# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 1521959'
_audit_update_record             
;
2016-12-10 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_audit_creation_date             2016-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cl Ir O2 P2, C6 H6'
_chemical_formula_sum            'C46 H38 Cl Ir O2 P2'
_chemical_formula_weight         912.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H38Cl1Ir1O2P2
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'
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'
O O 0.0492 0.0322 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.41924(8)
_cell_length_b                   18.7237(2)
_cell_length_c                   24.1937(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.6709(9)
_cell_angle_gamma                90
_cell_volume                     3779.75(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20842
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.2500
_cell_measurement_theta_min      3.6790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36409
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.416
_diffrn_reflns_theta_min         3.687
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -17.00   1.00    3.64    --  -37.09 -34.00  31.00   90
  2  ω    -57.00  32.00   1.00    3.64    --  -37.09  34.00-171.00   89
  3  ω     17.00 107.00   1.00    3.64    --   37.09  34.00-171.00   90
  4  ω    -32.00  57.00   1.00    3.64    --   37.09 -34.00  31.00   89
  5  ω     41.00 131.00   1.00   14.58    --  111.00 -34.00  31.00   90
  6  ω     91.00 178.00   1.00   14.58    --  111.00  34.00-171.00   87
  7  ω     43.00 138.00   1.00   14.58    --  111.00 -77.00 -60.00   95
  8  ω   -108.00  -8.00   1.00    3.64    --  -37.09 -19.00-180.00  100
  9  ω    -64.00  30.00   1.00    3.64    --  -37.09  77.00 -60.00   94
 10  ω    -54.00  30.00   1.00    3.64    --  -37.09  57.00 -60.00   84
 11  ω     20.00 104.00   1.00    3.64    --   37.09  57.00  60.00   84
 12  ω     20.00 104.00   1.00    3.64    --   37.09  57.00-150.00   84
 13  ω     20.00 104.00   1.00    3.64    --   37.09  57.00 150.00   84
 14  ω     18.00 106.00   1.00    3.64    --   37.09  38.00  30.00   88
 15  ω     20.00 104.00   1.00    3.64    --   37.09  57.00 120.00   84
 16  ω     90.00 178.00   1.00   14.58    --  111.00  30.00 -60.00   88
 17  ω     43.00 138.00   1.00   14.58    --  111.00 -77.00-180.00   95
 18  ω     43.00 128.00   1.00   14.58    --  111.00 -45.00-180.00   85
 19  ω     43.00 138.00   1.00   14.58    --  111.00 -77.00  90.00   95
 20  ω     94.00 178.00   1.00   14.58    --  111.00  45.00   0.00   84
 21  ω     94.00 178.00   1.00   14.58    --  111.00  45.00-150.00   84
 22  ω    -64.00  30.00   1.00    3.64    --  -37.09  77.00  30.00   94
 23  ω    -64.00  30.00   1.00    3.64    --  -37.09  77.00-150.00   94
 24  ω    -64.00  30.00   1.00    3.64    --  -37.09  77.00 120.00   94
 25  ω     10.00  84.00   1.00    3.64    --   37.09  77.00   0.00   74
 26  ω     10.00 105.00   1.00    3.64    --   37.09  77.00 -90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0966079000
_diffrn_orient_matrix_UB_12      -0.0122957000
_diffrn_orient_matrix_UB_13      -0.0579170000
_diffrn_orient_matrix_UB_21      0.1362122000
_diffrn_orient_matrix_UB_22      0.0340401000
_diffrn_orient_matrix_UB_23      -0.0276381000
_diffrn_orient_matrix_UB_31      0.0788475000
_diffrn_orient_matrix_UB_32      -0.0738828000
_diffrn_orient_matrix_UB_33      -0.0030697000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6962
_reflns_number_total             7488
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.395
_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     469
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+4.6871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C23(H23A,H23B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.74900(2) 0.28145(2) 0.28213(2) 0.01598(6) Uani 1 1 d . . . . .
Cl1 Cl 0.77912(10) 0.15647(4) 0.29997(3) 0.02367(16) Uani 1 1 d . . . . .
P1 P 0.58232(10) 0.25979(5) 0.19937(3) 0.01738(16) Uani 1 1 d . . . . .
P2 P 0.91021(10) 0.31755(4) 0.36081(3) 0.01677(16) Uani 1 1 d . . . . .
O1 O 0.7554(3) 0.43903(13) 0.28980(9) 0.0226(5) Uani 1 1 d . . . . .
O2 O 0.7692(5) 0.13373(17) 0.47854(14) 0.0534(9) Uani 1 1 d . . . . .
C1 C 0.7093(4) 0.37780(17) 0.26262(13) 0.0186(6) Uani 1 1 d . . . . .
C2 C 0.6932(4) 0.50217(18) 0.25806(13) 0.0218(7) Uani 1 1 d . . . . .
H2A H 0.7816 0.5310 0.2464 0.026 Uiso 1 1 calc R . . . .
H2B H 0.6294 0.5325 0.2804 0.026 Uiso 1 1 calc R . . . .
C3 C 0.6065(4) 0.39865(18) 0.21181(13) 0.0184(6) Uani 1 1 d . . . . .
C4 C 0.5895(4) 0.47136(19) 0.20814(13) 0.0216(7) Uani 1 1 d . . . . .
C5 C 0.4876(4) 0.50025(19) 0.16380(14) 0.0249(7) Uani 1 1 d . . . . .
H5 H 0.4727 0.5504 0.1599 0.030 Uiso 1 1 calc R . . . .
C6 C 0.4084(4) 0.4524(2) 0.12535(14) 0.0264(7) Uani 1 1 d . . . . .
H6 H 0.3368 0.4710 0.0951 0.032 Uiso 1 1 calc R . . . .
C7 C 0.4294(4) 0.37840(19) 0.12937(13) 0.0229(7) Uani 1 1 d . . . . .
H7 H 0.3746 0.3478 0.1019 0.028 Uiso 1 1 calc R . . . .
C8 C 0.5310(4) 0.35019(18) 0.17377(13) 0.0199(6) Uani 1 1 d . . . . .
C9 C 0.6529(4) 0.21147(18) 0.14180(13) 0.0202(7) Uani 1 1 d . . . . .
C10 C 0.7021(4) 0.2459(2) 0.09603(13) 0.0235(7) Uani 1 1 d . . . . .
H10 H 0.6983 0.2965 0.0935 0.028 Uiso 1 1 calc R . . . .
C11 C 0.7570(4) 0.2059(2) 0.05403(14) 0.0271(8) Uani 1 1 d . . . . .
H11 H 0.7898 0.2296 0.0227 0.033 Uiso 1 1 calc R . . . .
C12 C 0.7645(4) 0.1324(2) 0.05709(14) 0.0285(8) Uani 1 1 d . . . . .
H12 H 0.8032 0.1057 0.0283 0.034 Uiso 1 1 calc R . . . .
C13 C 0.7149(4) 0.0975(2) 0.10279(15) 0.0274(8) Uani 1 1 d . . . . .
H13 H 0.7197 0.0469 0.1052 0.033 Uiso 1 1 calc R . . . .
C14 C 0.6586(4) 0.13682(19) 0.14451(14) 0.0243(7) Uani 1 1 d . . . . .
H14 H 0.6235 0.1129 0.1753 0.029 Uiso 1 1 calc R . . . .
C15 C 0.3893(4) 0.21763(17) 0.20254(15) 0.0212(7) Uani 1 1 d . . . . .
C16 C 0.2833(4) 0.2058(2) 0.15386(16) 0.0272(8) Uani 1 1 d . . . . .
H16 H 0.3161 0.2155 0.1185 0.033 Uiso 1 1 calc R . . . .
C17 C 0.1298(4) 0.1799(2) 0.15695(17) 0.0318(8) Uani 1 1 d . . . . .
H17 H 0.0576 0.1720 0.1239 0.038 Uiso 1 1 calc R . . . .
C18 C 0.0832(4) 0.1658(2) 0.20850(18) 0.0324(8) Uani 1 1 d . . . . .
H18 H -0.0226 0.1495 0.2108 0.039 Uiso 1 1 calc R . . . .
C19 C 0.1882(5) 0.1750(2) 0.25641(17) 0.0333(9) Uani 1 1 d . . . . .
H19 H 0.1559 0.1636 0.2915 0.040 Uiso 1 1 calc R . . . .
C20 C 0.3417(4) 0.2011(2) 0.25388(15) 0.0259(7) Uani 1 1 d . . . . .
H20 H 0.4139 0.2076 0.2872 0.031 Uiso 1 1 calc R . . . .
C21 C 1.0231(4) 0.24701(19) 0.40078(13) 0.0208(7) Uani 1 1 d . . . . .
C22 C 0.9446(5) 0.1969(2) 0.42987(13) 0.0256(7) Uani 1 1 d . . . . .
C23 C 0.7732(5) 0.1929(2) 0.44096(16) 0.0341(9) Uani 1 1 d . . . . .
H23A H 0.7412 0.2377 0.4583 0.041 Uiso 1 1 calc R . . . .
H23B H 0.7003 0.1846 0.4059 0.041 Uiso 1 1 calc R . . . .
C24 C 0.9075(6) 0.0906(2) 0.47734(17) 0.0460(11) Uani 1 1 d . . . . .
H24A H 0.8815 0.0478 0.4538 0.055 Uiso 1 1 calc R . . . .
H24B H 0.9511 0.0750 0.5154 0.055 Uiso 1 1 calc R . . . .
C25 C 1.0246(5) 0.1368(2) 0.45330(15) 0.0337(9) Uani 1 1 d . . . . .
C26 C 1.1847(5) 0.1259(2) 0.45028(16) 0.0389(10) Uani 1 1 d . . . . .
H26 H 1.2377 0.0845 0.4663 0.047 Uiso 1 1 calc R . . . .
C27 C 1.2669(5) 0.1760(2) 0.42358(17) 0.0388(10) Uani 1 1 d . . . . .
H27 H 1.3782 0.1698 0.4220 0.047 Uiso 1 1 calc R . . . .
C28 C 1.1878(5) 0.2361(2) 0.39877(15) 0.0289(8) Uani 1 1 d . . . . .
H28 H 1.2461 0.2700 0.3803 0.035 Uiso 1 1 calc R . . . .
C29 C 1.0643(4) 0.38039(18) 0.34555(13) 0.0204(7) Uani 1 1 d . . . . .
C30 C 1.0925(4) 0.44685(19) 0.37153(14) 0.0240(7) Uani 1 1 d . . . . .
H30 H 1.0357 0.4600 0.4014 0.029 Uiso 1 1 calc R . . . .
C31 C 1.2029(4) 0.4935(2) 0.35385(15) 0.0294(8) Uani 1 1 d . . . . .
H31 H 1.2204 0.5388 0.3714 0.035 Uiso 1 1 calc R . . . .
C32 C 1.2875(5) 0.4750(2) 0.31110(17) 0.0355(9) Uani 1 1 d . . . . .
H32 H 1.3626 0.5075 0.2991 0.043 Uiso 1 1 calc R . . . .
C33 C 1.2631(5) 0.4091(3) 0.28569(17) 0.0386(10) Uani 1 1 d . . . . .
H33 H 1.3234 0.3957 0.2568 0.046 Uiso 1 1 calc R . . . .
C34 C 1.1509(5) 0.3627(2) 0.30227(16) 0.0302(8) Uani 1 1 d . . . . .
H34 H 1.1325 0.3180 0.2839 0.036 Uiso 1 1 calc R . . . .
C35 C 0.8099(4) 0.36116(18) 0.41396(13) 0.0202(7) Uani 1 1 d . . . . .
C36 C 0.6481(4) 0.3794(2) 0.40331(14) 0.0238(7) Uani 1 1 d . . . . .
H36 H 0.5903 0.3709 0.3674 0.029 Uiso 1 1 calc R . . . .
C37 C 0.5714(4) 0.4098(2) 0.44452(15) 0.0317(9) Uani 1 1 d . . . . .
H37 H 0.4611 0.4220 0.4368 0.038 Uiso 1 1 calc R . . . .
C38 C 0.6542(5) 0.4228(2) 0.49711(15) 0.0345(9) Uani 1 1 d . . . . .
H38 H 0.6009 0.4440 0.5252 0.041 Uiso 1 1 calc R . . . .
C39 C 0.8149(5) 0.4047(2) 0.50848(14) 0.0299(8) Uani 1 1 d . . . . .
H39 H 0.8718 0.4131 0.5445 0.036 Uiso 1 1 calc R . . . .
C40 C 0.8926(4) 0.3744(2) 0.46720(14) 0.0253(7) Uani 1 1 d . . . . .
H40 H 1.0030 0.3625 0.4751 0.030 Uiso 1 1 calc R . . . .
C41 C 1.0081(6) 0.3770(3) 0.1516(2) 0.0474(11) Uani 1 1 d . . . . .
H41 H 1.0213 0.3357 0.1745 0.057 Uiso 1 1 calc R . . . .
C42 C 0.9794(6) 0.4426(3) 0.1744(2) 0.0501(12) Uani 1 1 d . . . . .
H42 H 0.9765 0.4469 0.2133 0.060 Uiso 1 1 calc R . . . .
C43 C 0.9547(6) 0.5025(3) 0.1403(3) 0.0614(15) Uani 1 1 d . . . . .
H43 H 0.9322 0.5475 0.1557 0.074 Uiso 1 1 calc R . . . .
C44 C 0.9631(6) 0.4960(4) 0.0851(3) 0.0689(18) Uani 1 1 d . . . . .
H44 H 0.9464 0.5369 0.0618 0.083 Uiso 1 1 calc R . . . .
C45 C 0.9954(6) 0.4313(4) 0.0621(2) 0.0630(16) Uani 1 1 d . . . . .
H45 H 1.0025 0.4278 0.0233 0.076 Uiso 1 1 calc R . . . .
C46 C 1.0174(5) 0.3718(3) 0.0955(2) 0.0508(12) Uani 1 1 d . . . . .
H46 H 1.0390 0.3270 0.0798 0.061 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.3869(8) . ?
Ir1 P1 2.3222(8) . ?
Ir1 P2 2.2876(8) . ?
Ir1 C1 1.883(3) . ?
P1 C8 1.834(3) . ?
P1 C9 1.826(3) . ?
P1 C15 1.817(4) . ?
P2 C21 1.827(3) . ?
P2 C29 1.825(3) . ?
P2 C35 1.823(3) . ?
O1 C1 1.353(4) . ?
O1 C2 1.468(4) . ?
O2 C23 1.437(5) . ?
O2 C24 1.420(6) . ?
C1 C3 1.459(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C4 1.507(4) . ?
C3 C4 1.370(5) . ?
C3 C8 1.385(5) . ?
C4 C5 1.390(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(5) . ?
C9 C10 1.391(5) . ?
C9 C14 1.400(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(5) . ?
C15 C20 1.390(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(5) . ?
C21 C28 1.409(5) . ?
C22 C23 1.504(5) . ?
C22 C25 1.393(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.487(6) . ?
C25 C26 1.375(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(5) . ?
C29 C34 1.393(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(5) . ?
C35 C40 1.402(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.381(7) . ?
C41 C46 1.372(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.353(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(8) . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ir1 Cl1 91.27(3) . . ?
P2 Ir1 Cl1 95.87(3) . . ?
P2 Ir1 P1 172.85(3) . . ?
C1 Ir1 Cl1 174.53(10) . . ?
C1 Ir1 P1 83.38(10) . . ?
C1 Ir1 P2 89.49(10) . . ?
C8 P1 Ir1 102.60(11) . . ?
C9 P1 Ir1 121.57(11) . . ?
C9 P1 C8 106.61(15) . . ?
C15 P1 Ir1 118.70(12) . . ?
C15 P1 C8 104.09(15) . . ?
C15 P1 C9 101.59(15) . . ?
C21 P2 Ir1 115.84(11) . . ?
C29 P2 Ir1 112.39(10) . . ?
C29 P2 C21 103.85(15) . . ?
C35 P2 Ir1 116.10(11) . . ?
C35 P2 C21 102.00(15) . . ?
C35 P2 C29 105.23(15) . . ?
C1 O1 C2 111.7(2) . . ?
C24 O2 C23 109.7(3) . . ?
O1 C1 Ir1 131.3(2) . . ?
O1 C1 C3 106.4(3) . . ?
C3 C1 Ir1 122.2(2) . . ?
O1 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
O1 C2 C4 103.8(3) . . ?
H2A C2 H2B 109.0 . . ?
C4 C2 H2A 111.0 . . ?
C4 C2 H2B 111.0 . . ?
C4 C3 C1 111.4(3) . . ?
C4 C3 C8 125.0(3) . . ?
C8 C3 C1 123.5(3) . . ?
C3 C4 C2 106.5(3) . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 C2 134.5(3) . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.1(3) . . ?
C6 C5 H5 121.4 . . ?
C5 C6 H6 118.5 . . ?
C5 C6 C7 123.0(3) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 P1 108.3(2) . . ?
C3 C8 C7 116.5(3) . . ?
C7 C8 P1 135.0(3) . . ?
C10 C9 P1 122.7(3) . . ?
C10 C9 C14 119.2(3) . . ?
C14 C9 P1 118.1(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 P1 120.5(3) . . ?
C20 C15 P1 120.0(3) . . ?
C20 C15 C16 119.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.9(3) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P2 120.4(3) . . ?
C22 C21 C28 117.1(3) . . ?
C28 C21 P2 122.1(3) . . ?
C21 C22 C23 130.9(3) . . ?
C21 C22 C25 121.0(4) . . ?
C25 C22 C23 108.1(3) . . ?
O2 C23 C22 104.8(3) . . ?
O2 C23 H23A 110.8 . . ?
O2 C23 H23B 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
O2 C24 H24A 110.7 . . ?
O2 C24 H24B 110.7 . . ?
O2 C24 C25 105.4(3) . . ?
H24A C24 H24B 108.8 . . ?
C25 C24 H24A 110.7 . . ?
C25 C24 H24B 110.7 . . ?
C22 C25 C24 108.6(4) . . ?
C26 C25 C22 121.5(4) . . ?
C26 C25 C24 129.8(4) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(4) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C21 C28 H28 119.5 . . ?
C27 C28 C21 121.1(4) . . ?
C27 C28 H28 119.5 . . ?
C30 C29 P2 124.4(3) . . ?
C34 C29 P2 117.1(3) . . ?
C34 C29 C30 118.3(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(4) . . ?
C33 C34 H34 119.5 . . ?
C36 C35 P2 120.8(2) . . ?
C36 C35 C40 118.6(3) . . ?
C40 C35 P2 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
C42 C41 H41 120.2 . . ?
C46 C41 H41 120.2 . . ?
C46 C41 C42 119.6(5) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(5) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(6) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 120.3(5) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?

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
Ir1 P1 C8 C3 -0.4(2) . . . . ?
Ir1 P1 C8 C7 -174.8(3) . . . . ?
Ir1 P1 C9 C10 -99.1(3) . . . . ?
Ir1 P1 C9 C14 80.3(3) . . . . ?
Ir1 P1 C15 C16 177.9(2) . . . . ?
Ir1 P1 C15 C20 2.1(3) . . . . ?
Ir1 P2 C21 C22 -69.8(3) . . . . ?
Ir1 P2 C21 C28 103.2(3) . . . . ?
Ir1 P2 C29 C30 127.8(3) . . . . ?
Ir1 P2 C29 C34 -47.4(3) . . . . ?
Ir1 P2 C35 C36 -8.2(3) . . . . ?
Ir1 P2 C35 C40 169.2(2) . . . . ?
Ir1 C1 C3 C4 176.9(2) . . . . ?
Ir1 C1 C3 C8 -0.5(5) . . . . ?
P1 Ir1 C1 O1 176.5(3) . . . . ?
P1 Ir1 C1 C3 0.1(2) . . . . ?
P1 C9 C10 C11 179.0(3) . . . . ?
P1 C9 C14 C13 -178.4(3) . . . . ?
P1 C15 C16 C17 -173.8(3) . . . . ?
P1 C15 C20 C19 174.0(3) . . . . ?
P2 Ir1 C1 O1 -4.0(3) . . . . ?
P2 Ir1 C1 C3 179.6(3) . . . . ?
P2 C21 C22 C23 -7.9(5) . . . . ?
P2 C21 C22 C25 170.0(3) . . . . ?
P2 C21 C28 C27 -171.2(3) . . . . ?
P2 C29 C30 C31 -174.5(3) . . . . ?
P2 C29 C34 C33 176.1(3) . . . . ?
P2 C35 C36 C37 177.4(3) . . . . ?
P2 C35 C40 C39 -177.2(3) . . . . ?
O1 C1 C3 C4 -0.3(4) . . . . ?
O1 C1 C3 C8 -177.7(3) . . . . ?
O1 C2 C4 C3 -4.0(3) . . . . ?
O1 C2 C4 C5 174.8(4) . . . . ?
O2 C24 C25 C22 -13.3(4) . . . . ?
O2 C24 C25 C26 169.3(4) . . . . ?
C1 O1 C2 C4 4.1(4) . . . . ?
C1 C3 C4 C2 2.8(4) . . . . ?
C1 C3 C4 C5 -176.3(3) . . . . ?
C1 C3 C8 P1 0.6(4) . . . . ?
C1 C3 C8 C7 176.1(3) . . . . ?
C2 O1 C1 Ir1 -179.3(2) . . . . ?
C2 O1 C1 C3 -2.5(4) . . . . ?
C2 C4 C5 C6 -178.8(4) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C3 C8 P1 -176.5(3) . . . . ?
C4 C3 C8 C7 -0.9(5) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C5 C6 C7 C8 1.2(5) . . . . ?
C6 C7 C8 P1 173.9(3) . . . . ?
C6 C7 C8 C3 -0.2(5) . . . . ?
C8 P1 C9 C10 17.7(3) . . . . ?
C8 P1 C9 C14 -162.9(3) . . . . ?
C8 P1 C15 C16 64.7(3) . . . . ?
C8 P1 C15 C20 -111.1(3) . . . . ?
C8 C3 C4 C2 -179.9(3) . . . . ?
C8 C3 C4 C5 1.1(5) . . . . ?
C9 P1 C8 C3 -129.2(2) . . . . ?
C9 P1 C8 C7 56.4(4) . . . . ?
C9 P1 C15 C16 -45.9(3) . . . . ?
C9 P1 C15 C20 138.3(3) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C9 C14 C13 1.1(5) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C9 -0.9(5) . . . . ?
C14 C9 C10 C11 -0.4(5) . . . . ?
C15 P1 C8 C3 123.9(2) . . . . ?
C15 P1 C8 C7 -50.5(4) . . . . ?
C15 P1 C9 C10 126.4(3) . . . . ?
C15 P1 C9 C14 -54.2(3) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C15 C20 C19 -1.8(5) . . . . ?
C16 C17 C18 C19 -2.0(6) . . . . ?
C17 C18 C19 C20 2.2(6) . . . . ?
C18 C19 C20 C15 -0.3(6) . . . . ?
C20 C15 C16 C17 2.1(5) . . . . ?
C21 P2 C29 C30 -106.3(3) . . . . ?
C21 P2 C29 C34 78.6(3) . . . . ?
C21 P2 C35 C36 -135.1(3) . . . . ?
C21 P2 C35 C40 42.3(3) . . . . ?
C21 C22 C23 O2 -173.5(4) . . . . ?
C21 C22 C25 C24 -175.4(3) . . . . ?
C21 C22 C25 C26 2.3(5) . . . . ?
C22 C21 C28 C27 2.0(5) . . . . ?
C22 C25 C26 C27 0.3(6) . . . . ?
C23 O2 C24 C25 19.0(5) . . . . ?
