# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_0475abc19s
_database_code_depnum_ccdc_archive 'CCDC 2217137'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

#====================================================================
# [Ir(PONOP-F)(biph)Cl].2CH2Cl2
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0475abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note   
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;
#====================================================================

_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C45 H27 Cl F12 Ir N O2 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H31 Cl5 F12 Ir N O2 P2'
_chemical_formula_weight         1301.12
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
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                   11.7656(3)
_cell_length_b                   12.2782(2)
_cell_length_c                   17.0512(3)
_cell_angle_alpha                105.4598(16)
_cell_angle_beta                 96.9097(19)
_cell_angle_gamma                95.2546(18)
_cell_volume                     2337.08(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25055
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4110
_cell_measurement_theta_min      3.7330
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    9.616
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 2 0.1150
5 -6 1 0.1131
7 1 -2 0.0559
-1 8 -2 0.1056
-7 -3 2 0.0673
-1 -7 6 0.1041
0 0 -10 0.0308
0 0 10 0.0423

_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2/hexane at 293 K'
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.073
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
-0.4128 -7.8453 2.0790 0.0356 0.0001 0.9994
5.3142 -6.1781 0.5053 0.7340 -0.1837 0.6539
7.3448 1.4632 -1.8465 0.9032 -0.2368 -0.3580
-0.8538 7.9282 -1.8458 -0.1951 0.0413 -0.9799
-6.5193 -3.4910 2.1968 -0.7773 0.2064 0.5943
-0.5459 -7.4276 6.4469 0.1150 0.4121 0.9039
-0.0980 -0.3363 -10.3834 -0.2460 -0.9571 0.1531
0.0997 0.3581 10.3732 0.2458 0.9567 -0.1559

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.058
_diffrn_reflns_theta_max         70.058
_diffrn_reflns_theta_min         6.667
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#----------------------------------------------------------------------------
  1  ω   -118.00  -9.00   1.00    1.00    -  -41.82 -77.00 -60.00  109
  2  ω   -116.00 -17.00   1.00    1.00    -  -41.82 -37.00-180.00   99
  3  ω      1.00  83.00   1.00    1.00    -   41.82 -99.00  60.00   82
  4  ω    -33.00  66.00   1.00    1.00    -   41.82 -37.00  90.00   99
  5  ω     23.00  98.00   1.00    1.00    -   41.82-125.00-180.00   75
  6  ω     81.00 178.00   1.00    4.00    -  107.00  45.00 120.00   97
  7  ω     34.00 118.00   1.00    4.00    -  107.00-125.00-180.00   84
  8  ω     31.00 140.00   1.00    4.00    -  107.00 -77.00   0.00  109
  9  ω     34.00 118.00   1.00    4.00    -  107.00-125.00   0.00   84
 10  ω     34.00 118.00   1.00    4.00    -  107.00-125.00 -90.00   84
 11  ω     94.00 178.00   1.00    4.00    -  107.00 125.00   0.00   84
 12  ω     94.00 178.00   1.00    4.00    -  107.00 125.00  90.00   84
 13  ω     35.00 136.00   1.00    4.00    -  107.00 -61.00  60.00  101
 14  ω     34.00 118.00   1.00    4.00    -  107.00-125.00-120.00   84
 15  ω     94.00 178.00   1.00    4.00    -  107.00 125.00  60.00   84
 16  ω     34.00 118.00   1.00    4.00    -  107.00-125.00  60.00   84
 17  ω     34.00 118.00   1.00    4.00    -  107.00-125.00 -60.00   84
 18  ω     81.00 178.00   1.00    4.00    -  107.00  45.00   0.00   97
 19  ω     24.00 110.00   1.00    4.00    -  107.00 -94.00  60.00   86
 20  ω     81.00 178.00   1.00    4.00    -  107.00  45.00 -60.00   97
 21  ω     78.00 178.00   1.00    4.00    -  107.00  61.00  60.00  100
 22  ω     81.00 178.00   1.00    4.00    -  107.00  45.00  90.00   97
 23  ω     34.00 133.00   1.00    4.00    -  107.00 -45.00   0.00   99
 24  ω     81.00 178.00   1.00    4.00    -  107.00  45.00-180.00   97
 25  ω     34.00 133.00   1.00    4.00    -  107.00 -45.00-180.00   99
 26  ω     94.00 178.00   1.00    4.00    -  107.00 125.00  30.00   84
 27  ω   -118.00  -9.00   1.00    1.00    -  -41.82 -77.00-180.00  109
 28  ω   -118.00  -9.00   1.00    1.00    -  -41.82 -77.00-120.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1297320000
_diffrn_orient_matrix_UB_12      -0.0053617000
_diffrn_orient_matrix_UB_13      0.0226385000
_diffrn_orient_matrix_UB_21      -0.0142131000
_diffrn_orient_matrix_UB_22      0.0249867000
_diffrn_orient_matrix_UB_23      0.0915015000
_diffrn_orient_matrix_UB_31      -0.0256840000
_diffrn_orient_matrix_UB_32      -0.1287715000
_diffrn_orient_matrix_UB_33      -0.0103330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                8621
_reflns_number_total             8851
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.053
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8851
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.053
_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)+(0.0621P)²+3.4688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_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
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C90(H90A,H90B)
3.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C22(H22), C13(H13), C33(H33), C60(H60), C30(H30), C14(H14),
 C23(H23), C63(H63), C12(H12), C24(H24), C11(H11), C62(H62), C43(H43), C42(H42),
  C7(H7), C5(H5), C51(H51), C32(H32), C8(H8), C6(H6), C31(H31), C61(H61),
 C52(H52), C40(H40), C41(H41), C53(H53)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.76286(2) 0.68550(2) 0.71133(2) 0.02062(7) Uani 1 1 d . . . . .
