# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_cd212595
#TrackingRef 'cd212595.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 I N2 O P'
_chemical_formula_weight         664.49

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   9.6940(6)
_cell_length_b                   16.1252(10)
_cell_length_c                   19.7229(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3083.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5123
_cell_measurement_theta_min      4.682
_cell_measurement_theta_max      43.458

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.77101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18765
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.99
_reflns_number_total             6051
_reflns_number_gt                4904
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+3.2188P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6051
_refine_ls_number_parameters     379
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
I1 I 0.70232(6) 0.85659(5) 0.96359(4) 0.1080(3) Uani 1 1 d . . .
P1 P 0.91728(14) 0.42930(9) 0.86823(7) 0.0448(3) Uani 1 1 d . . .
N1 N 0.7755(4) 0.6239(3) 0.8713(2) 0.0430(9) Uani 1 1 d . . .
N2 N 0.6399(5) 0.6019(3) 0.9544(3) 0.0598(12) Uani 1 1 d . . .
O1 O 0.8732(9) 0.7143(5) 0.0660(4) 0.114(2) Uani 1 1 d D . .
C1 C 0.7688(6) 0.6125(4) 0.9385(3) 0.0570(15) Uani 1 1 d . . .
H1 H 0.8430 0.6122 0.9684 0.068 Uiso 1 1 calc R . .
C2 C 0.5597(6) 0.6073(4) 0.8968(4) 0.0635(16) Uani 1 1 d . . .
H2 H 0.4643 0.6025 0.8941 0.076 Uiso 1 1 calc R . .
C3 C 0.6464(7) 0.6207(4) 0.8458(3) 0.0577(15) Uani 1 1 d . . .
H3 H 0.6224 0.6267 0.8004 0.069 Uiso 1 1 calc R . .
C4 C 0.5883(8) 0.5862(6) 1.0241(4) 0.088(2) Uani 1 1 d . . .
H4A H 0.6604 0.5618 1.0508 0.132 Uiso 1 1 calc R . .
H4B H 0.5111 0.5490 1.0221 0.132 Uiso 1 1 calc R . .
H4C H 0.5600 0.6376 1.0443 0.132 Uiso 1 1 calc R . .
C5 C 0.9065(5) 0.6364(3) 0.8371(3) 0.0447(11) Uani 1 1 d . . .
C6 C 0.9948(6) 0.6975(4) 0.8635(3) 0.0525(13) Uani 1 1 d . . .
H6 H 0.9639 0.7325 0.8978 0.063 Uiso 1 1 calc R . .
C7 C 1.1221(6) 0.7057(4) 0.8396(3) 0.0562(14) Uani 1 1 d . . .
H7 H 1.1804 0.7453 0.8584 0.067 Uiso 1 1 calc R . .
C8 C 1.1705(5) 0.6555(3) 0.7863(3) 0.0457(12) Uani 1 1 d . . .
C9 C 1.3083(6) 0.6602(4) 0.7622(3) 0.0552(13) Uani 1 1 d . . .
H9 H 1.3683 0.6995 0.7801 0.066 Uiso 1 1 calc R . .
C10 C 1.3528(6) 0.6079(4) 0.7136(3) 0.0588(15) Uani 1 1 d . . .
H10 H 1.4434 0.6117 0.6984 0.071 Uiso 1 1 calc R . .
C11 C 1.2659(6) 0.5483(4) 0.6856(3) 0.0581(15) Uani 1 1 d . . .
H11 H 1.2986 0.5125 0.6523 0.070 Uiso 1 1 calc R . .
C12 C 1.1328(6) 0.5425(3) 0.7072(3) 0.0469(12) Uani 1 1 d . . .
H12 H 1.0750 0.5034 0.6874 0.056 Uiso 1 1 calc R . .
C13 C 1.0805(5) 0.5936(3) 0.7582(2) 0.0386(10) Uani 1 1 d . . .
C14 C 0.9446(5) 0.5858(3) 0.7846(2) 0.0383(10) Uani 1 1 d . . .
C15 C 0.8491(5) 0.5226(3) 0.7555(2) 0.0358(10) Uani 1 1 d . . .
C16 C 0.7795(5) 0.5420(3) 0.6943(2) 0.0392(10) Uani 1 1 d . . .
C17 C 0.7925(6) 0.6179(3) 0.6606(3) 0.0503(12) Uani 1 1 d . . .
H17 H 0.8508 0.6580 0.6787 0.060 Uiso 1 1 calc R . .
C18 C 0.7231(6) 0.6350(4) 0.6025(3) 0.0581(14) Uani 1 1 d . . .
H18 H 0.7362 0.6855 0.5806 0.070 Uiso 1 1 calc R . .
C19 C 0.6323(6) 0.5767(4) 0.5759(3) 0.0554(14) Uani 1 1 d . . .
H19 H 0.5840 0.5890 0.5364 0.066 Uiso 1 1 calc R . .
C20 C 0.6132(5) 0.5032(4) 0.6061(3) 0.0484(12) Uani 1 1 d . . .
H20 H 0.5523 0.4649 0.5873 0.058 Uiso 1 1 calc R . .
C21 C 0.6852(5) 0.4835(3) 0.6664(2) 0.0387(10) Uani 1 1 d . . .
C22 C 0.6702(6) 0.4053(3) 0.6989(3) 0.0468(12) Uani 1 1 d . . .
H22 H 0.6126 0.3654 0.6800 0.056 Uiso 1 1 calc R . .
C23 C 0.7388(6) 0.3882(3) 0.7571(3) 0.0460(12) Uani 1 1 d . . .
H23 H 0.7267 0.3370 0.7780 0.055 Uiso 1 1 calc R . .
C24 C 0.8295(5) 0.4477(3) 0.7870(2) 0.0377(10) Uani 1 1 d . . .
C25 C 0.8394(5) 0.3314(3) 0.8977(2) 0.0449(12) Uani 1 1 d . . .
C26 C 0.7034(7) 0.3346(5) 0.9159(3) 0.0632(16) Uani 1 1 d . . .
H26 H 0.6541 0.3836 0.9104 0.076 Uiso 1 1 calc R . .
C27 C 0.6380(7) 0.2649(6) 0.9428(3) 0.075(2) Uani 1 1 d . . .
H27 H 0.5450 0.2668 0.9543 0.090 Uiso 1 1 calc R . .
C28 C 0.7128(9) 0.1933(5) 0.9522(4) 0.079(2) Uani 1 1 d . . .
H28 H 0.6707 0.1464 0.9702 0.095 Uiso 1 1 calc R . .
C29 C 0.8493(8) 0.1914(4) 0.9350(4) 0.0716(18) Uani 1 1 d . . .
H29 H 0.9000 0.1432 0.9418 0.086 Uiso 1 1 calc R . .
C30 C 0.9128(6) 0.2604(4) 0.9076(3) 0.0564(14) Uani 1 1 d . . .
H30 H 1.0057 0.2583 0.8959 0.068 Uiso 1 1 calc R . .
C31 C 1.0880(6) 0.3975(4) 0.8402(3) 0.0554(14) Uani 1 1 d . . .
C32 C 1.1119(7) 0.3498(4) 0.7832(4) 0.0665(17) Uani 1 1 d . . .
H32 H 1.0379 0.3308 0.7575 0.080 Uiso 1 1 calc R . .
C33 C 1.2465(10) 0.3299(6) 0.7638(6) 0.100(3) Uani 1 1 d . . .
H33 H 1.2631 0.2994 0.7246 0.120 Uiso 1 1 calc R . .
C34 C 1.3539(9) 0.3565(8) 0.8037(7) 0.114(4) Uani 1 1 d . . .
H34 H 1.4433 0.3404 0.7928 0.137 Uiso 1 1 calc R . .
C35 C 1.3330(10) 0.4051(8) 0.8582(8) 0.125(4) Uani 1 1 d . . .
H35 H 1.4081 0.4247 0.8828 0.150 Uiso 1 1 calc R . .
C36 C 1.1993(7) 0.4266(5) 0.8781(4) 0.083(2) Uani 1 1 d . . .
H36 H 1.1849 0.4597 0.9161 0.099 Uiso 1 1 calc R . .
H1A H 0.952(4) 0.707(5) 0.050(4) 0.07(2) Uiso 1 1 d D . .
H1B H 0.841(8) 0.747(4) 0.037(3) 0.08(3) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0699(3) 0.1254(5) 0.1287(5) 0.0496(4) -0.0006(3) 0.0131(3)
P1 0.0462(7) 0.0488(7) 0.0394(6) 0.0012(6) -0.0094(6) -0.0012(6)
N1 0.039(2) 0.045(2) 0.045(2) -0.0075(18) -0.0014(18) 0.0007(17)
N2 0.051(3) 0.075(3) 0.053(3) 0.000(2) 0.010(2) 0.014(2)
O1 0.116(6) 0.128(6) 0.098(5) 0.029(4) 0.034(4) 0.038(5)
C1 0.051(3) 0.070(4) 0.049(3) -0.005(3) 0.003(2) 0.021(3)
C2 0.041(3) 0.066(4) 0.084(4) -0.005(3) 0.000(3) 0.007(3)
C3 0.050(3) 0.069(4) 0.053(3) -0.010(3) -0.003(3) 0.003(3)
C4 0.066(4) 0.126(7) 0.073(4) 0.012(4) 0.028(4) 0.024(5)
C5 0.044(3) 0.044(3) 0.047(3) -0.003(2) -0.003(2) 0.000(2)
C6 0.054(3) 0.053(3) 0.051(3) -0.015(2) -0.001(3) -0.005(3)
C7 0.050(3) 0.054(3) 0.065(3) -0.017(3) -0.006(3) -0.015(3)
C8 0.044(3) 0.045(3) 0.048(3) 0.007(2) -0.008(2) -0.004(2)
C9 0.036(3) 0.062(3) 0.068(3) 0.007(3) -0.007(3) -0.005(3)
C10 0.041(3) 0.066(4) 0.069(4) 0.011(3) 0.003(3) 0.004(3)
C11 0.049(3) 0.064(4) 0.061(3) -0.003(3) 0.007(3) 0.002(3)
C12 0.045(3) 0.046(3) 0.050(3) -0.003(2) -0.001(2) -0.005(2)
C13 0.035(2) 0.041(2) 0.040(2) 0.0057(19) -0.006(2) -0.002(2)
C14 0.039(2) 0.041(2) 0.035(2) -0.0028(19) -0.0068(19) -0.001(2)
C15 0.034(2) 0.041(2) 0.033(2) -0.0055(19) -0.0028(18) 0.0007(19)
C16 0.044(3) 0.039(2) 0.035(2) -0.0044(18) -0.003(2) 0.003(2)
C17 0.050(3) 0.046(3) 0.055(3) 0.005(2) -0.002(3) -0.005(2)
C18 0.061(4) 0.061(3) 0.053(3) 0.015(3) -0.012(3) 0.003(3)
C19 0.047(3) 0.079(4) 0.040(3) 0.008(3) -0.002(2) 0.011(3)
C20 0.036(3) 0.069(3) 0.040(2) -0.010(3) -0.006(2) 0.004(2)
C21 0.031(2) 0.052(3) 0.033(2) -0.0090(19) 0.0000(19) -0.003(2)
C22 0.049(3) 0.047(3) 0.044(3) -0.011(2) -0.005(2) -0.010(2)
C23 0.049(3) 0.042(3) 0.047(3) -0.005(2) -0.004(2) -0.003(2)
C24 0.035(2) 0.044(3) 0.035(2) -0.0060(19) -0.0019(18) 0.0016(19)
C25 0.042(3) 0.059(3) 0.034(2) 0.000(2) -0.003(2) -0.006(2)
C26 0.051(3) 0.092(5) 0.047(3) 0.001(3) 0.008(3) 0.007(3)
C27 0.049(3) 0.119(6) 0.056(4) 0.012(4) 0.010(3) -0.022(4)
C28 0.077(5) 0.094(5) 0.066(4) 0.021(4) -0.005(4) -0.033(4)
C29 0.080(5) 0.056(4) 0.078(4) 0.013(3) -0.009(4) -0.008(3)
C30 0.051(3) 0.063(4) 0.056(3) 0.004(3) -0.009(3) 0.000(3)
C31 0.040(3) 0.065(3) 0.062(3) 0.016(3) -0.004(3) -0.005(3)
C32 0.045(3) 0.065(4) 0.090(5) 0.006(4) 0.007(3) 0.010(3)
C33 0.083(6) 0.081(5) 0.136(8) 0.040(5) 0.046(6) 0.029(5)
C34 0.037(4) 0.116(8) 0.189(12) 0.034(9) 0.024(6) 0.001(5)
C35 0.053(5) 0.131(9) 0.191(13) 0.029(9) -0.032(7) -0.020(5)
C36 0.044(3) 0.103(6) 0.102(5) 0.030(5) -0.023(4) -0.019(4)

_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
P1 C31 1.818(6) . ?
