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

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#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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data_fa159hv

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
[Ir(tBuN3Me4)NIr(tBuN3Me4)][BPh4] 
;
_chemical_name_common            '[Ir(C29H35N3)NIr(C29H35N3)][BC24H20]'
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H70 Ir2 N7, C24 H20 B, 0.5(C6 H14), C4 H8 O'
_chemical_formula_sum            'C89 H105 B Ir2 N7 O'
_chemical_formula_weight         1684.1047

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_hall  'P 2yb'

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

_cell_length_a                   11.8882(3)
_cell_length_b                   23.2366(5)
_cell_length_c                   15.1330(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.97
_cell_angle_gamma                90.00
_cell_volume                     4157.66(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      4.470
_cell_measurement_theta_max      62.997

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1710
_exptl_absorpt_coefficient_mu    3.245
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            105248
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         32.50
_reflns_number_total             29402
_reflns_number_gt                24963
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997-2008 Glasgow)'
_computing_publication_material  'SHELXTL (Bruker AXS, 1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0366P)²+7.5677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constrained
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(5)
_refine_ls_number_reflns         29402
_refine_ls_number_parameters     909
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.959448(14) 0.651630(7) 0.387822(11) 0.02140(4) Uani 1 1 d . . .
Ir2 Ir 0.805303(15) 0.736705(7) 0.220830(11) 0.02173(4) Uani 1 1 d . . .
N1 N 0.8316(3) 0.59930(19) 0.4203(3) 0.0256(8) Uani 1 1 d . . .
N2 N 1.0083(3) 0.63122(17) 0.5121(3) 0.0247(8) Uani 1 1 d . . .
N3 N 1.1233(4) 0.68021(17) 0.4044(3) 0.0245(8) Uani 1 1 d . . .
N4 N 0.8947(4) 0.69153(19) 0.2943(3) 0.0243(8) Uani 1 1 d . . .
N5 N 0.8185(4) 0.69496(18) 0.1046(3) 0.0255(8) Uani 1 1 d . . .
N6 N 0.6866(3) 0.77374(17) 0.1412(3) 0.0219(8) Uani 1 1 d . . .
N7 N 0.7494(4) 0.80068(18) 0.2990(3) 0.0244(8) Uani 1 1 d . . .
C1 C 0.7526(5) 0.5682(3) 0.3572(3) 0.0289(11) Uani 1 1 d . . .
C2 C 0.7930(5) 0.5185(2) 0.3191(4) 0.0360(13) Uani 1 1 d . . .
C3 C 0.9137(6) 0.5005(3) 0.3357(5) 0.0443(15) Uani 1 1 d . . .
H3A H 0.9328 0.4934 0.3993 0.067 Uiso 1 1 calc R . .
H3B H 0.9623 0.5311 0.3163 0.067 Uiso 1 1 calc R . .
H3C H 0.9254 0.4652 0.3024 0.067 Uiso 1 1 calc R . .
C4 C 0.7171(6) 0.4852(3) 0.2641(4) 0.0466(16) Uani 1 1 d . . .
H4 H 0.7423 0.4506 0.2393 0.056 Uiso 1 1 calc R . .
C5 C 0.6068(6) 0.5018(3) 0.2456(5) 0.0501(17) Uani 1 1 d . . .
H5 H 0.5565 0.4792 0.2070 0.060 Uiso 1 1 calc R . .
C6 C 0.5688(5) 0.5509(3) 0.2825(4) 0.0468(16) Uani 1 1 d . . .
H6 H 0.4916 0.5615 0.2698 0.056 Uiso 1 1 calc R . .
C7 C 0.6403(5) 0.5858(3) 0.3385(4) 0.0371(13) Uani 1 1 d . . .
C8 C 0.5981(5) 0.6403(3) 0.3757(4) 0.0470(17) Uani 1 1 d . . .
H8A H 0.6244 0.6427 0.4391 0.070 Uiso 1 1 calc R . .
H8B H 0.5153 0.6406 0.3677 0.070 Uiso 1 1 calc R . .
H8C H 0.6271 0.6732 0.3446 0.070 Uiso 1 1 calc R . .
C9 C 0.8363(5) 0.5831(2) 0.5037(3) 0.0289(10) Uani 1 1 d . . .
C10 C 0.7544(5) 0.5412(3) 0.5384(4) 0.0421(15) Uani 1 1 d . . .
H10A H 0.7858 0.5023 0.5377 0.063 Uiso 1 1 calc R . .
H10B H 0.6824 0.5426 0.5006 0.063 Uiso 1 1 calc R . .
H10C H 0.7420 0.5517 0.5994 0.063 Uiso 1 1 calc R . .
C11 C 0.9328(4) 0.6037(2) 0.5599(3) 0.0279(10) Uani 1 1 d . . .
C12 C 0.9580(5) 0.5979(3) 0.6516(4) 0.0347(12) Uani 1 1 d . . .
H12 H 0.9069 0.5781 0.6852 0.042 Uiso 1 1 calc R . .
C13 C 1.0580(5) 0.6209(3) 0.6948(3) 0.0346(12) Uani 1 1 d . . .
C14 C 1.0784(5) 0.6172(4) 0.7961(4) 0.0487(18) Uani 1 1 d . . .
C15 C 0.9853(5) 0.6495(5) 0.8362(4) 0.072(3) Uani 1 1 d . . .
H15A H 0.9118 0.6329 0.8145 0.108 Uiso 1 1 calc R . .
H15B H 0.9871 0.6901 0.8189 0.108 Uiso 1 1 calc R . .
H15C H 0.9968 0.6464 0.9011 0.108 Uiso 1 1 calc R . .
C16 C 1.0752(6) 0.5526(4) 0.8261(4) 0.062(2) Uani 1 1 d . . .
H16A H 1.0024 0.5356 0.8035 0.093 Uiso 1 1 calc R . .
H16B H 1.0844 0.5506 0.8911 0.093 Uiso 1 1 calc R . .
H16C H 1.1366 0.5314 0.8024 0.093 Uiso 1 1 calc R . .
C17 C 1.1932(5) 0.6431(4) 0.8323(4) 0.0466(17) Uani 1 1 d . . .
H17A H 1.2542 0.6218 0.8079 0.070 Uiso 1 1 calc R . .
H17B H 1.2024 0.6402 0.8973 0.070 Uiso 1 1 calc R . .
H17C H 1.1960 0.6836 0.8147 0.070 Uiso 1 1 calc R . .
C18 C 1.1342(4) 0.6473(3) 0.6430(3) 0.0317(10) Uani 1 1 d . . .
H18 H 1.2039 0.6618 0.6705 0.038 Uiso 1 1 calc R . .
C19 C 1.1086(4) 0.6523(3) 0.5517(3) 0.0258(9) Uani 1 1 d . . .
C20 C 1.1762(5) 0.6777(2) 0.4864(4) 0.0285(10) Uani 1 1 d . . .
C21 C 1.2932(5) 0.6969(3) 0.5112(4) 0.0348(12) Uani 1 1 d . . .
H21A H 1.3241 0.6770 0.5654 0.052 Uiso 1 1 calc R . .
H21B H 1.2940 0.7385 0.5217 0.052 Uiso 1 1 calc R . .
H21C H 1.3394 0.6879 0.4630 0.052 Uiso 1 1 calc R . .
C22 C 1.1896(4) 0.6986(2) 0.3339(4) 0.0268(10) Uani 1 1 d . . .
C23 C 1.2003(5) 0.7572(2) 0.3179(4) 0.0366(13) Uani 1 1 d . . .
C24 C 1.1356(6) 0.8004(3) 0.3647(5) 0.0471(16) Uani 1 1 d . . .
H24A H 1.0581 0.7867 0.3672 0.071 Uiso 1 1 calc R . .
H24B H 1.1340 0.8370 0.3325 0.071 Uiso 1 1 calc R . .
H24C H 1.1720 0.8060 0.4252 0.071 Uiso 1 1 calc R . .
C25 C 1.2743(5) 0.7732(3) 0.2555(4) 0.0394(13) Uani 1 1 d . . .
H25 H 1.2843 0.8128 0.2426 0.047 Uiso 1 1 calc R . .
C26 C 1.3323(5) 0.7321(3) 0.2130(4) 0.0388(12) Uani 1 1 d . . .
H26 H 1.3844 0.7436 0.1728 0.047 Uiso 1 1 calc R . .
C27 C 1.3158(5) 0.6747(3) 0.2281(4) 0.0350(12) Uani 1 1 d . . .
H27 H 1.3547 0.6470 0.1967 0.042 Uiso 1 1 calc R . .
C28 C 1.2439(4) 0.6567(3) 0.2879(3) 0.0299(10) Uani 1 1 d . . .
C29 C 1.2236(5) 0.5934(2) 0.3032(4) 0.0328(11) Uani 1 1 d . . .
H29A H 1.1447 0.5840 0.2833 0.049 Uiso 1 1 calc R . .
H29B H 1.2392 0.5847 0.3667 0.049 Uiso 1 1 calc R . .
H29C H 1.2737 0.5705 0.2696 0.049 Uiso 1 1 calc R . .
C30 C 0.8956(4) 0.6483(3) 0.0937(3) 0.0317(10) Uani 1 1 d . . .
C31 C 1.0105(5) 0.6607(3) 0.0888(3) 0.0389(14) Uani 1 1 d . . .
C32 C 1.0501(5) 0.7221(3) 0.0873(4) 0.0465(17) Uani 1 1 d . . .
H32A H 1.0388 0.7407 0.1438 0.070 Uiso 1 1 calc R . .
H32B H 1.0067 0.7427 0.0385 0.070 Uiso 1 1 calc R . .
H32C H 1.1306 0.7230 0.0786 0.070 Uiso 1 1 calc R . .
C33 C 1.0846(6) 0.6150(4) 0.0831(4) 0.0490(19) Uani 1 1 d . . .
H33 H 1.1626 0.6224 0.0796 0.059 Uiso 1 1 calc R . .
C34 C 1.0458(7) 0.5584(3) 0.0825(4) 0.056(2) Uani 1 1 d . . .
H34 H 1.0971 0.5274 0.0791 0.067 Uiso 1 1 calc R . .
C35 C 0.9332(7) 0.5478(3) 0.0867(4) 0.0499(18) Uani 1 1 d . . .
H35 H 0.9077 0.5091 0.0856 0.060 Uiso 1 1 calc R . .
C36 C 0.8549(5) 0.5918(3) 0.0926(4) 0.0380(13) Uani 1 1 d . . .
C37 C 0.7314(6) 0.5800(3) 0.0953(4) 0.0444(15) Uani 1 1 d . . .
H37A H 0.7181 0.5384 0.0929 0.067 Uiso 1 1 calc R . .
H37B H 0.6882 0.5985 0.0443 0.067 Uiso 1 1 calc R . .
H37C H 0.7070 0.5955 0.1504 0.067 Uiso 1 1 calc R . .
C38 C 0.7472(4) 0.7119(2) 0.0350(3) 0.0268(10) Uani 1 1 d . . .
C39 C 0.7497(5) 0.6890(3) -0.0566(3) 0.0348(12) Uani 1 1 d . . .
H39A H 0.6757 0.6728 -0.0775 0.052 Uiso 1 1 calc R . .
H39B H 0.8076 0.6590 -0.0564 0.052 Uiso 1 1 calc R . .
H39C H 0.7676 0.7203 -0.0963 0.052 Uiso 1 1 calc R . .
C40 C 0.6664(4) 0.7550(2) 0.0550(3) 0.0241(9) Uani 1 1 d . . .
C41 C 0.5763(4) 0.7770(2) 0.0010(3) 0.0264(10) Uani 1 1 d . . .
H41 H 0.5640 0.7645 -0.0590 0.032 Uiso 1 1 calc R . .
C42 C 0.5022(4) 0.8174(2) 0.0322(3) 0.0259(10) Uani 1 1 d . . .
C43 C 0.4007(5) 0.8383(2) -0.0292(4) 0.0327(11) Uani 1 1 d . . .
C44 C 0.3273(5) 0.7860(3) -0.0587(5) 0.0465(15) Uani 1 1 d . . .
H44A H 0.3026 0.7669 -0.0063 0.070 Uiso 1 1 calc R . .
H44B H 0.3716 0.7590 -0.0908 0.070 Uiso 1 1 calc R . .
H44C H 0.2610 0.7987 -0.0977 0.070 Uiso 1 1 calc R . .
C45 C 0.4435(6) 0.8661(3) -0.1108(4) 0.0454(16) Uani 1 1 d . . .
H45A H 0.4902 0.8384 -0.1395 0.068 Uiso 1 1 calc R . .
H45B H 0.4888 0.9001 -0.0926 0.068 Uiso 1 1 calc R . .
H45C H 0.3790 0.8776 -0.1527 0.068 Uiso 1 1 calc R . .
C46 C 0.3292(6) 0.8813(4) 0.0161(5) 0.059(2) Uani 1 1 d . . .
H46A H 0.2905 0.8615 0.0615 0.089 Uiso 1 1 calc R . .
H46B H 0.2731 0.8985 -0.0281 0.089 Uiso 1 1 calc R . .
H46C H 0.3781 0.9115 0.0442 0.089 Uiso 1 1 calc R . .
C47 C 0.5249(4) 0.8354(2) 0.1201(3) 0.0270(10) Uani 1 1 d . . .
H47 H 0.4768 0.8630 0.1434 0.032 Uiso 1 1 calc R . .
C48 C 0.6171(4) 0.8136(2) 0.1745(3) 0.0217(9) Uani 1 1 d . . .
C49 C 0.6586(5) 0.8292(2) 0.2645(3) 0.0285(10) Uani 1 1 d . . .
C50 C 0.6045(5) 0.8763(2) 0.3112(4) 0.0359(12) Uani 1 1 d . . .
H50A H 0.6118 0.8684 0.3752 0.054 Uiso 1 1 calc R . .
H50B H 0.5242 0.8788 0.2890 0.054 Uiso 1 1 calc R . .
H50C H 0.6417 0.9129 0.3003 0.054 Uiso 1 1 calc R . .
C51 C 0.8158(5) 0.8261(2) 0.3730(4) 0.0338(12) Uani 1 1 d . . .
C52 C 0.8844(5) 0.8727(3) 0.3593(5) 0.0463(16) Uani 1 1 d . . .
C53 C 0.8932(6) 0.8943(3) 0.2676(5) 0.0503(17) Uani 1 1 d . . .
