 1 d . . .
C8 C 0.4111(2) 0.3959(2) 0.51157(19) 0.0227(9) Uani 1 1 d . . .
H8 H 0.4020 0.4416 0.5157 0.027 Uiso 1 1 calc R . .
C9 C 0.4672(2) 0.37562(19) 0.47631(18) 0.0175(8) Uani 1 1 d . . .
C10 C 0.4524(2) 0.1896(2) 0.4973(2) 0.0285(11) Uani 1 1 d . . .
H10A H 0.4209 0.1662 0.5252 0.043 Uiso 1 1 calc R . .
H10B H 0.4994 0.1817 0.5123 0.043 Uiso 1 1 calc R . .
H10C H 0.4465 0.1736 0.4529 0.043 Uiso 1 1 calc R . .
C11 C 0.3085(2) 0.3743(2) 0.5793(2) 0.0336(11) Uani 1 1 d . . .
H11A H 0.3197 0.3703 0.6254 0.050 Uiso 1 1 calc R . .
H11B H 0.2685 0.3472 0.5686 0.050 Uiso 1 1 calc R . .
H11C H 0.2987 0.4204 0.5689 0.050 Uiso 1 1 calc R . .
C12 C 0.5146(2) 0.4274(2) 0.45044(19) 0.0211(9) Uani 1 1 d . . .
H12A H 0.5459 0.4422 0.4850 0.032 Uiso 1 1 calc R . .
H12B H 0.4877 0.4649 0.4344 0.032 Uiso 1 1 calc R . .
H12C H 0.5408 0.4088 0.4152 0.032 Uiso 1 1 calc R . .
C13 C 0.61782(19) 0.2846(2) 0.27835(19) 0.0194(9) Uani 1 1 d . . .
C14 C 0.64491(19) 0.2317(2) 0.2447(2) 0.0202(9) Uani 1 1 d . . .
C15 C 0.66174(18) 0.2428(2) 0.18054(19) 0.0241(10) Uani 1 1 d . . .
H15 H 0.6781 0.2070 0.1559 0.029 Uiso 1 1 calc R . .
C16 C 0.6556(2) 0.3037(2) 0.1514(2) 0.0256(10) Uani 1 1 d . . .
C17 C 0.6340(2) 0.3557(2) 0.1887(2) 0.0244(10) Uani 1 1 d . . .
H17 H 0.6319 0.3983 0.1700 0.029 Uiso 1 1 calc R . .
C18 C 0.6154(2) 0.3479(2) 0.2526(2) 0.0201(9) Uani 1 1 d . . .
C19 C 0.6596(2) 0.1660(2) 0.2754(2) 0.0268(10) Uani 1 1 d . . .
H19A H 0.6912 0.1719 0.3123 0.040 Uiso 1 1 calc R . .
H19B H 0.6801 0.1367 0.2438 0.040 Uiso 1 1 calc R . .
H19C H 0.6169 0.1467 0.2903 0.040 Uiso 1 1 calc R . .
C20 C 0.6743(2) 0.3137(3) 0.0817(2) 0.0390(13) Uani 1 1 d . . .
H20A H 0.6999 0.2754 0.0667 0.058 Uiso 1 1 calc R . .
H20B H 0.7025 0.3533 0.0781 0.058 Uiso 1 1 calc R . .
H20C H 0.6326 0.3189 0.0552 0.058 Uiso 1 1 calc R . .
C21 C 0.5973(2) 0.4071(2) 0.2919(2) 0.0256(10) Uani 1 1 d . . .
H21A H 0.5542 0.3991 0.3135 0.038 Uiso 1 1 calc R . .
H21B H 0.5925 0.4455 0.2636 0.038 Uiso 1 1 calc R . .
H21C H 0.6335 0.4153 0.3243 0.038 Uiso 1 1 calc R . .
C22 C 0.5019(2) 0.0868(2) 0.37495(18) 0.0196(9) Uani 1 1 d . . .
C23 C 0.4866(2) 0.0209(2) 0.3863(2) 0.0285(10) Uani 1 1 d . . .
H23 H 0.4450 0.0028 0.3699 0.034 Uiso 1 1 calc R . .
C24 C 0.5317(3) -0.0186(2) 0.4215(2) 0.0368(12) Uani 1 1 d . . .
H24 H 0.5207 -0.0634 0.4290 0.044 Uiso 1 1 calc R . .
C25 C 0.5922(3) 0.0066(2) 0.4456(2) 0.0384(13) Uani 1 1 d . . .
H25 H 0.6233 -0.0208 0.4690 0.046 Uiso 1 1 calc R . .
C26 C 0.6072(2) 0.0719(2) 0.4355(2) 0.0331(11) Uani 1 1 d . . .
H26 H 0.6486 0.0897 0.4526 0.040 Uiso 1 1 calc R . .
C27 C 0.5627(2) 0.1119(2) 0.4006(2) 0.0235(10) Uani 1 1 d . . .
H27 H 0.5737 0.1569 0.3942 0.028 Uiso 1 1 calc R . .
C28 C 0.49029(19) 0.1145(2) 0.24178(18) 0.0176(9) Uani 1 1 d . . .
C29 C 0.4912(2) 0.1604(2) 0.19185(19) 0.0216(9) Uani 1 1 d . . .
H29 H 0.4677 0.2009 0.1963 0.026 Uiso 1 1 calc R . .
C30 C 0.5258(2) 0.1476(2) 0.1359(2) 0.0265(10) Uani 1 1 d . . .
H30 H 0.5252 0.1788 0.1018 0.032 Uiso 1 1 calc R . .
C31 C 0.5611(2) 0.0895(2) 0.1297(2) 0.0271(10) Uani 1 1 d . . .
H31 H 0.5865 0.0818 0.0921 0.032 Uiso 1 1 calc R . .
C32 C 0.5599(2) 0.0423(2) 0.1777(2) 0.0286(11) Uani 1 1 d . . .
H32 H 0.5831 0.0016 0.1725 0.034 Uiso 1 1 calc R . .
C33 C 0.5242(2) 0.0550(2) 0.2335(2) 0.0233(9) Uani 1 1 d . . .
H33 H 0.5229 0.0226 0.2665 0.028 Uiso 1 1 calc R . .
C34 C 0.3694(2) 0.09044(19) 0.31643(19) 0.0190(9) Uani 1 1 d . . .
C35 C 0.3429(2) 0.06194(19) 0.2607(2) 0.0205(9) Uani 1 1 d . . .
H35 H 0.3670 0.0660 0.2217 0.025 Uiso 1 1 calc R . .
C36 C 0.2815(2) 0.0274(2) 0.2609(2) 0.0256(10) Uani 1 1 d . . .
H36 H 0.2639 0.0078 0.2224 0.031 Uiso 1 1 calc R . .
C37 C 0.2465(2) 0.0220(2) 0.3176(2) 0.0287(11) Uani 1 1 d . . .
H37 H 0.2049 -0.0019 0.3182 0.034 Uiso 1 1 calc R . .
C38 C 0.2713(2) 0.0510(2) 0.3734(2) 0.0291(11) Uani 1 1 d . . .
H38 H 0.2464 0.0476 0.4120 0.035 Uiso 1 1 calc R . .
C39 C 0.3325(2) 0.0851(2) 0.3731(2) 0.0240(10) Uani 1 1 d . . .
H39 H 0.3496 0.1049 0.4117 0.029 Uiso 1 1 calc R . .
C40 C 0.4165(2) 0.35859(18) 0.31972(19) 0.0183(9) Uani 1 1 d . . .
H40 H 0.4502 0.3628 0.3532 0.022 Uiso 1 1 calc R . .
C41 C 0.4382(2) 0.33951(18) 0.25933(19) 0.0187(9) Uani 1 1 d . . .
H41 H 0.4855 0.3308 0.2549 0.022 Uiso 1 1 calc R . .
C42 C 0.3928(2) 0.3316(2) 0.2003(2) 0.0228(9) Uani 1 1 d . . .
H42A H 0.4187 0.3090 0.1664 0.027 Uiso 1 1 calc R . .
H42B H 0.3800 0.3757 0.1838 0.027 Uiso 1 1 calc R . .
C43 C 0.3279(2) 0.2926(2) 0.2128(2) 0.0233(9) Uani 1 1 d . . .
H43A H 0.3118 0.2715 0.1722 0.028 Uiso 1 1 calc R . .
H43B H 0.2918 0.3231 0.2270 0.028 Uiso 1 1 calc R . .
C44 C 0.33987(18) 0.23987(19) 0.26419(18) 0.0166(8) Uani 1 1 d . . .
H44 H 0.3561 0.1981 0.2508 0.020 Uiso 1 1 calc R . .
C45 C 0.32836(17) 0.2493(2) 0.32962(18) 0.0168(8) Uani 1 1 d . . .
H45 H 0.3354 0.2125 0.3572 0.020 Uiso 1 1 calc R . .
C46 C 0.3058(2) 0.31214(19) 0.3605(2) 0.0222(9) Uani 1 1 d . . .
H46A H 0.3132 0.3086 0.4077 0.027 Uiso 1 1 calc R . .
H46B H 0.2562 0.3179 0.3520 0.027 Uiso 1 1 calc R . .
C47 C 0.3432(2) 0.37317(19) 0.3363(2) 0.0207(9) Uani 1 1 d . . .
H47A H 0.3189 0.3905 0.2975 0.025 Uiso 1 1 calc R . .
H47B H 0.3425 0.4077 0.3699 0.025 Uiso 1 1 calc R . .
C48 C -0.04801(19) 0.22762(19) 0.17038(18) 0.0159(8) Uani 1 1 d . . .
C49 C -0.1585(2) 0.2109(2) 0.1376(2) 0.0221(9) Uani 1 1 d . . .
H49 H -0.2069 0.2084 0.1385 0.026 Uiso 1 1 calc R . .
C50 C -0.1193(2) 0.1970(2) 0.0872(2) 0.0229(10) Uani 1 1 d . . .
H50 H -0.1348 0.1832 0.0457 0.027 Uiso 1 1 calc R . .
C51 C -0.13841(19) 0.2304(2) 0.25416(19) 0.0181(9) Uani 1 1 d . . .
C52 C -0.1671(2) 0.2866(2) 0.2807(2) 0.0224(9) Uani 1 1 d . . .
C53 C -0.1854(2) 0.2836(2) 0.3448(2) 0.0266(10) Uani 1 1 d . . .
H53 H -0.2030 0.3221 0.3645 0.032 Uiso 1 1 calc R . .
C54 C -0.1791(2) 0.2273(2) 0.3811(2) 0.0273(11) Uani 1 1 d . . .
C55 C -0.1561(2) 0.1705(2) 0.3516(2) 0.0270(10) Uani 1 1 d . . .
H55 H -0.1537 0.1307 0.3756 0.032 Uiso 1 1 calc R . .
C56 C -0.13629(19) 0.1707(2) 0.2875(2) 0.0199(9) Uani 1 1 d . . .
C57 C -0.1829(2) 0.3469(2) 0.2410(2) 0.0294(11) Uani 1 1 d . . .
H57A H -0.2065 0.3793 0.2675 0.044 Uiso 1 1 calc R . .
H57B H -0.2122 0.3348 0.2040 0.044 Uiso 1 1 calc R . .
H57C H -0.1403 0.3660 0.2257 0.044 Uiso 1 1 calc R . .
C58 C -0.1989(3) 0.2244(3) 0.4513(2) 0.0419(13) Uani 1 1 d . . .
H58A H -0.2155 0.2676 0.4648 0.063 Uiso 1 1 calc R . .
H58B H -0.1590 0.2121 0.4780 0.063 Uiso 1 1 calc R . .
H58C H -0.2350 0.1916 0.4565 0.063 Uiso 1 1 calc R . .
C59 C -0.1200(2) 0.1067(2) 0.2542(2) 0.0253(10) Uani 1 1 d . . .
H59A H -0.1524 0.0998 0.2181 0.038 Uiso 1 1 calc R . .
H59B H -0.1235 0.0703 0.2849 0.038 Uiso 1 1 calc R . .
H59C H -0.0735 0.1085 0.2379 0.038 Uiso 1 1 calc R . .
C61 C 0.0044(2) 0.1811(2) 0.06964(19) 0.0198(9) Uani 1 1 d . . .
C62 C 0.0495(2) 0.2239(2) 0.0402(2) 0.0218(9) Uani 1 1 d . . .
C63 C 0.1026(2) 0.1959(2) 0.0051(2) 0.0255(10) Uani 1 1 d . . .
H63 H 0.1349 0.2240 -0.0143 0.031 Uiso 1 1 calc R . .
C64 C 0.1094(2) 0.1287(2) -0.0018(2) 0.0263(10) Uani 1 1 d . . .
C65 C 0.0620(2) 0.0881(2) 0.02691(19) 0.0249(10) Uani 1 1 d . . .
H65 H 0.0662 0.0418 0.0221 0.030 Uiso 1 1 calc R . .
C66 C 0.0087(2) 0.1130(2) 0.06258(19) 0.0212(9) Uani 1 1 d . . .
C67 C 0.0428(2) 0.2969(2) 0.0429(2) 0.0282(11) Uani 1 1 d . . .
H67A H -0.0037 0.3096 0.0297 0.042 Uiso 1 1 calc R . .
H67B H 0.0754 0.3170 0.0136 0.042 Uiso 1 1 calc R . .
H67C H 0.0524 0.3121 0.0870 0.042 Uiso 1 1 calc R . .
C68 C 0.1660(2) 0.0996(3) -0.0413(2) 0.0379(12) Uani 1 1 d . . .
H68A H 0.1520 0.0993 -0.0869 0.057 Uiso 1 1 calc R . .
H68B H 0.1753 0.0545 -0.0269 0.057 Uiso 1 1 calc R . .
H68C H 0.2074 0.1262 -0.0355 0.057 Uiso 1 1 calc R . .
C69 C -0.0428(2) 0.0654(2) 0.0895(2) 0.0268(10) Uani 1 1 d . . .
H69A H -0.0864 0.0702 0.0660 0.040 Uiso 1 1 calc R . .
H69B H -0.0491 0.0749 0.1353 0.040 Uiso 1 1 calc R . .
H69C H -0.0260 0.0203 0.0847 0.040 Uiso 1 1 calc R . .
C71 C -0.0177(2) 0.4134(2) 0.15175(19) 0.0185(9) Uani 1 1 d . . .
C72 C -0.0733(2) 0.3856(2) 0.11931(19) 0.0237(10) Uani 1 1 d . . .
H72 H -0.0854 0.3413 0.1283 0.028 Uiso 1 1 calc R . .
C73 C -0.1116(2) 0.4210(2) 0.0740(2) 0.0328(11) Uani 1 1 d . . .
H73 H -0.1505 0.4013 0.0535 0.039 Uiso 1 1 calc R . .
C74 C -0.0933(2) 0.4848(2) 0.0586(2) 0.0308(11) Uani 1 1 d . . .
H74 H -0.1187 0.5089 0.0270 0.037 Uiso 1 1 calc R . .
C75 C -0.0377(2) 0.5129(2) 0.0899(2) 0.0317(11) Uani 1 1 d . . .
H75 H -0.0246 0.5565 0.0795 0.038 Uiso 1 1 calc R . .
C76 C -0.0009(2) 0.4782(2) 0.1362(2) 0.0268(10) Uani 1 1 d . . .
H76 H 0.0365 0.4989 0.1579 0.032 Uiso 1 1 calc R . .
C77 C -0.01367(19) 0.38937(19) 0.28870(19) 0.0175(9) Uani 1 1 d . . .
C78 C -0.0531(2) 0.4460(2) 0.2944(2) 0.0269(10) Uani 1 1 d . . .
H78 H -0.0565 0.4764 0.2597 0.032 Uiso 1 1 calc R . .
C79 C -0.0875(2) 0.4578(2) 0.3510(2) 0.0318(11) Uani 1 1 d . . .
H79 H -0.1150 0.4961 0.3545 0.038 Uiso 1 1 calc R . .
C80 C -0.0824(2) 0.4149(2) 0.4022(2) 0.0265(10) Uani 1 1 d . . .
H80 H -0.1067 0.4232 0.4405 0.032 Uiso 1 1 calc R . .
C81 C -0.0419(2) 0.3599(2) 0.3975(2) 0.0248(10) Uani 1 1 d . . .
H81 H -0.0372 0.3307 0.4331 0.030 Uiso 1 1 calc R . .
C82 C -0.0079(2) 0.3469(2) 0.34106(19) 0.0209(9) Uani 1 1 d . . .
H82 H 0.0195 0.3086 0.3381 0.025 Uiso 1 1 calc R . .
C83 C 0.1102(2) 0.41337(19) 0.21934(19) 0.0182(9) Uani 1 1 d . . .
C84 C 0.1348(2) 0.43973(19) 0.2773(2) 0.0219(9) Uani 1 1 d . . .
H84 H 0.1078 0.4375 0.3146 0.026 Uiso 1 1 calc R . .
C85 C 0.1990(2) 0.4694(2) 0.2810(2) 0.0277(10) Uani 1 1 d . . .
H85 H 0.2161 0.4861 0.3209 0.033 Uiso 1 1 calc R . .
C86 C 0.2375(2) 0.4742(2) 0.2264(2) 0.0323(11) Uani 1 1 d . . .
H86 H 0.2809 0.4951 0.2287 0.039 Uiso 1 1 calc R . .
C87 C 0.2134(2) 0.4489(2) 0.1683(2) 0.0315(11) Uani 1 1 d . . .
H87 H 0.2402 0.4525 0.1309 0.038 Uiso 1 1 calc R . .
C88 C 0.1500(2) 0.4182(2) 0.1646(2) 0.0246(10) Uani 1 1 d . . .
H88 H 0.1337 0.4005 0.1248 0.030 Uiso 1 1 calc R . .
C89 C 0.0434(2) 0.16712(19) 0.2805(2) 0.0206(9) Uani 1 1 d . . .
H89 H -0.0040 0.1760 0.2842 0.025 Uiso 1 1 calc R . .
C90 C 0.0661(2) 0.14546(19) 0.2207(2) 0.0222(9) Uani 1 1 d . . .
H90 H 0.0329 0.1388 0.1872 0.027 Uiso 1 1 calc R . .
C91 C 0.1399(2) 0.1319(2) 0.2057(2) 0.0291(11) Uani 1 1 d . . .
H91A H 0.1418 0.0965 0.1730 0.035 Uiso 1 1 calc R . .
H91B H 0.1638 0.1159 0.2452 0.035 Uiso 1 1 calc R . .
C92 C 0.1772(2) 0.1923(2) 0.1806(2) 0.0248(10) Uani 1 1 d . . .
H92A H 0.2266 0.1875 0.1908 0.030 Uiso 1 1 calc R . .
H92B H 0.1714 0.1940 0.1331 0.030 Uiso 1 1 calc R . .
C93 C 0.15272(17) 0.2562(2) 0.20843(18) 0.0165(8) Uani 1 1 d . . .
H93 H 0.1449 0.2917 0.1795 0.020 Uiso 1 1 calc R . .
C94 C 0.14054(19) 0.26717(19) 0.27359(19) 0.0176(9) Uani 1 1 d . . .
H94 H 0.1234 0.3090 0.2855 0.021 Uiso 1 1 calc R . .
C95 C 0.1528(2) 0.2169(2) 0.3265(2) 0.0230(9) Uani 1 1 d . . .
H95A H 0.1681 0.2397 0.3664 0.028 Uiso 1 1 calc R . .
H95B H 0.1896 0.1866 0.3137 0.028 Uiso 1 1 calc R . .
C96 C 0.0884(2) 0.1774(2) 0.3397(2) 0.0253(10) Uani 1 1 d . . .
H96A H 0.1018 0.1340 0.3575 0.030 Uiso 1 1 calc R . .
H96B H 0.0619 0.2006 0.3728 0.030 Uiso 1 1 calc R . .
B1 B 0.2385(3) 0.1540(3) 0.5179(3) 0.0267(11) Uani 1 1 d . . .
B3 B 0.2653(7) 0.5896(11) 0.4727(8) 0.0414(16) Uani 0.425(6) 1 d PDU A 2
F10 F 0.2157(6) 0.5600(6) 0.4347(7) 0.088(2) Uani 0.425(6) 1 d PDU A 2
F11 F 0.2301(5) 0.6089(6) 0.5260(6) 0.074(2) Uani 0.425(6) 1 d PDU A 2
F12 F 0.2943(12) 0.6453(11) 0.4473(18) 0.041(2) Uani 0.425(6) 1 d PDU A 2
F9 F 0.3150(13) 0.5425(10) 0.4808(14) 0.048(3) Uani 0.425(6) 1 d PDU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.061(4) . ?
Ir1 C45 2.171(3) . ?
Ir1 C41 2.178(4) . ?
Ir1 C40 2.213(4) . ?
Ir1 C44 2.236(4) . ?
Ir1 P1 2.3578(10) . ?
Ir2 C48 2.063(4) . ?
Ir2 C93 2.166(3) . ?
Ir2 C89 2.172(4) . ?
Ir2 C90 2.211(4) . ?
Ir2 C94 2.247(4) . ?
Ir2 P2 2.3626(11) . ?
P1 C28 1.835(4) . ?
P1 C34 1.836(4) . ?
P1 C22 1.842(4) . ?
P2 C77 1.833(4) . ?
P2 C71 1.836(4) . ?
P2 C83 1.836(4) . ?
F1 B1 1.381(6) . ?
F2 B1 1.387(6) . ?
F3 B1 1.386(6) . ?
F4 B1 1.376(6) . ?
F5 B2 1.376(8) . ?
F6 B2 1.368(8) . ?
F7 B2 1.379(9) . ?
F8 B2 1.390(8) . ?
N1 C1 1.371(5) . ?
N1 C2 1.390(5) . ?
N1 C4 1.461(5) . ?
N2 C1 1.372(5) . ?
N2 C3 1.394(5) . ?
N2 C13 1.458(5) . ?
N3 C48 1.373(5) . ?
N3 C49 1.388(5) . ?
N3 C51 1.455(5) . ?
N4 C48 1.375(5) . ?
N4 C50 1.394(5) . ?
N4 C61 1.461(5) . ?
C2 C3 1.342(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.391(5) . ?
C4 C5 1.394(5) . ?
C5 C6 1.395(5) . ?
C5 C10 1.495(5) . ?
C6 C7 1.385(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 C11 1.514(5) . ?
C8 C9 1.397(5) . ?
C8 H8 0.9500 . ?
C9 C12 1.511(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.393(6) . ?
C13 C18 1.395(6) . ?
C14 C15 1.398(6) . ?
C14 C19 1.504(6) . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(6) . ?
C16 C20 1.515(6) . ?
C17 C18 1.393(5) . ?
C17 H17 0.9500 . ?
C18 C21 1.500(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.390(6) . ?
C22 C23 1.395(6) . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.392(5) . ?
C28 C29 1.394(5) . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 C39 1.399(5) . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.388(5) . ?
C40 C47 1.514(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.506(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.525(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.526(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.395(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.500(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.532(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 C50 1.341(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.391(5) . ?
C51 C56 1.399(5) . ?
C52 C53 1.389(6) . ?
C52 C57 1.505(6) . ?
C53 C54 1.373(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(6) . ?
C54 C58 1.519(6) . ?
C55 C56 1.394(6) . ?
C55 H55 0.9500 . ?
C56 C59 1.511(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C62 1.391(6) . ?
C61 C66 1.396(6) . ?
C62 C63 1.405(6) . ?
C62 C67 1.491(6) . ?
C63 C64 1.381(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(6) . ?
C64 C68 1.514(6) . ?
C65 C66 1.391(5) . ?
C65 H65 0.9500 . ?
C66 C69 1.514(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.389(6) . ?
C71 C76 1.396(6) . ?
C72 C73 1.391(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.378(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.381(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.390(5) . ?
C77 C78 1.392(5) . ?
C78 C79 1.391(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.376(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.376(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.387(5) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.393(5) . ?
C83 C88 1.397(6) . ?
C84 C85 1.395(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.379(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.384(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.392(6) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.400(6) . ?
C89 C96 1.510(5) . ?
C89 H89 0.9500 . ?
C90 C91 1.512(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.527(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.504(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.397(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.514(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.526(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
B3 F9 1.375(9) . ?
B3 F10 1.375(9) . ?
B3 F11 1.375(9) . ?
B3 F12 1.377(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C45 145.16(14) . . ?
C1 Ir1 C41 94.09(15) . . ?
C45 Ir1 C41 94.95(15) . . ?
C1 Ir1 C40 87.25(15) . . ?
C45 Ir1 C40 80.22(15) . . ?
C41 Ir1 C40 36.85(14) . . ?
C1 Ir1 C44 172.78(14) . . ?
C45 Ir1 C44 36.86(13) . . ?
C41 Ir1 C44 78.70(14) . . ?
C40 Ir1 C44 86.68(15) . . ?
C1 Ir1 P1 98.05(11) . . ?
C45 Ir1 P1 94.35(11) . . ?
C41 Ir1 P1 143.56(11) . . ?
C40 Ir1 P1 174.41(11) . . ?
C44 Ir1 P1 88.15(10) . . ?
C48 Ir2 C93 145.23(14) . . ?
C48 Ir2 C89 94.97(15) . . ?
C93 Ir2 C89 95.18(15) . . ?
C48 Ir2 C90 87.66(15) . . ?
C93 Ir2 C90 80.69(15) . . ?
C89 Ir2 C90 37.25(15) . . ?
C48 Ir2 C94 173.32(14) . . ?
C93 Ir2 C94 36.85(14) . . ?
C89 Ir2 C94 78.35(14) . . ?
C90 Ir2 C94 86.78(15) . . ?
C48 Ir2 P2 97.71(11) . . ?
C93 Ir2 P2 93.83(11) . . ?
C89 Ir2 P2 143.05(11) . . ?
C90 Ir2 P2 174.34(11) . . ?
C94 Ir2 P2 87.97(10) . . ?
C28 P1 C34 104.56(18) . . ?
C28 P1 C22 100.37(18) . . ?
C34 P1 C22 101.20(19) . . ?
C28 P1 Ir1 107.35(14) . . ?
C34 P1 Ir1 114.93(13) . . ?
C22 P1 Ir1 125.86(14) . . ?
C77 P2 C71 103.59(18) . . ?
C77 P2 C83 104.05(18) . . ?
C71 P2 C83 101.47(18) . . ?
C77 P2 Ir2 106.16(13) . . ?
C71 P2 Ir2 125.11(14) . . ?
C83 P2 Ir2 114.30(13) . . ?
F6 B2 F5 113.6(15) . . ?
F6 B2 F7 109.8(13) . . ?
F5 B2 F7 110.7(12) . . ?
F6 B2 F8 102.3(8) . . ?
F5 B2 F8 114.4(12) . . ?
F7 B2 F8 105.4(16) . . ?
C1 N1 C2 110.9(3) . . ?
C1 N1 C4 125.5(3) . . ?
C2 N1 C4 121.1(3) . . ?
C1 N2 C3 110.4(3) . . ?
C1 N2 C13 125.9(3) . . ?
C3 N2 C13 121.4(3) . . ?
C48 N3 C49 111.3(3) . . ?
C48 N3 C51 125.3(3) . . ?
C49 N3 C51 120.9(3) . . ?
C48 N4 C50 110.9(3) . . ?
C48 N4 C61 126.6(3) . . ?
C50 N4 C61 120.8(3) . . ?
N1 C1 N2 104.3(3) . . ?
N1 C1 Ir1 121.6(3) . . ?
N2 C1 Ir1 134.1(3) . . ?
C3 C2 N1 107.0(4) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C9 C4 C5 122.1(4) . . ?
C9 C4 N1 117.4(3) . . ?
C5 C4 N1 120.5(3) . . ?
C4 C5 C6 117.5(4) . . ?
C4 C5 C10 122.8(4) . . ?
C6 C5 C10 119.6(4) . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 118.6(4) . . ?
C6 C7 C11 120.8(4) . . ?
C8 C7 C11 120.6(4) . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 118.0(4) . . ?
C4 C9 C12 123.4(3) . . ?
C8 C9 C12 118.6(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.0(4) . . ?
C14 C13 N2 121.2(4) . . ?
C18 C13 N2 116.6(4) . . ?
C13 C14 C15 117.0(4) . . ?
C13 C14 C19 122.9(4) . . ?
C15 C14 C19 120.0(4) . . ?
C16 C15 C14 122.8(4) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C17 117.7(4) . . ?
C15 C16 C20 121.2(4) . . ?
C17 C16 C20 121.0(4) . . ?
C16 C17 C18 122.5(4) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C13 117.5(4) . . ?
C17 C18 C21 119.9(4) . . ?
C13 C18 C21 122.6(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.2(4) . . ?
C27 C22 P1 120.0(3) . . ?
C23 C22 P1 121.1(3) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 120.8(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C33 C28 C29 118.3(4) . . ?
C33 C28 P1 122.1(3) . . ?
C29 C28 P1 119.4(3) . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 119.1(4) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C28 C33 C32 121.0(4) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C39 118.7(4) . . ?
C35 C34 P1 122.1(3) . . ?
C39 C34 P1 119.2(3) . . ?
C34 C35 C36 121.0(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.0(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 120.4(4) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C41 C40 C47 124.9(4) . . ?
C41 C40 Ir1 70.2(2) . . ?
C47 C40 Ir1 112.1(3) . . ?
C41 C40 H40 117.6 . . ?
C47 C40 H40 117.6 . . ?
Ir1 C40 H40 87.6 . . ?
C40 C41 C42 125.2(4) . . ?
C40 C41 Ir1 72.9(2) . . ?
C42 C41 Ir1 111.8(3) . . ?
C40 C41 H41 117.4 . . ?
C42 C41 H41 117.4 . . ?
Ir1 C41 H41 85.1 . . ?
C41 C42 C43 113.3(3) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 111.6(3) . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C43 123.9(4) . . ?
C45 C44 Ir1 69.0(2) . . ?
C43 C44 Ir1 113.5(2) . . ?
C45 C44 H44 118.0 . . ?
C43 C44 H44 118.0 . . ?
Ir1 C44 H44 87.5 . . ?
C44 C45 C46 126.0(4) . . ?
C44 C45 Ir1 74.1(2) . . ?
C46 C45 Ir1 108.9(2) . . ?
C44 C45 H45 117.0 . . ?
C46 C45 H45 117.0 . . ?
Ir1 C45 H45 86.8 . . ?
C45 C46 C47 113.7(3) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C40 C47 C46 112.3(3) . . ?
C40 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C40 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
N3 C48 N4 103.6(3) . . ?
N3 C48 Ir2 133.6(3) . . ?
N4 C48 Ir2 122.8(3) . . ?
C50 C49 N3 107.1(3) . . ?
C50 C49 H49 126.5 . . ?
N3 C49 H49 126.5 . . ?
C49 C50 N4 107.1(4) . . ?
C49 C50 H50 126.4 . . ?
N4 C50 H50 126.4 . . ?
C52 C51 C56 121.6(4) . . ?
C52 C51 N3 121.5(4) . . ?
C56 C51 N3 116.7(3) . . ?
C53 C52 C51 117.3(4) . . ?
C53 C52 C57 120.3(4) . . ?
C51 C52 C57 122.2(4) . . ?
C54 C53 C52 122.7(4) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C55 118.6(4) . . ?
C53 C54 C58 122.5(4) . . ?
C55 C54 C58 118.9(4) . . ?
C54 C55 C56 121.2(4) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 118.0(4) . . ?
C55 C56 C59 120.1(4) . . ?
C51 C56 C59 121.7(4) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C61 C66 122.2(4) . . ?
C62 C61 N4 120.5(4) . . ?
C66 C61 N4 117.2(4) . . ?
C61 C62 C63 117.5(4) . . ?
C61 C62 C67 123.3(4) . . ?
C63 C62 C67 119.3(4) . . ?
C64 C63 C62 122.0(4) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C65 118.4(4) . . ?
C63 C64 C68 121.1(4) . . ?
C65 C64 C68 120.5(4) . . ?
C64 C65 C66 122.1(4) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C65 C66 C61 117.7(4) . . ?
C65 C66 C69 118.6(4) . . ?
C61 C66 C69 123.6(4) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C71 C76 117.3(4) . . ?
C72 C71 P2 120.8(3) . . ?
C76 C71 P2 121.8(3) . . ?
C71 C72 C73 121.5(4) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C74 C73 C72 120.1(5) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 119.0(4) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C76 120.7(4) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C75 C76 C71 121.3(4) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?
C82 C77 C78 118.8(4) . . ?
C82 C77 P2 118.4(3) . . ?
C78 C77 P2 122.8(3) . . ?
C79 C78 C77 119.7(4) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C80 C79 C78 121.0(4) . . ?
C80 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?
C81 C80 C79 119.5(4) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C80 C81 C82 120.3(4) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C81 C82 C77 120.7(4) . . ?
C81 C82 H82 119.7 . . ?
C77 C82 H82 119.7 . . ?
C84 C83 C88 119.1(4) . . ?
C84 C83 P2 121.7(3) . . ?
C88 C83 P2 119.1(3) . . ?
C83 C84 C85 120.5(4) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
C86 C85 C84 119.8(4) . . ?
C86 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C85 C86 C87 120.4(4) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C86 C87 C88 120.1(4) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 C83 120.1(4) . . ?
C87 C88 H88 119.9 . . ?
C83 C88 H88 119.9 . . ?
C90 C89 C96 124.9(4) . . ?
C90 C89 Ir2 72.9(2) . . ?
C96 C89 Ir2 112.3(3) . . ?
C90 C89 H89 117.5 . . ?
C96 C89 H89 117.5 . . ?
Ir2 C89 H89 84.7 . . ?
C89 C90 C91 124.5(4) . . ?
C89 C90 Ir2 69.9(2) . . ?
C91 C90 Ir2 111.6(3) . . ?
C89 C90 H90 117.8 . . ?
C91 C90 H90 117.8 . . ?
Ir2 C90 H90 88.5 . . ?
C90 C91 C92 113.1(3) . . ?
C90 C91 H91A 109.0 . . ?
C92 C91 H91A 109.0 . . ?
C90 C91 H91B 109.0 . . ?
C92 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C93 C92 C91 113.8(3) . . ?
C93 C92 H92A 108.8 . . ?
C91 C92 H92A 108.8 . . ?
C93 C92 H92B 108.8 . . ?
C91 C92 H92B 108.8 . . ?
H92A C92 H92B 107.7 . . ?
C94 C93 C92 125.0(4) . . ?
C94 C93 Ir2 74.7(2) . . ?
C92 C93 Ir2 108.8(3) . . ?
C94 C93 H93 117.5 . . ?
C92 C93 H93 117.5 . . ?
Ir2 C93 H93 86.3 . . ?
C93 C94 C95 124.5(4) . . ?
C93 C94 Ir2 68.4(2) . . ?
C95 C94 Ir2 113.9(2) . . ?
C93 C94 H94 117.8 . . ?
C95 C94 H94 117.8 . . ?
Ir2 C94 H94 87.7 . . ?
C94 C95 C96 111.6(3) . . ?
C94 C95 H95A 109.3 . . ?
C96 C95 H95A 109.3 . . ?
C94 C95 H95B 109.3 . . ?
C96 C95 H95B 109.3 . . ?
H95A C95 H95B 108.0 . . ?
C89 C96 C95 113.4(3) . . ?
C89 C96 H96A 108.9 . . ?
C95 C96 H96A 108.9 . . ?
C89 C96 H96B 108.9 . . ?
C95 C96 H96B 108.9 . . ?
H96A C96 H96B 107.7 . . ?
F4 B1 F1 109.9(4) . . ?
F4 B1 F3 110.3(4) . . ?
F1 B1 F3 109.1(4) . . ?
F4 B1 F2 109.2(4) . . ?
F1 B1 F2 109.6(4) . . ?
F3 B1 F2 108.7(4) . . ?
F9 B3 F10 104.7(17) . . ?
F9 B3 F11 118(2) . . ?
F10 B3 F11 103.0(10) . . ?
F9 B3 F12 108.8(16) . . ?
F10 B3 F12 116(2) . . ?
F11 B3 F12 107.0(18) . . ?