C23 C22 C25 C24 2.9(4) . . . . ?
C23 C22 C25 C26 -179.4(4) . . . . ?
C24 O2 C23 C22 -17.1(4) . . . . ?
C24 C25 C26 C27 177.4(4) . . . . ?
C25 C22 C23 O2 8.4(4) . . . . ?
C25 C26 C27 C28 -1.6(6) . . . . ?
C26 C27 C28 C21 0.5(6) . . . . ?
C28 C21 C22 C23 178.8(4) . . . . ?
C28 C21 C22 C25 -3.3(5) . . . . ?
C29 P2 C21 C22 166.5(3) . . . . ?
C29 P2 C21 C28 -20.5(3) . . . . ?
C29 P2 C35 C36 116.7(3) . . . . ?
C29 P2 C35 C40 -65.8(3) . . . . ?
C29 C30 C31 C32 -0.8(6) . . . . ?
C30 C29 C34 C33 0.7(6) . . . . ?
C30 C31 C32 C33 -0.4(6) . . . . ?
C31 C32 C33 C34 1.7(7) . . . . ?
C32 C33 C34 C29 -1.8(7) . . . . ?
C34 C29 C30 C31 0.6(5) . . . . ?
C35 P2 C21 C22 57.3(3) . . . . ?
C35 P2 C21 C28 -129.8(3) . . . . ?
C35 P2 C29 C30 0.5(3) . . . . ?
C35 P2 C29 C34 -174.6(3) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C36 C35 C40 C39 0.3(5) . . . . ?
C36 C37 C38 C39 -0.4(7) . . . . ?
C37 C38 C39 C40 0.6(6) . . . . ?
C38 C39 C40 C35 -0.6(6) . . . . ?
C40 C35 C36 C37 -0.1(5) . . . . ?
C41 C42 C43 C44 -1.6(8) . . . . ?
C42 C41 C46 C45 -1.2(7) . . . . ?
C42 C43 C44 C45 0.1(9) . . . . ?
C43 C44 C45 C46 0.9(8) . . . . ?
C44 C45 C46 C41 -0.4(8) . . . . ?
C46 C41 C42 C43 2.2(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-08-09
_olex2_exptl_crystal_mounting_method 'Mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.948
_oxdiff_exptl_absorpt_empirical_full_min 0.533
####################################################################### 
# 
# 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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 1521960'
_audit_update_record             
;
2016-12-10 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_audit_creation_date             2016-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Ir O2 P2, C32 H12 B F24, C2 H5 O0.5'
_chemical_formula_sum            'C74 H49 B F24 Ir O2.50 P2'
_chemical_formula_weight         1699.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H32IrO2P2,C32H12BF24,C2H5O0.5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2902(2)
_cell_length_b                   16.0229(3)
_cell_length_c                   16.6282(3)
_cell_angle_alpha                88.6800(14)
_cell_angle_beta                 89.2622(14)
_cell_angle_gamma                78.5165(14)
_cell_volume                     3469.02(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39061
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.9500
_cell_measurement_theta_min      3.5150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1682
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -22 -2 0.0315
5 22 2 0.0125
-1 -2 23 0.1185
1 2 -23 0.1185
18 -2 1 0.0384
-18 2 -1 0.0095

_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9919 -21.9790 -2.0000 0.4094 -0.4488 -0.7662
4.9919 21.9790 2.0000 -0.4094 0.4488 0.7662
-0.9942 -1.9995 22.9808 0.5304 -0.5869 0.5912
0.9942 1.9995 -22.9808 -0.5304 0.5869 -0.5912
17.9833 -1.9890 0.9971 0.7498 0.6644 -0.0008
-17.9833 1.9890 -0.9971 -0.7498 -0.6644 0.0008

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83918
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.303
_diffrn_reflns_theta_min         2.984
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  84.00   1.00   22.50    --   17.49  77.00 150.00   92
  2  ω     -8.00  86.00   1.00   22.50    --   17.49  19.00   0.00   94
  3  ω      3.00  83.00   1.00   22.50    --   17.49  57.00-120.00   80
  4  ω     -8.00  84.00   1.00   22.50    --   17.49  77.00   0.00   92
  5  ω      3.00  83.00   1.00   22.50    --   17.49  57.00  90.00   80
  6  ω      3.00  83.00   1.00   22.50    --   17.49  57.00 -30.00   80
  7  ω    -33.00  48.00   1.00   22.50    --  -17.80  57.00 -30.00   81
  8  ω    -48.00  32.00   1.00   22.50    --   17.49 -57.00-150.00   80
  9  ω    -49.00  43.00   1.00   22.50    --   17.49 -77.00 150.00   92
 10  ω    -49.00  43.00   1.00   22.50    --   17.49 -77.00 -60.00   92
 11  ω    -47.00  36.00   1.00   22.50    --   17.49 -64.00  66.00   83
 12  ω    -43.00  41.00   1.00   22.50    --  -17.80  77.00   0.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0372462000
_diffrn_orient_matrix_UB_12      -0.0291034000
_diffrn_orient_matrix_UB_13      0.0221574000
_diffrn_orient_matrix_UB_21      0.0396897000
_diffrn_orient_matrix_UB_22      0.0134657000
_diffrn_orient_matrix_UB_23      -0.0226506000
_diffrn_orient_matrix_UB_31      0.0018916000
_diffrn_orient_matrix_UB_32      0.0318288000
_diffrn_orient_matrix_UB_33      0.0285774000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16856
_reflns_number_total             18625
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.793
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         18625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+6.0940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          
'Hydrides were located in the difference map and refined without restraint.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Others
 Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C73A)=Sof(H73C)=Sof(H73D)=1-FVAR(1)
 Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C73)=Sof(H73A)=Sof(H73B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C22(H22A,H22B), C73(H73A,H73B), C73A(H73C,H73D)
3.b Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C74(H74D,H74E,H74F)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C42(H42), C44(H44), C46(H46), C50(H50), C52(H52),
  C54(H54), C58(H58), C60(H60), C62(H62), C66(H66), C68(H68), C70(H70)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.01099(2) 0.98492(2) 0.24343(2) 0.01088(3) Uani 1 1 d . . . . .
H H -0.082(3) 1.028(3) 0.198(2) 0.053(12) Uiso 1 1 d . . . . .
HA H 0.107(3) 0.938(3) 0.289(2) 0.049(12) Uiso 1 1 d . . . . .
P1 P 0.10462(5) 1.07618(4) 0.18337(4) 0.01278(12) Uani 1 1 d . . . . .
P2 P -0.08848(5) 0.89708(4) 0.30285(4) 0.01210(12) Uani 1 1 d . . . . .
O1 O 0.04285(15) 0.83784(12) 0.12575(11) 0.0180(4) Uani 1 1 d . . . . .
O2 O -0.01379(15) 1.13093(12) 0.36153(11) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.05817(19) 0.91271(15) 0.14846(15) 0.0131(5) Uani 1 1 d . . . . .
C2 C 0.0933(2) 0.81342(18) 0.04716(16) 0.0213(6) Uani 1 1 d . . . . .
H2A H 0.0422 0.8055 0.0066 0.026 Uiso 1 1 calc R . . . .
H2B H 0.1455 0.7602 0.0525 0.026 Uiso 1 1 calc R . . . .
C3 C 0.1420(2) 0.88718(17) 0.02463(15) 0.0182(5) Uani 1 1 d . . . . .
C4 C 0.1989(2) 0.90801(19) -0.04079(17) 0.0241(6) Uani 1 1 d . . . . .
H4 H 0.2156 0.8707 -0.0847 0.029 Uiso 1 1 calc R . . . .
C5 C 0.2305(3) 0.9859(2) -0.03945(17) 0.0276(7) Uani 1 1 d . . . . .
H5 H 0.2687 1.0015 -0.0841 0.033 Uiso 1 1 calc R . . . .
C6 C 0.2087(2) 1.04244(19) 0.02468(16) 0.0237(6) Uani 1 1 d . . . . .
H6 H 0.2325 1.0946 0.0233 0.028 Uiso 1 1 calc R . . . .
C7 C 0.1518(2) 1.02134(17) 0.09019(15) 0.0160(5) Uani 1 1 d . . . . .
C8 C 0.1200(2) 0.94411(16) 0.08684(15) 0.0152(5) Uani 1 1 d . . . . .
C9 C 0.2166(2) 1.09241(17) 0.23792(15) 0.0164(5) Uani 1 1 d . . . . .
C10 C 0.2995(2) 1.0246(2) 0.24799(18) 0.0278(6) Uani 1 1 d . . . . .
H10 H 0.3007 0.9727 0.2212 0.033 Uiso 1 1 calc R . . . .
C11 C 0.3802(2) 1.0331(3) 0.29719(19) 0.0369(8) Uani 1 1 d . . . . .
H11 H 0.4361 0.9864 0.3049 0.044 Uiso 1 1 calc R . . . .
C12 C 0.3799(3) 1.1093(3) 0.3353(2) 0.0375(9) Uani 1 1 d . . . . .
H12 H 0.4363 1.1157 0.3675 0.045 Uiso 1 1 calc R . . . .
C13 C 0.2973(3) 1.1756(2) 0.3261(2) 0.0401(9) Uani 1 1 d . . . . .
H13 H 0.2962 1.2274 0.3531 0.048 Uiso 1 1 calc R . . . .
C14 C 0.2155(3) 1.1678(2) 0.27772(19) 0.0295(7) Uani 1 1 d . . . . .
H14 H 0.1588 1.2140 0.2719 0.035 Uiso 1 1 calc R . . . .
C15 C 0.0402(2) 1.18287(16) 0.15250(15) 0.0166(5) Uani 1 1 d . . . . .
C16 C -0.0629(2) 1.21116(17) 0.17125(15) 0.0185(5) Uani 1 1 d . . . . .
H16 H -0.0995 1.1747 0.2001 0.022 Uiso 1 1 calc R . . . .
C17 C -0.1130(2) 1.29286(18) 0.14792(17) 0.0239(6) Uani 1 1 d . . . . .
H17 H -0.1834 1.3122 0.1612 0.029 Uiso 1 1 calc R . . . .
C18 C -0.0597(3) 1.34579(18) 0.10532(17) 0.0257(6) Uani 1 1 d . . . . .
H18 H -0.0938 1.4014 0.0892 0.031 Uiso 1 1 calc R . . . .
C19 C 0.0426(3) 1.31823(18) 0.08626(17) 0.0270(7) Uani 1 1 d . . . . .
H19 H 0.0784 1.3547 0.0566 0.032 Uiso 1 1 calc R . . . .
C20 C 0.0936(2) 1.23748(18) 0.11021(17) 0.0217(6) Uani 1 1 d . . . . .
H20 H 0.1645 1.2192 0.0980 0.026 Uiso 1 1 calc R . . . .
C21 C -0.03399(19) 1.05753(16) 0.33815(15) 0.0138(5) Uani 1 1 d . . . . .
C22 C -0.0643(2) 1.15741(18) 0.43963(15) 0.0196(5) Uani 1 1 d . . . . .
H22A H -0.1133 1.2125 0.4339 0.024 Uiso 1 1 calc R . . . .
H22B H -0.0130 1.1626 0.4809 0.024 Uiso 1 1 calc R . . . .
C23 C -0.1192(2) 1.08670(17) 0.46092(15) 0.0173(5) Uani 1 1 d . . . . .
C24 C -0.1792(2) 1.06831(19) 0.52543(16) 0.0235(6) Uani 1 1 d . . . . .
H24 H -0.1944 1.1056 0.5694 0.028 Uiso 1 1 calc R . . . .
C25 C -0.2161(2) 0.9929(2) 0.52296(17) 0.0276(7) Uani 1 1 d . . . . .
H25 H -0.2562 0.9790 0.5671 0.033 Uiso 1 1 calc R . . . .
C26 C -0.1970(2) 0.93621(19) 0.45855(16) 0.0229(6) Uani 1 1 d . . . . .
H26 H -0.2248 0.8859 0.4592 0.027 Uiso 1 1 calc R . . . .
C27 C -0.1369(2) 0.95482(16) 0.39384(14) 0.0144(5) Uani 1 1 d . . . . .
C28 C -0.09989(19) 1.03000(16) 0.39861(14) 0.0136(5) Uani 1 1 d . . . . .
C29 C -0.0313(2) 0.79099(16) 0.33926(15) 0.0158(5) Uani 1 1 d . . . . .
C30 C 0.0749(2) 0.76596(17) 0.34351(16) 0.0186(5) Uani 1 1 d . . . . .
H30 H 0.1176 0.8035 0.3249 0.022 Uiso 1 1 calc R . . . .
C31 C 0.1184(2) 0.68613(19) 0.37501(17) 0.0240(6) Uani 1 1 d . . . . .
H31 H 0.1910 0.6693 0.3783 0.029 Uiso 1 1 calc R . . . .
C32 C 0.0565(3) 0.63079(18) 0.40173(17) 0.0265(6) Uani 1 1 d . . . . .
H32 H 0.0867 0.5763 0.4233 0.032 Uiso 1 1 calc R . . . .
C33 C -0.0485(3) 0.6546(2) 0.39713(19) 0.0303(7) Uani 1 1 d . . . . .
H33 H -0.0907 0.6164 0.4152 0.036 Uiso 1 1 calc R . . . .
C34 C -0.0932(2) 0.73458(18) 0.36607(18) 0.0238(6) Uani 1 1 d . . . . .
H34 H -0.1659 0.7509 0.3630 0.029 Uiso 1 1 calc R . . . .
C35 C -0.1985(2) 0.87919(16) 0.24683(15) 0.0145(5) Uani 1 1 d . . . . .
C36 C -0.1829(2) 0.81506(18) 0.18966(17) 0.0210(6) Uani 1 1 d . . . . .
H36 H -0.1171 0.7794 0.1840 0.025 Uiso 1 1 calc R . . . .
C37 C -0.2629(2) 0.8031(2) 0.14110(18) 0.0269(6) Uani 1 1 d . . . . .
H37 H -0.2517 0.7591 0.1028 0.032 Uiso 1 1 calc R . . . .
C38 C -0.3586(2) 0.8552(2) 0.14831(18) 0.0294(7) Uani 1 1 d . . . . .
H38 H -0.4130 0.8475 0.1146 0.035 Uiso 1 1 calc R . . . .
C39 C -0.3750(2) 0.9188(2) 0.20494(18) 0.0297(7) Uani 1 1 d . . . . .
H39 H -0.4409 0.9544 0.2100 0.036 Uiso 1 1 calc R . . . .
C40 C -0.2955(2) 0.93095(19) 0.25454(17) 0.0222(6) Uani 1 1 d . . . . .
H40 H -0.3075 0.9744 0.2935 0.027 Uiso 1 1 calc R . . . .
F1 F 0.40591(19) 0.81501(13) 0.1991(2) 0.0821(11) Uani 1 1 d . . . . .
F2 F 0.32171(17) 0.78260(13) 0.30155(14) 0.0451(5) Uani 1 1 d . . . . .
F3 F 0.26917(18) 0.76496(14) 0.18500(14) 0.0504(6) Uani 1 1 d . . . . .
F4 F 0.70068(15) 0.59636(13) 0.11335(12) 0.0396(5) Uani 1 1 d . . . . .
F5 F 0.74382(15) 0.57708(18) 0.23604(14) 0.0547(6) Uani 1 1 d . . . . .
F6 F 0.72183(16) 0.47181(13) 0.16669(17) 0.0544(7) Uani 1 1 d . . . . .
F7 F 0.73237(15) 0.23206(13) 0.31684(14) 0.0416(5) Uani 1 1 d . . . . .
F8 F 0.64832(15) 0.13656(13) 0.35577(12) 0.0399(5) Uani 1 1 d . . . . .
F9 F 0.73062(14) 0.12444(12) 0.24351(12) 0.0334(4) Uani 1 1 d . . . . .
F10 F 0.3388(2) 0.26188(19) 0.03662(14) 0.0697(8) Uani 1 1 d . . . . .
F11 F 0.4925(2) 0.2008(3) 0.01244(15) 0.0924(12) Uani 1 1 d . . . . .
F12 F 0.3930(3) 0.1377(2) 0.07819(18) 0.0875(11) Uani 1 1 d . . . . .
F13 F 0.3590(2) 0.21548(14) 0.52900(13) 0.0568(7) Uani 1 1 d . . . . .
F14 F 0.50021(18) 0.24005(16) 0.57119(19) 0.0714(9) Uani 1 1 d . . . . .
F15 F 0.3632(2) 0.27807(13) 0.63882(12) 0.0499(6) Uani 1 1 d . . . . .
F16 F 0.37395(14) 0.64757(11) 0.53673(11) 0.0279(4) Uani 1 1 d . . . . .
F17 F 0.31903(15) 0.58436(11) 0.63941(10) 0.0293(4) Uani 1 1 d . . . . .
F18 F 0.21833(13) 0.63066(11) 0.54131(10) 0.0268(4) Uani 1 1 d . . . . .
F19 F 0.1029(4) 0.5401(3) 0.05115(18) 0.151(2) Uani 1 1 d . . . . .
F20 F 0.0624(4) 0.64361(19) 0.1214(2) 0.1286(19) Uani 1 1 d . . . . .
F21 F -0.0377(3) 0.5635(2) 0.0998(2) 0.1127(16) Uani 1 1 d . . . . .
F22 F 0.0527(2) 0.31807(15) 0.39409(19) 0.0761(9) Uani 1 1 d . . . . .
F23 F -0.0732(2) 0.3726(3) 0.32405(15) 0.1082(15) Uani 1 1 d . . . . .
F24 F -0.0248(2) 0.44084(14) 0.42037(13) 0.0533(6) Uani 1 1 d . . . . .
C41 C 0.4236(2) 0.51657(17) 0.25619(15) 0.0154(5) Uani 1 1 d . . . . .
C42 C 0.3710(2) 0.60164(17) 0.25395(15) 0.0169(5) Uani 1 1 d . . . . .
H42 H 0.3010 0.6142 0.2705 0.020 Uiso 1 1 calc R . . . .
C43 C 0.4174(2) 0.66872(17) 0.22835(17) 0.0192(5) Uani 1 1 d . . . . .
C44 C 0.5191(2) 0.65345(18) 0.20377(17) 0.0211(6) Uani 1 1 d . . . . .
H44 H 0.5511 0.6989 0.1867 0.025 Uiso 1 1 calc R . . . .
C45 C 0.5731(2) 0.57001(17) 0.20476(16) 0.0186(5) Uani 1 1 d . . . . .
C46 C 0.5262(2) 0.50324(17) 0.23006(15) 0.0161(5) Uani 1 1 d . . . . .
H46 H 0.5653 0.4467 0.2296 0.019 Uiso 1 1 calc R . . . .
C47 C 0.3552(2) 0.75719(19) 0.2279(2) 0.0306(7) Uani 1 1 d . . . . .
C48 C 0.6838(2) 0.55314(19) 0.18005(19) 0.0255(6) Uani 1 1 d . . . . .
C49 C 0.4313(2) 0.34898(16) 0.25164(15) 0.0150(5) Uani 1 1 d . . . . .
C50 C 0.5225(2) 0.30249(17) 0.28394(15) 0.0164(5) Uani 1 1 d . . . . .
H50 H 0.5479 0.3220 0.3317 0.020 Uiso 1 1 calc R . . . .
C51 C 0.5779(2) 0.22891(17) 0.24934(16) 0.0189(5) Uani 1 1 d . . . . .
C52 C 0.5449(2) 0.19823(19) 0.17941(17) 0.0233(6) Uani 1 1 d . . . . .
H52 H 0.5820 0.1477 0.1559 0.028 Uiso 1 1 calc R . . . .
C53 C 0.4554(2) 0.2441(2) 0.14471(17) 0.0237(6) Uani 1 1 d . . . . .
C54 C 0.3993(2) 0.31719(18) 0.18000(16) 0.0198(5) Uani 1 1 d . . . . .
H54 H 0.3379 0.3463 0.1551 0.024 Uiso 1 1 calc R . . . .
C55 C 0.6716(2) 0.18111(19) 0.29084(18) 0.0251(6) Uani 1 1 d . . . . .
C56 C 0.4211(3) 0.2121(3) 0.0685(2) 0.0364(8) Uani 1 1 d . . . . .
C57 C 0.37747(19) 0.43421(16) 0.39042(15) 0.0144(5) Uani 1 1 d . . . . .
C58 C 0.3900(2) 0.35843(17) 0.43631(15) 0.0165(5) Uani 1 1 d . . . . .
H58 H 0.4042 0.3057 0.4093 0.020 Uiso 1 1 calc R . . . .
C59 C 0.3826(2) 0.35727(17) 0.52005(15) 0.0169(5) Uani 1 1 d . . . . .
C60 C 0.3594(2) 0.43218(17) 0.56204(16) 0.0181(5) Uani 1 1 d . . . . .
H60 H 0.3530 0.4317 0.6190 0.022 Uiso 1 1 calc R . . . .
C61 C 0.3458(2) 0.50854(17) 0.51784(15) 0.0161(5) Uani 1 1 d . . . . .
C62 C 0.35650(19) 0.50903(17) 0.43464(15) 0.0159(5) Uani 1 1 d . . . . .
H62 H 0.3493 0.5622 0.4067 0.019 Uiso 1 1 calc R . . . .
C63 C 0.4022(2) 0.27304(19) 0.56450(17) 0.0242(6) Uani 1 1 d . . . . .
C64 C 0.3150(2) 0.59181(18) 0.55900(16) 0.0190(5) Uani 1 1 d . . . . .
C65 C 0.2477(2) 0.45277(16) 0.26994(15) 0.0153(5) Uani 1 1 d . . . . .
C66 C 0.2038(2) 0.49953(17) 0.20242(16) 0.0188(5) Uani 1 1 d . . . . .
H66 H 0.2469 0.5229 0.1658 0.023 Uiso 1 1 calc R . . . .
C67 C 0.0988(2) 0.51269(18) 0.18752(17) 0.0224(6) Uani 1 1 d . . . . .
C68 C 0.0330(2) 0.47832(19) 0.23714(18) 0.0243(6) Uani 1 1 d . . . . .
H68 H -0.0386 0.4878 0.2268 0.029 Uiso 1 1 calc R . . . .
C69 C 0.0754(2) 0.42940(19) 0.30269(17) 0.0217(6) Uani 1 1 d . . . . .
C70 C 0.1792(2) 0.41794(17) 0.31896(15) 0.0179(5) Uani 1 1 d . . . . .
H70 H 0.2050 0.3851 0.3652 0.021 Uiso 1 1 calc R . . . .
C71 C 0.0570(3) 0.5666(2) 0.1163(2) 0.0375(8) Uani 1 1 d . . . . .
C72 C 0.0061(2) 0.3920(2) 0.35883(19) 0.0311(7) Uani 1 1 d . . . . .
B1 B 0.3708(2) 0.43780(18) 0.29112(17) 0.0141(5) Uani 1 1 d . . . . .
O3 O 0.5000 0.5000 0.0000 0.114(2) Uani 1 2 d S T P . .
C74 C 0.6412(6) 0.3690(5) -0.0019(5) 0.120(3) Uani 1 1 d . . . . .