H53A H 0.8190 0.9080 0.2418 0.075 Uiso 1 1 calc R . .
H53B H 0.9186 0.8630 0.2310 0.075 Uiso 1 1 calc R . .
H53C H 0.9478 0.9260 0.2697 0.075 Uiso 1 1 calc R . .
C54 C 0.9502(7) 0.8964(3) 0.4323(7) 0.068(3) Uani 1 1 d . . .
H54 H 0.9997 0.9276 0.4243 0.082 Uiso 1 1 calc R . .
C55 C 0.9429(9) 0.8743(4) 0.5157(6) 0.079(3) Uani 1 1 d . . .
H55 H 0.9870 0.8909 0.5651 0.095 Uiso 1 1 calc R . .
C56 C 0.8735(9) 0.8288(4) 0.5290(6) 0.076(3) Uani 1 1 d . . .
H1GA H 0.8705 0.8145 0.5875 0.092 Uiso 1 1 calc R . .
C57 C 0.8078(7) 0.8033(3) 0.4591(4) 0.0497(18) Uani 1 1 d . . .
C58 C 0.7321(8) 0.7544(3) 0.4735(4) 0.061(2) Uani 1 1 d . . .
H58A H 0.7553 0.7206 0.4409 0.091 Uiso 1 1 calc R . .
H58B H 0.6541 0.7646 0.4519 0.091 Uiso 1 1 calc R . .
H58C H 0.7368 0.7454 0.5370 0.091 Uiso 1 1 calc R . .
B1 B 0.5231(4) 0.5725(2) 0.7702(4) 0.0241(10) Uani 1 1 d . . .
C59 C 0.5689(4) 0.6371(2) 0.7494(3) 0.0258(10) Uani 1 1 d . . .
C60 C 0.4947(5) 0.6846(2) 0.7450(4) 0.0330(11) Uani 1 1 d . . .
H60 H 0.4182 0.6785 0.7555 0.040 Uiso 1 1 calc R . .
C61 C 0.5295(5) 0.7401(3) 0.7257(4) 0.0406(12) Uani 1 1 d . . .
H61 H 0.4774 0.7711 0.7250 0.049 Uiso 1 1 calc R . .
C62 C 0.6406(6) 0.7502(2) 0.7075(4) 0.0418(14) Uani 1 1 d . . .
H62 H 0.6646 0.7879 0.6941 0.050 Uiso 1 1 calc R . .
C63 C 0.7157(5) 0.7039(2) 0.7094(4) 0.0344(12) Uani 1 1 d . . .
H63 H 0.7913 0.7098 0.6964 0.041 Uiso 1 1 calc R . .
C64 C 0.6787(4) 0.6490(3) 0.7306(3) 0.0290(9) Uani 1 1 d . . .
H64 H 0.7313 0.6181 0.7323 0.035 Uiso 1 1 calc R . .
C65 C 0.6268(4) 0.5243(2) 0.7753(3) 0.0259(10) Uani 1 1 d . . .
C66 C 0.7129(4) 0.5258(2) 0.8444(4) 0.0317(11) Uani 1 1 d . . .
H66 H 0.7127 0.5557 0.8871 0.038 Uiso 1 1 calc R . .
C67 C 0.7999(5) 0.4852(3) 0.8540(4) 0.0350(12) Uani 1 1 d . . .
H67 H 0.8571 0.4877 0.9026 0.042 Uiso 1 1 calc R . .
C68 C 0.8023(5) 0.4411(2) 0.7920(4) 0.0363(13) Uani 1 1 d . . .
H68 H 0.8610 0.4132 0.7974 0.044 Uiso 1 1 calc R . .
C69 C 0.7172(5) 0.4387(2) 0.7222(4) 0.0373(13) Uani 1 1 d . . .
H69 H 0.7179 0.4089 0.6791 0.045 Uiso 1 1 calc R . .
C70 C 0.6307(5) 0.4794(2) 0.7144(4) 0.0300(11) Uani 1 1 d . . .
H70 H 0.5728 0.4765 0.6664 0.036 Uiso 1 1 calc R . .
C71 C 0.4734(4) 0.5698(2) 0.8678(3) 0.0271(10) Uani 1 1 d . . .
C72 C 0.4639(5) 0.6154(3) 0.9271(4) 0.0327(12) Uani 1 1 d . . .
H72 H 0.4864 0.6525 0.9096 0.039 Uiso 1 1 calc R . .
C73 C 0.4241(5) 0.6102(3) 1.0090(4) 0.0405(14) Uani 1 1 d . . .
H73 H 0.4200 0.6431 1.0458 0.049 Uiso 1 1 calc R . .
C74 C 0.3897(5) 0.5565(3) 1.0380(4) 0.0420(15) Uani 1 1 d . . .
H74 H 0.3605 0.5523 1.0938 0.050 Uiso 1 1 calc R . .
C75 C 0.3993(6) 0.5101(3) 0.9836(4) 0.0455(15) Uani 1 1 d . . .
H75 H 0.3780 0.4730 1.0026 0.055 Uiso 1 1 calc R . .
C76 C 0.4398(5) 0.5161(3) 0.9009(4) 0.0378(13) Uani 1 1 d . . .
H76 H 0.4451 0.4827 0.8652 0.045 Uiso 1 1 calc R . .
C77 C 0.4272(4) 0.5559(2) 0.6882(3) 0.0268(10) Uani 1 1 d . . .
C78 C 0.4517(5) 0.5657(3) 0.6004(4) 0.0385(12) Uani 1 1 d . . .
H78 H 0.5208 0.5843 0.5914 0.046 Uiso 1 1 calc R . .
C79 C 0.3796(6) 0.5496(3) 0.5266(4) 0.0477(16) Uani 1 1 d . . .
H79 H 0.4003 0.5564 0.4686 0.057 Uiso 1 1 calc R . .
C80 C 0.2756(6) 0.5232(3) 0.5379(4) 0.0423(14) Uani 1 1 d . . .
H80 H 0.2255 0.5115 0.4880 0.051 Uiso 1 1 calc R . .
C81 C 0.2484(5) 0.5148(2) 0.6227(4) 0.0368(12) Uani 1 1 d . . .
H81 H 0.1775 0.4982 0.6320 0.044 Uiso 1 1 calc R . .
C82 C 0.3238(5) 0.5303(2) 0.6956(4) 0.0315(11) Uani 1 1 d . . .
H82 H 0.3028 0.5229 0.7534 0.038 Uiso 1 1 calc R . .
O1 O 0.5431(16) 0.4193(8) 0.4533(12) 0.103(5) Uiso 0.50 1 d PD A 1
C83 C 0.445(4) 0.394(2) 0.449(4) 0.172(16) Uiso 0.50 1 d P A 1
H83A H 0.4042 0.3909 0.3888 0.206 Uiso 0.50 1 calc PR A 1
H83B H 0.3951 0.4066 0.4938 0.206 Uiso 0.50 1 calc PR A 1
C84 C 0.5436(16) 0.3281(9) 0.4853(13) 0.074(5) Uiso 0.50 1 d P A 1
H84A H 0.5529 0.3257 0.5510 0.088 Uiso 0.50 1 calc PR A 1
H84B H 0.5065 0.2922 0.4622 0.088 Uiso 0.50 1 calc PR A 1
C85 C 0.6504(13) 0.3319(7) 0.4548(11) 0.051(3) Uiso 0.50 1 d P A 1
H85A H 0.7123 0.3127 0.4927 0.061 Uiso 0.50 1 calc PR A 1
H85B H 0.6527 0.3232 0.3910 0.061 Uiso 0.50 1 calc PR A 1
C86 C 0.636(3) 0.3814(17) 0.472(3) 0.173(15) Uiso 0.50 1 d PD A 1
H86A H 0.6991 0.4016 0.4476 0.208 Uiso 0.50 1 calc PR A 1
H86B H 0.6524 0.3834 0.5372 0.208 Uiso 0.50 1 calc PR A 1
C87 C 0.2812(17) 0.4306(9) 0.2307(13) 0.078(5) Uiso 0.50 1 d P B 2
H87A H 0.2225 0.4010 0.2221 0.117 Uiso 0.50 1 calc PR B 2
H87B H 0.3428 0.4213 0.1949 0.117 Uiso 0.50 1 calc PR B 2
H87C H 0.2488 0.4681 0.2123 0.117 Uiso 0.50 1 calc PR B 2
C88 C 0.330(2) 0.4333(11) 0.3349(16) 0.098(7) Uiso 0.50 1 d PD B 2
H88A H 0.3433 0.4742 0.3510 0.118 Uiso 0.50 1 calc PR B 2
H88B H 0.2703 0.4189 0.3702 0.118 Uiso 0.50 1 calc PR B 2
C89 C 0.428(3) 0.4032(15) 0.361(2) 0.127(10) Uiso 0.50 1 d P B 2
H89A H 0.4208 0.3685 0.3231 0.153 Uiso 0.50 1 calc PR B 2
H89B H 0.4872 0.4268 0.3367 0.153 Uiso 0.50 1 calc PR B 2
C90 C 0.483(3) 0.383(3) 0.437(3) 0.200 Uiso 0.50 1 d PD B 2
H90A H 0.4468 0.3481 0.4598 0.240 Uiso 0.50 1 calc PR B 2
H90B H 0.4941 0.4124 0.4846 0.240 Uiso 0.50 1 calc PR B 2
C91 C 0.591(4) 0.369(2) 0.394(3) 0.185(17) Uiso 0.50 1 d PD B 2
H91A H 0.5820 0.3284 0.3770 0.222 Uiso 0.50 1 calc PR B 2
H91B H 0.5814 0.3911 0.3378 0.222 Uiso 0.50 1 calc PR B 2
C92 C 0.690(3) 0.3734(17) 0.417(3) 0.157(13) Uiso 0.50 1 d PD B 2
H92A H 0.7301 0.3422 0.3894 0.235 Uiso 0.50 1 calc PR B 2
H92B H 0.7034 0.3705 0.4814 0.235 Uiso 0.50 1 calc PR B 2
H92C H 0.7173 0.4106 0.3971 0.235 Uiso 0.50 1 calc PR B 2
O2 O 0.860(2) 0.8679(12) -0.0069(19) 0.172(9) Uiso 0.50 1 d PD C 3
C93 C 0.984(4) 0.8949(19) -0.064(3) 0.180(15) Uiso 0.50 1 d PD C 3
H93A H 1.0650 0.8981 -0.0737 0.216 Uiso 0.50 1 calc PR C 3
H93B H 0.9474 0.9319 -0.0815 0.216 Uiso 0.50 1 calc PR C 3
C94 C 0.932(3) 0.8492(19) -0.122(3) 0.200 Uiso 0.50 1 d PD C 3
H94A H 0.9445 0.8095 -0.0988 0.240 Uiso 0.50 1 calc PR C 3
H94B H 0.9450 0.8523 -0.1852 0.240 Uiso 0.50 1 calc PR C 3
C95 C 0.822(3) 0.8792(19) -0.096(2) 0.187(17) Uiso 0.50 1 d PD C 3
H95A H 0.8171 0.9207 -0.1111 0.224 Uiso 0.50 1 calc PR C 3
H95B H 0.7513 0.8589 -0.1179 0.224 Uiso 0.50 1 calc PR C 3
C96 C 0.977(3) 0.8870(15) 0.013(2) 0.134(11) Uiso 0.50 1 d P C 3
H96A H 0.9854 0.9226 0.0492 0.161 Uiso 0.50 1 calc PR C 3
H96B H 1.0287 0.8566 0.0393 0.161 Uiso 0.50 1 calc PR C 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N4 1.797(4) . ?
Ir1 N2 1.968(4) . ?
Ir1 N1 2.046(4) . ?
Ir1 N3 2.048(4) . ?
Ir2 N4 1.795(4) . ?
Ir2 N6 1.957(4) . ?
Ir2 N5 2.029(4) . ?
Ir2 N7 2.053(4) . ?
N1 C9 1.314(6) . ?
N1 C1 1.459(7) . ?
N2 C11 1.368(7) . ?
N2 C19 1.369(6) . ?
N3 C20 1.332(7) . ?
N3 C22 1.455(7) . ?
N5 C38 1.340(6) . ?
N5 C30 1.441(7) . ?
N6 C48 1.372(6) . ?
N6 C40 1.373(6) . ?
N7 C49 1.326(7) . ?
N7 C51 1.430(7) . ?
C1 C7 1.397(8) . ?
C1 C2 1.398(9) . ?
C2 C4 1.395(8) . ?
C2 C3 1.490(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.368(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.493(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.437(7) . ?
C9 C10 1.508(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.396(7) . ?
C12 C13 1.402(8) . ?
C12 H12 0.9500 . ?
C13 C18 1.399(8) . ?
C13 C14 1.529(8) . ?
C14 C15 1.515(9) . ?
C14 C17 1.538(8) . ?
C14 C16 1.569(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.389(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.461(7) . ?
C20 C21 1.471(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.393(8) . ?
C22 C28 1.394(8) . ?
C23 C25 1.406(9) . ?
C23 C24 1.487(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.377(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.370(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.511(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C36 1.399(9) . ?
C30 C31 1.405(8) . ?
C31 C33 1.387(9) . ?
C31 C32 1.504(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.393(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.498(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.441(7) . ?
C38 C39 1.487(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.377(7) . ?
C41 C42 1.401(7) . ?
C41 H41 0.9500 . ?
C42 C47 1.395(7) . ?
C42 C43 1.524(7) . ?
C43 C46 1.520(8) . ?
C43 C45 1.527(9) . ?
C43 C44 1.535(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.394(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.446(7) . ?
C49 C50 1.487(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.384(9) . ?
C51 C57 1.418(9) . ?
C52 C54 1.398(10) . ?
C52 C53 1.489(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.372(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(10) . ?
C56 H1GA 0.9500 . ?
C57 C58 1.482(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
B1 C59 1.639(7) . ?
B1 C77 1.641(7) . ?
B1 C71 1.647(7) . ?
B1 C65 1.662(7) . ?
C59 C64 1.393(7) . ?
C59 C60 1.410(7) . ?
C60 C61 1.394(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.397(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.395(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.399(8) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.386(7) . ?
C65 C70 1.395(7) . ?
C66 C67 1.396(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.393(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.386(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.401(8) . ?
C71 C76 1.417(8) . ?
C72 C73 1.377(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.398(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.369(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.381(7) . ?