Cl16 Cl 0.77549(8) 0.49394(7) 0.62027(5) 0.02719(17) Uani 1 1 d . . . . .
P2 P 0.70580(8) 0.60704(7) 0.80959(5) 0.02273(18) Uani 1 1 d . . . . .
P3 P 0.74511(8) 0.75898(7) 0.60000(5) 0.02281(17) Uani 1 1 d . . . . .
Cl2 Cl 0.23715(13) 0.42737(14) 0.83582(10) 0.0667(4) Uani 1 1 d . U . . .
Cl1 Cl 0.11554(17) 0.54870(15) 0.96629(9) 0.0782(5) Uani 1 1 d . U . . .
Cl4 Cl 0.7390(2) 1.17348(15) 0.40767(15) 0.0962(6) Uani 1 1 d . . . . .
Cl3 Cl 0.63323(15) 1.0259(2) 0.24737(12) 0.0909(6) Uani 1 1 d . . . . .
F45 F 0.5026(2) 0.7718(2) 0.86011(18) 0.0481(6) Uani 1 1 d . . . . .
O26 O 0.5651(2) 0.5774(2) 0.78180(16) 0.0282(5) Uani 1 1 d . . . . .
F65 F 0.9566(2) 0.8972(2) 0.66389(15) 0.0359(5) Uani 1 1 d . . . . .
F56 F 0.7073(2) 0.7896(2) 0.32597(14) 0.0424(6) Uani 1 1 d . . . . .
F57 F 0.7387(3) 0.9165(2) 0.44160(16) 0.0466(6) Uani 1 1 d . . . . .
F66 F 0.9943(3) 1.0788(2) 0.6989(2) 0.0609(8) Uani 1 1 d . . . . .
F35 F 0.4875(2) 0.3615(2) 0.77463(18) 0.0481(6) Uani 1 1 d . . . . .
F36 F 0.5424(2) 0.4697(2) 0.89884(16) 0.0441(6) Uani 1 1 d . . . . .
O27 O 0.6144(2) 0.6946(2) 0.55215(15) 0.0284(5) Uani 1 1 d . . . . .
F46 F 0.4876(3) 0.8494(3) 0.9853(3) 0.0789(11) Uani 1 1 d . . . . .
F67 F 0.9835(3) 0.9830(3) 0.5731(2) 0.0585(8) Uani 1 1 d . . . . .
F47 F 0.4650(3) 0.6673(3) 0.9371(2) 0.0658(9) Uani 1 1 d . . . . .
F55 F 0.6143(2) 0.7698(3) 0.42256(18) 0.0491(7) Uani 1 1 d . . . . .
F37 F 0.5268(3) 0.2882(3) 0.8740(3) 0.0655(9) Uani 1 1 d . . . . .
N20 N 0.5856(3) 0.6399(3) 0.66772(19) 0.0225(6) Uani 1 1 d . . . . .
C28 C 0.7499(3) 0.4696(3) 0.8158(2) 0.0269(7) Uani 1 1 d . . . . .
C25 C 0.5422(3) 0.6463(3) 0.5926(2) 0.0254(7) Uani 1 1 d . . . . .