H74A H 0.6465 0.3099 0.0170 0.180 Uiso 0.509(12) 1 calc R . . A 1
H74B H 0.6536 0.3702 -0.0601 0.180 Uiso 0.509(12) 1 calc R . . A 1
H74C H 0.6923 0.3944 0.0255 0.180 Uiso 0.509(12) 1 calc R . . A 1
H74D H 0.7104 0.3568 -0.0253 0.180 Uiso 0.491(12) 1 calc R . . A 2
H74E H 0.6453 0.3599 0.0565 0.180 Uiso 0.491(12) 1 calc R . . A 2
H74F H 0.6002 0.3309 -0.0247 0.180 Uiso 0.491(12) 1 calc R . . A 2
C73 C 0.5416(8) 0.4160(7) 0.0154(5) 0.056(3) Uani 0.509(12) 1 d . . . A 1
H73A H 0.4944 0.3842 -0.0104 0.067 Uiso 0.509(12) 1 calc R . . A 1
H73B H 0.5325 0.4081 0.0740 0.067 Uiso 0.509(12) 1 calc R . . A 1
C73A C 0.5947(8) 0.4538(7) -0.0193(5) 0.057(3) Uani 0.491(12) 1 d . . . A 2
H73C H 0.6433 0.4875 0.0014 0.068 Uiso 0.491(12) 1 calc R . . A 2
H73D H 0.5988 0.4590 -0.0786 0.068 Uiso 0.491(12) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 H 1.49(4) . ?
Ir1 HA 1.55(4) . ?
Ir1 P1 2.3042(6) . ?
Ir1 P2 2.3125(6) . ?
Ir1 C1 1.999(2) . ?
Ir1 C21 1.994(3) . ?
P1 C7 1.840(3) . ?
P1 C9 1.818(3) . ?
P1 C15 1.819(3) . ?
P2 C27 1.834(3) . ?
P2 C29 1.812(3) . ?
P2 C35 1.817(3) . ?
O1 C1 1.320(3) . ?
O1 C2 1.485(3) . ?
O2 C21 1.325(3) . ?
O2 C22 1.486(3) . ?
C1 C8 1.448(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.495(4) . ?
C3 C4 1.389(4) . ?
C3 C8 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(4) . ?
C7 C8 1.388(3) . ?
C9 C10 1.393(4) . ?
C9 C14 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(4) . ?
C15 C20 1.404(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C28 1.443(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.498(4) . ?
C23 C24 1.389(4) . ?
C23 C28 1.381(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(3) . ?
C27 C28 1.393(3) . ?
C29 C30 1.390(4) . ?
C29 C34 1.401(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(4) . ?
C35 C40 1.394(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(4) . ?
C40 H40 0.9500 . ?
F1 C47 1.328(3) . ?
F2 C47 1.342(4) . ?
F3 C47 1.338(4) . ?
F4 C48 1.334(3) . ?
F5 C48 1.344(4) . ?
F6 C48 1.323(4) . ?
F7 C55 1.340(4) . ?
F8 C55 1.347(4) . ?
F9 C55 1.339(3) . ?
F10 C56 1.326(4) . ?
F11 C56 1.311(4) . ?
F12 C56 1.324(5) . ?
F13 C63 1.331(3) . ?
F14 C63 1.310(4) . ?
F15 C63 1.332(3) . ?
F16 C64 1.344(3) . ?
F17 C64 1.341(3) . ?
F18 C64 1.344(3) . ?
F19 C71 1.275(5) . ?
F20 C71 1.256(4) . ?
F21 C71 1.302(4) . ?
F22 C72 1.348(4) . ?
F23 C72 1.303(4) . ?
F24 C72 1.313(4) . ?
C41 C42 1.402(4) . ?
C41 C46 1.404(4) . ?
C41 B1 1.652(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(4) . ?
C43 C44 1.383(4) . ?
C43 C47 1.492(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(4) . ?
C45 C46 1.395(4) . ?
C45 C48 1.497(4) . ?
C46 H46 0.9500 . ?
C49 C50 1.397(4) . ?
C49 C54 1.409(4) . ?
C49 B1 1.636(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(4) . ?
C51 C52 1.382(4) . ?
C51 C55 1.494(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(4) . ?
C53 C54 1.395(4) . ?
C53 C56 1.488(4) . ?
C54 H54 0.9500 . ?
C57 C58 1.402(3) . ?
C57 C62 1.399(4) . ?
C57 B1 1.654(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.395(4) . ?
C59 C60 1.382(4) . ?
C59 C63 1.501(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(4) . ?
C61 C62 1.389(4) . ?
C61 C64 1.495(4) . ?
C62 H62 0.9500 . ?
C65 C66 1.402(4) . ?
C65 C70 1.403(3) . ?
C65 B1 1.647(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(4) . ?
C67 C68 1.379(4) . ?
C67 C71 1.495(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(4) . ?
C69 C70 1.384(4) . ?
C69 C72 1.500(4) . ?
C70 H70 0.9500 . ?
O3 C73 1.369(11) 2_665 ?
O3 C73 1.369(11) . ?
O3 C73A 1.365(11) 2_665 ?
O3 C73A 1.365(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 H74D 0.9800 . ?
C74 H74E 0.9800 . ?
C74 H74F 0.9800 . ?
C74 C73 1.416(12) . ?
C74 C73A 1.402(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73A H73C 0.9900 . ?
C73A H73D 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
H Ir1 HA 178(2) . . ?
P1 Ir1 H 90.0(15) . . ?
P1 Ir1 HA 90.6(15) . . ?
P1 Ir1 P2 177.87(2) . . ?
P2 Ir1 H 88.1(16) . . ?
P2 Ir1 HA 91.4(15) . . ?
C1 Ir1 H 89.9(16) . . ?
C1 Ir1 HA 88.8(15) . . ?
C1 Ir1 P1 83.75(7) . . ?
C1 Ir1 P2 97.11(7) . . ?
C21 Ir1 H 90.6(16) . . ?
C21 Ir1 HA 90.7(15) . . ?
C21 Ir1 P1 95.53(7) . . ?
C21 Ir1 P2 83.63(7) . . ?
C21 Ir1 C1 179.11(10) . . ?
C7 P1 Ir1 102.85(8) . . ?
C9 P1 Ir1 116.11(8) . . ?
C9 P1 C7 107.03(12) . . ?
C9 P1 C15 104.37(12) . . ?
C15 P1 Ir1 119.55(9) . . ?
C15 P1 C7 105.93(12) . . ?
C27 P2 Ir1 102.52(8) . . ?
C29 P2 Ir1 121.04(9) . . ?
C29 P2 C27 104.38(12) . . ?
C29 P2 C35 102.72(12) . . ?
C35 P2 Ir1 117.22(8) . . ?
C35 P2 C27 107.75(12) . . ?
C1 O1 C2 111.60(19) . . ?
C21 O2 C22 111.73(19) . . ?
O1 C1 Ir1 133.26(18) . . ?
O1 C1 C8 107.6(2) . . ?
C8 C1 Ir1 119.12(18) . . ?
O1 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
O1 C2 C3 103.6(2) . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C4 C3 C2 135.0(3) . . ?
C8 C3 C2 106.3(2) . . ?
C8 C3 C4 118.8(2) . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.3(3) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(3) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 P1 133.5(2) . . ?
C8 C7 P1 110.20(18) . . ?
C8 C7 C6 116.3(2) . . ?
C3 C8 C1 110.9(2) . . ?
C3 C8 C7 125.0(2) . . ?
C7 C8 C1 124.0(2) . . ?
C10 C9 P1 119.3(2) . . ?
C14 C9 P1 120.8(2) . . ?
C14 C9 C10 119.5(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P1 119.85(19) . . ?
C16 C15 C20 119.4(2) . . ?
C20 C15 P1 120.8(2) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
O2 C21 Ir1 132.88(18) . . ?
O2 C21 C28 107.3(2) . . ?
C28 C21 Ir1 119.77(18) . . ?
O2 C22 H22A 111.1 . . ?
O2 C22 H22B 111.1 . . ?
O2 C22 C23 103.3(2) . . ?
H22A C22 H22B 109.1 . . ?
C23 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C24 C23 C22 135.1(3) . . ?
C28 C23 C22 106.3(2) . . ?
C28 C23 C24 118.6(2) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.3(3) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 H25 118.3 . . ?
C24 C25 C26 123.5(3) . . ?
C26 C25 H25 118.3 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 P2 133.1(2) . . ?
C28 C27 P2 110.78(18) . . ?
C28 C27 C26 116.0(2) . . ?
C23 C28 C21 111.3(2) . . ?
C23 C28 C27 125.4(2) . . ?
C27 C28 C21 123.3(2) . . ?
C30 C29 P2 120.08(19) . . ?
C30 C29 C34 119.4(2) . . ?
C34 C29 P2 120.5(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C36 C35 P2 118.4(2) . . ?
C40 C35 P2 122.4(2) . . ?
C40 C35 C36 119.1(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 119.8(3) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C46 115.2(2) . . ?
C42 C41 B1 122.7(2) . . ?
C46 C41 B1 122.0(2) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.7(2) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C47 118.8(3) . . ?
C44 C43 C42 120.7(3) . . ?
C44 C43 C47 120.6(2) . . ?
C43 C44 H44 120.9 . . ?
C43 C44 C45 118.2(2) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 C46 120.9(2) . . ?
C44 C45 C48 118.5(2) . . ?
C46 C45 C48 120.5(2) . . ?
C41 C46 H46 118.8 . . ?
C45 C46 C41 122.4(2) . . ?
C45 C46 H46 118.8 . . ?
F1 C47 F2 106.4(3) . . ?
F1 C47 F3 107.1(3) . . ?
F1 C47 C43 113.4(3) . . ?
F2 C47 C43 112.6(3) . . ?
F3 C47 F2 104.0(3) . . ?
F3 C47 C43 112.6(3) . . ?
F4 C48 F5 105.0(2) . . ?
F4 C48 C45 112.6(2) . . ?
F5 C48 C45 112.2(3) . . ?
F6 C48 F4 106.8(3) . . ?
F6 C48 F5 106.3(3) . . ?
F6 C48 C45 113.3(2) . . ?
C50 C49 C54 115.3(2) . . ?
C50 C49 B1 121.9(2) . . ?
C54 C49 B1 122.6(2) . . ?
C49 C50 H50 118.5 . . ?
C51 C50 C49 123.0(2) . . ?
C51 C50 H50 118.5 . . ?
C50 C51 C55 118.9(2) . . ?
C52 C51 C50 120.9(3) . . ?
C52 C51 C55 120.1(3) . . ?
C51 C52 H52 121.2 . . ?
C51 C52 C53 117.6(3) . . ?
C53 C52 H52 121.2 . . ?
C52 C53 C54 121.5(3) . . ?
C52 C53 C56 117.6(3) . . ?
C54 C53 C56 120.9(3) . . ?
C49 C54 H54 119.2 . . ?
C53 C54 C49 121.7(3) . . ?
C53 C54 H54 119.2 . . ?
F7 C55 F8 106.4(3) . . ?
F7 C55 C51 112.9(2) . . ?
F8 C55 C51 112.2(2) . . ?
F9 C55 F7 106.0(2) . . ?
F9 C55 F8 105.9(2) . . ?
F9 C55 C51 112.9(3) . . ?
F10 C56 C53 114.1(3) . . ?
F11 C56 F10 106.9(3) . . ?
F11 C56 F12 105.6(3) . . ?
F11 C56 C53 113.1(3) . . ?
F12 C56 F10 103.5(3) . . ?
F12 C56 C53 112.7(3) . . ?
C58 C57 B1 123.5(2) . . ?
C62 C57 C58 115.2(2) . . ?
C62 C57 B1 120.8(2) . . ?
C57 C58 H58 118.7 . . ?
C59 C58 C57 122.7(2) . . ?
C59 C58 H58 118.7 . . ?
C58 C59 C63 119.0(2) . . ?
C60 C59 C58 120.9(2) . . ?
C60 C59 C63 120.1(2) . . ?
C59 C60 H60 121.2 . . ?
C59 C60 C61 117.6(2) . . ?
C61 C60 H60 121.2 . . ?
C60 C61 C64 120.4(2) . . ?
C62 C61 C60 121.0(2) . . ?
C62 C61 C64 118.5(2) . . ?
C57 C62 H62 118.7 . . ?
C61 C62 C57 122.6(2) . . ?
C61 C62 H62 118.7 . . ?
F13 C63 F15 104.8(2) . . ?
F13 C63 C59 112.4(2) . . ?
F14 C63 F13 107.0(3) . . ?
F14 C63 F15 106.6(3) . . ?
F14 C63 C59 112.7(2) . . ?
F15 C63 C59 112.8(3) . . ?
F16 C64 F18 105.5(2) . . ?
F16 C64 C61 112.4(2) . . ?
F17 C64 F16 107.0(2) . . ?
F17 C64 F18 106.2(2) . . ?
F17 C64 C61 113.2(2) . . ?
F18 C64 C61 112.1(2) . . ?
C66 C65 C70 115.2(2) . . ?
C66 C65 B1 123.4(2) . . ?
C70 C65 B1 121.4(2) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 C65 121.8(2) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 C71 118.7(3) . . ?
C68 C67 C66 121.8(3) . . ?
C68 C67 C71 119.5(3) . . ?
C67 C68 H68 121.3 . . ?
C67 C68 C69 117.4(3) . . ?
C69 C68 H68 121.3 . . ?
C68 C69 C72 119.0(3) . . ?
C70 C69 C68 121.1(3) . . ?
C70 C69 C72 119.8(3) . . ?
C65 C70 H70 118.6 . . ?
C69 C70 C65 122.7(3) . . ?
C69 C70 H70 118.6 . . ?
F19 C71 F21 101.5(4) . . ?
F19 C71 C67 112.1(3) . . ?
F20 C71 F19 106.6(4) . . ?
F20 C71 F21 107.6(4) . . ?
F20 C71 C67 114.1(3) . . ?
F21 C71 C67 114.0(3) . . ?
F22 C72 C69 113.2(3) . . ?
F23 C72 F22 103.6(3) . . ?
F23 C72 F24 109.5(3) . . ?
F23 C72 C69 114.0(3) . . ?
F24 C72 F22 103.0(3) . . ?
F24 C72 C69 112.6(3) . . ?
C41 B1 C57 109.1(2) . . ?
C49 B1 C41 108.6(2) . . ?
C49 B1 C57 111.7(2) . . ?
C49 B1 C65 109.6(2) . . ?
C65 B1 C41 112.0(2) . . ?
C65 B1 C57 105.8(2) . . ?
C73 O3 C73 180.0 . 2_665 ?
C73A O3 C73A 180.0(5) 2_665 . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H74D C74 H74E 109.5 . . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
C73A C74 H74D 109.5 . . ?
C73A C74 H74E 109.5 . . ?
C73A C74 H74F 109.5 . . ?
O3 C73 C74 129.8(8) . . ?
O3 C73 H73A 104.8 . . ?
O3 C73 H73B 104.8 . . ?
C74 C73 H73A 104.8 . . ?
C74 C73 H73B 104.8 . . ?
H73A C73 H73B 105.8 . . ?
O3 C73A C74 131.4(9) . . ?
O3 C73A H73C 104.4 . . ?
O3 C73A H73D 104.4 . . ?
C74 C73A H73C 104.4 . . ?
C74 C73A H73D 104.4 . . ?
H73C C73A H73D 105.6 . . ?

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
Ir1 P1 C7 C6 176.6(3) . . . . ?
Ir1 P1 C7 C8 -1.8(2) . . . . ?
Ir1 P1 C9 C10 66.4(2) . . . . ?
Ir1 P1 C9 C14 -105.7(2) . . . . ?
Ir1 P1 C15 C16 5.4(2) . . . . ?
Ir1 P1 C15 C20 -175.01(18) . . . . ?
Ir1 P2 C27 C26 -176.4(3) . . . . ?
Ir1 P2 C27 C28 -0.26(19) . . . . ?
Ir1 P2 C29 C30 10.2(3) . . . . ?
Ir1 P2 C29 C34 -172.13(19) . . . . ?
Ir1 P2 C35 C36 84.8(2) . . . . ?
Ir1 P2 C35 C40 -90.3(2) . . . . ?
Ir1 C1 C8 C3 -177.74(19) . . . . ?
Ir1 C1 C8 C7 1.9(4) . . . . ?
Ir1 C21 C28 C23 177.49(18) . . . . ?
Ir1 C21 C28 C27 -1.6(3) . . . . ?
P1 C7 C8 C1 0.2(3) . . . . ?
P1 C7 C8 C3 179.8(2) . . . . ?
P1 C9 C10 C11 -172.6(2) . . . . ?
P1 C9 C14 C13 173.1(3) . . . . ?
P1 C15 C16 C17 179.9(2) . . . . ?
P1 C15 C20 C19 179.1(2) . . . . ?
P2 C27 C28 C21 1.1(3) . . . . ?
P2 C27 C28 C23 -177.8(2) . . . . ?
P2 C29 C30 C31 176.9(2) . . . . ?
P2 C29 C34 C33 -177.2(2) . . . . ?
P2 C35 C36 C37 -175.1(2) . . . . ?
P2 C35 C40 C39 174.4(2) . . . . ?
O1 C1 C8 C3 0.6(3) . . . . ?
O1 C1 C8 C7 -179.8(2) . . . . ?
O1 C2 C3 C4 -178.5(3) . . . . ?
O1 C2 C3 C8 0.8(3) . . . . ?
O2 C21 C28 C23 -1.0(3) . . . . ?
O2 C21 C28 C27 179.9(2) . . . . ?
O2 C22 C23 C24 178.3(3) . . . . ?
O2 C22 C23 C28 -1.0(3) . . . . ?
C1 O1 C2 C3 -0.5(3) . . . . ?
C2 O1 C1 Ir1 178.0(2) . . . . ?
C2 O1 C1 C8 0.0(3) . . . . ?
C2 C3 C4 C5 179.3(3) . . . . ?
C2 C3 C8 C1 -0.9(3) . . . . ?
C2 C3 C8 C7 179.5(3) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C4 C3 C8 C1 178.5(3) . . . . ?
C4 C3 C8 C7 -1.1(4) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C5 C6 C7 P1 -178.5(2) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C1 -178.5(3) . . . . ?
C6 C7 C8 C3 1.1(4) . . . . ?
C7 P1 C9 C10 -47.7(2) . . . . ?
C7 P1 C9 C14 140.2(2) . . . . ?
C7 P1 C15 C16 120.7(2) . . . . ?
C7 P1 C15 C20 -59.7(2) . . . . ?
C8 C3 C4 C5 0.1(4) . . . . ?
C9 P1 C7 C6 -60.6(3) . . . . ?
C9 P1 C7 C8 121.0(2) . . . . ?
C9 P1 C15 C16 -126.5(2) . . . . ?
C9 P1 C15 C20 53.1(2) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C9 C14 C13 1.0(5) . . . . ?
C10 C11 C12 C13 2.1(5) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C12 C13 C14 C9 -0.1(5) . . . . ?
C14 C9 C10 C11 -0.3(4) . . . . ?
C15 P1 C7 C6 50.4(3) . . . . ?
C15 P1 C7 C8 -128.0(2) . . . . ?
C15 P1 C9 C10 -159.7(2) . . . . ?
C15 P1 C9 C14 28.1(3) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C15 C20 C19 -1.3(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C18 C19 C20 C15 1.4(4) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
C21 O2 C22 C23 0.4(3) . . . . ?
C22 O2 C21 Ir1 -177.9(2) . . . . ?
C22 O2 C21 C28 0.3(3) . . . . ?
C22 C23 C24 C25 -179.1(3) . . . . ?
C22 C23 C28 C21 1.2(3) . . . . ?
C22 C23 C28 C27 -179.7(2) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C24 C23 C28 C21 -178.2(2) . . . . ?
C24 C23 C28 C27 0.9(4) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C25 C26 C27 P2 176.0(2) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C21 178.0(2) . . . . ?
C26 C27 C28 C23 -0.9(4) . . . . ?
C27 P2 C29 C30 -104.4(2) . . . . ?
C27 P2 C29 C34 73.3(2) . . . . ?
C27 P2 C35 C36 -160.4(2) . . . . ?
C27 P2 C35 C40 24.5(2) . . . . ?
C28 C23 C24 C25 0.1(4) . . . . ?
C29 P2 C27 C26 -49.4(3) . . . . ?
C29 P2 C27 C28 126.76(19) . . . . ?
C29 P2 C35 C36 -50.5(2) . . . . ?
C29 P2 C35 C40 134.4(2) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C29 C34 C33 0.5(4) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C29 0.1(5) . . . . ?
C34 C29 C30 C31 -0.8(4) . . . . ?
C35 P2 C27 C26 59.3(3) . . . . ?
C35 P2 C27 C28 -124.53(19) . . . . ?
C35 P2 C29 C30 143.3(2) . . . . ?
C35 P2 C29 C34 -39.0(3) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C36 C35 C40 C39 -0.7(4) . . . . ?
C36 C37 C38 C39 -0.8(4) . . . . ?
C37 C38 C39 C40 0.3(5) . . . . ?
C38 C39 C40 C35 0.5(4) . . . . ?
C40 C35 C36 C37 0.1(4) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C41 C42 C43 C47 179.9(3) . . . . ?
C42 C41 C46 C45 0.9(4) . . . . ?
C42 C41 B1 C49 156.7(2) . . . . ?
C42 C41 B1 C57 -81.4(3) . . . . ?
C42 C41 B1 C65 35.5(3) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C42 C43 C47 F1 -177.1(3) . . . . ?
C42 C43 C47 F2 62.0(4) . . . . ?
C42 C43 C47 F3 -55.3(4) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C43 C44 C45 C48 -178.6(3) . . . . ?
C44 C43 C47 F1 2.8(5) . . . . ?
C44 C43 C47 F2 -118.1(3) . . . . ?
C44 C43 C47 F3 124.6(3) . . . . ?
C44 C45 C46 C41 -0.5(4) . . . . ?
C44 C45 C48 F4 -45.1(4) . . . . ?
C44 C45 C48 F5 73.2(3) . . . . ?
C44 C45 C48 F6 -166.4(3) . . . . ?
C46 C41 C42 C43 -0.6(4) . . . . ?
C46 C41 B1 C49 -26.4(3) . . . . ?
C46 C41 B1 C57 95.6(3) . . . . ?
C46 C41 B1 C65 -147.6(2) . . . . ?
C46 C45 C48 F4 136.5(3) . . . . ?
C46 C45 C48 F5 -105.3(3) . . . . ?
C46 C45 C48 F6 15.1(4) . . . . ?
C47 C43 C44 C45 -179.5(3) . . . . ?
C48 C45 C46 C41 177.9(3) . . . . ?
C49 C50 C51 C52 0.7(4) . . . . ?
C49 C50 C51 C55 -176.8(2) . . . . ?
C50 C49 C54 C53 0.3(4) . . . . ?
C50 C49 B1 C41 83.6(3) . . . . ?
C50 C49 B1 C57 -36.7(3) . . . . ?
C50 C49 B1 C65 -153.7(2) . . . . ?
C50 C51 C52 C53 0.7(4) . . . . ?
C50 C51 C55 F7 -45.0(4) . . . . ?
C50 C51 C55 F8 75.1(3) . . . . ?
C50 C51 C55 F9 -165.2(2) . . . . ?
C51 C52 C53 C54 -1.6(4) . . . . ?
C51 C52 C53 C56 178.7(3) . . . . ?
C52 C51 C55 F7 137.5(3) . . . . ?
C52 C51 C55 F8 -102.3(3) . . . . ?
C52 C51 C55 F9 17.3(4) . . . . ?
C52 C53 C54 C49 1.1(4) . . . . ?
C52 C53 C56 F10 -176.2(3) . . . . ?
C52 C53 C56 F11 -53.6(5) . . . . ?
C52 C53 C56 F12 66.1(4) . . . . ?
C54 C49 C50 C51 -1.1(4) . . . . ?
C54 C49 B1 C41 -91.9(3) . . . . ?
C54 C49 B1 C57 147.7(2) . . . . ?