C77 C78 1.408(7) . ?
C78 C79 1.388(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.407(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.370(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.394(8) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
O1 C83 1.30(5) . ?
O1 C86 1.413(18) . ?
C83 C84 1.97(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.40(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.20(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.62(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.38(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.35(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.538(19) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.19(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O2 C95 1.402(18) . ?
O2 C96 1.47(4) . ?
C93 C96 1.19(4) . ?
C93 C94 1.472(19) . ?
C93 C95 1.97(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.568(19) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
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
N4 Ir1 N2 159.53(17) . . ?
N4 Ir1 N1 103.17(18) . . ?
N2 Ir1 N1 77.29(17) . . ?
N4 Ir1 N3 104.65(18) . . ?
N2 Ir1 N3 77.23(17) . . ?
N1 Ir1 N3 152.14(16) . . ?
N4 Ir2 N6 168.85(18) . . ?
N4 Ir2 N5 99.38(17) . . ?
N6 Ir2 N5 78.02(16) . . ?
N4 Ir2 N7 105.85(18) . . ?
N6 Ir2 N7 77.30(17) . . ?
N5 Ir2 N7 154.76(17) . . ?
C9 N1 C1 116.5(4) . . ?
C9 N1 Ir1 116.2(3) . . ?
C1 N1 Ir1 125.6(3) . . ?
C11 N2 C19 121.8(4) . . ?
C11 N2 Ir1 118.3(3) . . ?
C19 N2 Ir1 119.2(3) . . ?
C20 N3 C22 117.1(4) . . ?
C20 N3 Ir1 116.8(4) . . ?
C22 N3 Ir1 125.9(3) . . ?
Ir2 N4 Ir1 165.2(3) . . ?
C38 N5 C30 119.3(4) . . ?
C38 N5 Ir2 116.2(3) . . ?
C30 N5 Ir2 124.5(3) . . ?
C48 N6 C40 120.7(4) . . ?
C48 N6 Ir2 119.7(3) . . ?
C40 N6 Ir2 119.3(3) . . ?
C49 N7 C51 117.6(4) . . ?
C49 N7 Ir2 115.7(3) . . ?
C51 N7 Ir2 124.4(3) . . ?
C7 C1 C2 121.4(5) . . ?
C7 C1 N1 121.6(5) . . ?
C2 C1 N1 117.0(5) . . ?
C4 C2 C1 118.3(6) . . ?
C4 C2 C3 119.8(6) . . ?
C1 C2 C3 121.9(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 120.9(7) . . ?
C5 C4 H4 119.6 . . ?
C2 C4 H4 119.6 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.8(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C1 117.4(6) . . ?
C6 C7 C8 121.0(6) . . ?
C1 C7 C8 121.6(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C11 115.2(5) . . ?
N1 C9 C10 123.7(5) . . ?
C11 C9 C10 120.9(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 119.1(5) . . ?
N2 C11 C9 111.7(4) . . ?
C12 C11 C9 129.2(5) . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C18 C13 C12 118.2(5) . . ?
C18 C13 C14 122.9(5) . . ?
C12 C13 C14 118.9(5) . . ?
C15 C14 C13 109.1(5) . . ?
C15 C14 C17 108.8(6) . . ?
C13 C14 C17 112.1(5) . . ?
C15 C14 C16 108.5(7) . . ?
C13 C14 C16 109.7(6) . . ?
C17 C14 C16 108.6(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
N2 C19 C18 119.7(5) . . ?
N2 C19 C20 111.4(4) . . ?
C18 C19 C20 129.0(5) . . ?
N3 C20 C19 114.1(5) . . ?
N3 C20 C21 124.5(5) . . ?
C19 C20 C21 121.4(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C28 122.8(5) . . ?
C23 C22 N3 118.7(5) . . ?
C28 C22 N3 118.4(4) . . ?
C22 C23 C25 116.7(6) . . ?
C22 C23 C24 121.1(6) . . ?
C25 C23 C24 122.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C23 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C23 C25 H25 119.7 . . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 121.2(6) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C22 117.9(5) . . ?
C27 C28 C29 121.2(5) . . ?
C22 C28 C29 120.9(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C30 C31 121.9(5) . . ?
C36 C30 N5 119.0(5) . . ?
C31 C30 N5 119.0(6) . . ?
C33 C31 C30 118.3(7) . . ?
C33 C31 C32 121.5(6) . . ?
C30 C31 C32 120.2(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 C34 120.6(7) . . ?
C31 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 122.4(7) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C30 117.1(6) . . ?
C35 C36 C37 122.2(6) . . ?
C30 C36 C37 120.7(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C40 114.8(4) . . ?
N5 C38 C39 123.7(4) . . ?
C40 C38 C39 121.5(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 C41 119.6(4) . . ?
N6 C40 C38 111.5(4) . . ?
C41 C40 C38 128.9(5) . . ?
C40 C41 C42 121.8(5) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C47 C42 C41 117.1(4) . . ?
C47 C42 C43 123.2(5) . . ?
C41 C42 C43 119.6(5) . . ?
C46 C43 C42 112.3(5) . . ?
C46 C43 C45 109.6(6) . . ?
C42 C43 C45 108.5(5) . . ?
C46 C43 C44 108.9(6) . . ?
C42 C43 C44 108.3(5) . . ?
C45 C43 C44 109.1(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C42 121.0(5) . . ?
C48 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
N6 C48 C47 119.7(4) . . ?
N6 C48 C49 110.8(4) . . ?
C47 C48 C49 129.4(4) . . ?
N7 C49 C48 115.5(4) . . ?
N7 C49 C50 123.7(5) . . ?
C48 C49 C50 120.7(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C57 121.8(6) . . ?
C52 C51 N7 119.5(5) . . ?
C57 C51 N7 118.7(5) . . ?
C51 C52 C54 118.6(8) . . ?
C51 C52 C53 120.2(6) . . ?
C54 C52 C53 121.1(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C52 119.7(8) . . ?
C55 C54 H54 120.1 . . ?
C52 C54 H54 120.1 . . ?
C56 C55 C54 121.4(7) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C55 C56 C57 121.3(9) . . ?
C55 C56 H1GA 119.4 . . ?
C57 C56 H1GA 119.4 . . ?
C56 C57 C51 117.2(8) . . ?
C56 C57 C58 121.4(7) . . ?
C51 C57 C58 121.4(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 B1 C77 106.7(4) . . ?
C59 B1 C71 111.4(4) . . ?
C77 B1 C71 112.6(4) . . ?
C59 B1 C65 111.5(4) . . ?
C77 B1 C65 109.3(4) . . ?
C71 B1 C65 105.5(4) . . ?
C64 C59 C60 115.4(5) . . ?
C64 C59 B1 124.0(4) . . ?
C60 C59 B1 120.5(4) . . ?
C61 C60 C59 122.5(5) . . ?
C61 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C60 C61 C62 120.2(6) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 118.9(5) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 119.5(5) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C59 C64 C63 123.5(5) . . ?
C59 C64 H64 118.2 . . ?
C63 C64 H64 118.2 . . ?
C66 C65 C70 116.4(5) . . ?
C66 C65 B1 120.3(4) . . ?
C70 C65 B1 123.3(5) . . ?
C65 C66 C67 122.9(5) . . ?
C65 C66 H66 118.6 . . ?
C67 C66 H66 118.6 . . ?
C68 C67 C66 119.6(6) . . ?
C68 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
C69 C68 C67 118.6(5) . . ?
C69 C68 H68 120.7 . . ?
C67 C68 H68 120.7 . . ?
C68 C69 C70 120.7(5) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C69 C70 C65 121.8(5) . . ?
C69 C70 H70 119.1 . . ?
C65 C70 H70 119.1 . . ?
C72 C71 C76 113.3(5) . . ?
C72 C71 B1 127.3(5) . . ?
C76 C71 B1 119.4(5) . . ?
C73 C72 C71 124.6(6) . . ?
C73 C72 H72 117.7 . . ?
C71 C72 H72 117.7 . . ?
C72 C73 C74 120.0(6) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 118.0(5) . . ?
C75 C74 H74 121.0 . . ?
C73 C74 H74 121.0 . . ?
C74 C75 C76 121.3(6) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C75 C76 C71 122.8(6) . . ?
C75 C76 H76 118.6 . . ?
C71 C76 H76 118.6 . . ?
C82 C77 C78 114.8(5) . . ?
C82 C77 B1 126.4(5) . . ?
C78 C77 B1 118.7(5) . . ?
C79 C78 C77 123.0(6) . . ?
C79 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
C78 C79 C80 119.9(6) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C81 C80 C79 118.1(5) . . ?
C81 C80 H80 120.9 . . ?
C79 C80 H80 120.9 . . ?
C80 C81 C82 120.6(6) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C77 C82 C81 123.5(6) . . ?
C77 C82 H82 118.2 . . ?
C81 C82 H82 118.2 . . ?
C83 O1 C86 114(3) . . ?
O1 C83 C84 80(2) . . ?
O1 C83 H83A 115.2 . . ?
C84 C83 H83A 115.2 . . ?
O1 C83 H83B 115.2 . . ?
C84 C83 H83B 115.2 . . ?
H83A C83 H83B 112.2 . . ?
C85 C84 C83 113(2) . . ?
C85 C84 H84A 108.9 . . ?
C83 C84 H84A 108.9 . . ?
C85 C84 H84B 108.9 . . ?
C83 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
C86 C85 C84 80(2) . . ?
C86 C85 H85A 115.2 . . ?
C84 C85 H85A 115.2 . . ?
C86 C85 H85B 115.2 . . ?
C84 C85 H85B 115.2 . . ?
H85A C85 H85B 112.3 . . ?
C85 C86 O1 133(4) . . ?
C85 C86 H86A 103.9 . . ?
O1 C86 H86A 103.9 . . ?
C85 C86 H86B 103.9 . . ?
O1 C86 H86B 103.9 . . ?
H86A C86 H86B 105.4 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C87 118(2) . . ?
C89 C88 H88A 107.9 . . ?
C87 C88 H88A 107.9 . . ?
C89 C88 H88B 107.9 . . ?
C87 C88 H88B 107.9 . . ?
H88A C88 H88B 107.2 . . ?
C90 C89 C88 138(4) . . ?
C90 C89 H89A 102.7 . . ?
C88 C89 H89A 102.7 . . ?
C90 C89 H89B 102.7 . . ?
C88 C89 H89B 102.7 . . ?
H89A C89 H89B 105.0 . . ?
C89 C90 C91 93(4) . . ?
C89 C90 H90A 113.1 . . ?
C91 C90 H90A 113.1 . . ?
C89 C90 H90B 113.1 . . ?
C91 C90 H90B 113.1 . . ?
H90A C90 H90B 110.4 . . ?
C92 C91 C90 135(4) . . ?
C92 C91 H91A 103.4 . . ?
C90 C91 H91A 103.4 . . ?
C92 C91 H91B 103.4 . . ?
C90 C91 H91B 103.4 . . ?
H91A C91 H91B 105.2 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C95 O2 C96 110(3) . . ?
C96 C93 C94 114(4) . . ?
C96 C93 C95 93(3) . . ?
C94 C93 C95 51.7(17) . . ?
C96 C93 H93A 108.8 . . ?
C94 C93 H93A 108.8 . . ?
C95 C93 H93A 156.4 . . ?
C96 C93 H93B 108.8 . . ?
C94 C93 H93B 108.8 . . ?
C95 C93 H93B 72.6 . . ?
H93A C93 H93B 107.7 . . ?
C93 C94 C95 81(3) . . ?
C93 C94 H94A 115.1 . . ?
C95 C94 H94A 115.1 . . ?
C93 C94 H94B 115.1 . . ?
C95 C94 H94B 115.1 . . ?
H94A C94 H94B 112.2 . . ?
O2 C95 C94 88(3) . . ?
O2 C95 C93 66(2) . . ?
C94 C95 C93 47.4(15) . . ?
O2 C95 H95A 114.0 . . ?
C94 C95 H95A 114.0 . . ?
C93 C95 H95A 84.8 . . ?
O2 C95 H95B 114.0 . . ?
C94 C95 H95B 114.0 . . ?
C93 C95 H95B 160.7 . . ?
H95A C95 H95B 111.2 . . ?
C93 C96 O2 90(3) . . ?
C93 C96 H96A 113.6 . . ?
O2 C96 H96A 113.6 . . ?
C93 C96 H96B 113.6 . . ?
O2 C96 H96B 113.6 . . ?
H96A C96 H96B 110.9 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        32.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.235
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.144
_database_code_depnum_ccdc_archive 'CCDC 1002262'
#######################################################################
#
#                 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_fa173_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H60.50 F3 Ir2 N7 O3.75 S'
_chemical_formula_weight         1341.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   23.7205(6)
_cell_length_b                   15.3311(4)
_cell_length_c                   16.5083(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.4790(10)
_cell_angle_gamma                90.00
_cell_volume                     5064.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2642
_exptl_absorpt_coefficient_mu    5.355
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.2232
_exptl_absorpt_correction_T_max  0.7756
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63622
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         32.50
_reflns_number_total             9158
_reflns_number_gt                7646
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0272P)²+10.1193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9158
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.084170(4) 0.324432(5) 0.777250(6) 0.02176(3) Uani 1 1 d . . .
N1 N 0.13479(10) 0.40507(13) 0.89609(16) 0.0271(4) Uani 1 1 d . . .
N2 N 0.16499(10) 0.35697(13) 0.77823(15) 0.0245(4) Uani 1 1 d . . .
N3 N 0.08157(10) 0.24239(13) 0.67944(15) 0.0268(4) Uani 1 1 d . . .
N4 N 0.0000 0.31135(18) 0.7500 0.0238(5) Uani 1 2 d S . .
C1 C 0.12492(12) 0.41726(17) 0.97418(19) 0.0293(5) Uani 1 1 d . . .
C2 C 0.08370(13) 0.48401(17) 0.9710(2) 0.0338(6) Uani 1 1 d . . .
C3 C 0.04158(16) 0.53644(19) 0.8807(3) 0.0423(7) Uani 1 1 d . . .
H3A H 0.0698 0.5591 0.8587 0.063 Uiso 1 1 calc R . .
H3B H 0.0209 0.5852 0.8938 0.063 Uiso 1 1 calc R . .
H3C H 0.0066 0.4991 0.8308 0.063 Uiso 1 1 calc R . .
C4 C 0.08303(14) 0.49959(19) 1.0538(2) 0.0389(7) Uani 1 1 d . . .
