# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_080714a_peter
_database_code_depnum_ccdc_archive 'CCDC 1050803'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_audit_creation_date             
;
'Fri Aug 08 09:45:46 2014'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C59 H31 B F15 Ir N3 P'
_chemical_formula_sum            'C59 H31 B F15 Ir N3 P'
_chemical_formula_weight         1300.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   23.3783(4)
_cell_length_b                   10.11539(14)
_cell_length_c                   23.8296(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 117.130(2)
_cell_angle_gamma                90.0
_cell_volume                     5015.22(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22819
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5945
_cell_measurement_theta_min      3.5879
_cell_oxdiff_angle_alpha         90.006(2)
_cell_oxdiff_angle_beta          117.134(3)
_cell_oxdiff_angle_gamma         90.036(2)
_cell_oxdiff_length_a            23.3783(7)
_cell_oxdiff_length_b            10.1202(2)
_cell_oxdiff_length_c            23.8191(6)
_cell_oxdiff_measurement_reflns_used 22819
_cell_oxdiff_volume              5015.2(2)
_exptl_absorpt_coefficient_mu    6.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37126
_diffrn_reflns_theta_full        71.73
_diffrn_reflns_theta_max         71.73
_diffrn_reflns_theta_min         3.59
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   29.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00   -6.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega   27.00   55.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -136.0000 -131.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega -124.00  -40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   82.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega   59.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -99.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   73.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  9 omega   73.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  -83.00    2.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   50.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   72.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   45.00  146.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   64.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   46.00   80.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   71.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 16 omega  100.00  149.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   63.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   64.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   67.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   71.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 20 omega   44.00   70.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   43.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000    0.0000   30.0000 134

#__ type_ start__ end____ width___ exp.time_
 22 omega  -69.00   21.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
 23 omega  -44.00   73.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000   90.0000 117

#__ type_ start__ end____ width___ exp.time_
 24 omega -112.00  -18.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 25 omega -125.00  -25.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 26 omega -124.00  -34.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 27 omega -125.00  -25.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 28 omega   80.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
 29 omega   84.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   37.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 30 omega   38.00   90.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 31 omega   38.00   65.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 32 omega   80.00   84.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000 -180.0000 4
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0580972000
_diffrn_orient_matrix_UB_12      0.0351912000
_diffrn_orient_matrix_UB_13      -0.0112156000
_diffrn_orient_matrix_UB_21      0.0433305000
_diffrn_orient_matrix_UB_22      0.0048296000
_diffrn_orient_matrix_UB_23      0.0718047000
_diffrn_orient_matrix_UB_31      0.0151681000
_diffrn_orient_matrix_UB_32      -0.1480239000
_diffrn_orient_matrix_UB_33      -0.0003560000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9405
_reflns_number_total             9683
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.107
_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)+(0.0468P)²+7.5086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0822
_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. 
;

_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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ir1 Ir 0.193753(5) 0.097635(11) 0.386780(5) 0.01014(6) Uani 1 1 d . . .
P1 P 0.20627(4) -0.09916(7) 0.44706(4) 0.01355(15) Uani 1 1 d . . .
F1 F -0.07278(13) 0.4128(2) 0.24336(12) 0.0404(6) Uani 1 1 d . . .
F2 F -0.05292(16) 0.5286(3) 0.15527(14) 0.0634(8) Uani 1 1 d . . .
F3 F 0.00163(16) 0.3946(3) 0.09283(13) 0.0671(10) Uani 1 1 d . . .
F4 F 0.02870(13) 0.1337(4) 0.11653(12) 0.0564(8) Uani 1 1 d . . .
F5 F 0.01377(11) 0.0139(2) 0.20946(10) 0.0372(5) Uani 1 1 d . . .
F6 F -0.16368(10) 0.1906(3) 0.23158(10) 0.0382(5) Uani 1 1 d . . .
F7 F -0.23271(11) 0.3229(3) 0.27711(13) 0.0502(7) Uani 1 1 d . . .
F8 F -0.17455(14) 0.4225(3) 0.39638(15) 0.0552(8) Uani 1 1 d . . .
F9 F -0.04624(14) 0.3897(3) 0.46789(14) 0.0634(9) Uani 1 1 d . . .
F10 F 0.02315(10) 0.2609(3) 0.42395(10) 0.0416(6) Uani 1 1 d . . .
F11 F -0.01307(9) -0.0443(2) 0.39392(9) 0.0287(4) Uani 1 1 d . . .
F12 F -0.07102(12) -0.2762(2) 0.38639(12) 0.0427(6) Uani 1 1 d . . .
F13 F -0.15175(14) -0.3801(3) 0.27240(16) 0.0537(7) Uani 1 1 d . . .
F14 F -0.17390(13) -0.2441(3) 0.16501(13) 0.0536(7) Uani 1 1 d . . .
F15 F -0.11900(10) -0.0134(2) 0.17114(9) 0.0323(5) Uani 1 1 d . . .
N1 N 0.04297(12) 0.1161(3) 0.33659(12) 0.0156(5) Uani 1 1 d . . .
N2 N 0.21470(12) 0.2118(2) 0.46531(11) 0.0135(5) Uani 1 1 d . . .
N3 N 0.18582(11) 0.0097(3) 0.30433(11) 0.0141(5) Uani 1 1 d . . .
C1 C 0.09722(15) 0.1010(3) 0.35664(14) 0.0130(6) Uani 1 1 d . . .
C2 C 0.17247(15) 0.2395(3) 0.48801(14) 0.0169(6) Uani 1 1 d . . .
H2 H 0.1302 0.2045 0.4668 0.020 Uiso 1 1 calc . . R
C3 C 0.18864(16) 0.3161(3) 0.54050(15) 0.0229(7) Uani 1 1 d . . .
H3 H 0.1579 0.3344 0.5552 0.028 Uiso 1 1 calc . . R
C4 C 0.25071(17) 0.3669(4) 0.57203(16) 0.0272(7) Uani 1 1 d . . .
H4 H 0.2632 0.4194 0.6088 0.033 Uiso 1 1 calc . . R
C5 C 0.29376(16) 0.3394(4) 0.54877(15) 0.0242(7) Uani 1 1 d . . .
H5 H 0.3362 0.3739 0.5695 0.029 Uiso 1 1 calc . . R
C6 C 0.27534(15) 0.2614(3) 0.49508(14) 0.0169(6) Uani 1 1 d . . .
C7 C 0.31699(14) 0.2221(3) 0.46719(14) 0.0154(6) Uani 1 1 d . . .
C8 C 0.38027(15) 0.2673(3) 0.48998(15) 0.0213(6) Uani 1 1 d . . .
H8 H 0.3973 0.3283 0.5240 0.026 Uiso 1 1 calc . . R
C9 C 0.41785(16) 0.2226(4) 0.46276(16) 0.0266(7) Uani 1 1 d . . .
H9 H 0.4607 0.2534 0.4778 0.032 Uiso 1 1 calc . . R
C10 C 0.39259(16) 0.1328(4) 0.41343(16) 0.0263(7) Uani 1 1 d . . .
H10 H 0.4188 0.1004 0.3955 0.032 Uiso 1 1 calc . . R
C11 C 0.32915(16) 0.0894(3) 0.38976(16) 0.0195(7) Uani 1 1 d . . .
H11 H 0.3124 0.0294 0.3553 0.023 Uiso 1 1 calc . . R
C12 C 0.28995(14) 0.1334(3) 0.41615(14) 0.0146(6) Uani 1 1 d . . .
C13 C 0.19689(15) -0.1193(3) 0.29806(15) 0.0175(6) Uani 1 1 d . . .
H13 H 0.2063 -0.1773 0.3325 0.021 Uiso 1 1 calc . . R
C14 C 0.19509(16) -0.1699(3) 0.24369(16) 0.0222(7) Uani 1 1 d . . .
H14 H 0.2025 -0.2613 0.2406 0.027 Uiso 1 1 calc . . R
C15 C 0.18231(18) -0.0855(3) 0.19355(17) 0.0256(7) Uani 1 1 d . . .
H15 H 0.1805 -0.1181 0.1554 0.031 Uiso 1 1 calc . . R
C16 C 0.17238(16) 0.0462(4) 0.20020(15) 0.0225(7) Uani 1 1 d . . .
H16 H 0.1641 0.1056 0.1665 0.027 Uiso 1 1 calc . . R
C17 C 0.17430(15) 0.0935(3) 0.25582(15) 0.0154(6) Uani 1 1 d . . .
C18 C 0.16649(14) 0.2331(3) 0.26864(14) 0.0155(6) Uani 1 1 d . . .
C19 C 0.14958(15) 0.3322(3) 0.22281(15) 0.0204(6) Uani 1 1 d . . .
H19 H 0.1418 0.3112 0.1811 0.024 Uiso 1 1 calc . . R
C20 C 0.14439(16) 0.4617(3) 0.23937(16) 0.0229(7) Uani 1 1 d . . .