C54 C49 B1 C65 30.7(3) . . . . ?
C54 C53 C56 F10 4.1(5) . . . . ?
C54 C53 C56 F11 126.7(4) . . . . ?
C54 C53 C56 F12 -113.6(4) . . . . ?
C55 C51 C52 C53 178.1(3) . . . . ?
C56 C53 C54 C49 -179.2(3) . . . . ?
C57 C58 C59 C60 1.7(4) . . . . ?
C57 C58 C59 C63 -177.1(2) . . . . ?
C58 C57 C62 C61 -1.8(4) . . . . ?
C58 C57 B1 C41 -146.7(2) . . . . ?
C58 C57 B1 C49 -26.6(3) . . . . ?
C58 C57 B1 C65 92.6(3) . . . . ?
C58 C59 C60 C61 -1.2(4) . . . . ?
C58 C59 C63 F13 -42.5(4) . . . . ?
C58 C59 C63 F14 78.5(3) . . . . ?
C58 C59 C63 F15 -160.7(3) . . . . ?
C59 C60 C61 C62 -0.8(4) . . . . ?
C59 C60 C61 C64 176.6(2) . . . . ?
C60 C59 C63 F13 138.7(3) . . . . ?
C60 C59 C63 F14 -100.3(3) . . . . ?
C60 C59 C63 F15 20.5(4) . . . . ?
C60 C61 C62 C57 2.4(4) . . . . ?
C60 C61 C64 F16 131.5(3) . . . . ?
C60 C61 C64 F17 10.1(4) . . . . ?
C60 C61 C64 F18 -110.0(3) . . . . ?
C62 C57 C58 C59 -0.2(4) . . . . ?
C62 C57 B1 C41 42.3(3) . . . . ?
C62 C57 B1 C49 162.3(2) . . . . ?
C62 C57 B1 C65 -78.4(3) . . . . ?
C62 C61 C64 F16 -51.1(3) . . . . ?
C62 C61 C64 F17 -172.5(2) . . . . ?
C62 C61 C64 F18 67.5(3) . . . . ?
C63 C59 C60 C61 177.6(2) . . . . ?
C64 C61 C62 C57 -175.1(2) . . . . ?
C65 C66 C67 C68 -1.9(4) . . . . ?
C65 C66 C67 C71 177.2(3) . . . . ?
C66 C65 C70 C69 -0.7(4) . . . . ?
C66 C65 B1 C41 28.4(3) . . . . ?
C66 C65 B1 C49 -92.2(3) . . . . ?
C66 C65 B1 C57 147.1(2) . . . . ?
C66 C67 C68 C69 -0.4(4) . . . . ?
C66 C67 C71 F19 54.6(5) . . . . ?
C66 C67 C71 F20 -66.7(5) . . . . ?
C66 C67 C71 F21 169.2(4) . . . . ?
C67 C68 C69 C70 2.0(4) . . . . ?
C67 C68 C69 C72 179.0(3) . . . . ?
C68 C67 C71 F19 -126.2(4) . . . . ?
C68 C67 C71 F20 112.5(4) . . . . ?
C68 C67 C71 F21 -11.6(5) . . . . ?
C68 C69 C70 C65 -1.6(4) . . . . ?
C68 C69 C72 F22 150.2(3) . . . . ?
C68 C69 C72 F23 32.1(5) . . . . ?
C68 C69 C72 F24 -93.4(3) . . . . ?
C70 C65 C66 C67 2.4(4) . . . . ?
C70 C65 B1 C41 -152.4(2) . . . . ?
C70 C65 B1 C49 87.0(3) . . . . ?
C70 C65 B1 C57 -33.6(3) . . . . ?
C70 C69 C72 F22 -32.8(4) . . . . ?
C70 C69 C72 F23 -150.9(4) . . . . ?
C70 C69 C72 F24 83.6(4) . . . . ?
C71 C67 C68 C69 -179.5(3) . . . . ?
C72 C69 C70 C65 -178.5(3) . . . . ?
B1 C41 C42 C43 176.5(2) . . . . ?
B1 C41 C46 C45 -176.3(2) . . . . ?
B1 C49 C50 C51 -177.0(2) . . . . ?
B1 C49 C54 C53 176.1(2) . . . . ?
B1 C57 C58 C59 -171.7(2) . . . . ?
B1 C57 C62 C61 169.9(2) . . . . ?
B1 C65 C66 C67 -178.4(3) . . . . ?
B1 C65 C70 C69 -180.0(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-05-05
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.615
####################################################################### 
# 
# 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_Complex_3
_database_code_depnum_ccdc_archive 'CCDC 1521961'
_audit_update_record             
;
2016-12-10 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_audit_creation_date             2016-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H35 Ir N O2 P2, C32 H12 B F24'
_chemical_formula_sum            'C74 H47 B F24 Ir N O2 P2'
_chemical_formula_weight         1703.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C74H46B1F24Ir1N1O2P2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2753(5)
_cell_length_b                   15.5619(3)
_cell_length_c                   16.6725(7)
_cell_angle_alpha                91.118(3)
_cell_angle_beta                 110.507(4)
_cell_angle_gamma                100.549(3)
_cell_volume                     3396.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20914
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.7550
_cell_measurement_theta_min      3.5770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -11 -18 0.0723
3 21 -4 0.0844
-7 -18 11 0.0557
9 6 -22 0.0975
-10 4 -11 0.0381
9 -18 -13 0.0646
-14 -4 20 0.0475
14 -4 11 0.0121
-12 14 17 0.0508

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13.0018 -11.0020 -18.0004 0.3180 0.0963 -0.9142
3.0007 21.0024 -4.0042 -0.9746 -0.2680 -0.0692
-7.0012 -18.0017 11.0045 0.8801 0.2905 0.3933
9.0009 5.9998 -22.0032 -0.2953 -0.4126 -0.8470
-10.0026 3.9999 -11.0002 0.1881 -0.8216 -0.0869
9.0011 -18.0026 -12.9985 0.6869 0.1795 -0.7099
-14.0021 -3.9997 20.0033 0.3563 0.1150 0.9112
14.0035 -3.9999 10.9998 -0.2930 0.9879 -0.0044
-12.0016 14.0023 16.9997 -0.4681 -0.1247 0.8781

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67020
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.445
_diffrn_reflns_theta_min         2.980
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  81.00   1.00   25.00    --   15.35  57.00-150.00   81
  2  ω      0.00  81.00   1.00   25.00    --   15.35  57.00 150.00   81
  3  ω    -11.00  84.00   1.00   25.00    --   15.35  19.00   0.00   95
  4  ω    -10.00  82.00   1.00   25.00    --   15.35  77.00 -60.00   92
  5  ω      0.00  81.00   1.00   25.00    --   15.35  57.00  60.00   81
  6  ω    -81.00  -1.00   1.00   25.00    --  -15.58 -57.00-150.00   80
  7  ω    -30.00  50.00   1.00   25.00    --  -15.58  57.00 -30.00   80
  8  ω    -51.00  41.00   1.00   25.00    --   15.35 -77.00  90.00   92
  9  ω    -50.00 -13.00   1.00   25.00    --   15.35 -57.00 150.00   37
 10  ω    -49.00  34.00   1.00   25.00    --   15.35 -64.00-142.00   83
 11  ω    -20.00   7.00   1.00   25.00    --   15.35 -99.00   0.00   27
 12  ω    -20.00  52.00   1.00   25.00    --   15.35 -99.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0262146000
_diffrn_orient_matrix_UB_12      -0.0444556000
_diffrn_orient_matrix_UB_13      -0.0094271000
_diffrn_orient_matrix_UB_21      0.0415639000
_diffrn_orient_matrix_UB_22      -0.0125363000
_diffrn_orient_matrix_UB_23      0.0323343000
_diffrn_orient_matrix_UB_31      -0.0228067000
_diffrn_orient_matrix_UB_32      0.0058253000
_diffrn_orient_matrix_UB_33      0.0307554000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13519
_reflns_number_total             16594
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         16594
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+6.3010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ir1-H
 1.47 with sigma of 0.02
3. Rigid bond restraints
 F4, F5, F6, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F12A \\sim F12: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
F10A \\sim F10: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
F11A \\sim F11: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C28 \\sim C28B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C8 \\sim C8B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F4 \\sim F5 \\sim F6 \\sim F4A \\sim F5A \\sim F6A: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C8B)=Sof(C28B)=Sof(H28B)=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C28)=FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(2)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C28B(H28B)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C27(H27A,H27B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C42(H42), C44(H44), C46(H46), C50(H50), C52(H52),
  C54(H54), C58(H58), C60(H60), C62(H62), C66(H66), C68(H68), C70(H70)
6.d Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.95689(2) 0.34056(2) 0.71704(2) 0.02426(5) Uani 1 1 d D . . . .
H H 1.060(2) 0.358(4) 0.715(4) 0.081(19) Uiso 1 1 d D . . . .
P1 P 0.96789(9) 0.20030(6) 0.67667(6) 0.0314(2) Uani 1 1 d . . . . .
P2 P 0.96602(7) 0.48614(6) 0.75699(6) 0.0217(2) Uani 1 1 d . . . . .
O1 O 1.0718(2) 0.35401(18) 0.91551(17) 0.0366(7) Uani 1 1 d . . . . .
O2 O 0.8795(2) 0.33873(18) 0.51689(16) 0.0327(6) Uani 1 1 d . . . . .
N1 N 0.8115(3) 0.3048(2) 0.7274(2) 0.0404(9) Uani 1 1 d . . . . .
C1 C 1.0435(3) 0.1641(2) 0.7782(2) 0.0343(10) Uani 1 1 d . . . . .
C1A C 0.7386(4) 0.2962(3) 0.7411(3) 0.0458(12) Uani 1 1 d . . . . .
C2 C 1.0914(3) 0.0929(3) 0.7963(3) 0.0357(10) Uani 1 1 d . . . . .
H2 H 1.0816 0.0493 0.7519 0.043 Uiso 1 1 calc R . . . .
C2A C 0.6467(4) 0.2879(4) 0.7621(4) 0.0731(19) Uani 1 1 d . . . . .
H2AA H 0.5904 0.2995 0.7122 0.110 Uiso 1 1 calc GR . . . .
H2AB H 0.6592 0.3304 0.8107 0.110 Uiso 1 1 calc GR . . . .
H2AC H 0.6287 0.2283 0.7775 0.110 Uiso 1 1 calc GR . . . .
C3 C 1.1540(3) 0.0862(3) 0.8807(3) 0.0393(10) Uani 1 1 d . . . . .
H3 H 1.1864 0.0373 0.8930 0.047 Uiso 1 1 calc R . . . .
C4 C 1.1706(3) 0.1490(3) 0.9475(3) 0.0379(10) Uani 1 1 d . . . . .
H4 H 1.2139 0.1434 1.0044 0.045 Uiso 1 1 calc R . . . .
C5 C 1.1229(3) 0.2194(3) 0.9296(2) 0.0313(9) Uani 1 1 d . . . . .
C6 C 1.0607(4) 0.2247(3) 0.8462(3) 0.0385(11) Uani 1 1 d . . . . .
C7 C 1.1209(4) 0.2988(3) 0.9810(3) 0.0416(11) Uani 1 1 d . . . . .
H7A H 1.0809 0.2826 1.0183 0.050 Uiso 1 1 calc R . . . .
H7B H 1.1910 0.3292 1.0172 0.050 Uiso 1 1 calc R . . . .
C9 C 0.8471(3) 0.1220(2) 0.6323(2) 0.0338(10) Uani 1 1 d . . . . .
C10 C 0.8298(4) 0.0440(3) 0.6670(3) 0.0382(10) Uani 1 1 d . . . . .
H10 H 0.8838 0.0271 0.7120 0.046 Uiso 1 1 calc R . . . .
C11 C 0.7332(4) -0.0103(3) 0.6364(3) 0.0482(12) Uani 1 1 d . . . . .
H11 H 0.7217 -0.0644 0.6602 0.058 Uiso 1 1 calc R . . . .
C12 C 0.6551(4) 0.0137(3) 0.5723(3) 0.0476(12) Uani 1 1 d . . . . .
H12 H 0.5890 -0.0230 0.5527 0.057 Uiso 1 1 calc R . . . .
C13 C 0.6715(4) 0.0910(3) 0.5360(3) 0.0576(15) Uani 1 1 d . . . . .
H13 H 0.6173 0.1068 0.4904 0.069 Uiso 1 1 calc R . . . .
C14 C 0.7677(4) 0.1458(3) 0.5661(3) 0.0548(15) Uani 1 1 d . . . . .
H14 H 0.7791 0.1994 0.5415 0.066 Uiso 1 1 calc R . . . .
C15 C 1.0405(4) 0.1843(3) 0.6089(3) 0.0360(10) Uani 1 1 d . . . . .
C16 C 1.1426(4) 0.2276(3) 0.6362(3) 0.0409(11) Uani 1 1 d . . . . .
H16 H 1.1705 0.2679 0.6863 0.049 Uiso 1 1 calc R . . . .
C17 C 1.2034(4) 0.2123(3) 0.5909(3) 0.0445(12) Uani 1 1 d . . . . .
H17 H 1.2730 0.2414 0.6103 0.053 Uiso 1 1 calc R . . . .
C18 C 1.1630(4) 0.1545(3) 0.5174(3) 0.0495(13) Uani 1 1 d . . . . .
H18 H 1.2048 0.1442 0.4860 0.059 Uiso 1 1 calc R . . . .
C19 C 1.0631(4) 0.1125(3) 0.4900(3) 0.0490(13) Uani 1 1 d . . . . .
H19 H 1.0357 0.0728 0.4395 0.059 Uiso 1 1 calc R . . . .
C20 C 1.0010(4) 0.1268(3) 0.5347(3) 0.0423(11) Uani 1 1 d . . . . .
H20 H 0.9315 0.0973 0.5147 0.051 Uiso 1 1 calc R . . . .
C21 C 0.9363(3) 0.5348(2) 0.6545(2) 0.0250(8) Uani 1 1 d . . . . .
C22 C 0.9443(3) 0.6219(3) 0.6352(3) 0.0306(9) Uani 1 1 d . . . . .
H22 H 0.9661 0.6683 0.6796 0.037 Uiso 1 1 calc R . . . .
C23 C 0.9196(3) 0.6396(3) 0.5495(3) 0.0352(10) Uani 1 1 d . . . . .
H23 H 0.9252 0.6991 0.5365 0.042 Uiso 1 1 calc R . . . .
C24 C 0.8870(3) 0.5740(3) 0.4821(3) 0.0336(9) Uani 1 1 d . . . . .
H24 H 0.8712 0.5882 0.4243 0.040 Uiso 1 1 calc R . . . .
C25 C 0.8784(3) 0.4877(3) 0.5015(2) 0.0293(9) Uani 1 1 d . . . . .
C26 C 0.9026(3) 0.4706(3) 0.5869(2) 0.0293(9) Uani 1 1 d . . . . .
C27 C 0.8509(3) 0.4000(3) 0.4508(2) 0.0333(9) Uani 1 1 d . . . . .
H27A H 0.7769 0.3848 0.4164 0.040 Uiso 1 1 calc R . . . .
H27B H 0.8896 0.3998 0.4118 0.040 Uiso 1 1 calc R . . . .
C29 C 0.8703(3) 0.5049(2) 0.7999(3) 0.0270(8) Uani 1 1 d . . . . .
C30 C 0.7830(3) 0.5324(3) 0.7490(3) 0.0376(10) Uani 1 1 d . . . . .
H30 H 0.7761 0.5479 0.6926 0.045 Uiso 1 1 calc R . . . .
C31 C 0.7060(4) 0.5373(4) 0.7802(3) 0.0501(12) Uani 1 1 d . . . . .
H31 H 0.6465 0.5564 0.7452 0.060 Uiso 1 1 calc R . . . .
C32 C 0.7153(4) 0.5148(4) 0.8616(3) 0.0502(13) Uani 1 1 d . . . . .
H32 H 0.6619 0.5178 0.8824 0.060 Uiso 1 1 calc R . . . .
C33 C 0.8021(4) 0.4877(3) 0.9132(3) 0.0445(12) Uani 1 1 d . . . . .
H33 H 0.8086 0.4725 0.9695 0.053 Uiso 1 1 calc R . . . .
C34 C 0.8798(3) 0.4827(3) 0.8824(3) 0.0329(9) Uani 1 1 d . . . . .
H34 H 0.9395 0.4642 0.9178 0.039 Uiso 1 1 calc R . . . .
C35 C 1.0855(3) 0.5541(2) 0.8286(2) 0.0251(8) Uani 1 1 d . . . . .
C36 C 1.0850(4) 0.6313(3) 0.8726(3) 0.0387(10) Uani 1 1 d . . . . .
H36 H 1.0222 0.6463 0.8694 0.046 Uiso 1 1 calc R . . . .
C37 C 1.1777(4) 0.6861(3) 0.9212(3) 0.0499(13) Uani 1 1 d . . . . .
H37 H 1.1780 0.7388 0.9510 0.060 Uiso 1 1 calc R . . . .
C38 C 1.2683(4) 0.6649(3) 0.9265(3) 0.0445(12) Uani 1 1 d . . . . .
H38 H 1.3309 0.7031 0.9595 0.053 Uiso 1 1 calc R . . . .
C39 C 1.2694(3) 0.5884(3) 0.8844(3) 0.0387(10) Uani 1 1 d . . . . .
H39 H 1.3326 0.5736 0.8889 0.046 Uiso 1 1 calc R . . . .
C40 C 1.1781(3) 0.5327(3) 0.8353(3) 0.0311(9) Uani 1 1 d . . . . .
H40 H 1.1790 0.4799 0.8063 0.037 Uiso 1 1 calc R . . . .
C8 C 1.001(2) 0.3030(8) 0.8438(8) 0.023(3) Uani 0.50(4) 1 d . U P A 1
H8 H 0.9379 0.2799 0.8565 0.028 Uiso 0.50(4) 1 calc R . P A 1
C28 C 0.907(2) 0.3820(18) 0.5954(18) 0.027(4) Uani 0.50(4) 1 d . U P A 1
C8B C 1.0398(16) 0.3091(9) 0.8351(9) 0.024(3) Uani 0.50(4) 1 d . U P A 2
C28B C 0.876(2) 0.3683(17) 0.5947(19) 0.027(4) Uani 0.50(4) 1 d . U P A 2
H28B H 0.8026 0.3544 0.5884 0.032 Uiso 0.50(4) 1 calc R . P A 2
F1 F 0.6906(2) 0.52029(16) 0.28026(18) 0.0456(7) Uani 1 1 d . . . . .
F2 F 0.6523(2) 0.58040(16) 0.37727(17) 0.0460(7) Uani 1 1 d . . . . .
F3 F 0.5455(2) 0.55730(17) 0.24872(19) 0.0562(8) Uani 1 1 d . . . . .
F7 F 0.4759(3) -0.1029(2) 0.3472(3) 0.1097(17) Uani 1 1 d . . . . .
F8 F 0.5726(2) -0.15081(16) 0.29168(17) 0.0462(6) Uani 1 1 d . . . . .
F9 F 0.6323(4) -0.0976(2) 0.42055(19) 0.0888(13) Uani 1 1 d . . . . .
F13 F 0.0727(2) -0.10834(19) 0.0464(2) 0.0643(9) Uani 1 1 d . . . . .
F14 F 0.2061(2) -0.08870(16) 0.01481(18) 0.0473(7) Uani 1 1 d . . . . .
F15 F 0.2115(3) -0.13684(17) 0.13371(19) 0.0675(9) Uani 1 1 d . . . . .
F16 F -0.0023(2) 0.1554(3) 0.1490(3) 0.121(2) Uani 1 1 d . . . . .
F17 F 0.0912(3) 0.1654(3) 0.2773(2) 0.1042(16) Uani 1 1 d . . . . .
F18 F 0.1117(3) 0.2650(2) 0.2029(3) 0.0998(15) Uani 1 1 d . . . . .
F19 F 0.3363(3) 0.4175(2) -0.02002(19) 0.0685(10) Uani 1 1 d . . . . .
F20 F 0.3038(2) 0.3475(2) -0.14110(17) 0.0592(8) Uani 1 1 d . . . . .
F21 F 0.4493(2) 0.42976(17) -0.07686(19) 0.0546(7) Uani 1 1 d . . . . .
F22 F 0.4399(2) 0.04768(18) -0.12246(16) 0.0507(7) Uani 1 1 d . . . . .
F23 F 0.5684(2) 0.1468(2) -0.11808(18) 0.0582(8) Uani 1 1 d . . . . .
F24 F 0.5832(2) 0.06144(17) -0.01692(16) 0.0427(6) Uani 1 1 d . . . . .
C41 C 0.4901(3) 0.2802(2) 0.2724(2) 0.0196(7) Uani 1 1 d . . . . .
C42 C 0.5374(3) 0.3640(2) 0.2627(2) 0.0212(7) Uani 1 1 d . . . . .
H42 H 0.5486 0.3742 0.2105 0.025 Uiso 1 1 calc R . . . .
C43 C 0.5689(3) 0.4334(2) 0.3265(2) 0.0221(7) Uani 1 1 d . . . . .
C44 C 0.5556(3) 0.4221(2) 0.4041(2) 0.0282(9) Uani 1 1 d . . . . .
H44 H 0.5764 0.4697 0.4473 0.034 Uiso 1 1 calc R . . . .
C45 C 0.5111(3) 0.3391(3) 0.4170(2) 0.0303(9) Uani 1 1 d . . . . .
C46 C 0.4783(3) 0.2709(2) 0.3524(2) 0.0273(8) Uani 1 1 d . . . . .
H46 H 0.4464 0.2153 0.3627 0.033 Uiso 1 1 calc R . . . .
C47 C 0.6151(3) 0.5224(3) 0.3084(3) 0.0312(9) Uani 1 1 d . . . . .
C48 C 0.4957(5) 0.3235(3) 0.4999(3) 0.0544(15) Uani 1 1 d . . . . .
C49 C 0.5405(3) 0.1323(2) 0.2483(2) 0.0203(7) Uani 1 1 d . . . . .
C50 C 0.6420(3) 0.1602(3) 0.2530(2) 0.0271(8) Uani 1 1 d . . . . .
H50 H 0.6606 0.2151 0.2329 0.033 Uiso 1 1 calc R . . . .
C51 C 0.7158(3) 0.1104(3) 0.2861(3) 0.0338(9) Uani 1 1 d . . . . .
C52 C 0.6926(3) 0.0308(3) 0.3173(3) 0.0354(10) Uani 1 1 d . . . . .
H52 H 0.7430 -0.0035 0.3396 0.042 Uiso 1 1 calc R . . . .
C53 C 0.5946(3) 0.0025(3) 0.3153(2) 0.0310(9) Uani 1 1 d . . . . .
C54 C 0.5201(3) 0.0526(2) 0.2821(2) 0.0242(8) Uani 1 1 d . . . . .
H54 H 0.4534 0.0317 0.2826 0.029 Uiso 1 1 calc R . . . .
C55 C 0.8199(4) 0.1430(4) 0.2852(4) 0.0596(15) Uani 1 1 d . . . . .
C56 C 0.5674(4) -0.0865(3) 0.3440(3) 0.0469(12) Uani 1 1 d . . . . .
C57 C 0.3399(3) 0.1417(2) 0.1848(2) 0.0204(7) Uani 1 1 d . . . . .
C58 C 0.2662(3) 0.1803(2) 0.2007(2) 0.0227(8) Uani 1 1 d . . . . .
H58 H 0.2857 0.2384 0.2279 0.027 Uiso 1 1 calc R . . . .