H4 H 0.0557 0.5450 1.0537 0.047 Uiso 1 1 calc R . .
C5 C 0.12108(15) 0.4506(2) 1.1357(2) 0.0431(7) Uani 1 1 d . . .
H5 H 0.1201 0.4628 1.1914 0.052 Uiso 1 1 calc R . .
C6 C 0.16069(14) 0.3836(2) 1.1371(2) 0.0398(7) Uani 1 1 d . . .
H6 H 0.1865 0.3497 1.1937 0.048 Uiso 1 1 calc R . .
C7 C 0.16310(13) 0.36542(19) 1.0565(2) 0.0340(6) Uani 1 1 d . . .
C8 C 0.20456(15) 0.2906(2) 1.0566(2) 0.0405(7) Uani 1 1 d . . .
H8A H 0.1785 0.2576 0.9967 0.061 Uiso 1 1 calc R . .
H8B H 0.2171 0.2522 1.1112 0.061 Uiso 1 1 calc R . .
H8C H 0.2450 0.3135 1.0619 0.061 Uiso 1 1 calc R . .
C9 C 0.18947(13) 0.44349(16) 0.9083(2) 0.0303(5) Uani 1 1 d . . .
C10 C 0.23249(15) 0.5036(2) 0.9902(2) 0.0425(7) Uani 1 1 d . . .
H10A H 0.2041 0.5420 1.0011 0.064 Uiso 1 1 calc R . .
H10B H 0.2600 0.5390 0.9748 0.064 Uiso 1 1 calc R . .
H10C H 0.2615 0.4694 1.0482 0.064 Uiso 1 1 calc R . .
C11 C 0.20690(12) 0.41970(15) 0.84027(19) 0.0274(5) Uani 1 1 d . . .
C12 C 0.25913(13) 0.45029(17) 0.8329(2) 0.0327(5) Uani 1 1 d . . .
H12 H 0.2882 0.4943 0.8754 0.039 Uiso 1 1 calc R . .
C13 C 0.26874(14) 0.41636(19) 0.7631(2) 0.0355(6) Uani 1 1 d . . .
H13 H 0.3038 0.4382 0.7570 0.043 Uiso 1 1 calc R . .
C14 C 0.22731(14) 0.3507(2) 0.7021(2) 0.0346(6) Uani 1 1 d . . .
H14 H 0.2344 0.3264 0.6553 0.042 Uiso 1 1 calc R . .
C15 C 0.17491(13) 0.32088(16) 0.7108(2) 0.0283(5) Uani 1 1 d . . .
C16 C 0.12875(13) 0.25112(18) 0.6598(2) 0.0309(5) Uani 1 1 d . . .
C17 C 0.13845(18) 0.1879(2) 0.5994(3) 0.0429(7) Uani 1 1 d . . .
H17A H 0.1510 0.1308 0.6311 0.064 Uiso 1 1 calc R . .
H17B H 0.1739 0.2090 0.5908 0.064 Uiso 1 1 calc R . .
H17C H 0.0967 0.1823 0.5365 0.064 Uiso 1 1 calc R . .
C18 C 0.03675(13) 0.16902(16) 0.6379(2) 0.0277(5) Uani 1 1 d . . .
C19 C -0.01761(15) 0.17647(18) 0.5433(2) 0.0350(6) Uani 1 1 d . . .
C20 C -0.02727(18) 0.2578(2) 0.4861(3) 0.0537(9) Uani 1 1 d . . .
H20A H 0.0095 0.2634 0.4755 0.080 Uiso 1 1 calc R . .
H20B H -0.0278 0.3088 0.5215 0.080 Uiso 1 1 calc R . .
H20C H -0.0698 0.2542 0.4240 0.080 Uiso 1 1 calc R . .
C21 C -0.06028(15) 0.1050(2) 0.5036(2) 0.0435(7) Uani 1 1 d . . .
H21 H -0.0981 0.1085 0.4398 0.052 Uiso 1 1 calc R . .
C22 C -0.04860(17) 0.0298(2) 0.5552(3) 0.0470(8) Uani 1 1 d . . .
H22 H -0.0787 -0.0179 0.5271 0.056 Uiso 1 1 calc R . .
C23 C 0.00696(17) 0.0227(2) 0.6483(2) 0.0430(7) Uani 1 1 d . . .
H23 H 0.0153 -0.0304 0.6826 0.052 Uiso 1 1 calc R . .
C24 C 0.05064(14) 0.09308(18) 0.6917(2) 0.0334(5) Uani 1 1 d . . .
C25 C 0.11146(17) 0.0859(2) 0.7914(2) 0.0413(7) Uani 1 1 d . . .
H25A H 0.1514 0.0996 0.7903 0.062 Uiso 1 1 calc R . .
H25B H 0.1149 0.0264 0.8153 0.062 Uiso 1 1 calc R . .
H25C H 0.1077 0.1271 0.8337 0.062 Uiso 1 1 calc R . .
S1 S 0.18235(8) 0.26823(10) 0.40887(11) 0.0385(3) Uani 0.50 1 d P A 1
O1 O 0.2233(4) 0.1926(4) 0.4520(5) 0.084(2) Uani 0.50 1 d P A 1
O2 O 0.2035(3) 0.3231(3) 0.3599(4) 0.0489(12) Uani 0.50 1 d P A 1
O3 O 0.1630(3) 0.3122(3) 0.4675(3) 0.0436(11) Uani 0.50 1 d P A 1
C30 C 0.1040(5) 0.2245(5) 0.3112(6) 0.0486(16) Uani 0.50 1 d P A 1
F1 F 0.0749(4) 0.1726(4) 0.3442(5) 0.084(2) Uani 0.50 1 d P A 1
F2 F 0.0619(3) 0.2862(4) 0.2584(4) 0.0657(12) Uani 0.50 1 d P A 1
F3 F 0.1118(3) 0.1750(3) 0.2515(4) 0.0616(14) Uani 0.50 1 d P A 1
O4 O -0.1360(7) 0.1453(9) 0.1872(10) 0.063(3) Uiso 0.25 1 d P B 2
C41 C -0.1144(11) 0.2186(14) 0.2482(16) 0.062(5) Uiso 0.25 1 d P B 2
H41A H -0.0658 0.2148 0.2963 0.075 Uiso 0.25 1 calc PR B 2
H41B H -0.1380 0.2216 0.2826 0.075 Uiso 0.25 1 calc PR B 2
C42 C -0.1292(9) 0.2948(12) 0.1888(13) 0.060(4) Uiso 0.25 1 d P B 2
H42A H -0.0982 0.3431 0.2258 0.072 Uiso 0.25 1 calc PR B 2
H42B H -0.1756 0.3147 0.1622 0.072 Uiso 0.25 1 calc PR B 2
C43 C -0.1198(7) 0.2645(9) 0.1106(10) 0.044(3) Uiso 0.25 1 d P B 2
H43A H -0.0737 0.2757 0.1271 0.053 Uiso 0.25 1 calc PR B 2
H43B H -0.1519 0.2933 0.0488 0.053 Uiso 0.25 1 calc PR B 2
C44 C -0.1338(9) 0.1671(10) 0.1066(12) 0.049(3) Uiso 0.25 1 d P B 2
H44A H -0.1770 0.1529 0.0472 0.059 Uiso 0.25 1 calc PR B 2
H44B H -0.0981 0.1336 0.1067 0.059 Uiso 0.25 1 calc PR B 2
O5 O 0.0000 0.1866(10) 0.2500 0.057(4) Uiso 0.25 2 d SP . 3
C51 C -0.0573(9) 0.2360(12) 0.2069(12) 0.051(3) Uiso 0.25 1 d P C 3
H51A H -0.0585 0.2735 0.1572 0.062 Uiso 0.25 1 calc PR C 3
H51B H -0.0566 0.2746 0.2556 0.062 Uiso 0.25 1 calc PR C 3
C52 C -0.1173(12) 0.1825(16) 0.1629(19) 0.071(5) Uiso 0.25 1 d P C 3
H52A H -0.1569 0.2203 0.1326 0.106 Uiso 0.25 1 calc PR C 3
H52B H -0.1171 0.1466 0.2122 0.106 Uiso 0.25 1 calc PR C 3
H52C H -0.1185 0.1446 0.1142 0.106 Uiso 0.25 1 calc PR C 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N4 1.8067(3) . ?
Ir1 N2 1.972(2) . ?
Ir1 N3 2.021(2) . ?
Ir1 N1 2.071(2) . ?
N1 C9 1.337(3) . ?
N1 C1 1.441(3) . ?
N2 C11 1.367(3) . ?
N2 C15 1.372(3) . ?
N3 C16 1.328(3) . ?
N3 C18 1.443(3) . ?
N4 Ir1 1.8067(3) 2_556 ?
C1 C2 1.397(4) . ?
C1 C7 1.406(4) . ?
C2 C4 1.397(4) . ?
C2 C3 1.506(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.510(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.437(4) . ?
C9 C10 1.495(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.390(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.436(4) . ?
C16 C17 1.495(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C24 1.392(4) . ?
C18 C19 1.398(4) . ?
C19 C21 1.394(4) . ?
C19 C20 1.506(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.370(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.501(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
S1 O2 1.431(5) . ?
S1 O1 1.432(6) . ?
S1 O3 1.442(5) . ?
S1 C30 1.813(9) . ?
C30 F2 1.310(11) . ?
C30 F3 1.334(8) . ?
C30 F1 1.344(9) . ?
O4 C44 1.40(2) . ?
O4 C41 1.41(2) . ?
C41 C42 1.44(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.50(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.523(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O5 C51 1.375(19) 2 ?
O5 C51 1.375(18) . ?
C51 C52 1.46(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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
N4 Ir1 N2 165.77(8) . . ?
N4 Ir1 N3 100.16(8) . . ?
N2 Ir1 N3 77.09(9) . . ?
N4 Ir1 N1 107.65(8) . . ?
N2 Ir1 N1 76.98(9) . . ?
N3 Ir1 N1 151.84(8) . . ?
C9 N1 C1 114.7(2) . . ?
C9 N1 Ir1 115.33(18) . . ?
C1 N1 Ir1 129.42(16) . . ?
C11 N2 C15 121.3(2) . . ?
C11 N2 Ir1 119.78(17) . . ?
C15 N2 Ir1 118.74(17) . . ?
C16 N3 C18 117.7(2) . . ?
C16 N3 Ir1 117.63(17) . . ?
C18 N3 Ir1 124.27(17) . . ?
Ir1 N4 Ir1 167.25(17) . 2_556 ?
C2 C1 C7 121.7(3) . . ?
C2 C1 N1 120.5(3) . . ?
C7 C1 N1 117.5(2) . . ?
C1 C2 C4 117.7(3) . . ?
C1 C2 C3 120.5(3) . . ?
C4 C2 C3 121.8(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C2 C4 H4 119.3 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C1 118.4(3) . . ?
C6 C7 C8 120.8(3) . . ?
C1 C7 C8 120.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C11 115.7(2) . . ?
N1 C9 C10 123.0(3) . . ?
C11 C9 C10 121.3(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 119.7(3) . . ?
N2 C11 C9 111.4(2) . . ?
C12 C11 C9 128.8(2) . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N2 C15 C14 119.9(2) . . ?
N2 C15 C16 111.5(2) . . ?
C14 C15 C16 128.5(3) . . ?
N3 C16 C15 114.2(2) . . ?
N3 C16 C17 123.3(3) . . ?
C15 C16 C17 122.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C18 C19 122.8(2) . . ?
C24 C18 N3 119.1(2) . . ?
C19 C18 N3 118.0(2) . . ?
C21 C19 C18 117.5(3) . . ?
C21 C19 C20 122.0(3) . . ?
C18 C19 C20 120.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C19 121.1(3) . . ?
C22 C21 H21 119.4 . . ?
C19 C21 H21 119.4 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C18 C24 C23 117.5(3) . . ?
C18 C24 C25 121.3(2) . . ?
C23 C24 C25 121.2(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 S1 O1 114.0(4) . . ?
O2 S1 O3 116.0(3) . . ?
O1 S1 O3 114.9(4) . . ?
O2 S1 C30 102.6(4) . . ?
O1 S1 C30 103.9(4) . . ?
O3 S1 C30 103.1(3) . . ?
F2 C30 F3 106.2(7) . . ?
F2 C30 F1 108.9(8) . . ?
F3 C30 F1 105.6(6) . . ?
F2 C30 S1 112.1(5) . . ?
F3 C30 S1 112.6(6) . . ?
F1 C30 S1 111.2(6) . . ?
C44 O4 C41 107.7(14) . . ?
O4 C41 C42 107.3(17) . . ?
O4 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O4 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 103.9(15) . . ?
C41 C42 H42A 111.0 . . ?
C43 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C42 C43 C44 102.3(12) . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
C44 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
O4 C44 C43 108.1(13) . . ?
O4 C44 H44A 110.1 . . ?
C43 C44 H44A 110.1 . . ?
O4 C44 H44B 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C51 O5 C51 113.1(18) 2 . ?
O5 C51 C52 112.2(16) . . ?
O5 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
O5 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

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
N4 Ir1 N1 C9 -159.97(18) . . . . ?
N2 Ir1 N1 C9 6.07(18) . . . . ?
N3 Ir1 N1 C9 29.5(3) . . . . ?
N4 Ir1 N1 C1 29.0(2) . . . . ?
N2 Ir1 N1 C1 -165.0(2) . . . . ?
N3 Ir1 N1 C1 -141.6(2) . . . . ?
N4 Ir1 N2 C11 102.2(4) . . . . ?
N3 Ir1 N2 C11 -177.45(19) . . . . ?
N1 Ir1 N2 C11 -8.54(18) . . . . ?
N4 Ir1 N2 C15 -72.5(4) . . . . ?
N3 Ir1 N2 C15 7.81(18) . . . . ?
N1 Ir1 N2 C15 176.72(19) . . . . ?
N4 Ir1 N3 C16 162.5(2) . . . . ?
N2 Ir1 N3 C16 -3.24(19) . . . . ?
N1 Ir1 N3 C16 -26.6(3) . . . . ?
N4 Ir1 N3 C18 -24.9(2) . . . . ?
N2 Ir1 N3 C18 169.4(2) . . . . ?
N1 Ir1 N3 C18 146.0(2) . . . . ?
N2 Ir1 N4 Ir1 -53.5(4) . . . 2_556 ?