H20 H 0.1327 0.5299 0.2087 0.027 Uiso 1 1 calc . . R
C21 C 0.15621(16) 0.4915(3) 0.30043(16) 0.0231(7) Uani 1 1 d . . .
H21 H 0.1529 0.5804 0.3115 0.028 Uiso 1 1 calc . . R
C22 C 0.17280(17) 0.3927(3) 0.34561(16) 0.0210(7) Uani 1 1 d . . .
H22 H 0.1812 0.4151 0.3874 0.025 Uiso 1 1 calc . . R
C23 C 0.17737(13) 0.2609(3) 0.33063(13) 0.0114(5) Uani 1 1 d . . .
C24 C 0.14220(14) -0.2227(3) 0.41228(15) 0.0174(6) Uani 1 1 d . . .
C25 C 0.09510(15) -0.2133(3) 0.34981(15) 0.0200(6) Uani 1 1 d . . .
H25 H 0.0958 -0.1415 0.3244 0.024 Uiso 1 1 calc . . R
C26 C 0.04699(16) -0.3090(4) 0.32455(18) 0.0277(7) Uani 1 1 d . . .
H26 H 0.0154 -0.3031 0.2817 0.033 Uiso 1 1 calc . . R
C27 C 0.04515(18) -0.4120(4) 0.3616(2) 0.0304(8) Uani 1 1 d . . .
H27 H 0.0122 -0.4767 0.3442 0.037 Uiso 1 1 calc . . R
C28 C 0.09125(19) -0.4217(4) 0.4241(2) 0.0299(8) Uani 1 1 d . . .
H28 H 0.0895 -0.4922 0.4496 0.036 Uiso 1 1 calc . . R
C29 C 0.13994(17) -0.3280(3) 0.44939(17) 0.0247(7) Uani 1 1 d . . .
H29 H 0.1718 -0.3355 0.4920 0.030 Uiso 1 1 calc . . R
C30 C 0.20390(15) -0.0627(3) 0.52123(14) 0.0179(6) Uani 1 1 d . . .
C31 C 0.14376(18) -0.0555(4) 0.52043(18) 0.0278(7) Uani 1 1 d . . .
H31 H 0.1060 -0.0774 0.4832 0.033 Uiso 1 1 calc . . R
C32 C 0.1393(2) -0.0162(4) 0.5740(2) 0.0393(10) Uani 1 1 d . . .
H32 H 0.0984 -0.0130 0.5734 0.047 Uiso 1 1 calc . . R
C33 C 0.1933(2) 0.0181(4) 0.62806(18) 0.0378(9) Uani 1 1 d . . .
H33 H 0.1896 0.0451 0.6645 0.045 Uiso 1 1 calc . . R
C34 C 0.2530(2) 0.0131(4) 0.62913(17) 0.0363(9) Uani 1 1 d . . .
H34 H 0.2904 0.0377 0.6662 0.044 Uiso 1 1 calc . . R
C35 C 0.25810(17) -0.0278(4) 0.57611(15) 0.0258(7) Uani 1 1 d . . .
H35 H 0.2992 -0.0320 0.5773 0.031 Uiso 1 1 calc . . R
C36 C 0.28003(14) -0.1942(3) 0.46756(14) 0.0172(6) Uani 1 1 d . . .
C37 C 0.27777(17) -0.3255(3) 0.44801(16) 0.0234(7) Uani 1 1 d . . .
H37 H 0.2374 -0.3689 0.4266 0.028 Uiso 1 1 calc . . R
C38 C 0.3337(2) -0.3931(4) 0.4596(2) 0.0337(9) Uani 1 1 d . . .
H38 H 0.3315 -0.4817 0.4455 0.040 Uiso 1 1 calc . . R
C39 C 0.39263(19) -0.3315(4) 0.4916(2) 0.0401(10) Uani 1 1 d . . .
H39 H 0.4310 -0.3781 0.5001 0.048 Uiso 1 1 calc . . R
C40 C 0.39554(18) -0.2026(4) 0.5110(2) 0.0381(9) Uani 1 1 d . . .
H40 H 0.4362 -0.1608 0.5334 0.046 Uiso 1 1 calc . . R
C41 C 0.33978(16) -0.1327(4) 0.49840(17) 0.0246(7) Uani 1 1 d . . .
H41 H 0.3424 -0.0427 0.5108 0.030 Uiso 1 1 calc . . R
C42 C -0.03158(15) 0.2044(4) 0.23070(15) 0.0230(7) Uani 1 1 d . . .
C43 C -0.04728(17) 0.3357(4) 0.21390(16) 0.0299(8) Uani 1 1 d . . .
C44 C -0.0377(2) 0.3999(4) 0.1678(2) 0.0412(11) Uani 1 1 d . . .
C45 C -0.0112(2) 0.3328(5) 0.13539(18) 0.0433(11) Uani 1 1 d . . .
C46 C 0.00339(18) 0.2016(5) 0.14850(17) 0.0401(10) Uani 1 1 d . . .
C47 C -0.00570(16) 0.1407(4) 0.19585(16) 0.0283(8) Uani 1 1 d . . .
C48 C -0.06697(15) 0.2174(3) 0.32548(15) 0.0185(6) Uani 1 1 d . . .
C49 C -0.13298(16) 0.2370(4) 0.29106(16) 0.0236(7) Uani 1 1 d . . .
C50 C -0.16936(17) 0.3045(4) 0.31349(19) 0.0304(8) Uani 1 1 d . . .
C51 C -0.13956(19) 0.3561(4) 0.3737(2) 0.0345(9) Uani 1 1 d . . .
C52 C -0.07514(19) 0.3397(4) 0.41007(19) 0.0335(8) Uani 1 1 d . . .
C53 C -0.04049(16) 0.2713(4) 0.38502(17) 0.0247(7) Uani 1 1 d . . .
C54 C -0.06238(14) -0.0172(3) 0.28306(15) 0.0186(6) Uani 1 1 d . . .
C55 C -0.05293(16) -0.0909(3) 0.33581(17) 0.0229(7) Uani 1 1 d . . .
C56 C -0.08222(18) -0.2110(4) 0.33357(19) 0.0301(8) Uani 1 1 d . . .
C57 C -0.12326(19) -0.2628(4) 0.2755(2) 0.0350(9) Uani 1 1 d . . .
C58 C -0.13408(18) -0.1955(4) 0.22155(19) 0.0336(8) Uani 1 1 d . . .
C59 C -0.10396(16) -0.0751(4) 0.22635(17) 0.0240(7) Uani 1 1 d . . .
B1 B -0.03055(16) 0.1317(4) 0.29283(16) 0.0172(7) Uani 1 1 d . . .


_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 P1 2.3934(7) . ?
Ir1 N2 2.059(2) . ?
Ir1 N3 2.087(2) . ?
Ir1 C1 2.033(3) . ?
Ir1 C12 2.060(3) . ?
Ir1 C23 2.048(3) . ?
P1 C24 1.833(3) . ?
P1 C30 1.831(3) . ?
P1 C36 1.835(3) . ?
F1 C43 1.356(5) . ?
F2 C44 1.347(5) . ?
F3 C45 1.337(4) . ?
F4 C46 1.347(5) . ?
F5 C47 1.350(5) . ?
F6 C49 1.348(4) . ?
F7 C50 1.345(4) . ?
F8 C51 1.346(4) . ?
F9 C52 1.327(5) . ?
F10 C53 1.351(4) . ?
F11 C55 1.353(4) . ?
F12 C56 1.337(4) . ?
F13 C57 1.345(4) . ?
F14 C58 1.334(4) . ?
F15 C59 1.350(4) . ?
N1 C1 1.143(4) . ?
N1 B1 1.559(4) . ?
N2 C2 1.354(4) . ?
N2 C6 1.359(4) . ?
N3 C13 1.352(4) . ?
N3 C17 1.357(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(4) . ?
C6 C7 1.462(4) . ?
C7 C8 1.400(4) . ?
C7 C12 1.408(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 C18 1.474(4) . ?
C18 C19 1.400(4) . ?
C18 C23 1.408(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(4) . ?
C24 C25 1.394(4) . ?
C24 C29 1.401(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(5) . ?
C30 C35 1.389(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(5) . ?
C36 C41 1.394(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(5) . ?
C42 C47 1.389(5) . ?
C42 B1 1.643(5) . ?
C43 C44 1.379(5) . ?
C44 C45 1.370(7) . ?
C45 C46 1.371(7) . ?
C46 C47 1.384(5) . ?
C48 C49 1.393(4) . ?
C48 C53 1.376(5) . ?
C48 B1 1.638(4) . ?
C49 C50 1.375(5) . ?
C50 C51 1.381(6) . ?
C51 C52 1.362(6) . ?
C52 C53 1.390(5) . ?
C54 C55 1.389(5) . ?
C54 C59 1.384(5) . ?
C54 B1 1.650(5) . ?
C55 C56 1.383(5) . ?
C56 C57 1.378(6) . ?
C57 C58 1.373(6) . ?
C58 C59 1.386(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
N2 Ir1 P1 90.45(7) . . ?