C50 C 0.8899(4) 0.7079(3) 0.3821(2) 0.0336(8) Uani 1 1 d . . . . .
H50 H 0.878217 0.720780 0.329317 0.040 Uiso 1 1 calc R U . . .
C49 C 0.8125(3) 0.7423(3) 0.4364(2) 0.0265(7) Uani 1 1 d . . . . .
C9 C 0.8669(3) 0.8925(3) 0.8423(2) 0.0256(7) Uani 1 1 d . . . . .
C22 C 0.4032(3) 0.5430(3) 0.6768(3) 0.0330(8) Uani 1 1 d . . . . .
H22 H 0.356200 0.508020 0.707176 0.040 Uiso 1 1 calc R U . . .
C48 C 0.8293(3) 0.7228(3) 0.5155(2) 0.0252(7) Uani 1 1 d . . . . .
C15 C 0.9348(3) 0.7254(3) 0.7595(2) 0.0217(7) Uani 1 1 d . . . . .
C13 C 1.1380(3) 0.6953(4) 0.7783(3) 0.0327(8) Uani 1 1 d . . . . .
H13 H 1.197276 0.650444 0.761851 0.039 Uiso 1 1 calc R U . . .
C64 C 0.9345(4) 0.9897(3) 0.6406(3) 0.0336(8) Uani 1 1 d . . . . .
C33 C 0.8636(4) 0.4592(3) 0.8033(2) 0.0303(8) Uani 1 1 d . . . . .
H33 H 0.908562 0.520423 0.792522 0.036 Uiso 1 1 calc R U . . .
C60 C 0.7801(4) 1.1082(4) 0.6287(3) 0.0399(10) Uani 1 1 d . . . . .
H60 H 0.839815 1.169452 0.636992 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7339(4) 0.2784(3) 0.8309(3) 0.0369(9) Uani 1 1 d . . . . .
H30 H 0.688861 0.215370 0.839250 0.044 Uiso 1 1 calc R U . . .
C14 C 1.0252(3) 0.6608(3) 0.7377(2) 0.0283(7) Uani 1 1 d . . . . .
H14 H 1.008713 0.592003 0.694266 0.034 Uiso 1 1 calc R U . . .
C58 C 0.7212(4) 0.9076(3) 0.6122(2) 0.0281(7) Uani 1 1 d . . . . .
C10 C 0.9641(3) 0.8275(3) 0.8244(2) 0.0260(7) Uani 1 1 d . . . . .
C23 C 0.3604(4) 0.5516(3) 0.6000(3) 0.0340(8) Uani 1 1 d . . . . .
H23 H 0.282683 0.521564 0.576693 0.041 Uiso 1 1 calc R U . . .
C63 C 0.6068(4) 0.9305(4) 0.6035(3) 0.0349(9) Uani 1 1 d . . . . .
H63 H 0.546001 0.870191 0.595029 0.042 Uiso 1 1 calc R U . . .
C59 C 0.8090(4) 1.0003(3) 0.6275(2) 0.0305(8) Uani 1 1 d . . . . .
C12 C 1.1645(4) 0.7952(4) 0.8428(3) 0.0359(9) Uani 1 1 d . . . . .
H12 H 1.241235 0.818163 0.871006 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4298(3) 0.6039(3) 0.5561(2) 0.0309(8) Uani 1 1 d . . . . .
H24 H 0.400974 0.610059 0.503163 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7286(4) 0.6938(3) 0.9167(2) 0.0292(8) Uani 1 1 d . . . . .
C39 C 0.6556(4) 0.7614(3) 0.9634(3) 0.0366(9) Uani 1 1 d . . . . .
C29 C 0.6840(4) 0.3767(3) 0.8304(2) 0.0304(8) Uani 1 1 d . . . . .
C11 C 1.0774(4) 0.8609(3) 0.8655(2) 0.0319(8) Uani 1 1 d . . . . .
H11 H 1.094929 0.929252 0.909353 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7617(3) 0.8446(3) 0.7915(2) 0.0224(7) Uani 1 1 d . . . . .
C62 C 0.5797(4) 1.0394(4) 0.6069(3) 0.0427(10) Uani 1 1 d . . . . .
H62 H 0.501275 1.052749 0.601351 0.051 Uiso 1 1 calc R U . . .
C43 C 0.8430(4) 0.6992(3) 0.9521(3) 0.0355(9) Uani 1 1 d . . . . .
H43 H 0.893853 0.656664 0.920720 0.043 Uiso 1 1 calc R U . . .