N3 Ir1 N4 Ir1 -131.00(6) . . . 2_556 ?
N1 Ir1 N4 Ir1 53.50(7) . . . 2_556 ?
C9 N1 C1 C2 95.4(3) . . . . ?
Ir1 N1 C1 C2 -93.5(3) . . . . ?
C9 N1 C1 C7 -78.6(3) . . . . ?
Ir1 N1 C1 C7 92.5(3) . . . . ?
C7 C1 C2 C4 1.9(4) . . . . ?
N1 C1 C2 C4 -171.9(2) . . . . ?
C7 C1 C2 C3 -177.9(3) . . . . ?
N1 C1 C2 C3 8.4(4) . . . . ?
C1 C2 C4 C5 -0.6(4) . . . . ?
C3 C2 C4 C5 179.2(3) . . . . ?
C2 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C5 C6 C7 C1 0.7(4) . . . . ?
C5 C6 C7 C8 -178.1(3) . . . . ?
C2 C1 C7 C6 -1.9(4) . . . . ?
N1 C1 C7 C6 172.0(2) . . . . ?
C2 C1 C7 C8 176.8(3) . . . . ?
N1 C1 C7 C8 -9.3(4) . . . . ?
C1 N1 C9 C11 169.3(2) . . . . ?
Ir1 N1 C9 C11 -3.1(3) . . . . ?
C1 N1 C9 C10 -7.4(4) . . . . ?
Ir1 N1 C9 C10 -179.8(2) . . . . ?
C15 N2 C11 C12 2.6(4) . . . . ?
Ir1 N2 C11 C12 -172.04(18) . . . . ?
C15 N2 C11 C9 -176.1(2) . . . . ?
Ir1 N2 C11 C9 9.3(3) . . . . ?
N1 C9 C11 N2 -3.6(3) . . . . ?
C10 C9 C11 N2 173.2(2) . . . . ?
N1 C9 C11 C12 177.9(2) . . . . ?
C10 C9 C11 C12 -5.3(4) . . . . ?
N2 C11 C12 C13 -0.6(4) . . . . ?
C9 C11 C12 C13 177.8(3) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C11 N2 C15 C14 -2.5(4) . . . . ?
Ir1 N2 C15 C14 172.2(2) . . . . ?
C11 N2 C15 C16 174.7(2) . . . . ?
Ir1 N2 C15 C16 -10.7(3) . . . . ?
C13 C14 C15 N2 0.4(4) . . . . ?
C13 C14 C15 C16 -176.2(3) . . . . ?
C18 N3 C16 C15 -174.6(2) . . . . ?
Ir1 N3 C16 C15 -1.5(3) . . . . ?
C18 N3 C16 C17 -1.6(4) . . . . ?
Ir1 N3 C16 C17 171.5(2) . . . . ?
N2 C15 C16 N3 7.5(3) . . . . ?
C14 C15 C16 N3 -175.6(3) . . . . ?
N2 C15 C16 C17 -165.6(3) . . . . ?
C14 C15 C16 C17 11.3(5) . . . . ?
C16 N3 C18 C24 95.3(3) . . . . ?
Ir1 N3 C18 C24 -77.3(3) . . . . ?
C16 N3 C18 C19 -82.1(3) . . . . ?
Ir1 N3 C18 C19 105.3(3) . . . . ?
C24 C18 C19 C21 2.2(4) . . . . ?
N3 C18 C19 C21 179.5(3) . . . . ?
C24 C18 C19 C20 -175.4(3) . . . . ?
N3 C18 C19 C20 1.9(4) . . . . ?
C18 C19 C21 C22 -1.1(5) . . . . ?
C20 C19 C21 C22 176.4(3) . . . . ?
C19 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C19 C18 C24 C23 -1.2(4) . . . . ?
N3 C18 C24 C23 -178.5(3) . . . . ?
C19 C18 C24 C25 176.8(3) . . . . ?
N3 C18 C24 C25 -0.5(4) . . . . ?
C22 C23 C24 C18 -0.9(5) . . . . ?
C22 C23 C24 C25 -178.9(3) . . . . ?
O2 S1 C30 F2 -55.8(6) . . . . ?
O1 S1 C30 F2 -174.8(6) . . . . ?
O3 S1 C30 F2 65.1(6) . . . . ?
O2 S1 C30 F3 63.8(7) . . . . ?
O1 S1 C30 F3 -55.2(7) . . . . ?
O3 S1 C30 F3 -175.3(6) . . . . ?
O2 S1 C30 F1 -177.9(6) . . . . ?
O1 S1 C30 F1 63.1(7) . . . . ?
O3 S1 C30 F1 -57.0(7) . . . . ?
C44 O4 C41 C42 27(2) . . . . ?
O4 C41 C42 C43 -34(2) . . . . ?
C41 C42 C43 C44 26.7(18) . . . . ?
C41 O4 C44 C43 -8.9(18) . . . . ?
C42 C43 C44 O4 -11.4(17) . . . . ?
C51 O5 C51 C52 -179.2(19) 2 . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        32.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.511
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 1002263'
#######################################################################
#
#                 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_2211

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 [Ir(Me4N3)NIr(Me4N3)]OTf 
;
_chemical_name_common            '[Ir(C25H27N3)N3Ir(C25H27N3)]CF3SO3*C7H8'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C50 H54 Ir2 N7, C4 H8 O1, Na1'
_chemical_formula_sum            'C54 H62 Ir2 N7 Na1 O1'
_chemical_formula_weight         1232.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.69290(10)
_cell_length_b                   26.4273(2)
_cell_length_c                   16.81080(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3510(10)
_cell_angle_gamma                90.00
_cell_volume                     4736.78(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11211
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.88
_exptl_absorpt_coefficient_mu    5.670
_exptl_absorpt_correction_T_max  0.8483
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
Crystals were obtained from reaction solution after three hours 
;
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62794
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?

_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'incoatec microfocus'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                9875
_reflns_number_total             11211
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT (Bruker AXS, 2008)'
_computing_data_collection       'SMART (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997-2005 Glasgow)'
_computing_publication_material  ?

_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         11211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0169P)²+6.9336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0489
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3A(0.041) H3B(0.041) H3C(0.041) H4(0.033) H5(0.036) H6(0.034)
 H8A(0.041) H8B(0.041) H8C(0.041) H10A(0.044) H10B(0.044) H10C(0.044)
 H12(0.027) H13(0.027) H14(0.026) H17A(0.035) H17B(0.035) H17C(0.035)
 H20A(0.037) H20B(0.037) H20C(0.037) H21(0.034) H22(0.039) H23(0.036)
 H25A(0.045) H25B(0.045) H25C(0.045) H28A(0.049) H28B(0.049) H28C(0.049)
 H29(0.036) H30(0.04) H31(0.038) H33A(0.05) H33B(0.05) H33C(0.05) H35A(0.045)
 H35B(0.045) H35C(0.045) H37(0.029) H38(0.032) H39(0.028) H42A(0.04) H42B(0.04)
 H42C(0.04) H45A(0.035) H45B(0.035) H45C(0.035) H46(0.033) H47(0.039)
 H48(0.038) H50A(0.05) H50B(0.05) H50C(0.05) H51A(0.044) H51B(0.044)
 H52A(0.052) H52B(0.052) H53A(0.05) H53B(0.05) H54A(0.04) H54B(0.04)
 Fixed X: H3A(0.4644) H3B(0.5594) H3C(0.4783) H4(0.7581) H5(0.9103) H6(0.8656)
 H8A(0.6125) H8B(0.6046) H8C(0.7325) H10A(0.4649) H10B(0.3221) H10C(0.4227)
 H12(0.1679) H13(0.0154) H14(0.0429) H17A(0.1604) H17B(0.2279) H17C(0.102)
 H20A(0.5508) H20B(0.4336) H20C(0.5655) H21(0.5813) H22(0.5355) H23(0.4197)
 H25A(0.3116) H25B(0.2258) H25C(0.345) H28A(0.2367) H28B(0.3543) H28C(0.3559)
 H29(0.2121) H30(0.2878) H31(0.4994) H33A(0.7072) H33B(0.7103) H33C(0.7396)
 H35A(0.6139) H35B(0.5002) H35C(0.6178) H37(0.8142) H38(1.006) H39(1.0735)
 H42A(1.0443) H42B(1.0993) H42C(1.1198) H45A(0.771) H45B(0.8433) H45C(0.7039)
 H46(0.8007) H47(0.8689) H48(0.9469) H50A(1.0376) H50B(0.9776) H50C(0.8992)
 H51A(0.5563) H51B(0.6458) H52A(0.68) H52B(0.7961) H53A(0.8649) H53B(0.7425)
 H54A(0.7846) H54B(0.6479)
 Fixed Y: H3A(0.4641) H3B(0.4191) H3C(0.4247) H4(0.4635) H5(0.5129) H6(0.5588)
 H8A(0.5955) H8B(0.5464) H8C(0.5751) H10A(0.564) H10B(0.5756) H10C(0.6019)
 H12(0.5782) H13(0.558) H14(0.4897) H17A(0.3724) H17B(0.4118) H17C(0.4263)
 H20A(0.4527) H20B(0.4555) H20C(0.4418) H21(0.3552) H22(0.2712) H23(0.2472)
 H25A(0.2659) H25B(0.3133) H25C(0.3174) H28A(0.3392) H28B(0.363) H28C(0.3527)
 H29(0.2547) H30(0.1748) H31(0.1585) H33A(0.1843) H33B(0.221) H33C(0.2416)
 H35A(0.2584) H35B(0.2959) H35C(0.3089) H37(0.3449) H38(0.3835) H39(0.4094)
 H42A(0.4525) H42B(0.3982) H42C(0.4254) H45A(0.4938) H45B(0.4836) H45C(0.4657)
 H46(0.4362) H47(0.3601) H48(0.2997) H50A(0.3079) H50B(0.2662) H50C(0.2902)
 H51A(0.2142) H51B(0.2444) H52A(0.149) H52B(0.1846) H53A(0.1685) H53B(0.1372)
 H54A(0.2261) H54B(0.2038)
 Fixed Z: H3A(0.4564) H3B(0.4691) H3C(0.3879) H4(0.4883) H5(0.4377) H6(0.3221)
 H8A(0.2394) H8B(0.1871) H8C(0.202) H10A(0.3848) H10B(0.3654) H10C(0.3163)
 H12(0.2511) H13(0.1509) H14(0.0676) H17A(0.0054) H17B(-0.0464) H17C(-0.01)
 H20A(0.0235) H20B(-0.0382) H20C(-0.067) H21(-0.1008) H22(-0.082) H23(0.0216)
 H25A(0.1378) H25B(0.1206) H25C(0.1806) H28A(0.353) H28B(0.3171) H28C(0.409)
 H29(0.3139) H30(0.2951) H31(0.3194) H33A(0.3514) H33B(0.4247) H33C(0.3407)
 H35A(0.5208) H35B(0.5121) H35C(0.5699) H37(0.583) H38(0.5761) H39(0.4545)
 H42A(0.2564) H42B(0.2451) H42C(0.3278) H45A(0.1033) H45B(0.1864) H45C(0.1703)
 H46(-0.0007) H47(-0.0465) H48(0.0421) H50A(0.2302) H50B(0.1728) H50C(0.2383)
 H51A(0.1504) H51B(0.2125) H52A(0.1926) H52B(0.2148) H53A(0.0957) H53B(0.0707)
 H54A(0.0089) H54B(0.0101)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.448644(10) 0.437514(4) 0.197858(6) 0.01464(3) Uani 1 1 d . A 1
Ir2 Ir 0.688674(10) 0.359869(4) 0.298349(7) 0.01544(3) Uani 1 1 d . A 1
N1 N 0.4827(2) 0.49325(9) 0.28047(14) 0.0186(5) Uani 1 1 d . A 1
N2 N 0.3051(2) 0.48155(9) 0.17731(14) 0.0170(5) Uani 1 1 d . A 1
N3 N 0.3624(2) 0.40589(9) 0.09963(14) 0.0161(5) Uani 1 1 d . A 1
N4 N 0.5685(2) 0.39006(9) 0.23019(14) 0.0167(5) Uani 1 1 d . A 1
N5 N 0.5947(2) 0.31931(9) 0.37684(15) 0.0187(5) Uani 1 1 d . A 1
N6 N 0.8075(2) 0.35944(9) 0.39100(15) 0.0188(5) Uani 1 1 d . A 1
N7 N 0.8462(2) 0.38702(9) 0.25395(14) 0.0181(5) Uani 1 1 d . A 1
O1 O 0.6926(2) 0.25146(9) 0.10027(14) 0.0319(5) Uani 1 1 d . B 1
C1 C 0.5994(3) 0.50121(11) 0.32730(17) 0.0201(6) Uani 1 1 d . A 1
C2 C 0.6232(3) 0.47486(11) 0.39900(18) 0.0228(6) Uani 1 1 d . A 1
C3 C 0.5222(3) 0.44279(12) 0.43101(19) 0.0271(7) Uani 1 1 d . A 1
H3A H 0.4644 0.4641 0.4564 0.041 Uiso 1 1 calc R A 1
H3B H 0.5594 0.4191 0.4691 0.041 Uiso 1 1 calc R A 1
H3C H 0.4783 0.4247 0.3879 0.041 Uiso 1 1 calc R A 1
C4 C 0.7407(3) 0.48042(12) 0.44021(19) 0.0273(7) Uani 1 1 d . A 1
H4 H 0.7581 0.4635 0.4883 0.033 Uiso 1 1 calc R A 1
C5 C 0.8312(3) 0.51067(12) 0.4107(2) 0.0302(8) Uani 1 1 d . A 1
H5 H 0.9103 0.5129 0.4377 0.036 Uiso 1 1 calc R A 1