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
C1 Ir1 P1 C28 -90.81(17) . . . . ?
C45 Ir1 P1 C28 121.83(16) . . . . ?
C41 Ir1 P1 C28 17.4(2) . . . . ?
C40 Ir1 P1 C28 107.8(11) . . . . ?
C44 Ir1 P1 C28 85.46(16) . . . . ?
C1 Ir1 P1 C34 153.36(18) . . . . ?
C45 Ir1 P1 C34 6.00(18) . . . . ?
C41 Ir1 P1 C34 -98.4(2) . . . . ?
C40 Ir1 P1 C34 -8.0(11) . . . . ?
C44 Ir1 P1 C34 -30.36(17) . . . . ?
C1 Ir1 P1 C22 26.48(19) . . . . ?
C45 Ir1 P1 C22 -120.88(18) . . . . ?
C41 Ir1 P1 C22 134.7(2) . . . . ?
C40 Ir1 P1 C22 -134.9(11) . . . . ?
C44 Ir1 P1 C22 -157.25(18) . . . . ?
C48 Ir2 P2 C77 90.08(17) . . . . ?
C93 Ir2 P2 C77 -122.79(16) . . . . ?
C89 Ir2 P2 C77 -18.9(2) . . . . ?
C90 Ir2 P2 C77 -108.3(12) . . . . ?
C94 Ir2 P2 C77 -86.39(16) . . . . ?
C48 Ir2 P2 C71 -30.10(19) . . . . ?
C93 Ir2 P2 C71 117.04(18) . . . . ?
C89 Ir2 P2 C71 -139.1(2) . . . . ?
C90 Ir2 P2 C71 131.6(12) . . . . ?
C94 Ir2 P2 C71 153.43(18) . . . . ?
C48 Ir2 P2 C83 -155.83(18) . . . . ?
C93 Ir2 P2 C83 -8.70(18) . . . . ?
C89 Ir2 P2 C83 95.2(2) . . . . ?
C90 Ir2 P2 C83 5.8(12) . . . . ?
C94 Ir2 P2 C83 27.70(17) . . . . ?
C2 N1 C1 N2 -0.5(4) . . . . ?
C4 N1 C1 N2 161.8(3) . . . . ?
C2 N1 C1 Ir1 178.1(3) . . . . ?
C4 N1 C1 Ir1 -19.6(5) . . . . ?
C3 N2 C1 N1 0.6(4) . . . . ?
C13 N2 C1 N1 -161.9(4) . . . . ?
C3 N2 C1 Ir1 -177.7(3) . . . . ?
C13 N2 C1 Ir1 19.8(6) . . . . ?
C45 Ir1 C1 N1 9.9(5) . . . . ?
C41 Ir1 C1 N1 114.6(3) . . . . ?
C40 Ir1 C1 N1 78.4(3) . . . . ?
C44 Ir1 C1 N1 111.2(11) . . . . ?
P1 Ir1 C1 N1 -99.8(3) . . . . ?
C45 Ir1 C1 N2 -172.0(3) . . . . ?
C41 Ir1 C1 N2 -67.3(4) . . . . ?
C40 Ir1 C1 N2 -103.5(4) . . . . ?
C44 Ir1 C1 N2 -70.7(12) . . . . ?
P1 Ir1 C1 N2 78.2(4) . . . . ?
C1 N1 C2 C3 0.2(5) . . . . ?
C4 N1 C2 C3 -163.0(3) . . . . ?
N1 C2 C3 N2 0.2(5) . . . . ?
C1 N2 C3 C2 -0.5(5) . . . . ?
C13 N2 C3 C2 162.9(4) . . . . ?
C1 N1 C4 C9 -92.7(5) . . . . ?
C2 N1 C4 C9 67.9(5) . . . . ?
C1 N1 C4 C5 88.6(5) . . . . ?
C2 N1 C4 C5 -110.8(4) . . . . ?
C9 C4 C5 C6 3.8(6) . . . . ?
N1 C4 C5 C6 -177.5(3) . . . . ?
C9 C4 C5 C10 -174.1(4) . . . . ?
N1 C4 C5 C10 4.6(6) . . . . ?
C4 C5 C6 C7 -1.1(6) . . . . ?
C10 C5 C6 C7 176.8(4) . . . . ?
C5 C6 C7 C8 -0.9(6) . . . . ?
C5 C6 C7 C11 -179.9(4) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C11 C7 C8 C9 179.3(4) . . . . ?
C5 C4 C9 C8 -4.4(6) . . . . ?
N1 C4 C9 C8 176.9(3) . . . . ?
C5 C4 C9 C12 172.9(4) . . . . ?
N1 C4 C9 C12 -5.8(6) . . . . ?
C7 C8 C9 C4 2.3(6) . . . . ?
C7 C8 C9 C12 -175.2(4) . . . . ?
C1 N2 C13 C14 -105.3(5) . . . . ?
C3 N2 C13 C14 94.0(5) . . . . ?
C1 N2 C13 C18 80.2(5) . . . . ?
C3 N2 C13 C18 -80.5(5) . . . . ?
C18 C13 C14 C15 -8.0(6) . . . . ?
N2 C13 C14 C15 177.8(3) . . . . ?
C18 C13 C14 C19 168.8(4) . . . . ?
N2 C13 C14 C19 -5.4(6) . . . . ?
C13 C14 C15 C16 3.2(6) . . . . ?
C19 C14 C15 C16 -173.7(4) . . . . ?
C14 C15 C16 C17 2.3(6) . . . . ?
C14 C15 C16 C20 -179.9(4) . . . . ?
C15 C16 C17 C18 -3.3(6) . . . . ?
C20 C16 C17 C18 178.9(4) . . . . ?
C16 C17 C18 C13 -1.2(6) . . . . ?
C16 C17 C18 C21 175.6(4) . . . . ?
C14 C13 C18 C17 7.1(6) . . . . ?
N2 C13 C18 C17 -178.5(4) . . . . ?
C14 C13 C18 C21 -169.6(4) . . . . ?
N2 C13 C18 C21 4.8(6) . . . . ?
C28 P1 C22 C27 86.4(3) . . . . ?
C34 P1 C22 C27 -166.3(3) . . . . ?
Ir1 P1 C22 C27 -34.0(4) . . . . ?
C28 P1 C22 C23 -84.5(4) . . . . ?
C34 P1 C22 C23 22.8(4) . . . . ?
Ir1 P1 C22 C23 155.1(3) . . . . ?
C27 C22 C23 C24 -1.1(6) . . . . ?
P1 C22 C23 C24 169.9(3) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C24 C25 C26 C27 -1.0(7) . . . . ?
C25 C26 C27 C22 -0.2(7) . . . . ?
C23 C22 C27 C26 1.2(6) . . . . ?
P1 C22 C27 C26 -169.9(3) . . . . ?
C34 P1 C28 C33 -78.5(4) . . . . ?
C22 P1 C28 C33 26.1(4) . . . . ?
Ir1 P1 C28 C33 159.0(3) . . . . ?
C34 P1 C28 C29 105.9(3) . . . . ?
C22 P1 C28 C29 -149.6(3) . . . . ?
Ir1 P1 C28 C29 -16.6(3) . . . . ?
C33 C28 C29 C30 -1.1(6) . . . . ?
P1 C28 C29 C30 174.8(3) . . . . ?
C28 C29 C30 C31 -1.4(6) . . . . ?
C29 C30 C31 C32 2.9(7) . . . . ?
C30 C31 C32 C33 -2.0(7) . . . . ?
C29 C28 C33 C32 2.0(6) . . . . ?
P1 C28 C33 C32 -173.7(3) . . . . ?
C31 C32 C33 C28 -0.4(6) . . . . ?
C28 P1 C34 C35 -14.6(4) . . . . ?
C22 P1 C34 C35 -118.5(3) . . . . ?
Ir1 P1 C34 C35 102.9(3) . . . . ?
C28 P1 C34 C39 166.7(3) . . . . ?
C22 P1 C34 C39 62.8(4) . . . . ?
Ir1 P1 C34 C39 -75.9(3) . . . . ?
C39 C34 C35 C36 -1.2(6) . . . . ?
P1 C34 C35 C36 -179.9(3) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C35 C36 C37 C38 0.8(7) . . . . ?
C36 C37 C38 C39 -1.1(7) . . . . ?
C37 C38 C39 C34 0.2(7) . . . . ?
C35 C34 C39 C38 0.9(6) . . . . ?
P1 C34 C39 C38 179.7(3) . . . . ?
C1 Ir1 C40 C41 100.6(3) . . . . ?
C45 Ir1 C40 C41 -112.1(3) . . . . ?
C44 Ir1 C40 C41 -75.5(2) . . . . ?
P1 Ir1 C40 C41 -97.9(11) . . . . ?
C1 Ir1 C40 C47 -138.8(3) . . . . ?
C45 Ir1 C40 C47 8.6(3) . . . . ?
C41 Ir1 C40 C47 120.7(4) . . . . ?
C44 Ir1 C40 C47 45.1(3) . . . . ?
P1 Ir1 C40 C47 22.8(13) . . . . ?
C47 C40 C41 C42 1.3(6) . . . . ?
Ir1 C40 C41 C42 105.0(4) . . . . ?
C47 C40 C41 Ir1 -103.7(4) . . . . ?
C1 Ir1 C41 C40 -79.9(3) . . . . ?
C45 Ir1 C41 C40 66.4(3) . . . . ?
C44 Ir1 C41 C40 99.7(3) . . . . ?
P1 Ir1 C41 C40 170.65(19) . . . . ?
C1 Ir1 C41 C42 158.3(3) . . . . ?
C45 Ir1 C41 C42 -55.4(3) . . . . ?
C40 Ir1 C41 C42 -121.8(4) . . . . ?
C44 Ir1 C41 C42 -22.1(3) . . . . ?
P1 Ir1 C41 C42 48.9(4) . . . . ?
C40 C41 C42 C43 -47.0(6) . . . . ?
Ir1 C41 C42 C43 37.0(4) . . . . ?
C41 C42 C43 C44 -32.8(5) . . . . ?
C42 C43 C44 C45 93.2(5) . . . . ?
C42 C43 C44 Ir1 13.4(4) . . . . ?
C1 Ir1 C44 C45 -111.0(11) . . . . ?
C41 Ir1 C44 C45 -114.4(3) . . . . ?
C40 Ir1 C44 C45 -78.1(3) . . . . ?
P1 Ir1 C44 C45 99.8(2) . . . . ?
C1 Ir1 C44 C43 8.0(13) . . . . ?
C45 Ir1 C44 C43 119.0(4) . . . . ?
C41 Ir1 C44 C43 4.6(3) . . . . ?
C40 Ir1 C44 C43 40.9(3) . . . . ?
P1 Ir1 C44 C43 -141.2(3) . . . . ?
C43 C44 C45 C46 -2.8(6) . . . . ?
Ir1 C44 C45 C46 102.1(4) . . . . ?
C43 C44 C45 Ir1 -104.9(3) . . . . ?
C1 Ir1 C45 C44 168.1(2) . . . . ?
C41 Ir1 C45 C44 63.7(3) . . . . ?
C40 Ir1 C45 C44 97.6(3) . . . . ?
P1 Ir1 C45 C44 -81.0(2) . . . . ?
C1 Ir1 C45 C46 44.9(4) . . . . ?
C41 Ir1 C45 C46 -59.6(3) . . . . ?
C40 Ir1 C45 C46 -25.7(3) . . . . ?
C44 Ir1 C45 C46 -123.3(4) . . . . ?
P1 Ir1 C45 C46 155.7(3) . . . . ?
C44 C45 C46 C47 -43.9(5) . . . . ?
Ir1 C45 C46 C47 39.9(4) . . . . ?
C41 C40 C47 C46 90.9(5) . . . . ?
Ir1 C40 C47 C46 10.2(4) . . . . ?
C45 C46 C47 C40 -33.4(5) . . . . ?
C49 N3 C48 N4 -0.4(4) . . . . ?
C51 N3 C48 N4 161.6(3) . . . . ?
C49 N3 C48 Ir2 176.9(3) . . . . ?
C51 N3 C48 Ir2 -21.1(6) . . . . ?
C50 N4 C48 N3 0.7(4) . . . . ?
C61 N4 C48 N3 -164.2(4) . . . . ?
C50 N4 C48 Ir2 -176.9(3) . . . . ?
C61 N4 C48 Ir2 18.1(5) . . . . ?
C93 Ir2 C48 N3 179.6(3) . . . . ?
C89 Ir2 C48 N3 73.1(4) . . . . ?
C90 Ir2 C48 N3 109.6(4) . . . . ?
C94 Ir2 C48 N3 75.9(13) . . . . ?
P2 Ir2 C48 N3 -72.2(4) . . . . ?
C93 Ir2 C48 N4 -3.6(5) . . . . ?
C89 Ir2 C48 N4 -110.1(3) . . . . ?
C90 Ir2 C48 N4 -73.5(3) . . . . ?
C94 Ir2 C48 N4 -107.2(12) . . . . ?
P2 Ir2 C48 N4 104.7(3) . . . . ?
C48 N3 C49 C50 0.0(5) . . . . ?
C51 N3 C49 C50 -163.0(4) . . . . ?
N3 C49 C50 N4 0.5(5) . . . . ?
C48 N4 C50 C49 -0.8(5) . . . . ?
C61 N4 C50 C49 165.2(4) . . . . ?
C48 N3 C51 C52 108.9(5) . . . . ?
C49 N3 C51 C52 -90.6(5) . . . . ?
C48 N3 C51 C56 -76.7(5) . . . . ?
C49 N3 C51 C56 83.8(5) . . . . ?
C56 C51 C52 C53 8.4(6) . . . . ?
N3 C51 C52 C53 -177.5(3) . . . . ?
C56 C51 C52 C57 -167.2(4) . . . . ?
N3 C51 C52 C57 7.0(6) . . . . ?
C51 C52 C53 C54 -3.1(6) . . . . ?
C57 C52 C53 C54 172.5(4) . . . . ?
C52 C53 C54 C55 -2.6(6) . . . . ?
C52 C53 C54 C58 179.7(4) . . . . ?
C53 C54 C55 C56 3.2(6) . . . . ?
C58 C54 C55 C56 -179.0(4) . . . . ?
C54 C55 C56 C51 1.9(6) . . . . ?
C54 C55 C56 C59 -172.2(4) . . . . ?
C52 C51 C56 C55 -7.8(6) . . . . ?
N3 C51 C56 C55 177.8(3) . . . . ?
C52 C51 C56 C59 166.1(4) . . . . ?
N3 C51 C56 C59 -8.3(5) . . . . ?
C48 N4 C61 C62 -81.9(5) . . . . ?
C50 N4 C61 C62 114.5(5) . . . . ?
C48 N4 C61 C66 100.6(5) . . . . ?
C50 N4 C61 C66 -63.0(5) . . . . ?
C66 C61 C62 C63 -3.2(6) . . . . ?
N4 C61 C62 C63 179.4(4) . . . . ?
C66 C61 C62 C67 175.2(4) . . . . ?
N4 C61 C62 C67 -2.1(6) . . . . ?
C61 C62 C63 C64 1.9(6) . . . . ?
C67 C62 C63 C64 -176.6(4) . . . . ?
C62 C63 C64 C65 -0.1(7) . . . . ?
C62 C63 C64 C68 178.4(4) . . . . ?
C63 C64 C65 C66 -0.4(7) . . . . ?
C68 C64 C65 C66 -178.9(4) . . . . ?
C64 C65 C66 C61 -0.9(6) . . . . ?
C64 C65 C66 C69 177.0(4) . . . . ?
C62 C61 C66 C65 2.8(6) . . . . ?
N4 C61 C66 C65 -179.8(4) . . . . ?
C62 C61 C66 C69 -175.0(4) . . . . ?
N4 C61 C66 C69 2.5(6) . . . . ?
C77 P2 C71 C72 -90.9(3) . . . . ?
C83 P2 C71 C72 161.4(3) . . . . ?
Ir2 P2 C71 C72 30.4(4) . . . . ?
C77 P2 C71 C76 86.9(4) . . . . ?
C83 P2 C71 C76 -20.7(4) . . . . ?
Ir2 P2 C71 C76 -151.7(3) . . . . ?
C76 C71 C72 C73 -1.1(6) . . . . ?
P2 C71 C72 C73 176.8(3) . . . . ?
C71 C72 C73 C74 2.2(7) . . . . ?
C72 C73 C74 C75 -1.4(7) . . . . ?
C73 C74 C75 C76 -0.4(7) . . . . ?
C74 C75 C76 C71 1.6(7) . . . . ?
C72 C71 C76 C75 -0.8(6) . . . . ?
P2 C71 C76 C75 -178.7(3) . . . . ?
C71 P2 C77 C82 157.3(3) . . . . ?
C83 P2 C77 C82 -97.0(3) . . . . ?
Ir2 P2 C77 C82 24.0(3) . . . . ?
C71 P2 C77 C78 -21.3(4) . . . . ?
C83 P2 C77 C78 84.4(4) . . . . ?
Ir2 P2 C77 C78 -154.6(3) . . . . ?
C82 C77 C78 C79 -2.0(6) . . . . ?
P2 C77 C78 C79 176.5(3) . . . . ?
C77 C78 C79 C80 1.0(7) . . . . ?
C78 C79 C80 C81 0.9(7) . . . . ?
C79 C80 C81 C82 -1.7(6) . . . . ?
C80 C81 C82 C77 0.6(6) . . . . ?
C78 C77 C82 C81 1.2(6) . . . . ?
P2 C77 C82 C81 -177.4(3) . . . . ?
C77 P2 C83 C84 17.0(4) . . . . ?
C71 P2 C83 C84 124.3(3) . . . . ?
Ir2 P2 C83 C84 -98.4(3) . . . . ?
C77 P2 C83 C88 -167.5(3) . . . . ?
C71 P2 C83 C88 -60.2(4) . . . . ?
Ir2 P2 C83 C88 77.2(3) . . . . ?
C88 C83 C84 C85 -1.3(6) . . . . ?
P2 C83 C84 C85 174.3(3) . . . . ?
C83 C84 C85 C86 1.8(6) . . . . ?
C84 C85 C86 C87 -1.1(6) . . . . ?
C85 C86 C87 C88 -0.1(7) . . . . ?
C86 C87 C88 C83 0.6(6) . . . . ?
C84 C83 C88 C87 0.1(6) . . . . ?
P2 C83 C88 C87 -175.6(3) . . . . ?
C48 Ir2 C89 C90 79.5(3) . . . . ?
C93 Ir2 C89 C90 -67.2(3) . . . . ?
C94 Ir2 C89 C90 -100.2(3) . . . . ?
P2 Ir2 C89 C90 -170.63(19) . . . . ?
C48 Ir2 C89 C96 -159.1(3) . . . . ?
C93 Ir2 C89 C96 54.2(3) . . . . ?
C90 Ir2 C89 C96 121.4(4) . . . . ?
C94 Ir2 C89 C96 21.3(3) . . . . ?
P2 Ir2 C89 C96 -49.2(4) . . . . ?
C96 C89 C90 C91 -2.7(6) . . . . ?
Ir2 C89 C90 C91 102.9(4) . . . . ?
C96 C89 C90 Ir2 -105.7(4) . . . . ?
C48 Ir2 C90 C89 -101.4(3) . . . . ?
C93 Ir2 C90 C89 111.5(3) . . . . ?
C94 Ir2 C90 C89 74.9(2) . . . . ?
P2 Ir2 C90 C89 96.8(11) . . . . ?
C48 Ir2 C90 C91 138.4(3) . . . . ?
C93 Ir2 C90 C91 -8.7(3) . . . . ?
C89 Ir2 C90 C91 -120.2(4) . . . . ?
C94 Ir2 C90 C91 -45.3(3) . . . . ?
P2 Ir2 C90 C91 -23.4(14) . . . . ?
C89 C90 C91 C92 -89.4(5) . . . . ?
Ir2 C90 C91 C92 -9.6(5) . . . . ?
C90 C91 C92 C93 32.5(5) . . . . ?
C91 C92 C93 C94 45.4(5) . . . . ?
C91 C92 C93 Ir2 -38.8(4) . . . . ?
C48 Ir2 C93 C94 -169.1(2) . . . . ?
C89 Ir2 C93 C94 -62.7(2) . . . . ?
C90 Ir2 C93 C94 -97.1(2) . . . . ?
P2 Ir2 C93 C94 81.5(2) . . . . ?
C48 Ir2 C93 C92 -46.8(4) . . . . ?
C89 Ir2 C93 C92 59.7(3) . . . . ?
C90 Ir2 C93 C92 25.2(3) . . . . ?
C94 Ir2 C93 C92 122.3(4) . . . . ?
P2 Ir2 C93 C92 -156.2(3) . . . . ?
C92 C93 C94 C95 2.4(6) . . . . ?
Ir2 C93 C94 C95 104.9(4) . . . . ?
C92 C93 C94 Ir2 -102.5(4) . . . . ?
C48 Ir2 C94 C93 112.5(12) . . . . ?
C89 Ir2 C94 C93 115.4(3) . . . . ?
C90 Ir2 C94 C93 78.8(2) . . . . ?
P2 Ir2 C94 C93 -99.1(2) . . . . ?
C48 Ir2 C94 C95 -6.9(14) . . . . ?
C93 Ir2 C94 C95 -119.4(4) . . . . ?
C89 Ir2 C94 C95 -4.0(3) . . . . ?
C90 Ir2 C94 C95 -40.6(3) . . . . ?
P2 Ir2 C94 C95 141.5(3) . . . . ?
C93 C94 C95 C96 -93.2(5) . . . . ?
Ir2 C94 C95 C96 -13.8(4) . . . . ?
C90 C89 C96 C95 48.0(6) . . . . ?
Ir2 C89 C96 C95 -36.2(4) . . . . ?
C94 C95 C96 C89 32.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.110