C59 C 0.1647(3) 0.1361(3) 0.1779(2) 0.0267(8) Uani 1 1 d . . . . .
C60 C 0.1320(3) 0.0518(2) 0.1377(2) 0.0253(8) Uani 1 1 d . . . . .
H60 H 0.0629 0.0221 0.1221 0.030 Uiso 1 1 calc R . . . .
C61 C 0.2031(3) 0.0119(2) 0.1209(2) 0.0228(8) Uani 1 1 d . . . . .
C62 C 0.3043(3) 0.0563(2) 0.1432(2) 0.0206(7) Uani 1 1 d . . . . .
H62 H 0.3509 0.0276 0.1297 0.025 Uiso 1 1 calc R . . . .
C63 C 0.0906(3) 0.1793(3) 0.2004(3) 0.0369(10) Uani 1 1 d . . . . .
C64 C 0.1730(3) -0.0799(3) 0.0790(3) 0.0325(9) Uani 1 1 d . . . . .
C65 C 0.4593(3) 0.2152(2) 0.1086(2) 0.0199(7) Uani 1 1 d . . . . .
C66 C 0.4918(3) 0.1591(2) 0.0620(2) 0.0232(8) Uani 1 1 d . . . . .
H66 H 0.5194 0.1115 0.0890 0.028 Uiso 1 1 calc R . . . .
C67 C 0.4853(3) 0.1700(2) -0.0223(2) 0.0253(8) Uani 1 1 d . . . . .
C68 C 0.4464(3) 0.2385(3) -0.0637(2) 0.0291(9) Uani 1 1 d . . . . .
H68 H 0.4420 0.2462 -0.1212 0.035 Uiso 1 1 calc R . . . .
C69 C 0.4139(3) 0.2960(3) -0.0194(2) 0.0269(8) Uani 1 1 d . . . . .
C70 C 0.4193(3) 0.2840(3) 0.0650(2) 0.0250(8) Uani 1 1 d . . . . .
H70 H 0.3953 0.3236 0.0935 0.030 Uiso 1 1 calc R . . . .
C71 C 0.3753(4) 0.3717(3) -0.0638(3) 0.0382(10) Uani 1 1 d . . . . .
C72 C 0.5192(4) 0.1068(3) -0.0690(3) 0.0357(10) Uani 1 1 d . . . . .
B1 B 0.4573(3) 0.1935(3) 0.2043(2) 0.0187(8) Uani 1 1 d . . . . .
F4 F 0.5264(11) 0.3905(9) 0.5555(9) 0.063(3) Uani 0.674(14) 1 d . U P B 1
F5 F 0.4001(7) 0.2930(9) 0.4917(5) 0.098(3) Uani 0.674(14) 1 d . U P B 1
F6 F 0.5486(10) 0.2601(5) 0.5412(4) 0.084(3) Uani 0.674(14) 1 d . U P B 1
F10A F 0.8261(8) 0.188(2) 0.2239(11) 0.078(7) Uani 0.46(3) 1 d . U P C 1
F11A F 0.8835(17) 0.0858(14) 0.301(3) 0.069(6) Uani 0.46(3) 1 d . U P C 1
F12A F 0.8719(9) 0.2117(8) 0.3584(9) 0.050(3) Uani 0.46(3) 1 d . U P C 1
F4A F 0.560(3) 0.380(2) 0.563(2) 0.096(8) Uani 0.326(14) 1 d . U P B 2
F5A F 0.3971(18) 0.3514(15) 0.4848(13) 0.110(6) Uani 0.326(14) 1 d . U P B 2
F6A F 0.470(2) 0.2497(8) 0.5117(10) 0.079(5) Uani 0.326(14) 1 d . U P B 2
F10 F 0.8115(8) 0.1330(14) 0.1955(10) 0.086(4) Uani 0.54(3) 1 d . U P C 2
F11 F 0.8785(15) 0.0879(15) 0.318(2) 0.081(7) Uani 0.54(3) 1 d . U P C 2
F12 F 0.8610(11) 0.2169(10) 0.309(2) 0.116(9) Uani 0.54(3) 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 H 1.46(2) . ?
Ir1 P1 2.3204(10) . ?
Ir1 P2 2.3164(9) . ?
Ir1 N1 2.117(4) . ?
Ir1 C8 2.111(12) . ?
Ir1 C28 2.06(3) . ?
Ir1 C8B 2.033(13) . ?
Ir1 C28B 2.06(3) . ?
P1 C1 1.824(4) . ?
P1 C9 1.818(4) . ?
P1 C15 1.822(5) . ?
P2 C21 1.827(4) . ?
P2 C29 1.813(4) . ?
P2 C35 1.821(4) . ?
O1 C7 1.464(5) . ?
O1 C8 1.380(14) . ?
O1 C8B 1.382(14) . ?
O2 C27 1.470(4) . ?
O2 C28 1.35(3) . ?
O2 C28B 1.39(3) . ?
N1 C1A 1.126(6) . ?
C1 C2 1.390(6) . ?
C1 C6 1.384(6) . ?
C1A C2A 1.457(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(6) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.394(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(6) . ?
C5 C6 1.376(5) . ?
C5 C7 1.500(6) . ?
C6 C8 1.603(19) . ?
C6 C8B 1.401(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.374(6) . ?
C9 C14 1.389(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(6) . ?
C15 C20 1.390(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.364(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(5) . ?
C21 C26 1.379(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(5) . ?
C25 C26 1.385(5) . ?
C25 C27 1.502(6) . ?
C26 C28 1.40(3) . ?
C26 C28B 1.59(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C30 1.387(6) . ?
C29 C34 1.392(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(5) . ?
C35 C40 1.388(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.366(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(6) . ?
C40 H40 0.9500 . ?
C8 H8 1.0000 . ?
C28B H28B 1.0000 . ?
F1 C47 1.323(5) . ?
F2 C47 1.330(4) . ?
F3 C47 1.340(5) . ?
F7 C56 1.305(6) . ?
F8 C56 1.344(5) . ?
F9 C56 1.326(6) . ?
F13 C64 1.325(5) . ?
F14 C64 1.326(5) . ?
F15 C64 1.334(5) . ?
F16 C63 1.282(5) . ?
F17 C63 1.300(5) . ?
F18 C63 1.308(5) . ?
F19 C71 1.327(5) . ?
F20 C71 1.328(5) . ?
F21 C71 1.340(5) . ?
F22 C72 1.342(5) . ?
F23 C72 1.346(5) . ?
F24 C72 1.338(5) . ?
C41 C42 1.394(5) . ?
C41 C46 1.409(5) . ?
C41 B1 1.632(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(5) . ?
C43 C44 1.381(5) . ?
C43 C47 1.505(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(5) . ?
C45 C46 1.387(5) . ?
C45 C48 1.492(6) . ?
C46 H46 0.9500 . ?
C48 F4 1.284(13) . ?
C48 F5 1.318(10) . ?
C48 F6 1.397(8) . ?
C48 F4A 1.32(3) . ?
C48 F5A 1.49(2) . ?
C48 F6A 1.183(12) . ?
C49 C50 1.408(5) . ?
C49 C54 1.398(5) . ?
C49 B1 1.639(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(6) . ?
C51 C52 1.382(6) . ?
C51 C55 1.485(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(6) . ?
C53 C54 1.397(5) . ?
C53 C56 1.502(6) . ?
C54 H54 0.9500 . ?
C55 F10A 1.266(12) . ?
C55 F11A 1.35(3) . ?
C55 F12A 1.486(16) . ?
C55 F10 1.460(16) . ?
C55 F11 1.30(2) . ?
C55 F12 1.182(13) . ?
C57 C58 1.400(5) . ?
C57 C62 1.405(5) . ?
C57 B1 1.636(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.398(5) . ?
C59 C60 1.383(5) . ?
C59 C63 1.497(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(5) . ?
C61 C62 1.396(5) . ?
C61 C64 1.496(5) . ?
C62 H62 0.9500 . ?
C65 C66 1.399(5) . ?
C65 C70 1.402(5) . ?
C65 B1 1.645(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.391(5) . ?
C67 C68 1.377(6) . ?
C67 C72 1.490(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(6) . ?
C69 C70 1.399(5) . ?
C69 C71 1.492(6) . ?
C70 H70 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ir1 H 80(2) . . ?
P2 Ir1 H 93(2) . . ?
P2 Ir1 P1 172.91(4) . . ?
N1 Ir1 H 175(2) . . ?
N1 Ir1 P1 96.30(10) . . ?
N1 Ir1 P2 90.78(10) . . ?
C8 Ir1 H 95(2) . . ?
C8 Ir1 P1 86.1(4) . . ?
C8 Ir1 P2 94.8(3) . . ?
C8 Ir1 N1 80.3(8) . . ?
C28 Ir1 H 88(2) . . ?
C28 Ir1 P1 97.1(8) . . ?
C28 Ir1 P2 82.4(8) . . ?
C28 Ir1 N1 96.9(8) . . ?
C28 Ir1 C8 176.0(9) . . ?
C8B Ir1 H 79(2) . . ?
C8B Ir1 P1 81.9(4) . . ?
C8B Ir1 P2 97.0(4) . . ?
C8B Ir1 N1 97.0(7) . . ?
C8B Ir1 C28B 177.1(9) . . ?
C28B Ir1 H 100(2) . . ?
C28B Ir1 P1 95.6(8) . . ?
C28B Ir1 P2 85.4(8) . . ?
C28B Ir1 N1 84.6(7) . . ?
C1 P1 Ir1 102.75(13) . . ?
C9 P1 Ir1 115.54(14) . . ?
C9 P1 C1 108.10(19) . . ?
C9 P1 C15 106.5(2) . . ?
C15 P1 Ir1 120.45(14) . . ?
C15 P1 C1 102.0(2) . . ?
C21 P2 Ir1 102.61(12) . . ?
C29 P2 Ir1 114.93(13) . . ?
C29 P2 C21 106.16(18) . . ?
C29 P2 C35 105.35(17) . . ?
C35 P2 Ir1 120.80(12) . . ?
C35 P2 C21 105.73(17) . . ?
C8 O1 C7 110.6(5) . . ?
C8B O1 C7 109.3(6) . . ?
C28 O2 C27 109.1(12) . . ?
C28B O2 C27 112.3(12) . . ?
C1A N1 Ir1 170.0(3) . . ?
C2 C1 P1 131.6(3) . . ?
C6 C1 P1 110.8(3) . . ?
C6 C1 C2 117.3(4) . . ?
N1 C1A C2A 177.4(5) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C7 135.2(4) . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 C7 106.3(4) . . ?
C1 C6 C8 126.0(5) . . ?
C1 C6 C8B 123.1(7) . . ?
C5 C6 C1 124.2(4) . . ?
C5 C6 C8 109.3(5) . . ?
C5 C6 C8B 110.7(6) . . ?
O1 C7 C5 103.7(3) . . ?
O1 C7 H7A 111.0 . . ?
O1 C7 H7B 111.0 . . ?
C5 C7 H7A 111.0 . . ?
C5 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C10 C9 P1 121.9(3) . . ?
C10 C9 C14 119.5(4) . . ?
C14 C9 P1 118.4(3) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.0(5) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P1 118.0(3) . . ?
C20 C15 P1 123.0(4) . . ?
C20 C15 C16 118.8(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P2 131.6(3) . . ?
C26 C21 P2 110.7(3) . . ?
C26 C21 C22 117.7(4) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.7(4) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.9(4) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.2(4) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 C26 118.6(4) . . ?
C24 C25 C27 135.3(4) . . ?
C26 C25 C27 106.1(3) . . ?
C21 C26 C25 123.9(4) . . ?
C21 C26 C28 124.8(12) . . ?
C21 C26 C28B 125.1(11) . . ?
C25 C26 C28 110.2(12) . . ?
C25 C26 C28B 110.8(11) . . ?
O2 C27 C25 103.9(3) . . ?
O2 C27 H27A 111.0 . . ?
O2 C27 H27B 111.0 . . ?
C25 C27 H27A 111.0 . . ?
C25 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C30 C29 P2 121.1(3) . . ?
C30 C29 C34 119.5(4) . . ?
C34 C29 P2 119.1(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(5) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.1(4) . . ?
C33 C34 H34 120.0 . . ?
C36 C35 P2 120.2(3) . . ?
C40 C35 P2 120.2(3) . . ?
C40 C35 C36 119.5(4) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(4) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.2(4) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
Ir1 C8 H8 108.6 . . ?
O1 C8 Ir1 125.3(11) . . ?
O1 C8 C6 97.8(12) . . ?
O1 C8 H8 108.6 . . ?
C6 C8 Ir1 106.7(10) . . ?
C6 C8 H8 108.6 . . ?
O2 C28 Ir1 131.5(18) . . ?
O2 C28 C26 109.8(19) . . ?
C26 C28 Ir1 118.7(16) . . ?
O1 C8B Ir1 130.9(9) . . ?
O1 C8B C6 108.1(9) . . ?
C6 C8B Ir1 120.4(8) . . ?
Ir1 C28B H28B 106.0 . . ?
O2 C28B Ir1 128.9(19) . . ?
O2 C28B C26 98.2(16) . . ?
O2 C28B H28B 106.0 . . ?
C26 C28B Ir1 109.8(14) . . ?
C26 C28B H28B 106.0 . . ?
C42 C41 C46 114.6(3) . . ?
C42 C41 B1 126.3(3) . . ?
C46 C41 B1 118.9(3) . . ?
C41 C42 H42 118.7 . . ?
C41 C42 C43 122.7(3) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C47 118.7(3) . . ?
C44 C43 C42 121.2(3) . . ?
C44 C43 C47 120.1(3) . . ?
C43 C44 H44 121.1 . . ?
C43 C44 C45 117.9(3) . . ?
C45 C44 H44 121.1 . . ?
C44 C45 C48 119.9(4) . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 C48 119.6(4) . . ?
C41 C46 H46 118.4 . . ?
C45 C46 C41 123.2(3) . . ?
C45 C46 H46 118.4 . . ?
F1 C47 F2 106.8(3) . . ?
F1 C47 F3 106.9(3) . . ?
F1 C47 C43 112.8(3) . . ?
F2 C47 F3 105.6(3) . . ?
F2 C47 C43 112.8(3) . . ?
F3 C47 C43 111.5(3) . . ?
F4 C48 C45 115.7(8) . . ?
F4 C48 F5 105.2(9) . . ?
F4 C48 F6 105.3(8) . . ?
F5 C48 C45 114.3(5) . . ?
F5 C48 F6 104.7(6) . . ?
F6 C48 C45 110.7(5) . . ?
F4A C48 C45 112.0(16) . . ?
F4A C48 F5A 102.6(15) . . ?
F5A C48 C45 102.0(8) . . ?
F6A C48 C45 116.8(7) . . ?
F6A C48 F4A 121.1(17) . . ?
F6A C48 F5A 97.6(13) . . ?
C50 C49 B1 118.9(3) . . ?
C54 C49 C50 115.4(3) . . ?
C54 C49 B1 125.7(3) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 C49 122.3(4) . . ?
C51 C50 H50 118.9 . . ?
C50 C51 C55 118.7(4) . . ?
C52 C51 C50 120.9(4) . . ?
C52 C51 C55 120.4(4) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 C51 118.3(4) . . ?
C53 C52 H52 120.9 . . ?
C52 C53 C54 121.0(4) . . ?
C52 C53 C56 118.4(4) . . ?
C54 C53 C56 120.5(4) . . ?
C49 C54 H54 119.0 . . ?
C53 C54 C49 122.1(4) . . ?
C53 C54 H54 119.0 . . ?
C51 C55 F12A 106.5(7) . . ?
F10A C55 C51 116.8(6) . . ?
F10A C55 F11A 111.0(18) . . ?
F10A C55 F12A 99.8(13) . . ?
F11A C55 C51 117.1(11) . . ?
F11A C55 F12A 103.1(14) . . ?
F10 C55 C51 106.3(6) . . ?
F11 C55 C51 110.1(12) . . ?
F11 C55 F10 100.5(16) . . ?
F12 C55 C51 119.9(8) . . ?
F12 C55 F10 105.0(13) . . ?
F12 C55 F11 112.7(16) . . ?
F7 C56 F8 107.5(5) . . ?
F7 C56 F9 107.6(5) . . ?
F7 C56 C53 113.0(4) . . ?
F8 C56 C53 111.6(4) . . ?
F9 C56 F8 103.9(4) . . ?
F9 C56 C53 112.7(4) . . ?
C58 C57 C62 115.3(3) . . ?
C58 C57 B1 123.6(3) . . ?
C62 C57 B1 121.0(3) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.1(3) . . ?
C59 C58 H58 118.9 . . ?
C58 C59 C63 119.5(4) . . ?
C60 C59 C58 121.3(3) . . ?
C60 C59 C63 119.1(4) . . ?
C59 C60 H60 121.0 . . ?
C59 C60 C61 117.9(3) . . ?
C61 C60 H60 121.0 . . ?
C60 C61 C62 120.7(3) . . ?
C60 C61 C64 120.5(3) . . ?
C62 C61 C64 118.8(3) . . ?
C57 C62 H62 118.7 . . ?
C61 C62 C57 122.7(3) . . ?
C61 C62 H62 118.7 . . ?
F16 C63 F17 106.7(4) . . ?
F16 C63 F18 105.8(4) . . ?
F16 C63 C59 114.4(4) . . ?
F17 C63 F18 103.3(4) . . ?
F17 C63 C59 112.4(4) . . ?
F18 C63 C59 113.4(4) . . ?
F13 C64 F14 106.2(3) . . ?
F13 C64 F15 107.0(4) . . ?
F13 C64 C61 112.7(4) . . ?
F14 C64 F15 105.2(4) . . ?
F14 C64 C61 113.1(3) . . ?
F15 C64 C61 112.1(3) . . ?
C66 C65 C70 115.7(3) . . ?
C66 C65 B1 120.9(3) . . ?
C70 C65 B1 123.1(3) . . ?
C65 C66 H66 118.6 . . ?
C67 C66 C65 122.8(4) . . ?
C67 C66 H66 118.6 . . ?
C66 C67 C72 120.1(4) . . ?
C68 C67 C66 120.6(4) . . ?
C68 C67 C72 119.3(3) . . ?
C67 C68 H68 120.8 . . ?
C67 C68 C69 118.4(3) . . ?
C69 C68 H68 120.8 . . ?
C68 C69 C70 120.8(4) . . ?
C68 C69 C71 117.9(3) . . ?
C70 C69 C71 121.2(4) . . ?
C65 C70 H70 119.1 . . ?
C69 C70 C65 121.8(4) . . ?
C69 C70 H70 119.1 . . ?
F19 C71 F20 106.9(4) . . ?
F19 C71 F21 105.4(4) . . ?
F19 C71 C69 113.5(3) . . ?
F20 C71 F21 105.5(3) . . ?
F20 C71 C69 112.7(4) . . ?
F21 C71 C69 112.3(4) . . ?
F22 C72 F23 106.1(3) . . ?
F22 C72 C67 111.8(4) . . ?
F23 C72 C67 112.3(4) . . ?
F24 C72 F22 106.8(3) . . ?
F24 C72 F23 106.0(4) . . ?
F24 C72 C67 113.5(3) . . ?
C41 B1 C49 105.1(3) . . ?
C41 B1 C57 112.3(3) . . ?
C41 B1 C65 114.1(3) . . ?
C49 B1 C65 109.6(3) . . ?
C57 B1 C49 112.0(3) . . ?
C57 B1 C65 104.0(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
Ir1 P1 C1 C2 -167.7(4) . . . . ?
Ir1 P1 C1 C6 6.3(4) . . . . ?
Ir1 P1 C9 C10 -123.5(3) . . . . ?
Ir1 P1 C9 C14 50.8(4) . . . . ?
Ir1 P1 C15 C16 55.1(4) . . . . ?
Ir1 P1 C15 C20 -129.4(3) . . . . ?
Ir1 P2 C21 C22 -168.7(4) . . . . ?
Ir1 P2 C21 C26 9.6(3) . . . . ?
Ir1 P2 C29 C30 -99.5(3) . . . . ?
Ir1 P2 C29 C34 74.0(3) . . . . ?
Ir1 P2 C35 C36 -160.8(3) . . . . ?
Ir1 P2 C35 C40 23.6(4) . . . . ?
P1 C1 C2 C3 173.2(4) . . . . ?
P1 C1 C6 C5 -173.8(4) . . . . ?
P1 C1 C6 C8 15.2(13) . . . . ?
P1 C1 C6 C8B -11.7(13) . . . . ?
P1 C9 C10 C11 173.9(4) . . . . ?
P1 C9 C14 C13 -174.1(4) . . . . ?
P1 C15 C16 C17 174.7(3) . . . . ?
P1 C15 C20 C19 -174.7(3) . . . . ?
P2 C21 C22 C23 177.2(3) . . . . ?
P2 C21 C26 C25 -177.2(3) . . . . ?
P2 C21 C26 C28 -10.4(15) . . . . ?
P2 C21 C26 C28B 9.0(13) . . . . ?
P2 C29 C30 C31 173.1(4) . . . . ?
P2 C29 C34 C33 -173.1(3) . . . . ?
P2 C35 C36 C37 -174.5(4) . . . . ?
P2 C35 C40 C39 174.7(3) . . . . ?
C1 P1 C9 C10 -9.1(4) . . . . ?
C1 P1 C9 C14 165.2(4) . . . . ?
C1 P1 C15 C16 -57.6(4) . . . . ?
C1 P1 C15 C20 117.9(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C1 C6 C8 Ir1 -30.3(16) . . . . ?
C1 C6 C8 O1 -160.8(6) . . . . ?
C1 C6 C8B Ir1 12(2) . . . . ?
C1 C6 C8B O1 -176.1(9) . . . . ?
C2 C1 C6 C5 1.1(7) . . . . ?
C2 C1 C6 C8 -169.9(12) . . . . ?
C2 C1 C6 C8B 163.3(12) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C3 C4 C5 C7 -179.6(5) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C4 C5 C6 C8 171.3(10) . . . . ?
C4 C5 C6 C8B -165.0(11) . . . . ?
C4 C5 C7 O1 167.9(5) . . . . ?
C5 C6 C8 Ir1 157.6(7) . . . . ?
C5 C6 C8 O1 27.1(15) . . . . ?
C5 C6 C8B Ir1 176.2(10) . . . . ?
C5 C6 C8B O1 -11.8(18) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C6 C5 C7 O1 -11.9(5) . . . . ?
C7 O1 C8 Ir1 -152.0(12) . . . . ?
C7 O1 C8 C6 -35.1(15) . . . . ?
C7 O1 C8B Ir1 174.4(14) . . . . ?
C7 O1 C8B C6 3.5(18) . . . . ?
C7 C5 C6 C1 178.9(4) . . . . ?
C7 C5 C6 C8 -8.9(11) . . . . ?
C7 C5 C6 C8B 14.8(12) . . . . ?
C9 P1 C1 C2 69.7(5) . . . . ?
C9 P1 C1 C6 -116.3(3) . . . . ?
C9 P1 C15 C16 -170.8(3) . . . . ?
C9 P1 C15 C20 4.7(4) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C10 C9 C14 C13 0.4(8) . . . . ?
C10 C11 C12 C13 1.5(8) . . . . ?
C11 C12 C13 C14 -1.5(8) . . . . ?
C12 C13 C14 C9 0.6(8) . . . . ?
C14 C9 C10 C11 -0.4(7) . . . . ?
C15 P1 C1 C2 -42.3(5) . . . . ?
C15 P1 C1 C6 131.7(4) . . . . ?
C15 P1 C9 C10 99.8(4) . . . . ?