C6 C 0.8046(3) 0.53780(12) 0.3409(2) 0.0280(7) Uani 1 1 d . A 1
H6 H 0.8656 0.5588 0.3221 0.034 Uiso 1 1 calc R A 1
C7 C 0.6877(3) 0.53400(12) 0.29857(18) 0.0225(6) Uani 1 1 d . A 1
C8 C 0.6565(3) 0.56563(12) 0.22511(19) 0.0272(7) Uani 1 1 d . A 1
H8A H 0.6125 0.5955 0.2394 0.041 Uiso 1 1 calc R A 1
H8B H 0.6046 0.5464 0.1871 0.041 Uiso 1 1 calc R A 1
H8C H 0.7325 0.5751 0.2020 0.041 Uiso 1 1 calc R A 1
C9 C 0.3927(3) 0.52841(11) 0.28432(18) 0.0212(6) Uani 1 1 d . A 1
C10 C 0.4014(3) 0.57138(12) 0.3430(2) 0.0296(7) Uani 1 1 d . A 1
H10A H 0.4649 0.5640 0.3848 0.044 Uiso 1 1 calc R A 1
H10B H 0.3221 0.5756 0.3654 0.044 Uiso 1 1 calc R A 1
H10C H 0.4227 0.6019 0.3163 0.044 Uiso 1 1 calc R A 1
C11 C 0.2883(3) 0.52228(11) 0.22800(18) 0.0196(6) Uani 1 1 d . A 1
C12 C 0.1796(3) 0.55085(11) 0.21775(19) 0.0225(6) Uani 1 1 d . A 1
H12 H 0.1679 0.5782 0.2511 0.027 Uiso 1 1 calc R A 1
C13 C 0.0881(3) 0.53866(11) 0.15759(19) 0.0228(6) Uani 1 1 d . A 1
H13 H 0.0154 0.5580 0.1509 0.027 Uiso 1 1 calc R A 1
C14 C 0.1049(3) 0.49776(11) 0.10736(18) 0.0218(6) Uani 1 1 d . A 1
H14 H 0.0429 0.4897 0.0676 0.026 Uiso 1 1 calc R A 1
C15 C 0.2138(3) 0.46892(11) 0.11634(17) 0.0170(6) Uani 1 1 d . A 1
C16 C 0.2512(3) 0.42697(11) 0.07212(17) 0.0167(6) Uani 1 1 d . A 1
C17 C 0.1789(3) 0.40765(12) -0.00127(18) 0.0232(6) Uani 1 1 d . A 1
H17A H 0.1604 0.3724 0.0054 0.035 Uiso 1 1 calc R A 1
H17B H 0.2279 0.4118 -0.0464 0.035 Uiso 1 1 calc R A 1
H17C H 0.1020 0.4263 -0.0100 0.035 Uiso 1 1 calc R A 1
C18 C 0.4127(3) 0.36816(11) 0.05045(17) 0.0177(6) Uani 1 1 d . A 1
C19 C 0.4856(3) 0.38287(12) -0.01104(18) 0.0211(6) Uani 1 1 d . A 1
C20 C 0.5112(3) 0.43827(12) -0.02440(19) 0.0247(7) Uani 1 1 d . A 1
H20A H 0.5508 0.4527 0.0235 0.037 Uiso 1 1 calc R A 1
H20B H 0.4336 0.4555 -0.0382 0.037 Uiso 1 1 calc R A 1
H20C H 0.5655 0.4418 -0.0670 0.037 Uiso 1 1 calc R A 1
C21 C 0.5321(3) 0.34584(13) -0.0599(2) 0.0287(7) Uani 1 1 d . A 1
H21 H 0.5813 0.3552 -0.1008 0.034 Uiso 1 1 calc R A 1
C22 C 0.5059(3) 0.29557(13) -0.0483(2) 0.0325(8) Uani 1 1 d . A 1
H22 H 0.5355 0.2712 -0.0820 0.039 Uiso 1 1 calc R A 1
C23 C 0.4356(3) 0.28136(12) 0.0137(2) 0.0301(7) Uani 1 1 d . A 1
H23 H 0.4197 0.2472 0.0216 0.036 Uiso 1 1 calc R A 1
C24 C 0.3879(3) 0.31692(11) 0.06459(18) 0.0217(6) Uani 1 1 d . A 1
C25 C 0.3106(3) 0.30203(13) 0.1320(2) 0.0299(7) Uani 1 1 d . A 1
H25A H 0.3116 0.2659 0.1378 0.045 Uiso 1 1 calc R A 1
H25B H 0.2258 0.3133 0.1206 0.045 Uiso 1 1 calc R A 1
H25C H 0.3450 0.3174 0.1806 0.045 Uiso 1 1 calc R A 1
C26 C 0.5067(3) 0.27912(12) 0.35683(17) 0.0218(6) Uani 1 1 d . A 1
C27 C 0.3781(3) 0.28891(13) 0.34485(19) 0.0262(7) Uani 1 1 d . A 1
C28 C 0.3267(3) 0.34059(13) 0.3571(2) 0.0325(8) Uani 1 1 d . A 1
H28A H 0.2367 0.3392 0.3530 0.049 Uiso 1 1 calc R A 1
H28B H 0.3543 0.3630 0.3171 0.049 Uiso 1 1 calc R A 1
H28C H 0.3559 0.3527 0.4090 0.049 Uiso 1 1 calc R A 1
C29 C 0.2979(3) 0.24867(13) 0.32209(19) 0.0302(8) Uani 1 1 d . A 1
H29 H 0.2121 0.2547 0.3139 0.036 Uiso 1 1 calc R A 1
C30 C 0.3425(3) 0.20079(13) 0.3116(2) 0.0330(8) Uani 1 1 d . A 1
H30 H 0.2878 0.1748 0.2951 0.040 Uiso 1 1 calc R A 1
C31 C 0.4694(3) 0.19118(13) 0.3259(2) 0.0314(8) Uani 1 1 d . A 1
H31 H 0.4994 0.1585 0.3194 0.038 Uiso 1 1 calc R A 1
C32 C 0.5528(3) 0.22966(12) 0.34967(19) 0.0271(7) Uani 1 1 d . A 1
C33 C 0.6899(3) 0.21809(13) 0.3683(2) 0.0336(8) Uani 1 1 d . A 1
H33A H 0.7072 0.1843 0.3514 0.050 Uiso 1 1 calc R A 1
H33B H 0.7103 0.2210 0.4247 0.050 Uiso 1 1 calc R A 1
H33C H 0.7396 0.2416 0.3407 0.050 Uiso 1 1 calc R A 1
C34 C 0.6485(3) 0.31983(11) 0.45342(18) 0.0204(6) Uani 1 1 d . A 1
C35 C 0.5899(3) 0.29337(13) 0.52003(19) 0.0300(7) Uani 1 1 d . A 1
H35A H 0.6139 0.2584 0.5208 0.045 Uiso 1 1 calc R A 1
H35B H 0.5002 0.2959 0.5121 0.045 Uiso 1 1 calc R A 1
H35C H 0.6178 0.3089 0.5699 0.045 Uiso 1 1 calc R A 1
C36 C 0.7643(3) 0.34457(11) 0.46372(18) 0.0198(6) Uani 1 1 d . A 1
C37 C 0.8408(3) 0.35434(11) 0.53371(19) 0.0238(7) Uani 1 1 d . A 1
H37 H 0.8142 0.3449 0.5830 0.029 Uiso 1 1 calc R A 1
C38 C 0.9553(3) 0.37788(12) 0.5295(2) 0.0268(7) Uani 1 1 d . A 1
H38 H 1.0060 0.3835 0.5761 0.032 Uiso 1 1 calc R A 1
C39 C 0.9964(3) 0.39338(11) 0.45641(19) 0.0235(7) Uani 1 1 d . A 1
H39 H 1.0735 0.4094 0.4545 0.028 Uiso 1 1 calc R A 1
C40 C 0.9215(3) 0.38474(11) 0.38662(18) 0.0200(6) Uani 1 1 d . A 1
C41 C 0.9429(3) 0.39753(11) 0.30703(18) 0.0196(6) Uani 1 1 d . A 1
C42 C 1.0624(3) 0.42048(12) 0.2818(2) 0.0264(7) Uani 1 1 d . A 1
H42A H 1.0443 0.4525 0.2564 0.040 Uiso 1 1 calc R A 1
H42B H 1.0993 0.3982 0.2451 0.040 Uiso 1 1 calc R A 1
H42C H 1.1198 0.4254 0.3278 0.040 Uiso 1 1 calc R A 1
C43 C 0.8656(3) 0.38248(11) 0.17087(18) 0.0192(6) Uani 1 1 d . A 1
C44 C 0.8263(3) 0.42097(12) 0.11714(18) 0.0212(6) Uani 1 1 d . A 1
C45 C 0.7822(3) 0.47042(11) 0.14693(19) 0.0236(7) Uani 1 1 d . A 1
H45A H 0.7710 0.4938 0.1033 0.035 Uiso 1 1 calc R A 1
H45B H 0.8433 0.4836 0.1864 0.035 Uiso 1 1 calc R A 1
H45C H 0.7039 0.4657 0.1703 0.035 Uiso 1 1 calc R A 1
C46 C 0.8285(3) 0.41141(13) 0.03566(19) 0.0274(7) Uani 1 1 d . A 1
H46 H 0.8007 0.4362 -0.0007 0.033 Uiso 1 1 calc R A 1
C47 C 0.8707(3) 0.36616(14) 0.0080(2) 0.0325(8) Uani 1 1 d . A 1
H47 H 0.8689 0.3601 -0.0465 0.039 Uiso 1 1 calc R A 1
C48 C 0.9156(3) 0.32975(13) 0.0614(2) 0.0319(8) Uani 1 1 d . A 1
H48 H 0.9469 0.2997 0.0421 0.038 Uiso 1 1 calc R A 1
C49 C 0.9154(3) 0.33688(12) 0.1437(2) 0.0259(7) Uani 1 1 d . A 1
C50 C 0.9616(3) 0.29671(12) 0.2014(2) 0.0332(8) Uani 1 1 d . A 1
H50A H 1.0376 0.3079 0.2302 0.050 Uiso 1 1 calc R A 1
H50B H 0.9776 0.2662 0.1728 0.050 Uiso 1 1 calc R A 1
H50C H 0.8992 0.2902 0.2383 0.050 Uiso 1 1 calc R A 1
C51 C 0.6425(4) 0.22409(14) 0.1643(2) 0.0367(8) Uani 1 1 d . B 1
H51A H 0.5563 0.2142 0.1504 0.044 Uiso 1 1 calc R B 1
H51B H 0.6458 0.2444 0.2125 0.044 Uiso 1 1 calc R B 1
C52 C 0.7267(4) 0.17806(14) 0.1755(2) 0.0434(10) Uani 1 1 d . B 1
H52A H 0.6800 0.1490 0.1926 0.052 Uiso 1 1 calc R B 1
H52B H 0.7961 0.1846 0.2148 0.052 Uiso 1 1 calc R B 1
C53 C 0.7740(4) 0.16900(14) 0.0929(2) 0.0413(9) Uani 1 1 d . B 1
H53A H 0.8649 0.1685 0.0957 0.050 Uiso 1 1 calc R B 1
H53B H 0.7425 0.1372 0.0707 0.050 Uiso 1 1 calc R B 1
C54 C 0.7224(3) 0.21358(13) 0.0431(2) 0.0334(8) Uani 1 1 d . B 1
H54A H 0.7846 0.2261 0.0089 0.040 Uiso 1 1 calc R B 1
H54B H 0.6479 0.2038 0.0101 0.040 Uiso 1 1 calc R B 1
Na1 Na 0.64643(11) 0.33604(5) 0.11373(7) 0.0240(3) Uani 1 1 d . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.038(2) . ?
Ir1 N2 1.937(2) . ?
Ir1 N3 2.011(2) . ?
Ir1 N4 1.845(2) . ?
Ir2 N4 1.838(2) . ?
Ir2 N5 2.025(2) . ?
Ir2 N6 1.934(2) . ?
Ir2 N7 2.025(2) . ?
N1 C1 1.440(4) . ?
N1 C9 1.343(4) . ?
N2 C11 1.393(4) . ?
N2 C15 1.401(4) . ?
N3 C16 1.362(3) . ?
N3 C18 1.426(4) . ?
N5 C26 1.442(4) . ?
N5 C34 1.370(4) . ?
N6 C36 1.396(4) . ?
N6 C40 1.397(4) . ?
N7 C41 1.342(4) . ?
N7 C43 1.432(4) . ?
O1 C51 1.434(4) . ?
O1 C54 1.440(4) . ?
C1 C2 1.399(4) . ?
C1 C7 1.395(4) . ?
C2 C3 1.504(5) . ?
C2 C4 1.396(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(4) . ?
C7 C8 1.508(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.502(4) . ?
C9 C11 1.417(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(4) . ?
C15 C16 1.410(4) . ?
C16 C17 1.495(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.396(4) . ?
C18 C24 1.403(4) . ?
C19 C20 1.509(4) . ?
C19 C21 1.394(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.375(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(4) . ?
C24 C25 1.505(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.399(4) . ?
C26 C32 1.405(4) . ?
C27 C28 1.492(5) . ?
C27 C29 1.401(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.369(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(5) . ?
C32 C33 1.507(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.497(4) . ?
C34 C36 1.399(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.405(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.397(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(4) . ?
C40 C41 1.415(4) . ?
C41 C42 1.504(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.403(4) . ?
C43 C49 1.408(4) . ?
C44 C45 1.489(4) . ?
C44 C46 1.395(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.372(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.397(5) . ?
C49 C50 1.496(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.517(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.531(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.525(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N1 77.61(10) . . ?
N2 Ir1 N3 78.20(10) . . ?
N3 Ir1 N1 155.08(9) . . ?
N4 Ir1 N1 101.90(10) . . ?
N4 Ir1 N2 169.89(10) . . ?
N4 Ir1 N3 102.96(10) . . ?
N4 Ir2 N5 106.14(10) . . ?
N4 Ir2 N6 152.90(10) . . ?
N4 Ir2 N7 100.27(10) . . ?
N5 Ir2 N7 153.57(9) . . ?
N6 Ir2 N5 78.47(10) . . ?
N6 Ir2 N7 77.57(10) . . ?
C1 N1 Ir1 125.51(18) . . ?
C9 N1 Ir1 116.18(19) . . ?
C9 N1 C1 117.9(2) . . ?
C11 N2 Ir1 119.51(19) . . ?
C11 N2 C15 121.1(2) . . ?
C15 N2 Ir1 119.09(19) . . ?
C16 N3 Ir1 116.29(19) . . ?
C16 N3 C18 116.5(2) . . ?
C18 N3 Ir1 126.68(18) . . ?
Ir2 N4 Ir1 156.34(14) . . ?
C26 N5 Ir2 125.81(19) . . ?
C34 N5 Ir2 114.42(19) . . ?
C34 N5 C26 116.5(2) . . ?
C36 N6 Ir2 117.79(19) . . ?
C36 N6 C40 121.9(2) . . ?