C42 C 0.8843(5) 0.7652(4) 1.0318(3) 0.0446(11) Uani 1 1 d . . . . .
H42 H 0.962166 0.766367 1.055009 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7750(4) 1.0496(3) 0.9144(2) 0.0349(9) Uani 1 1 d . . . . .
H7 H 0.779179 1.118532 0.957009 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6647(3) 0.9018(3) 0.7997(2) 0.0285(7) Uani 1 1 d . . . . .
H5 H 0.594697 0.872195 0.762928 0.034 Uiso 1 1 calc R U . . .
C51 C 0.9841(4) 0.6551(3) 0.4032(3) 0.0348(9) Uani 1 1 d . . . . .
H51 H 1.036011 0.632104 0.365133 0.042 Uiso 1 1 calc R U . . .
C32 C 0.9132(4) 0.3612(4) 0.8062(2) 0.0344(8) Uani 1 1 d . . . . .
H32 H 0.991651 0.356799 0.799019 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8724(4) 0.9945(3) 0.9033(2) 0.0311(8) Uani 1 1 d . . . . .
H8 H 0.943565 1.026975 0.937896 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6716(4) 1.0034(3) 0.8628(2) 0.0301(8) Uani 1 1 d . . . . .
H6 H 0.604946 1.040879 0.870277 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8475(4) 0.2705(4) 0.8195(3) 0.0382(9) Uani 1 1 d . . . . .
H31 H 0.880203 0.202952 0.820767 0.046 Uiso 1 1 calc R U . . .
C61 C 0.6662(5) 1.1278(4) 0.6182(3) 0.0466(11) Uani 1 1 d . . . . .
H61 H 0.647805 1.201707 0.618685 0.056 Uiso 1 1 calc R U . . .
C52 C 1.0016(4) 0.6364(3) 0.4798(3) 0.0328(8) Uani 1 1 d . . . . .
H52 H 1.066112 0.601150 0.494947 0.039 Uiso 1 1 calc R U . . .
C44 C 0.5291(5) 0.7635(4) 0.9358(3) 0.0442(11) Uani 1 1 d . . . . .
C21 C 0.5172(3) 0.5872(3) 0.7079(2) 0.0266(7) Uani 1 1 d . . . . .
C40 C 0.6997(5) 0.8277(4) 1.0434(3) 0.0485(12) Uani 1 1 d . . . . .
H40 H 0.650905 0.872922 1.075182 0.058 Uiso 1 1 calc R U . . .
C91 C 0.7624(5) 1.0804(5) 0.3152(4) 0.0553(13) Uani 1 1 d . . . . .
H91A H 0.799968 1.016488 0.327174 0.066 Uiso 1 1 calc R U . . .
H91B H 0.815317 1.121370 0.288532 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5600(4) 0.3749(4) 0.8439(3) 0.0384(9) Uani 1 1 d . . . . .
C54 C 0.7169(4) 0.8029(3) 0.4071(2) 0.0327(8) Uani 1 1 d . . . . .
C41 C 0.8117(6) 0.8289(4) 1.0771(3) 0.0538(14) Uani 1 1 d . . . . .
H41 H 0.839422 0.873863 1.131854 0.065 Uiso 1 1 calc R U . . .
C90 C 0.2451(7) 0.5175(10) 0.9345(5) 0.104(3) Uani 1 1 d . U . . .
H90A H 0.286189 0.482353 0.973726 0.125 Uiso 1 1 calc R U . . .
H90B H 0.292478 0.589911 0.937901 0.125 Uiso 1 1 calc R U . . .
C53 C 0.9245(3) 0.6695(3) 0.5347(2) 0.0294(8) Uani 1 1 d . . . . .
H53 H 0.936912 0.655340 0.586996 0.035 Uiso 1 1 calc R U . . .


_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 Cl16 2.4774(8) . ?
Ir1 P2 2.2800(8) . ?
Ir1 P3 2.3050(8) . ?
Ir1 N20 2.099(3) . ?
Ir1 C15 2.052(3) . ?
Ir1 C4 2.066(3) . ?
P2 O26 1.645(3) . ?
P2 C28 1.836(4) . ?
P2 C38 1.826(4) . ?
P3 O27 1.670(3) . ?
P3 C48 1.827(4) . ?
P3 C58 1.832(4) . ?
Cl2 C90 1.737(8) . ?
Cl1 C90 1.720(9) . ?
Cl4 C91 1.753(6) . ?
Cl3 C91 1.753(6) . ?
F45 C44 1.324(6) . ?