P1 C24 1.839(5) . ?
P1 C25 1.843(5) . ?
N1 C1 1.339(7) . ?
N1 C3 1.349(8) . ?
N1 C5 1.452(7) . ?
N2 C1 1.300(8) . ?
N2 C2 1.380(9) . ?
N2 C4 1.483(9) . ?
O1 H1A 0.83(2) . ?
O1 H1B 0.83(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.328(9) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C14 1.369(7) . ?
C5 C6 1.405(8) . ?
C6 C7 1.328(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.406(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.421(8) . ?
C8 C13 1.437(7) . ?
C9 C10 1.348(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.422(7) . ?
C14 C15 1.491(6) . ?
C15 C24 1.371(7) . ?
C15 C16 1.419(7) . ?
C16 C17 1.397(7) . ?
C16 C21 1.424(7) . ?
C17 C18 1.357(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.340(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.416(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.421(8) . ?
C22 C23 1.355(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.428(7) . ?
C23 H23 0.9300 . ?
C25 C30 1.363(8) . ?
C25 C26 1.367(9) . ?
C26 C27 1.396(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.382(10) . ?
C31 C36 1.395(9) . ?
C32 C33 1.397(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.347(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.398(15) . ?
C35 H35 0.9300 . ?
C36 H36 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
C31 P1 C24 101.6(2) . . ?
C31 P1 C25 103.1(3) . . ?
C24 P1 C25 102.9(2) . . ?
C1 N1 C3 108.6(5) . . ?
C1 N1 C5 121.4(5) . . ?
C3 N1 C5 130.1(4) . . ?
C1 N2 C2 109.5(5) . . ?
C1 N2 C4 124.8(6) . . ?
C2 N2 C4 125.7(6) . . ?
H1A O1 H1B 99(8) . . ?
N2 C1 N1 107.7(5) . . ?
N2 C1 H1 126.2 . . ?
N1 C1 H1 126.2 . . ?
C3 C2 N2 106.1(5) . . ?
C3 C2 H2 127.0 . . ?
N2 C2 H2 127.0 . . ?
C2 C3 N1 108.2(5) . . ?
C2 C3 H3 125.9 . . ?
N1 C3 H3 125.9 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C14 C5 C6 122.2(5) . . ?
C14 C5 N1 120.3(5) . . ?
C6 C5 N1 117.3(5) . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.2(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 122.2(5) . . ?
C7 C8 C13 119.1(5) . . ?
C9 C8 C13 118.6(5) . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.3(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 122.0(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 123.3(5) . . ?
C12 C13 C8 117.9(5) . . ?
C14 C13 C8 118.8(5) . . ?
C5 C14 C13 118.3(4) . . ?
C5 C14 C15 122.1(5) . . ?
C13 C14 C15 119.6(4) . . ?
C24 C15 C16 120.9(4) . . ?
C24 C15 C14 120.9(4) . . ?
C16 C15 C14 118.2(4) . . ?
C17 C16 C15 123.7(5) . . ?
C17 C16 C21 117.1(4) . . ?
C15 C16 C21 119.2(4) . . ?
C18 C17 C16 122.3(5) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 119.7(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 121.8(5) . . ?
C20 C21 C16 119.5(5) . . ?
C22 C21 C16 118.7(4) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C15 C24 C23 119.4(4) . . ?
C15 C24 P1 118.2(3) . . ?
C23 C24 P1 122.4(4) . . ?
C30 C25 C26 119.8(5) . . ?
C30 C25 P1 123.5(4) . . ?
C26 C25 P1 116.5(5) . . ?
C25 C26 C27 120.5(7) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.2(6) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 119.7(7) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.7(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 120.0(6) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 119.6(7) . . ?
C32 C31 P1 123.9(5) . . ?
C36 C31 P1 116.5(6) . . ?
C31 C32 C33 120.5(8) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 118.7(10) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 121.7(9) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 120.6(9) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 118.9(10) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 -0.6(7) . . . . ?
C4 N2 C1 N1 179.2(6) . . . . ?
C3 N1 C1 N2 0.4(7) . . . . ?
C5 N1 C1 N2 -179.1(5) . . . . ?
C1 N2 C2 C3 0.6(7) . . . . ?
C4 N2 C2 C3 -179.2(7) . . . . ?
N2 C2 C3 N1 -0.4(7) . . . . ?
C1 N1 C3 C2 0.0(7) . . . . ?
C5 N1 C3 C2 179.4(5) . . . . ?
C1 N1 C5 C14 124.4(6) . . . . ?
C3 N1 C5 C14 -54.9(8) . . . . ?
C1 N1 C5 C6 -51.0(7) . . . . ?
C3 N1 C5 C6 129.7(6) . . . . ?
C14 C5 C6 C7 -2.9(9) . . . . ?
N1 C5 C6 C7 172.3(5) . . . . ?
C5 C6 C7 C8 1.9(10) . . . . ?
C6 C7 C8 C9 -176.7(6) . . . . ?
C6 C7 C8 C13 -0.9(9) . . . . ?
C7 C8 C9 C10 176.4(6) . . . . ?
C13 C8 C9 C10 0.6(8) . . . . ?
C8 C9 C10 C11 0.1(9) . . . . ?
C9 C10 C11 C12 0.4(10) . . . . ?
C10 C11 C12 C13 -1.6(9) . . . . ?
C11 C12 C13 C14 -176.1(5) . . . . ?
C11 C12 C13 C8 2.2(8) . . . . ?
C7 C8 C13 C12 -177.6(5) . . . . ?
C9 C8 C13 C12 -1.6(7) . . . . ?
C7 C8 C13 C14 0.8(7) . . . . ?
C9 C8 C13 C14 176.8(5) . . . . ?
C6 C5 C14 C13 2.8(8) . . . . ?
N1 C5 C14 C13 -172.4(4) . . . . ?
C6 C5 C14 C15 -178.2(5) . . . . ?
N1 C5 C14 C15 6.7(7) . . . . ?
C12 C13 C14 C5 176.6(5) . . . . ?
C8 C13 C14 C5 -1.7(7) . . . . ?
C12 C13 C14 C15 -2.5(7) . . . . ?
C8 C13 C14 C15 179.2(4) . . . . ?
C5 C14 C15 C24 -79.9(6) . . . . ?
C13 C14 C15 C24 99.1(5) . . . . ?
C5 C14 C15 C16 100.3(6) . . . . ?
C13 C14 C15 C16 -80.7(6) . . . . ?
C24 C15 C16 C17 178.4(5) . . . . ?
C14 C15 C16 C17 -1.8(7) . . . . ?
C24 C15 C16 C21 1.7(7) . . . . ?
C14 C15 C16 C21 -178.5(4) . . . . ?
C15 C16 C17 C18 -179.1(5) . . . . ?
C21 C16 C17 C18 -2.3(8) . . . . ?
C16 C17 C18 C19 1.9(9) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C19 C20 C21 C22 -178.4(5) . . . . ?
C19 C20 C21 C16 -0.8(7) . . . . ?
C17 C16 C21 C20 1.7(7) . . . . ?
C15 C16 C21 C20 178.7(4) . . . . ?
C17 C16 C21 C22 179.4(5) . . . . ?
C15 C16 C21 C22 -3.7(7) . . . . ?
C20 C21 C22 C23 -179.1(5) . . . . ?
C16 C21 C22 C23 3.3(8) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C16 C15 C24 C23 0.8(7) . . . . ?
C14 C15 C24 C23 -179.1(4) . . . . ?
C16 C15 C24 P1 -177.2(4) . . . . ?
C14 C15 C24 P1 3.0(6) . . . . ?
C22 C23 C24 C15 -1.2(8) . . . . ?
C22 C23 C24 P1 176.6(4) . . . . ?
C31 P1 C24 C15 -82.6(4) . . . . ?
C25 P1 C24 C15 170.8(4) . . . . ?
C31 P1 C24 C23 99.5(5) . . . . ?
C25 P1 C24 C23 -7.0(5) . . . . ?
C31 P1 C25 C30 12.4(5) . . . . ?
C24 P1 C25 C30 117.8(5) . . . . ?
C31 P1 C25 C26 -173.8(4) . . . . ?
C24 P1 C25 C26 -68.3(5) . . . . ?
C30 C25 C26 C27 -1.9(9) . . . . ?
P1 C25 C26 C27 -176.0(5) . . . . ?
C25 C26 C27 C28 1.5(10) . . . . ?
C26 C27 C28 C29 -0.2(11) . . . . ?
C27 C28 C29 C30 -0.6(11) . . . . ?
C26 C25 C30 C29 1.1(9) . . . . ?
P1 C25 C30 C29 174.7(5) . . . . ?
C28 C29 C30 C25 0.2(10) . . . . ?
C24 P1 C31 C32 -36.5(6) . . . . ?
C25 P1 C31 C32 69.9(6) . . . . ?
C24 P1 C31 C36 141.0(5) . . . . ?
C25 P1 C31 C36 -112.6(5) . . . . ?
C36 C31 C32 C33 0.6(11) . . . . ?