C40 N6 Ir2 118.50(19) . . ?
C41 N7 Ir2 116.6(2) . . ?
C41 N7 C43 120.3(2) . . ?
C43 N7 Ir2 121.01(18) . . ?
C51 O1 C54 105.3(3) . . ?
C2 C1 N1 119.5(3) . . ?
C7 C1 N1 118.9(3) . . ?
C7 C1 C2 121.6(3) . . ?
C1 C2 C3 120.0(3) . . ?
C4 C2 C1 118.3(3) . . ?
C4 C2 C3 121.7(3) . . ?
C2 C4 H4 119.5 . . ?
C5 C4 C2 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C1 C7 C6 118.2(3) . . ?
C1 C7 C8 121.0(3) . . ?
C6 C7 C8 120.8(3) . . ?
N1 C9 C10 123.1(3) . . ?
N1 C9 C11 114.8(3) . . ?
C11 C9 C10 122.1(3) . . ?
N2 C11 C9 111.4(2) . . ?
C12 C11 N2 119.4(3) . . ?
C12 C11 C9 129.2(3) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
N2 C15 C16 111.3(2) . . ?
C14 C15 N2 118.7(3) . . ?
C14 C15 C16 130.0(3) . . ?
N3 C16 C15 114.7(2) . . ?
N3 C16 C17 121.6(3) . . ?
C15 C16 C17 123.7(3) . . ?
C19 C18 N3 119.4(3) . . ?
C19 C18 C24 121.1(3) . . ?
C24 C18 N3 119.5(3) . . ?
C18 C19 C20 119.9(3) . . ?
C21 C19 C18 119.0(3) . . ?
C21 C19 C20 121.1(3) . . ?
C19 C21 H21 119.7 . . ?
C22 C21 C19 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.7(3) . . ?
C24 C23 H23 119.2 . . ?
C18 C24 C25 120.1(3) . . ?
C23 C24 C18 117.7(3) . . ?
C23 C24 C25 122.2(3) . . ?
C27 C26 N5 120.9(3) . . ?
C27 C26 C32 120.5(3) . . ?
C32 C26 N5 118.6(3) . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 C29 118.3(3) . . ?
C29 C27 C28 120.5(3) . . ?
C27 C29 H29 119.2 . . ?
C30 C29 C27 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C26 C32 C33 120.8(3) . . ?
C31 C32 C26 118.9(3) . . ?
C31 C32 C33 120.2(3) . . ?
N5 C34 C35 121.9(3) . . ?
N5 C34 C36 115.2(3) . . ?
C36 C34 C35 122.9(3) . . ?
N6 C36 C34 111.8(3) . . ?
N6 C36 C37 118.1(3) . . ?
C34 C36 C37 130.0(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(3) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.2 . . ?
N6 C40 C41 111.6(3) . . ?
C39 C40 N6 118.9(3) . . ?
C39 C40 C41 129.4(3) . . ?
N7 C41 C40 114.0(3) . . ?
N7 C41 C42 121.6(3) . . ?
C40 C41 C42 124.4(3) . . ?
C44 C43 N7 120.6(3) . . ?
C44 C43 C49 120.9(3) . . ?
C49 C43 N7 118.3(3) . . ?
C43 C44 C45 120.4(3) . . ?
C46 C44 C43 118.3(3) . . ?
C46 C44 C45 121.2(3) . . ?
C44 C46 H46 119.3 . . ?
C47 C46 C44 121.4(3) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.7(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.6(3) . . ?
C49 C48 H48 119.2 . . ?
C43 C49 C50 120.8(3) . . ?
C48 C49 C43 117.7(3) . . ?
C48 C49 C50 121.4(3) . . ?
O1 C51 H51A 110.9 . . ?
O1 C51 H51B 110.9 . . ?
O1 C51 C52 104.2(3) . . ?
H51A C51 H51B 108.9 . . ?
C52 C51 H51A 110.9 . . ?
C52 C51 H51B 110.9 . . ?
C51 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C51 C52 C53 104.3(3) . . ?
H52A C52 H52B 108.9 . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
C52 C53 H53A 110.9 . . ?
C52 C53 H53B 110.9 . . ?
H53A C53 H53B 108.9 . . ?
C54 C53 C52 104.3(3) . . ?
C54 C53 H53A 110.9 . . ?
C54 C53 H53B 110.9 . . ?
O1 C54 C53 105.0(3) . . ?
O1 C54 H54A 110.7 . . ?
O1 C54 H54B 110.7 . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?

_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_max 0.980
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.107
_database_code_depnum_ccdc_archive 'CCDC 1002264'
#######################################################################
#
#                 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_p21c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H62 F3 Ir2 N9 O3 S'
_chemical_formula_weight         1406.63

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

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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                   18.049(3)
_cell_length_b                   15.450(3)
_cell_length_c                   20.890(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.103(3)
_cell_angle_gamma                90.00
_cell_volume                     5780.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2776
_exptl_absorpt_coefficient_mu    4.696
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61202
_diffrn_reflns_av_R_equivalents  0.1442
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11346
_reflns_number_gt                6968
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0255P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11346
_refine_ls_number_parameters     696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_restrained_S_all      0.877
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.32662(2) 0.06702(2) 0.159627(18) 0.03197(11) Uani 1 1 d . . .
Ir2 Ir 0.01016(2) 0.20430(2) 0.160557(16) 0.02279(9) Uani 1 1 d . . .
N1 N 0.3609(4) 0.1454(4) 0.2317(3) 0.0299(18) Uani 1 1 d . . .
N2 N 0.4244(4) 0.0289(4) 0.1798(3) 0.0314(19) Uani 1 1 d . . .
N3 N 0.3308(4) -0.0251(5) 0.0934(3) 0.0354(19) Uani 1 1 d . . .
N4 N 0.2229(5) 0.1055(5) 0.1419(4) 0.045(2) Uani 1 1 d . . .
N5 N 0.1688(5) 0.1370(5) 0.1611(4) 0.0346(19) Uani 1 1 d . . .
N6 N 0.1151(5) 0.1673(5) 0.1788(3) 0.035(2) Uani 1 1 d . . .
N7 N 0.0151(4) 0.2720(4) 0.0801(3) 0.0231(17) Uani 1 1 d . . .
N8 N -0.0896(4) 0.2371(4) 0.1414(3) 0.0237(17) Uani 1 1 d . . .
N9 N -0.0339(4) 0.1472(4) 0.2332(3) 0.0230(17) Uani 1 1 d . . .
F1 F -0.3254(4) 0.0169(4) 0.4870(3) 0.087(2) Uani 1 1 d . . .
F2 F -0.3606(3) 0.1468(4) 0.4891(3) 0.0663(18) Uani 1 1 d . . .
F3 F -0.4247(4) 0.0566(4) 0.4264(3) 0.074(2) Uani 1 1 d . . .
O1 O -0.2985(4) 0.0281(5) 0.3506(3) 0.058(2) Uani 1 1 d . . .
O2 O -0.2286(4) 0.1283(5) 0.4201(3) 0.056(2) Uani 1 1 d . . .
O3 O -0.3398(4) 0.1749(4) 0.3529(3) 0.0525(19) Uani 1 1 d . . .
S1 S -0.29926(14) 0.10628(16) 0.38615(12) 0.0349(6) Uani 1 1 d . . .
C1 C 0.3140(5) 0.2119(6) 0.2562(4) 0.031(2) Uani 1 1 d . . .
C2 C 0.2748(5) 0.1909(6) 0.3079(5) 0.038(2) Uani 1 1 d . . .
C3 C 0.2838(6) 0.1057(6) 0.3418(5) 0.058(3) Uani 1 1 d . . .
H3A H 0.2458 0.0995 0.3699 0.088 Uiso 1 1 calc R . .
H3B H 0.3321 0.1030 0.3668 0.088 Uiso 1 1 calc R . .
H3C H 0.2792 0.0597 0.3106 0.088 Uiso 1 1 calc R . .
C4 C 0.2250(6) 0.2523(7) 0.3245(5) 0.047(3) Uani 1 1 d . . .
H4 H 0.1981 0.2410 0.3587 0.057 Uiso 1 1 calc R . .
C5 C 0.2139(5) 0.3304(7) 0.2917(5) 0.044(3) Uani 1 1 d . . .
H5 H 0.1793 0.3702 0.3032 0.053 Uiso 1 1 calc R . .
C6 C 0.2549(5) 0.3478(6) 0.2418(5) 0.040(3) Uani 1 1 d . . .
H6 H 0.2476 0.4004 0.2202 0.048 Uiso 1 1 calc R . .
C7 C 0.3069(5) 0.2896(6) 0.2224(4) 0.033(2) Uani 1 1 d . . .
C8 C 0.3524(5) 0.3058(6) 0.1700(5) 0.048(3) Uani 1 1 d . . .
H8A H 0.3438 0.3638 0.1542 0.072 Uiso 1 1 calc R . .
H8B H 0.3389 0.2655 0.1356 0.072 Uiso 1 1 calc R . .
H8C H 0.4043 0.2988 0.1859 0.072 Uiso 1 1 calc R . .
C9 C 0.4302(6) 0.1342(6) 0.2592(4) 0.036(2) Uani 1 1 d . . .
C10 C 0.4688(5) 0.1877(6) 0.3126(4) 0.046(3) Uani 1 1 d . . .
H10A H 0.4410 0.1858 0.3489 0.069 Uiso 1 1 calc R . .
H10B H 0.4722 0.2464 0.2983 0.069 Uiso 1 1 calc R . .
H10C H 0.5181 0.1652 0.3250 0.069 Uiso 1 1 calc R . .
C11 C 0.4714(5) 0.0663(6) 0.2292(4) 0.035(2) Uani 1 1 d . . .
C12 C 0.5422(6) 0.0365(6) 0.2466(5) 0.045(3) Uani 1 1 d . . .
H12 H 0.5724 0.0607 0.2814 0.054 Uiso 1 1 calc R . .
C13 C 0.5681(6) -0.0301(6) 0.2117(5) 0.047(3) Uani 1 1 d . . .
H13 H 0.6169 -0.0493 0.2219 0.057 Uiso 1 1 calc R . .
C14 C 0.5229(5) -0.0687(6) 0.1619(5) 0.044(3) Uani 1 1 d . . .
H14 H 0.5409 -0.1142 0.1392 0.053 Uiso 1 1 calc R . .
C15 C 0.4501(5) -0.0394(6) 0.1455(5) 0.038(2) Uani 1 1 d . . .
C16 C 0.3934(5) -0.0680(7) 0.0963(5) 0.042(3) Uani 1 1 d . . .
C17 C 0.4071(6) -0.1442(7) 0.0539(5) 0.063(3) Uani 1 1 d . . .
H17A H 0.3971 -0.1275 0.0094 0.094 Uiso 1 1 calc R . .
H17B H 0.3748 -0.1911 0.0623 0.094 Uiso 1 1 calc R . .
H17C H 0.4582 -0.1624 0.0631 0.094 Uiso 1 1 calc R . .
C18 C 0.2696(6) -0.0425(6) 0.0421(6) 0.044(3) Uani 1 1 d . . .
C19 C 0.2723(8) -0.0056(9) -0.0162(6) 0.074(4) Uani 1 1 d . . .
C20 C 0.3362(9) 0.0531(9) -0.0313(6) 0.104(5) Uani 1 1 d . . .
H20A H 0.3228 0.0807 -0.0723 0.155 Uiso 1 1 calc R . .
H20B H 0.3804 0.0190 -0.0328 0.155 Uiso 1 1 calc R . .
H20C H 0.3455 0.0963 0.0017 0.155 Uiso 1 1 calc R . .
C21 C 0.2118(9) -0.0173(8) -0.0632(6) 0.081(5) Uani 1 1 d . . .
H21 H 0.2114 0.0084 -0.1035 0.098 Uiso 1 1 calc R . .
C22 C 0.1514(10) -0.0681(10) -0.0496(9) 0.113(8) Uani 1 1 d . . .
H22 H 0.1112 -0.0766 -0.0815 0.135 Uiso 1 1 calc R . .
C23 C 0.1503(8) -0.1063(8) 0.0113(9) 0.104(6) Uani 1 1 d . . .
H23 H 0.1094 -0.1390 0.0200 0.125 Uiso 1 1 calc R . .
C24 C 0.2112(7) -0.0950(7) 0.0587(7) 0.060(4) Uani 1 1 d . . .
C25 C 0.2114(6) -0.1347(7) 0.1246(7) 0.086(5) Uani 1 1 d . . .
H25A H 0.2248 -0.0914 0.1570 0.129 Uiso 1 1 calc R . .
H25B H 0.2471 -0.1811 0.1298 0.129 Uiso 1 1 calc R . .
H25C H 0.1626 -0.1568 0.1290 0.129 Uiso 1 1 calc R . .
C26 C 0.0845(5) 0.2837(5) 0.0525(4) 0.027(2) Uani 1 1 d . . .
C27 C 0.1256(5) 0.3589(5) 0.0670(4) 0.025(2) Uani 1 1 d . . .
C28 C 0.0976(5) 0.4302(6) 0.1080(4) 0.041(3) Uani 1 1 d . . .
H28A H 0.1345 0.4750 0.1148 0.062 Uiso 1 1 calc R . .
H28B H 0.0884 0.4067 0.1488 0.062 Uiso 1 1 calc R . .
H28C H 0.0521 0.4538 0.0862 0.062 Uiso 1 1 calc R . .
C29 C 0.1946(5) 0.3668(6) 0.0461(4) 0.034(2) Uani 1 1 d . . .
H29 H 0.2224 0.4171 0.0545 0.040 Uiso 1 1 calc R . .
C30 C 0.2223(6) 0.3001(7) 0.0126(4) 0.047(3) Uani 1 1 d . . .
H30 H 0.2697 0.3054 -0.0002 0.056 Uiso 1 1 calc R . .
C31 C 0.1814(5) 0.2244(6) -0.0027(4) 0.040(3) Uani 1 1 d . . .
H31 H 0.2004 0.1803 -0.0263 0.048 Uiso 1 1 calc R . .
C32 C 0.1116(5) 0.2170(5) 0.0182(4) 0.028(2) Uani 1 1 d . . .
C33 C 0.0661(6) 0.1349(5) 0.0057(4) 0.045(3) Uani 1 1 d . . .
H33A H 0.0897 0.0978 -0.0225 0.067 Uiso 1 1 calc R . .