C15 P1 C9 C14 -85.9(4) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C16 C15 C20 C19 0.8(6) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C20 0.1(7) . . . . ?
C18 C19 C20 C15 -0.3(7) . . . . ?
C20 C15 C16 C17 -1.0(6) . . . . ?
C21 P2 C29 C30 13.2(4) . . . . ?
C21 P2 C29 C34 -173.4(3) . . . . ?
C21 P2 C35 C36 83.6(4) . . . . ?
C21 P2 C35 C40 -92.0(3) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C21 C26 C28 Ir1 5(2) . . . . ?
C21 C26 C28 O2 -172.7(10) . . . . ?
C21 C26 C28B Ir1 -25.6(18) . . . . ?
C21 C26 C28B O2 -162.2(8) . . . . ?
C22 C21 C26 C25 1.4(6) . . . . ?
C22 C21 C26 C28 168.2(15) . . . . ?
C22 C21 C26 C28B -172.4(12) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C23 C24 C25 C27 -177.3(4) . . . . ?
C24 C25 C26 C21 -0.8(6) . . . . ?
C24 C25 C26 C28 -169.3(13) . . . . ?
C24 C25 C26 C28B 173.7(11) . . . . ?
C24 C25 C27 O2 168.1(4) . . . . ?
C25 C26 C28 Ir1 173.5(11) . . . . ?
C25 C26 C28 O2 -4(2) . . . . ?
C25 C26 C28B Ir1 159.9(8) . . . . ?
C25 C26 C28B O2 23.3(17) . . . . ?
C26 C21 C22 C23 -1.0(6) . . . . ?
C26 C25 C27 O2 -9.4(4) . . . . ?
C27 O2 C28 Ir1 -179.6(17) . . . . ?
C27 O2 C28 C26 -2(2) . . . . ?
C27 O2 C28B Ir1 -153.6(13) . . . . ?
C27 O2 C28B C26 -29.8(16) . . . . ?
C27 C25 C26 C21 177.1(4) . . . . ?
C27 C25 C26 C28 8.6(13) . . . . ?
C27 C25 C26 C28B -8.3(11) . . . . ?
C29 P2 C21 C22 70.4(4) . . . . ?
C29 P2 C21 C26 -111.4(3) . . . . ?
C29 P2 C35 C36 -28.5(4) . . . . ?
C29 P2 C35 C40 155.9(3) . . . . ?
C29 C30 C31 C32 -0.2(7) . . . . ?
C30 C29 C34 C33 0.4(6) . . . . ?
C30 C31 C32 C33 0.6(8) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C32 C33 C34 C29 0.0(7) . . . . ?
C34 C29 C30 C31 -0.3(6) . . . . ?
C35 P2 C21 C22 -41.2(4) . . . . ?
C35 P2 C21 C26 137.1(3) . . . . ?
C35 P2 C29 C30 125.0(3) . . . . ?
C35 P2 C29 C34 -61.5(3) . . . . ?
C35 C36 C37 C38 -0.3(7) . . . . ?
C36 C35 C40 C39 -1.0(6) . . . . ?
C36 C37 C38 C39 -0.6(8) . . . . ?
C37 C38 C39 C40 0.8(7) . . . . ?
C38 C39 C40 C35 0.0(6) . . . . ?
C40 C35 C36 C37 1.1(6) . . . . ?
C8 O1 C7 C5 32.3(13) . . . . ?
C28 O2 C27 C25 7.0(13) . . . . ?
C8B O1 C7 C5 5.1(11) . . . . ?
C28B O2 C27 C25 27.0(11) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C41 C42 C43 C47 -177.4(3) . . . . ?
C42 C41 C46 C45 -0.2(6) . . . . ?
C42 C41 B1 C49 106.3(4) . . . . ?
C42 C41 B1 C57 -131.6(4) . . . . ?
C42 C41 B1 C65 -13.7(5) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C42 C43 C47 F1 -51.8(5) . . . . ?
C42 C43 C47 F2 -172.9(3) . . . . ?
C42 C43 C47 F3 68.5(5) . . . . ?
C43 C44 C45 C46 -2.0(6) . . . . ?
C43 C44 C45 C48 179.6(4) . . . . ?
C44 C43 C47 F1 130.0(4) . . . . ?
C44 C43 C47 F2 8.9(5) . . . . ?
C44 C43 C47 F3 -109.7(4) . . . . ?
C44 C45 C46 C41 1.7(7) . . . . ?
C44 C45 C48 F4 -0.3(10) . . . . ?
C44 C45 C48 F5 122.2(8) . . . . ?
C44 C45 C48 F6 -119.9(7) . . . . ?
C44 C45 C48 F4A -24.7(17) . . . . ?
C44 C45 C48 F5A 84.3(10) . . . . ?
C44 C45 C48 F6A -170.7(17) . . . . ?
C46 C41 C42 C43 -1.1(5) . . . . ?
C46 C41 B1 C49 -68.2(4) . . . . ?
C46 C41 B1 C57 53.8(4) . . . . ?
C46 C41 B1 C65 171.8(3) . . . . ?
C46 C45 C48 F4 -178.6(8) . . . . ?
C46 C45 C48 F5 -56.2(10) . . . . ?
C46 C45 C48 F6 61.7(8) . . . . ?
C46 C45 C48 F4A 157.0(16) . . . . ?
C46 C45 C48 F5A -94.1(10) . . . . ?
C46 C45 C48 F6A 10.9(19) . . . . ?
C47 C43 C44 C45 178.9(4) . . . . ?
C48 C45 C46 C41 -179.9(4) . . . . ?
C49 C50 C51 C52 -1.0(6) . . . . ?
C49 C50 C51 C55 177.4(4) . . . . ?
C50 C49 C54 C53 -2.4(5) . . . . ?
C50 C49 B1 C41 -70.5(4) . . . . ?
C50 C49 B1 C57 167.3(3) . . . . ?
C50 C49 B1 C65 52.4(4) . . . . ?
C50 C51 C52 C53 -0.4(6) . . . . ?
C50 C51 C55 F10A -31.7(17) . . . . ?
C50 C51 C55 F11A -166.9(19) . . . . ?
C50 C51 C55 F12A 78.6(7) . . . . ?
C50 C51 C55 F10 -71.7(9) . . . . ?
C50 C51 C55 F11 -179.8(16) . . . . ?
C50 C51 C55 F12 47(2) . . . . ?
C51 C52 C53 C54 0.4(6) . . . . ?
C51 C52 C53 C56 176.2(4) . . . . ?
C52 C51 C55 F10A 146.7(17) . . . . ?
C52 C51 C55 F11A 12(2) . . . . ?
C52 C51 C55 F12A -103.0(6) . . . . ?
C52 C51 C55 F10 106.7(9) . . . . ?
C52 C51 C55 F11 -1.3(18) . . . . ?
C52 C51 C55 F12 -135(2) . . . . ?
C52 C53 C54 C49 1.1(6) . . . . ?
C52 C53 C56 F7 173.8(4) . . . . ?
C52 C53 C56 F8 -64.9(5) . . . . ?
C52 C53 C56 F9 51.5(5) . . . . ?
C54 C49 C50 C51 2.4(5) . . . . ?
C54 C49 B1 C41 109.9(4) . . . . ?
C54 C49 B1 C57 -12.3(5) . . . . ?
C54 C49 B1 C65 -127.2(3) . . . . ?
C54 C53 C56 F7 -10.3(6) . . . . ?
C54 C53 C56 F8 111.0(4) . . . . ?
C54 C53 C56 F9 -132.6(4) . . . . ?
C55 C51 C52 C53 -178.8(4) . . . . ?
C56 C53 C54 C49 -174.7(4) . . . . ?
C57 C58 C59 C60 -0.5(6) . . . . ?
C57 C58 C59 C63 177.1(3) . . . . ?
C58 C57 C62 C61 -1.4(5) . . . . ?
C58 C57 B1 C41 19.6(5) . . . . ?
C58 C57 B1 C49 137.7(3) . . . . ?
C58 C57 B1 C65 -104.1(4) . . . . ?
C58 C59 C60 C61 0.3(5) . . . . ?
C58 C59 C63 F16 151.4(5) . . . . ?
C58 C59 C63 F17 -86.8(5) . . . . ?
C58 C59 C63 F18 30.0(6) . . . . ?
C59 C60 C61 C62 -0.7(5) . . . . ?
C59 C60 C61 C64 178.9(3) . . . . ?
C60 C59 C63 F16 -31.0(6) . . . . ?
C60 C59 C63 F17 90.8(5) . . . . ?
C60 C59 C63 F18 -152.4(4) . . . . ?
C60 C61 C62 C57 1.3(5) . . . . ?
C60 C61 C64 F13 12.5(5) . . . . ?
C60 C61 C64 F14 132.9(4) . . . . ?
C60 C61 C64 F15 -108.3(4) . . . . ?
C62 C57 C58 C59 1.0(5) . . . . ?
C62 C57 B1 C41 -166.2(3) . . . . ?
C62 C57 B1 C49 -48.1(4) . . . . ?
C62 C57 B1 C65 70.1(4) . . . . ?
C62 C61 C64 F13 -167.9(3) . . . . ?
C62 C61 C64 F14 -47.4(5) . . . . ?
C62 C61 C64 F15 71.3(5) . . . . ?
C63 C59 C60 C61 -177.3(3) . . . . ?
C64 C61 C62 C57 -178.3(3) . . . . ?
C65 C66 C67 C68 0.4(6) . . . . ?
C65 C66 C67 C72 -178.7(4) . . . . ?
C66 C65 C70 C69 -0.8(5) . . . . ?
C66 C65 B1 C41 142.7(3) . . . . ?
C66 C65 B1 C49 25.2(4) . . . . ?
C66 C65 B1 C57 -94.8(4) . . . . ?
C66 C67 C68 C69 -0.1(6) . . . . ?
C66 C67 C72 F22 100.1(4) . . . . ?
C66 C67 C72 F23 -140.8(4) . . . . ?
C66 C67 C72 F24 -20.7(5) . . . . ?
C67 C68 C69 C70 -0.8(6) . . . . ?
C67 C68 C69 C71 177.9(4) . . . . ?
C68 C67 C72 F22 -79.0(5) . . . . ?
C68 C67 C72 F23 40.1(5) . . . . ?
C68 C67 C72 F24 160.2(3) . . . . ?
C68 C69 C70 C65 1.2(6) . . . . ?
C68 C69 C71 F19 173.4(4) . . . . ?
C68 C69 C71 F20 51.7(5) . . . . ?
C68 C69 C71 F21 -67.3(5) . . . . ?
C70 C65 C66 C67 0.0(5) . . . . ?
C70 C65 B1 C41 -44.3(5) . . . . ?
C70 C65 B1 C49 -161.8(3) . . . . ?
C70 C65 B1 C57 78.3(4) . . . . ?
C70 C69 C71 F19 -7.9(6) . . . . ?
C70 C69 C71 F20 -129.7(4) . . . . ?
C70 C69 C71 F21 111.4(4) . . . . ?
C71 C69 C70 C65 -177.4(4) . . . . ?
C72 C67 C68 C69 179.0(4) . . . . ?
B1 C41 C42 C43 -175.8(3) . . . . ?
B1 C41 C46 C45 175.0(4) . . . . ?
B1 C49 C50 C51 -177.3(3) . . . . ?
B1 C49 C54 C53 177.2(3) . . . . ?
B1 C57 C58 C59 175.5(3) . . . . ?
B1 C57 C62 C61 -176.1(3) . . . . ?
B1 C65 C66 C67 173.5(3) . . . . ?
B1 C65 C70 C69 -174.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-07
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.610
_oxdiff_exptl_absorpt_empirical_full_min 0.463
####################################################################### 
# 
# 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_Complex_4
_database_code_depnum_ccdc_archive 'CCDC 1521962'
_audit_update_record             
;
2016-12-10 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_audit_creation_date             2016-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H35 Ir N O2 P2, C32 H12 B F24'
_chemical_formula_sum            'C74 H47 B F24 Ir N O2 P2'
_chemical_formula_weight         1703.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C74H48B1F24Ir1N1O2P2
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'
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.26025(19)
_cell_length_b                   15.46771(19)
_cell_length_c                   17.3328(2)
_cell_angle_alpha                90.9277(10)
_cell_angle_beta                 110.5820(12)
_cell_angle_gamma                103.1837(11)
_cell_volume                     3465.25(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39091
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.9000
_cell_measurement_theta_min      3.7850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.172
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43g (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 5 6 0.0183
8 -7 -4 0.0403
6 5 -7 0.0486
-6 -5 7 0.0486
-6 -2 -4 0.0275
4 2 4 0.0235
2 0 -11 0.0499
-2 0 11 0.0359

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'From diisopropylether'
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.9988 4.9956 5.9995 0.2401 0.5961 -0.8173
7.9987 -6.9967 -4.0006 -0.3653 -0.7275 0.5996
6.0003 5.0045 -6.9966 0.2211 0.2938 0.9219
-6.0003 -5.0045 6.9966 -0.2211 -0.2938 -0.9219
-6.0015 -1.9996 -4.0009 0.7567 -0.3876 -0.5162
4.4014 1.9993 4.0007 -0.6372 0.3719 0.3684
1.9984 0.0052 -10.9982 0.7827 -0.3603 0.4841
-1.9984 -0.0052 10.9982 -0.7827 0.3603 -0.4841

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65797
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.403
_diffrn_reflns_theta_min         3.419
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    1.30    --  -37.09  77.00 120.00   94
  2  ω    -54.00  30.00   1.00    1.30    --  -37.09  57.00   0.00   84
  3  ω    -54.00  30.00   1.00    1.30    --  -37.09  57.00 -30.00   84
  4  ω   -104.00 -20.00   1.00    1.30    --  -37.09 -57.00-180.00   84
  5  ω   -104.00 -20.00   1.00    1.30    --  -37.09 -57.00  30.00   84
  6  ω     41.00 132.00   1.00    5.19    --  111.00 -30.00  30.00   91
  7  ω     42.00 144.00   1.00    5.19    --  111.00 -89.00 151.26  102
  8  ω     84.00 178.00   1.00    5.19    --  111.00  77.00  60.00   94
  9  ω    -64.00  30.00   1.00    1.30    --  -37.09  77.00  30.00   94
 10  ω      4.00  33.00   1.00    1.30    --   37.09  88.00  43.50   29
 11  ω    -30.00  54.00   1.00    1.30    --   37.09 -57.00 120.00   84
 12  ω     18.00 106.00   1.00    1.30    --   37.09  38.00 120.00   88
 13  ω     20.00 104.00   1.00    1.30    --   37.09  57.00 -60.00   84
 14  ω     20.00 104.00   1.00    1.30    --   37.09  57.00  30.00   84
 15  ω    -30.00  54.00   1.00    1.30    --   37.09 -57.00 150.00   84
 16  ω      4.00  33.00   1.00    1.30    --   37.09  88.00-158.52   29
 17  ω      3.00  32.00   1.00    1.30    --   37.09  90.00 -80.58   29
 18  ω    -30.00  54.00   1.00    1.30    --   37.09 -57.00-150.00   84
 19  ω    -34.00  66.00   1.00    1.30    --   37.09 -19.00-180.00  100
 20  ω    -30.00  64.00   1.00    1.30    --   37.09 -77.00  30.00   94
 21  ω    -12.00  71.00   1.00    1.30    --   37.09 -90.00-148.33   83
 22  ω    -30.00  54.00   1.00    1.30    --   37.09 -57.00  90.00   84
 23  ω     42.00 145.00   1.00    5.19    --  111.00 -90.00  51.44  103
 24  ω     42.00 145.00   1.00    5.19    --  111.00 -90.00 141.72  103
 25  ω     41.00 132.00   1.00    5.19    --  111.00 -30.00 120.00   91
 26  ω     43.00 138.00   1.00    5.19    --  111.00 -77.00-180.00   95
 27  ω     43.00 128.00   1.00    5.19    --  111.00 -45.00 -90.00   85
 28  ω     94.00 178.00   1.00    5.19    --  111.00  45.00  60.00   84
 29  ω     42.00 144.00   1.00    5.19    --  111.00 -89.00 124.82  102
 30  ω     94.00 178.00   1.00    5.19    --  111.00  45.00-180.00   84
 31  ω     73.00 178.00   1.00    5.19    --  111.00  15.00   0.00  105
 32  ω     84.00 178.00   1.00    5.19    --  111.00  77.00   0.00   94
 33  ω     90.00 178.00   1.00    5.19    --  111.00  30.00 -60.00   88
 34  ω     42.00 145.00   1.00    5.19    --  111.00 -90.00 -34.19  103
 35  ω     42.00 145.00   1.00    5.19    --  111.00 -90.00-107.45  103
 36  ω    -64.00  30.00   1.00    1.30    --  -37.09  77.00   0.00   94
 37  ω   -108.00  -8.00   1.00    1.30    --  -37.09 -19.00-180.00  100
 38  ω   -105.00 -10.00   1.00    1.30    --  -37.09 -77.00 -90.00   95
 39  ω   -105.00 -10.00   1.00    1.30    --  -37.09 -77.00 150.00   95
 40  ω   -105.00 -10.00   1.00    1.30    --  -37.09 -77.00 120.00   95
 41  ω   -104.00 -20.00   1.00    1.30    --  -37.09 -57.00-150.00   84
 42  ω   -105.00 -10.00   1.00    1.30    --  -37.09 -77.00   0.00   95
 43  ω   -105.00 -10.00   1.00    1.30    --  -37.09 -77.00  30.00   95
 44  ω   -104.00 -20.00   1.00    1.30    --  -37.09 -57.00 120.00   84
 45  ω    -12.00  71.00   1.00    1.30    --   37.09 -90.00  35.81   83
 46  ω     10.00 105.00   1.00    1.30    --   37.09  77.00-180.00   95
 47  ω     18.00 106.00   1.00    1.30    --   37.09  38.00  30.00   88
 48  ω     18.00 106.00   1.00    1.30    --   37.09  38.00 -60.00   88
 49  ω    -30.00  64.00   1.00    1.30    --   37.09 -77.00-120.00   94
 50  ω     10.00 105.00   1.00    1.30    --   37.09  77.00 120.00   95
 51  ω     10.00 105.00   1.00    1.30    --   37.09  77.00 150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0746887000
_diffrn_orient_matrix_UB_12      0.0152778000
_diffrn_orient_matrix_UB_13      -0.0847305000
_diffrn_orient_matrix_UB_21      0.0097529000
_diffrn_orient_matrix_UB_22      0.0953586000
_diffrn_orient_matrix_UB_23      0.0345796000
_diffrn_orient_matrix_UB_31      0.0923521000
_diffrn_orient_matrix_UB_32      0.0354375000
_diffrn_orient_matrix_UB_33      -0.0272181000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12682
_reflns_number_total             13690
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43g (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.511
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         13690
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+8.6568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          
'Disorder was modeled with the appropriate similiarity restraints.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C74-F23 \\sim C74-F22 \\sim C74-F24
 with sigma of 0.02
 C74A-F23 \\sim C74A-F22A \\sim C74A-F24A
 with sigma of 0.02
 C74-C69 \\sim C74A-C69
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C41-N1 \\sim N1-C41A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F22A \\sim F22: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C74A \\sim C74: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
F24A \\sim F24: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C18 \\sim C18A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C42A \\sim C42: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C41A \\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C20A \\sim C20: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C16A \\sim C16: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C17A \\sim C17: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C19A \\sim C19: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Others
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18)=Sof(H18)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(F22A)=Sof(F24A)=Sof(C74A)=1-FVAR(1)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18A)=Sof(H18A)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20)=Sof(F22)=Sof(F24)=Sof(C74)=FVAR(1)
 Sof(C41)=Sof(C42)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(2)
 Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C27(H27A,H27B), C28(H28A,H28B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C22(H22), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C16A(H16A), C17A(H17A),
 C18(H18), C19A(H19A), C20A(H20A), C16(H16), C17(H17), C18A(H18A), C19(H19),
 C20(H20), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54), C56(H56), C60(H60),
  C62(H62), C64(H64), C68(H68), C70(H70), C72(H72)
5.c Idealised Me refined as rotating group:
 C42A(H42A,H42B,H42C), C42(H42D,H42E,H42F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.96312(2) 0.82054(2) 0.21461(2) 0.03137(6) Uani 1 1 d . . . . .
P1 P 0.98635(8) 0.68293(6) 0.18381(7) 0.0416(3) Uani 1 1 d . . . . .
P2 P 0.94391(7) 0.95162(6) 0.26144(6) 0.0315(2) Uani 1 1 d . . . . .
O1 O 1.0524(2) 0.8450(2) 0.39902(17) 0.0466(7) Uani 1 1 d . . . . .
O2 O 1.0109(3) 1.0959(2) 0.0445(2) 0.0517(8) Uani 1 1 d . . . . .
N1 N 0.8868(3) 0.8324(2) 0.09064(19) 0.0351(7) Uani 1 1 d D . . . .
C1 C 1.0291(3) 0.7977(3) 0.3264(3) 0.0429(10) Uani 1 1 d . . . . .
C2 C 1.1059(4) 0.7998(3) 0.4689(3) 0.0552(13) Uani 1 1 d . . . . .
H2A H 1.0647 0.7827 0.5030 0.066 Uiso 1 1 calc R . . . .
H2B H 1.1725 0.8381 0.5031 0.066 Uiso 1 1 calc R . . . .
C3 C 1.1187(3) 0.7201(3) 0.4293(3) 0.0505(12) Uani 1 1 d . . . . .
C4 C 1.1690(3) 0.6529(4) 0.4567(4) 0.0611(16) Uani 1 1 d . . . . .
H4 H 1.2049 0.6511 0.5128 0.073 Uiso 1 1 calc R . . . .
C5 C 1.1640(3) 0.5883(4) 0.3974(4) 0.0625(17) Uani 1 1 d . . . . .
H5 H 1.1976 0.5433 0.4152 0.075 Uiso 1 1 calc R . . . .
C6 C 1.1108(3) 0.5878(3) 0.3125(3) 0.0522(13) Uani 1 1 d . . . . .
H6 H 1.1089 0.5433 0.2749 0.063 Uiso 1 1 calc R . . . .
C7 C 1.0606(3) 0.6551(3) 0.2851(3) 0.0470(11) Uani 1 1 d . . . . .
C8 C 1.0683(3) 0.7189(3) 0.3448(3) 0.0429(11) Uani 1 1 d . . . . .
C9 C 1.0627(3) 0.6722(2) 0.1216(3) 0.0418(10) Uani 1 1 d . . . . .
C10 C 1.1668(3) 0.7191(3) 0.1525(3) 0.0498(12) Uani 1 1 d . . . . .
H10 H 1.1939 0.7543 0.2030 0.060 Uiso 1 1 calc R . . . .
C11 C 1.2296(4) 0.7134(3) 0.1088(3) 0.0556(13) Uani 1 1 d . . . . .
H11 H 1.2990 0.7441 0.1302 0.067 Uiso 1 1 calc R . . . .
C12 C 1.1897(4) 0.6622(3) 0.0329(3) 0.0559(13) Uani 1 1 d . . . . .
H12 H 1.2321 0.6579 0.0035 0.067 Uiso 1 1 calc R . . . .
C13 C 1.0858(4) 0.6174(3) 0.0012(3) 0.0539(12) Uani 1 1 d . . . . .
H13 H 1.0584 0.5841 -0.0504 0.065 Uiso 1 1 calc R . . . .
C14 C 1.0227(4) 0.6216(3) 0.0450(3) 0.0470(11) Uani 1 1 d . . . . .
H14 H 0.9534 0.5906 0.0234 0.056 Uiso 1 1 calc R . . . .