N2 Ir1 N3 167.70(10) . . ?
N2 Ir1 C12 79.77(11) . . ?
N3 Ir1 P1 98.32(7) . . ?
C1 Ir1 P1 92.19(8) . . ?
C1 Ir1 N2 94.43(10) . . ?
C1 Ir1 N3 93.83(10) . . ?
C1 Ir1 C12 168.91(12) . . ?
C1 Ir1 C23 84.77(11) . . ?
C12 Ir1 P1 97.27(9) . . ?
C12 Ir1 N3 90.53(11) . . ?
C23 Ir1 P1 176.14(8) . . ?
C23 Ir1 N2 92.15(10) . . ?
C23 Ir1 N3 79.55(11) . . ?
C23 Ir1 C12 86.00(11) . . ?
C24 P1 Ir1 116.40(10) . . ?
C24 P1 C36 103.77(14) . . ?
C30 P1 Ir1 111.26(11) . . ?
C30 P1 C24 101.28(14) . . ?
C30 P1 C36 106.68(14) . . ?
C36 P1 Ir1 115.99(10) . . ?
C1 N1 B1 165.3(3) . . ?
C2 N2 Ir1 124.4(2) . . ?
C2 N2 C6 119.5(3) . . ?
C6 N2 Ir1 116.12(19) . . ?
C13 N3 Ir1 125.2(2) . . ?
C13 N3 C17 118.8(3) . . ?
C17 N3 Ir1 115.7(2) . . ?
N1 C1 Ir1 172.3(3) . . ?
N2 C2 H2 118.9 . . ?
N2 C2 C3 122.2(3) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 120.0(3) . . ?
N2 C6 C7 114.5(3) . . ?
C5 C6 C7 125.5(3) . . ?
C8 C7 C6 122.7(3) . . ?
C8 C7 C12 121.5(3) . . ?
C12 C7 C6 115.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 Ir1 113.3(2) . . ?
C11 C12 Ir1 129.0(2) . . ?
C11 C12 C7 117.6(3) . . ?
N3 C13 H13 118.7 . . ?
N3 C13 C14 122.5(3) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
N3 C17 C16 120.3(3) . . ?
N3 C17 C18 114.6(3) . . ?
C16 C17 C18 125.0(3) . . ?
C19 C18 C17 122.8(3) . . ?
C19 C18 C23 121.9(3) . . ?
C23 C18 C17 115.4(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 Ir1 114.5(2) . . ?
C22 C23 Ir1 128.0(2) . . ?
C22 C23 C18 117.4(3) . . ?
C25 C24 P1 121.4(2) . . ?
C25 C24 C29 119.2(3) . . ?
C29 C24 P1 119.4(2) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C31 C30 P1 118.0(3) . . ?
C35 C30 P1 123.0(2) . . ?
C35 C30 C31 118.6(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C37 C36 P1 121.3(2) . . ?
C41 C36 P1 120.0(3) . . ?
C41 C36 C37 118.4(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C47 113.7(3) . . ?
C43 C42 B1 125.6(3) . . ?
C47 C42 B1 120.0(3) . . ?
F1 C43 C42 121.5(3) . . ?
F1 C43 C44 114.3(4) . . ?
C44 C43 C42 124.2(4) . . ?
F2 C44 C43 120.6(4) . . ?
F2 C44 C45 119.7(4) . . ?
C45 C44 C43 119.7(4) . . ?
F3 C45 C44 120.8(5) . . ?
F3 C45 C46 120.5(5) . . ?
C44 C45 C46 118.7(4) . . ?
F4 C46 C45 119.5(4) . . ?
F4 C46 C47 120.3(4) . . ?
C45 C46 C47 120.1(4) . . ?
F5 C47 C42 119.2(3) . . ?
F5 C47 C46 117.3(3) . . ?
C46 C47 C42 123.5(4) . . ?
C49 C48 B1 118.2(3) . . ?
C53 C48 C49 114.0(3) . . ?
C53 C48 B1 127.8(3) . . ?
F6 C49 C48 119.0(3) . . ?
F6 C49 C50 117.0(3) . . ?
C50 C49 C48 123.9(3) . . ?
F7 C50 C49 120.8(3) . . ?
F7 C50 C51 120.2(3) . . ?
C49 C50 C51 118.9(3) . . ?
F8 C51 C50 119.6(4) . . ?
F8 C51 C52 120.3(4) . . ?
C52 C51 C50 120.1(3) . . ?
F9 C52 C51 120.3(3) . . ?
F9 C52 C53 121.0(4) . . ?
C51 C52 C53 118.7(3) . . ?
F10 C53 C48 120.9(3) . . ?
F10 C53 C52 114.8(3) . . ?
C48 C53 C52 124.3(3) . . ?
C55 C54 B1 119.1(3) . . ?
C59 C54 C55 114.1(3) . . ?
C59 C54 B1 126.5(3) . . ?
F11 C55 C54 119.4(3) . . ?
F11 C55 C56 116.3(3) . . ?
C56 C55 C54 124.3(3) . . ?
F12 C56 C55 121.1(4) . . ?
F12 C56 C57 120.3(3) . . ?
C57 C56 C55 118.6(4) . . ?
F13 C57 C56 119.5(4) . . ?
F13 C57 C58 120.7(4) . . ?
C58 C57 C56 119.9(3) . . ?
F14 C58 C57 120.6(4) . . ?
F14 C58 C59 120.1(4) . . ?
C57 C58 C59 119.3(4) . . ?
F15 C59 C54 120.7(3) . . ?
F15 C59 C58 115.4(3) . . ?
C54 C59 C58 123.8(3) . . ?
N1 B1 C42 101.9(2) . . ?
N1 B1 C48 112.9(3) . . ?
N1 B1 C54 106.9(3) . . ?
C42 B1 C54 117.5(3) . . ?
C48 B1 C42 113.2(3) . . ?
C48 B1 C54 104.6(2) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_071714a_cheung
_database_code_depnum_ccdc_archive 'CCDC 1050804'
#Added by publCIF



_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  ?
_audit_creation_date             
;
'Fri Jul 18 17:17:09 2014'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H16 B Cl F19 Ir N4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C48.50 H17 B Cl2 F19 Ir N4'
_chemical_formula_weight         1290.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   21.9289(3)
_cell_length_b                   13.81974(14)
_cell_length_c                   16.7040(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 112.2864(15)
_cell_angle_gamma                90.0
_cell_volume                     4684.04(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10938
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.6234
_cell_measurement_theta_min      3.8668
_cell_oxdiff_angle_alpha         89.961(2)
_cell_oxdiff_angle_beta          112.304(3)
_cell_oxdiff_angle_gamma         90.010(2)
_cell_oxdiff_length_a            21.9364(6)
_cell_oxdiff_length_b            13.8180(4)
_cell_oxdiff_length_c            16.7025(5)
_cell_oxdiff_measurement_reflns_used 10644
_cell_oxdiff_volume              4684.0(2)
_exptl_absorpt_coefficient_mu    7.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21237
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.87
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   54.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   39.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -90.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   60.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   44.00  125.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega   98.00  124.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   95.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000 -125.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
  7 omega -131.00 -105.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000 -142.0000 -131.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega -108.00  -56.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   71.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   72.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   71.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 12 omega   48.00   74.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   83.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   51.00  130.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -63.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   67.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   72.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 16 omega  128.00  176.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   63.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   70.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   65.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   72.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 20 omega   72.00  125.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   80.00  146.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   83.0000 66

#__ type_ start__ end____ width___ exp.time_
 22 omega   92.00  118.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   44.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   46.00   71.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   44.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega  -21.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
 25 omega  -70.00  -39.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 31
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0624334000
_diffrn_orient_matrix_UB_12      0.0238011000
_diffrn_orient_matrix_UB_13      -0.0797577000
_diffrn_orient_matrix_UB_21      -0.0159090000
_diffrn_orient_matrix_UB_22      -0.1087468000
_diffrn_orient_matrix_UB_23      -0.0141168000
_diffrn_orient_matrix_UB_31      -0.0401320000
_diffrn_orient_matrix_UB_32      0.0061140000
_diffrn_orient_matrix_UB_33      0.0581232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7382
_reflns_number_total             8305
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+8.7274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0994
_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. 

;
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.705056(8) 0.467856(12) -0.001009(11) 0.02995(8) Uani 1 1 d . . . .
Cl1 Cl 1.03251(11) 0.18498(17) -0.11823(14) 0.1046(8) Uani 1 1 d . . . .
F1 F 0.54231(18) 0.1778(3) -0.1795(3) 0.0813(12) Uani 1 1 d . . . .
F2 F 0.5310(2) 0.4703(3) -0.3218(3) 0.0956(15) Uani 1 1 d . . . .
F3 F 0.51137(18) 0.7085(2) 0.0095(3) 0.0811(12) Uani 1 1 d . . . .
F4 F 0.55350(17) 0.4311(3) 0.1791(2) 0.0707(10) Uani 1 1 d . . . .