_database_code_depnum_ccdc_archive 'CCDC 1001847'
#######################################################################
#
#                 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_kerr_mr96

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H51 F3 Ir N2 O3 P S'
_chemical_formula_weight         1016.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.4442 7.9887 '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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   17.2768(4)
_cell_length_b                   17.2947(3)
_cell_length_c                   17.8826(4)
_cell_angle_alpha                109.210(2)
_cell_angle_beta                 106.118(2)
_cell_angle_gamma                109.130(2)
_cell_volume                     4299.26(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    32134
_cell_measurement_theta_min      3.0415
_cell_measurement_theta_max      28.9293

_exptl_crystal_description       'chip cut from large tablet'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_min  0.60969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(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  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59686
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         28.99
_reflns_number_total             20864
_reflns_number_gt                17431
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    sir
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Some disorder in one of the CF3SO3 anions has not been modelled. 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0267P)²+9.4398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20864
_refine_ls_number_parameters     1075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.006
_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 0.844546(8) 0.307439(8) 0.044869(8) 0.01302(3) Uani 1 1 d . . .
Ir2 Ir 0.651599(8) 0.700796(8) 0.461084(8) 0.01270(3) Uani 1 1 d . . .
S1 S 0.22094(6) 0.63016(6) 0.37689(6) 0.02502(18) Uani 1 1 d . . .
S2 S 0.76905(8) 0.86577(9) 0.12830(8) 0.0410(3) Uani 1 1 d . . .
P1 P 0.80741(6) 0.40509(6) 0.13915(5) 0.01455(16) Uani 1 1 d . . .
P2 P 0.65411(6) 0.82151(6) 0.57384(5) 0.01476(16) Uani 1 1 d . . .
F1 F 0.23642(18) 0.75101(18) 0.52349(16) 0.0453(6) Uani 1 1 d . . .
F2 F 0.17396(18) 0.76444(17) 0.40991(17) 0.0434(6) Uani 1 1 d . . .
F3 F 0.09874(17) 0.65312(19) 0.42992(18) 0.0445(6) Uani 1 1 d . . .
F4 F 0.8231(2) 0.7925(3) 0.0154(2) 0.0778(10) Uani 1 1 d . . .
F5 F 0.6811(3) 0.7366(3) -0.0370(3) 0.1035(15) Uani 1 1 d . . .
F6 F 0.7616(4) 0.8696(3) -0.0196(2) 0.1036(15) Uani 1 1 d . . .
O1 O 0.30847(19) 0.6963(2) 0.3942(2) 0.0402(7) Uani 1 1 d . . .
O2 O 0.22315(19) 0.57153(18) 0.41838(17) 0.0312(6) Uani 1 1 d . . .
O3 O 0.1526(2) 0.5850(2) 0.28799(18) 0.0387(7) Uani 1 1 d . . .
O4 O 0.6945(3) 0.8871(3) 0.1209(3) 0.0771(13) Uani 1 1 d . . .
O5 O 0.8512(3) 0.9490(3) 0.1704(3) 0.0799(13) Uani 1 1 d . . .
O6 O 0.7541(5) 0.7918(4) 0.1464(4) 0.134(3) Uani 1 1 d . . .
N1 N 0.72294(19) 0.13289(19) 0.05822(18) 0.0180(6) Uani 1 1 d . . .
N2 N 0.86753(19) 0.18975(18) 0.13288(18) 0.0178(6) Uani 1 1 d . . .
N3 N 0.77963(18) 0.84042(18) 0.41637(17) 0.0166(5) Uani 1 1 d . . .
N4 N 0.63881(18) 0.76492(18) 0.32228(17) 0.0155(5) Uani 1 1 d . . .
C1 C 0.8592(2) 0.5263(2) 0.1625(2) 0.0169(6) Uani 1 1 d . . .
C2 C 0.8075(2) 0.5639(2) 0.1276(2) 0.0203(7) Uani 1 1 d . . .
H2 H 0.7438 0.5269 0.0932 0.024 Uiso 1 1 calc R . .
C3 C 0.8481(3) 0.6550(2) 0.1428(2) 0.0253(8) Uani 1 1 d . . .
H3 H 0.8123 0.6799 0.1187 0.030 Uiso 1 1 calc R . .
C4 C 0.9401(3) 0.7088(2) 0.1925(2) 0.0275(8) Uani 1 1 d . . .
H4 H 0.9679 0.7709 0.2027 0.033 Uiso 1 1 calc R . .
C5 C 0.9928(3) 0.6729(2) 0.2280(2) 0.0251(8) Uani 1 1 d . . .
H5 H 1.0564 0.7106 0.2626 0.030 Uiso 1 1 calc R . .
C6 C 0.9527(2) 0.5821(2) 0.2130(2) 0.0214(7) Uani 1 1 d . . .
H6 H 0.9890 0.5577 0.2373 0.026 Uiso 1 1 calc R . .
C7 C 0.8202(2) 0.4133(2) 0.2472(2) 0.0170(6) Uani 1 1 d . . .
C8 C 0.7856(2) 0.3321(2) 0.2538(2) 0.0222(7) Uani 1 1 d . . .
H8 H 0.7575 0.2741 0.2031 0.027 Uiso 1 1 calc R . .
C9 C 0.7916(3) 0.3351(3) 0.3338(2) 0.0273(8) Uani 1 1 d . . .
H9 H 0.7667 0.2792 0.3371 0.033 Uiso 1 1 calc R . .
C10 C 0.8338(3) 0.4188(3) 0.4087(2) 0.0306(8) Uani 1 1 d . . .
H10 H 0.8380 0.4207 0.4635 0.037 Uiso 1 1 calc R . .
C11 C 0.8695(3) 0.4996(3) 0.4030(2) 0.0302(8) Uani 1 1 d . . .
H11 H 0.8994 0.5573 0.4544 0.036 Uiso 1 1 calc R . .
C12 C 0.8624(3) 0.4972(2) 0.3227(2) 0.0247(7) Uani 1 1 d . . .
H12 H 0.8864 0.5533 0.3194 0.030 Uiso 1 1 calc R . .
C13 C 0.6868(2) 0.3692(2) 0.0827(2) 0.0182(6) Uani 1 1 d . . .
C14 C 0.6369(2) 0.3914(3) 0.1283(2) 0.0244(7) Uani 1 1 d . . .
H14 H 0.6654 0.4245 0.1906 0.029 Uiso 1 1 calc R . .
C15 C 0.5456(2) 0.3650(3) 0.0826(3) 0.0292(8) Uani 1 1 d . . .
H15 H 0.5116 0.3793 0.1138 0.035 Uiso 1 1 calc R . .
C16 C 0.5041(3) 0.3181(3) -0.0081(3) 0.0308(8) Uani 1 1 d . . .
H16 H 0.4417 0.3003 -0.0391 0.037 Uiso 1 1 calc R . .
C17 C 0.5535(3) 0.2972(3) -0.0539(3) 0.0288(8) Uani 1 1 d . . .
H17 H 0.5252 0.2659 -0.1162 0.035 Uiso 1 1 calc R . .
C18 C 0.6439(2) 0.3216(2) -0.0088(2) 0.0227(7) Uani 1 1 d . . .
H18 H 0.6770 0.3058 -0.0405 0.027 Uiso 1 1 calc R . .
C19 C 0.8051(2) 0.2016(2) 0.0774(2) 0.0157(6) Uani 1 1 d . . .
C20 C 0.8255(3) 0.1176(3) 0.1492(2) 0.0268(8) Uani 1 1 d . . .
H20 H 0.8548 0.0972 0.1862 0.032 Uiso 1 1 calc R . .
C21 C 0.7358(3) 0.0822(2) 0.1025(2) 0.0256(8) Uani 1 1 d . . .
H21 H 0.6895 0.0317 0.1001 0.031 Uiso 1 1 calc R . .
C22 C 0.6371(2) 0.0973(2) -0.0156(2) 0.0182(6) Uani 1 1 d . . .
C23 C 0.5658(2) 0.1126(2) -0.0047(2) 0.0211(7) Uani 1 1 d . . .
C24 C 0.4871(2) 0.0786(2) -0.0797(3) 0.0262(8) Uani 1 1 d . . .
H24 H 0.4394 0.0919 -0.0733 0.031 Uiso 1 1 calc R . .
C25 C 0.4756(3) 0.0261(3) -0.1631(3) 0.0289(8) Uani 1 1 d . . .
C26 C 0.5440(3) 0.0036(3) -0.1713(2) 0.0278(8) Uani 1 1 d . . .
H26 H 0.5354 -0.0358 -0.2277 0.033 Uiso 1 1 calc R . .
C27 C 0.6250(2) 0.0374(2) -0.0985(2) 0.0212(7) Uani 1 1 d . . .
C28 C 0.5690(3) 0.1599(3) 0.0842(3) 0.0285(8) Uani 1 1 d . . .
H28A H 0.5904 0.1333 0.1211 0.043 Uiso 1 1 calc R . .
H28B H 0.5081 0.1513 0.0776 0.043 Uiso 1 1 calc R . .
H28C H 0.6107 0.2260 0.1118 0.043 Uiso 1 1 calc R . .
C29 C 0.3899(3) -0.0094(4) -0.2434(3) 0.0466(11) Uani 1 1 d . . .
H29A H 0.3481 0.0107 -0.2255 0.070 Uiso 1 1 calc R . .
H29B H 0.3609 -0.0770 -0.2742 0.070 Uiso 1 1 calc R . .
H29C H 0.4049 0.0151 -0.2825 0.070 Uiso 1 1 calc R . .
C30 C 0.6928(3) 0.0039(2) -0.1092(2) 0.0269(8) Uani 1 1 d . . .
H30A H 0.6898 -0.0406 -0.0862 0.040 Uiso 1 1 calc R . .
H30B H 0.7539 0.0563 -0.0768 0.040 Uiso 1 1 calc R . .
H30C H 0.6789 -0.0259 -0.1716 0.040 Uiso 1 1 calc R . .
C31 C 0.9646(2) 0.2282(2) 0.1561(2) 0.0186(7) Uani 1 1 d . . .
C32 C 1.0265(2) 0.3151(2) 0.2270(2) 0.0200(7) Uani 1 1 d . . .
C33 C 1.1184(2) 0.3473(3) 0.2465(2) 0.0238(7) Uani 1 1 d . . .
H33 H 1.1609 0.4067 0.2941 0.029 Uiso 1 1 calc R . .
C34 C 1.1495(2) 0.2946(3) 0.1979(2) 0.0261(8) Uani 1 1 d . . .
C35 C 1.0869(3) 0.2079(3) 0.1299(2) 0.0272(8) Uani 1 1 d . . .
H35 H 1.1078 0.1714 0.0968 0.033 Uiso 1 1 calc R . .
C36 C 0.9939(3) 0.1718(3) 0.1079(2) 0.0246(7) Uani 1 1 d . . .
C37 C 0.9986(3) 0.3749(3) 0.2838(3) 0.0308(8) Uani 1 1 d . . .
H37A H 1.0518 0.4223 0.3390 0.046 Uiso 1 1 calc R . .
H37B H 0.9529 0.3370 0.2964 0.046 Uiso 1 1 calc R . .
H37C H 0.9729 0.4047 0.2533 0.046 Uiso 1 1 calc R . .
C38 C 1.2498(3) 0.3307(3) 0.2224(3) 0.0382(10) Uani 1 1 d . . .
H38A H 1.2774 0.3159 0.2681 0.057 Uiso 1 1 calc R . .
H38B H 1.2783 0.3977 0.2446 0.057 Uiso 1 1 calc R . .
H38C H 1.2587 0.3018 0.1705 0.057 Uiso 1 1 calc R . .
C39 C 0.9320(3) 0.0737(3) 0.0372(3) 0.0336(9) Uani 1 1 d . . .
H39A H 0.9427 0.0652 -0.0153 0.050 Uiso 1 1 calc R . .
H39B H 0.8686 0.0607 0.0228 0.050 Uiso 1 1 calc R . .
H39C H 0.9445 0.0314 0.0582 0.050 Uiso 1 1 calc R . .
C40 C 0.9604(2) 0.4174(2) 0.0565(2) 0.0193(7) Uani 1 1 d . . .
H40 H 0.9736 0.4480 0.1168 0.023 Uiso 1 1 calc R . .
C41 C 0.8844(2) 0.4110(2) -0.0042(2) 0.0201(7) Uani 1 1 d . . .
H41 H 0.8484 0.4350 0.0172 0.024 Uiso 1 1 calc R . .
C42 C 0.8560(3) 0.3679(3) -0.1022(2) 0.0267(8) Uani 1 1 d . . .
H42A H 0.9103 0.3737 -0.1132 0.032 Uiso 1 1 calc R . .
H42B H 0.8297 0.4018 -0.1270 0.032 Uiso 1 1 calc R . .
C43 C 0.7864(3) 0.2660(3) -0.1483(2) 0.0278(8) Uani 1 1 d . . .
H43A H 0.7247 0.2611 -0.1637 0.033 Uiso 1 1 calc R . .
H43B H 0.7898 0.2341 -0.2036 0.033 Uiso 1 1 calc R . .
C44 C 0.8011(2) 0.2183(2) -0.0926(2) 0.0196(7) Uani 1 1 d . . .
H44 H 0.7491 0.1805 -0.0895 0.024 Uiso 1 1 calc R . .
C45 C 0.8845(2) 0.2249(2) -0.0449(2) 0.0194(7) Uani 1 1 d . . .
H45 H 0.8848 0.1909 -0.0127 0.023 Uiso 1 1 calc R . .
C46 C 0.9736(2) 0.2826(2) -0.0414(2) 0.0257(8) Uani 1 1 d . . .
H46A H 0.9623 0.2863 -0.0972 0.031 Uiso 1 1 calc R . .
H46B H 1.0127 0.2519 -0.0357 0.031 Uiso 1 1 calc R . .
C47 C 1.0235(2) 0.3801(2) 0.0350(3) 0.0252(8) Uani 1 1 d . . .
H47A H 1.0617 0.3799 0.0876 0.030 Uiso 1 1 calc R . .
H47B H 1.0643 0.4218 0.0204 0.030 Uiso 1 1 calc R . .
C50 C 0.7676(2) 0.8837(2) 0.6650(2) 0.0201(7) Uani 1 1 d . . .
C51 C 0.7987(3) 0.9736(3) 0.7295(2) 0.0299(8) Uani 1 1 d . . .
H51 H 0.7596 1.0016 0.7281 0.036 Uiso 1 1 calc R . .
C52 C 0.8866(3) 1.0215(3) 0.7953(3) 0.0405(10) Uani 1 1 d . . .
H52 H 0.9077 1.0823 0.8392 0.049 Uiso 1 1 calc R . .
C53 C 0.9435(3) 0.9817(3) 0.7974(3) 0.0425(11) Uani 1 1 d . . .
H53 H 1.0043 1.0158 0.8416 0.051 Uiso 1 1 calc R . .
C54 C 0.9128(3) 0.8921(3) 0.7354(3) 0.0383(10) Uani 1 1 d . . .
H54 H 0.9518 0.8641 0.7385 0.046 Uiso 1 1 calc R . .
C55 C 0.8248(2) 0.8431(3) 0.6687(2) 0.0260(8) Uani 1 1 d . . .
H55 H 0.8040 0.7819 0.6257 0.031 Uiso 1 1 calc R . .
C56 C 0.6374(2) 0.9181(2) 0.5646(2) 0.0192(7) Uani 1 1 d . . .
C57 C 0.5995(3) 0.9616(3) 0.6127(3) 0.0297(8) Uani 1 1 d . . .
H57 H 0.5754 0.9369 0.6461 0.036 Uiso 1 1 calc R . .
C58 C 0.5968(3) 1.0408(3) 0.6123(3) 0.0375(10) Uani 1 1 d . . .
H58 H 0.5712 1.0700 0.6456 0.045 Uiso 1 1 calc R . .
C59 C 0.6312(3) 1.0776(3) 0.5636(3) 0.0345(9) Uani 1 1 d . . .
H59 H 0.6297 1.1321 0.5637 0.041 Uiso 1 1 calc R . .
C60 C 0.6677(3) 1.0340(2) 0.5149(3) 0.0280(8) Uani 1 1 d . . .
H60 H 0.6911 1.0585 0.4810 0.034 Uiso 1 1 calc R . .
C61 C 0.6705(2) 0.9552(2) 0.5151(2) 0.0208(7) Uani 1 1 d . . .
H61 H 0.6953 0.9257 0.4809 0.025 Uiso 1 1 calc R . .
C62 C 0.5785(2) 0.7853(2) 0.6237(2) 0.0169(6) Uani 1 1 d . . .
C63 C 0.4842(2) 0.7507(2) 0.5763(2) 0.0220(7) Uani 1 1 d . . .
H63 H 0.4607 0.7461 0.5195 0.026 Uiso 1 1 calc R . .
C64 C 0.4259(3) 0.7232(3) 0.6130(2) 0.0259(8) Uani 1 1 d . . .
H64 H 0.3625 0.7003 0.5812 0.031 Uiso 1 1 calc R . .
C65 C 0.4596(3) 0.7291(2) 0.6954(2) 0.0262(8) Uani 1 1 d . . .
H65 H 0.4194 0.7111 0.7205 0.031 Uiso 1 1 calc R . .
C66 C 0.5517(3) 0.7612(2) 0.7417(2) 0.0242(7) Uani 1 1 d . . .
H66 H 0.5746 0.7640 0.7978 0.029 Uiso 1 1 calc R . .
C67 C 0.6109(2) 0.7895(2) 0.7056(2) 0.0190(7) Uani 1 1 d . . .
H67 H 0.6741 0.8118 0.7377 0.023 Uiso 1 1 calc R . .
C68 C 0.6978(2) 0.7737(2) 0.3979(2) 0.0146(6) Uani 1 1 d . . .
C69 C 0.7711(2) 0.8732(2) 0.3544(2) 0.0214(7) Uani 1 1 d . . .
H69 H 0.8185 0.9198 0.3537 0.026 Uiso 1 1 calc R . .
C70 C 0.6836(2) 0.8270(2) 0.2964(2) 0.0205(7) Uani 1 1 d . . .
H70 H 0.6572 0.8348 0.2470 0.025 Uiso 1 1 calc R . .
C71 C 0.8685(2) 0.8564(2) 0.4725(2) 0.0175(6) Uani 1 1 d . . .
C72 C 0.9241(2) 0.9349(2) 0.5533(2) 0.0191(7) Uani 1 1 d . . .
C73 C 1.0077(2) 0.9434(2) 0.6031(2) 0.0236(7) Uani 1 1 d . . .
H73 H 1.0455 0.9950 0.6596 0.028 Uiso 1 1 calc R . .
C74 C 1.0369(2) 0.8788(3) 0.5726(2) 0.0262(8) Uani 1 1 d . . .
C75 C 0.9826(2) 0.8059(3) 0.4882(2) 0.0253(7) Uani 1 1 d . . .
H75 H 1.0032 0.7628 0.4655 0.030 Uiso 1 1 calc R . .
C76 C 0.8993(2) 0.7943(2) 0.4364(2) 0.0198(7) Uani 1 1 d . . .
C77 C 0.9001(3) 1.0114(2) 0.5858(2) 0.0263(8) Uani 1 1 d . . .
H77A H 0.8903 1.0350 0.5430 0.039 Uiso 1 1 calc R . .
H77B H 0.9499 1.0613 0.6422 0.039 Uiso 1 1 calc R . .
H77C H 0.8445 0.9878 0.5935 0.039 Uiso 1 1 calc R . .
C78 C 1.1272(3) 0.8884(3) 0.6274(3) 0.0372(9) Uani 1 1 d . . .
H78A H 1.1671 0.8965 0.5979 0.056 Uiso 1 1 calc R . .
H78B H 1.1172 0.8327 0.6346 0.056 Uiso 1 1 calc R . .
H78C H 1.1557 0.9422 0.6852 0.056 Uiso 1 1 calc R . .
C79 C 0.8472(2) 0.7205(2) 0.3423(2) 0.0249(7) Uani 1 1 d . . .
H79A H 0.8845 0.6917 0.3264 0.037 Uiso 1 1 calc R . .
H79B H 0.8321 0.7481 0.3041 0.037 Uiso 1 1 calc R . .
H79C H 0.7912 0.6735 0.3352 0.037 Uiso 1 1 calc R . .
C80 C 0.5469(2) 0.6902(2) 0.2648(2) 0.0167(6) Uani 1 1 d . . .
C81 C 0.4736(2) 0.6956(2) 0.2809(2) 0.0198(7) Uani 1 1 d . . .
C82 C 0.3872(2) 0.6217(2) 0.2255(2) 0.0225(7) Uani 1 1 d . . .
H82 H 0.3372 0.6240 0.2368 0.027 Uiso 1 1 calc R . .
C83 C 0.3720(2) 0.5449(2) 0.1544(2) 0.0243(7) Uani 1 1 d . . .
C84 C 0.4458(3) 0.5443(2) 0.1377(2) 0.0256(8) Uani 1 1 d . . .
H84 H 0.4359 0.4929 0.0881 0.031 Uiso 1 1 calc R . .
C85 C 0.5337(2) 0.6161(2) 0.1910(2) 0.0213(7) Uani 1 1 d . . .
C86 C 0.4849(2) 0.7784(3) 0.3534(2) 0.0248(7) Uani 1 1 d . . .
H86A H 0.4250 0.7741 0.3462 0.037 Uiso 1 1 calc R . .
H86B H 0.5211 0.8342 0.3516 0.037 Uiso 1 1 calc R . .
H86C H 0.5159 0.7813 0.4099 0.037 Uiso 1 1 calc R . .
C87 C 0.2774(3) 0.4673(3) 0.0956(3) 0.0366(9) Uani 1 1 d . . .
H87A H 0.2448 0.4839 0.0542 0.055 Uiso 1 1 calc R . .
H87B H 0.2452 0.4561 0.1313 0.055 Uiso 1 1 calc R . .
H87C H 0.2804 0.4113 0.0630 0.055 Uiso 1 1 calc R . .
C88 C 0.6090(3) 0.6124(3) 0.1651(2) 0.0271(8) Uani 1 1 d . . .
H88A H 0.6405 0.5866 0.1962 0.041 Uiso 1 1 calc R . .
H88B H 0.6521 0.6749 0.1806 0.041 Uiso 1 1 calc R . .
H88C H 0.5832 0.5734 0.1016 0.041 Uiso 1 1 calc R . .
C89 C 0.5343(2) 0.5935(2) 0.4500(2) 0.0183(7) Uani 1 1 d . . .
H89 H 0.5105 0.6364 0.4574 0.022 Uiso 1 1 calc R . .
C90 C 0.6071(2) 0.6117(2) 0.5230(2) 0.0200(7) Uani 1 1 d . . .
H90 H 0.6304 0.6664 0.5759 0.024 Uiso 1 1 calc R . .
C91 C 0.6510(3) 0.5488(2) 0.5224(2) 0.0238(7) Uani 1 1 d . . .
H91A H 0.6057 0.4846 0.4780 0.029 Uiso 1 1 calc R . .
H91B H 0.6708 0.5501 0.5805 0.029 Uiso 1 1 calc R . .
C92 C 0.7330(3) 0.5778(3) 0.5017(3) 0.0283(8) Uani 1 1 d . . .
H92A H 0.7879 0.6244 0.5570 0.034 Uiso 1 1 calc R . .
H92B H 0.7426 0.5234 0.4763 0.034 Uiso 1 1 calc R . .
C93 C 0.7214(2) 0.6175(2) 0.4386(2) 0.0206(7) Uani 1 1 d . . .
H93 H 0.7711 0.6731 0.4530 0.025 Uiso 1 1 calc R . .
C94 C 0.6437(2) 0.5796(2) 0.3605(2) 0.0216(7) Uani 1 1 d . . .
H94 H 0.6446 0.6108 0.3256 0.026 Uiso 1 1 calc R . .
C95 C 0.5587(3) 0.4924(2) 0.3283(2) 0.0274(8) Uani 1 1 d . . .
H95A H 0.5751 0.4509 0.3490 0.033 Uiso 1 1 calc R . .
H95B H 0.5298 0.4602 0.2633 0.033 Uiso 1 1 calc R . .
C96 C 0.4904(2) 0.5121(2) 0.3609(2) 0.0246(7) Uani 1 1 d . . .
H96A H 0.4506 0.5231 0.3183 0.029 Uiso 1 1 calc R . .
H96B H 0.4515 0.4567 0.3628 0.029 Uiso 1 1 calc R . .
C97 C 0.1804(3) 0.7025(3) 0.4376(3) 0.0307(8) Uani 1 1 d . . .
C98 C 0.7546(4) 0.8163(3) 0.0165(3) 0.0523(13) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C19 2.063(3) . ?
Ir1 C40 2.163(3) . ?
Ir1 C44 2.169(3) . ?
Ir1 C45 2.200(3) . ?
Ir1 C41 2.238(3) . ?
Ir1 P1 2.3544(8) . ?
Ir2 C68 2.070(3) . ?
Ir2 C89 2.159(3) . ?
Ir2 C93 2.172(3) . ?
Ir2 C94 2.201(3) . ?
Ir2 C90 2.239(3) . ?
Ir2 P2 2.3554(8) . ?
S1 O1 1.436(3) . ?
S1 O3 1.438(3) . ?
S1 O2 1.444(3) . ?
S1 C97 1.826(4) . ?
S2 O6 1.381(4) . ?
S2 O5 1.417(4) . ?
S2 O4 1.435(4) . ?
S2 C98 1.802(5) . ?
P1 C13 1.821(3) . ?
P1 C1 1.832(3) . ?
P1 C7 1.834(3) . ?
P2 C50 1.830(3) . ?
P2 C56 1.836(3) . ?
P2 C62 1.836(3) . ?
F1 C97 1.340(5) . ?
F2 C97 1.342(4) . ?
F3 C97 1.329(5) . ?
F4 C98 1.378(6) . ?
F5 C98 1.318(6) . ?
F6 C98 1.283(6) . ?
N1 C19 1.379(4) . ?
N1 C21 1.390(4) . ?
N1 C22 1.449(4) . ?
N2 C19 1.369(4) . ?
N2 C20 1.390(4) . ?
N2 C31 1.459(4) . ?
N3 C68 1.363(4) . ?
N3 C69 1.395(4) . ?
N3 C71 1.458(4) . ?
N4 C68 1.374(4) . ?
N4 C70 1.395(4) . ?
N4 C80 1.458(4) . ?
C1 C6 1.397(5) . ?
C1 C2 1.396(4) . ?
C2 C3 1.391(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.389(5) . ?
C7 C8 1.394(5) . ?
C8 C9 1.386(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.395(5) . ?
C13 C14 1.399(4) . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.341(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.392(5) . ?
C22 C27 1.412(5) . ?
C23 C24 1.392(5) . ?
C23 C28 1.505(5) . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(5) . ?
C25 C29 1.508(6) . ?
C26 C27 1.395(5) . ?
C26 H26 0.9500 . ?
C27 C30 1.496(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.396(5) . ?
C31 C36 1.400(5) . ?
C32 C33 1.393(5) . ?
C32 C37 1.497(5) . ?
C33 C34 1.389(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(5) . ?
C34 C38 1.508(5) . ?
C35 C36 1.399(5) . ?
C35 H35 0.9500 . ?
C36 C39 1.506(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.395(5) . ?
C40 C47 1.512(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.513(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.529(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.509(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.401(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.507(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.527(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C50 C55 1.387(5) . ?
C50 C51 1.403(5) . ?
C51 C52 1.386(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.371(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C61 1.390(5) . ?
C56 C57 1.395(4) . ?
C57 C58 1.388(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.381(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.382(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.382(4) . ?
C62 C63 1.411(5) . ?
C63 C64 1.389(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.395(5) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C69 C70 1.338(5) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.393(5) . ?
C71 C76 1.401(4) . ?
C72 C73 1.400(5) . ?
C72 C77 1.499(5) . ?
C73 C74 1.386(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(5) . ?
C74 C78 1.516(5) . ?
C75 C76 1.385(5) . ?
C75 H75 0.9500 . ?
C76 C79 1.504(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.399(4) . ?
C80 C85 1.402(4) . ?
C81 C82 1.391(5) . ?
C81 C86 1.492(5) . ?
C82 C83 1.387(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.392(5) . ?
C83 C87 1.503(5) . ?
C84 C85 1.393(5) . ?
C84 H84 0.9500 . ?
C85 C88 1.509(5) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.394(5) . ?
C89 C96 1.500(5) . ?
C89 H89 0.9500 . ?
C90 C91 1.515(4) . ?
C90 H90 0.9500 . ?
C91 C92 1.531(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.502(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.402(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.506(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.538(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 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
C19 Ir1 C40 144.25(13) . . ?
C19 Ir1 C44 95.39(12) . . ?
C40 Ir1 C44 95.07(12) . . ?
C19 Ir1 C45 87.54(12) . . ?
C40 Ir1 C45 80.42(12) . . ?
C44 Ir1 C45 37.40(12) . . ?
C19 Ir1 C41 173.93(12) . . ?
C40 Ir1 C41 36.92(13) . . ?
C44 Ir1 C41 78.62(12) . . ?
C45 Ir1 C41 87.06(12) . . ?
C19 Ir1 P1 96.69(8) . . ?
C40 Ir1 P1 95.62(9) . . ?
C44 Ir1 P1 142.26(9) . . ?
C45 Ir1 P1 175.69(9) . . ?
C41 Ir1 P1 88.75(8) . . ?
C68 Ir2 C89 143.94(13) . . ?
C68 Ir2 C93 95.41(12) . . ?
C89 Ir2 C93 95.05(12) . . ?
C68 Ir2 C94 87.40(12) . . ?
C89 Ir2 C94 80.37(12) . . ?
C93 Ir2 C94 37.38(13) . . ?
C68 Ir2 C90 173.86(11) . . ?
C89 Ir2 C90 36.91(13) . . ?
C93 Ir2 C90 78.60(12) . . ?
C94 Ir2 C90 86.99(12) . . ?
C68 Ir2 P2 97.88(8) . . ?
C89 Ir2 P2 95.01(9) . . ?
C93 Ir2 P2 141.57(10) . . ?
C94 Ir2 P2 174.70(9) . . ?
C90 Ir2 P2 87.74(9) . . ?
O1 S1 O3 115.65(18) . . ?
O1 S1 O2 114.90(18) . . ?
O3 S1 O2 115.56(18) . . ?
O1 S1 C97 102.78(18) . . ?
O3 S1 C97 103.02(18) . . ?
O2 S1 C97 102.03(17) . . ?
O6 S2 O5 126.2(4) . . ?
O6 S2 O4 110.0(3) . . ?
O5 S2 O4 109.2(3) . . ?
O6 S2 C98 102.4(3) . . ?
O5 S2 C98 103.0(2) . . ?
O4 S2 C98 102.9(3) . . ?
C13 P1 C1 102.08(15) . . ?
C13 P1 C7 102.72(15) . . ?
C1 P1 C7 102.86(14) . . ?
C13 P1 Ir1 107.79(11) . . ?
C1 P1 Ir1 115.80(10) . . ?
C7 P1 Ir1 123.01(10) . . ?
C50 P2 C56 100.75(16) . . ?
C50 P2 C62 103.64(15) . . ?
C56 P2 C62 101.56(14) . . ?
C50 P2 Ir2 107.68(11) . . ?
C56 P2 Ir2 125.04(11) . . ?
C62 P2 Ir2 115.47(10) . . ?
C19 N1 C21 110.7(3) . . ?
C19 N1 C22 126.1(3) . . ?
C21 N1 C22 120.7(3) . . ?
C19 N2 C20 111.4(3) . . ?
C19 N2 C31 126.5(3) . . ?
C20 N2 C31 120.4(3) . . ?
C68 N3 C69 110.9(3) . . ?
C68 N3 C71 125.9(3) . . ?
C69 N3 C71 120.3(3) . . ?
C68 N4 C70 110.9(3) . . ?
C68 N4 C80 126.2(3) . . ?
C70 N4 C80 121.8(3) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 P1 120.1(2) . . ?
C2 C1 P1 121.2(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 118.6(3) . . ?
C12 C7 P1 122.7(3) . . ?
C8 C7 P1 118.7(3) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.4(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 119.0(3) . . ?
C18 C13 P1 119.0(2) . . ?
C14 C13 P1 121.9(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
N2 C19 N1 103.6(3) . . ?
N2 C19 Ir1 121.3(2) . . ?
N1 C19 Ir1 135.0(2) . . ?
C21 C20 N2 106.8(3) . . ?
C21 C20 H20 126.6 . . ?
N2 C20 H20 126.6 . . ?
C20 C21 N1 107.4(3) . . ?
C20 C21 H21 126.3 . . ?
N1 C21 H21 126.3 . . ?
C23 C22 C27 120.8(3) . . ?
C23 C22 N1 122.1(3) . . ?
C27 C22 N1 116.7(3) . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 C28 122.7(3) . . ?
C24 C23 C28 119.3(3) . . ?
C25 C24 C23 122.5(3) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 118.2(3) . . ?
C24 C25 C29 121.5(4) . . ?
C26 C25 C29 120.3(4) . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 118.2(3) . . ?
C26 C27 C30 119.5(3) . . ?
C22 C27 C30 122.0(3) . . ?
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 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 121.3(3) . . ?
C32 C31 N2 121.5(3) . . ?
C36 C31 N2 117.2(3) . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 C37 118.4(3) . . ?
C31 C32 C37 123.0(3) . . ?
C34 C33 C32 121.6(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 118.4(3) . . ?
C35 C34 C38 121.5(3) . . ?
C33 C34 C38 120.1(4) . . ?
C34 C35 C36 122.5(3) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C31 C36 C35 117.6(3) . . ?
C31 C36 C39 124.0(3) . . ?
C35 C36 C39 118.4(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C47 125.9(3) . . ?
C41 C40 Ir1 74.47(19) . . ?
C47 C40 Ir1 108.8(2) . . ?
C41 C40 H40 117.1 . . ?
C47 C40 H40 117.1 . . ?
Ir1 C40 H40 86.6 . . ?
C40 C41 C42 123.7(3) . . ?
C40 C41 Ir1 68.61(17) . . ?
C42 C41 Ir1 113.6(2) . . ?
C40 C41 H41 118.1 . . ?
C42 C41 H41 118.1 . . ?
Ir1 C41 H41 87.8 . . ?
C41 C42 C43 111.7(3) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 112.8(3) . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C45 C44 C43 125.8(3) . . ?
C45 C44 Ir1 72.53(18) . . ?
C43 C44 Ir1 112.0(2) . . ?
C45 C44 H44 117.1 . . ?
C43 C44 H44 117.1 . . ?
Ir1 C44 H44 85.3 . . ?
C44 C45 C46 124.2(3) . . ?
C44 C45 Ir1 70.07(18) . . ?
C46 C45 Ir1 112.4(2) . . ?
C44 C45 H45 117.9 . . ?
C46 C45 H45 117.9 . . ?
Ir1 C45 H45 87.5 . . ?
C45 C46 C47 112.4(3) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C40 C47 C46 113.3(3) . . ?
C40 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C40 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C55 C50 C51 119.6(3) . . ?
C55 C50 P2 119.9(3) . . ?
C51 C50 P2 120.5(3) . . ?
C52 C51 C50 119.7(4) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 C51 120.5(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.4(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 120.0(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 C54 120.0(4) . . ?
C50 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C61 C56 C57 118.1(3) . . ?
C61 C56 P2 120.1(2) . . ?
C57 C56 P2 121.6(3) . . ?
C58 C57 C56 120.6(3) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C59 C58 C57 120.6(3) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 C58 119.1(3) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C61 C60 C59 120.5(3) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C56 121.1(3) . . ?
C60 C61 H61 119.4 . . ?
C56 C61 H61 119.4 . . ?
C67 C62 C63 118.9(3) . . ?
C67 C62 P2 122.1(3) . . ?
C63 C62 P2 118.9(2) . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 120.2(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C67 119.8(3) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C62 C67 C66 120.8(3) . . ?
C62 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
N3 C68 N4 104.0(2) . . ?
N3 C68 Ir2 134.8(2) . . ?
N4 C68 Ir2 121.0(2) . . ?
C70 C69 N3 107.4(3) . . ?
C70 C69 H69 126.3 . . ?
N3 C69 H69 126.3 . . ?
C69 C70 N4 106.8(3) . . ?
C69 C70 H70 126.6 . . ?
N4 C70 H70 126.6 . . ?
C72 C71 C76 121.6(3) . . ?
C72 C71 N3 121.7(3) . . ?
C76 C71 N3 116.3(3) . . ?
C71 C72 C73 117.5(3) . . ?
C71 C72 C77 122.7(3) . . ?
C73 C72 C77 119.7(3) . . ?
C74 C73 C72 122.1(3) . . ?
C74 C73 H73 119.0 . . ?
C72 C73 H73 119.0 . . ?
C73 C74 C75 118.2(3) . . ?
C73 C74 C78 121.6(4) . . ?
C75 C74 C78 120.1(3) . . ?
C76 C75 C74 121.9(3) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 C71 118.1(3) . . ?
C75 C76 C79 120.1(3) . . ?
C71 C76 C79 121.6(3) . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C85 121.4(3) . . ?
C81 C80 N4 120.2(3) . . ?
C85 C80 N4 118.3(3) . . ?
C82 C81 C80 118.3(3) . . ?
C82 C81 C86 119.4(3) . . ?
C80 C81 C86 122.2(3) . . ?
C83 C82 C81 122.0(3) . . ?
C83 C82 H82 119.0 . . ?
C81 C82 H82 119.0 . . ?
C82 C83 C84 118.0(3) . . ?
C82 C83 C87 120.2(3) . . ?
C84 C83 C87 121.7(3) . . ?
C83 C84 C85 122.5(3) . . ?
C83 C84 H84 118.8 . . ?
C85 C84 H84 118.8 . . ?
C84 C85 C80 117.6(3) . . ?
C84 C85 C88 119.0(3) . . ?
C80 C85 C88 123.3(3) . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C96 125.6(3) . . ?
C90 C89 Ir2 74.66(19) . . ?
C96 C89 Ir2 109.3(2) . . ?
C90 C89 H89 117.2 . . ?
C96 C89 H89 117.2 . . ?
Ir2 C89 H89 85.9 . . ?
C89 C90 C91 123.5(3) . . ?
C89 C90 Ir2 68.43(18) . . ?
C91 C90 Ir2 113.4(2) . . ?
C89 C90 H90 118.2 . . ?
C91 C90 H90 118.2 . . ?
Ir2 C90 H90 88.2 . . ?
C90 C91 C92 111.9(3) . . ?
C90 C91 H91A 109.2 . . ?
C92 C91 H91A 109.2 . . ?
C90 C91 H91B 109.2 . . ?
C92 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
C93 C92 C91 112.7(3) . . ?
C93 C92 H92A 109.1 . . ?
C91 C92 H92A 109.1 . . ?
C93 C92 H92B 109.1 . . ?
C91 C92 H92B 109.1 . . ?
H92A C92 H92B 107.8 . . ?
C94 C93 C92 125.7(3) . . ?
C94 C93 Ir2 72.40(18) . . ?
C92 C93 Ir2 112.2(2) . . ?
C94 C93 H93 117.2 . . ?
C92 C93 H93 117.2 . . ?
Ir2 C93 H93 85.3 . . ?
C93 C94 C95 124.1(3) . . ?
C93 C94 Ir2 70.21(18) . . ?
C95 C94 Ir2 112.7(2) . . ?
C93 C94 H94 117.9 . . ?
C95 C94 H94 117.9 . . ?
Ir2 C94 H94 87.1 . . ?
C94 C95 C96 112.0(3) . . ?
C94 C95 H95A 109.2 . . ?
C96 C95 H95A 109.2 . . ?
C94 C95 H95B 109.2 . . ?
C96 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C89 C96 C95 113.6(3) . . ?
C89 C96 H96A 108.9 . . ?
C95 C96 H96A 108.9 . . ?
C89 C96 H96B 108.9 . . ?
C95 C96 H96B 108.9 . . ?
H96A C96 H96B 107.7 . . ?
F3 C97 F1 107.1(3) . . ?
F3 C97 F2 106.7(3) . . ?
F1 C97 F2 106.3(3) . . ?
F3 C97 S1 112.1(3) . . ?
F1 C97 S1 111.9(3) . . ?
F2 C97 S1 112.4(3) . . ?
F6 C98 F5 109.5(5) . . ?
F6 C98 F4 104.2(4) . . ?
F5 C98 F4 102.2(4) . . ?
F6 C98 S2 116.4(4) . . ?
F5 C98 S2 114.8(4) . . ?
F4 C98 S2 108.2(4) . . ?