P1 C31 C32 C33 178.1(6) . . . . ?
C31 C32 C33 C34 2.1(12) . . . . ?
C32 C33 C34 C35 -4.2(16) . . . . ?
C33 C34 C35 C36 3.6(19) . . . . ?
C32 C31 C36 C35 -1.3(11) . . . . ?
P1 C31 C36 C35 -179.0(7) . . . . ?
C34 C35 C36 C31 -0.7(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B I1 0.83(2) 2.66(3) 3.477(8) 168(8) 1_554
O1 H1A I1 0.83(2) 2.65(4) 3.439(8) 158(7) 4_566

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.089


_database_code_depnum_ccdc_archive 'CCDC 909182'
#######################################################################
#
#                 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_dm12272
#TrackingRef 'dm12272.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H51 B F24 Ir N2 P'
_chemical_formula_weight         1682.17

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   17.4690(12)
_cell_length_b                   19.7716(14)
_cell_length_c                   19.8753(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6864.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9549
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      29.91

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3336
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_T_max  0.7884
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64823
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         29.94
_reflns_number_total             19879
_reflns_number_gt                17903
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+3.2932P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         19879
_refine_ls_number_parameters     946
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.242
_refine_ls_shift/su_max          0.005
_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 0.127417(7) 0.764392(7) 0.374033(7) 0.01854(4) Uani 1 1 d . . .
N1 N 0.25762(16) 0.76933(18) 0.27403(14) 0.0195(6) Uani 1 1 d . . .
N2 N 0.19907(19) 0.67451(18) 0.26370(17) 0.0226(7) Uani 1 1 d U . .
P1 P 0.22457(5) 0.74313(5) 0.45109(4) 0.01644(17) Uani 1 1 d . . .
B1 B 0.3712(2) 0.68503(19) 0.00589(19) 0.0189(7) Uani 1 1 d . . .
C1 C 0.19784(19) 0.7339(2) 0.29842(17) 0.0184(6) Uani 1 1 d U . .
C2 C 0.1450(3) 0.6189(2) 0.2718(2) 0.0323(9) Uani 1 1 d . . .
H2A H 0.1071 0.6309 0.3061 0.049 Uiso 1 1 calc R . .
H2B H 0.1726 0.5782 0.2859 0.049 Uiso 1 1 calc R . .
H2C H 0.1191 0.6104 0.2289 0.049 Uiso 1 1 calc R . .
C3 C 0.2597(2) 0.6737(2) 0.2190(2) 0.0292(9) Uani 1 1 d . . .
H3A H 0.2725 0.6379 0.1891 0.035 Uiso 1 1 calc R . .
C4 C 0.2973(2) 0.7327(2) 0.22547(18) 0.0259(7) Uani 1 1 d . . .
H4A H 0.3418 0.7465 0.2017 0.031 Uiso 1 1 calc R . .
C5 C 0.2784(2) 0.8340(2) 0.30181(18) 0.0204(7) Uani 1 1 d . . .
C6 C 0.2472(2) 0.8931(2) 0.2752(2) 0.0285(8) Uani 1 1 d . . .
H6A H 0.2154 0.8910 0.2366 0.034 Uiso 1 1 calc R . .
C7 C 0.2624(3) 0.9541(2) 0.3046(2) 0.0306(9) Uani 1 1 d . . .
H7A H 0.2406 0.9943 0.2869 0.037 Uiso 1 1 calc R . .
C8 C 0.3113(2) 0.9573(2) 0.3621(2) 0.0278(8) Uani 1 1 d . . .
C9 C 0.3257(3) 1.0196(2) 0.3954(2) 0.0359(10) Uani 1 1 d . . .
H9A H 0.3011 1.0597 0.3804 0.043 Uiso 1 1 calc R . .
C10 C 0.3749(3) 1.0221(2) 0.4487(2) 0.0375(10) Uani 1 1 d . . .
H10A H 0.3839 1.0638 0.4711 0.045 Uiso 1 1 calc R . .
C11 C 0.4123(3) 0.9630(3) 0.4706(2) 0.0365(10) Uani 1 1 d . . .
H11A H 0.4480 0.9656 0.5066 0.044 Uiso 1 1 calc R . .
C12 C 0.3982(2) 0.9020(2) 0.4407(2) 0.0299(9) Uani 1 1 d . . .
H12A H 0.4231 0.8624 0.4567 0.036 Uiso 1 1 calc R . .
C13 C 0.3465(2) 0.8975(2) 0.38600(19) 0.0239(8) Uani 1 1 d . . .
C14 C 0.3275(2) 0.83437(19) 0.35648(18) 0.0198(7) Uani 1 1 d U . .
C15 C 0.36176(17) 0.76952(18) 0.38043(17) 0.0196(6) Uani 1 1 d . . .
C16 C 0.32340(18) 0.72558(19) 0.42291(17) 0.0186(7) Uani 1 1 d . . .
C17 C 0.3605(2) 0.6658(2) 0.44570(18) 0.0217(7) Uani 1 1 d . . .
H17A H 0.3348 0.6362 0.4757 0.026 Uiso 1 1 calc R . .
C18 C 0.4337(2) 0.6507(2) 0.4246(2) 0.0254(8) Uani 1 1 d . . .
H18A H 0.4575 0.6103 0.4398 0.031 Uiso 1 1 calc R . .
C19 C 0.47369(19) 0.6941(2) 0.3807(2) 0.0254(8) Uani 1 1 d . . .
C20 C 0.5501(2) 0.6790(3) 0.3597(2) 0.0321(10) Uani 1 1 d . . .
H20A H 0.5748 0.6392 0.3754 0.039 Uiso 1 1 calc R . .
C21 C 0.5874(2) 0.7217(3) 0.3173(2) 0.0396(13) Uani 1 1 d . . .
H21A H 0.6380 0.7112 0.3032 0.048 Uiso 1 1 calc R . .
C22 C 0.5522(2) 0.7812(3) 0.2939(2) 0.0381(12) Uani 1 1 d . . .
H22A H 0.5790 0.8101 0.2639 0.046 Uiso 1 1 calc R . .
C23 C 0.4793(2) 0.7980(3) 0.3141(2) 0.0311(9) Uani 1 1 d . . .
H23A H 0.4561 0.8385 0.2985 0.037 Uiso 1 1 calc R . .
C24 C 0.43829(19) 0.7540(2) 0.35894(17) 0.0226(8) Uani 1 1 d . . .
C25 C 0.2382(2) 0.8043(2) 0.5184(2) 0.0296(9) Uani 1 1 d . . .
C26 C 0.2219(3) 0.8731(2) 0.5037(3) 0.0426(12) Uani 1 1 d U . .
H26A H 0.2029 0.8850 0.4605 0.051 Uiso 1 1 calc R . .
C27 C 0.2332(4) 0.9228(4) 0.5514(4) 0.069(2) Uani 1 1 d . . .
H27A H 0.2223 0.9688 0.5414 0.083 Uiso 1 1 calc R . .
C28 C 0.2610(3) 0.9042(4) 0.6144(4) 0.0674(19) Uani 1 1 d U . .
H28A H 0.2687 0.9381 0.6476 0.081 Uiso 1 1 calc R . .
C29 C 0.2774(3) 0.8386(4) 0.6295(3) 0.068(2) Uani 1 1 d . . .
H29A H 0.2962 0.8272 0.6729 0.081 Uiso 1 1 calc R . .
C30 C 0.2666(2) 0.7875(3) 0.5810(2) 0.0460(14) Uani 1 1 d . . .
H30A H 0.2787 0.7418 0.5913 0.055 Uiso 1 1 calc R . .
C31 C 0.1928(2) 0.6639(2) 0.48827(19) 0.0209(7) Uani 1 1 d . . .
C32 C 0.1554(2) 0.6600(2) 0.5499(2) 0.0324(9) Uani 1 1 d U . .
H32A H 0.1548 0.6979 0.5794 0.039 Uiso 1 1 calc R . .
C33 C 0.1187(3) 0.5998(3) 0.5683(3) 0.0463(13) Uani 1 1 d . . .
H33A H 0.0934 0.5970 0.6105 0.056 Uiso 1 1 calc R . .
C34 C 0.1186(3) 0.5452(2) 0.5266(3) 0.0465(13) Uani 1 1 d . . .
H34A H 0.0928 0.5051 0.5398 0.056 Uiso 1 1 calc R . .
C35 C 0.1559(3) 0.5475(2) 0.4651(3) 0.0348(10) Uani 1 1 d . . .
H35A H 0.1562 0.5092 0.4362 0.042 Uiso 1 1 calc R . .
C36 C 0.1928(2) 0.6066(2) 0.4465(2) 0.0255(8) Uani 1 1 d . . .
H36A H 0.2187 0.6084 0.4046 0.031 Uiso 1 1 calc R . .
C37 C 0.0559(3) 0.8180(3) 0.4482(2) 0.0335(10) Uani 1 1 d . . .
H37A H 0.0839 0.8313 0.4900 0.040 Uiso 1 1 calc R . .
C38 C 0.0343(2) 0.7508(3) 0.4467(2) 0.0434(12) Uani 1 1 d U . .
H38A H 0.0501 0.7251 0.4877 0.052 Uiso 1 1 calc R . .
C39 C -0.0349(3) 0.7206(4) 0.4118(3) 0.0545(11) Uani 1 1 d U . .
H39A H -0.0307 0.6707 0.4135 0.065 Uiso 1 1 calc R . .
H39B H -0.0813 0.7336 0.4373 0.065 Uiso 1 1 calc R . .
C40 C -0.0450(3) 0.7414(4) 0.3406(3) 0.0543(12) Uani 1 1 d U . .
H40A H -0.0806 0.7804 0.3391 0.065 Uiso 1 1 calc R . .
H40B H -0.0691 0.7037 0.3157 0.065 Uiso 1 1 calc R . .
C41 C 0.0289(2) 0.7611(3) 0.3049(2) 0.0309(9) Uani 1 1 d . . .
H41A H 0.0386 0.7361 0.2620 0.037 Uiso 1 1 calc R . .
C42 C 0.0587(3) 0.8269(2) 0.3064(2) 0.0287(9) Uani 1 1 d . . .
H42A H 0.0862 0.8399 0.2641 0.034 Uiso 1 1 calc R . .
C43 C 0.0273(4) 0.8859(3) 0.3442(3) 0.0565(18) Uani 1 1 d . . .
H43A H 0.0643 0.9236 0.3406 0.068 Uiso 1 1 calc R . .
H43B H -0.0204 0.9006 0.3216 0.068 Uiso 1 1 calc R . .
C44 C 0.0101(4) 0.8749(3) 0.4164(3) 0.0549(17) Uani 1 1 d . . .
H44A H -0.0451 0.8648 0.4213 0.066 Uiso 1 1 calc R . .
H44B H 0.0206 0.9173 0.4413 0.066 Uiso 1 1 calc R . .
C45 C 0.3828(2) 0.64048(18) -0.06322(18) 0.0188(6) Uani 1 1 d U . .