C15 C 0.8675(4) 0.5946(3) 0.1423(3) 0.0516(12) Uani 1 1 d . . . . .
C21 C 0.8731(3) 1.0138(3) 0.1832(2) 0.0354(8) Uani 1 1 d . . . . .
C22 C 0.7747(3) 1.0226(3) 0.1767(3) 0.0488(11) Uani 1 1 d . . . . .
H22 H 0.7443 0.9960 0.2127 0.059 Uiso 1 1 calc R . . . .
C23 C 0.7225(4) 1.0713(4) 0.1163(3) 0.0583(13) Uani 1 1 d . . . . .
H23 H 0.6576 1.0772 0.1127 0.070 Uiso 1 1 calc R . . . .
C24 C 0.7659(4) 1.1107(3) 0.0620(3) 0.0536(12) Uani 1 1 d . . . . .
H24 H 0.7308 1.1430 0.0218 0.064 Uiso 1 1 calc R . . . .
C25 C 0.8628(3) 1.1016(3) 0.0678(3) 0.0419(9) Uani 1 1 d . . . . .
C26 C 0.9151(3) 1.0525(3) 0.1279(2) 0.0348(8) Uani 1 1 d . . . . .
C27 C 1.0174(3) 1.0576(3) 0.1203(3) 0.0405(9) Uani 1 1 d . . . . .
H27A H 1.0730 1.0950 0.1669 0.049 Uiso 1 1 calc R . . . .
H27B H 1.0296 0.9986 0.1181 0.049 Uiso 1 1 calc R . . . .
C28 C 0.9262(4) 1.1377(3) 0.0196(3) 0.0481(11) Uani 1 1 d . . . . .
H28A H 0.8866 1.1234 -0.0393 0.058 Uiso 1 1 calc R . . . .
H28B H 0.9512 1.2021 0.0317 0.058 Uiso 1 1 calc R . . . .
C29 C 1.0646(3) 1.0360(3) 0.3145(2) 0.0327(8) Uani 1 1 d . . . . .
C30 C 1.0635(3) 1.1232(3) 0.3349(3) 0.0419(9) Uani 1 1 d . . . . .
H30 H 1.0009 1.1378 0.3252 0.050 Uiso 1 1 calc R . . . .
C31 C 1.1554(4) 1.1882(3) 0.3696(3) 0.0497(11) Uani 1 1 d . . . . .
H31 H 1.1543 1.2460 0.3841 0.060 Uiso 1 1 calc R . . . .
C32 C 1.2488(4) 1.1678(3) 0.3827(3) 0.0484(11) Uani 1 1 d . . . . .
H32 H 1.3102 1.2120 0.4051 0.058 Uiso 1 1 calc R . . . .
C33 C 1.2512(3) 1.0819(3) 0.3625(3) 0.0418(9) Uani 1 1 d . . . . .
H33 H 1.3141 1.0680 0.3719 0.050 Uiso 1 1 calc R . . . .
C34 C 1.1597(3) 1.0163(3) 0.3284(2) 0.0354(8) Uani 1 1 d . . . . .
H34 H 1.1616 0.9585 0.3146 0.043 Uiso 1 1 calc R . . . .
C35 C 0.8693(3) 0.9316(3) 0.3291(3) 0.0455(10) Uani 1 1 d . . . . .
C36 C 0.8916(4) 0.9829(3) 0.4013(3) 0.0487(11) Uani 1 1 d . . . . .
H36 H 0.9499 1.0306 0.4203 0.058 Uiso 1 1 calc R . . . .
C37 C 0.8271(4) 0.9639(4) 0.4467(3) 0.0641(15) Uani 1 1 d . . . . .
H37 H 0.8432 0.9985 0.4961 0.077 Uiso 1 1 calc R . . . .
C38 C 0.7396(5) 0.8941(5) 0.4188(3) 0.0771(19) Uani 1 1 d . . . . .
H38 H 0.6964 0.8821 0.4490 0.093 Uiso 1 1 calc R . . . .
C39 C 0.7162(5) 0.8417(5) 0.3456(4) 0.083(2) Uani 1 1 d . . . . .
H39 H 0.6564 0.7954 0.3258 0.099 Uiso 1 1 calc R . . . .
C40 C 0.7816(4) 0.8585(4) 0.3024(3) 0.0656(16) Uani 1 1 d . . . . .
H40 H 0.7679 0.8212 0.2550 0.079 Uiso 1 1 calc R . . . .
C16A C 0.8508(17) 0.5240(13) 0.1692(12) 0.038(4) Uani 0.495(6) 1 d . U P A 1
H16A H 0.9035 0.5090 0.2122 0.046 Uiso 0.495(6) 1 calc R . P A 1
C17A C 0.7500(17) 0.4618(14) 0.1360(14) 0.053(5) Uani 0.495(6) 1 d . U P A 1
H17A H 0.7352 0.4114 0.1623 0.063 Uiso 0.495(6) 1 calc R . P A 1
C18 C 0.6760(15) 0.4777(13) 0.0652(10) 0.042(4) Uani 0.495(6) 1 d . U P A 1
H18 H 0.6105 0.4387 0.0437 0.051 Uiso 0.495(6) 1 calc R . P A 1
C19A C 0.7003(7) 0.5517(6) 0.0270(6) 0.048(2) Uani 0.495(6) 1 d . U P A 1
H19A H 0.6509 0.5621 -0.0213 0.058 Uiso 0.495(6) 1 calc R . P A 1
C20A C 0.7962(7) 0.6112(6) 0.0586(6) 0.051(3) Uani 0.495(6) 1 d . U P A 1
H20A H 0.8159 0.6583 0.0304 0.061 Uiso 0.495(6) 1 calc R . P A 1
C16 C 0.8632(18) 0.5026(11) 0.1560(11) 0.036(3) Uani 0.505(6) 1 d . U P A 2
H16 H 0.9238 0.4862 0.1852 0.043 Uiso 0.505(6) 1 calc R . P A 2
C17 C 0.7721(17) 0.4392(12) 0.1269(12) 0.045(4) Uani 0.505(6) 1 d . U P A 2
H17 H 0.7723 0.3793 0.1309 0.054 Uiso 0.505(6) 1 calc R . P A 2
C18A C 0.6812(17) 0.4619(14) 0.0923(10) 0.049(4) Uani 0.505(6) 1 d . U P A 2
H18A H 0.6200 0.4173 0.0705 0.059 Uiso 0.505(6) 1 calc R . P A 2
C19 C 0.6781(7) 0.5493(7) 0.0889(7) 0.058(3) Uani 0.505(6) 1 d . U P A 2
H19 H 0.6153 0.5645 0.0663 0.070 Uiso 0.505(6) 1 calc R . P A 2
C20 C 0.7697(7) 0.6148(6) 0.1195(7) 0.050(2) Uani 0.505(6) 1 d . U P A 2
H20 H 0.7673 0.6741 0.1254 0.060 Uiso 0.505(6) 1 calc R . P A 2
C41A C 0.863(3) 0.841(3) 0.0225(11) 0.043(5) Uani 0.27(4) 1 d D U P B 2
C42A C 0.802(5) 0.865(2) -0.0567(17) 0.115(16) Uani 0.27(4) 1 d D U P B 2
H42A H 0.8172 0.8401 -0.1004 0.172 Uiso 0.27(4) 1 calc GR . P B 2
H42B H 0.8180 0.9293 -0.0556 0.172 Uiso 0.27(4) 1 calc GR . P B 2
H42C H 0.7296 0.8433 -0.0663 0.172 Uiso 0.27(4) 1 calc GR . P B 2
C41 C 0.8349(9) 0.8317(12) 0.0242(5) 0.038(2) Uani 0.73(4) 1 d D U P B 1
C42 C 0.7718(6) 0.8286(16) -0.0628(5) 0.101(6) Uani 0.73(4) 1 d D U P B 1
H42D H 0.7987 0.7986 -0.0960 0.152 Uiso 0.73(4) 1 calc GR . P B 1
H42E H 0.7732 0.8883 -0.0775 0.152 Uiso 0.73(4) 1 calc GR . P B 1
H42F H 0.7019 0.7968 -0.0723 0.152 Uiso 0.73(4) 1 calc GR . P B 1
F1 F 0.2760(5) -0.0336(3) 0.1676(4) 0.153(2) Uani 1 1 d . . . . .
F2 F 0.3992(5) -0.0372(2) 0.2665(2) 0.147(3) Uani 1 1 d . . . . .
F3 F 0.3837(5) -0.0866(2) 0.1473(3) 0.135(2) Uani 1 1 d . . . . .
F4 F 0.4227(3) 0.2213(3) -0.03690(18) 0.0753(10) Uani 1 1 d . . . . .
F5 F 0.4924(3) 0.11212(18) -0.03396(16) 0.0588(8) Uani 1 1 d . . . . .
F6 F 0.5859(2) 0.24180(18) 0.01790(16) 0.0526(7) Uani 1 1 d . . . . .
F7 F 0.9275(3) 0.2549(2) 0.3562(2) 0.0764(11) Uani 1 1 d . . . . .
F8 F 0.8810(2) 0.2893(2) 0.23293(18) 0.0704(9) Uani 1 1 d . . . . .
F9 F 1.0082(2) 0.3738(2) 0.3273(2) 0.0719(10) Uani 1 1 d . . . . .
F10 F 0.8453(3) 0.64900(18) 0.3765(2) 0.0698(9) Uani 1 1 d . . . . .
F11 F 0.94678(18) 0.60549(17) 0.48211(17) 0.0509(6) Uani 1 1 d . . . . .
F12 F 0.79399(19) 0.60318(18) 0.4749(2) 0.0593(8) Uani 1 1 d . . . . .
F13 F 0.4373(4) 0.3449(2) 0.6142(3) 0.1199(19) Uani 1 1 d . . . . .
F14 F 0.5607(3) 0.4512(2) 0.61162(17) 0.0666(8) Uani 1 1 d . . . . .
F15 F 0.4121(2) 0.4295(2) 0.5165(2) 0.0624(8) Uani 1 1 d . . . . .
F16 F 0.5500(2) 0.06816(17) 0.56869(16) 0.0502(6) Uani 1 1 d . . . . .
F17 F 0.6500(2) 0.07696(18) 0.49958(17) 0.0519(6) Uani 1 1 d . . . . .
F18 F 0.7032(2) 0.15394(19) 0.61880(16) 0.0582(8) Uani 1 1 d . . . . .
F19 F 0.1433(2) 0.3037(3) 0.1689(4) 0.136(2) Uani 1 1 d . . . . .
F20 F 0.1843(3) 0.3879(3) 0.2802(3) 0.1003(15) Uani 1 1 d . . . . .
F21 F 0.1338(2) 0.4388(2) 0.1631(2) 0.0663(9) Uani 1 1 d . . . . .
F23 F 0.5824(2) 0.63857(19) 0.2110(2) 0.0679(8) Uani 1 1 d D . . . .
C43 C 0.5074(2) 0.2258(2) 0.2305(2) 0.0229(6) Uani 1 1 d . . . . .
C44 C 0.4590(3) 0.1395(2) 0.2397(2) 0.0281(7) Uani 1 1 d . . . . .
H44 H 0.4462 0.1291 0.2882 0.034 Uiso 1 1 calc R . . . .
C45 C 0.4292(3) 0.0682(2) 0.1786(2) 0.0344(8) Uani 1 1 d . . . . .
C46 C 0.4430(3) 0.0809(3) 0.1042(2) 0.0359(8) Uani 1 1 d . . . . .
H46 H 0.4231 0.0334 0.0635 0.043 Uiso 1 1 calc R . . . .
C47 C 0.4873(3) 0.1668(2) 0.0921(2) 0.0311(8) Uani 1 1 d . . . . .
C48 C 0.5194(3) 0.2367(2) 0.1540(2) 0.0274(7) Uani 1 1 d . . . . .
H48 H 0.5503 0.2932 0.1445 0.033 Uiso 1 1 calc R . . . .
C49 C 0.3797(5) -0.0225(3) 0.1930(3) 0.0629(16) Uani 1 1 d . . . . .
C50 C 0.4965(4) 0.1852(3) 0.0097(3) 0.0406(9) Uani 1 1 d . . . . .
C51 C 0.6666(2) 0.3633(2) 0.32098(19) 0.0212(6) Uani 1 1 d . . . . .
C52 C 0.7379(3) 0.3244(2) 0.3048(2) 0.0243(7) Uani 1 1 d . . . . .
H52 H 0.7154 0.2671 0.2773 0.029 Uiso 1 1 calc R . . . .
C53 C 0.8425(3) 0.3694(2) 0.3289(2) 0.0281(7) Uani 1 1 d . . . . .
C54 C 0.8798(3) 0.4547(2) 0.3693(2) 0.0288(7) Uani 1 1 d . . . . .
H54 H 0.9491 0.4846 0.3842 0.035 Uiso 1 1 calc R . . . .
C55 C 0.8106(3) 0.4945(2) 0.3868(2) 0.0257(7) Uani 1 1 d . . . . .
C56 C 0.7074(2) 0.4494(2) 0.3643(2) 0.0228(6) Uani 1 1 d . . . . .
H56 H 0.6634 0.4771 0.3784 0.027 Uiso 1 1 calc R . . . .
C57 C 0.9138(3) 0.3219(3) 0.3106(3) 0.0353(8) Uani 1 1 d . . . . .
C58 C 0.8480(3) 0.5876(3) 0.4296(3) 0.0353(8) Uani 1 1 d . . . . .
C59 C 0.5388(2) 0.2884(2) 0.3889(2) 0.0220(6) Uani 1 1 d . . . . .
C60 C 0.5066(3) 0.3414(2) 0.4358(2) 0.0271(7) Uani 1 1 d . . . . .
H60 H 0.4810 0.3890 0.4128 0.033 Uiso 1 1 calc R . . . .
C61 C 0.5117(3) 0.3252(3) 0.5156(2) 0.0350(8) Uani 1 1 d . . . . .
C62 C 0.5483(3) 0.2552(3) 0.5521(2) 0.0363(9) Uani 1 1 d . . . . .
H62 H 0.5509 0.2445 0.6053 0.044 Uiso 1 1 calc R . . . .
C63 C 0.5811(3) 0.2011(3) 0.5079(2) 0.0298(7) Uani 1 1 d . . . . .
C64 C 0.5776(2) 0.2184(2) 0.4280(2) 0.0255(7) Uani 1 1 d . . . . .
H64 H 0.6018 0.1823 0.3999 0.031 Uiso 1 1 calc R . . . .
C65 C 0.4797(5) 0.3874(3) 0.5643(3) 0.0530(13) Uani 1 1 d . . . . .
C66 C 0.6210(3) 0.1255(3) 0.5478(2) 0.0412(9) Uani 1 1 d . . . . .
C67 C 0.4703(2) 0.3798(2) 0.25631(19) 0.0231(6) Uani 1 1 d . . . . .
C68 C 0.5042(3) 0.4596(3) 0.2271(2) 0.0331(8) Uani 1 1 d . . . . .
H68 H 0.5725 0.4762 0.2303 0.040 Uiso 1 1 calc R . . . .
C69 C 0.4401(3) 0.5156(3) 0.1933(3) 0.0461(11) Uani 1 1 d D . . . .
C70 C 0.3369(3) 0.4923(3) 0.1843(2) 0.0374(9) Uani 1 1 d . . . . .
H70 H 0.2937 0.5295 0.1615 0.045 Uiso 1 1 calc R . . . .
C71 C 0.3002(3) 0.4122(3) 0.2102(2) 0.0314(8) Uani 1 1 d . . . . .
C72 C 0.3654(3) 0.3571(2) 0.2457(2) 0.0300(7) Uani 1 1 d . . . . .
H72 H 0.3383 0.3037 0.2629 0.036 Uiso 1 1 calc R . . . .
C73 C 0.1905(3) 0.3850(4) 0.2037(4) 0.0602(14) Uani 1 1 d . . . . .
B1 B 0.5445(3) 0.3129(2) 0.2990(2) 0.0215(7) Uani 1 1 d . . . . .
F22A F 0.5055(6) 0.5708(5) 0.0845(4) 0.072(2) Uani 0.495(6) 1 d D U P A 1
F24A F 0.4218(8) 0.6423(8) 0.1252(9) 0.117(6) Uani 0.495(6) 1 d D U P A 1
C74A C 0.4866(7) 0.5917(6) 0.1517(6) 0.042(2) Uani 0.495(6) 1 d D U P A 1
F22 F 0.4523(4) 0.6752(3) 0.2214(4) 0.0592(18) Uani 0.505(6) 1 d D U P A 2
F24 F 0.4525(8) 0.6259(6) 0.1073(4) 0.075(3) Uani 0.505(6) 1 d D U P A 2
C74 C 0.4831(6) 0.6170(6) 0.1880(5) 0.044(2) Uani 0.505(6) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.3097(10) . ?
Ir1 P2 2.2805(10) . ?
Ir1 N1 2.072(3) . ?
Ir1 C1 1.912(4) . ?
P1 C7 1.821(4) . ?
P1 C9 1.810(5) . ?
P1 C15 1.819(5) . ?
P2 C21 1.819(4) . ?
P2 C29 1.826(4) . ?
P2 C35 1.828(4) . ?
O1 C1 1.340(5) . ?
O1 C2 1.470(5) . ?
O2 C27 1.430(5) . ?
O2 C28 1.436(5) . ?
N1 C41A 1.126(15) . ?
N1 C41 1.127(7) . ?
C1 C8 1.448(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.479(8) . ?
C3 C4 1.392(7) . ?
C3 C8 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(6) . ?
C7 C8 1.376(7) . ?
C9 C10 1.398(6) . ?
C9 C14 1.389(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(7) . ?
C14 H14 0.9300 . ?
C15 C16A 1.20(2) . ?
C15 C20A 1.516(10) . ?
C15 C16 1.437(18) . ?
C15 C20 1.420(10) . ?
C21 C22 1.406(6) . ?
C21 C26 1.376(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.397(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(7) . ?
C25 C26 1.399(6) . ?
C25 C28 1.464(7) . ?
C26 C27 1.495(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.394(5) . ?
C29 C34 1.397(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.368(6) . ?
C35 C40 1.411(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.372(7) . ?
C40 H40 0.9300 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.45(3) . ?
C17A H17A 0.9300 . ?
C17A C18 1.38(3) . ?
C18 H18 0.9300 . ?
C18 C19A 1.37(2) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.378(13) . ?
C20A H20A 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.36(3) . ?
C17 H17 0.9300 . ?
C17 C18A 1.35(3) . ?
C18A H18A 0.9300 . ?
C18A C19 1.36(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(12) . ?
C20 H20 0.9300 . ?
C41A C42A 1.458(17) . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C41 C42 1.452(9) . ?
C42 H42D 0.9600 . ?
C42 H42E 0.9600 . ?
C42 H42F 0.9600 . ?
F1 C49 1.355(9) . ?
F2 C49 1.241(6) . ?
F3 C49 1.282(6) . ?
F4 C50 1.325(5) . ?
F5 C50 1.329(5) . ?
F6 C50 1.331(5) . ?
F7 C57 1.321(5) . ?
F8 C57 1.309(5) . ?
F9 C57 1.329(5) . ?
F10 C58 1.329(5) . ?
F11 C58 1.343(4) . ?
F12 C58 1.331(5) . ?
F13 C65 1.323(5) . ?
F14 C65 1.330(6) . ?
F15 C65 1.335(6) . ?
F16 C66 1.342(5) . ?
F17 C66 1.341(5) . ?
F18 C66 1.348(5) . ?
F19 C73 1.305(7) . ?
F20 C73 1.360(7) . ?
F21 C73 1.330(5) . ?
F23 C74A 1.408(9) . ?
F23 C74 1.288(9) . ?
C43 C44 1.396(5) . ?
C43 C48 1.404(5) . ?
C43 B1 1.638(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.397(5) . ?
C45 C46 1.381(5) . ?
C45 C49 1.487(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(5) . ?
C47 C48 1.386(5) . ?
C47 C50 1.505(5) . ?
C48 H48 0.9300 . ?
C51 C52 1.396(4) . ?
C51 C56 1.408(5) . ?
C51 B1 1.640(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.401(5) . ?
C53 C54 1.378(5) . ?
C53 C57 1.495(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.389(5) . ?
C55 C56 1.387(5) . ?
C55 C58 1.498(5) . ?
C56 H56 0.9300 . ?
C59 C60 1.398(5) . ?
C59 C64 1.404(5) . ?
C59 B1 1.636(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.390(5) . ?
C61 C62 1.375(6) . ?
C61 C65 1.513(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.385(6) . ?
C63 C64 1.400(5) . ?
C63 C66 1.490(6) . ?
C64 H64 0.9300 . ?
C67 C68 1.391(5) . ?
C67 C72 1.400(5) . ?
C67 B1 1.646(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.389(5) . ?
C69 C70 1.384(6) . ?
C69 C74A 1.535(9) . ?
C69 C74 1.566(10) . ?
C70 H70 0.9300 . ?
C70 C71 1.377(6) . ?
C71 C72 1.395(5) . ?
C71 C73 1.487(6) . ?
C72 H72 0.9300 . ?
F22A C74A 1.335(10) . ?
F24A C74A 1.311(10) . ?
F22 C74 1.295(10) . ?
F24 C74 1.331(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ir1 P1 172.84(4) . . ?
N1 Ir1 P1 92.05(9) . . ?
N1 Ir1 P2 94.71(9) . . ?
C1 Ir1 P1 83.16(14) . . ?
C1 Ir1 P2 89.98(14) . . ?
C1 Ir1 N1 174.61(15) . . ?
C7 P1 Ir1 102.75(17) . . ?
C9 P1 Ir1 120.50(13) . . ?
C9 P1 C7 104.0(2) . . ?
C9 P1 C15 106.9(2) . . ?
C15 P1 Ir1 114.49(16) . . ?
C15 P1 C7 106.8(2) . . ?
C21 P2 Ir1 116.36(13) . . ?
C21 P2 C29 101.23(18) . . ?
C21 P2 C35 103.4(2) . . ?
C29 P2 Ir1 114.95(13) . . ?
C29 P2 C35 109.32(19) . . ?
C35 P2 Ir1 110.66(17) . . ?
C1 O1 C2 111.2(4) . . ?
C27 O2 C28 109.5(3) . . ?
C41A N1 Ir1 167(2) . . ?
C41 N1 Ir1 171.3(8) . . ?
O1 C1 Ir1 131.7(3) . . ?
O1 C1 C8 107.1(4) . . ?
C8 C1 Ir1 121.2(3) . . ?
O1 C2 H2A 110.9 . . ?
O1 C2 H2B 110.9 . . ?
O1 C2 C3 104.3(4) . . ?
H2A C2 H2B 108.9 . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
C4 C3 C2 135.7(5) . . ?
C8 C3 C2 106.6(4) . . ?
C8 C3 C4 117.7(5) . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.9(5) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(5) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(5) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 P1 134.5(4) . . ?
C8 C7 P1 108.7(3) . . ?
C8 C7 C6 116.7(4) . . ?
C3 C8 C1 110.6(4) . . ?
C7 C8 C1 123.8(4) . . ?
C7 C8 C3 125.5(4) . . ?
C10 C9 P1 117.4(3) . . ?
C14 C9 P1 123.5(4) . . ?
C14 C9 C10 119.1(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C16A C15 P1 125.8(11) . . ?
C16A C15 C20A 120.9(11) . . ?
C20A C15 P1 112.3(5) . . ?
C16 C15 P1 123.0(10) . . ?
C20 C15 P1 120.5(5) . . ?
C20 C15 C16 113.2(11) . . ?
C22 C21 P2 121.5(3) . . ?