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
C19 Ir1 P1 C13 -84.02(14) . . . . ?
C40 Ir1 P1 C13 129.61(14) . . . . ?
C44 Ir1 P1 C13 23.81(19) . . . . ?
C45 Ir1 P1 C13 106.5(12) . . . . ?
C41 Ir1 P1 C13 93.28(14) . . . . ?
C19 Ir1 P1 C1 162.44(15) . . . . ?
C40 Ir1 P1 C1 16.08(15) . . . . ?
C44 Ir1 P1 C1 -89.72(19) . . . . ?
C45 Ir1 P1 C1 -7.1(13) . . . . ?
C41 Ir1 P1 C1 -20.25(15) . . . . ?
C19 Ir1 P1 C7 34.94(16) . . . . ?
C40 Ir1 P1 C7 -111.43(16) . . . . ?
C44 Ir1 P1 C7 142.78(19) . . . . ?
C45 Ir1 P1 C7 -134.6(12) . . . . ?
C41 Ir1 P1 C7 -147.75(16) . . . . ?
C68 Ir2 P2 C50 -88.00(14) . . . . ?
C89 Ir2 P2 C50 125.76(14) . . . . ?
C93 Ir2 P2 C50 21.12(18) . . . . ?
C94 Ir2 P2 C50 96.4(11) . . . . ?
C90 Ir2 P2 C50 89.54(14) . . . . ?
C68 Ir2 P2 C56 29.56(17) . . . . ?
C89 Ir2 P2 C56 -116.69(16) . . . . ?
C93 Ir2 P2 C56 138.68(19) . . . . ?
C94 Ir2 P2 C56 -146.0(11) . . . . ?
C90 Ir2 P2 C56 -152.91(17) . . . . ?
C68 Ir2 P2 C62 156.79(15) . . . . ?
C89 Ir2 P2 C62 10.55(15) . . . . ?
C93 Ir2 P2 C62 -94.09(19) . . . . ?
C94 Ir2 P2 C62 -18.8(11) . . . . ?
C90 Ir2 P2 C62 -25.67(15) . . . . ?
C13 P1 C1 C6 174.4(2) . . . . ?
C7 P1 C1 C6 68.2(3) . . . . ?
Ir1 P1 C1 C6 -68.8(3) . . . . ?
C13 P1 C1 C2 -8.3(3) . . . . ?
C7 P1 C1 C2 -114.5(3) . . . . ?
Ir1 P1 C1 C2 108.5(2) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
P1 C1 C2 C3 -177.3(2) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
P1 C1 C6 C5 177.4(2) . . . . ?
C13 P1 C7 C12 -106.7(3) . . . . ?
C1 P1 C7 C12 -1.0(3) . . . . ?
Ir1 P1 C7 C12 131.9(2) . . . . ?
C13 P1 C7 C8 72.7(3) . . . . ?
C1 P1 C7 C8 178.5(3) . . . . ?
Ir1 P1 C7 C8 -48.6(3) . . . . ?
C12 C7 C8 C9 1.1(5) . . . . ?
P1 C7 C8 C9 -178.3(3) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C8 C7 C12 C11 0.0(5) . . . . ?
P1 C7 C12 C11 179.4(3) . . . . ?
C10 C11 C12 C7 -1.0(6) . . . . ?
C1 P1 C13 C18 98.7(3) . . . . ?
C7 P1 C13 C18 -155.0(3) . . . . ?
Ir1 P1 C13 C18 -23.8(3) . . . . ?
C1 P1 C13 C14 -78.6(3) . . . . ?
C7 P1 C13 C14 27.7(3) . . . . ?
Ir1 P1 C13 C14 158.9(3) . . . . ?
C18 C13 C14 C15 0.8(5) . . . . ?
P1 C13 C14 C15 178.1(3) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C16 C17 C18 C13 -1.4(5) . . . . ?
C14 C13 C18 C17 0.4(5) . . . . ?
P1 C13 C18 C17 -177.0(3) . . . . ?
C20 N2 C19 N1 -1.3(3) . . . . ?
C31 N2 C19 N1 163.7(3) . . . . ?
C20 N2 C19 Ir1 176.7(2) . . . . ?
C31 N2 C19 Ir1 -18.3(4) . . . . ?
C21 N1 C19 N2 1.1(3) . . . . ?
C22 N1 C19 N2 -161.2(3) . . . . ?
C21 N1 C19 Ir1 -176.6(3) . . . . ?
C22 N1 C19 Ir1 21.2(5) . . . . ?
C40 Ir1 C19 N2 7.2(4) . . . . ?
C44 Ir1 C19 N2 113.7(2) . . . . ?
C45 Ir1 C19 N2 77.1(2) . . . . ?
C41 Ir1 C19 N2 104.2(12) . . . . ?
P1 Ir1 C19 N2 -102.1(2) . . . . ?
C40 Ir1 C19 N1 -175.4(3) . . . . ?
C44 Ir1 C19 N1 -69.0(3) . . . . ?
C45 Ir1 C19 N1 -105.6(3) . . . . ?
C41 Ir1 C19 N1 -78.4(12) . . . . ?
P1 Ir1 C19 N1 75.2(3) . . . . ?
C19 N2 C20 C21 1.1(4) . . . . ?
C31 N2 C20 C21 -165.0(3) . . . . ?
N2 C20 C21 N1 -0.3(4) . . . . ?
C19 N1 C21 C20 -0.5(4) . . . . ?
C22 N1 C21 C20 162.9(3) . . . . ?
C19 N1 C22 C23 -111.2(4) . . . . ?
C21 N1 C22 C23 88.1(4) . . . . ?
C19 N1 C22 C27 75.7(4) . . . . ?
C21 N1 C22 C27 -84.9(4) . . . . ?
C27 C22 C23 C24 -9.5(5) . . . . ?
N1 C22 C23 C24 177.7(3) . . . . ?
C27 C22 C23 C28 167.5(3) . . . . ?
N1 C22 C23 C28 -5.3(5) . . . . ?
C22 C23 C24 C25 3.9(5) . . . . ?
C28 C23 C24 C25 -173.2(3) . . . . ?
C23 C24 C25 C26 2.9(5) . . . . ?
C23 C24 C25 C29 -179.5(4) . . . . ?
C24 C25 C26 C27 -4.2(5) . . . . ?
C29 C25 C26 C27 178.2(4) . . . . ?
C25 C26 C27 C22 -1.3(5) . . . . ?
C25 C26 C27 C30 174.0(3) . . . . ?
C23 C22 C27 C26 8.3(5) . . . . ?
N1 C22 C27 C26 -178.6(3) . . . . ?
C23 C22 C27 C30 -166.8(3) . . . . ?
N1 C22 C27 C30 6.3(5) . . . . ?
C19 N2 C31 C32 88.7(4) . . . . ?
C20 N2 C31 C32 -107.5(4) . . . . ?
C19 N2 C31 C36 -95.3(4) . . . . ?
C20 N2 C31 C36 68.5(4) . . . . ?
C36 C31 C32 C33 3.3(5) . . . . ?
N2 C31 C32 C33 179.2(3) . . . . ?
C36 C31 C32 C37 -175.9(3) . . . . ?
N2 C31 C32 C37 -0.1(5) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C37 C32 C33 C34 178.4(3) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C32 C33 C34 C38 -178.3(3) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C38 C34 C35 C36 177.8(3) . . . . ?
C32 C31 C36 C35 -3.8(5) . . . . ?
N2 C31 C36 C35 -179.8(3) . . . . ?
C32 C31 C36 C39 173.2(3) . . . . ?
N2 C31 C36 C39 -2.8(5) . . . . ?
C34 C35 C36 C31 1.9(5) . . . . ?
C34 C35 C36 C39 -175.3(3) . . . . ?
C19 Ir1 C40 C41 169.94(19) . . . . ?
C44 Ir1 C40 C41 63.4(2) . . . . ?
C45 Ir1 C40 C41 97.9(2) . . . . ?
P1 Ir1 C40 C41 -80.36(18) . . . . ?
C19 Ir1 C40 C47 46.7(3) . . . . ?
C44 Ir1 C40 C47 -59.8(2) . . . . ?
C45 Ir1 C40 C47 -25.3(2) . . . . ?
C41 Ir1 C40 C47 -123.2(3) . . . . ?
P1 Ir1 C40 C47 156.4(2) . . . . ?
C47 C40 C41 C42 -2.6(5) . . . . ?
Ir1 C40 C41 C42 -104.8(3) . . . . ?
C47 C40 C41 Ir1 102.2(3) . . . . ?
C19 Ir1 C41 C40 -105.1(12) . . . . ?
C44 Ir1 C41 C40 -114.7(2) . . . . ?
C45 Ir1 C41 C40 -77.9(2) . . . . ?
P1 Ir1 C41 C40 101.08(18) . . . . ?
C19 Ir1 C41 C42 13.5(13) . . . . ?
C40 Ir1 C41 C42 118.7(3) . . . . ?
C44 Ir1 C41 C42 4.0(2) . . . . ?
C45 Ir1 C41 C42 40.7(3) . . . . ?
P1 Ir1 C41 C42 -140.3(2) . . . . ?
C40 C41 C42 C43 93.8(4) . . . . ?
Ir1 C41 C42 C43 14.6(4) . . . . ?
C41 C42 C43 C44 -33.8(4) . . . . ?
C42 C43 C44 C45 -46.3(4) . . . . ?
C42 C43 C44 Ir1 37.5(4) . . . . ?
C19 Ir1 C44 C45 -78.8(2) . . . . ?
C40 Ir1 C44 C45 67.0(2) . . . . ?
C41 Ir1 C44 C45 100.2(2) . . . . ?
P1 Ir1 C44 C45 172.96(14) . . . . ?
C19 Ir1 C44 C43 158.9(3) . . . . ?
C40 Ir1 C44 C43 -55.3(3) . . . . ?
C45 Ir1 C44 C43 -122.3(3) . . . . ?
C41 Ir1 C44 C43 -22.1(2) . . . . ?
P1 Ir1 C44 C43 50.6(3) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
Ir1 C44 C45 C46 -104.2(3) . . . . ?
C43 C44 C45 Ir1 104.9(3) . . . . ?
C19 Ir1 C45 C44 102.2(2) . . . . ?
C40 Ir1 C45 C44 -111.6(2) . . . . ?
C41 Ir1 C45 C44 -75.0(2) . . . . ?
P1 Ir1 C45 C44 -88.3(13) . . . . ?
C19 Ir1 C45 C46 -138.0(3) . . . . ?
C40 Ir1 C45 C46 8.2(2) . . . . ?
C44 Ir1 C45 C46 119.8(3) . . . . ?
C41 Ir1 C45 C46 44.8(3) . . . . ?
P1 Ir1 C45 C46 31.6(14) . . . . ?
C44 C45 C46 C47 91.3(4) . . . . ?
Ir1 C45 C46 C47 10.8(4) . . . . ?
C41 C40 C47 C46 -44.6(4) . . . . ?
Ir1 C40 C47 C46 39.5(3) . . . . ?
C45 C46 C47 C40 -33.6(4) . . . . ?
C56 P2 C50 C55 -149.2(3) . . . . ?
C62 P2 C50 C55 106.0(3) . . . . ?
Ir2 P2 C50 C55 -16.8(3) . . . . ?
C56 P2 C50 C51 28.4(3) . . . . ?
C62 P2 C50 C51 -76.4(3) . . . . ?
Ir2 P2 C50 C51 160.8(3) . . . . ?
C55 C50 C51 C52 1.2(5) . . . . ?
P2 C50 C51 C52 -176.4(3) . . . . ?
C50 C51 C52 C53 0.3(6) . . . . ?
C51 C52 C53 C54 -2.1(6) . . . . ?
C52 C53 C54 C55 2.3(6) . . . . ?
C51 C50 C55 C54 -0.9(5) . . . . ?
P2 C50 C55 C54 176.7(3) . . . . ?
C53 C54 C55 C50 -0.8(5) . . . . ?
C50 P2 C56 C61 85.1(3) . . . . ?
C62 P2 C56 C61 -168.4(3) . . . . ?
Ir2 P2 C56 C61 -35.6(3) . . . . ?
C50 P2 C56 C57 -88.8(3) . . . . ?
C62 P2 C56 C57 17.7(3) . . . . ?
Ir2 P2 C56 C57 150.5(3) . . . . ?
C61 C56 C57 C58 -1.3(6) . . . . ?
P2 C56 C57 C58 172.8(3) . . . . ?
C56 C57 C58 C59 0.4(7) . . . . ?
C57 C58 C59 C60 0.5(7) . . . . ?
C58 C59 C60 C61 -0.4(6) . . . . ?
C59 C60 C61 C56 -0.5(6) . . . . ?
C57 C56 C61 C60 1.4(5) . . . . ?
P2 C56 C61 C60 -172.8(3) . . . . ?
C50 P2 C62 C67 -13.2(3) . . . . ?
C56 P2 C62 C67 -117.4(3) . . . . ?
Ir2 P2 C62 C67 104.3(3) . . . . ?
C50 P2 C62 C63 167.9(3) . . . . ?
C56 P2 C62 C63 63.7(3) . . . . ?
Ir2 P2 C62 C63 -74.6(3) . . . . ?
C67 C62 C63 C64 1.3(5) . . . . ?
P2 C62 C63 C64 -179.7(3) . . . . ?
C62 C63 C64 C65 -0.4(5) . . . . ?
C63 C64 C65 C66 -1.0(5) . . . . ?
C64 C65 C66 C67 1.3(5) . . . . ?
C63 C62 C67 C66 -0.9(5) . . . . ?
P2 C62 C67 C66 -179.8(2) . . . . ?
C65 C66 C67 C62 -0.4(5) . . . . ?
C69 N3 C68 N4 1.0(3) . . . . ?
C71 N3 C68 N4 -159.8(3) . . . . ?
C69 N3 C68 Ir2 -173.7(2) . . . . ?
C71 N3 C68 Ir2 25.4(5) . . . . ?
C70 N4 C68 N3 -1.5(3) . . . . ?
C80 N4 C68 N3 166.4(3) . . . . ?
C70 N4 C68 Ir2 174.2(2) . . . . ?
C80 N4 C68 Ir2 -17.9(4) . . . . ?
C89 Ir2 C68 N3 -177.5(2) . . . . ?
C93 Ir2 C68 N3 -71.2(3) . . . . ?
C94 Ir2 C68 N3 -107.8(3) . . . . ?
C90 Ir2 C68 N3 -83.7(12) . . . . ?
P2 Ir2 C68 N3 72.6(3) . . . . ?
C89 Ir2 C68 N4 8.5(3) . . . . ?
C93 Ir2 C68 N4 114.7(2) . . . . ?
C94 Ir2 C68 N4 78.2(2) . . . . ?
C90 Ir2 C68 N4 102.3(12) . . . . ?
P2 Ir2 C68 N4 -101.4(2) . . . . ?
C68 N3 C69 C70 -0.2(4) . . . . ?
C71 N3 C69 C70 161.9(3) . . . . ?
N3 C69 C70 N4 -0.7(4) . . . . ?
C68 N4 C70 C69 1.4(4) . . . . ?
C80 N4 C70 C69 -167.1(3) . . . . ?
C68 N3 C71 C72 -111.1(4) . . . . ?
C69 N3 C71 C72 89.6(4) . . . . ?
C68 N3 C71 C76 76.0(4) . . . . ?
C69 N3 C71 C76 -83.2(4) . . . . ?
C76 C71 C72 C73 -8.5(5) . . . . ?
N3 C71 C72 C73 179.0(3) . . . . ?
C76 C71 C72 C77 168.1(3) . . . . ?
N3 C71 C72 C77 -4.4(5) . . . . ?
C71 C72 C73 C74 2.8(5) . . . . ?
C77 C72 C73 C74 -174.0(3) . . . . ?
C72 C73 C74 C75 2.8(5) . . . . ?
C72 C73 C74 C78 -179.5(3) . . . . ?
C73 C74 C75 C76 -2.9(5) . . . . ?
C78 C74 C75 C76 179.4(3) . . . . ?
C74 C75 C76 C71 -2.6(5) . . . . ?
C74 C75 C76 C79 173.6(3) . . . . ?
C72 C71 C76 C75 8.5(5) . . . . ?
N3 C71 C76 C75 -178.6(3) . . . . ?
C72 C71 C76 C79 -167.6(3) . . . . ?
N3 C71 C76 C79 5.2(4) . . . . ?
C68 N4 C80 C81 87.7(4) . . . . ?
C70 N4 C80 C81 -105.6(3) . . . . ?
C68 N4 C80 C85 -95.7(4) . . . . ?
C70 N4 C80 C85 70.9(4) . . . . ?
C85 C80 C81 C82 5.0(5) . . . . ?
N4 C80 C81 C82 -178.5(3) . . . . ?
C85 C80 C81 C86 -173.3(3) . . . . ?
N4 C80 C81 C86 3.2(5) . . . . ?
C80 C81 C82 C83 -1.6(5) . . . . ?
C86 C81 C82 C83 176.7(3) . . . . ?
C81 C82 C83 C84 -1.8(5) . . . . ?
C81 C82 C83 C87 -179.2(3) . . . . ?
C82 C83 C84 C85 2.0(5) . . . . ?
C87 C83 C84 C85 179.3(3) . . . . ?
C83 C84 C85 C80 1.2(5) . . . . ?
C83 C84 C85 C88 -176.4(3) . . . . ?
C81 C80 C85 C84 -4.8(5) . . . . ?
N4 C80 C85 C84 178.7(3) . . . . ?
C81 C80 C85 C88 172.7(3) . . . . ?
N4 C80 C85 C88 -3.8(5) . . . . ?
C68 Ir2 C89 C90 169.77(19) . . . . ?
C93 Ir2 C89 C90 63.4(2) . . . . ?
C94 Ir2 C89 C90 97.9(2) . . . . ?
P2 Ir2 C89 C90 -79.48(18) . . . . ?
C68 Ir2 C89 C96 46.8(3) . . . . ?
C93 Ir2 C89 C96 -59.5(2) . . . . ?
C94 Ir2 C89 C96 -25.0(2) . . . . ?
C90 Ir2 C89 C96 -122.9(3) . . . . ?
P2 Ir2 C89 C96 157.6(2) . . . . ?
C96 C89 C90 C91 -1.5(5) . . . . ?
Ir2 C89 C90 C91 -104.5(3) . . . . ?
C96 C89 C90 Ir2 103.0(3) . . . . ?
C68 Ir2 C90 C89 -102.0(12) . . . . ?
C93 Ir2 C90 C89 -114.7(2) . . . . ?
C94 Ir2 C90 C89 -77.9(2) . . . . ?
P2 Ir2 C90 C89 101.42(18) . . . . ?
C68 Ir2 C90 C91 16.4(13) . . . . ?
C89 Ir2 C90 C91 118.4(3) . . . . ?
C93 Ir2 C90 C91 3.7(3) . . . . ?
C94 Ir2 C90 C91 40.5(3) . . . . ?
P2 Ir2 C90 C91 -140.2(3) . . . . ?
C89 C90 C91 C92 93.6(4) . . . . ?
Ir2 C90 C91 C92 14.8(4) . . . . ?
C90 C91 C92 C93 -33.8(4) . . . . ?
C91 C92 C93 C94 -46.4(5) . . . . ?
C91 C92 C93 Ir2 37.3(4) . . . . ?
C68 Ir2 C93 C94 -78.5(2) . . . . ?
C89 Ir2 C93 C94 66.9(2) . . . . ?
C90 Ir2 C93 C94 100.1(2) . . . . ?
P2 Ir2 C93 C94 171.54(15) . . . . ?
C68 Ir2 C93 C92 159.4(3) . . . . ?
C89 Ir2 C93 C92 -55.2(3) . . . . ?
C94 Ir2 C93 C92 -122.1(4) . . . . ?
C90 Ir2 C93 C92 -22.0(3) . . . . ?
P2 Ir2 C93 C92 49.4(3) . . . . ?
C92 C93 C94 C95 0.5(5) . . . . ?
Ir2 C93 C94 C95 -104.5(3) . . . . ?
C92 C93 C94 Ir2 105.1(3) . . . . ?
C68 Ir2 C94 C93 102.4(2) . . . . ?
C89 Ir2 C94 C93 -111.7(2) . . . . ?
C90 Ir2 C94 C93 -75.1(2) . . . . ?
P2 Ir2 C94 C93 -82.0(11) . . . . ?
C68 Ir2 C94 C95 -137.9(3) . . . . ?
C89 Ir2 C94 C95 8.1(3) . . . . ?
C93 Ir2 C94 C95 119.7(3) . . . . ?
C90 Ir2 C94 C95 44.6(3) . . . . ?
P2 Ir2 C94 C95 37.7(12) . . . . ?
C93 C94 C95 C96 91.1(4) . . . . ?
Ir2 C94 C95 C96 10.4(4) . . . . ?
C90 C89 C96 C95 -45.6(4) . . . . ?
Ir2 C89 C96 C95 39.0(3) . . . . ?
C94 C95 C96 C89 -32.8(4) . . . . ?
O1 S1 C97 F3 -179.8(3) . . . . ?
O3 S1 C97 F3 59.7(3) . . . . ?
O2 S1 C97 F3 -60.4(3) . . . . ?
O1 S1 C97 F1 -59.4(3) . . . . ?
O3 S1 C97 F1 -179.9(3) . . . . ?
O2 S1 C97 F1 59.9(3) . . . . ?
O1 S1 C97 F2 60.0(3) . . . . ?
O3 S1 C97 F2 -60.5(3) . . . . ?
O2 S1 C97 F2 179.3(3) . . . . ?
O6 S2 C98 F6 177.6(5) . . . . ?
O5 S2 C98 F6 -50.2(5) . . . . ?
O4 S2 C98 F6 63.4(5) . . . . ?
O6 S2 C98 F5 47.8(6) . . . . ?
O5 S2 C98 F5 -180.0(5) . . . . ?
O4 S2 C98 F5 -66.5(5) . . . . ?
O6 S2 C98 F4 -65.6(4) . . . . ?
O5 S2 C98 F4 66.6(4) . . . . ?
O4 S2 C98 F4 -179.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.598
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.110