F5 F 0.71929(14) 0.5810(3) 0.2435(2) 0.0587(8) Uani 1 1 d . . . .
F6 F 0.6864(2) 0.4725(4) 0.3527(3) 0.0935(15) Uani 1 1 d . . . .
F7 F 0.7820(3) 0.3946(3) 0.4964(3) 0.0995(15) Uani 1 1 d . . . .
F8 F 0.9105(2) 0.4302(3) 0.5274(2) 0.0919(13) Uani 1 1 d . . . .
F9 F 0.94400(17) 0.5329(3) 0.4174(2) 0.0654(9) Uani 1 1 d . . . .
F10 F 0.86426(17) 0.7315(2) 0.4090(2) 0.0584(8) Uani 1 1 d . . . .
F11 F 0.83564(18) 0.9144(2) 0.4218(2) 0.0659(9) Uani 1 1 d . . . .
F12 F 0.7784(2) 1.0232(2) 0.2781(3) 0.0745(11) Uani 1 1 d . . . .
F13 F 0.7654(3) 0.9487(3) 0.1215(3) 0.1030(17) Uani 1 1 d . . . .
F14 F 0.8024(2) 0.7671(3) 0.1086(2) 0.0854(13) Uani 1 1 d . . . .
F15 F 0.96511(15) 0.7503(3) 0.3404(2) 0.0688(10) Uani 1 1 d . . . .
F16 F 1.08642(15) 0.7328(2) 0.3451(3) 0.0657(9) Uani 1 1 d . . . .
F17 F 1.11971(15) 0.5812(3) 0.2677(2) 0.0658(9) Uani 1 1 d . . . .
F18 F 1.0273(2) 0.4466(3) 0.1852(4) 0.1080(18) Uani 1 1 d . . . .
F19 F 0.90548(17) 0.4594(2) 0.1825(3) 0.0898(15) Uani 1 1 d . . . .
N1 N 0.80513(18) 0.5803(3) 0.1613(2) 0.0378(8) Uani 1 1 d . . . .
N2 N 0.81902(18) 0.3712(3) -0.0453(2) 0.0394(9) Uani 1 1 d . . . .
N3 N 0.68479(17) 0.5740(3) -0.0939(2) 0.0379(8) Uani 1 1 d . . . .
N4 N 0.70468(17) 0.3621(3) 0.0851(3) 0.0375(8) Uani 1 1 d . . . .
C1 C 0.7699(2) 0.5433(3) 0.0997(3) 0.0315(9) Uani 1 1 d . . . .
C2 C 0.7774(2) 0.4089(3) -0.0302(3) 0.0358(9) Uani 1 1 d . . . .
C3 C 0.6360(2) 0.3978(3) -0.1034(3) 0.0385(10) Uani 1 1 d . . . .
C4 C 0.6132(2) 0.3033(4) -0.1045(4) 0.0460(11) Uani 1 1 d . . . .
H4 H 0.6308 0.2631 -0.0549 0.055 Uiso 1 1 calc . . R .
C5 C 0.5647(3) 0.2695(4) -0.1790(4) 0.0597(16) Uani 1 1 d . . . .
C6 C 0.5364(3) 0.3235(5) -0.2519(4) 0.0680(18) Uani 1 1 d . . . .
H6 H 0.5024 0.2984 -0.3019 0.082 Uiso 1 1 calc . . R .
C7 C 0.5596(3) 0.4156(5) -0.2493(4) 0.0627(16) Uani 1 1 d . . . .
C8 C 0.6090(2) 0.4555(4) -0.1783(4) 0.0477(12) Uani 1 1 d . . . .
C9 C 0.6362(2) 0.5538(4) -0.1719(3) 0.0460(11) Uani 1 1 d . . . .
C10 C 0.6160(3) 0.6256(5) -0.2355(4) 0.0654(16) Uani 1 1 d . . . .
H10 H 0.5828 0.6118 -0.2904 0.079 Uiso 1 1 calc . . R .
C11 C 0.6443(3) 0.7162(5) -0.2189(4) 0.0695(17) Uani 1 1 d . . . .
H11 H 0.6309 0.7650 -0.2621 0.083 Uiso 1 1 calc . . R .
C12 C 0.6923(3) 0.7351(4) -0.1384(4) 0.0576(14) Uani 1 1 d . . . .
H12 H 0.7116 0.7976 -0.1252 0.069 Uiso 1 1 calc . . R .
C13 C 0.7115(2) 0.6634(4) -0.0782(3) 0.0433(11) Uani 1 1 d . . . .
H13 H 0.7450 0.6766 -0.0233 0.052 Uiso 1 1 calc . . R .
C14 C 0.6304(2) 0.5182(3) 0.0339(3) 0.0363(10) Uani 1 1 d . . . .
C15 C 0.5943(2) 0.6037(3) 0.0066(4) 0.0435(11) Uani 1 1 d . . . .
H15 H 0.6024 0.6455 -0.0333 0.052 Uiso 1 1 calc . . R .
C16 C 0.5471(3) 0.6260(4) 0.0383(4) 0.0531(13) Uani 1 1 d . . . .
C17 C 0.5329(2) 0.5706(4) 0.0963(4) 0.0541(14) Uani 1 1 d . . . .
H17 H 0.5002 0.5891 0.1177 0.065 Uiso 1 1 calc . . R .
C18 C 0.5683(2) 0.4868(4) 0.1223(4) 0.0470(12) Uani 1 1 d . . . .
C19 C 0.6171(2) 0.4583(3) 0.0930(3) 0.0367(10) Uani 1 1 d . . . .
C20 C 0.6574(2) 0.3707(4) 0.1198(3) 0.0420(10) Uani 1 1 d . . . .
C21 C 0.6514(3) 0.2984(5) 0.1739(4) 0.0661(17) Uani 1 1 d . . . .
H21 H 0.6191 0.3043 0.1987 0.079 Uiso 1 1 calc . . R .
C22 C 0.6914(3) 0.2185(6) 0.1923(5) 0.086(2) Uani 1 1 d . . . .
H22 H 0.6867 0.1693 0.2293 0.103 Uiso 1 1 calc . . R .
C23 C 0.7390(3) 0.2102(5) 0.1564(5) 0.077(2) Uani 1 1 d . . . .
H23 H 0.7668 0.1551 0.1674 0.092 Uiso 1 1 calc . . R .
C24 C 0.7444(3) 0.2845(4) 0.1043(4) 0.0504(13) Uani 1 1 d . . . .
H24 H 0.7777 0.2805 0.0810 0.061 Uiso 1 1 calc . . R .
C25 C 0.8702(2) 0.3288(4) -0.0629(3) 0.0407(11) Uani 1 1 d . . . .
C26 C 0.8556(3) 0.2598(4) -0.1268(4) 0.0584(14) Uani 1 1 d . . . .
H26 H 0.8110 0.2419 -0.1583 0.070 Uiso 1 1 calc . . R .
C27 C 0.9058(4) 0.2164(5) -0.1453(5) 0.0682(18) Uani 1 1 d . . . .
H27 H 0.8963 0.1700 -0.1904 0.082 Uiso 1 1 calc . . R .
C28 C 0.9684(3) 0.2420(5) -0.0977(4) 0.0666(19) Uani 1 1 d . . . .
C29 C 0.9846(3) 0.3115(7) -0.0355(4) 0.080(2) Uani 1 1 d . . . .
H29 H 1.0293 0.3296 -0.0052 0.096 Uiso 1 1 calc . . R .
C30 C 0.9341(3) 0.3560(6) -0.0169(4) 0.0666(17) Uani 1 1 d . . . .
H30 H 0.9439 0.4041 0.0268 0.080 Uiso 1 1 calc . . R .
C31 C 0.8335(2) 0.5583(3) 0.3221(3) 0.0394(10) Uani 1 1 d . . . .
C32 C 0.7692(3) 0.5411(4) 0.3120(3) 0.0474(12) Uani 1 1 d . . . .
C33 C 0.7502(3) 0.4867(5) 0.3682(4) 0.0616(16) Uani 1 1 d . . . .
C34 C 0.7984(4) 0.4491(5) 0.4407(4) 0.0666(17) Uani 1 1 d . . . .
C35 C 0.8627(4) 0.4661(4) 0.4555(4) 0.0636(16) Uani 1 1 d . . . .
C36 C 0.8796(3) 0.5194(4) 0.3974(3) 0.0479(12) Uani 1 1 d . . . .
C37 C 0.8307(2) 0.7367(4) 0.2554(3) 0.0457(11) Uani 1 1 d . . . .
C38 C 0.8381(2) 0.7792(3) 0.3365(3) 0.0429(11) Uani 1 1 d . . . .
C39 C 0.8230(3) 0.8759(4) 0.3426(4) 0.0506(12) Uani 1 1 d . . . .
C40 C 0.7960(3) 0.9312(4) 0.2725(4) 0.0585(15) Uani 1 1 d . . . .
C41 C 0.7882(3) 0.8947(4) 0.1924(4) 0.0606(15) Uani 1 1 d . . . .