O26 C21 1.358(5) . ?
F65 C64 1.336(5) . ?
F56 C54 1.338(5) . ?
F57 C54 1.348(5) . ?
F66 C64 1.338(5) . ?
F35 C34 1.333(6) . ?
F36 C34 1.336(6) . ?
O27 C25 1.348(5) . ?
F46 C44 1.334(6) . ?
F67 C64 1.335(5) . ?
F47 C44 1.349(6) . ?
F55 C54 1.318(5) . ?
F37 C34 1.347(5) . ?
N20 C25 1.345(5) . ?
N20 C21 1.345(5) . ?
C28 C33 1.391(6) . ?
C28 C29 1.414(5) . ?
C25 C24 1.383(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.389(6) . ?
C50 C51 1.393(6) . ?
C49 C48 1.425(5) . ?
C49 C54 1.512(5) . ?
C9 C10 1.470(5) . ?
C9 C4 1.402(5) . ?
C9 C8 1.389(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C22 C21 1.385(6) . ?
C48 C53 1.397(5) . ?
C15 C14 1.411(5) . ?
C15 C10 1.416(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(6) . ?
C13 C12 1.393(6) . ?
C64 C59 1.489(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.394(6) . ?
C60 H60 0.9500 . ?
C60 C59 1.393(6) . ?
C60 C61 1.382(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(6) . ?
C30 C31 1.382(7) . ?
C14 H14 0.9500 . ?
C58 C63 1.399(6) . ?
C58 C59 1.411(6) . ?
C10 C11 1.399(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.390(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(6) . ?
C24 H24 0.9500 . ?
C38 C39 1.416(6) . ?
C38 C43 1.395(6) . ?
C39 C44 1.511(7) . ?
C39 C40 1.398(6) . ?
C29 C34 1.504(6) . ?
C11 H11 0.9500 . ?
C4 C5 1.396(5) . ?
C62 H62 0.9500 . ?
C62 C61 1.374(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.386(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.378(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(6) . ?
C7 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(6) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C31 H31 0.9500 . ?
C61 H61 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.391(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C41 H41 0.9500 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C53 H53 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
P2 Ir1 Cl16 90.72(3) . . ?
P2 Ir1 P3 158.03(3) . . ?
P3 Ir1 Cl16 90.85(3) . . ?
N20 Ir1 Cl16 82.87(8) . . ?
N20 Ir1 P2 79.23(9) . . ?
N20 Ir1 P3 79.23(9) . . ?
C15 Ir1 Cl16 96.97(10) . . ?
C15 Ir1 P2 97.32(10) . . ?
C15 Ir1 P3 104.23(10) . . ?
C15 Ir1 N20 176.54(11) . . ?
C15 Ir1 C4 79.79(15) . . ?
C4 Ir1 Cl16 176.51(10) . . ?
C4 Ir1 P2 88.44(9) . . ?
C4 Ir1 P3 91.20(9) . . ?
C4 Ir1 N20 100.29(13) . . ?
O26 P2 Ir1 102.88(10) . . ?
O26 P2 C28 103.14(16) . . ?
O26 P2 C38 106.16(17) . . ?
C28 P2 Ir1 119.83(12) . . ?
C38 P2 Ir1 119.16(12) . . ?
C38 P2 C28 103.79(17) . . ?
O27 P3 Ir1 100.38(10) . . ?
O27 P3 C48 100.50(15) . . ?
O27 P3 C58 99.23(17) . . ?
C48 P3 Ir1 123.92(12) . . ?
C48 P3 C58 105.83(17) . . ?
C58 P3 Ir1 121.13(12) . . ?
C21 O26 P2 119.4(2) . . ?
C25 O27 P3 120.1(2) . . ?
C25 N20 Ir1 120.2(2) . . ?
C21 N20 Ir1 120.7(2) . . ?
C21 N20 C25 118.3(3) . . ?
C33 C28 P2 113.1(3) . . ?
C33 C28 C29 118.2(4) . . ?
C29 C28 P2 128.6(3) . . ?
O27 C25 C24 120.0(3) . . ?
N20 C25 O27 117.0(3) . . ?
N20 C25 C24 122.9(3) . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.5(4) . . ?
C51 C50 H50 119.3 . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 C54 116.1(3) . . ?
C48 C49 C54 124.4(3) . . ?
C4 C9 C10 115.0(3) . . ?
C8 C9 C10 125.5(4) . . ?
C8 C9 C4 119.5(4) . . ?
C23 C22 H22 121.3 . . ?