_database_code_depnum_ccdc_archive 'CCDC 1001848'
#######################################################################
#
#                 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_kerrmay2012mrir

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H63 B F24 Ir N2 P'
_chemical_formula_weight         1730.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.4442 7.9887 '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'
F F 0.0171 0.0103 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.5160(3)
_cell_length_b                   14.3186(4)
_cell_length_c                   20.8639(5)
_cell_angle_alpha                84.989(2)
_cell_angle_beta                 77.642(2)
_cell_angle_gamma                84.507(2)
_cell_volume                     3627.04(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14968
_cell_measurement_theta_min      3.1732
_cell_measurement_theta_max      27.7761

_exptl_crystal_description       'platey fragment from block'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_min  0.63359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
Crystals not single. (stacked plates?).

Lots of motion in CF3 groups, modelled as disorder in extreme cases.
;

_diffrn_ambient_temperature      123(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  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30422
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         27.89
_reflns_number_total             15718
_reflns_number_gt                12008
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       cRYSALISPRO
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15718
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.987
_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 0.791675(15) 0.290032(14) 0.205898(9) 0.01692(7) Uani 1 1 d . . .
P1 P 0.80207(9) 0.18582(8) 0.29735(6) 0.0159(3) Uani 1 1 d . . .
F1 F 1.4158(3) 0.3362(2) 0.4209(2) 0.0473(10) Uani 1 1 d . . .
F2 F 1.2552(2) 0.4082(2) 0.43083(16) 0.0326(7) Uani 1 1 d . . .
F3 F 1.3401(3) 0.3631(2) 0.33726(18) 0.0395(8) Uani 1 1 d . . .
F4 F 1.6600(3) 0.5677(3) 0.4508(2) 0.0554(11) Uani 1 1 d . . .
F5 F 1.7347(3) 0.5757(4) 0.3519(2) 0.0771(15) Uani 1 1 d . . .
F6 F 1.6603(3) 0.6991(2) 0.3983(3) 0.0661(14) Uani 1 1 d . . .
F7 F 1.0445(5) 0.8246(4) 0.4843(2) 0.0583(14) Uani 0.769(6) 1 d PDU A 1
F8 F 0.9912(6) 0.6875(4) 0.4944(3) 0.0627(17) Uani 0.769(6) 1 d PDU A 1
F9 F 0.8868(4) 0.8114(5) 0.4703(3) 0.0733(17) Uani 0.769(6) 1 d PDU A 1
F10 F 0.8430(3) 0.7439(3) 0.25019(19) 0.0510(10) Uani 1 1 d . . .
F11 F 0.9243(4) 0.8631(3) 0.2082(3) 0.0787(16) Uani 1 1 d . . .
F12 F 0.9816(3) 0.7278(3) 0.17468(18) 0.0545(11) Uani 1 1 d . . .
F13 F 1.2196(3) 0.5154(3) 0.1167(2) 0.0610(16) Uani 0.925(5) 1 d PD B 1
F14 F 1.3321(4) 0.5291(4) 0.0261(2) 0.0727(16) Uani 0.925(5) 1 d PD B 1
F15 F 1.3744(4) 0.4341(3) 0.1006(3) 0.0746(19) Uani 0.925(5) 1 d PD B 1
F16 F 1.6727(7) 0.6815(6) 0.0162(4) 0.079(2) Uani 0.602(6) 1 d PDU C 1
F17 F 1.6953(6) 0.7386(7) 0.0962(4) 0.085(2) Uani 0.602(6) 1 d PDU C 1
F18 F 1.5984(9) 0.8249(5) 0.0409(5) 0.085(3) Uani 0.602(6) 1 d PDU C 1
F19 F 1.2827(3) 1.0652(2) 0.14965(18) 0.0425(9) Uani 1 1 d . . .
F20 F 1.4564(3) 1.0344(2) 0.12446(17) 0.0452(9) Uani 1 1 d . . .
F21 F 1.3891(3) 1.1516(2) 0.18094(17) 0.0375(8) Uani 1 1 d . . .
F22 F 1.4071(4) 1.0906(3) 0.4088(2) 0.0742(14) Uani 1 1 d . . .
F23 F 1.2820(3) 1.0009(4) 0.4540(2) 0.0750(15) Uani 1 1 d . . .
F24 F 1.4478(3) 0.9527(3) 0.44343(19) 0.0529(10) Uani 1 1 d . . .
N1 N 1.0021(3) 0.2266(3) 0.0997(2) 0.0207(9) Uani 1 1 d . . .
N2 N 1.0409(3) 0.2980(3) 0.1768(2) 0.0192(9) Uani 1 1 d . . .
C1 C 0.9537(4) 0.2672(3) 0.1564(2) 0.0158(10) Uani 1 1 d . . .
C2 C 1.1148(4) 0.2321(4) 0.0855(3) 0.0267(12) Uani 1 1 d . . .
H2 H 1.1654 0.2084 0.0487 0.032 Uiso 1 1 calc R . .
C3 C 1.1387(4) 0.2770(4) 0.1333(3) 0.0270(12) Uani 1 1 d . . .
H3 H 1.2095 0.2917 0.1369 0.032 Uiso 1 1 calc R . .
C4 C 0.9458(4) 0.1991(3) 0.0519(2) 0.0186(10) Uani 1 1 d . . .
C5 C 0.9094(4) 0.1091(4) 0.0571(2) 0.0218(11) Uani 1 1 d . . .
C6 C 0.8462(4) 0.0898(4) 0.0146(3) 0.0261(11) Uani 1 1 d . . .
H6 H 0.8195 0.0293 0.0181 0.031 Uiso 1 1 calc R . .
C7 C 0.8197(4) 0.1563(4) -0.0334(2) 0.0279(12) Uani 1 1 d . . .
C8 C 0.8648(4) 0.2414(4) -0.0407(2) 0.0301(13) Uani 1 1 d . . .
H8 H 0.8511 0.2858 -0.0752 0.036 Uiso 1 1 calc R . .
C9 C 0.9299(4) 0.2645(4) 0.0010(2) 0.0233(11) Uani 1 1 d . . .
C10 C 0.9387(4) 0.0332(4) 0.1068(3) 0.0277(12) Uani 1 1 d . . .
H10A H 0.8842 0.0373 0.1481 0.042 Uiso 1 1 calc R . .
H10B H 1.0114 0.0418 0.1147 0.042 Uiso 1 1 calc R . .
H10C H 0.9395 -0.0286 0.0898 0.042 Uiso 1 1 calc R . .
C11 C 0.7479(5) 0.1332(5) -0.0789(3) 0.0450(16) Uani 1 1 d . . .
H11A H 0.7086 0.1911 -0.0933 0.068 Uiso 1 1 calc R . .
H11B H 0.6948 0.0894 -0.0555 0.068 Uiso 1 1 calc R . .
H11C H 0.7937 0.1042 -0.1174 0.068 Uiso 1 1 calc R . .
C12 C 0.9799(5) 0.3575(4) -0.0105(3) 0.0350(13) Uani 1 1 d . . .
H12A H 1.0494 0.3517 -0.0427 0.052 Uiso 1 1 calc R . .
H12B H 0.9935 0.3760 0.0309 0.052 Uiso 1 1 calc R . .
H12C H 0.9294 0.4053 -0.0273 0.052 Uiso 1 1 calc R . .
C13 C 1.0352(4) 0.3532(3) 0.2328(2) 0.0179(10) Uani 1 1 d . . .
C14 C 0.9857(4) 0.4444(3) 0.2314(3) 0.0217(11) Uani 1 1 d . . .
C15 C 0.9771(4) 0.4944(3) 0.2867(3) 0.0235(11) Uani 1 1 d . . .
H15 H 0.9415 0.5560 0.2874 0.028 Uiso 1 1 calc R . .
C16 C 1.0184(4) 0.4578(3) 0.3407(3) 0.0210(11) Uani 1 1 d . . .
C17 C 1.0753(4) 0.3695(3) 0.3373(3) 0.0211(11) Uani 1 1 d . . .
H17 H 1.1073 0.3446 0.3732 0.025 Uiso 1 1 calc R . .
C18 C 1.0869(4) 0.3166(3) 0.2837(2) 0.0179(10) Uani 1 1 d . . .
C19 C 0.9532(5) 0.4926(4) 0.1713(3) 0.0318(13) Uani 1 1 d . . .
H19A H 0.8781 0.4792 0.1706 0.048 Uiso 1 1 calc R . .
H19B H 1.0033 0.4697 0.1320 0.048 Uiso 1 1 calc R . .
H19C H 0.9566 0.5606 0.1718 0.048 Uiso 1 1 calc R . .
C20 C 1.0058(5) 0.5124(4) 0.4006(3) 0.0320(13) Uani 1 1 d . . .
H20A H 1.0635 0.5561 0.3935 0.048 Uiso 1 1 calc R . .
H20B H 1.0118 0.4688 0.4388 0.048 Uiso 1 1 calc R . .
H20C H 0.9338 0.5479 0.4085 0.048 Uiso 1 1 calc R . .
C21 C 1.1614(4) 0.2276(3) 0.2805(3) 0.0232(11) Uani 1 1 d . . .
H21A H 1.2379 0.2432 0.2671 0.035 Uiso 1 1 calc R . .
H21B H 1.1446 0.1882 0.2484 0.035 Uiso 1 1 calc R . .
H21C H 1.1502 0.1935 0.3239 0.035 Uiso 1 1 calc R . .
C22 C 0.7126(4) 0.3001(4) 0.1226(2) 0.0251(12) Uani 1 1 d . . .
H22 H 0.7645 0.2497 0.1078 0.030 Uiso 1 1 calc R . .
C23 C 0.7540(4) 0.3865(4) 0.1245(3) 0.0264(12) Uani 1 1 d . . .
H23 H 0.8307 0.3924 0.1113 0.032 Uiso 1 1 calc R . .
C24 C 0.6763(4) 0.4725(4) 0.1478(3) 0.0283(12) Uani 1 1 d . . .
H24A H 0.7072 0.5303 0.1247 0.034 Uiso 1 1 calc R . .
H24B H 0.6045 0.4678 0.1361 0.034 Uiso 1 1 calc R . .
C25 C 0.6592(4) 0.4799(4) 0.2225(3) 0.0299(12) Uani 1 1 d . . .
H25A H 0.7135 0.5205 0.2311 0.036 Uiso 1 1 calc R . .
H25B H 0.5852 0.5107 0.2386 0.036 Uiso 1 1 calc R . .
C26 C 0.6700(4) 0.3865(3) 0.2608(2) 0.0209(11) Uani 1 1 d . . .
H26 H 0.7182 0.3797 0.2908 0.025 Uiso 1 1 calc R . .
C27 C 0.6144(3) 0.3107(4) 0.2551(2) 0.0188(10) Uani 1 1 d . . .
H27 H 0.6253 0.2547 0.2816 0.023 Uiso 1 1 calc R . .
C28 C 0.5366(4) 0.3118(4) 0.2087(3) 0.0272(12) Uani 1 1 d . . .
H28A H 0.5027 0.3765 0.2029 0.033 Uiso 1 1 calc R . .
H28B H 0.4771 0.2707 0.2284 0.033 Uiso 1 1 calc R . .
C29 C 0.5944(4) 0.2783(4) 0.1415(3) 0.0276(12) Uani 1 1 d . . .
H29A H 0.5905 0.2095 0.1420 0.033 Uiso 1 1 calc R . .
H29B H 0.5551 0.3086 0.1077 0.033 Uiso 1 1 calc R . .
C30 C 0.7432(4) 0.2372(3) 0.3752(2) 0.0191(10) Uani 1 1 d . . .
C31 C 0.6501(4) 0.2086(4) 0.4191(2) 0.0237(11) Uani 1 1 d . . .
H31 H 0.6120 0.1591 0.4093 0.028 Uiso 1 1 calc R . .
C32 C 0.6131(4) 0.2527(4) 0.4771(3) 0.0293(13) Uani 1 1 d . . .
H32 H 0.5482 0.2347 0.5065 0.035 Uiso 1 1 calc R . .
C33 C 0.6705(4) 0.3233(4) 0.4924(3) 0.0302(13) Uani 1 1 d . . .
H33 H 0.6462 0.3519 0.5330 0.036 Uiso 1 1 calc R . .
C34 C 0.7626(4) 0.3519(4) 0.4487(3) 0.0277(12) Uani 1 1 d . . .
H34 H 0.8012 0.4009 0.4587 0.033 Uiso 1 1 calc R . .
C35 C 0.7983(4) 0.3090(3) 0.3905(2) 0.0215(11) Uani 1 1 d . . .
H35 H 0.8616 0.3290 0.3605 0.026 Uiso 1 1 calc R . .
C36 C 0.7282(4) 0.0833(3) 0.2938(3) 0.0231(11) Uani 1 1 d . . .
C37 C 0.7191(4) 0.0110(4) 0.3423(3) 0.0309(13) Uani 1 1 d . . .
H37 H 0.7422 0.0187 0.3819 0.037 Uiso 1 1 calc R . .
C38 C 0.6772(5) -0.0723(4) 0.3350(4) 0.0405(16) Uani 1 1 d . . .
H38 H 0.6706 -0.1208 0.3694 0.049 Uiso 1 1 calc R . .
C39 C 0.6453(4) -0.0841(4) 0.2775(4) 0.0428(17) Uani 1 1 d . . .
H39 H 0.6180 -0.1417 0.2716 0.051 Uiso 1 1 calc R . .
C40 C 0.6526(4) -0.0138(4) 0.2285(3) 0.0381(15) Uani 1 1 d . . .
H40 H 0.6300 -0.0227 0.1889 0.046 Uiso 1 1 calc R . .
C41 C 0.6927(4) 0.0706(4) 0.2362(3) 0.0259(12) Uani 1 1 d . . .
H41 H 0.6961 0.1198 0.2024 0.031 Uiso 1 1 calc R . .
C42 C 0.9264(4) 0.1204(3) 0.3148(2) 0.0176(10) Uani 1 1 d . . .
C43 C 0.9492(4) 0.1058(4) 0.3771(3) 0.0271(12) Uani 1 1 d . . .
H43 H 0.9067 0.1403 0.4119 0.032 Uiso 1 1 calc R . .
C44 C 1.0331(4) 0.0415(4) 0.3890(3) 0.0318(13) Uani 1 1 d . . .
H44 H 1.0488 0.0326 0.4318 0.038 Uiso 1 1 calc R . .
C45 C 1.0942(4) -0.0097(4) 0.3393(3) 0.0300(13) Uani 1 1 d . . .
H45 H 1.1511 -0.0547 0.3480 0.036 Uiso 1 1 calc R . .
C46 C 1.0731(4) 0.0040(4) 0.2768(3) 0.0262(12) Uani 1 1 d . . .
H46 H 1.1158 -0.0314 0.2425 0.031 Uiso 1 1 calc R . .
C47 C 0.9905(4) 0.0686(3) 0.2640(3) 0.0204(10) Uani 1 1 d . . .
H47 H 0.9768 0.0784 0.2207 0.024 Uiso 1 1 calc R . .
C80 C 1.3541(4) 0.4006(4) 0.3914(3) 0.0274(12) Uani 1 1 d . . .
C81 C 1.6493(4) 0.6104(4) 0.3931(3) 0.0262(12) Uani 1 1 d . . .
C50 C 1.1963(4) 0.7347(3) 0.3008(2) 0.0171(10) Uani 1 1 d . . .
C51 C 1.1454(4) 0.7404(3) 0.3670(2) 0.0199(10) Uani 1 1 d . . .
H51 H 1.1894 0.7318 0.3993 0.024 Uiso 1 1 calc R . .
C52 C 1.0341(4) 0.7580(3) 0.3869(3) 0.0232(11) Uani 1 1 d U A .
C53 C 0.9661(4) 0.7686(3) 0.3429(3) 0.0221(11) Uani 1 1 d . . .
H53 H 0.8891 0.7807 0.3572 0.027 Uiso 1 1 calc R . .
C54 C 1.0131(4) 0.7612(3) 0.2766(2) 0.0195(10) Uani 1 1 d . . .
C55 C 1.1267(4) 0.7461(3) 0.2560(2) 0.0191(10) Uani 1 1 d . . .
H55 H 1.1575 0.7435 0.2104 0.023 Uiso 1 1 calc R . .
C56 C 0.9854(4) 0.7674(4) 0.4583(3) 0.0377(13) Uani 1 1 d DU . .
C57 C 0.9427(4) 0.7755(4) 0.2270(3) 0.0256(12) Uani 1 1 d . . .
C58 C 1.3791(4) 0.6945(3) 0.2043(2) 0.0188(10) Uani 1 1 d . . .
C59 C 1.3334(4) 0.6244(3) 0.1785(2) 0.0206(10) Uani 1 1 d . . .
H59 H 1.2704 0.5973 0.2043 0.025 Uiso 1 1 calc R . .
C60 C 1.3767(4) 0.5934(3) 0.1168(3) 0.0247(11) Uani 1 1 d D B .
C61 C 1.4681(4) 0.6293(4) 0.0771(3) 0.0305(13) Uani 1 1 d . . .
H61 H 1.4963 0.6087 0.0343 0.037 Uiso 1 1 calc R . .
C62 C 1.5176(4) 0.6965(4) 0.1020(3) 0.0308(12) Uani 1 1 d U C .
C63 C 1.4743(4) 0.7280(3) 0.1644(3) 0.0225(11) Uani 1 1 d . . .
H63 H 1.5106 0.7736 0.1803 0.027 Uiso 1 1 calc R . .
C64 C 1.3251(4) 0.5182(4) 0.0920(3) 0.0341(14) Uani 1 1 d D . .
C65 C 1.6156(5) 0.7370(4) 0.0610(3) 0.0538(17) Uani 1 1 d DU . .
C66 C 1.3574(3) 0.8392(3) 0.2842(2) 0.0192(10) Uani 1 1 d . . .
C67 C 1.3592(4) 0.9045(3) 0.2303(2) 0.0194(10) Uani 1 1 d . . .
H67 H 1.3527 0.8834 0.1895 0.023 Uiso 1 1 calc R . .
C68 C 1.3703(4) 0.9998(3) 0.2343(3) 0.0209(10) Uani 1 1 d . . .
C69 C 1.3779(4) 1.0331(4) 0.2928(3) 0.0237(11) Uani 1 1 d . . .
H69 H 1.3850 1.0979 0.2958 0.028 Uiso 1 1 calc R . .
C70 C 1.3751(4) 0.9701(4) 0.3473(3) 0.0226(11) Uani 1 1 d . . .
C71 C 1.3655(4) 0.8750(3) 0.3424(2) 0.0208(10) Uani 1 1 d . . .
H71 H 1.3645 0.8331 0.3804 0.025 Uiso 1 1 calc R . .
C72 C 1.3751(4) 1.0619(4) 0.1733(3) 0.0286(12) Uani 1 1 d . . .
C73 C 1.3778(5) 1.0035(4) 0.4124(3) 0.0335(13) Uani 1 1 d . . .
C74 C 1.3901(4) 0.6524(3) 0.3248(2) 0.0179(10) Uani 1 1 d . . .
C75 C 1.3487(4) 0.5647(3) 0.3434(2) 0.0188(10) Uani 1 1 d . . .
H75 H 1.2805 0.5537 0.3336 0.023 Uiso 1 1 calc R . .
C76 C 1.4035(4) 0.4931(3) 0.3759(2) 0.0182(10) Uani 1 1 d . . .
C77 C 1.5013(4) 0.5065(3) 0.3931(2) 0.0207(10) Uani 1 1 d . . .
H77 H 1.5383 0.4579 0.4159 0.025 Uiso 1 1 calc R . .
C78 C 1.5440(4) 0.5942(3) 0.3756(2) 0.0183(10) Uani 1 1 d . . .
C79 C 1.4897(4) 0.6643(3) 0.3418(2) 0.0151(9) Uani 1 1 d . . .
H79 H 1.5214 0.7227 0.3298 0.018 Uiso 1 1 calc R . .
B1 B 1.3315(4) 0.7296(4) 0.2783(3) 0.0175(11) Uani 1 1 d . . .
F7A F 0.9741(17) 0.8522(8) 0.4771(8) 0.0583(14) Uani 0.231(6) 1 d PDU A 2
F8A F 1.0384(16) 0.7114(12) 0.4978(10) 0.0627(17) Uani 0.231(6) 1 d PDU A 2
F9A F 0.8851(9) 0.7326(14) 0.4720(9) 0.0733(17) Uani 0.231(6) 1 d PDU A 2
F16A F 1.6173(9) 0.7410(9) -0.0047(4) 0.079(2) Uani 0.398(6) 1 d PDU C 2
F17A F 1.7113(8) 0.6928(9) 0.0664(8) 0.085(2) Uani 0.398(6) 1 d PDU C 2
F18A F 1.6260(14) 0.8256(7) 0.0734(7) 0.085(3) Uani 0.398(6) 1 d PDU C 2
F13A F 1.277(3) 0.461(2) 0.1428(10) 0.0610(16) Uani 0.075(5) 1 d PD B 2
F15A F 1.395(2) 0.464(2) 0.0511(18) 0.0746(19) Uani 0.075(5) 1 d PD B 2
F14A F 1.246(3) 0.551(2) 0.061(2) 0.0727(16) Uani 0.075(5) 1 d PD B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.078(4) . ?
Ir1 C26 2.161(4) . ?
Ir1 C22 2.165(5) . ?
Ir1 C23 2.197(5) . ?
Ir1 C27 2.240(4) . ?
Ir1 P1 2.3358(12) . ?
P1 C30 1.820(5) . ?
P1 C36 1.823(5) . ?
P1 C42 1.826(4) . ?
F1 C80 1.339(6) . ?
F2 C80 1.332(6) . ?
F3 C80 1.343(6) . ?
F4 C81 1.328(6) . ?
F5 C81 1.307(6) . ?
F6 C81 1.307(6) . ?
F7 C56 1.370(6) . ?
F8 C56 1.318(6) . ?
F9 C56 1.314(6) . ?
F10 C57 1.344(6) . ?
F11 C57 1.296(6) . ?
F12 C57 1.317(6) . ?
F13 C64 1.314(5) . ?
F14 C64 1.355(6) . ?
F15 C64 1.316(5) . ?
F16 C65 1.324(7) . ?
F17 C65 1.361(8) . ?
F18 C65 1.304(8) . ?
F19 C72 1.346(6) . ?
F20 C72 1.334(6) . ?
F21 C72 1.340(6) . ?
F22 C73 1.326(7) . ?
F23 C73 1.322(7) . ?
F24 C73 1.325(6) . ?
N1 C1 1.360(6) . ?
N1 C2 1.387(6) . ?
N1 C4 1.438(6) . ?
N2 C1 1.375(6) . ?
N2 C3 1.383(6) . ?
N2 C13 1.453(6) . ?
C2 C3 1.331(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.387(7) . ?
C4 C5 1.395(7) . ?
C5 C6 1.368(7) . ?
C5 C10 1.510(7) . ?
C6 C7 1.392(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(8) . ?
C7 C11 1.516(7) . ?
C8 C9 1.391(7) . ?
C8 H8 0.9500 . ?
C9 C12 1.504(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.392(6) . ?
C13 C18 1.396(7) . ?
C14 C15 1.390(7) . ?
C14 C19 1.492(7) . ?
C15 C16 1.380(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(7) . ?
C16 C20 1.503(7) . ?
C17 C18 1.380(7) . ?
C17 H17 0.9500 . ?
C18 C21 1.503(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.393(7) . ?
C22 C29 1.503(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.539(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.539(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.507(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.370(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.510(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.529(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.387(7) . ?
C30 C31 1.391(7) . ?
C31 C32 1.384(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.379(7) . ?
C36 C41 1.398(7) . ?
C37 C38 1.381(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.365(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.384(7) . ?
C42 C47 1.407(6) . ?
C43 C44 1.377(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.372(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C80 C76 1.497(7) . ?
C81 C78 1.486(7) . ?
C50 C55 1.397(6) . ?
C50 C51 1.398(6) . ?
C50 B1 1.653(7) . ?
C51 C52 1.371(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.370(7) . ?
C52 C56 1.496(7) . ?
C53 C54 1.392(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.396(6) . ?
C54 C57 1.487(7) . ?
C55 H55 0.9500 . ?
C56 F7A 1.294(9) . ?
C56 F8A 1.334(9) . ?
C56 F9A 1.359(9) . ?
C58 C63 1.400(7) . ?
C58 C59 1.401(7) . ?
C58 B1 1.634(7) . ?
C59 C60 1.378(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.376(7) . ?
C60 C64 1.490(7) . ?
C61 C62 1.386(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.394(7) . ?
C62 C65 1.474(8) . ?
C63 H63 0.9500 . ?
C64 F15A 1.325(9) . ?
C64 F14A 1.332(9) . ?
C64 F13A 1.346(9) . ?
C65 F17A 1.322(8) . ?
C65 F18A 1.339(9) . ?
C65 F16A 1.363(8) . ?
C66 C71 1.385(7) . ?
C66 C67 1.397(7) . ?
C66 B1 1.654(7) . ?
C67 C68 1.396(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.373(7) . ?
C68 C72 1.481(7) . ?
C69 C70 1.384(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.394(7) . ?
C70 C73 1.487(7) . ?
C71 H71 0.9500 . ?
C74 C75 1.396(7) . ?
C74 C79 1.397(6) . ?
C74 B1 1.632(7) . ?
C75 C76 1.387(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.381(6) . ?
C77 C78 1.400(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.384(6) . ?
C79 H79 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C26 146.18(19) . . ?
C1 Ir1 C22 98.95(18) . . ?
C26 Ir1 C22 93.76(18) . . ?
C1 Ir1 C23 91.00(18) . . ?
C26 Ir1 C23 80.45(19) . . ?
C22 Ir1 C23 37.2(2) . . ?
C1 Ir1 C27 176.95(18) . . ?
C26 Ir1 C27 36.23(18) . . ?
C22 Ir1 C27 78.42(17) . . ?
C23 Ir1 C27 87.79(19) . . ?
C1 Ir1 P1 97.50(12) . . ?
C26 Ir1 P1 93.94(13) . . ?
C22 Ir1 P1 137.36(15) . . ?
C23 Ir1 P1 171.01(14) . . ?
C27 Ir1 P1 83.58(13) . . ?
C30 P1 C36 107.6(2) . . ?
C30 P1 C42 102.0(2) . . ?
C36 P1 C42 96.3(2) . . ?
C30 P1 Ir1 113.21(16) . . ?
C36 P1 Ir1 109.57(18) . . ?
C42 P1 Ir1 125.94(16) . . ?
C1 N1 C2 111.7(4) . . ?
C1 N1 C4 125.6(4) . . ?
C2 N1 C4 121.4(4) . . ?
C1 N2 C3 111.3(4) . . ?
C1 N2 C13 126.5(4) . . ?
C3 N2 C13 122.0(4) . . ?
N1 C1 N2 103.0(4) . . ?
N1 C1 Ir1 133.5(3) . . ?
N2 C1 Ir1 123.4(3) . . ?
C3 C2 N1 106.9(4) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.1(4) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C9 C4 C5 121.8(4) . . ?
C9 C4 N1 117.9(4) . . ?
C5 C4 N1 120.4(4) . . ?
C6 C5 C4 118.0(5) . . ?
C6 C5 C10 119.7(5) . . ?
C4 C5 C10 122.3(4) . . ?
C5 C6 C7 121.9(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 118.4(5) . . ?
C8 C7 C11 121.0(5) . . ?
C6 C7 C11 120.6(5) . . ?
C7 C8 C9 121.9(5) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 117.5(5) . . ?
C4 C9 C12 122.9(5) . . ?
C8 C9 C12 119.5(5) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.9(5) . . ?
C14 C13 N2 118.3(4) . . ?
C18 C13 N2 119.5(4) . . ?
C15 C14 C13 117.3(5) . . ?
C15 C14 C19 119.6(4) . . ?
C13 C14 C19 122.8(5) . . ?
C16 C15 C14 122.5(5) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 117.8(5) . . ?
C15 C16 C20 121.5(5) . . ?
C17 C16 C20 120.7(5) . . ?
C18 C17 C16 122.3(5) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C13 117.6(4) . . ?
C17 C18 C21 118.6(4) . . ?
C13 C18 C21 123.6(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C29 126.9(5) . . ?
C23 C22 Ir1 72.6(3) . . ?
C29 C22 Ir1 112.8(3) . . ?
C23 C22 H22 116.6 . . ?
C29 C22 H22 116.6 . . ?
Ir1 C22 H22 84.3 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 Ir1 70.2(3) . . ?
C24 C23 Ir1 113.1(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
Ir1 C23 H23 86.9 . . ?
C25 C24 C23 112.0(4) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 113.9(4) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 123.9(5) . . ?
C27 C26 Ir1 75.1(3) . . ?
C25 C26 Ir1 111.4(3) . . ?
C27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
Ir1 C26 H26 83.5 . . ?
C26 C27 C28 123.3(5) . . ?
C26 C27 Ir1 68.7(3) . . ?
C28 C27 Ir1 113.8(3) . . ?
C26 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
Ir1 C27 H27 87.6 . . ?
C27 C28 C29 112.2(4) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C22 C29 C28 113.1(4) . . ?
C22 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C22 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C35 C30 C31 119.4(5) . . ?
C35 C30 P1 115.9(4) . . ?
C31 C30 P1 124.8(4) . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C30 121.0(5) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C37 C36 C41 118.0(5) . . ?
C37 C36 P1 122.1(4) . . ?
C41 C36 P1 119.3(4) . . ?
C36 C37 C38 121.8(6) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C39 C38 C37 119.1(6) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C40 C39 C38 120.7(6) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 120.2(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 120.1(6) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
C43 C42 C47 118.7(4) . . ?
C43 C42 P1 123.6(4) . . ?
C47 C42 P1 116.5(4) . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 120.3(5) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.1(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C42 120.0(5) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
F2 C80 F1 107.0(4) . . ?
F2 C80 F3 105.9(4) . . ?
F1 C80 F3 106.4(4) . . ?
F2 C80 C76 112.2(4) . . ?
F1 C80 C76 112.7(4) . . ?
F3 C80 C76 112.2(4) . . ?
F6 C81 F5 109.0(5) . . ?
F6 C81 F4 105.2(5) . . ?
F5 C81 F4 103.8(4) . . ?
F6 C81 C78 113.1(4) . . ?
F5 C81 C78 112.6(4) . . ?
F4 C81 C78 112.5(4) . . ?
C55 C50 C51 116.0(4) . . ?
C55 C50 B1 123.3(4) . . ?
C51 C50 B1 120.2(4) . . ?
C52 C51 C50 122.2(5) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C53 C52 C51 121.6(5) . . ?
C53 C52 C56 118.9(4) . . ?
C51 C52 C56 119.5(5) . . ?
C52 C53 C54 118.1(4) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 H53 121.0 . . ?
C53 C54 C55 120.4(5) . . ?
C53 C54 C57 119.8(4) . . ?
C55 C54 C57 119.7(5) . . ?
C54 C55 C50 121.7(5) . . ?
C54 C55 H55 119.1 . . ?
C50 C55 H55 119.1 . . ?
F7A C56 F9 61.1(9) . . ?
F7A C56 F8 128.2(9) . . ?
F9 C56 F8 112.4(6) . . ?
F7A C56 F8A 109.1(11) . . ?
F9 C56 F8A 130.5(11) . . ?
F8 C56 F8A 31.9(8) . . ?
F7A C56 F9A 108.5(10) . . ?
F9 C56 F9A 49.9(8) . . ?
F8 C56 F9A 71.5(9) . . ?
F8A C56 F9A 101.8(10) . . ?
F7A C56 F7 42.4(8) . . ?
F9 C56 F7 101.9(5) . . ?
F8 C56 F7 103.5(5) . . ?
F8A C56 F7 74.0(9) . . ?
F9A C56 F7 139.7(8) . . ?
F7A C56 C52 115.3(9) . . ?
F9 C56 C52 114.5(5) . . ?
F8 C56 C52 113.1(5) . . ?
F8A C56 C52 113.0(11) . . ?
F9A C56 C52 108.2(8) . . ?
F7 C56 C52 110.1(5) . . ?
F11 C57 F12 108.9(5) . . ?
F11 C57 F10 105.4(4) . . ?
F12 C57 F10 103.5(4) . . ?
F11 C57 C54 113.2(5) . . ?
F12 C57 C54 113.1(4) . . ?
F10 C57 C54 112.2(4) . . ?
C63 C58 C59 115.3(5) . . ?
C63 C58 B1 121.6(4) . . ?
C59 C58 B1 123.0(4) . . ?
C60 C59 C58 122.2(5) . . ?
C60 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
C61 C60 C59 121.8(5) . . ?
C61 C60 C64 118.2(5) . . ?
C59 C60 C64 119.9(5) . . ?
C60 C61 C62 117.5(5) . . ?
C60 C61 H61 121.3 . . ?
C62 C61 H61 121.3 . . ?
C61 C62 C63 120.9(5) . . ?
C61 C62 C65 119.3(5) . . ?
C63 C62 C65 119.8(5) . . ?
C62 C63 C58 122.1(5) . . ?
C62 C63 H63 118.9 . . ?
C58 C63 H63 118.9 . . ?
F13 C64 F15 109.0(5) . . ?
F13 C64 F15A 131.7(13) . . ?
F15 C64 F15A 47.8(19) . . ?
F13 C64 F14A 55.1(19) . . ?
F15 C64 F14A 133.5(13) . . ?
F15A C64 F14A 106.3(14) . . ?
F13 C64 F13A 52.9(18) . . ?
F15 C64 F13A 62.6(18) . . ?
F15A C64 F13A 107.0(14) . . ?
F14A C64 F13A 105.6(14) . . ?
F13 C64 F14 104.3(5) . . ?
F15 C64 F14 103.4(5) . . ?
F15A C64 F14 58.3(19) . . ?
F14A C64 F14 52.9(19) . . ?
F13A C64 F14 137.4(13) . . ?
F13 C64 C60 114.0(4) . . ?
F15 C64 C60 112.8(4) . . ?
F15A C64 C60 114.3(13) . . ?
F14A C64 C60 113.3(13) . . ?
F13A C64 C60 109.8(12) . . ?
F14 C64 C60 112.5(5) . . ?
F18 C65 F17A 126.4(9) . . ?
F18 C65 F16 115.9(7) . . ?
F17A C65 F16 57.5(7) . . ?
F18 C65 F18A 36.4(8) . . ?
F17A C65 F18A 103.5(9) . . ?
F16 C65 F18A 132.1(9) . . ?
F18 C65 F17 103.7(8) . . ?
F17A C65 F17 40.1(7) . . ?
F16 C65 F17 96.6(7) . . ?
F18A C65 F17 70.0(8) . . ?
F18 C65 F16A 71.8(7) . . ?
F17A C65 F16A 104.0(8) . . ?
F16 C65 F16A 51.2(6) . . ?
F18A C65 F16A 104.7(9) . . ?
F17 C65 F16A 133.1(7) . . ?
F18 C65 C62 113.7(6) . . ?
F17A C65 C62 116.2(7) . . ?
F16 C65 C62 114.1(6) . . ?
F18A C65 C62 113.6(8) . . ?
F17 C65 C62 110.8(6) . . ?
F16A C65 C62 113.5(7) . . ?
C71 C66 C67 115.9(4) . . ?
C71 C66 B1 123.9(4) . . ?
C67 C66 B1 119.8(4) . . ?
C68 C67 C66 122.2(5) . . ?
C68 C67 H67 118.9 . . ?
C66 C67 H67 118.9 . . ?
C69 C68 C67 120.4(5) . . ?
C69 C68 C72 122.1(5) . . ?
C67 C68 C72 117.4(5) . . ?
C68 C69 C70 118.6(5) . . ?
C68 C69 H69 120.7 . . ?
C70 C69 H69 120.7 . . ?
C69 C70 C71 120.4(5) . . ?
C69 C70 C73 120.6(5) . . ?
C71 C70 C73 119.0(5) . . ?
C66 C71 C70 122.4(5) . . ?
C66 C71 H71 118.8 . . ?
C70 C71 H71 118.8 . . ?
F20 C72 F21 106.1(4) . . ?
F20 C72 F19 105.7(5) . . ?
F21 C72 F19 105.2(4) . . ?
F20 C72 C68 112.8(4) . . ?
F21 C72 C68 113.7(5) . . ?
F19 C72 C68 112.7(4) . . ?
F23 C73 F24 104.6(5) . . ?
F23 C73 F22 107.1(5) . . ?
F24 C73 F22 104.6(5) . . ?
F23 C73 C70 112.6(5) . . ?
F24 C73 C70 114.0(4) . . ?
F22 C73 C70 113.3(5) . . ?
C75 C74 C79 115.8(4) . . ?
C75 C74 B1 120.7(4) . . ?
C79 C74 B1 123.1(4) . . ?
C76 C75 C74 122.3(4) . . ?
C76 C75 H75 118.8 . . ?
C74 C75 H75 118.8 . . ?
C77 C76 C75 121.0(5) . . ?
C77 C76 C80 120.9(4) . . ?
C75 C76 C80 118.0(4) . . ?
C76 C77 C78 117.8(4) . . ?
C76 C77 H77 121.1 . . ?
C78 C77 H77 121.1 . . ?
C79 C78 C77 120.6(4) . . ?
C79 C78 C81 120.5(4) . . ?
C77 C78 C81 118.9(4) . . ?
C78 C79 C74 122.4(4) . . ?
C78 C79 H79 118.8 . . ?
C74 C79 H79 118.8 . . ?
C74 B1 C58 103.3(4) . . ?
C74 B1 C50 111.8(4) . . ?
C58 B1 C50 113.9(4) . . ?
C74 B1 C66 113.9(4) . . ?
C58 B1 C66 112.2(4) . . ?
C50 B1 C66 102.2(4) . . ?