C42 C 0.8069(3) 0.7981(4) 0.1871(4) 0.0561(14) Uani 1 1 d . . . .
C43 C 0.9272(2) 0.6095(3) 0.2566(3) 0.0374(10) Uani 1 1 d . . . .
C44 C 0.9770(2) 0.6746(3) 0.2986(3) 0.0384(10) Uani 1 1 d . . . .
C45 C 1.0408(2) 0.6667(3) 0.3027(3) 0.0415(10) Uani 1 1 d . . . .
C46 C 1.0577(2) 0.5903(4) 0.2641(3) 0.0451(11) Uani 1 1 d . . . .
C47 C 1.0109(3) 0.5223(4) 0.2229(4) 0.0589(15) Uani 1 1 d . . . .
C48 C 0.9474(3) 0.5324(3) 0.2207(4) 0.0512(13) Uani 1 1 d . . . .
B1 B 0.8510(3) 0.6217(4) 0.2500(3) 0.0381(11) Uani 1 1 d . . . .
Cl2A Cl 0.6345(6) 1.0700(8) 0.0643(7) 0.122(3) Uani 0.25 1 d A 2 D U
Cl3A Cl 0.6179(8) 0.8808(11) -0.0075(11) 0.108(4) Uani 0.25 1 d A 2 D U
C49A C 0.5778(12) 0.9821(17) 0.010(2) 0.105(7) Uani 0.25 1 d A 2 D U
H49A H 0.5475 1.0080 -0.0466 0.126 Uiso 0.25 1 calc A 2 R .
H49B H 0.5513 0.9638 0.0439 0.126 Uiso 0.25 1 calc A 2 R .
Cl2 Cl 0.5751(5) 1.0881(8) 0.0184(7) 0.111(3) Uani 0.25 1 d B 1 D U
Cl3 Cl 0.6020(11) 0.8836(13) 0.0147(12) 0.117(5) Uani 0.25 1 d B 1 D U
C49 C 0.6107(10) 0.9974(12) -0.0229(12) 0.058(4) Uani 0.25 1 d B 1 D U
H49C H 0.5898 0.9979 -0.0868 0.069 Uiso 0.25 1 calc B 1 R .
H49D H 0.6582 1.0116 -0.0063 0.069 Uiso 0.25 1 calc B 1 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 N3 2.058(4) . ?
Ir1 N4 2.053(4) . ?
Ir1 C1 2.032(5) . ?
Ir1 C2 2.001(4) . ?
Ir1 C3 2.047(4) . ?
Ir1 C14 2.056(4) . ?
Cl1 C28 1.755(5) . ?
F1 C5 1.358(7) . ?
F2 C7 1.362(8) . ?
F3 C16 1.364(6) . ?
F4 C18 1.353(6) . ?
F5 C32 1.364(6) . ?
F6 C33 1.338(7) . ?
F7 C34 1.349(7) . ?
F8 C35 1.353(8) . ?
F9 C36 1.335(7) . ?
F10 C38 1.306(6) . ?
F11 C39 1.353(6) . ?
F12 C40 1.343(7) . ?
F13 C41 1.327(7) . ?
F14 C42 1.347(7) . ?
F15 C44 1.337(5) . ?
F16 C45 1.341(5) . ?
F17 C46 1.344(5) . ?
F18 C47 1.338(6) . ?
F19 C48 1.351(6) . ?
N1 C1 1.146(6) . ?
N1 B1 1.550(6) . ?
N2 C2 1.159(6) . ?
N2 C25 1.393(5) . ?
N3 C9 1.362(6) . ?
N3 C13 1.349(6) . ?
N4 C20 1.372(6) . ?
N4 C24 1.342(6) . ?
C3 C4 1.396(7) . ?
C3 C8 1.411(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(8) . ?
C5 C6 1.360(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(10) . ?
C7 C8 1.382(8) . ?
C8 C9 1.471(8) . ?
C9 C10 1.397(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(7) . ?
C14 C19 1.402(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(7) . ?
C16 C17 1.359(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(8) . ?
C18 C19 1.391(6) . ?
C19 C20 1.465(6) . ?
C20 C21 1.387(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(8) . ?
C25 C30 1.371(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.347(10) . ?
C28 C29 1.361(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(7) . ?
C31 C36 1.388(7) . ?
C31 B1 1.648(7) . ?
C32 C33 1.383(8) . ?
C33 C34 1.372(10) . ?
C34 C35 1.356(10) . ?
C35 C36 1.377(8) . ?
C37 C38 1.427(7) . ?
C37 C42 1.357(7) . ?
C37 B1 1.662(7) . ?
C38 C39 1.391(7) . ?
C39 C40 1.335(8) . ?
C40 C41 1.378(9) . ?
C41 C42 1.409(8) . ?
C43 C44 1.383(6) . ?
C43 C48 1.377(7) . ?
C43 B1 1.642(7) . ?
C44 C45 1.380(6) . ?
C45 C46 1.358(7) . ?
C46 C47 1.369(8) . ?
C47 C48 1.385(8) . ?
Cl2A C49A 1.731(19) . ?
Cl3A C49A 1.734(19) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
Cl2 C49 1.751(17) . ?
Cl3 C49 1.730(17) . ?
C49 H49C 0.9900 . ?
C49 H49D 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 N3 168.20(14) . . ?
N4 Ir1 C14 80.05(17) . . ?
C1 Ir1 N3 98.15(16) . . ?
C1 Ir1 N4 88.44(16) . . ?
C1 Ir1 C3 176.83(16) . . ?
C1 Ir1 C14 88.53(17) . . ?
C2 Ir1 N3 94.06(16) . . ?
C2 Ir1 N4 95.46(16) . . ?
C2 Ir1 C1 92.28(17) . . ?
C2 Ir1 C3 90.47(17) . . ?
C2 Ir1 C14 175.41(18) . . ?
C3 Ir1 N3 80.06(18) . . ?
C3 Ir1 N4 92.88(18) . . ?
C3 Ir1 C14 88.86(17) . . ?
C14 Ir1 N3 90.30(17) . . ?
C1 N1 B1 174.0(4) . . ?
C2 N2 C25 178.1(5) . . ?
C9 N3 Ir1 116.2(3) . . ?
C13 N3 Ir1 123.5(3) . . ?
C13 N3 C9 119.9(4) . . ?
C20 N4 Ir1 116.0(3) . . ?
C24 N4 Ir1 124.2(3) . . ?
C24 N4 C20 119.7(4) . . ?
N1 C1 Ir1 173.9(4) . . ?
N2 C2 Ir1 177.0(4) . . ?
C4 C3 Ir1 127.0(4) . . ?
C4 C3 C8 119.3(5) . . ?
C8 C3 Ir1 113.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4 120.7 . . ?
F1 C5 C4 118.4(6) . . ?
F1 C5 C6 117.8(5) . . ?
C6 C5 C4 123.8(6) . . ?
C5 C6 H6 121.8 . . ?
C5 C6 C7 116.5(5) . . ?
C7 C6 H6 121.8 . . ?
F2 C7 C6 116.7(5) . . ?
F2 C7 C8 119.3(6) . . ?
C6 C7 C8 124.1(6) . . ?
C3 C8 C9 115.8(4) . . ?
C7 C8 C3 117.7(5) . . ?
C7 C8 C9 126.5(5) . . ?
N3 C9 C8 114.0(4) . . ?
N3 C9 C10 119.3(5) . . ?
C10 C9 C8 126.7(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(5) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12 120.3 . . ?
N3 C13 C12 122.2(5) . . ?
N3 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 Ir1 127.4(4) . . ?
C15 C14 C19 119.0(4) . . ?
C19 C14 Ir1 113.7(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 H15 120.5 . . ?
F3 C16 C15 118.1(5) . . ?
C17 C16 F3 117.8(5) . . ?
C17 C16 C15 124.1(5) . . ?
C16 C17 H17 121.7 . . ?
C16 C17 C18 116.6(4) . . ?
C18 C17 H17 121.7 . . ?
F4 C18 C17 116.5(4) . . ?
F4 C18 C19 120.4(5) . . ?
C17 C18 C19 123.1(5) . . ?
C14 C19 C20 116.1(4) . . ?
C18 C19 C14 118.3(4) . . ?
C18 C19 C20 125.6(4) . . ?
N4 C20 C19 114.0(4) . . ?
N4 C20 C21 119.1(4) . . ?
C21 C20 C19 126.9(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(6) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.0(5) . . ?
C24 C23 H23 121.0 . . ?
N4 C24 C23 122.7(5) . . ?
N4 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C26 C25 N2 119.1(5) . . ?
C30 C25 N2 120.0(5) . . ?
C30 C25 C26 120.9(5) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(6) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.2(6) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 Cl1 118.7(5) . . ?
C27 C28 C29 123.3(5) . . ?
C29 C28 Cl1 118.0(6) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.7(6) . . ?
C30 C29 H29 120.7 . . ?
C25 C30 C29 118.8(6) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C36 113.8(5) . . ?