C23 C22 C21 117.5(4) . . ?
C21 C22 H22 121.3 . . ?
C49 C48 P3 129.9(3) . . ?
C53 C48 P3 112.4(3) . . ?
C53 C48 C49 117.6(3) . . ?
C14 C15 Ir1 127.6(3) . . ?
C14 C15 C10 116.9(3) . . ?
C10 C15 Ir1 115.5(3) . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
F65 C64 F66 106.1(3) . . ?
F65 C64 C59 113.0(3) . . ?
F66 C64 C59 112.2(4) . . ?
F67 C64 F65 105.7(4) . . ?
F67 C64 F66 106.1(4) . . ?
F67 C64 C59 113.0(4) . . ?
C28 C33 H33 119.2 . . ?
C28 C33 C32 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C61 C60 C59 121.2(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C31 C30 C29 121.5(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C63 C58 P3 117.4(3) . . ?
C63 C58 C59 117.4(4) . . ?
C59 C58 P3 125.2(3) . . ?
C15 C10 C9 114.2(3) . . ?
C11 C10 C9 124.8(3) . . ?
C11 C10 C15 121.1(4) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C58 C63 H63 119.1 . . ?
C62 C63 C58 121.7(4) . . ?
C62 C63 H63 119.1 . . ?
C60 C59 C64 116.4(4) . . ?
C60 C59 C58 120.0(4) . . ?
C58 C59 C64 123.6(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C25 C24 C23 117.3(4) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C39 C38 P2 131.2(3) . . ?
C43 C38 P2 110.3(3) . . ?
C43 C38 C39 118.2(4) . . ?
C38 C39 C44 125.2(4) . . ?
C40 C39 C38 119.0(5) . . ?
C40 C39 C44 115.7(4) . . ?
C28 C29 C34 124.3(4) . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 C34 116.4(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C9 C4 Ir1 115.1(3) . . ?
C5 C4 Ir1 124.7(3) . . ?
C5 C4 C9 120.1(3) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 C63 120.2(4) . . ?
C61 C62 H62 119.9 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 C38 121.7(4) . . ?
C42 C43 H43 119.1 . . ?
C43 C42 H42 120.3 . . ?
C41 C42 C43 119.5(5) . . ?
C41 C42 H42 120.3 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(4) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.5(4) . . ?
C52 C51 H51 120.2 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 H32 120.2 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(4) . . ?
C62 C61 H61 120.3 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.7(4) . . ?
C53 C52 H52 120.1 . . ?
F45 C44 F46 106.4(4) . . ?
F45 C44 F47 105.1(4) . . ?
F45 C44 C39 115.5(4) . . ?
F46 C44 F47 106.2(4) . . ?
F46 C44 C39 111.9(4) . . ?
F47 C44 C39 111.2(4) . . ?
O26 C21 C22 120.0(3) . . ?
N20 C21 O26 116.9(3) . . ?
N20 C21 C22 123.1(4) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(5) . . ?
C41 C40 H40 119.3 . . ?
Cl4 C91 Cl3 111.9(3) . . ?
Cl4 C91 H91A 109.2 . . ?
Cl4 C91 H91B 109.2 . . ?
Cl3 C91 H91A 109.2 . . ?
Cl3 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
F35 C34 F36 108.3(4) . . ?
F35 C34 F37 106.3(4) . . ?
F35 C34 C29 112.6(4) . . ?
F36 C34 F37 105.9(4) . . ?
F36 C34 C29 112.0(4) . . ?
F37 C34 C29 111.4(4) . . ?
F56 C54 F57 104.9(3) . . ?
F56 C54 C49 111.7(3) . . ?
F57 C54 C49 111.5(3) . . ?
F55 C54 F56 107.2(3) . . ?
F55 C54 F57 106.8(3) . . ?
F55 C54 C49 114.3(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.9 . . ?
Cl2 C90 H90A 108.3 . . ?
Cl2 C90 H90B 108.3 . . ?
Cl1 C90 Cl2 116.1(4) . . ?
Cl1 C90 H90A 108.3 . . ?
Cl1 C90 H90B 108.3 . . ?
H90A C90 H90B 107.4 . . ?
C48 C53 H53 118.9 . . ?
C52 C53 C48 122.2(4) . . ?
C52 C53 H53 118.9 . . ?

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 P2 O26 C21 9.2(3) . . . . ?
Ir1 P2 C28 C33 40.4(3) . . . . ?
Ir1 P2 C28 C29 -138.8(3) . . . . ?