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
C1 Ir1 P1 C30 131.7(2) . . . . ?
C26 Ir1 P1 C30 -16.4(2) . . . . ?
C22 Ir1 P1 C30 -116.3(3) . . . . ?
C23 Ir1 P1 C30 -67.4(9) . . . . ?
C27 Ir1 P1 C30 -51.1(2) . . . . ?
C1 Ir1 P1 C36 -108.1(2) . . . . ?
C26 Ir1 P1 C36 103.8(2) . . . . ?
C22 Ir1 P1 C36 3.9(2) . . . . ?
C23 Ir1 P1 C36 52.8(9) . . . . ?
C27 Ir1 P1 C36 69.0(2) . . . . ?
C1 Ir1 P1 C42 5.5(2) . . . . ?
C26 Ir1 P1 C42 -142.6(2) . . . . ?
C22 Ir1 P1 C42 117.5(3) . . . . ?
C23 Ir1 P1 C42 166.4(9) . . . . ?
C27 Ir1 P1 C42 -177.4(2) . . . . ?
C2 N1 C1 N2 -0.1(5) . . . . ?
C4 N1 C1 N2 -167.2(4) . . . . ?
C2 N1 C1 Ir1 177.3(4) . . . . ?
C4 N1 C1 Ir1 10.2(7) . . . . ?
C3 N2 C1 N1 0.4(5) . . . . ?
C13 N2 C1 N1 175.2(4) . . . . ?
C3 N2 C1 Ir1 -177.4(3) . . . . ?
C13 N2 C1 Ir1 -2.6(6) . . . . ?
C26 Ir1 C1 N1 -139.6(4) . . . . ?
C22 Ir1 C1 N1 -28.8(5) . . . . ?
C23 Ir1 C1 N1 -65.4(5) . . . . ?
C27 Ir1 C1 N1 1(4) . . . . ?
P1 Ir1 C1 N1 111.7(4) . . . . ?
C26 Ir1 C1 N2 37.4(6) . . . . ?
C22 Ir1 C1 N2 148.2(4) . . . . ?
C23 Ir1 C1 N2 111.6(4) . . . . ?
C27 Ir1 C1 N2 178(26) . . . . ?
P1 Ir1 C1 N2 -71.3(4) . . . . ?
C1 N1 C2 C3 -0.2(6) . . . . ?
C4 N1 C2 C3 167.5(5) . . . . ?
N1 C2 C3 N2 0.4(6) . . . . ?
C1 N2 C3 C2 -0.5(6) . . . . ?
C13 N2 C3 C2 -175.6(4) . . . . ?
C1 N1 C4 C9 90.4(6) . . . . ?
C2 N1 C4 C9 -75.5(6) . . . . ?
C1 N1 C4 C5 -89.8(6) . . . . ?
C2 N1 C4 C5 104.2(5) . . . . ?
C9 C4 C5 C6 -7.2(7) . . . . ?
N1 C4 C5 C6 173.1(4) . . . . ?
C9 C4 C5 C10 171.9(4) . . . . ?
N1 C4 C5 C10 -7.8(7) . . . . ?
C4 C5 C6 C7 1.2(7) . . . . ?
C10 C5 C6 C7 -177.9(5) . . . . ?
C5 C6 C7 C8 4.3(8) . . . . ?
C5 C6 C7 C11 -178.9(5) . . . . ?
C6 C7 C8 C9 -4.0(8) . . . . ?
C11 C7 C8 C9 179.2(5) . . . . ?
C5 C4 C9 C8 7.4(7) . . . . ?
N1 C4 C9 C8 -172.9(4) . . . . ?
C5 C4 C9 C12 -172.4(5) . . . . ?
N1 C4 C9 C12 7.4(7) . . . . ?
C7 C8 C9 C4 -1.7(7) . . . . ?
C7 C8 C9 C12 178.1(5) . . . . ?
C1 N2 C13 C14 -65.6(6) . . . . ?
C3 N2 C13 C14 108.7(5) . . . . ?
C1 N2 C13 C18 119.7(5) . . . . ?
C3 N2 C13 C18 -66.1(6) . . . . ?
C18 C13 C14 C15 -8.0(7) . . . . ?
N2 C13 C14 C15 177.3(4) . . . . ?
C18 C13 C14 C19 165.5(5) . . . . ?
N2 C13 C14 C19 -9.2(7) . . . . ?
C13 C14 C15 C16 2.0(7) . . . . ?
C19 C14 C15 C16 -171.7(5) . . . . ?
C14 C15 C16 C17 3.3(7) . . . . ?
C14 C15 C16 C20 -178.6(5) . . . . ?
C15 C16 C17 C18 -3.1(7) . . . . ?
C20 C16 C17 C18 178.9(5) . . . . ?
C16 C17 C18 C13 -2.6(7) . . . . ?
C16 C17 C18 C21 172.5(4) . . . . ?
C14 C13 C18 C17 8.3(7) . . . . ?
N2 C13 C18 C17 -177.1(4) . . . . ?
C14 C13 C18 C21 -166.4(4) . . . . ?
N2 C13 C18 C21 8.1(7) . . . . ?
C1 Ir1 C22 C23 -79.7(3) . . . . ?
C26 Ir1 C22 C23 68.8(3) . . . . ?
C27 Ir1 C22 C23 101.8(3) . . . . ?
P1 Ir1 C22 C23 168.8(2) . . . . ?
C1 Ir1 C22 C29 156.9(4) . . . . ?
C26 Ir1 C22 C29 -54.6(4) . . . . ?
C23 Ir1 C22 C29 -123.4(5) . . . . ?
C27 Ir1 C22 C29 -21.6(4) . . . . ?
P1 Ir1 C22 C29 45.4(4) . . . . ?
C29 C22 C23 C24 0.0(8) . . . . ?
Ir1 C22 C23 C24 -105.8(5) . . . . ?
C29 C22 C23 Ir1 105.9(5) . . . . ?
C1 Ir1 C23 C22 103.5(3) . . . . ?
C26 Ir1 C23 C22 -109.4(3) . . . . ?
C27 Ir1 C23 C22 -73.7(3) . . . . ?
P1 Ir1 C23 C22 -57.5(10) . . . . ?
C1 Ir1 C23 C24 -140.9(4) . . . . ?
C26 Ir1 C23 C24 6.2(4) . . . . ?
C22 Ir1 C23 C24 115.6(5) . . . . ?
C27 Ir1 C23 C24 41.9(4) . . . . ?
P1 Ir1 C23 C24 58.0(11) . . . . ?
C22 C23 C24 C25 89.8(6) . . . . ?
Ir1 C23 C24 C25 10.0(6) . . . . ?
C23 C24 C25 C26 -28.8(7) . . . . ?
C24 C25 C26 C27 -51.9(7) . . . . ?
C24 C25 C26 Ir1 34.1(5) . . . . ?
C1 Ir1 C26 C27 176.7(3) . . . . ?
C22 Ir1 C26 C27 64.5(3) . . . . ?
C23 Ir1 C26 C27 99.4(3) . . . . ?
P1 Ir1 C26 C27 -73.5(3) . . . . ?
C1 Ir1 C26 C25 55.7(5) . . . . ?
C22 Ir1 C26 C25 -56.5(4) . . . . ?
C23 Ir1 C26 C25 -21.6(4) . . . . ?
C27 Ir1 C26 C25 -121.0(5) . . . . ?
P1 Ir1 C26 C25 165.5(3) . . . . ?
C25 C26 C27 C28 0.8(7) . . . . ?
Ir1 C26 C27 C28 -105.2(4) . . . . ?
C25 C26 C27 Ir1 106.0(5) . . . . ?
C1 Ir1 C27 C26 -143(3) . . . . ?
C22 Ir1 C27 C26 -113.2(3) . . . . ?
C23 Ir1 C27 C26 -76.8(3) . . . . ?
P1 Ir1 C27 C26 105.7(3) . . . . ?
C1 Ir1 C27 C28 -25(4) . . . . ?
C26 Ir1 C27 C28 118.2(5) . . . . ?
C22 Ir1 C27 C28 5.1(4) . . . . ?
C23 Ir1 C27 C28 41.4(4) . . . . ?
P1 Ir1 C27 C28 -136.1(4) . . . . ?
C26 C27 C28 C29 91.2(6) . . . . ?
Ir1 C27 C28 C29 11.9(6) . . . . ?
C23 C22 C29 C28 -49.7(7) . . . . ?
Ir1 C22 C29 C28 35.2(6) . . . . ?
C27 C28 C29 C22 -30.4(7) . . . . ?
C36 P1 C30 C35 172.0(4) . . . . ?
C42 P1 C30 C35 71.3(4) . . . . ?
Ir1 P1 C30 C35 -66.8(4) . . . . ?
C36 P1 C30 C31 -7.2(5) . . . . ?
C42 P1 C30 C31 -107.9(4) . . . . ?
Ir1 P1 C30 C31 114.0(4) . . . . ?
C35 C30 C31 C32 0.6(7) . . . . ?
P1 C30 C31 C32 179.7(4) . . . . ?
C30 C31 C32 C33 -1.9(7) . . . . ?
C31 C32 C33 C34 2.2(8) . . . . ?
C32 C33 C34 C35 -1.2(8) . . . . ?
C33 C34 C35 C30 -0.2(7) . . . . ?
C31 C30 C35 C34 0.5(7) . . . . ?
P1 C30 C35 C34 -178.7(4) . . . . ?
C30 P1 C36 C37 -55.2(4) . . . . ?
C42 P1 C36 C37 49.6(4) . . . . ?
Ir1 P1 C36 C37 -178.7(4) . . . . ?
C30 P1 C36 C41 133.9(4) . . . . ?
C42 P1 C36 C41 -121.3(4) . . . . ?
Ir1 P1 C36 C41 10.4(4) . . . . ?
C41 C36 C37 C38 0.6(7) . . . . ?
P1 C36 C37 C38 -170.4(4) . . . . ?
C36 C37 C38 C39 1.0(8) . . . . ?
C37 C38 C39 C40 -1.4(8) . . . . ?
C38 C39 C40 C41 0.2(8) . . . . ?
C39 C40 C41 C36 1.4(8) . . . . ?
C37 C36 C41 C40 -1.7(7) . . . . ?
P1 C36 C41 C40 169.5(4) . . . . ?
C30 P1 C42 C43 9.9(5) . . . . ?
C36 P1 C42 C43 -99.6(5) . . . . ?
Ir1 P1 C42 C43 140.6(4) . . . . ?
C30 P1 C42 C47 177.9(4) . . . . ?
C36 P1 C42 C47 68.4(4) . . . . ?
Ir1 P1 C42 C47 -51.4(4) . . . . ?
C47 C42 C43 C44 -0.1(8) . . . . ?
P1 C42 C43 C44 167.6(4) . . . . ?
C42 C43 C44 C45 -0.9(8) . . . . ?
C43 C44 C45 C46 1.1(8) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C45 C46 C47 C42 -0.7(7) . . . . ?
C43 C42 C47 C46 0.9(7) . . . . ?
P1 C42 C47 C46 -167.7(4) . . . . ?
C55 C50 C51 C52 -1.2(7) . . . . ?
B1 C50 C51 C52 170.6(4) . . . . ?
C50 C51 C52 C53 1.7(8) . . . . ?
C50 C51 C52 C56 -177.4(5) . . . . ?
C51 C52 C53 C54 -0.1(8) . . . . ?
C56 C52 C53 C54 178.9(5) . . . . ?
C52 C53 C54 C55 -1.8(7) . . . . ?
C52 C53 C54 C57 -177.9(5) . . . . ?
C53 C54 C55 C50 2.3(7) . . . . ?
C57 C54 C55 C50 178.4(4) . . . . ?
C51 C50 C55 C54 -0.7(7) . . . . ?
B1 C50 C55 C54 -172.3(4) . . . . ?
C53 C52 C56 F7A -87.0(12) . . . . ?
C51 C52 C56 F7A 92.1(11) . . . . ?
C53 C52 C56 F9 -18.8(8) . . . . ?
C51 C52 C56 F9 160.3(6) . . . . ?
C53 C52 C56 F8 111.8(6) . . . . ?
C51 C52 C56 F8 -69.1(7) . . . . ?
C53 C52 C56 F8A 146.6(10) . . . . ?
C51 C52 C56 F8A -34.4(11) . . . . ?
C53 C52 C56 F9A 34.6(10) . . . . ?
C51 C52 C56 F9A -146.3(10) . . . . ?
C53 C52 C56 F7 -132.9(5) . . . . ?
C51 C52 C56 F7 46.2(7) . . . . ?
C53 C54 C57 F11 84.6(6) . . . . ?
C55 C54 C57 F11 -91.5(6) . . . . ?
C53 C54 C57 F12 -151.0(5) . . . . ?
C55 C54 C57 F12 32.9(7) . . . . ?
C53 C54 C57 F10 -34.5(6) . . . . ?
C55 C54 C57 F10 149.4(5) . . . . ?
C63 C58 C59 C60 -2.6(7) . . . . ?
B1 C58 C59 C60 -177.8(4) . . . . ?
C58 C59 C60 C61 0.4(8) . . . . ?
C58 C59 C60 C64 179.6(4) . . . . ?
C59 C60 C61 C62 1.7(8) . . . . ?
C64 C60 C61 C62 -177.6(5) . . . . ?
C60 C61 C62 C63 -1.5(8) . . . . ?
C60 C61 C62 C65 -179.8(5) . . . . ?
C61 C62 C63 C58 -0.8(8) . . . . ?
C65 C62 C63 C58 177.6(5) . . . . ?
C59 C58 C63 C62 2.7(7) . . . . ?
B1 C58 C63 C62 178.0(5) . . . . ?
C61 C60 C64 F13 -152.8(5) . . . . ?
C59 C60 C64 F13 27.9(7) . . . . ?
C61 C60 C64 F15 82.2(7) . . . . ?
C59 C60 C64 F15 -97.0(6) . . . . ?
C61 C60 C64 F15A 30(2) . . . . ?
C59 C60 C64 F15A -149(2) . . . . ?
C61 C60 C64 F14A -92(2) . . . . ?
C59 C60 C64 F14A 89(2) . . . . ?
C61 C60 C64 F13A 150(2) . . . . ?
C59 C60 C64 F13A -29(2) . . . . ?
C61 C60 C64 F14 -34.3(6) . . . . ?
C59 C60 C64 F14 146.4(5) . . . . ?
C61 C62 C65 F18 110.3(8) . . . . ?
C63 C62 C65 F18 -68.1(9) . . . . ?
C61 C62 C65 F17A -89.8(10) . . . . ?
C63 C62 C65 F17A 91.8(10) . . . . ?
C61 C62 C65 F16 -25.6(10) . . . . ?
C63 C62 C65 F16 156.0(7) . . . . ?
C61 C62 C65 F18A 150.2(9) . . . . ?
C63 C62 C65 F18A -28.2(11) . . . . ?
C61 C62 C65 F17 -133.3(7) . . . . ?
C63 C62 C65 F17 48.3(8) . . . . ?
C61 C62 C65 F16A 30.7(9) . . . . ?
C63 C62 C65 F16A -147.7(8) . . . . ?
C71 C66 C67 C68 1.0(6) . . . . ?
B1 C66 C67 C68 173.8(4) . . . . ?
C66 C67 C68 C69 -1.2(7) . . . . ?
C66 C67 C68 C72 177.9(4) . . . . ?
C67 C68 C69 C70 0.4(7) . . . . ?
C72 C68 C69 C70 -178.6(4) . . . . ?
C68 C69 C70 C71 0.5(7) . . . . ?
C68 C69 C70 C73 -177.1(4) . . . . ?
C67 C66 C71 C70 -0.1(7) . . . . ?
B1 C66 C71 C70 -172.6(4) . . . . ?
C69 C70 C71 C66 -0.6(7) . . . . ?
C73 C70 C71 C66 177.0(4) . . . . ?
C69 C68 C72 F20 121.8(5) . . . . ?
C67 C68 C72 F20 -57.2(6) . . . . ?
C69 C68 C72 F21 1.0(7) . . . . ?
C67 C68 C72 F21 -178.1(4) . . . . ?
C69 C68 C72 F19 -118.6(5) . . . . ?
C67 C68 C72 F19 62.3(6) . . . . ?
C69 C70 C73 F23 107.6(6) . . . . ?
C71 C70 C73 F23 -70.1(6) . . . . ?
C69 C70 C73 F24 -133.5(5) . . . . ?
C71 C70 C73 F24 48.8(7) . . . . ?
C69 C70 C73 F22 -14.1(7) . . . . ?
C71 C70 C73 F22 168.3(5) . . . . ?
C79 C74 C75 C76 -1.1(7) . . . . ?
B1 C74 C75 C76 171.8(4) . . . . ?
C74 C75 C76 C77 1.9(7) . . . . ?
C74 C75 C76 C80 -177.7(4) . . . . ?
F2 C80 C76 C77 119.3(5) . . . . ?
F1 C80 C76 C77 -1.5(7) . . . . ?
F3 C80 C76 C77 -121.6(5) . . . . ?
F2 C80 C76 C75 -61.1(6) . . . . ?
F1 C80 C76 C75 178.0(4) . . . . ?
F3 C80 C76 C75 57.9(6) . . . . ?
C75 C76 C77 C78 -1.0(7) . . . . ?
C80 C76 C77 C78 178.5(4) . . . . ?
C76 C77 C78 C79 -0.5(7) . . . . ?
C76 C77 C78 C81 -179.7(4) . . . . ?
F6 C81 C78 C79 25.6(7) . . . . ?
F5 C81 C78 C79 -98.4(6) . . . . ?
F4 C81 C78 C79 144.7(5) . . . . ?
F6 C81 C78 C77 -155.1(5) . . . . ?
F5 C81 C78 C77 80.8(6) . . . . ?
F4 C81 C78 C77 -36.0(6) . . . . ?
C77 C78 C79 C74 1.3(7) . . . . ?
C81 C78 C79 C74 -179.5(4) . . . . ?
C75 C74 C79 C78 -0.5(6) . . . . ?
B1 C74 C79 C78 -173.2(4) . . . . ?
C75 C74 B1 C58 -80.5(5) . . . . ?
C79 C74 B1 C58 91.8(5) . . . . ?
C75 C74 B1 C50 42.4(6) . . . . ?
C79 C74 B1 C50 -145.3(4) . . . . ?
C75 C74 B1 C66 157.5(4) . . . . ?
C79 C74 B1 C66 -30.1(6) . . . . ?
C63 C58 B1 C74 -91.3(5) . . . . ?
C59 C58 B1 C74 83.6(5) . . . . ?
C63 C58 B1 C50 147.3(4) . . . . ?
C59 C58 B1 C50 -37.8(6) . . . . ?
C63 C58 B1 C66 31.8(6) . . . . ?
C59 C58 B1 C66 -153.3(4) . . . . ?
C55 C50 B1 C74 -141.3(4) . . . . ?
C51 C50 B1 C74 47.4(6) . . . . ?
C55 C50 B1 C58 -24.7(6) . . . . ?
C51 C50 B1 C58 164.1(4) . . . . ?
C55 C50 B1 C66 96.5(5) . . . . ?
C51 C50 B1 C66 -74.7(5) . . . . ?
C71 C66 B1 C74 -37.5(6) . . . . ?
C67 C66 B1 C74 150.3(4) . . . . ?
C71 C66 B1 C58 -154.5(4) . . . . ?
C67 C66 B1 C58 33.4(6) . . . . ?
C71 C66 B1 C50 83.1(5) . . . . ?
C67 C66 B1 C50 -89.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.907
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.955
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.141