C32 C31 B1 120.9(4) . . ?
C36 C31 B1 125.2(4) . . ?
F5 C32 C31 119.4(5) . . ?
F5 C32 C33 115.9(5) . . ?
C31 C32 C33 124.6(6) . . ?
F6 C33 C32 120.7(6) . . ?
F6 C33 C34 120.9(6) . . ?
C34 C33 C32 118.4(6) . . ?
F7 C34 C33 120.2(7) . . ?
F7 C34 C35 120.1(7) . . ?
C35 C34 C33 119.7(6) . . ?
F8 C35 C34 120.0(6) . . ?
F8 C35 C36 119.8(6) . . ?
C34 C35 C36 120.2(6) . . ?
F9 C36 C31 120.7(5) . . ?
F9 C36 C35 116.1(5) . . ?
C35 C36 C31 123.2(6) . . ?
C38 C37 B1 120.5(4) . . ?
C42 C37 C38 114.2(5) . . ?
C42 C37 B1 125.2(5) . . ?
F10 C38 C37 121.7(4) . . ?
F10 C38 C39 116.7(5) . . ?
C39 C38 C37 121.4(5) . . ?
F11 C39 C38 118.9(5) . . ?
C40 C39 F11 119.5(5) . . ?
C40 C39 C38 121.6(6) . . ?
F12 C40 C41 118.8(5) . . ?
C39 C40 F12 121.6(6) . . ?
C39 C40 C41 119.6(5) . . ?
F13 C41 C40 121.8(6) . . ?
F13 C41 C42 119.8(6) . . ?
C40 C41 C42 118.4(5) . . ?
F14 C42 C37 118.9(5) . . ?
F14 C42 C41 116.6(5) . . ?
C37 C42 C41 124.5(6) . . ?
C44 C43 B1 123.8(4) . . ?
C48 C43 C44 113.7(4) . . ?
C48 C43 B1 122.6(4) . . ?
F15 C44 C43 120.0(4) . . ?
F15 C44 C45 115.6(4) . . ?
C45 C44 C43 124.4(4) . . ?
F16 C45 C44 120.7(4) . . ?
F16 C45 C46 119.8(4) . . ?
C46 C45 C44 119.4(4) . . ?
F17 C46 C45 120.3(5) . . ?
F17 C46 C47 120.7(5) . . ?
C45 C46 C47 119.0(4) . . ?
F18 C47 C46 119.3(5) . . ?
F18 C47 C48 120.8(5) . . ?
C46 C47 C48 119.9(5) . . ?
F19 C48 C43 120.7(5) . . ?
F19 C48 C47 115.8(5) . . ?
C43 C48 C47 123.5(5) . . ?
N1 B1 C31 104.8(4) . . ?
N1 B1 C37 108.4(4) . . ?
N1 B1 C43 107.5(4) . . ?
C31 B1 C37 109.1(4) . . ?
C43 B1 C31 114.1(4) . . ?
C43 B1 C37 112.4(4) . . ?
Cl2A C49A Cl3A 110.2(15) . . ?
Cl2A C49A H49A 109.6 . . ?
Cl2A C49A H49B 109.6 . . ?
Cl3A C49A H49A 109.6 . . ?
Cl3A C49A H49B 109.6 . . ?
H49A C49A H49B 108.1 . . ?
Cl2 C49 H49C 109.1 . . ?
Cl2 C49 H49D 109.1 . . ?
Cl3 C49 Cl2 112.4(14) . . ?
Cl3 C49 H49C 109.1 . . ?
Cl3 C49 H49D 109.1 . . ?
H49C C49 H49D 107.8 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_091814a_peter
_database_code_depnum_ccdc_archive 'CCDC 1050805'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_audit_creation_date             
;
'Fri Sep 19 09:53:04 2014'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H31 B Cl F4 Ir N4, 1.5(C4 H10 O)'
_chemical_formula_sum            'C54 H46 B Cl F4 Ir N4 O1.50'
_chemical_formula_weight         1089.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   16.5174(6)
_cell_length_b                   17.2287(4)
_cell_length_c                   17.8271(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 105.839(3)
_cell_angle_gamma                90.0
_cell_volume                     4880.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10656
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.5138
_cell_measurement_theta_min      3.7811
_cell_oxdiff_angle_alpha         90.003(4)
_cell_oxdiff_angle_beta          105.811(4)
_cell_oxdiff_angle_gamma         89.965(4)
_cell_oxdiff_length_a            16.5214(7)
_cell_oxdiff_length_b            17.2321(8)
_cell_oxdiff_length_c            17.8168(8)
_cell_oxdiff_measurement_reflns_used 10656
_cell_oxdiff_volume              4880.5(4)
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20142
_diffrn_reflns_theta_full        71.65
_diffrn_reflns_theta_max         71.65
_diffrn_reflns_theta_min         3.78
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   32.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   40.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00   60.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega -126.00  -37.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -37.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
  5 omega   74.00  123.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega   73.00  125.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00  105.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  8 omega   88.00  122.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega  -26.00    0.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   25.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   71.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00   67.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega  104.00  168.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   65.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   65.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00   68.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   66.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   41.00   69.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   63.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 19 omega   49.00   75.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega  135.00  160.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  111.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   46.00   82.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 22 omega   41.00   68.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   69.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 24 omega  130.00  177.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000    0.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 25 omega   47.00  110.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000    0.0000 -120.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0965282000
_diffrn_orient_matrix_UB_12      0.0051708000
_diffrn_orient_matrix_UB_13      0.0185820000
_diffrn_orient_matrix_UB_21      0.0085892000
_diffrn_orient_matrix_UB_22      -0.0646655000
_diffrn_orient_matrix_UB_23      0.0613844000
_diffrn_orient_matrix_UB_31      -0.0008277000
_diffrn_orient_matrix_UB_32      -0.0615153000
_diffrn_orient_matrix_UB_33      -0.0629502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8898
_reflns_number_total             9406
_reflns_odcompleteness_completeness 98.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.51
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0495P)²+0.9667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0744
_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. 
;
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.717025(5) 0.637930(5) 0.223705(5) 0.01639(5) Uani 1 1 d . . . .
Cl1 Cl 0.77101(4) 0.43534(4) 0.69697(4) 0.03310(14) Uani 1 1 d . . . .
F1 F 0.82415(13) 0.78253(11) -0.00431(12) 0.0483(5) Uani 1 1 d . . . .
F2 F 0.67459(16) 0.55216(14) -0.06895(11) 0.0623(6) Uani 1 1 d . . . .
F3 F 0.93903(13) 0.39703(11) 0.26802(13) 0.0511(5) Uani 1 1 d . . . .
F4 F 1.04811(12) 0.64426(12) 0.33682(16) 0.0560(6) Uani 1 1 d . . . .
N1 N 0.54962(13) 0.73611(12) 0.15702(12) 0.0215(4) Uani 1 1 d . . . .
N2 N 0.70697(13) 0.58429(13) 0.38997(12) 0.0237(4) Uani 1 1 d . . . .
N3 N 0.65371(12) 0.54391(12) 0.16457(12) 0.0212(4) Uani 1 1 d . . . .
N4 N 0.79541(13) 0.72945(13) 0.26859(11) 0.0220(4) Uani 1 1 d . . . .
C1 C 0.60899(14) 0.70053(13) 0.18617(13) 0.0190(4) Uani 1 1 d . . . .
C2 C 0.70501(14) 0.60749(14) 0.32906(14) 0.0213(5) Uani 1 1 d . . . .
C3 C 0.46844(17) 0.77910(13) 0.01846(15) 0.0245(5) Uani 1 1 d . . . .
C4 C 0.53841(17) 0.76212(15) -0.00896(15) 0.0270(5) Uani 1 1 d . . . .
H4 H 0.5913 0.7532 0.0277 0.032 Uiso 1 1 calc . . R .
C5 C 0.5326(2) 0.75800(16) -0.08835(17) 0.0343(6) Uani 1 1 d . . . .
H5 H 0.5815 0.7476 -0.1049 0.041 Uiso 1 1 calc . . R .
C6 C 0.4565(2) 0.76887(16) -0.14299(16) 0.0382(7) Uani 1 1 d . . . .
H6 H 0.4525 0.7661 -0.1971 0.046 Uiso 1 1 calc . . R .
C7 C 0.3855(2) 0.78403(17) -0.11774(17) 0.0407(7) Uani 1 1 d . . . .
H7 H 0.3323 0.7907 -0.1547 0.049 Uiso 1 1 calc . . R .
C8 C 0.39217(19) 0.78950(16) -0.03837(17) 0.0338(6) Uani 1 1 d . . . .
H8 H 0.3431 0.8007 -0.0223 0.041 Uiso 1 1 calc . . R .
C9 C 0.50389(15) 0.87847(15) 0.14052(15) 0.0205(5) Uani 1 1 d . . . .
C10 C 0.48033(16) 0.94323(15) 0.09210(15) 0.0253(5) Uani 1 1 d . . . .