C46 C 0.4485(2) 0.60234(19) -0.07722(19) 0.0210(7) Uani 1 1 d U . .
H46A H 0.4881 0.5999 -0.0446 0.025 Uiso 1 1 calc R . .
C47 C 0.4570(2) 0.56765(19) -0.13826(19) 0.0227(7) Uani 1 1 d U . .
C48 C 0.4005(2) 0.5702(2) -0.1878(2) 0.0280(8) Uani 1 1 d . . .
H48A H 0.4066 0.5472 -0.2294 0.034 Uiso 1 1 calc R . .
C49 C 0.3355(3) 0.6071(3) -0.1741(2) 0.0367(9) Uani 1 1 d U . .
C50 C 0.3258(2) 0.6411(2) -0.1132(2) 0.0252(8) Uani 1 1 d . . .
H50A H 0.2797 0.6652 -0.1053 0.030 Uiso 1 1 calc R . .
C51 C 0.2740(3) 0.6111(4) -0.2263(3) 0.0562(10) Uani 1 1 d U . .
C52 C 0.5264(3) 0.5251(2) -0.1517(2) 0.0294(8) Uani 1 1 d U . .
C53 C 0.2825(2) 0.6741(2) 0.03264(18) 0.0188(7) Uani 1 1 d U . .
C54 C 0.2489(2) 0.6103(2) 0.0349(2) 0.0227(7) Uani 1 1 d . . .
H54A H 0.2775 0.5725 0.0197 0.027 Uiso 1 1 calc R . .
C55 C 0.1746(2) 0.6000(2) 0.0588(2) 0.0296(8) Uani 1 1 d U . .
C56 C 0.1303(2) 0.65439(19) 0.08000(18) 0.0236(7) Uani 1 1 d U . .
H56A H 0.0794 0.6479 0.0953 0.028 Uiso 1 1 calc R . .
C57 C 0.1623(2) 0.71800(19) 0.07815(18) 0.0202(7) Uani 1 1 d . . .
C58 C 0.23705(19) 0.72749(19) 0.05475(17) 0.0187(7) Uani 1 1 d . . .
H58A H 0.2575 0.7720 0.0539 0.022 Uiso 1 1 calc R . .
C59 C 0.1420(3) 0.5301(2) 0.0604(3) 0.0418(8) Uani 1 1 d U . .
C60 C 0.1191(2) 0.7779(2) 0.10246(18) 0.0253(8) Uani 1 1 d . . .
C61 C 0.38533(18) 0.76573(19) -0.01090(18) 0.0209(6) Uani 1 1 d . . .
C62 C 0.3966(2) 0.8125(2) 0.0415(2) 0.0279(8) Uani 1 1 d . . .
H62A H 0.3964 0.7965 0.0865 0.033 Uiso 1 1 calc R . .
C63 C 0.4080(3) 0.8812(2) 0.0304(2) 0.0319(9) Uani 1 1 d . . .
C64 C 0.4080(3) 0.9074(2) -0.0344(3) 0.0351(10) Uani 1 1 d . . .
H64A H 0.4151 0.9543 -0.0423 0.042 Uiso 1 1 calc R . .
C65 C 0.3973(2) 0.8628(2) -0.0865(2) 0.0269(8) Uani 1 1 d U . .
C66 C 0.3864(2) 0.7938(2) -0.07560(19) 0.0228(7) Uani 1 1 d U . .
H66A H 0.3795 0.7649 -0.1133 0.027 Uiso 1 1 calc R . .
C67 C 0.4202(4) 0.9265(3) 0.0904(3) 0.0507(14) Uani 1 1 d . . .
C68 C 0.4000(3) 0.8873(2) -0.1577(3) 0.0373(11) Uani 1 1 d . . .
C69 C 0.4322(2) 0.66279(19) 0.06500(19) 0.0196(7) Uani 1 1 d . . .
C70 C 0.5054(2) 0.6924(2) 0.06976(19) 0.0223(7) Uani 1 1 d . . .
H70A H 0.5203 0.7245 0.0367 0.027 Uiso 1 1 calc R . .
C71 C 0.55650(19) 0.6764(2) 0.1208(2) 0.0246(7) Uani 1 1 d . . .
C72 C 0.5387(3) 0.6291(2) 0.1697(2) 0.0297(9) Uani 1 1 d . . .
H72A H 0.5737 0.6187 0.2048 0.036 Uiso 1 1 calc R . .
C73 C 0.4672(3) 0.5971(2) 0.1654(2) 0.0303(8) Uani 1 1 d U . .
C74 C 0.4159(2) 0.61383(19) 0.1148(2) 0.0229(8) Uani 1 1 d . . .
H74A H 0.3678 0.5914 0.1135 0.027 Uiso 1 1 calc R . .
C75 C 0.4466(3) 0.5447(3) 0.2162(3) 0.0444(9) Uani 1 1 d U . .
C76 C 0.6333(2) 0.7119(2) 0.1218(2) 0.0338(9) Uani 1 1 d . . .
F1 F 0.2054(2) 0.6121(3) -0.2039(2) 0.0944(14) Uani 1 1 d U . .
F2 F 0.2747(4) 0.6703(3) -0.2585(3) 0.1196(17) Uani 1 1 d U . .
F3 F 0.2781(3) 0.5659(3) -0.2723(2) 0.1024(15) Uani 1 1 d U . .
F4 F 0.5506(3) 0.5290(2) -0.21408(16) 0.0843(16) Uani 1 1 d . . .
F5 F 0.51316(19) 0.45955(15) -0.1388(2) 0.0582(10) Uani 1 1 d . . .
F6 F 0.58640(16) 0.54023(16) -0.11282(19) 0.0500(8) Uani 1 1 d . . .
F7 F 0.1028(3) 0.5149(2) 0.0069(3) 0.1008(14) Uani 1 1 d U . .
F8 F 0.1913(2) 0.48213(18) 0.0668(3) 0.0871(12) Uani 1 1 d U . .
F9 F 0.0917(3) 0.52111(19) 0.1098(3) 0.0854(13) Uani 1 1 d U . .
F10 F 0.14953(18) 0.80403(17) 0.15882(14) 0.0481(8) Uani 1 1 d . . .
F11 F 0.04645(14) 0.76473(16) 0.1178(2) 0.0565(9) Uani 1 1 d . . .
F12 F 0.1177(2) 0.82858(14) 0.05897(13) 0.0441(7) Uani 1 1 d . . .
F13 F 0.3755(3) 0.5246(3) 0.2135(3) 0.0988(14) Uani 1 1 d U . .
F14 F 0.4786(4) 0.4842(2) 0.1997(3) 0.0984(14) Uani 1 1 d U . .
F15 F 0.4697(4) 0.5556(2) 0.2746(2) 0.1032(14) Uani 1 1 d U . .
F16 F 0.62783(17) 0.77730(16) 0.1138(3) 0.0812(15) Uani 1 1 d . . .
F17 F 0.67915(16) 0.68799(17) 0.07330(14) 0.0414(7) Uani 1 1 d . . .
F18 F 0.67194(17) 0.7008(3) 0.17855(15) 0.0660(12) Uani 1 1 d . . .
F19 F 0.3407(2) 0.8669(3) -0.1940(2) 0.0788(14) Uani 1 1 d . . .
F20 F 0.4003(3) 0.95460(18) -0.1619(2) 0.0828(15) Uani 1 1 d . . .
F21 F 0.4619(2) 0.8683(3) -0.18936(18) 0.0758(13) Uani 1 1 d . . .
F22 F 0.4371(3) 0.98944(18) 0.0738(2) 0.0774(13) Uani 1 1 d . . .
F23 F 0.3565(3) 0.9321(2) 0.1268(2) 0.0957(17) Uani 1 1 d . . .