Ir1 P2 C38 C39 93.3(4) . . . . ?
Ir1 P2 C38 C43 -79.7(3) . . . . ?
Ir1 P3 O27 C25 16.7(3) . . . . ?
Ir1 P3 C48 C49 165.9(3) . . . . ?
Ir1 P3 C48 C53 -15.1(3) . . . . ?
Ir1 P3 C58 C63 -90.8(3) . . . . ?
Ir1 P3 C58 C59 90.9(3) . . . . ?
Ir1 N20 C25 O27 -7.3(4) . . . . ?
Ir1 N20 C25 C24 171.4(3) . . . . ?
Ir1 N20 C21 O26 7.5(4) . . . . ?
Ir1 N20 C21 C22 -171.9(3) . . . . ?
Ir1 C15 C14 C13 -176.8(3) . . . . ?
Ir1 C15 C10 C9 -4.5(4) . . . . ?
Ir1 C15 C10 C11 176.4(3) . . . . ?
Ir1 C4 C5 C6 172.7(3) . . . . ?
P2 O26 C21 N20 -11.4(4) . . . . ?
P2 O26 C21 C22 168.0(3) . . . . ?
P2 C28 C33 C32 179.6(3) . . . . ?
P2 C28 C29 C30 178.6(3) . . . . ?
P2 C28 C29 C34 -0.1(6) . . . . ?
P2 C38 C39 C44 9.4(6) . . . . ?
P2 C38 C39 C40 -174.4(3) . . . . ?
P2 C38 C43 C42 176.4(3) . . . . ?
P3 O27 C25 N20 -8.2(4) . . . . ?
P3 O27 C25 C24 173.0(3) . . . . ?
P3 C48 C53 C52 -178.8(3) . . . . ?
P3 C58 C63 C62 -176.2(3) . . . . ?
P3 C58 C59 C64 -3.5(5) . . . . ?
P3 C58 C59 C60 174.6(3) . . . . ?
O26 P2 C28 C33 153.8(3) . . . . ?
O26 P2 C28 C29 -25.4(4) . . . . ?
O26 P2 C38 C39 -22.0(4) . . . . ?
O26 P2 C38 C43 165.0(3) . . . . ?
F65 C64 C59 C60 160.5(4) . . . . ?
F65 C64 C59 C58 -21.3(5) . . . . ?
F66 C64 C59 C60 40.5(5) . . . . ?
F66 C64 C59 C58 -141.3(4) . . . . ?
O27 P3 C48 C49 55.7(4) . . . . ?
O27 P3 C48 C53 -125.3(3) . . . . ?
O27 P3 C58 C63 17.4(3) . . . . ?
O27 P3 C58 C59 -160.9(3) . . . . ?
O27 C25 C24 C23 178.0(3) . . . . ?
F67 C64 C59 C60 -79.4(5) . . . . ?
F67 C64 C59 C58 98.8(4) . . . . ?
N20 C25 C24 C23 -0.6(6) . . . . ?
C28 P2 O26 C21 -116.1(3) . . . . ?
C28 P2 C38 C39 -130.4(4) . . . . ?
C28 P2 C38 C43 56.7(3) . . . . ?
C28 C33 C32 C31 1.8(6) . . . . ?
C28 C29 C34 F35 74.5(5) . . . . ?
C28 C29 C34 F36 -47.8(5) . . . . ?
C28 C29 C34 F37 -166.3(4) . . . . ?
C25 N20 C21 O26 176.9(3) . . . . ?
C25 N20 C21 C22 -2.4(5) . . . . ?
C50 C49 C48 P3 179.1(3) . . . . ?
C50 C49 C48 C53 0.2(5) . . . . ?
C50 C49 C54 F56 14.7(5) . . . . ?
C50 C49 C54 F57 -102.2(4) . . . . ?
C50 C49 C54 F55 136.6(4) . . . . ?
C50 C51 C52 C53 0.6(6) . . . . ?
C49 C50 C51 C52 -0.1(6) . . . . ?
C49 C48 C53 C52 0.3(6) . . . . ?
C9 C10 C11 C12 -178.2(4) . . . . ?
C9 C4 C5 C6 -4.4(5) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C48 P3 O27 C25 144.4(3) . . . . ?
C48 P3 C58 C63 121.1(3) . . . . ?
C48 P3 C58 C59 -57.2(4) . . . . ?
C48 C49 C54 F56 -167.6(3) . . . . ?
C48 C49 C54 F57 75.5(5) . . . . ?