_database_code_depnum_ccdc_archive 'CCDC 1001849'
#######################################################################
#
#                 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_exp_2706

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H37 B F24 N2'
_chemical_formula_weight         1168.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   20.4198(5)
_cell_length_b                   11.9065(2)
_cell_length_c                   23.6916(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.629(3)
_cell_angle_gamma                90.00
_cell_volume                     5236.07(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7754
_cell_measurement_theta_min      4.3271
_cell_measurement_theta_max      72.9936

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_min  0.63843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21350
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.41
_diffrn_reflns_theta_max         73.17
_reflns_number_total             10263
_reflns_number_gt                8411
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0803P)²+3.8076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10263
_refine_ls_number_parameters     794
_refine_ls_number_restraints     714
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1708
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.52100(16) 0.8005(3) 0.22671(18) 0.0610(8) Uani 0.753(3) 1 d PDU A 1
F2 F 0.59325(18) 0.8370(3) 0.31551(14) 0.0522(7) Uani 0.753(3) 1 d PDU A 1
F3 F 0.48366(17) 0.9203(3) 0.2739(2) 0.0782(10) Uani 0.753(3) 1 d PDU A 1
F4 F 0.4636(6) 1.2173(8) 0.0915(9) 0.074(2) Uani 0.660(17) 1 d PDU B 1
F5 F 0.4742(5) 1.0659(7) 0.0566(4) 0.0612(14) Uani 0.660(17) 1 d PDU B 1
F6 F 0.5546(3) 1.2101(9) 0.0703(3) 0.0747(17) Uani 0.660(17) 1 d PDU B 1
F7 F 0.6673(2) 1.7005(2) 0.26066(13) 0.0663(9) Uani 0.797(5) 1 d PDU C 1
F8 F 0.62387(18) 1.5793(4) 0.3047(2) 0.0858(12) Uani 0.797(5) 1 d PDU C 1
F9 F 0.7306(2) 1.6405(3) 0.35120(14) 0.0668(9) Uani 0.797(5) 1 d PDU C 1
F10 F 0.86227(11) 1.42256(19) 0.17988(10) 0.0725(6) Uani 1 1 d U . .
F11 F 0.79968(10) 1.57180(14) 0.14598(8) 0.0520(4) Uani 1 1 d U . .
F12 F 0.75724(12) 1.41299(16) 0.10578(8) 0.0655(5) Uani 1 1 d U . .
F13 F 0.62363(16) 1.3775(2) 0.43360(15) 0.0607(7) Uani 0.753(3) 1 d PDU A 1
F14 F 0.59864(19) 1.2103(3) 0.4533(2) 0.0876(13) Uani 0.753(3) 1 d PDU A 1
F15 F 0.6752(3) 1.3143(3) 0.52588(15) 0.0824(12) Uani 0.753(3) 1 d PDU A 1
F16 F 0.8893(2) 1.0421(4) 0.56335(17) 0.0609(9) Uani 0.602(2) 1 d PDU A 1
F17 F 0.9291(2) 1.2070(4) 0.57814(18) 0.0764(10) Uani 0.602(2) 1 d PDU A 1
F18 F 0.95046(18) 1.1012(4) 0.51446(18) 0.0540(9) Uani 0.602(2) 1 d PDU A 1
F19 F 0.82380(18) 0.7628(2) 0.30433(18) 0.0769(8) Uani 0.753(3) 1 d PDU A 1
F20 F 0.9267(2) 0.7620(4) 0.30206(19) 0.0726(10) Uani 0.753(3) 1 d PDU A 1
F21 F 0.8364(2) 0.7847(4) 0.21791(19) 0.0863(12) Uani 0.753(3) 1 d PDU A 1
F22 F 0.99162(10) 1.27544(15) 0.29876(12) 0.0721(6) Uani 1 1 d U . .
F23 F 1.05328(9) 1.16111(19) 0.36856(9) 0.0694(6) Uani 1 1 d U . .
F24 F 1.03031(10) 1.12330(18) 0.27527(10) 0.0681(6) Uani 1 1 d U . .
N1 N 0.81515(11) 0.62356(19) 0.53450(10) 0.0399(5) Uani 1 1 d . . .
N2 N 0.71762(11) 0.69669(19) 0.53247(10) 0.0394(5) Uani 1 1 d . . .
C1 C 0.78870(13) 0.6982(2) 0.56104(12) 0.0383(5) Uani 1 1 d . . .
H1 H 0.8164 0.7451 0.5951 0.046 Uiso 1 1 calc R . .
C2 C 0.69793(15) 0.6171(3) 0.48618(15) 0.0586(8) Uani 1 1 d . . .
H2 H 0.6501 0.5978 0.4585 0.070 Uiso 1 1 calc R . .
C3 C 0.75869(15) 0.5718(3) 0.48738(15) 0.0575(8) Uani 1 1 d . . .
H3 H 0.7620 0.5146 0.4607 0.069 Uiso 1 1 calc R . .
C4 C 0.89078(13) 0.5987(2) 0.55257(12) 0.0421(6) Uani 1 1 d . . .
C5 C 0.92143(16) 0.5134(3) 0.59582(13) 0.0506(7) Uani 1 1 d . . .
C6 C 0.99350(17) 0.4903(3) 0.61226(15) 0.0618(9) Uani 1 1 d . . .
H6 H 1.0163 0.4325 0.6415 0.074 Uiso 1 1 calc R . .
C7 C 1.03315(16) 0.5496(3) 0.58711(17) 0.0624(10) Uani 1 1 d . . .
C8 C 1.00046(16) 0.6336(3) 0.54455(16) 0.0589(8) Uani 1 1 d . . .
H8 H 1.0280 0.6739 0.5274 0.071 Uiso 1 1 calc R . .
C9 C 0.92790(14) 0.6609(3) 0.52604(14) 0.0484(7) Uani 1 1 d . . .
C10 C 0.8788(2) 0.4494(3) 0.62444(16) 0.0657(9) Uani 1 1 d . . .
H10A H 0.8339 0.4219 0.5915 0.098 Uiso 1 1 calc R . .
H10B H 0.8677 0.4992 0.6522 0.098 Uiso 1 1 calc R . .
H10C H 0.9073 0.3855 0.6482 0.098 Uiso 1 1 calc R . .
C11 C 1.11220(17) 0.5234(4) 0.6064(2) 0.0892(15) Uani 1 1 d . . .
H11A H 1.1292 0.5614 0.5784 0.134 Uiso 1 1 calc R . .
H11B H 1.1185 0.4421 0.6044 0.134 Uiso 1 1 calc R . .
H11C H 1.1400 0.5496 0.6490 0.134 Uiso 1 1 calc R . .
C12 C 0.89266(18) 0.7539(3) 0.48052(17) 0.0606(8) Uani 1 1 d . . .
H12A H 0.8826 0.8172 0.5021 0.091 Uiso 1 1 calc R . .
H12B H 0.8475 0.7266 0.4479 0.091 Uiso 1 1 calc R . .
H12C H 0.9250 0.7786 0.4619 0.091 Uiso 1 1 calc R . .
C13 C 0.66990(13) 0.7653(2) 0.54943(12) 0.0402(6) Uani 1 1 d . . .
C14 C 0.65327(15) 0.8725(3) 0.52458(13) 0.0470(6) Uani 1 1 d . . .
C15 C 0.60995(16) 0.9372(3) 0.54422(15) 0.0582(8) Uani 1 1 d . . .
H15 H 0.5980 1.0115 0.5287 0.070 Uiso 1 1 calc R . .
C16 C 0.58360(15) 0.8969(3) 0.58568(15) 0.0615(9) Uani 1 1 d . . .
C17 C 0.60011(15) 0.7885(3) 0.60724(15) 0.0594(9) Uani 1 1 d . . .
H17 H 0.5810 0.7597 0.6347 0.071 Uiso 1 1 calc R . .
C18 C 0.64375(14) 0.7200(3) 0.59009(13) 0.0482(7) Uani 1 1 d . . .
C19 C 0.6808(2) 0.9170(3) 0.47933(16) 0.0627(8) Uani 1 1 d . . .
H19A H 0.6700 0.8632 0.4453 0.094 Uiso 1 1 calc R . .
H19B H 0.7330 0.9281 0.5005 0.094 Uiso 1 1 calc R . .
H19C H 0.6573 0.9889 0.4626 0.094 Uiso 1 1 calc R . .
C20 C 0.54051(19) 0.9727(4) 0.6087(2) 0.0876(14) Uani 1 1 d . . .
H20A H 0.5734 1.0182 0.6434 0.131 Uiso 1 1 calc R . .
H20B H 0.5102 0.9269 0.6227 0.131 Uiso 1 1 calc R . .
H20C H 0.5099 1.0222 0.5749 0.131 Uiso 1 1 calc R . .
C21 C 0.6621(2) 0.6018(3) 0.61486(18) 0.0677(9) Uani 1 1 d . . .
H21A H 0.7143 0.5904 0.6310 0.101 Uiso 1 1 calc R . .
H21B H 0.6375 0.5480 0.5813 0.101 Uiso 1 1 calc R . .
H21C H 0.6464 0.5902 0.6483 0.101 Uiso 1 1 calc R . .
C22 C 0.66550(12) 1.1231(2) 0.25647(11) 0.0331(5) Uani 1 1 d . . .
C23 C 0.63721(13) 1.0339(2) 0.27830(12) 0.0353(5) Uani 1 1 d . . .
H23 H 0.6633 1.0078 0.3196 0.042 Uiso 1 1 calc R . .
C24 C 0.57205(13) 0.9827(2) 0.24112(12) 0.0388(5) Uani 1 1 d . A .
C25 C 0.53230(13) 1.0182(2) 0.18091(12) 0.0403(6) Uani 1 1 d . . .
H25 H 0.4877 0.9837 0.1557 0.048 Uiso 1 1 calc R . .
C26 C 0.55915(13) 1.1053(2) 0.15824(12) 0.0393(6) Uani 1 1 d . B .
C27 C 0.62438(12) 1.1567(2) 0.19552(11) 0.0351(5) Uani 1 1 d . . .
H27 H 0.6413 1.2167 0.1787 0.042 Uiso 1 1 calc R . .
C28 C 0.54229(14) 0.8895(2) 0.26645(14) 0.0480(6) Uani 1 1 d DU . .
C29 C 0.51665(14) 1.1482(3) 0.09379(13) 0.0525(7) Uani 1 1 d DU . .
C30 C 0.74043(11) 1.3128(2) 0.27365(10) 0.0306(5) Uani 1 1 d . . .
C31 C 0.71215(12) 1.4044(2) 0.29330(11) 0.0335(5) Uani 1 1 d . . .
H31 H 0.6941 1.3923 0.3238 0.040 Uiso 1 1 calc R . .
C32 C 0.70945(12) 1.5123(2) 0.26995(11) 0.0350(5) Uani 1 1 d . C .
C33 C 0.73612(12) 1.5354(2) 0.22613(11) 0.0348(5) Uani 1 1 d . . .
H33 H 0.7352 1.6094 0.2108 0.042 Uiso 1 1 calc R . .
C34 C 0.76407(12) 1.4466(2) 0.20564(11) 0.0330(5) Uani 1 1 d . . .
C35 C 0.76473(12) 1.3382(2) 0.22773(10) 0.0314(5) Uani 1 1 d . . .
H35 H 0.7823 1.2788 0.2111 0.038 Uiso 1 1 calc R . .
C36 C 0.68058(15) 1.6064(2) 0.29522(13) 0.0453(6) Uani 1 1 d DU . .
C37 C 0.79566(15) 1.4643(2) 0.15988(13) 0.0434(6) Uani 1 1 d . . .
C38 C 0.75430(12) 1.1878(2) 0.37233(11) 0.0326(5) Uani 1 1 d . . .
C39 C 0.69977(13) 1.2246(2) 0.38910(12) 0.0357(5) Uani 1 1 d . . .
H39 H 0.6534 1.2399 0.3574 0.043 Uiso 1 1 calc R . .
C40 C 0.71136(14) 1.2393(2) 0.45080(12) 0.0389(5) Uani 1 1 d . A .
C41 C 0.77679(15) 1.2126(2) 0.49854(12) 0.0403(6) Uani 1 1 d . . .
H41 H 0.7847 1.2228 0.5407 0.048 Uiso 1 1 calc R . .
C42 C 0.83059(14) 1.1704(2) 0.48325(12) 0.0395(6) Uani 1 1 d . A .
C43 C 0.81971(13) 1.1597(2) 0.42154(11) 0.0363(5) Uani 1 1 d . . .
H43 H 0.8580 1.1324 0.4125 0.044 Uiso 1 1 calc R . .
C44 C 0.65144(16) 1.2834(2) 0.46547(13) 0.0496(7) Uani 1 1 d DU . .
C45 C 0.90023(16) 1.1338(3) 0.53412(13) 0.0532(7) Uani 1 1 d DU . .
C46 C 0.81027(12) 1.1138(2) 0.29540(10) 0.0306(5) Uani 1 1 d . . .
C47 C 0.80785(13) 0.9979(2) 0.28570(11) 0.0350(5) Uani 1 1 d . . .
H47 H 0.7645 0.9586 0.2780 0.042 Uiso 1 1 calc R . .
C48 C 0.86722(14) 0.9382(2) 0.28689(13) 0.0395(6) Uani 1 1 d . A .
C49 C 0.93052(13) 0.9915(2) 0.29528(12) 0.0372(5) Uani 1 1 d . . .
H49 H 0.9703 0.9507 0.2949 0.045 Uiso 1 1 calc R . .
C50 C 0.93404(12) 1.1068(2) 0.30422(11) 0.0330(5) Uani 1 1 d . . .
C51 C 0.87612(12) 1.1655(2) 0.30573(10) 0.0313(5) Uani 1 1 d . . .
H51 H 0.8812 1.2438 0.3141 0.038 Uiso 1 1 calc R . .
C52 C 0.86148(17) 0.8137(3) 0.27619(17) 0.0592(8) Uani 1 1 d DU . .
C53 C 1.00142(13) 1.1669(2) 0.31117(13) 0.0408(6) Uani 1 1 d . . .
B1 B 0.74275(14) 1.1835(2) 0.29928(12) 0.0306(5) Uani 1 1 d . . .
F13A F 0.6004(5) 1.3392(8) 0.4207(5) 0.0607(7) Uani 0.247(3) 1 d PDU A 2
F14A F 0.6220(7) 1.2042(11) 0.4853(7) 0.0876(13) Uani 0.247(3) 1 d PDU A 2
F15A F 0.6716(11) 1.3514(12) 0.5133(6) 0.0824(12) Uani 0.247(3) 1 d PDU A 2
F16A F 0.9375(7) 1.0594(10) 0.5157(7) 0.0540(9) Uani 0.198(2) 1 d PDU A 2
F17A F 0.9024(6) 1.1036(13) 0.5874(4) 0.0764(10) Uani 0.198(2) 1 d PDU A 2
F18A F 0.9456(5) 1.2287(8) 0.5538(5) 0.0609(9) Uani 0.198(2) 1 d PDU A 2
F19A F 0.7907(4) 0.7797(7) 0.2561(5) 0.0769(8) Uani 0.247(3) 1 d PDU A 2
F21A F 0.8612(9) 0.7995(15) 0.2177(5) 0.0863(12) Uani 0.247(3) 1 d PDU A 2
F20A F 0.9135(7) 0.7567(14) 0.3167(6) 0.0726(10) Uani 0.247(3) 1 d PDU A 2
F4A F 0.4750(13) 1.2352(17) 0.0914(19) 0.074(2) Uani 0.340(17) 1 d PDU B 2
F5A F 0.4895(9) 1.0694(16) 0.0512(8) 0.0612(14) Uani 0.340(17) 1 d PDU B 2
F6A F 0.5608(6) 1.1610(14) 0.0660(6) 0.0747(17) Uani 0.340(17) 1 d PDU B 2
F1A F 0.4976(5) 0.8235(10) 0.2249(6) 0.0610(8) Uani 0.247(3) 1 d PDU A 2
F2A F 0.5814(7) 0.8641(10) 0.3239(4) 0.0522(7) Uani 0.247(3) 1 d PDU A 2
F3A F 0.5123(6) 0.9345(11) 0.3026(6) 0.0782(10) Uani 0.247(3) 1 d PDU A 2
F7A F 0.6268(7) 1.6572(10) 0.2502(5) 0.0663(9) Uani 0.203(5) 1 d PDU C 2
F8A F 0.6464(9) 1.5647(17) 0.3286(9) 0.0858(12) Uani 0.203(5) 1 d PDU C 2
F9A F 0.7281(9) 1.6706(12) 0.3353(7) 0.0668(9) Uani 0.203(5) 1 d PDU C 2
F16B F 0.9540(6) 1.1584(10) 0.5246(5) 0.057(3) Uiso 0.20 1 d P A 3
F17B F 0.9081(6) 1.1819(11) 0.5917(5) 0.057 Uiso 0.20 1 d P A 3
F18B F 0.8942(7) 1.0223(11) 0.5465(6) 0.057 Uiso 0.20 1 d P A 3