F24 F 0.4728(4) 0.9049(2) 0.1304(3) 0.126(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01536(5) 0.02135(6) 0.01892(5) 0.00247(6) 0.00210(5) 0.00204(5)
N1 0.0172(12) 0.0248(16) 0.0163(12) 0.0018(13) -0.0003(10) -0.0004(13)
N2 0.0235(14) 0.0214(16) 0.0230(15) -0.0025(13) -0.0039(12) 0.0014(13)
P1 0.0156(3) 0.0162(4) 0.0174(4) -0.0007(3) 0.0020(3) 0.0000(3)
B1 0.0189(15) 0.0173(15) 0.0206(16) -0.0019(13) 0.0031(16) -0.0024(15)
C1 0.0195(13) 0.0185(15) 0.0172(14) 0.0013(15) -0.0034(11) -0.0002(15)
C2 0.041(2) 0.0216(19) 0.035(2) -0.0024(16) -0.0046(18) -0.0052(17)
C3 0.032(2) 0.035(2) 0.0212(18) -0.0078(16) -0.0003(16) 0.0126(18)
C4 0.0210(15) 0.039(2) 0.0181(15) -0.0029(17) 0.0009(12) 0.0038(17)
C5 0.0185(15) 0.0250(18) 0.0177(16) 0.0019(14) 0.0007(13) -0.0035(14)
C6 0.0298(19) 0.028(2) 0.0274(19) 0.0062(16) -0.0074(16) -0.0056(16)
C7 0.035(2) 0.026(2) 0.031(2) 0.0063(17) -0.0069(17) -0.0020(17)
C8 0.0297(18) 0.0242(19) 0.030(2) 0.0052(16) 0.0010(15) -0.0078(15)
C9 0.044(2) 0.021(2) 0.042(2) 0.0028(18) -0.006(2) -0.0090(18)
C10 0.051(3) 0.027(2) 0.035(2) -0.0030(17) -0.009(2) -0.013(2)
C11 0.044(2) 0.039(3) 0.027(2) -0.0016(18) -0.0095(18) -0.014(2)
C12 0.032(2) 0.034(2) 0.0242(19) 0.0023(17) -0.0059(16) -0.0079(17)
C13 0.0228(15) 0.0253(18) 0.0237(19) 0.0016(14) 0.0024(14) -0.0058(14)
C14 0.0182(14) 0.0205(16) 0.0207(16) 0.0005(13) 0.0007(12) -0.0041(13)
C15 0.0169(13) 0.0254(16) 0.0166(13) -0.0002(14) -0.0020(12) -0.0018(12)
C16 0.0146(13) 0.0235(19) 0.0177(15) -0.0013(13) -0.0003(11) -0.0021(13)
C17 0.0211(17) 0.0237(17) 0.0204(16) -0.0023(13) -0.0017(13) 0.0038(14)
C18 0.0226(17) 0.030(2) 0.0235(18) -0.0037(16) -0.0034(14) 0.0070(15)
C19 0.0176(14) 0.039(2) 0.0195(17) -0.0099(17) -0.0021(14) 0.0031(14)
C20 0.0201(16) 0.053(3) 0.024(2) -0.0142(18) -0.0024(14) 0.0065(17)
C21 0.0187(17) 0.075(4) 0.0249(19) -0.018(2) 0.0010(14) 0.001(2)
C22 0.0231(18) 0.067(4) 0.0237(19) -0.005(2) 0.0032(15) -0.011(2)
C23 0.0235(18) 0.046(3) 0.0237(19) 0.0012(19) 0.0038(15) -0.0076(18)
C24 0.0171(14) 0.034(2) 0.0164(15) -0.0036(13) 0.0004(11) -0.0056(13)
C25 0.0207(17) 0.033(2) 0.035(2) -0.0161(18) 0.0081(16) -0.0066(16)
C26 0.044(2) 0.030(2) 0.053(3) -0.012(2) 0.024(2) -0.0099(19)
C27 0.056(3) 0.049(4) 0.103(6) -0.041(4) 0.037(4) -0.020(3)
C28 0.044(3) 0.081(4) 0.078(4) -0.052(3) 0.014(3) -0.016(3)
C29 0.023(2) 0.130(7) 0.050(3) -0.052(4) -0.006(2) 0.004(3)
C30 0.0171(17) 0.083(4) 0.038(2) -0.028(3) -0.0029(16) 0.006(2)
C31 0.0172(15) 0.0233(18) 0.0223(17) 0.0056(14) -0.0027(13) 0.0015(14)
C32 0.0308(18) 0.030(2) 0.036(2) 0.0090(17) 0.0116(17) 0.0050(17)
C33 0.038(2) 0.040(3) 0.060(3) 0.027(2) 0.023(2) 0.008(2)
C34 0.033(2) 0.028(2) 0.079(4) 0.030(2) 0.004(2) 0.000(2)
C35 0.0301(19) 0.024(2) 0.050(3) 0.0049(19) -0.0125(19) -0.0042(17)
C36 0.0259(18) 0.0231(19) 0.0277(19) 0.0063(16) -0.0066(15) -0.0029(15)
C37 0.033(2) 0.048(3) 0.0194(18) 0.0044(18) 0.0078(16) 0.020(2)
C38 0.0169(14) 0.079(3) 0.0341(18) 0.014(2) 0.0066(14) -0.0024(18)
C39 0.0274(15) 0.087(3) 0.0490(19) 0.012(2) 0.0053(15) -0.0103(18)
C40 0.0244(16) 0.088(3) 0.050(2) 0.010(2) 0.0002(16) -0.013(2)
C41 0.0169(15) 0.048(2) 0.0278(18) 0.002(2) -0.0054(14) 0.0012(19)
C42 0.032(2) 0.034(2) 0.0203(18) 0.0052(16) 0.0042(16) 0.0126(18)
C43 0.094(5) 0.043(3) 0.033(3) 0.011(2) 0.013(3) 0.042(3)
C44 0.076(4) 0.055(4) 0.034(3) 0.010(2) 0.015(3) 0.039(3)
C45 0.0175(15) 0.0164(15) 0.0226(15) -0.0018(12) 0.0024(13) -0.0021(13)
C46 0.0235(16) 0.0182(16) 0.0214(16) 0.0000(13) 0.0035(13) -0.0002(13)
C47 0.0259(16) 0.0189(16) 0.0233(18) 0.0003(13) 0.0064(13) -0.0003(13)
C48 0.035(2) 0.0225(19) 0.0269(19) -0.0061(16) 0.0069(16) -0.0028(16)
C49 0.0315(18) 0.050(2) 0.0285(18) -0.0125(18) -0.0085(16) 0.0046(18)
C50 0.0202(15) 0.0259(19) 0.029(2) -0.0043(15) 0.0015(14) 0.0004(14)
C51 0.0459(18) 0.082(2) 0.0409(18) -0.0180(18) -0.0187(16) 0.0113(19)
C52 0.040(2) 0.0242(19) 0.0244(17) -0.0016(15) 0.0066(16) 0.0079(17)
C53 0.0179(14) 0.0212(17) 0.0173(15) -0.0017(13) 0.0007(12) -0.0023(13)
C54 0.0203(16) 0.0217(18) 0.0260(18) -0.0038(15) 0.0022(14) 0.0009(14)
C55 0.0240(15) 0.0219(16) 0.043(2) -0.0051(15) 0.0053(15) -0.0055(13)
C56 0.0180(14) 0.0275(17) 0.0254(16) -0.0028(13) 0.0022(15) -0.0031(15)
C57 0.0182(15) 0.0234(18) 0.0190(16) -0.0020(13) -0.0009(12) 0.0041(13)
C58 0.0177(14) 0.0203(18) 0.0182(15) -0.0032(13) -0.0014(11) 0.0014(13)
C59 0.0361(17) 0.0274(16) 0.062(2) -0.0054(16) 0.0081(15) -0.0114(14)
C60 0.0245(17) 0.032(2) 0.0195(15) -0.0058(13) -0.0005(14) 0.0060(16)
C61 0.0166(14) 0.0203(15) 0.0258(15) 0.0003(15) 0.0033(12) -0.0020(14)
C62 0.0281(18) 0.0252(19) 0.030(2) -0.0018(16) 0.0055(16) -0.0030(15)
C63 0.034(2) 0.0203(19) 0.041(2) -0.0069(17) 0.0029(18) -0.0020(16)
C64 0.033(2) 0.020(2) 0.053(3) -0.0010(19) 0.006(2) 0.0003(17)
C65 0.0226(16) 0.0221(18) 0.036(2) 0.0054(16) 0.0038(15) 0.0006(14)
C66 0.0206(16) 0.0208(16) 0.0270(17) 0.0006(14) 0.0029(13) 0.0007(14)
C67 0.069(4) 0.027(2) 0.057(3) -0.017(2) -0.003(3) -0.005(3)
C68 0.034(2) 0.028(2) 0.050(3) 0.014(2) 0.002(2) 0.0017(18)
C69 0.0189(15) 0.0189(17) 0.0208(16) -0.0034(14) 0.0029(13) 0.0011(13)
C70 0.0210(16) 0.0226(18) 0.0232(17) -0.0036(14) 0.0047(13) -0.0018(14)
C71 0.0195(14) 0.0307(18) 0.0235(17) -0.0087(17) 0.0002(15) 0.0009(13)
C72 0.030(2) 0.035(2) 0.0234(18) -0.0051(17) -0.0024(16) 0.0024(18)
C73 0.0367(18) 0.0286(18) 0.0255(17) 0.0033(15) 0.0031(15) -0.0009(15)
C74 0.0256(16) 0.0174(16) 0.026(2) -0.0035(14) 0.0027(15) 0.0004(13)
C75 0.0535(18) 0.0404(17) 0.0394(16) 0.0109(15) -0.0023(16) -0.0073(16)
C76 0.0252(17) 0.047(2) 0.0295(18) -0.010(2) 0.000(2) -0.0128(17)
F1 0.0478(19) 0.173(4) 0.062(2) -0.031(3) -0.0222(18) 0.015(2)
F2 0.131(3) 0.121(4) 0.107(3) 0.035(3) -0.071(3) -0.008(3)
F3 0.085(3) 0.144(4) 0.078(2) -0.068(3) -0.045(2) 0.039(3)
F4 0.100(3) 0.123(4) 0.0306(16) 0.023(2) 0.0280(18) 0.083(3)
F5 0.0524(17) 0.0225(13) 0.100(3) -0.0013(17) -0.0085(19) 0.0072(12)
F6 0.0323(13) 0.0430(16) 0.075(2) -0.0202(16) -0.0013(14) 0.0116(12)
F7 0.139(3) 0.067(2) 0.097(3) -0.004(2) -0.043(2) -0.047(2)
F8 0.0499(19) 0.0295(16) 0.182(4) 0.007(2) 0.023(2) -0.0064(15)
F9 0.094(3) 0.0470(19) 0.115(3) -0.015(2) 0.062(2) -0.0283(18)
F10 0.0535(17) 0.0563(19) 0.0346(14) -0.0236(14) -0.0185(13) 0.0285(15)
F11 0.0241(11) 0.0407(15) 0.105(3) -0.015(2) 0.0188(15) 0.0031(11)
F12 0.0639(19) 0.0335(14) 0.0348(13) 0.0058(11) 0.0064(14) 0.0265(15)
F13 0.076(2) 0.110(3) 0.110(3) 0.077(2) -0.007(2) -0.020(3)
F14 0.158(4) 0.047(2) 0.091(3) 0.021(2) 0.022(3) 0.006(2)
F15 0.192(3) 0.077(2) 0.0408(18) 0.0085(18) -0.015(2) -0.054(3)
F16 0.0302(14) 0.0356(16) 0.178(5) -0.010(2) -0.022(3) -0.0084(13)
F17 0.0335(14) 0.059(2) 0.0317(14) -0.0047(13) 0.0078(11) -0.0131(13)
F18 0.0330(15) 0.138(4) 0.0270(14) -0.0028(19) -0.0064(12) -0.029(2)
F19 0.075(3) 0.107(4) 0.054(2) 0.038(2) -0.025(2) -0.036(2)
F20 0.151(5) 0.0360(18) 0.061(2) 0.0215(17) 0.008(3) 0.005(2)
F21 0.062(2) 0.121(4) 0.0441(19) 0.034(2) 0.0238(17) 0.035(2)
F22 0.121(4) 0.0288(17) 0.083(3) -0.0193(18) 0.012(3) -0.018(2)
F23 0.139(4) 0.074(3) 0.074(3) -0.046(2) 0.052(3) -0.034(3)
F24 0.201(6) 0.063(3) 0.115(4) -0.048(3) -0.106(5) 0.038(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 C1 2.033(4) . ?
Ir1 C42 2.186(4) . ?
Ir1 C38 2.192(4) . ?
Ir1 C41 2.203(4) . ?
Ir1 C37 2.204(4) . ?
Ir1 P1 2.3243(9) . ?
N1 C1 1.347(5) . ?
N1 C4 1.392(5) . ?
N1 C5 1.439(5) . ?
N2 C1 1.363(5) . ?
N2 C3 1.382(5) . ?
N2 C2 1.457(5) . ?
P1 C31 1.818(4) . ?
P1 C25 1.820(4) . ?
P1 C16 1.848(3) . ?
B1 C69 1.646(6) . ?
B1 C45 1.644(5) . ?
B1 C61 1.649(6) . ?
B1 C53 1.653(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.345(7) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C14 1.384(5) . ?
C5 C6 1.394(6) . ?
C6 C7 1.366(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.428(6) . ?
C7 H7A 0.9500 . ?
C8 C13 1.414(6) . ?
C8 C9 1.421(6) . ?
C9 C10 1.366(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.407(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.369(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.416(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.419(5) . ?
C14 C15 1.493(5) . ?
C15 C16 1.384(5) . ?
C15 C24 1.437(5) . ?
C16 C17 1.422(5) . ?
C17 C18 1.378(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.408(6) . ?
C18 H18A 0.9500 . ?
C19 C24 1.405(6) . ?
C19 C20 1.430(5) . ?
C20 C21 1.359(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.405(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.377(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.435(5) . ?
C23 H23A 0.9500 . ?
C25 C30 1.379(7) . ?