H33B H 0.0167 0.1494 -0.0140 0.067 Uiso 1 1 calc R . .
H33C H 0.0629 0.1056 0.0458 0.067 Uiso 1 1 calc R . .
C34 C -0.0490(5) 0.3038(5) 0.0526(4) 0.0230(19) Uani 1 1 d . . .
C35 C -0.0594(5) 0.3563(5) -0.0082(4) 0.032(2) Uani 1 1 d . . .
H35A H -0.0126 0.3608 -0.0254 0.048 Uiso 1 1 calc R . .
H35B H -0.0768 0.4131 0.0011 0.048 Uiso 1 1 calc R . .
H35C H -0.0954 0.3285 -0.0392 0.048 Uiso 1 1 calc R . .
C36 C -0.1117(5) 0.2838(5) 0.0882(4) 0.023(2) Uani 1 1 d . . .
C37 C -0.1859(5) 0.3058(5) 0.0704(4) 0.029(2) Uani 1 1 d . . .
H37 H -0.2004 0.3369 0.0328 0.035 Uiso 1 1 calc R . .
C38 C -0.2385(5) 0.2799(6) 0.1106(4) 0.036(2) Uani 1 1 d . . .
H38 H -0.2886 0.2944 0.1006 0.043 Uiso 1 1 calc R . .
C39 C -0.2147(5) 0.2323(6) 0.1656(4) 0.035(2) Uani 1 1 d . . .
H39 H -0.2489 0.2151 0.1929 0.042 Uiso 1 1 calc R . .
C40 C -0.1417(5) 0.2109(5) 0.1796(4) 0.029(2) Uani 1 1 d . . .
C41 C -0.1053(5) 0.1576(5) 0.2334(4) 0.032(2) Uani 1 1 d . . .
C42 C -0.1492(5) 0.1203(6) 0.2832(4) 0.046(3) Uani 1 1 d . . .
H42A H -0.1177 0.0829 0.3114 0.068 Uiso 1 1 calc R . .
H42B H -0.1905 0.0876 0.2622 0.068 Uiso 1 1 calc R . .
H42C H -0.1675 0.1663 0.3078 0.068 Uiso 1 1 calc R . .
C43 C 0.0100(5) 0.0989(5) 0.2833(4) 0.027(2) Uani 1 1 d . . .
C44 C 0.0279(5) 0.0122(6) 0.2714(4) 0.038(2) Uani 1 1 d . . .
C45 C -0.0013(6) -0.0321(5) 0.2083(4) 0.045(3) Uani 1 1 d . . .
H45A H 0.0190 -0.0895 0.2079 0.068 Uiso 1 1 calc R . .
H45B H 0.0134 0.0004 0.1729 0.068 Uiso 1 1 calc R . .
H45C H -0.0548 -0.0353 0.2045 0.068 Uiso 1 1 calc R . .
C46 C 0.0784(5) -0.0297(6) 0.3176(5) 0.040(3) Uani 1 1 d . . .
H46 H 0.0935 -0.0860 0.3102 0.048 Uiso 1 1 calc R . .
C47 C 0.1057(5) 0.0115(6) 0.3736(5) 0.038(3) Uani 1 1 d . . .
H47 H 0.1372 -0.0181 0.4048 0.046 Uiso 1 1 calc R . .
C48 C 0.0871(5) 0.0959(6) 0.3843(4) 0.036(2) Uani 1 1 d . . .
H48 H 0.1065 0.1232 0.4223 0.043 Uiso 1 1 calc R . .
C49 C 0.0403(5) 0.1401(6) 0.3394(4) 0.032(2) Uani 1 1 d . . .
C50 C 0.0189(5) 0.2365(5) 0.3471(4) 0.039(3) Uani 1 1 d . . .
H50A H 0.0318 0.2690 0.3109 0.059 Uiso 1 1 calc R . .
H50B H 0.0456 0.2591 0.3861 0.059 Uiso 1 1 calc R . .
H50C H -0.0338 0.2409 0.3490 0.059 Uiso 1 1 calc R . .
C51 C -0.3557(6) 0.0797(7) 0.4487(5) 0.041(3) Uani 1 1 d . . .
C60 C -0.3862(9) 0.3230(15) 0.2155(8) 0.100(6) Uani 1 1 d . . .
H60 H -0.3585 0.3262 0.2560 0.120 Uiso 1 1 calc R . .
C61 C -0.4117(10) 0.2447(12) 0.1878(11) 0.104(7) Uani 1 1 d . . .
H61 H -0.3965 0.1942 0.2099 0.125 Uiso 1 1 calc R . .
C62 C -0.4561(10) 0.2365(11) 0.1323(11) 0.114(8) Uani 1 1 d . . .
H62 H -0.4725 0.1825 0.1169 0.137 Uiso 1 1 calc R . .
C63 C -0.4765(8) 0.3104(16) 0.0988(8) 0.091(5) Uani 1 1 d . . .
C64 C -0.5313(10) 0.2994(15) 0.0392(9) 0.194(10) Uani 1 1 d . . .
H64A H -0.5419 0.2390 0.0323 0.291 Uiso 1 1 calc R . .
H64B H -0.5103 0.3225 0.0027 0.291 Uiso 1 1 calc R . .
H64C H -0.5766 0.3297 0.0444 0.291 Uiso 1 1 calc R . .
C65 C -0.4541(12) 0.3879(13) 0.1234(10) 0.102(6) Uani 1 1 d . . .
H65 H -0.4714 0.4387 0.1029 0.123 Uiso 1 1 calc R . .
C66 C -0.4041(11) 0.3910(12) 0.1806(13) 0.119(7) Uani 1 1 d . . .
H66 H -0.3830 0.4439 0.1939 0.142 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 1.858(7) . ?
Ir1 N4 1.956(9) . ?
Ir1 N1 1.972(7) . ?
Ir1 N3 1.992(7) . ?
Ir2 N8 1.867(7) . ?
Ir2 N6 1.971(8) . ?
Ir2 N7 1.991(7) . ?
Ir2 N9 2.003(7) . ?
N1 C9 1.322(11) . ?
N1 C1 1.463(10) . ?
N2 C11 1.378(10) . ?
N2 C15 1.388(10) . ?
N3 C16 1.306(11) . ?
N3 C18 1.467(11) . ?
N4 N5 1.204(10) . ?
N5 N6 1.175(10) . ?
N7 C34 1.322(9) . ?
N7 C26 1.453(10) . ?
N8 C36 1.342(9) . ?
N8 C40 1.367(10) . ?
N9 C41 1.299(10) . ?
N9 C43 1.440(10) . ?
F1 C51 1.331(10) . ?
F2 C51 1.346(10) . ?
F3 C51 1.324(10) . ?
O1 S1 1.419(7) . ?
O2 S1 1.422(6) . ?
O3 S1 1.419(6) . ?
S1 C51 1.801(10) . ?
C1 C7 1.391(11) . ?
C1 C2 1.399(12) . ?
C2 C4 1.380(12) . ?
C2 C3 1.495(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.390(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.470(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C11 1.469(12) . ?
C9 C10 1.491(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.366(12) . ?
C12 C13 1.376(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.428(12) . ?
C16 C17 1.511(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.350(15) . ?
C18 C24 1.407(15) . ?
C19 C21 1.387(16) . ?
C19 C20 1.530(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.40(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.41(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.507(15) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C32 1.379(11) . ?
C26 C27 1.391(11) . ?
C27 C29 1.375(11) . ?
C27 C28 1.519(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.374(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.399(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.517(11) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.462(11) . ?
C34 C35 1.499(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.387(11) . ?
C37 C38 1.401(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.356(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.479(11) . ?
C41 C42 1.499(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C49 1.386(11) . ?
C43 C44 1.406(11) . ?
C44 C46 1.402(12) . ?
C44 C45 1.521(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.368(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.372(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.365(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.551(11) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C60 C66 1.30(2) . ?
C60 C61 1.39(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.33(2) . ?
C61 H61 0.9300 . ?
C62 C63 1.37(2) . ?
C62 H62 0.9300 . ?
C63 C65 1.35(2) . ?
C63 C64 1.50(2) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.41(2) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N4 177.6(3) . . ?
N2 Ir1 N1 79.7(3) . . ?
N4 Ir1 N1 99.2(3) . . ?
N2 Ir1 N3 79.3(3) . . ?
N4 Ir1 N3 101.7(3) . . ?
N1 Ir1 N3 159.0(3) . . ?
N8 Ir2 N6 178.4(3) . . ?
N8 Ir2 N7 79.6(3) . . ?
N6 Ir2 N7 100.0(3) . . ?
N8 Ir2 N9 79.6(3) . . ?
N6 Ir2 N9 100.8(3) . . ?
N7 Ir2 N9 159.1(3) . . ?
C9 N1 C1 119.9(7) . . ?
C9 N1 Ir1 116.2(6) . . ?
C1 N1 Ir1 123.9(6) . . ?
C11 N2 C15 119.4(8) . . ?
C11 N2 Ir1 121.1(6) . . ?
C15 N2 Ir1 119.5(6) . . ?
C16 N3 C18 120.6(8) . . ?
C16 N3 Ir1 116.0(6) . . ?
C18 N3 Ir1 123.3(6) . . ?
N5 N4 Ir1 149.0(7) . . ?
N6 N5 N4 178.7(10) . . ?
N5 N6 Ir2 149.8(7) . . ?
C34 N7 C26 122.1(7) . . ?
C34 N7 Ir2 115.7(6) . . ?
C26 N7 Ir2 122.1(5) . . ?
C36 N8 C40 119.2(8) . . ?
C36 N8 Ir2 120.2(6) . . ?
C40 N8 Ir2 120.5(6) . . ?
C41 N9 C43 121.3(7) . . ?
C41 N9 Ir2 115.8(6) . . ?
C43 N9 Ir2 122.9(5) . . ?
O1 S1 O3 114.7(4) . . ?
O1 S1 O2 113.5(4) . . ?
O3 S1 O2 116.2(4) . . ?
O1 S1 C51 103.2(5) . . ?
O3 S1 C51 102.8(4) . . ?
O2 S1 C51 104.2(4) . . ?
C7 C1 C2 124.6(9) . . ?
C7 C1 N1 116.7(8) . . ?
C2 C1 N1 118.4(8) . . ?
C4 C2 C1 116.2(9) . . ?
C4 C2 C3 121.4(9) . . ?
C1 C2 C3 122.3(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 122.1(9) . . ?
C2 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119.0(9) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 122.4(9) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C1 C7 C6 115.6(9) . . ?
C1 C7 C8 120.1(8) . . ?
C6 C7 C8 124.3(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C11 114.2(8) . . ?
N1 C9 C10 125.5(8) . . ?
C11 C9 C10 120.1(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 121.9(9) . . ?
C12 C11 C9 129.2(9) . . ?
N2 C11 C9 108.8(8) . . ?
C11 C12 C13 118.6(10) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 121.1(10) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.0(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N2 C15 C14 119.1(9) . . ?
N2 C15 C16 110.6(8) . . ?
C14 C15 C16 130.3(10) . . ?
N3 C16 C15 114.5(9) . . ?
N3 C16 C17 124.9(9) . . ?
C15 C16 C17 120.6(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C24 125.3(12) . . ?
C19 C18 N3 118.3(11) . . ?
C24 C18 N3 116.4(10) . . ?
C18 C19 C21 118.0(15) . . ?
C18 C19 C20 123.3(12) . . ?
C21 C19 C20 118.6(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 C22 119.7(15) . . ?
C19 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 121.1(14) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.5(16) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C18 116.4(14) . . ?
C23 C24 C25 120.7(14) . . ?
C18 C24 C25 122.8(11) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C26 C27 121.6(8) . . ?
C32 C26 N7 119.5(8) . . ?
C27 C26 N7 118.6(7) . . ?
C29 C27 C26 118.9(8) . . ?
C29 C27 C28 119.5(8) . . ?
C26 C27 C28 121.5(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C27 119.8(9) . . ?
C30 C29 H29 120.1 . . ?
C27 C29 H29 120.1 . . ?
C29 C30 C31 121.9(9) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C32 C31 C30 118.0(9) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C26 C32 C31 119.8(9) . . ?
C26 C32 C33 119.7(8) . . ?
C31 C32 C33 120.5(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 C36 113.0(7) . . ?
N7 C34 C35 125.5(8) . . ?
C36 C34 C35 121.4(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 C37 122.1(8) . . ?
N8 C36 C34 111.4(8) . . ?
C37 C36 C34 126.5(8) . . ?
C36 C37 C38 118.2(8) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 119.0(9) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C38 120.1(9) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 N8 121.4(8) . . ?
C39 C40 C41 128.9(9) . . ?
N8 C40 C41 109.7(8) . . ?
N9 C41 C40 114.4(8) . . ?
N9 C41 C42 124.3(8) . . ?
C40 C41 C42 121.2(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C49 C43 C44 120.7(8) . . ?
C49 C43 N9 120.0(7) . . ?
C44 C43 N9 119.0(8) . . ?
C46 C44 C43 117.6(9) . . ?
C46 C44 C45 121.0(8) . . ?
C43 C44 C45 121.2(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C44 120.5(9) . . ?
C47 C46 H46 119.7 . . ?
C44 C46 H46 119.7 . . ?
C46 C47 C48 120.8(9) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 120.5(9) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C43 119.8(8) . . ?
C48 C49 C50 123.4(9) . . ?
C43 C49 C50 116.8(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F3 C51 F1 108.2(9) . . ?
F3 C51 F2 107.2(8) . . ?
F1 C51 F2 103.8(8) . . ?
F3 C51 S1 113.5(7) . . ?
F1 C51 S1 112.0(7) . . ?
F2 C51 S1 111.5(7) . . ?
C66 C60 C61 115.1(19) . . ?
C66 C60 H60 122.5 . . ?
C61 C60 H60 122.5 . . ?
C62 C61 C60 125.2(19) . . ?
C62 C61 H61 117.4 . . ?
C60 C61 H61 117.4 . . ?
C61 C62 C63 117(2) . . ?
C61 C62 H62 121.3 . . ?
C63 C62 H62 121.3 . . ?
C65 C63 C62 120.0(18) . . ?
C65 C63 C64 124(2) . . ?
C62 C63 C64 116(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 C66 119.0(17) . . ?
C63 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
C60 C66 C65 122.6(19) . . ?
C60 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.160
_database_code_depnum_ccdc_archive 'CCDC 1002265'