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
F1 C28 1.363(4) . ?
F2 C28 1.348(4) . ?
F3 C28 1.332(4) . ?
F4 C29 1.342(7) . ?
F5 C29 1.361(6) . ?
F6 C29 1.346(5) . ?
F7 C36 1.347(4) . ?
F8 C36 1.309(4) . ?
F9 C36 1.356(4) . ?
F10 C37 1.336(3) . ?
F11 C37 1.333(3) . ?
F12 C37 1.339(3) . ?
F13 C44 1.338(4) . ?
F14 C44 1.321(4) . ?
F15 C44 1.357(5) . ?
F16 C45 1.361(5) . ?
F17 C45 1.296(4) . ?
F18 C45 1.348(4) . ?
F19 C52 1.353(4) . ?
F20 C52 1.359(5) . ?
F21 C52 1.303(5) . ?
F22 C53 1.322(3) . ?
F23 C53 1.332(3) . ?
F24 C53 1.326(3) . ?
N1 C1 1.326(3) . ?
N1 C3 1.372(3) . ?
N1 C4 1.451(3) . ?
N2 C1 1.322(3) . ?
N2 C2 1.376(4) . ?
N2 C13 1.451(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.343(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.384(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.384(4) . ?
C5 C10 1.513(5) . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(5) . ?
C7 C11 1.516(4) . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.504(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.388(4) . ?
C13 C18 1.390(4) . ?
C14 C15 1.391(4) . ?
C14 C19 1.499(5) . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(5) . ?
C16 C20 1.512(5) . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 C21 1.510(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.393(3) . ?
C22 C23 1.406(3) . ?
C22 B1 1.644(3) . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(4) . ?
C24 C28 1.505(4) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 C29 1.497(4) . ?
C27 H27 0.9500 . ?
C28 F1A 1.293(9) . ?
C28 F2A 1.295(9) . ?
C28 F3A 1.355(9) . ?
C29 F5A 1.320(10) . ?
C29 F4A 1.326(10) . ?
C29 F6A 1.328(9) . ?
C30 C31 1.401(3) . ?
C30 C35 1.404(3) . ?
C30 B1 1.649(3) . ?
C31 C32 1.390(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(4) . ?
C32 C36 1.502(3) . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 C37 1.490(4) . ?
C35 H35 0.9500 . ?
C36 F9A 1.288(10) . ?
C36 F7A 1.317(8) . ?
C36 F8A 1.349(10) . ?
C38 C43 1.399(3) . ?
C38 C39 1.399(3) . ?
C38 B1 1.647(3) . ?
C39 C40 1.391(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(4) . ?
C40 C44 1.500(4) . ?
C41 C42 1.387(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(3) . ?
C42 C45 1.495(4) . ?
C43 H43 0.9500 . ?
C44 F14A 1.307(9) . ?
C44 F15A 1.310(10) . ?
C44 F13A 1.316(8) . ?
C45 F16B 1.244(11) . ?
C45 F17A 1.295(8) . ?
C45 F16A 1.354(9) . ?
C45 F18B 1.377(14) . ?
C45 F18A 1.412(9) . ?
C45 F17B 1.424(12) . ?
C46 C47 1.396(3) . ?
C46 C51 1.405(3) . ?
C46 B1 1.644(3) . ?
C47 C48 1.396(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(4) . ?
C48 C52 1.500(4) . ?
C49 C50 1.386(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(3) . ?
C50 C53 1.498(3) . ?
C51 H51 0.9500 . ?
C52 F20A 1.289(10) . ?
C52 F19A 1.380(8) . ?
C52 F21A 1.392(10) . ?
F5A F6A 1.73(2) . ?
F2A F3A 1.535(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C3 108.5(2) . . ?
C1 N1 C4 126.2(2) . . ?
C3 N1 C4 125.3(2) . . ?
C1 N2 C2 108.1(2) . . ?
C1 N2 C13 124.9(2) . . ?
C2 N2 C13 127.0(2) . . ?
N2 C1 N1 109.0(2) . . ?
N2 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
C3 C2 N2 107.4(2) . . ?
C3 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C2 C3 N1 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C9 C4 C5 124.2(3) . . ?
C9 C4 N1 118.3(2) . . ?
C5 C4 N1 117.6(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C10 121.1(3) . . ?
C4 C5 C10 122.1(3) . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 C11 120.0(4) . . ?
C6 C7 C11 120.4(4) . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 116.3(3) . . ?
C4 C9 C12 122.1(3) . . ?
C8 C9 C12 121.6(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 123.7(3) . . ?
C14 C13 N2 118.3(2) . . ?
C18 C13 N2 118.0(3) . . ?
C13 C14 C15 116.4(3) . . ?
C13 C14 C19 122.0(3) . . ?
C15 C14 C19 121.6(3) . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 C20 121.0(4) . . ?
C15 C16 C20 120.3(4) . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 117.0(3) . . ?
C17 C18 C21 121.3(3) . . ?
C13 C18 C21 121.7(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 115.8(2) . . ?
C27 C22 B1 121.5(2) . . ?
C23 C22 B1 122.6(2) . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 C28 118.5(2) . . ?
C23 C24 C28 120.6(2) . . ?
C24 C25 C26 118.3(2) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C27 120.8(2) . . ?
C25 C26 C29 119.8(2) . . ?
C27 C26 C29 119.4(2) . . ?
C22 C27 C26 122.3(2) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
F1A C28 F2A 126.1(9) . . ?
F1A C28 F3 83.1(6) . . ?
F2A C28 F3 96.9(6) . . ?
F1A C28 F2 114.9(7) . . ?
F2A C28 F2 21.4(5) . . ?
F3 C28 F2 115.3(3) . . ?
F1A C28 F3A 111.1(8) . . ?
F2A C28 F3A 70.7(8) . . ?
F3 C28 F3A 30.6(5) . . ?
F2 C28 F3A 91.6(6) . . ?
F1A C28 F1 23.2(5) . . ?
F2A C28 F1 115.1(6) . . ?
F3 C28 F1 105.1(3) . . ?
F2 C28 F1 98.3(3) . . ?
F3A C28 F1 130.3(6) . . ?
F1A C28 C24 114.8(7) . . ?
F2A C28 C24 114.7(7) . . ?
F3 C28 C24 112.6(3) . . ?
F2 C28 C24 113.0(3) . . ?
F3A C28 C24 109.0(6) . . ?
F1 C28 C24 111.3(3) . . ?
F5A C29 F4A 117.7(18) . . ?
F5A C29 F6A 81.8(11) . . ?
F4A C29 F6A 116.4(17) . . ?
F5A C29 F4 109.2(11) . . ?
F4A C29 F4 13.6(18) . . ?
F6A C29 F4 127.8(10) . . ?
F5A C29 F6 101.8(10) . . ?
F4A C29 F6 91.4(15) . . ?
F6A C29 F6 26.6(5) . . ?
F4 C29 F6 104.0(7) . . ?
F5A C29 F5 16.5(8) . . ?
F4A C29 F5 108.1(15) . . ?
F6A C29 F5 98.2(9) . . ?
F4 C29 F5 97.4(8) . . ?
F6 C29 F5 116.6(7) . . ?
F5A C29 C26 114.7(11) . . ?
F4A C29 C26 113.5(18) . . ?
F6A C29 C26 108.7(6) . . ?
F4 C29 C26 111.5(9) . . ?
F6 C29 C26 114.8(3) . . ?
F5 C29 C26 110.8(5) . . ?
C31 C30 C35 114.7(2) . . ?
C31 C30 B1 123.9(2) . . ?
C35 C30 B1 121.4(2) . . ?
C32 C31 C30 122.7(2) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 C36 119.5(2) . . ?
C31 C32 C36 119.2(2) . . ?
C34 C33 C32 117.3(2) . . ?
C34 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
C33 C34 C35 121.2(2) . . ?
C33 C34 C37 121.0(2) . . ?
C35 C34 C37 117.8(2) . . ?
C34 C35 C30 122.7(2) . . ?
C34 C35 H35 118.7 . . ?
C30 C35 H35 118.7 . . ?
F9A C36 F8 117.9(10) . . ?
F9A C36 F7A 116.3(9) . . ?
F8 C36 F7A 75.7(6) . . ?
F9A C36 F7 81.6(7) . . ?
F8 C36 F7 110.0(3) . . ?
F7A C36 F7 40.3(6) . . ?
F9A C36 F8A 101.5(13) . . ?
F8 C36 F8A 25.5(8) . . ?
F7A C36 F8A 100.6(9) . . ?
F7 C36 F8A 129.9(9) . . ?
F9A C36 F9 21.9(7) . . ?
F8 C36 F9 105.4(3) . . ?
F7A C36 F9 133.5(6) . . ?
F7 C36 F9 103.0(3) . . ?
F8A C36 F9 84.2(10) . . ?
F9A C36 C32 115.9(10) . . ?
F8 C36 C32 114.0(3) . . ?
F7A C36 C32 110.7(5) . . ?
F7 C36 C32 113.0(2) . . ?
F8A C36 C32 110.1(9) . . ?
F9 C36 C32 110.7(3) . . ?
F11 C37 F10 106.7(2) . . ?
F11 C37 F12 105.9(2) . . ?
F10 C37 F12 105.9(2) . . ?
F11 C37 C34 113.9(2) . . ?
F10 C37 C34 112.0(2) . . ?
F12 C37 C34 111.9(2) . . ?
C43 C38 C39 115.8(2) . . ?
C43 C38 B1 122.5(2) . . ?
C39 C38 B1 121.7(2) . . ?
C40 C39 C38 122.1(2) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C41 C40 C39 121.0(2) . . ?
C41 C40 C44 119.7(2) . . ?
C39 C40 C44 119.3(2) . . ?
C40 C41 C42 118.1(2) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
C41 C42 C43 120.7(2) . . ?
C41 C42 C45 119.1(2) . . ?
C43 C42 C45 120.2(2) . . ?
C42 C43 C38 122.2(2) . . ?
C42 C43 H43 118.9 . . ?
C38 C43 H43 118.9 . . ?
F14A C44 F15A 99.2(11) . . ?
F14A C44 F13A 109.0(8) . . ?
F15A C44 F13A 104.1(9) . . ?
F14A C44 F14 31.5(7) . . ?
F15A C44 F14 122.0(10) . . ?
F13A C44 F14 81.8(5) . . ?
F14A C44 F13 131.1(7) . . ?
F15A C44 F13 83.0(7) . . ?
F13A C44 F13 27.8(4) . . ?
F14 C44 F13 108.2(3) . . ?
F14A C44 F15 80.3(7) . . ?
F15A C44 F15 22.4(7) . . ?
F13A C44 F15 121.9(6) . . ?
F14 C44 F15 108.0(4) . . ?
F13 C44 F15 104.5(3) . . ?
F14A C44 C40 111.9(7) . . ?
F15A C44 C40 115.0(10) . . ?
F13A C44 C40 116.0(6) . . ?
F14 C44 C40 112.9(3) . . ?
F13 C44 C40 111.0(2) . . ?
F15 C44 C40 111.8(3) . . ?
F16B C45 F17A 124.6(8) . . ?
F16B C45 F17 81.3(6) . . ?
F17A C45 F17 65.4(7) . . ?
F16B C45 F18 31.7(5) . . ?
F17A C45 F18 122.3(6) . . ?
F17 C45 F18 108.4(4) . . ?
F16B C45 F16A 55.8(7) . . ?
F17A C45 F16A 109.7(9) . . ?
F17 C45 F16A 124.8(7) . . ?
F18 C45 F16A 24.4(5) . . ?
F16B C45 F16 128.7(6) . . ?
F17A C45 F16 39.4(6) . . ?
F17 C45 F16 104.2(3) . . ?
F18 C45 F16 104.7(3) . . ?
F16A C45 F16 82.6(6) . . ?
F16B C45 F18B 115.4(8) . . ?
F17A C45 F18B 59.6(8) . . ?
F17 C45 F18B 121.8(6) . . ?
F18 C45 F18B 86.8(6) . . ?
F16A C45 F18B 63.2(8) . . ?
F16 C45 F18B 21.4(5) . . ?
F16B C45 F18A 50.5(6) . . ?
F17A C45 F18A 98.6(7) . . ?
F17 C45 F18A 35.1(4) . . ?
F18 C45 F18A 81.7(5) . . ?
F16A C45 F18A 104.5(7) . . ?
F16 C45 F18A 134.3(5) . . ?
F18B C45 F18A 143.7(7) . . ?
F16B C45 F17B 108.9(7) . . ?
F17A C45 F17B 40.1(7) . . ?
F17 C45 F17B 29.3(5) . . ?
F18 C45 F17B 130.3(5) . . ?
F16A C45 F17B 135.8(8) . . ?
F16 C45 F17B 79.2(5) . . ?
F18B C45 F17B 99.7(7) . . ?
F18A C45 F17B 64.3(6) . . ?
F16B C45 C42 113.6(5) . . ?
F17A C45 C42 120.0(6) . . ?
F17 C45 C42 114.4(3) . . ?
F18 C45 C42 114.2(3) . . ?
F16A C45 C42 113.9(6) . . ?
F16 C45 C42 109.9(3) . . ?
F18B C45 C42 108.3(6) . . ?
F18A C45 C42 107.9(4) . . ?
F17B C45 C42 110.2(5) . . ?
C47 C46 C51 115.3(2) . . ?
C47 C46 B1 122.3(2) . . ?
C51 C46 B1 122.2(2) . . ?
C48 C47 C46 122.0(2) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C49 C48 C47 121.5(2) . . ?
C49 C48 C52 118.8(2) . . ?
C47 C48 C52 119.6(2) . . ?
C48 C49 C50 117.6(2) . . ?
C48 C49 H49 121.2 . . ?
C50 C49 H49 121.2 . . ?
C49 C50 C51 120.8(2) . . ?
C49 C50 C53 118.5(2) . . ?
C51 C50 C53 120.7(2) . . ?
C50 C51 C46 122.6(2) . . ?
C50 C51 H51 118.7 . . ?
C46 C51 H51 118.7 . . ?
F20A C52 F21 119.2(8) . . ?
F20A C52 F19 81.9(7) . . ?
F21 C52 F19 110.5(3) . . ?
F20A C52 F20 22.5(6) . . ?
F21 C52 F20 103.7(4) . . ?
F19 C52 F20 103.1(3) . . ?
F20A C52 F19A 121.5(9) . . ?
F21 C52 F19A 70.3(5) . . ?
F19 C52 F19A 46.4(4) . . ?
F20 C52 F19A 135.3(5) . . ?
F20A C52 F21A 109.7(10) . . ?
F21 C52 F21A 22.7(7) . . ?
F19 C52 F21A 131.9(7) . . ?
F20 C52 F21A 89.5(8) . . ?
F19A C52 F21A 92.9(8) . . ?
F20A C52 C48 114.4(9) . . ?
F21 C52 C48 114.1(4) . . ?
F19 C52 C48 112.3(3) . . ?
F20 C52 C48 112.3(3) . . ?
F19A C52 C48 110.2(4) . . ?
F21A C52 C48 104.8(8) . . ?
F22 C53 F24 107.9(2) . . ?
F22 C53 F23 105.1(2) . . ?
F24 C53 F23 104.9(2) . . ?
F22 C53 C50 113.3(2) . . ?
F24 C53 C50 112.1(2) . . ?
F23 C53 C50 113.0(2) . . ?
C22 B1 C46 110.86(19) . . ?
C22 B1 C38 110.02(19) . . ?
C46 B1 C38 108.55(18) . . ?
C22 B1 C30 107.98(19) . . ?
C46 B1 C30 110.29(19) . . ?
C38 B1 C30 109.12(19) . . ?
C29 F5A F6A 49.3(7) . . ?
C29 F6A F5A 48.9(6) . . ?
C28 F2A F3A 56.5(6) . . ?
C28 F3A F2A 52.8(5) . . ?

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
C2 N2 C1 N1 0.6(3) . . . . ?
C13 N2 C1 N1 178.6(2) . . . . ?
C3 N1 C1 N2 -0.5(3) . . . . ?
C4 N1 C1 N2 -179.4(3) . . . . ?
C1 N2 C2 C3 -0.5(4) . . . . ?
C13 N2 C2 C3 -178.5(3) . . . . ?
N2 C2 C3 N1 0.2(4) . . . . ?
C1 N1 C3 C2 0.2(4) . . . . ?
C4 N1 C3 C2 179.1(3) . . . . ?
C1 N1 C4 C9 -88.8(3) . . . . ?
C3 N1 C4 C9 92.4(4) . . . . ?
C1 N1 C4 C5 91.1(3) . . . . ?
C3 N1 C4 C5 -87.7(4) . . . . ?
C9 C4 C5 C6 -0.4(4) . . . . ?
N1 C4 C5 C6 179.7(2) . . . . ?
C9 C4 C5 C10 178.7(3) . . . . ?
N1 C4 C5 C10 -1.2(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C10 C5 C6 C7 -178.9(3) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C5 C6 C7 C11 179.4(3) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C11 C7 C8 C9 -179.4(3) . . . . ?
C5 C4 C9 C8 0.5(4) . . . . ?
N1 C4 C9 C8 -179.6(2) . . . . ?
C5 C4 C9 C12 -178.7(3) . . . . ?
N1 C4 C9 C12 1.2(4) . . . . ?
C7 C8 C9 C4 -0.3(4) . . . . ?
C7 C8 C9 C12 178.8(3) . . . . ?
C1 N2 C13 C14 86.5(3) . . . . ?
C2 N2 C13 C14 -95.8(4) . . . . ?
C1 N2 C13 C18 -93.1(3) . . . . ?
C2 N2 C13 C18 84.6(4) . . . . ?
C18 C13 C14 C15 2.3(4) . . . . ?
N2 C13 C14 C15 -177.2(2) . . . . ?
C18 C13 C14 C19 -178.1(3) . . . . ?
N2 C13 C14 C19 2.4(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C19 C14 C15 C16 179.5(3) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C14 C15 C16 C20 176.2(3) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
C20 C16 C17 C18 -175.5(3) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
C16 C17 C18 C21 179.2(3) . . . . ?
C14 C13 C18 C17 -1.6(4) . . . . ?
N2 C13 C18 C17 177.9(2) . . . . ?
C14 C13 C18 C21 178.7(3) . . . . ?
N2 C13 C18 C21 -1.8(4) . . . . ?
C27 C22 C23 C24 -0.1(4) . . . . ?
B1 C22 C23 C24 -179.2(2) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C22 C23 C24 C28 -178.3(2) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C28 C24 C25 C26 178.7(2) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C24 C25 C26 C29 -178.3(2) . . . . ?
C23 C22 C27 C26 0.0(4) . . . . ?
B1 C22 C27 C26 179.1(2) . . . . ?
C25 C26 C27 C22 0.4(4) . . . . ?
C29 C26 C27 C22 178.1(2) . . . . ?
C25 C24 C28 F1A 24.8(6) . . . . ?
C23 C24 C28 F1A -157.0(6) . . . . ?
C25 C24 C28 F2A -177.4(5) . . . . ?
C23 C24 C28 F2A 0.7(6) . . . . ?
C25 C24 C28 F3 -68.0(4) . . . . ?
C23 C24 C28 F3 110.2(3) . . . . ?
C25 C24 C28 F2 159.3(3) . . . . ?
C23 C24 C28 F2 -22.6(4) . . . . ?
C25 C24 C28 F3A -100.5(6) . . . . ?
C23 C24 C28 F3A 77.7(6) . . . . ?
C25 C24 C28 F1 49.7(3) . . . . ?
C23 C24 C28 F1 -132.1(3) . . . . ?
C25 C26 C29 F5A -45.5(8) . . . . ?
C27 C26 C29 F5A 136.8(8) . . . . ?
C25 C26 C29 F4A 93.9(14) . . . . ?
C27 C26 C29 F4A -83.9(14) . . . . ?
C25 C26 C29 F6A -134.9(8) . . . . ?
C27 C26 C29 F6A 47.4(8) . . . . ?
C25 C26 C29 F4 79.3(7) . . . . ?
C27 C26 C29 F4 -98.4(7) . . . . ?
C25 C26 C29 F6 -162.9(6) . . . . ?
C27 C26 C29 F6 19.4(7) . . . . ?
C25 C26 C29 F5 -28.1(5) . . . . ?
C27 C26 C29 F5 154.2(5) . . . . ?
C35 C30 C31 C32 -1.0(3) . . . . ?
B1 C30 C31 C32 -178.6(2) . . . . ?
C30 C31 C32 C33 -1.1(4) . . . . ?
C30 C31 C32 C36 -177.9(2) . . . . ?
C31 C32 C33 C34 1.3(3) . . . . ?
C36 C32 C33 C34 178.1(2) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C32 C33 C34 C37 -178.3(2) . . . . ?
C33 C34 C35 C30 -2.9(4) . . . . ?
C37 C34 C35 C30 176.1(2) . . . . ?
C31 C30 C35 C34 3.0(3) . . . . ?
B1 C30 C35 C34 -179.4(2) . . . . ?
C33 C32 C36 F9A -75.9(9) . . . . ?
C31 C32 C36 F9A 100.9(9) . . . . ?
C33 C32 C36 F8 142.3(3) . . . . ?
C31 C32 C36 F8 -40.8(4) . . . . ?
C33 C32 C36 F7A 59.3(8) . . . . ?
C31 C32 C36 F7A -123.9(7) . . . . ?
C33 C32 C36 F7 15.8(4) . . . . ?
C31 C32 C36 F7 -167.4(3) . . . . ?
C33 C32 C36 F8A 169.6(10) . . . . ?
C31 C32 C36 F8A -13.6(10) . . . . ?
C33 C32 C36 F9 -99.1(3) . . . . ?
C31 C32 C36 F9 77.7(3) . . . . ?
C33 C34 C37 F11 5.6(4) . . . . ?
C35 C34 C37 F11 -173.4(2) . . . . ?
C33 C34 C37 F10 126.7(3) . . . . ?
C35 C34 C37 F10 -52.2(3) . . . . ?
C33 C34 C37 F12 -114.5(3) . . . . ?
C35 C34 C37 F12 66.5(3) . . . . ?
C43 C38 C39 C40 4.1(4) . . . . ?
B1 C38 C39 C40 -173.3(2) . . . . ?
C38 C39 C40 C41 -3.3(4) . . . . ?
C38 C39 C40 C44 177.5(2) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C44 C40 C41 C42 179.0(2) . . . . ?
C40 C41 C42 C43 2.6(4) . . . . ?
C40 C41 C42 C45 -176.1(3) . . . . ?
C41 C42 C43 C38 -1.7(4) . . . . ?
C45 C42 C43 C38 176.9(3) . . . . ?
C39 C38 C43 C42 -1.6(4) . . . . ?
B1 C38 C43 C42 175.8(2) . . . . ?
C41 C40 C44 F14A -74.7(8) . . . . ?
C39 C40 C44 F14A 104.5(8) . . . . ?
C41 C40 C44 F15A 37.6(8) . . . . ?
C39 C40 C44 F15A -143.3(8) . . . . ?
C41 C40 C44 F13A 159.4(6) . . . . ?
C39 C40 C44 F13A -21.5(6) . . . . ?
C41 C40 C44 F14 -108.8(4) . . . . ?
C39 C40 C44 F14 70.4(4) . . . . ?
C41 C40 C44 F13 129.5(3) . . . . ?
C39 C40 C44 F13 -51.3(4) . . . . ?
C41 C40 C44 F15 13.3(4) . . . . ?
C39 C40 C44 F15 -167.5(3) . . . . ?
C41 C42 C45 F16B -141.1(7) . . . . ?
C43 C42 C45 F16B 40.3(7) . . . . ?
C41 C42 C45 F17A 24.5(9) . . . . ?
C43 C42 C45 F17A -154.1(9) . . . . ?
C41 C42 C45 F17 -50.0(5) . . . . ?
C43 C42 C45 F17 131.3(4) . . . . ?
C41 C42 C45 F18 -175.8(3) . . . . ?
C43 C42 C45 F18 5.5(4) . . . . ?
C41 C42 C45 F16A 157.4(6) . . . . ?
C43 C42 C45 F16A -21.2(7) . . . . ?
C41 C42 C45 F16 66.8(4) . . . . ?
C43 C42 C45 F16 -111.8(3) . . . . ?
C41 C42 C45 F18B 89.4(6) . . . . ?
C43 C42 C45 F18B -89.3(6) . . . . ?
C41 C42 C45 F18A -87.1(6) . . . . ?
C43 C42 C45 F18A 94.2(6) . . . . ?
C41 C42 C45 F17B -18.6(7) . . . . ?
C43 C42 C45 F17B 162.7(6) . . . . ?
C51 C46 C47 C48 0.6(3) . . . . ?
B1 C46 C47 C48 -175.3(2) . . . . ?
C46 C47 C48 C49 -2.7(4) . . . . ?
C46 C47 C48 C52 179.9(3) . . . . ?
C47 C48 C49 C50 1.7(4) . . . . ?
C52 C48 C49 C50 179.1(3) . . . . ?
C48 C49 C50 C51 1.1(4) . . . . ?
C48 C49 C50 C53 -177.9(2) . . . . ?
C49 C50 C51 C46 -3.2(4) . . . . ?
C53 C50 C51 C46 175.8(2) . . . . ?
C47 C46 C51 C50 2.2(3) . . . . ?
B1 C46 C51 C50 178.2(2) . . . . ?
C49 C48 C52 F20A 51.5(8) . . . . ?
C47 C48 C52 F20A -131.0(7) . . . . ?
C49 C48 C52 F21 -90.6(4) . . . . ?
C47 C48 C52 F21 86.8(4) . . . . ?
C49 C48 C52 F19 142.6(3) . . . . ?
C47 C48 C52 F19 -39.9(4) . . . . ?
C49 C48 C52 F20 27.0(4) . . . . ?
C47 C48 C52 F20 -155.5(3) . . . . ?
C49 C48 C52 F19A -167.4(6) . . . . ?
C47 C48 C52 F19A 10.0(6) . . . . ?
C49 C48 C52 F21A -68.6(8) . . . . ?
C47 C48 C52 F21A 108.8(7) . . . . ?
C49 C50 C53 F22 158.7(3) . . . . ?
C51 C50 C53 F22 -20.3(4) . . . . ?
C49 C50 C53 F24 36.3(3) . . . . ?
C51 C50 C53 F24 -142.7(2) . . . . ?
C49 C50 C53 F23 -82.0(3) . . . . ?
C51 C50 C53 F23 99.0(3) . . . . ?
C27 C22 B1 C46 -94.2(3) . . . . ?
C23 C22 B1 C46 84.9(3) . . . . ?
C27 C22 B1 C38 145.7(2) . . . . ?
C23 C22 B1 C38 -35.2(3) . . . . ?
C27 C22 B1 C30 26.7(3) . . . . ?
C23 C22 B1 C30 -154.2(2) . . . . ?
C47 C46 B1 C22 -30.0(3) . . . . ?
C51 C46 B1 C22 154.3(2) . . . . ?
C47 C46 B1 C38 90.9(3) . . . . ?
C51 C46 B1 C38 -84.7(3) . . . . ?
C47 C46 B1 C30 -149.5(2) . . . . ?
C51 C46 B1 C30 34.8(3) . . . . ?
C43 C38 B1 C22 135.3(2) . . . . ?
C39 C38 B1 C22 -47.5(3) . . . . ?
C43 C38 B1 C46 13.8(3) . . . . ?
C39 C38 B1 C46 -168.9(2) . . . . ?
C43 C38 B1 C30 -106.4(3) . . . . ?
C39 C38 B1 C30 70.8(3) . . . . ?
C31 C30 B1 C22 86.5(3) . . . . ?
C35 C30 B1 C22 -90.9(2) . . . . ?
C31 C30 B1 C46 -152.3(2) . . . . ?
C35 C30 B1 C46 30.3(3) . . . . ?
C31 C30 B1 C38 -33.1(3) . . . . ?
C35 C30 B1 C38 149.5(2) . . . . ?
F4A C29 F5A F6A 115.6(19) . . . . ?
F4 C29 F5A F6A 127.2(10) . . . . ?
F6 C29 F5A F6A 17.7(8) . . . . ?
F5 C29 F5A F6A 173(5) . . . . ?
C26 C29 F5A F6A -106.9(8) . . . . ?
F4A C29 F6A F5A -117(2) . . . . ?
F4 C29 F6A F5A -108.0(14) . . . . ?
F6 C29 F6A F5A -138(2) . . . . ?
F5 C29 F6A F5A -2.0(15) . . . . ?
C26 C29 F6A F5A 113.4(11) . . . . ?
F1A C28 F2A F3A -102.5(10) . . . . ?
F3 C28 F2A F3A -16.1(7) . . . . ?
F2 C28 F2A F3A -167(2) . . . . ?
F1 C28 F2A F3A -126.4(7) . . . . ?
C24 C28 F2A F3A 102.6(7) . . . . ?
F1A C28 F3A F2A 122.3(10) . . . . ?
F3 C28 F3A F2A 147.1(16) . . . . ?
F2 C28 F3A F2A 4.7(8) . . . . ?
F1 C28 F3A F2A 107.0(9) . . . . ?
C24 C28 F3A F2A -110.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.052


_database_code_depnum_ccdc_archive 'CCDC 1001850'