H10 H 0.4476 0.9358 0.0398 0.030 Uiso 1 1 calc . . R .
C11 C 0.50353(17) 1.01824(15) 0.11835(16) 0.0280(5) Uani 1 1 d . . . .
H11 H 0.4865 1.0609 0.0839 0.034 Uiso 1 1 calc . . R .
C12 C 0.55110(16) 1.03118(15) 0.19414(16) 0.0271(5) Uani 1 1 d . . . .
H12 H 0.5670 1.0824 0.2119 0.032 Uiso 1 1 calc . . R .
C13 C 0.57518(16) 0.96822(16) 0.24381(15) 0.0276(5) Uani 1 1 d . . . .
H13 H 0.6079 0.9762 0.2960 0.033 Uiso 1 1 calc . . R .
C14 C 0.55153(15) 0.89367(14) 0.21744(14) 0.0230(5) Uani 1 1 d . . . .
H14 H 0.5681 0.8514 0.2525 0.028 Uiso 1 1 calc . . R .
C15 C 0.39050(15) 0.76245(15) 0.13217(14) 0.0244(5) Uani 1 1 d . . . .
C16 C 0.36982(18) 0.68393(17) 0.13233(16) 0.0318(6) Uani 1 1 d . . . .
H16 H 0.4071 0.6464 0.1213 0.038 Uiso 1 1 calc . . R .
C17 C 0.2955(2) 0.6591(2) 0.14838(19) 0.0398(7) Uani 1 1 d . . . .
H17 H 0.2834 0.6052 0.1487 0.048 Uiso 1 1 calc . . R .
C18 C 0.24022(19) 0.7121(2) 0.16357(19) 0.0451(8) Uani 1 1 d . . . .
H18 H 0.1894 0.6953 0.1735 0.054 Uiso 1 1 calc . . R .
C19 C 0.2591(2) 0.7906(2) 0.1643(2) 0.0443(7) Uani 1 1 d . . . .
H19 H 0.2215 0.8277 0.1754 0.053 Uiso 1 1 calc . . R .
C20 C 0.33341(17) 0.81485(18) 0.14861(18) 0.0344(6) Uani 1 1 d . . . .
H20 H 0.3455 0.8688 0.1492 0.041 Uiso 1 1 calc . . R .
C21 C 0.71976(14) 0.54833(14) 0.46273(13) 0.0211(5) Uani 1 1 d . . . .
C22 C 0.76733(17) 0.48096(17) 0.47694(16) 0.0296(6) Uani 1 1 d . . . .
H22 H 0.7895 0.4592 0.4377 0.036 Uiso 1 1 calc . . R .
C23 C 0.78210(17) 0.44578(17) 0.54942(16) 0.0313(6) Uani 1 1 d . . . .
H23 H 0.8145 0.3995 0.5604 0.038 Uiso 1 1 calc . . R .
C24 C 0.74945(15) 0.47848(15) 0.60543(14) 0.0235(5) Uani 1 1 d . . . .
C25 C 0.70005(16) 0.54472(16) 0.59082(14) 0.0264(5) Uani 1 1 d . . . .
H25 H 0.6768 0.5656 0.6297 0.032 Uiso 1 1 calc . . R .
C26 C 0.68506(16) 0.58005(15) 0.51837(15) 0.0255(5) Uani 1 1 d . . . .
H26 H 0.6514 0.6255 0.5070 0.031 Uiso 1 1 calc . . R .
C27 C 0.73568(15) 0.65696(15) 0.11606(14) 0.0212(5) Uani 1 1 d . . . .
C28 C 0.77822(16) 0.71889(16) 0.09385(16) 0.0266(5) Uani 1 1 d . . . .
H28 H 0.8033 0.7581 0.1302 0.032 Uiso 1 1 calc . . R .
C29 C 0.78316(18) 0.72206(18) 0.01778(17) 0.0339(6) Uani 1 1 d . . . .
C30 C 0.7493(2) 0.6674(2) -0.03719(17) 0.0396(7) Uani 1 1 d . . . .
H30 H 0.7545 0.6710 -0.0889 0.047 Uiso 1 1 calc . . R .
C31 C 0.7073(2) 0.60677(19) -0.01418(16) 0.0365(6) Uani 1 1 d . . . .
C32 C 0.69933(16) 0.59892(15) 0.06137(15) 0.0249(5) Uani 1 1 d . . . .
C33 C 0.65514(15) 0.53606(15) 0.08872(15) 0.0246(5) Uani 1 1 d . . . .
C34 C 0.61721(19) 0.47192(17) 0.04609(17) 0.0345(6) Uani 1 1 d . . . .
H34 H 0.6182 0.4663 -0.0067 0.041 Uiso 1 1 calc . . R .
C35 C 0.5783(2) 0.41652(18) 0.0795(2) 0.0409(7) Uani 1 1 d . . . .
H35 H 0.5533 0.3723 0.0505 0.049 Uiso 1 1 calc . . R .
C36 C 0.5761(2) 0.42610(17) 0.1559(2) 0.0404(7) Uani 1 1 d . . . .
H36 H 0.5492 0.3887 0.1800 0.048 Uiso 1 1 calc . . R .
C37 C 0.61355(18) 0.49052(15) 0.19639(17) 0.0299(6) Uani 1 1 d . . . .
H37 H 0.6110 0.4976 0.2485 0.036 Uiso 1 1 calc . . R .
C38 C 0.83033(15) 0.58144(16) 0.25514(14) 0.0243(5) Uani 1 1 d . . . .
C39 C 0.84484(17) 0.50189(17) 0.24970(16) 0.0296(6) Uani 1 1 d . . . .
H39 H 0.7991 0.4674 0.2299 0.035 Uiso 1 1 calc . . R .
C40 C 0.9260(2) 0.47409(18) 0.27332(18) 0.0372(6) Uani 1 1 d . . . .
C41 C 0.99519(18) 0.5208(2) 0.30188(19) 0.0412(7) Uani 1 1 d . . . .
H41 H 1.0506 0.5001 0.3168 0.049 Uiso 1 1 calc . . R .
C42 C 0.98029(18) 0.5985(2) 0.30775(18) 0.0388(7) Uani 1 1 d . . . .
C43 C 0.89954(17) 0.63120(16) 0.28571(17) 0.0287(6) Uani 1 1 d . . . .
C44 C 0.87961(16) 0.71342(16) 0.29248(15) 0.0272(5) Uani 1 1 d . . . .
C45 C 0.93682(19) 0.7738(2) 0.31789(19) 0.0407(7) Uani 1 1 d . . . .
H45 H 0.9953 0.7628 0.3353 0.049 Uiso 1 1 calc . . R .
C46 C 0.9092(2) 0.8490(2) 0.3179(2) 0.0418(8) Uani 1 1 d . . . .
H46 H 0.9483 0.8899 0.3359 0.050 Uiso 1 1 calc . . R .
C47 C 0.8240(2) 0.86474(16) 0.29158(19) 0.0337(7) Uani 1 1 d . . . .
H47 H 0.8037 0.9165 0.2899 0.040 Uiso 1 1 calc . . R .
C48 C 0.76890(17) 0.80338(16) 0.26768(14) 0.0254(5) Uani 1 1 d . . . .
H48 H 0.7103 0.8138 0.2500 0.031 Uiso 1 1 calc . . R .
B1 B 0.47560(17) 0.79040(16) 0.11093(16) 0.0214(5) Uani 1 1 d . . . .
O2 O 0.0253(9) 0.5420(8) 0.5057(9) 0.052(3) Uani 0.50 1 d A -1 D U
C53 C 0.0316(5) 0.6782(5) 0.5332(6) 0.065(2) Uani 0.50 1 d A -1 D U
H53A H 0.0510 0.6939 0.4882 0.097 Uiso 0.50 1 calc A -1 GR .
H53B H 0.0803 0.6651 0.5768 0.097 Uiso 0.50 1 calc A -1 GR .
H53C H 0.0003 0.7209 0.5484 0.097 Uiso 0.50 1 calc A -1 GR .
C54 C -0.0256(8) 0.6073(8) 0.5116(10) 0.044(3) Uani 0.50 1 d A -1 D U
H54A H -0.0552 0.5978 0.5522 0.053 Uiso 0.50 1 calc A -1 R .
H54B H -0.0682 0.6162 0.4613 0.053 Uiso 0.50 1 calc A -1 R .
C55 C -0.0258(14) 0.4732(11) 0.4845(14) 0.051(4) Uani 0.50 1 d A -1 D U
H55A H -0.0634 0.4777 0.4309 0.061 Uiso 0.50 1 calc A -1 R .
H55B H -0.0604 0.4642 0.5211 0.061 Uiso 0.50 1 calc A -1 R .
C56 C 0.0373(13) 0.4085(11) 0.4897(15) 0.076(6) Uani 0.50 1 d A -1 D U
H56A H 0.0722 0.4197 0.4545 0.113 Uiso 0.50 1 calc A -1 GR .
H56B H 0.0074 0.3594 0.4745 0.113 Uiso 0.50 1 calc A -1 GR .