C25 C26 1.420(7) . ?
C26 C27 1.379(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.393(12) . ?
C27 H27A 0.9500 . ?
C28 C29 1.362(11) . ?
C28 H28A 0.9500 . ?
C29 C30 1.410(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.391(6) . ?
C31 C36 1.405(6) . ?
C32 C33 1.401(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.360(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.384(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(8) . ?
C37 C44 1.519(7) . ?
C37 H37A 1.0000 . ?
C38 C39 1.514(7) . ?
C38 H38A 1.0000 . ?
C39 C40 1.484(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.524(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.403(7) . ?
C41 H41A 1.0000 . ?
C42 C43 1.492(7) . ?
C42 H42A 1.0000 . ?
C43 C44 1.484(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.401(5) . ?
C45 C50 1.406(5) . ?
C46 C47 1.402(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.396(6) . ?
C47 C52 1.499(6) . ?
C48 C49 1.377(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.394(6) . ?
C49 C51 1.495(7) . ?
C50 H50A 0.9500 . ?
C51 F1 1.278(7) . ?
C51 F3 1.281(7) . ?
C51 F2 1.336(9) . ?
C52 F4 1.312(5) . ?
C52 F6 1.337(6) . ?
C52 F5 1.340(5) . ?
C53 C54 1.392(5) . ?
C53 C58 1.392(5) . ?
C54 C55 1.398(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.390(6) . ?
C55 C59 1.494(6) . ?
C56 C57 1.376(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.399(5) . ?
C57 C60 1.485(5) . ?
C58 H58A 0.9500 . ?
C59 F8 1.287(6) . ?
C59 F7 1.300(7) . ?
C59 F9 1.329(6) . ?
C60 F12 1.324(5) . ?
C60 F11 1.330(5) . ?
C60 F10 1.344(4) . ?
C61 C66 1.401(5) . ?
C61 C62 1.407(5) . ?
C62 C63 1.390(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.387(7) . ?
C63 C67 1.507(7) . ?
C64 C65 1.374(7) . ?
C64 H64A 0.9500 . ?
C65 C66 1.394(6) . ?
C65 C68 1.495(6) . ?
C66 H66A 0.9500 . ?
C67 F24 1.288(8) . ?
C67 F22 1.322(7) . ?
C67 F23 1.331(7) . ?
C68 F21 1.306(6) . ?
C68 F19 1.325(6) . ?
C68 F20 1.334(6) . ?
C69 C70 1.409(5) . ?
C69 C74 1.413(5) . ?
C70 C71 1.388(5) . ?
C70 H70A 0.9500 . ?
C71 C72 1.383(6) . ?
C71 C76 1.514(5) . ?
C72 C73 1.403(6) . ?
C72 H72A 0.9500 . ?
C73 C74 1.387(6) . ?
C73 C75 1.490(7) . ?
C74 H74A 0.9500 . ?
C75 F15 1.247(7) . ?
C75 F13 1.305(7) . ?
C75 F14 1.360(8) . ?
C76 F16 1.307(6) . ?
C76 F18 1.333(6) . ?
C76 F17 1.339(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C42 92.57(15) . . ?
C1 Ir1 C38 154.1(2) . . ?
C42 Ir1 C38 93.86(18) . . ?
C1 Ir1 C41 90.15(15) . . ?
C42 Ir1 C41 37.27(19) . . ?
C38 Ir1 C41 80.07(15) . . ?
C1 Ir1 C37 168.47(17) . . ?
C42 Ir1 C37 80.13(14) . . ?
C38 Ir1 C37 36.6(2) . . ?
C41 Ir1 C37 89.36(17) . . ?
C1 Ir1 P1 89.52(9) . . ?
C42 Ir1 P1 155.31(13) . . ?
C38 Ir1 P1 94.93(12) . . ?
C41 Ir1 P1 167.40(15) . . ?
C37 Ir1 P1 93.45(12) . . ?
C1 N1 C4 111.4(3) . . ?
C1 N1 C5 121.3(3) . . ?
C4 N1 C5 127.1(3) . . ?
C1 N2 C3 110.4(3) . . ?
C1 N2 C2 125.7(3) . . ?
C3 N2 C2 123.9(4) . . ?
C31 P1 C25 108.3(2) . . ?
C31 P1 C16 104.30(17) . . ?
C25 P1 C16 103.01(17) . . ?
C31 P1 Ir1 101.57(12) . . ?
C25 P1 Ir1 117.39(15) . . ?
C16 P1 Ir1 121.09(11) . . ?
C69 B1 C45 111.9(3) . . ?
C69 B1 C61 107.8(3) . . ?
C45 B1 C61 109.3(3) . . ?
C69 B1 C53 110.0(3) . . ?
C45 B1 C53 108.3(3) . . ?
C61 B1 C53 109.4(3) . . ?
N1 C1 N2 104.7(3) . . ?
N1 C1 Ir1 125.5(3) . . ?
N2 C1 Ir1 129.7(3) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N2 107.6(4) . . ?
C4 C3 H3A 126.2 . . ?
N2 C3 H3A 126.2 . . ?
C3 C4 N1 106.0(3) . . ?
C3 C4 H4A 127.0 . . ?
N1 C4 H4A 127.0 . . ?
C14 C5 C6 122.3(4) . . ?
C14 C5 N1 117.5(3) . . ?
C6 C5 N1 120.1(3) . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C13 C8 C9 119.4(4) . . ?
C13 C8 C7 119.5(4) . . ?
C9 C8 C7 121.1(4) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C8 C13 C12 118.9(4) . . ?
C8 C13 C14 119.7(3) . . ?
C12 C13 C14 121.4(4) . . ?
C5 C14 C13 118.3(4) . . ?
C5 C14 C15 119.6(3) . . ?
C13 C14 C15 122.0(3) . . ?
C16 C15 C24 119.8(3) . . ?
C16 C15 C14 122.6(3) . . ?
C24 C15 C14 117.5(3) . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 P1 121.3(3) . . ?
C17 C16 P1 119.1(3) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.4 . . ?
C24 C19 C18 119.1(3) . . ?
C24 C19 C20 119.8(4) . . ?
C18 C19 C20 121.1(4) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C19 C24 C23 118.8(4) . . ?
C19 C24 C15 119.9(3) . . ?
C23 C24 C15 121.3(4) . . ?
C30 C25 C26 119.3(5) . . ?
C30 C25 P1 123.3(4) . . ?
C26 C25 P1 117.3(4) . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 118.7(7) . . ?
C26 C27 H27A 120.7 . . ?
C28 C27 H27A 120.7 . . ?
C29 C28 C27 121.5(6) . . ?
C29 C28 H28A 119.2 . . ?
C27 C28 H28A 119.2 . . ?
C28 C29 C30 120.2(7) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C25 C30 C29 119.5(6) . . ?
C25 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C32 C31 C36 118.4(4) . . ?
C32 C31 P1 123.3(3) . . ?
C36 C31 P1 117.1(3) . . ?
C31 C32 C33 119.4(5) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C34 C33 C32 121.1(5) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C36 C35 C34 118.8(5) . . ?
C36 C35 H35A 120.6 . . ?
C34 C35 H35A 120.6 . . ?
C35 C36 C31 121.6(4) . . ?
C35 C36 H36A 119.2 . . ?
C31 C36 H36A 119.2 . . ?
C38 C37 C44 124.0(5) . . ?
C38 C37 Ir1 71.2(3) . . ?
C44 C37 Ir1 112.1(3) . . ?
C38 C37 H37A 114.0 . . ?
C44 C37 H37A 114.0 . . ?
Ir1 C37 H37A 114.0 . . ?
C37 C38 C39 127.3(5) . . ?
C37 C38 Ir1 72.1(3) . . ?
C39 C38 Ir1 109.8(3) . . ?
C37 C38 H38A 113.2 . . ?
C39 C38 H38A 113.2 . . ?
Ir1 C38 H38A 113.2 . . ?
C40 C39 C38 114.9(5) . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 C41 114.5(4) . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C40 122.8(5) . . ?
C42 C41 Ir1 70.7(2) . . ?
C40 C41 Ir1 112.2(3) . . ?
C42 C41 H41A 114.5 . . ?
C40 C41 H41A 114.5 . . ?
Ir1 C41 H41A 114.5 . . ?
C41 C42 C43 126.8(5) . . ?
C41 C42 Ir1 72.0(2) . . ?
C43 C42 Ir1 109.5(3) . . ?
C41 C42 H42A 113.5 . . ?
C43 C42 H42A 113.5 . . ?
Ir1 C42 H42A 113.5 . . ?
C44 C43 C42 116.6(5) . . ?
C44 C43 H43A 108.1 . . ?
C42 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
C42 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 C37 113.9(4) . . ?
C43 C44 H44A 108.8 . . ?
C37 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C37 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C50 116.4(3) . . ?
C46 C45 B1 123.7(3) . . ?
C50 C45 B1 119.9(3) . . ?
C45 C46 C47 121.5(4) . . ?
C45 C46 H46A 119.2 . . ?
C47 C46 H46A 119.2 . . ?
C48 C47 C46 121.2(4) . . ?
C48 C47 C52 117.8(3) . . ?
C46 C47 C52 121.0(4) . . ?
C49 C48 C47 117.6(4) . . ?
C49 C48 H48A 121.2 . . ?
C47 C48 H48A 121.2 . . ?
C48 C49 C50 121.8(4) . . ?
C48 C49 C51 118.8(4) . . ?
C50 C49 C51 119.4(4) . . ?
C49 C50 C45 121.5(4) . . ?
C49 C50 H50A 119.2 . . ?
C45 C50 H50A 119.2 . . ?
F1 C51 F3 108.2(6) . . ?
F1 C51 F2 99.3(6) . . ?
F3 C51 F2 105.6(6) . . ?
F1 C51 C49 115.6(5) . . ?
F3 C51 C49 114.8(5) . . ?
F2 C51 C49 111.9(6) . . ?
F4 C52 F6 106.3(4) . . ?
F4 C52 F5 107.1(4) . . ?
F6 C52 F5 104.0(4) . . ?
F4 C52 C47 113.3(4) . . ?
F6 C52 C47 113.9(3) . . ?
F5 C52 C47 111.7(4) . . ?
C54 C53 C58 115.9(3) . . ?
C54 C53 B1 121.6(3) . . ?
C58 C53 B1 122.5(3) . . ?
C53 C54 C55 122.4(4) . . ?
C53 C54 H54A 118.8 . . ?
C55 C54 H54A 118.8 . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 C59 119.9(4) . . ?
C54 C55 C59 119.7(4) . . ?
C57 C56 C55 118.3(4) . . ?
C57 C56 H56A 120.9 . . ?
C55 C56 H56A 120.9 . . ?
C56 C57 C58 120.7(3) . . ?
C56 C57 C60 120.9(3) . . ?
C58 C57 C60 118.4(3) . . ?
C53 C58 C57 122.4(4) . . ?
C53 C58 H58A 118.8 . . ?
C57 C58 H58A 118.8 . . ?