C26 C21 P2 120.0(3) . . ?
C26 C21 C22 118.5(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 C28 130.1(4) . . ?
C26 C25 C28 109.7(4) . . ?
C21 C26 C25 121.1(4) . . ?
C21 C26 C27 131.4(4) . . ?
C25 C26 C27 107.4(4) . . ?
O2 C27 C26 105.3(3) . . ?
O2 C27 H27A 110.7 . . ?
O2 C27 H27B 110.7 . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
O2 C28 C25 105.3(3) . . ?
O2 C28 H28A 110.7 . . ?
O2 C28 H28B 110.7 . . ?
C25 C28 H28A 110.7 . . ?
C25 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C30 C29 P2 120.7(3) . . ?
C30 C29 C34 118.7(4) . . ?
C34 C29 P2 120.3(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C36 C35 P2 124.9(4) . . ?
C36 C35 C40 118.9(4) . . ?
C40 C35 P2 116.2(4) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(5) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.7(5) . . ?
C39 C40 H40 119.7 . . ?
C15 C16A H16A 119.4 . . ?
C15 C16A C17A 121.2(19) . . ?
C17A C16A H16A 119.4 . . ?
C16A C17A H17A 120.2 . . ?
C18 C17A C16A 120(2) . . ?
C18 C17A H17A 120.2 . . ?
C17A C18 H18 120.5 . . ?
C19A C18 C17A 119.0(18) . . ?
C19A C18 H18 120.5 . . ?
C18 C19A H19A 119.2 . . ?
C18 C19A C20A 121.5(11) . . ?
C20A C19A H19A 119.2 . . ?
C15 C20A H20A 122.2 . . ?
C19A C20A C15 115.6(8) . . ?
C19A C20A H20A 122.2 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(18) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.5 . . ?
C18A C17 C16 120.9(17) . . ?
C18A C17 H17 119.5 . . ?
C17 C18A H18A 119.6 . . ?
C17 C18A C19 120.9(19) . . ?
C19 C18A H18A 119.6 . . ?
C18A C19 H19 120.5 . . ?
C18A C19 C20 119.0(13) . . ?
C20 C19 H19 120.5 . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 122.0(8) . . ?
C19 C20 H20 119.0 . . ?
N1 C41A C42A 156(4) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
N1 C41 C42 176.8(14) . . ?
C41 C42 H42D 109.5 . . ?
C41 C42 H42E 109.5 . . ?
C41 C42 H42F 109.5 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C44 C43 C48 115.2(3) . . ?
C44 C43 B1 125.3(3) . . ?
C48 C43 B1 119.4(3) . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.3(3) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C49 119.5(3) . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 C49 119.5(3) . . ?
C45 C46 H46 121.0 . . ?
C45 C46 C47 117.9(3) . . ?
C47 C46 H46 121.0 . . ?
C46 C47 C50 119.8(3) . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 C50 119.5(3) . . ?
C43 C48 H48 118.6 . . ?
C47 C48 C43 122.8(3) . . ?
C47 C48 H48 118.6 . . ?
F1 C49 C45 109.9(5) . . ?
F2 C49 F1 100.0(6) . . ?
F2 C49 F3 113.3(5) . . ?
F2 C49 C45 116.2(4) . . ?
F3 C49 F1 100.3(5) . . ?
F3 C49 C45 114.7(4) . . ?
F4 C50 F5 107.4(4) . . ?
F4 C50 F6 106.3(4) . . ?
F4 C50 C47 112.2(3) . . ?
F5 C50 F6 105.6(3) . . ?
F5 C50 C47 112.7(3) . . ?
F6 C50 C47 112.2(3) . . ?
C52 C51 C56 115.5(3) . . ?
C52 C51 B1 124.5(3) . . ?
C56 C51 B1 119.9(3) . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.8(3) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C57 118.1(3) . . ?
C54 C53 C52 121.5(3) . . ?
C54 C53 C57 120.4(3) . . ?
C53 C54 H54 121.1 . . ?
C53 C54 C55 117.9(3) . . ?
C55 C54 H54 121.1 . . ?
C54 C55 C58 119.4(3) . . ?
C56 C55 C54 120.7(3) . . ?
C56 C55 C58 119.9(3) . . ?
C51 C56 H56 118.7 . . ?
C55 C56 C51 122.7(3) . . ?
C55 C56 H56 118.7 . . ?
F7 C57 F9 105.1(4) . . ?
F7 C57 C53 111.6(3) . . ?
F8 C57 F7 107.3(4) . . ?
F8 C57 F9 106.0(3) . . ?
F8 C57 C53 113.3(3) . . ?
F9 C57 C53 113.1(3) . . ?
F10 C58 F11 105.4(3) . . ?
F10 C58 F12 107.8(4) . . ?
F10 C58 C55 112.3(3) . . ?
F11 C58 C55 112.4(3) . . ?
F12 C58 F11 105.6(3) . . ?
F12 C58 C55 112.8(3) . . ?
C60 C59 C64 115.7(3) . . ?
C60 C59 B1 122.5(3) . . ?
C64 C59 B1 121.4(3) . . ?
C59 C60 H60 118.9 . . ?
C61 C60 C59 122.1(3) . . ?
C61 C60 H60 118.9 . . ?
C60 C61 C65 119.5(4) . . ?
C62 C61 C60 121.1(3) . . ?
C62 C61 C65 119.4(4) . . ?
C61 C62 H62 120.7 . . ?
C61 C62 C63 118.7(3) . . ?
C63 C62 H62 120.7 . . ?
C62 C63 C64 120.1(3) . . ?
C62 C63 C66 118.4(3) . . ?
C64 C63 C66 121.4(4) . . ?
C59 C64 H64 118.9 . . ?
C63 C64 C59 122.2(3) . . ?
C63 C64 H64 118.9 . . ?
F13 C65 F14 106.9(4) . . ?
F13 C65 F15 107.0(5) . . ?
F13 C65 C61 112.0(4) . . ?
F14 C65 F15 105.9(4) . . ?
F14 C65 C61 111.2(4) . . ?
F15 C65 C61 113.5(4) . . ?
F16 C66 F18 105.7(3) . . ?
F16 C66 C63 112.0(3) . . ?
F17 C66 F16 106.2(4) . . ?
F17 C66 F18 107.0(4) . . ?
F17 C66 C63 113.7(3) . . ?
F18 C66 C63 111.8(4) . . ?
C68 C67 C72 115.5(3) . . ?
C68 C67 B1 124.2(3) . . ?
C72 C67 B1 120.4(3) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 C67 122.6(4) . . ?
C69 C68 H68 118.7 . . ?
C68 C69 C74A 114.3(4) . . ?
C68 C69 C74 122.6(4) . . ?
C70 C69 C68 120.9(4) . . ?
C70 C69 C74A 123.6(4) . . ?
C70 C69 C74 114.1(4) . . ?
C69 C70 H70 121.1 . . ?
C71 C70 C69 117.9(3) . . ?
C71 C70 H70 121.1 . . ?
C70 C71 C72 121.1(3) . . ?
C70 C71 C73 120.0(4) . . ?
C72 C71 C73 118.9(4) . . ?
C67 C72 H72 119.0 . . ?
C71 C72 C67 122.1(3) . . ?
C71 C72 H72 119.0 . . ?
F19 C73 F20 106.1(5) . . ?
F19 C73 F21 107.6(5) . . ?
F19 C73 C71 113.5(4) . . ?
F20 C73 C71 110.6(4) . . ?
F21 C73 F20 104.8(4) . . ?
F21 C73 C71 113.6(4) . . ?
C43 B1 C51 111.3(3) . . ?
C43 B1 C67 105.7(3) . . ?
C51 B1 C67 110.4(3) . . ?
C59 B1 C43 113.9(3) . . ?
C59 B1 C51 103.7(2) . . ?
C59 B1 C67 111.9(3) . . ?
F23 C74A C69 107.1(6) . . ?
F22A C74A F23 106.3(7) . . ?
F22A C74A C69 118.4(7) . . ?
F24A C74A F23 112.7(10) . . ?
F24A C74A C69 109.2(7) . . ?
F24A C74A F22A 103.3(9) . . ?
F23 C74 C69 111.9(6) . . ?
F23 C74 F22 110.5(7) . . ?
F23 C74 F24 102.6(8) . . ?
F22 C74 C69 118.5(7) . . ?
F22 C74 F24 106.8(8) . . ?
F24 C74 C69 104.9(7) . . ?

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
Ir1 P1 C7 C6 -171.7(4) . . . . ?
Ir1 P1 C7 C8 6.0(3) . . . . ?
Ir1 P1 C9 C10 61.3(3) . . . . ?
Ir1 P1 C9 C14 -117.5(3) . . . . ?
Ir1 P1 C15 C16A -125.7(10) . . . . ?
Ir1 P1 C15 C20A 65.1(6) . . . . ?
Ir1 P1 C15 C16 -148.8(8) . . . . ?
Ir1 P1 C15 C20 9.4(7) . . . . ?
Ir1 P2 C21 C22 111.0(3) . . . . ?
Ir1 P2 C21 C26 -68.3(4) . . . . ?
Ir1 P2 C29 C30 170.2(3) . . . . ?
Ir1 P2 C29 C34 -3.9(4) . . . . ?
Ir1 P2 C35 C36 138.3(4) . . . . ?
Ir1 P2 C35 C40 -43.0(5) . . . . ?
Ir1 N1 C41A C42A -152(5) . . . . ?
Ir1 C1 C8 C3 175.9(3) . . . . ?
Ir1 C1 C8 C7 -0.8(6) . . . . ?
P1 C7 C8 C1 -4.1(5) . . . . ?
P1 C7 C8 C3 179.7(4) . . . . ?
P1 C9 C10 C11 179.5(3) . . . . ?
P1 C9 C14 C13 179.5(3) . . . . ?
P1 C15 C16A C17A 174.2(10) . . . . ?
P1 C15 C20A C19A -173.8(7) . . . . ?
P1 C15 C16 C17 177.1(11) . . . . ?
P1 C15 C20 C19 -179.1(8) . . . . ?
P2 C21 C22 C23 179.5(4) . . . . ?
P2 C21 C26 C25 -179.2(3) . . . . ?
P2 C21 C26 C27 -3.0(6) . . . . ?
P2 C29 C30 C31 -175.2(4) . . . . ?
P2 C29 C34 C33 174.8(3) . . . . ?
P2 C35 C36 C37 177.4(4) . . . . ?
P2 C35 C40 C39 -175.2(5) . . . . ?
O1 C1 C8 C3 -1.9(5) . . . . ?
O1 C1 C8 C7 -178.6(4) . . . . ?
O1 C2 C3 C4 173.5(5) . . . . ?
O1 C2 C3 C8 -4.5(5) . . . . ?
C1 O1 C2 C3 3.5(5) . . . . ?
C2 O1 C1 Ir1 -178.6(3) . . . . ?
C2 O1 C1 C8 -1.2(5) . . . . ?
C2 C3 C4 C5 -178.8(5) . . . . ?
C2 C3 C8 C1 4.1(5) . . . . ?
C2 C3 C8 C7 -179.3(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C3 C8 C1 -174.4(4) . . . . ?
C4 C3 C8 C7 2.3(7) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C5 C6 C7 P1 178.4(4) . . . . ?
C5 C6 C7 C8 0.8(6) . . . . ?
C6 C7 C8 C1 174.1(4) . . . . ?
C6 C7 C8 C3 -2.2(7) . . . . ?
C7 P1 C9 C10 -52.9(4) . . . . ?
C7 P1 C9 C14 128.3(3) . . . . ?
C7 P1 C15 C16A -12.7(10) . . . . ?
C7 P1 C15 C20A 178.1(5) . . . . ?
C7 P1 C15 C16 -35.7(9) . . . . ?
C7 P1 C15 C20 122.4(7) . . . . ?
C8 C3 C4 C5 -0.9(6) . . . . ?
C9 P1 C7 C6 -45.4(5) . . . . ?
C9 P1 C7 C8 132.3(3) . . . . ?
C9 P1 C15 C16A 98.1(10) . . . . ?
C9 P1 C15 C20A -71.1(6) . . . . ?
C9 P1 C15 C16 75.1(9) . . . . ?
C9 P1 C15 C20 -126.8(6) . . . . ?
C9 C10 C11 C12 1.0(7) . . . . ?
C10 C9 C14 C13 0.7(6) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C14 -1.5(7) . . . . ?
C12 C13 C14 C9 0.8(7) . . . . ?
C14 C9 C10 C11 -1.6(6) . . . . ?
C15 P1 C7 C6 67.4(5) . . . . ?
C15 P1 C7 C8 -114.9(3) . . . . ?
C15 P1 C9 C10 -165.7(3) . . . . ?
C15 P1 C9 C14 15.5(4) . . . . ?
C15 C16A C17A C18 9(2) . . . . ?
C15 C16 C17 C18A -7(2) . . . . ?
C21 P2 C29 C30 43.9(4) . . . . ?
C21 P2 C29 C34 -130.1(3) . . . . ?
C21 P2 C35 C36 -96.4(5) . . . . ?
C21 P2 C35 C40 82.3(5) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C21 C26 C27 O2 172.5(4) . . . . ?
C22 C21 C26 C25 1.6(6) . . . . ?
C22 C21 C26 C27 177.7(4) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C23 C24 C25 C28 -178.6(5) . . . . ?
C24 C25 C26 C21 -1.2(6) . . . . ?
C24 C25 C26 C27 -178.2(4) . . . . ?
C24 C25 C28 O2 -171.7(5) . . . . ?
C25 C26 C27 O2 -10.9(5) . . . . ?
C26 C21 C22 C23 -1.2(7) . . . . ?
C26 C25 C28 O2 9.2(5) . . . . ?
C27 O2 C28 C25 -16.4(5) . . . . ?
C28 O2 C27 C26 17.0(5) . . . . ?
C28 C25 C26 C21 178.0(4) . . . . ?
C28 C25 C26 C27 1.0(5) . . . . ?
C29 P2 C21 C22 -123.7(4) . . . . ?
C29 P2 C21 C26 57.1(4) . . . . ?
C29 P2 C35 C36 10.8(5) . . . . ?
C29 P2 C35 C40 -170.5(4) . . . . ?
C29 C30 C31 C32 1.3(7) . . . . ?
C30 C29 C34 C33 0.6(6) . . . . ?
C30 C31 C32 C33 -1.1(7) . . . . ?
C31 C32 C33 C34 0.6(7) . . . . ?
C32 C33 C34 C29 -0.4(6) . . . . ?
C34 C29 C30 C31 -1.1(6) . . . . ?
C35 P2 C21 C22 -10.5(4) . . . . ?
C35 P2 C21 C26 170.2(3) . . . . ?
C35 P2 C29 C30 -64.7(4) . . . . ?
C35 P2 C29 C34 121.3(3) . . . . ?
C35 C36 C37 C38 -0.9(9) . . . . ?
C36 C35 C40 C39 3.5(9) . . . . ?
C36 C37 C38 C39 0.8(10) . . . . ?
C37 C38 C39 C40 1.5(11) . . . . ?
C38 C39 C40 C35 -3.7(11) . . . . ?
C40 C35 C36 C37 -1.3(8) . . . . ?
C16A C15 C20A C19A 16.4(15) . . . . ?
C16A C17A C18 C19A 1(2) . . . . ?
C17A C18 C19A C20A -1(2) . . . . ?
C18 C19A C20A C15 -6.4(16) . . . . ?
C20A C15 C16A C17A -17.5(19) . . . . ?
C16 C15 C20 C19 -19.0(15) . . . . ?
C16 C17 C18A C19 -3(3) . . . . ?
C17 C18A C19 C20 2(2) . . . . ?
C18A C19 C20 C15 10.2(18) . . . . ?
C20 C15 C16 C17 17.6(17) . . . . ?
C43 C44 C45 C46 -2.5(6) . . . . ?
C43 C44 C45 C49 178.9(4) . . . . ?
C44 C43 C48 C47 -0.9(5) . . . . ?
C44 C43 B1 C51 127.0(3) . . . . ?
C44 C43 B1 C59 10.1(5) . . . . ?
C44 C43 B1 C67 -113.1(4) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
C44 C45 C49 F1 88.1(6) . . . . ?
C44 C45 C49 F2 -24.4(9) . . . . ?
C44 C45 C49 F3 -159.8(5) . . . . ?
C45 C46 C47 C48 1.9(6) . . . . ?
C45 C46 C47 C50 -175.4(4) . . . . ?
C46 C45 C49 F1 -90.5(6) . . . . ?
C46 C45 C49 F2 157.0(6) . . . . ?
C46 C45 C49 F3 21.6(8) . . . . ?
C46 C47 C48 C43 -1.5(6) . . . . ?
C46 C47 C50 F4 100.2(5) . . . . ?
C46 C47 C50 F5 -21.2(6) . . . . ?
C46 C47 C50 F6 -140.2(4) . . . . ?
C48 C43 C44 C45 2.9(5) . . . . ?
C48 C43 B1 C51 -56.1(4) . . . . ?
C48 C43 B1 C59 -173.0(3) . . . . ?
C48 C43 B1 C67 63.8(4) . . . . ?
C48 C47 C50 F4 -77.2(5) . . . . ?
C48 C47 C50 F5 161.4(4) . . . . ?
C48 C47 C50 F6 42.4(5) . . . . ?
C49 C45 C46 C47 178.6(5) . . . . ?
C50 C47 C48 C43 175.9(3) . . . . ?
C51 C52 C53 C54 -0.5(5) . . . . ?
C51 C52 C53 C57 178.8(3) . . . . ?
C52 C51 C56 C55 2.5(5) . . . . ?
C52 C51 B1 C43 -18.3(4) . . . . ?
C52 C51 B1 C59 104.6(3) . . . . ?
C52 C51 B1 C67 -135.4(3) . . . . ?
C52 C53 C54 C55 1.1(5) . . . . ?
C52 C53 C57 F7 -69.0(5) . . . . ?
C52 C53 C57 F8 52.2(5) . . . . ?
C52 C53 C57 F9 172.8(3) . . . . ?
C53 C54 C55 C56 0.1(5) . . . . ?
C53 C54 C55 C58 -179.2(3) . . . . ?
C54 C53 C57 F7 110.2(4) . . . . ?
C54 C53 C57 F8 -128.6(4) . . . . ?
C54 C53 C57 F9 -8.0(5) . . . . ?
C54 C55 C56 C51 -2.0(5) . . . . ?
C54 C55 C58 F10 86.5(4) . . . . ?
C54 C55 C58 F11 -32.1(5) . . . . ?
C54 C55 C58 F12 -151.4(3) . . . . ?
C56 C51 C52 C53 -1.3(5) . . . . ?
C56 C51 B1 C43 166.4(3) . . . . ?
C56 C51 B1 C59 -70.7(4) . . . . ?
C56 C51 B1 C67 49.3(4) . . . . ?
C56 C55 C58 F10 -92.8(4) . . . . ?
C56 C55 C58 F11 148.6(3) . . . . ?
C56 C55 C58 F12 29.3(5) . . . . ?
C57 C53 C54 C55 -178.1(3) . . . . ?
C58 C55 C56 C51 177.3(3) . . . . ?
C59 C60 C61 C62 -0.5(6) . . . . ?
C59 C60 C61 C65 177.4(4) . . . . ?
C60 C59 C64 C63 1.7(5) . . . . ?
C60 C59 B1 C43 -141.1(3) . . . . ?
C60 C59 B1 C51 97.7(3) . . . . ?
C60 C59 B1 C67 -21.3(4) . . . . ?
C60 C61 C62 C63 0.5(6) . . . . ?
C60 C61 C65 F13 147.0(5) . . . . ?
C60 C61 C65 F14 -93.4(5) . . . . ?
C60 C61 C65 F15 25.8(6) . . . . ?
C61 C62 C63 C64 0.6(6) . . . . ?
C61 C62 C63 C66 179.9(4) . . . . ?
C62 C61 C65 F13 -35.0(7) . . . . ?
C62 C61 C65 F14 84.5(5) . . . . ?
C62 C61 C65 F15 -156.3(4) . . . . ?
C62 C63 C64 C59 -1.7(5) . . . . ?
C62 C63 C66 F16 59.1(5) . . . . ?
C62 C63 C66 F17 179.6(3) . . . . ?
C62 C63 C66 F18 -59.2(5) . . . . ?
C64 C59 C60 C61 -0.6(5) . . . . ?
C64 C59 B1 C43 46.4(4) . . . . ?
C64 C59 B1 C51 -74.7(4) . . . . ?
C64 C59 B1 C67 166.2(3) . . . . ?
C64 C63 C66 F16 -121.6(4) . . . . ?
C64 C63 C66 F17 -1.1(5) . . . . ?
C64 C63 C66 F18 120.1(4) . . . . ?
C65 C61 C62 C63 -177.4(4) . . . . ?
C66 C63 C64 C59 179.0(3) . . . . ?
C67 C68 C69 C70 -2.5(7) . . . . ?
C67 C68 C69 C74A -170.2(5) . . . . ?
C67 C68 C69 C74 158.9(5) . . . . ?
C68 C67 C72 C71 -1.6(5) . . . . ?
C68 C67 B1 C43 -107.7(4) . . . . ?
C68 C67 B1 C51 12.8(4) . . . . ?
C68 C67 B1 C59 127.7(3) . . . . ?
C68 C69 C70 C71 0.3(7) . . . . ?
C68 C69 C74A F23 -55.2(7) . . . . ?
C68 C69 C74A F22A 64.9(9) . . . . ?
C68 C69 C74A F24A -177.4(9) . . . . ?
C68 C69 C74 F23 6.2(9) . . . . ?
C68 C69 C74 F22 -124.2(7) . . . . ?
C68 C69 C74 F24 116.7(8) . . . . ?
C69 C70 C71 C72 1.1(6) . . . . ?
C69 C70 C71 C73 178.6(5) . . . . ?
C70 C69 C74A F23 137.5(5) . . . . ?
C70 C69 C74A F22A -102.5(8) . . . . ?
C70 C69 C74A F24A 15.2(12) . . . . ?
C70 C69 C74 F23 168.7(5) . . . . ?
C70 C69 C74 F22 38.3(9) . . . . ?
C70 C69 C74 F24 -80.8(8) . . . . ?
C70 C71 C72 C67 -0.5(6) . . . . ?
C70 C71 C73 F19 130.8(5) . . . . ?
C70 C71 C73 F20 -110.0(5) . . . . ?
C70 C71 C73 F21 7.5(7) . . . . ?
C72 C67 C68 C69 3.0(6) . . . . ?
C72 C67 B1 C43 70.8(4) . . . . ?
C72 C67 B1 C51 -168.7(3) . . . . ?
C72 C67 B1 C59 -53.7(4) . . . . ?
C72 C71 C73 F19 -51.7(7) . . . . ?
C72 C71 C73 F20 67.5(6) . . . . ?
C72 C71 C73 F21 -175.0(4) . . . . ?
C73 C71 C72 C67 -177.9(4) . . . . ?
B1 C43 C44 C45 179.9(3) . . . . ?
B1 C43 C48 C47 -178.1(3) . . . . ?
B1 C51 C52 C53 -176.7(3) . . . . ?
B1 C51 C56 C55 178.2(3) . . . . ?
B1 C59 C60 C61 -173.5(3) . . . . ?
B1 C59 C64 C63 174.7(3) . . . . ?
B1 C67 C68 C69 -178.3(4) . . . . ?
B1 C67 C72 C71 179.7(3) . . . . ?
C74A C69 C70 C71 166.8(6) . . . . ?
C74 C69 C70 C71 -162.6(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-08-10
_olex2_exptl_crystal_mounting_method 'Mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.833