H56C H 0.0731 0.4046 0.5433 0.113 Uiso 0.50 1 calc A -1 GR .
O1 O 0.06725(15) 0.53581(16) 0.91821(15) 0.0504(6) Uani 1 1 d . . . .
C49 C -0.0299(3) 0.4301(3) 0.8926(3) 0.0704(12) Uani 1 1 d . . . .
H49A H -0.0513 0.4470 0.8382 0.106 Uiso 1 1 calc . . GR .
H49B H -0.0629 0.4545 0.9242 0.106 Uiso 1 1 calc . . GR .
H49C H -0.0346 0.3735 0.8954 0.106 Uiso 1 1 calc . . GR .
C50 C 0.0623(3) 0.4539(2) 0.9235(2) 0.0576(10) Uani 1 1 d . . . .
H50A H 0.0845 0.4372 0.9785 0.069 Uiso 1 1 calc . . R .
H50B H 0.0963 0.4289 0.8924 0.069 Uiso 1 1 calc . . R .
C51 C 0.1508(2) 0.5649(3) 0.9477(2) 0.0551(9) Uani 1 1 d . . . .
H51A H 0.1880 0.5401 0.9196 0.066 Uiso 1 1 calc . . R .
H51B H 0.1722 0.5516 1.0037 0.066 Uiso 1 1 calc . . R .
C52 C 0.1525(3) 0.6499(3) 0.9380(3) 0.0729(13) Uani 1 1 d . . . .
H52A H 0.1354 0.6628 0.8824 0.109 Uiso 1 1 calc . . GR .
H52B H 0.2097 0.6692 0.9615 0.109 Uiso 1 1 calc . . GR .
H52C H 0.1136 0.6742 0.9638 0.109 Uiso 1 1 calc . . GR .


_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 N3 2.056(2) . ?
Ir1 N4 2.058(2) . ?
Ir1 C1 2.036(2) . ?
Ir1 C2 2.011(2) . ?
Ir1 C27 2.051(2) . ?
Ir1 C38 2.047(2) . ?
Cl1 C24 1.739(2) . ?
F1 C29 1.358(3) . ?
F2 C31 1.357(4) . ?
F3 C40 1.352(4) . ?
F4 C42 1.352(4) . ?
N1 C1 1.153(3) . ?
N1 B1 1.580(3) . ?
N2 C2 1.149(3) . ?
N2 C21 1.400(3) . ?
N3 C33 1.365(3) . ?
N3 C37 1.347(3) . ?
N4 C44 1.367(3) . ?
N4 C48 1.346(4) . ?
C3 C4 1.403(4) . ?
C3 C8 1.396(4) . ?
C3 B1 1.632(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(4) . ?
C9 C14 1.407(3) . ?
C9 B1 1.632(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(4) . ?
C15 C20 1.393(4) . ?
C15 B1 1.625(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 C26 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(4) . ?
C27 C32 1.411(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C29 C30 1.364(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(5) . ?
C31 C32 1.395(4) . ?
C32 C33 1.462(4) . ?
C33 C34 1.390(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(4) . ?
C38 C43 1.414(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(4) . ?
C40 C41 1.376(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(5) . ?
C42 C43 1.401(4) . ?
C43 C44 1.467(4) . ?
C44 C45 1.395(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(4) . ?
C48 H48 0.9500 . ?
O2 C54 1.425(13) . ?
O2 C55 1.444(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.527(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.510(16) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O1 C50 1.419(5) . ?
O1 C51 1.426(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.528(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.476(6) . ?
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
N3 Ir1 N4 168.74(8) . . ?
C1 Ir1 N3 88.36(8) . . ?
C1 Ir1 N4 97.12(9) . . ?
C1 Ir1 C27 87.12(9) . . ?
C1 Ir1 C38 174.71(9) . . ?
C2 Ir1 N3 96.17(9) . . ?
C2 Ir1 N4 92.78(9) . . ?
C2 Ir1 C1 98.29(9) . . ?
C2 Ir1 C27 173.49(9) . . ?
C2 Ir1 C38 86.34(9) . . ?
C27 Ir1 N3 80.30(9) . . ?
C27 Ir1 N4 90.12(9) . . ?
C38 Ir1 N3 93.72(9) . . ?
C38 Ir1 N4 80.02(10) . . ?
C38 Ir1 C27 88.43(9) . . ?
C1 N1 B1 172.5(2) . . ?
C2 N2 C21 170.8(3) . . ?
C33 N3 Ir1 116.23(16) . . ?
C37 N3 Ir1 124.21(18) . . ?
C37 N3 C33 119.5(2) . . ?
C44 N4 Ir1 116.42(18) . . ?
C48 N4 Ir1 123.53(17) . . ?
C48 N4 C44 119.7(2) . . ?
N1 C1 Ir1 172.5(2) . . ?
N2 C2 Ir1 171.3(2) . . ?
C4 C3 B1 122.5(2) . . ?
C8 C3 C4 116.1(2) . . ?
C8 C3 B1 121.3(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 118.8 . . ?
C7 C8 C3 122.3(3) . . ?
C7 C8 H8 118.8 . . ?
C10 C9 C14 116.1(2) . . ?
C10 C9 B1 122.3(2) . . ?
C14 C9 B1 121.5(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 118.9 . . ?
C13 C14 C9 122.2(2) . . ?
C13 C14 H14 118.9 . . ?
C16 C15 B1 121.0(2) . . ?
C20 C15 C16 116.6(3) . . ?
C20 C15 B1 122.4(2) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(3) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 122.1(3) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C21 N2 118.3(2) . . ?
C22 C21 C26 121.6(2) . . ?
C26 C21 N2 120.1(2) . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.9(2) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 Cl1 119.0(2) . . ?
C23 C24 C25 121.8(2) . . ?
C25 C24 Cl1 119.2(2) . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.9(2) . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C25 119.3(2) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 Ir1 127.2(2) . . ?
C28 C27 C32 119.9(2) . . ?
C32 C27 Ir1 112.89(18) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 H28 120.7 . . ?
F1 C29 C28 118.8(3) . . ?
F1 C29 C30 117.4(3) . . ?
C30 C29 C28 123.8(3) . . ?
C29 C30 H30 121.6 . . ?
C29 C30 C31 116.8(3) . . ?
C31 C30 H30 121.6 . . ?
F2 C31 C30 116.5(3) . . ?
F2 C31 C32 120.2(3) . . ?
C30 C31 C32 123.3(3) . . ?
C27 C32 C33 116.8(2) . . ?
C31 C32 C27 117.6(2) . . ?
C31 C32 C33 125.5(2) . . ?
N3 C33 C32 113.7(2) . . ?
N3 C33 C34 119.6(2) . . ?
C34 C33 C32 126.7(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(3) . . ?
C37 C36 H36 120.5 . . ?
N3 C37 C36 122.2(3) . . ?
N3 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C39 C38 Ir1 127.4(2) . . ?
C39 C38 C43 119.0(2) . . ?
C43 C38 Ir1 113.57(19) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
F3 C40 C39 118.7(3) . . ?
F3 C40 C41 117.9(3) . . ?
C41 C40 C39 123.4(3) . . ?
C40 C41 H41 121.6 . . ?
C42 C41 C40 116.8(3) . . ?
C42 C41 H41 121.6 . . ?
F4 C42 C41 116.8(3) . . ?
F4 C42 C43 120.0(3) . . ?
C41 C42 C43 123.2(3) . . ?
C38 C43 C44 116.2(2) . . ?
C42 C43 C38 118.2(3) . . ?
C42 C43 C44 125.6(3) . . ?
N4 C44 C43 113.7(2) . . ?
N4 C44 C45 119.5(3) . . ?
C45 C44 C43 126.8(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.5(3) . . ?
C48 C47 H47 120.7 . . ?
N4 C48 C47 122.4(3) . . ?
N4 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
N1 B1 C3 106.7(2) . . ?
N1 B1 C9 105.64(19) . . ?
N1 B1 C15 107.41(19) . . ?
C3 B1 C9 111.9(2) . . ?
C15 B1 C3 111.8(2) . . ?
C15 B1 C9 112.9(2) . . ?
C54 O2 C55 110.7(9) . . ?
O2 C54 C53 108.3(11) . . ?
O2 C54 H54A 110.0 . . ?
O2 C54 H54B 110.0 . . ?
C53 C54 H54A 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
O2 C55 H55A 110.9 . . ?
O2 C55 H55B 110.9 . . ?
O2 C55 C56 104.2(13) . . ?
H55A C55 H55B 108.9 . . ?
C56 C55 H55A 110.9 . . ?
C56 C55 H55B 110.9 . . ?
C50 O1 C51 113.1(3) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
O1 C50 C49 108.2(3) . . ?
O1 C50 H50A 110.1 . . ?
O1 C50 H50B 110.1 . . ?
C49 C50 H50A 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
O1 C51 H51A 109.5 . . ?
O1 C51 H51B 109.5 . . ?
O1 C51 C52 110.7(3) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