F8 C59 F7 105.3(5) . . ?
F8 C59 F9 105.7(5) . . ?
F7 C59 F9 103.0(5) . . ?
F8 C59 C55 115.4(4) . . ?
F7 C59 C55 113.4(5) . . ?
F9 C59 C55 113.0(4) . . ?
F12 C60 F11 106.3(4) . . ?
F12 C60 F10 105.1(3) . . ?
F11 C60 F10 105.2(3) . . ?
F12 C60 C57 113.6(3) . . ?
F11 C60 C57 113.8(3) . . ?
F10 C60 C57 112.1(3) . . ?
C66 C61 C62 114.7(4) . . ?
C66 C61 B1 124.8(3) . . ?
C62 C61 B1 120.5(3) . . ?
C63 C62 C61 123.0(4) . . ?
C63 C62 H62A 118.5 . . ?
C61 C62 H62A 118.5 . . ?
C64 C63 C62 120.8(4) . . ?
C64 C63 C67 120.9(4) . . ?
C62 C63 C67 118.3(5) . . ?
C65 C64 C63 117.4(4) . . ?
C65 C64 H64A 121.3 . . ?
C63 C64 H64A 121.3 . . ?
C64 C65 C66 121.9(4) . . ?
C64 C65 C68 120.1(4) . . ?
C66 C65 C68 117.9(4) . . ?
C65 C66 C61 122.2(4) . . ?
C65 C66 H66A 118.9 . . ?
C61 C66 H66A 118.9 . . ?
F24 C67 F22 107.8(6) . . ?
F24 C67 F23 106.8(6) . . ?
F22 C67 F23 104.1(5) . . ?
F24 C67 C63 113.2(5) . . ?
F22 C67 C63 113.2(5) . . ?
F23 C67 C63 111.2(5) . . ?
F21 C68 F19 107.3(5) . . ?
F21 C68 F20 104.6(5) . . ?
F19 C68 F20 105.8(5) . . ?
F21 C68 C65 112.9(4) . . ?
F19 C68 C65 113.1(4) . . ?
F20 C68 C65 112.5(5) . . ?
C70 C69 C74 114.8(3) . . ?
C70 C69 B1 121.6(3) . . ?
C74 C69 B1 123.5(3) . . ?
C71 C70 C69 122.6(4) . . ?
C71 C70 H70A 118.7 . . ?
C69 C70 H70A 118.7 . . ?
C72 C71 C70 121.5(4) . . ?
C72 C71 C76 120.2(4) . . ?
C70 C71 C76 118.3(4) . . ?
C71 C72 C73 117.6(4) . . ?
C71 C72 H72A 121.2 . . ?
C73 C72 H72A 121.2 . . ?
C74 C73 C72 120.8(4) . . ?
C74 C73 C75 120.0(4) . . ?
C72 C73 C75 119.2(4) . . ?
C73 C74 C69 122.7(4) . . ?
C73 C74 H74A 118.6 . . ?
C69 C74 H74A 118.6 . . ?
F15 C75 F13 113.5(6) . . ?
F15 C75 F14 104.0(5) . . ?
F13 C75 F14 96.5(5) . . ?
F15 C75 C73 115.6(5) . . ?
F13 C75 C73 114.5(5) . . ?
F14 C75 C73 110.4(5) . . ?
F16 C76 F18 107.5(4) . . ?
F16 C76 F17 107.8(4) . . ?
F18 C76 F17 104.4(4) . . ?
F16 C76 C71 113.1(4) . . ?
F18 C76 C71 112.5(4) . . ?
F17 C76 C71 111.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ir1 P1 C31 -103.68(18) . . . . ?
C42 Ir1 P1 C31 161.2(3) . . . . ?
C38 Ir1 P1 C31 50.7(2) . . . . ?
C41 Ir1 P1 C31 -15.2(5) . . . . ?
C37 Ir1 P1 C31 87.46(19) . . . . ?
C1 Ir1 P1 C25 138.49(19) . . . . ?
C42 Ir1 P1 C25 43.4(3) . . . . ?
C38 Ir1 P1 C25 -67.1(2) . . . . ?
C41 Ir1 P1 C25 -133.0(5) . . . . ?
C37 Ir1 P1 C25 -30.4(2) . . . . ?
C1 Ir1 P1 C16 11.01(18) . . . . ?
C42 Ir1 P1 C16 -84.1(3) . . . . ?
C38 Ir1 P1 C16 165.4(2) . . . . ?
C41 Ir1 P1 C16 99.5(5) . . . . ?
C37 Ir1 P1 C16 -157.8(2) . . . . ?
C4 N1 C1 N2 -1.1(4) . . . . ?
C5 N1 C1 N2 -175.8(3) . . . . ?
C4 N1 C1 Ir1 176.1(2) . . . . ?
C5 N1 C1 Ir1 1.4(5) . . . . ?
C3 N2 C1 N1 0.6(4) . . . . ?
C2 N2 C1 N1 -179.7(4) . . . . ?
C3 N2 C1 Ir1 -176.4(3) . . . . ?
C2 N2 C1 Ir1 3.3(5) . . . . ?
C42 Ir1 C1 N1 81.8(3) . . . . ?
C38 Ir1 C1 N1 -173.9(3) . . . . ?
C41 Ir1 C1 N1 119.0(3) . . . . ?
C37 Ir1 C1 N1 31.5(10) . . . . ?
P1 Ir1 C1 N1 -73.6(3) . . . . ?
C42 Ir1 C1 N2 -101.7(3) . . . . ?
C38 Ir1 C1 N2 2.6(6) . . . . ?
C41 Ir1 C1 N2 -64.5(3) . . . . ?
C37 Ir1 C1 N2 -152.0(7) . . . . ?
P1 Ir1 C1 N2 102.9(3) . . . . ?
C1 N2 C3 C4 0.2(4) . . . . ?
C2 N2 C3 C4 -179.6(4) . . . . ?
N2 C3 C4 N1 -0.9(4) . . . . ?
C1 N1 C4 C3 1.3(4) . . . . ?
C5 N1 C4 C3 175.6(3) . . . . ?
C1 N1 C5 C14 87.0(4) . . . . ?
C4 N1 C5 C14 -86.8(5) . . . . ?
C1 N1 C5 C6 -90.7(4) . . . . ?
C4 N1 C5 C6 95.5(5) . . . . ?
C14 C5 C6 C7 -2.5(6) . . . . ?
N1 C5 C6 C7 175.2(4) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C6 C7 C8 C13 3.1(6) . . . . ?
C6 C7 C8 C9 -177.5(4) . . . . ?
C13 C8 C9 C10 1.9(7) . . . . ?
C7 C8 C9 C10 -177.5(5) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
C9 C10 C11 C12 -2.4(8) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C9 C8 C13 C12 -2.9(6) . . . . ?
C7 C8 C13 C12 176.4(4) . . . . ?
C9 C8 C13 C14 174.9(4) . . . . ?
C7 C8 C13 C14 -5.7(6) . . . . ?
C11 C12 C13 C8 1.4(6) . . . . ?
C11 C12 C13 C14 -176.5(4) . . . . ?
C6 C5 C14 C13 -0.2(6) . . . . ?
N1 C5 C14 C13 -177.8(3) . . . . ?
C6 C5 C14 C15 -177.1(3) . . . . ?
N1 C5 C14 C15 5.2(5) . . . . ?
C8 C13 C14 C5 4.2(5) . . . . ?
C12 C13 C14 C5 -178.0(4) . . . . ?
C8 C13 C14 C15 -178.9(3) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C5 C14 C15 C16 -82.9(5) . . . . ?
C13 C14 C15 C16 100.3(4) . . . . ?
C5 C14 C15 C24 98.5(4) . . . . ?
C13 C14 C15 C24 -78.4(4) . . . . ?
C24 C15 C16 C17 0.9(5) . . . . ?
C14 C15 C16 C17 -177.7(3) . . . . ?
C24 C15 C16 P1 -179.4(3) . . . . ?
C14 C15 C16 P1 2.0(5) . . . . ?
C31 P1 C16 C15 167.3(3) . . . . ?
C25 P1 C16 C15 -79.7(3) . . . . ?
Ir1 P1 C16 C15 54.0(3) . . . . ?
C31 P1 C16 C17 -13.0(3) . . . . ?
C25 P1 C16 C17 100.1(3) . . . . ?
Ir1 P1 C16 C17 -126.2(3) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
P1 C16 C17 C18 178.8(3) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C17 C18 C19 C24 0.6(6) . . . . ?
C17 C18 C19 C20 178.8(4) . . . . ?
C24 C19 C20 C21 -1.9(6) . . . . ?
C18 C19 C20 C21 179.9(4) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C23 0.7(7) . . . . ?
C21 C22 C23 C24 -0.7(7) . . . . ?
C18 C19 C24 C23 -179.9(4) . . . . ?
C20 C19 C24 C23 1.9(5) . . . . ?
C18 C19 C24 C15 -1.2(5) . . . . ?
C20 C19 C24 C15 -179.5(3) . . . . ?
C22 C23 C24 C19 -0.6(6) . . . . ?
C22 C23 C24 C15 -179.3(4) . . . . ?
C16 C15 C24 C19 0.5(5) . . . . ?
C14 C15 C24 C19 179.2(3) . . . . ?
C16 C15 C24 C23 179.1(3) . . . . ?
C14 C15 C24 C23 -2.2(5) . . . . ?
C31 P1 C25 C30 36.6(4) . . . . ?
C16 P1 C25 C30 -73.5(4) . . . . ?
Ir1 P1 C25 C30 150.7(3) . . . . ?
C31 P1 C25 C26 -146.4(3) . . . . ?
C16 P1 C25 C26 103.5(3) . . . . ?
Ir1 P1 C25 C26 -32.3(4) . . . . ?
C30 C25 C26 C27 -0.7(7) . . . . ?
P1 C25 C26 C27 -177.8(4) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C26 C25 C30 C29 1.2(6) . . . . ?
P1 C25 C30 C29 178.1(3) . . . . ?
C28 C29 C30 C25 -0.9(7) . . . . ?
C25 P1 C31 C32 24.5(4) . . . . ?
C16 P1 C31 C32 133.7(3) . . . . ?
Ir1 P1 C31 C32 -99.7(3) . . . . ?
C25 P1 C31 C36 -168.3(3) . . . . ?
C16 P1 C31 C36 -59.1(3) . . . . ?
Ir1 P1 C31 C36 67.5(3) . . . . ?
C36 C31 C32 C33 -0.5(6) . . . . ?
P1 C31 C32 C33 166.5(4) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
C32 C33 C34 C35 0.9(8) . . . . ?
C33 C34 C35 C36 -0.5(7) . . . . ?
C34 C35 C36 C31 -0.4(6) . . . . ?
C32 C31 C36 C35 0.9(6) . . . . ?
P1 C31 C36 C35 -167.0(3) . . . . ?
C1 Ir1 C37 C38 161.7(7) . . . . ?
C42 Ir1 C37 C38 110.4(3) . . . . ?
C41 Ir1 C37 C38 74.1(3) . . . . ?
P1 Ir1 C37 C38 -93.6(3) . . . . ?
C1 Ir1 C37 C44 41.7(11) . . . . ?
C42 Ir1 C37 C44 -9.6(4) . . . . ?
C38 Ir1 C37 C44 -120.0(6) . . . . ?
C41 Ir1 C37 C44 -45.9(5) . . . . ?
P1 Ir1 C37 C44 146.4(4) . . . . ?
C44 C37 C38 C39 2.9(7) . . . . ?
Ir1 C37 C38 C39 -101.7(5) . . . . ?
C44 C37 C38 Ir1 104.5(4) . . . . ?
C1 Ir1 C38 C37 -171.7(3) . . . . ?
C42 Ir1 C38 C37 -67.7(3) . . . . ?
C41 Ir1 C38 C37 -102.5(3) . . . . ?
P1 Ir1 C38 C37 89.2(3) . . . . ?
C1 Ir1 C38 C39 -47.6(6) . . . . ?
C42 Ir1 C38 C39 56.4(5) . . . . ?
C41 Ir1 C38 C39 21.6(4) . . . . ?
C37 Ir1 C38 C39 124.1(6) . . . . ?
P1 Ir1 C38 C39 -146.7(4) . . . . ?
C37 C38 C39 C40 49.4(8) . . . . ?
Ir1 C38 C39 C40 -32.8(7) . . . . ?
C38 C39 C40 C41 26.7(9) . . . . ?
C39 C40 C41 C42 -87.7(7) . . . . ?
C39 C40 C41 Ir1 -7.0(8) . . . . ?
C1 Ir1 C41 C42 -94.1(3) . . . . ?
C38 Ir1 C41 C42 110.1(3) . . . . ?
C37 Ir1 C41 C42 74.4(3) . . . . ?
P1 Ir1 C41 C42 177.5(4) . . . . ?
C1 Ir1 C41 C40 147.5(4) . . . . ?
C42 Ir1 C41 C40 -118.5(5) . . . . ?
C38 Ir1 C41 C40 -8.4(4) . . . . ?
C37 Ir1 C41 C40 -44.0(5) . . . . ?
P1 Ir1 C41 C40 59.0(8) . . . . ?
C40 C41 C42 C43 3.2(7) . . . . ?
Ir1 C41 C42 C43 -101.3(5) . . . . ?
C40 C41 C42 Ir1 104.5(4) . . . . ?
C1 Ir1 C42 C41 86.9(3) . . . . ?
C38 Ir1 C42 C41 -68.0(3) . . . . ?
C37 Ir1 C42 C41 -102.1(3) . . . . ?
P1 Ir1 C42 C41 -178.7(2) . . . . ?
C1 Ir1 C42 C43 -149.5(4) . . . . ?
C38 Ir1 C42 C43 55.6(4) . . . . ?
C41 Ir1 C42 C43 123.6(5) . . . . ?
C37 Ir1 C42 C43 21.5(4) . . . . ?
P1 Ir1 C42 C43 -55.1(5) . . . . ?
C41 C42 C43 C44 50.1(9) . . . . ?
Ir1 C42 C43 C44 -31.6(8) . . . . ?
C42 C43 C44 C37 24.3(10) . . . . ?
C38 C37 C44 C43 -86.1(8) . . . . ?
Ir1 C37 C44 C43 -4.4(8) . . . . ?
C69 B1 C45 C46 -16.6(5) . . . . ?
C61 B1 C45 C46 102.9(4) . . . . ?
C53 B1 C45 C46 -138.0(4) . . . . ?
C69 B1 C45 C50 165.5(3) . . . . ?
C61 B1 C45 C50 -75.1(4) . . . . ?
C53 B1 C45 C50 44.0(4) . . . . ?
C50 C45 C46 C47 1.0(5) . . . . ?
B1 C45 C46 C47 -177.1(3) . . . . ?
C45 C46 C47 C48 0.4(6) . . . . ?
C45 C46 C47 C52 -177.9(4) . . . . ?
C46 C47 C48 C49 -1.0(6) . . . . ?
C52 C47 C48 C49 177.4(4) . . . . ?
C47 C48 C49 C50 0.1(7) . . . . ?
C47 C48 C49 C51 179.7(5) . . . . ?
C48 C49 C50 C45 1.4(7) . . . . ?
C51 C49 C50 C45 -178.2(5) . . . . ?
C46 C45 C50 C49 -1.9(6) . . . . ?
B1 C45 C50 C49 176.3(4) . . . . ?
C48 C49 C51 F1 144.3(6) . . . . ?
C50 C49 C51 F1 -36.0(9) . . . . ?
C48 C49 C51 F3 17.3(9) . . . . ?
C50 C49 C51 F3 -163.1(6) . . . . ?
C48 C49 C51 F2 -103.0(7) . . . . ?
C50 C49 C51 F2 76.6(7) . . . . ?
C48 C47 C52 F4 39.7(6) . . . . ?
C46 C47 C52 F4 -141.9(5) . . . . ?
C48 C47 C52 F6 161.4(4) . . . . ?
C46 C47 C52 F6 -20.3(6) . . . . ?
C48 C47 C52 F5 -81.2(5) . . . . ?
C46 C47 C52 F5 97.1(5) . . . . ?
C69 B1 C53 C54 -77.6(4) . . . . ?
C45 B1 C53 C54 45.1(5) . . . . ?
C61 B1 C53 C54 164.1(3) . . . . ?
C69 B1 C53 C58 101.8(4) . . . . ?
C45 B1 C53 C58 -135.5(3) . . . . ?
C61 B1 C53 C58 -16.5(5) . . . . ?
C58 C53 C54 C55 -1.0(6) . . . . ?
B1 C53 C54 C55 178.5(4) . . . . ?
C53 C54 C55 C56 1.6(7) . . . . ?
C53 C54 C55 C59 -179.6(4) . . . . ?
C54 C55 C56 C57 -1.4(6) . . . . ?
C59 C55 C56 C57 179.7(4) . . . . ?
C55 C56 C57 C58 0.8(6) . . . . ?
C55 C56 C57 C60 -177.7(4) . . . . ?
C54 C53 C58 C57 0.2(5) . . . . ?
B1 C53 C58 C57 -179.2(3) . . . . ?
C56 C57 C58 C53 -0.2(6) . . . . ?
C60 C57 C58 C53 178.3(3) . . . . ?
C56 C55 C59 F8 -153.1(5) . . . . ?
C54 C55 C59 F8 28.1(8) . . . . ?
C56 C55 C59 F7 85.4(6) . . . . ?
C54 C55 C59 F7 -93.5(6) . . . . ?
C56 C55 C59 F9 -31.3(7) . . . . ?
C54 C55 C59 F9 149.8(5) . . . . ?
C56 C57 C60 F12 -129.2(4) . . . . ?
C58 C57 C60 F12 52.4(5) . . . . ?
C56 C57 C60 F11 -7.3(5) . . . . ?
C58 C57 C60 F11 174.2(3) . . . . ?
C56 C57 C60 F10 111.9(4) . . . . ?
C58 C57 C60 F10 -66.6(5) . . . . ?
C69 B1 C61 C66 137.7(3) . . . . ?
C45 B1 C61 C66 15.8(5) . . . . ?
C53 B1 C61 C66 -102.7(4) . . . . ?
C69 B1 C61 C62 -43.1(4) . . . . ?
C45 B1 C61 C62 -165.0(3) . . . . ?
C53 B1 C61 C62 76.5(4) . . . . ?
C66 C61 C62 C63 0.0(6) . . . . ?
B1 C61 C62 C63 -179.3(4) . . . . ?
C61 C62 C63 C64 0.6(7) . . . . ?
C61 C62 C63 C67 -179.4(4) . . . . ?
C62 C63 C64 C65 -0.7(6) . . . . ?
C67 C63 C64 C65 179.3(5) . . . . ?
C63 C64 C65 C66 0.3(6) . . . . ?
C63 C64 C65 C68 -177.5(4) . . . . ?
C64 C65 C66 C61 0.3(6) . . . . ?
C68 C65 C66 C61 178.1(4) . . . . ?
C62 C61 C66 C65 -0.4(5) . . . . ?
B1 C61 C66 C65 178.9(3) . . . . ?
C64 C63 C67 F24 -128.7(6) . . . . ?
C62 C63 C67 F24 51.3(8) . . . . ?
C64 C63 C67 F22 -5.7(8) . . . . ?
C62 C63 C67 F22 174.3(5) . . . . ?
C64 C63 C67 F23 111.0(6) . . . . ?
C62 C63 C67 F23 -68.9(7) . . . . ?
C64 C65 C68 F21 107.5(5) . . . . ?
C66 C65 C68 F21 -70.3(6) . . . . ?
C64 C65 C68 F19 -130.4(5) . . . . ?
C66 C65 C68 F19 51.7(6) . . . . ?
C64 C65 C68 F20 -10.6(7) . . . . ?
C66 C65 C68 F20 171.6(4) . . . . ?
C45 B1 C69 C70 87.9(4) . . . . ?
C61 B1 C69 C70 -32.4(4) . . . . ?
C53 B1 C69 C70 -151.6(3) . . . . ?
C45 B1 C69 C74 -92.7(4) . . . . ?
C61 B1 C69 C74 147.0(3) . . . . ?
C53 B1 C69 C74 27.8(5) . . . . ?
C74 C69 C70 C71 -2.2(5) . . . . ?
B1 C69 C70 C71 177.3(3) . . . . ?
C69 C70 C71 C72 1.3(6) . . . . ?
C69 C70 C71 C76 -179.2(4) . . . . ?
C70 C71 C72 C73 0.7(6) . . . . ?
C76 C71 C72 C73 -178.9(4) . . . . ?
C71 C72 C73 C74 -1.5(6) . . . . ?
C71 C72 C73 C75 178.7(4) . . . . ?
C72 C73 C74 C69 0.5(6) . . . . ?
C75 C73 C74 C69 -179.7(4) . . . . ?
C70 C69 C74 C73 1.4(5) . . . . ?
B1 C69 C74 C73 -178.1(4) . . . . ?
C74 C73 C75 F15 -143.3(6) . . . . ?
C72 C73 C75 F15 36.5(8) . . . . ?
C74 C73 C75 F13 -8.6(8) . . . . ?
C72 C73 C75 F13 171.2(5) . . . . ?
C74 C73 C75 F14 99.0(6) . . . . ?
C72 C73 C75 F14 -81.2(6) . . . . ?
C72 C71 C76 F16 -132.8(5) . . . . ?
C70 C71 C76 F16 47.6(6) . . . . ?
C72 C71 C76 F18 -10.7(6) . . . . ?
C70 C71 C76 F18 169.7(4) . . . . ?
C72 C71 C76 F17 105.9(5) . . . . ?
C70 C71 C76 F17 -73.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.94
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.087


_database_code_depnum_ccdc_archive 'CCDC 884914'