C48 C49 C54 F55 -45.7(5) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
C13 C12 C11 C10 0.2(6) . . . . ?
C33 C28 C29 C30 -0.6(6) . . . . ?
C33 C28 C29 C34 -179.2(4) . . . . ?
C33 C32 C31 C30 -0.9(6) . . . . ?
C30 C29 C34 F35 -104.2(4) . . . . ?
C30 C29 C34 F36 133.5(4) . . . . ?
C30 C29 C34 F37 15.1(6) . . . . ?
C14 C15 C10 C9 178.1(3) . . . . ?
C14 C15 C10 C11 -0.9(5) . . . . ?
C14 C13 C12 C11 -0.9(6) . . . . ?
C58 P3 O27 C25 -107.5(3) . . . . ?
C58 P3 C48 C49 -47.1(4) . . . . ?
C58 P3 C48 C53 131.9(3) . . . . ?
C58 C63 C62 C61 0.7(7) . . . . ?
C10 C9 C4 Ir1 6.1(4) . . . . ?
C10 C9 C4 C5 -176.6(3) . . . . ?
C10 C9 C8 C7 179.4(3) . . . . ?
C10 C15 C14 C13 0.2(5) . . . . ?
C23 C22 C21 O26 -177.6(3) . . . . ?
C23 C22 C21 N20 1.8(6) . . . . ?
C63 C58 C59 C64 178.2(4) . . . . ?
C63 C58 C59 C60 -3.7(5) . . . . ?
C63 C62 C61 C60 -2.1(7) . . . . ?
C59 C60 C61 C62 0.5(7) . . . . ?
C59 C58 C63 C62 2.2(6) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C38 P2 O26 C21 135.1(3) . . . . ?
C38 P2 C28 C33 -95.6(3) . . . . ?
C38 P2 C28 C29 85.2(4) . . . . ?
C38 C39 C44 F45 -46.7(6) . . . . ?
C38 C39 C44 F46 -168.6(4) . . . . ?
C38 C39 C44 F47 72.9(5) . . . . ?
C38 C39 C40 C41 0.4(7) . . . . ?
C38 C43 C42 C41 -1.3(6) . . . . ?
C39 C38 C43 C42 2.4(6) . . . . ?
C39 C40 C41 C42 0.8(7) . . . . ?
C29 C28 C33 C32 -1.1(6) . . . . ?
C29 C30 C31 C32 -0.8(6) . . . . ?
C4 C9 C10 C15 -1.1(4) . . . . ?
C4 C9 C10 C11 178.0(3) . . . . ?
C4 C9 C8 C7 -0.2(5) . . . . ?
C4 C5 C6 C7 2.9(6) . . . . ?
C43 C38 C39 C44 -178.1(4) . . . . ?
C43 C38 C39 C40 -2.0(6) . . . . ?
C43 C42 C41 C40 -0.4(7) . . . . ?
C51 C50 C49 C48 -0.3(6) . . . . ?
C51 C50 C49 C54 177.5(4) . . . . ?
C51 C52 C53 C48 -0.7(6) . . . . ?
C8 C9 C10 C15 179.3(3) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C8 C9 C4 Ir1 -174.3(3) . . . . ?
C8 C9 C4 C5 3.1(5) . . . . ?
C8 C7 C6 C5 0.0(6) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C31 C30 C29 C28 1.6(6) . . . . ?
C31 C30 C29 C34 -179.7(4) . . . . ?
C61 C60 C59 C64 -179.3(4) . . . . ?
C61 C60 C59 C58 2.4(6) . . . . ?
C44 C39 C40 C41 176.9(4) . . . . ?
C21 N20 C25 O27 -176.9(3) . . . . ?
C21 N20 C25 C24 1.8(5) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C40 C39 C44 F45 137.0(4) . . . . ?
C40 C39 C44 F46 15.2(6) . . . . ?
C40 C39 C44 F47 -103.4(5) . . . . ?
C54 C49 C48 P3 1.5(6) . . . . ?
C54 C49 C48 C53 -177.5(3) . . . . ?

_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 909.082
_oxdiff_exptl_absorpt_empirical_full_min 0.535
####################################################################### 
# 
# 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_0491abc19s
_database_code_depnum_ccdc_archive 'CCDC 2217140'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

#====================================================================
# [Ir(PONOP-F)(TBE)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0491abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note   
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0491abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        37% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT605_0491abc19s          
; 
PROBLEM: Largest Solvent Accessible VOID in the Structure        195 A**3
RESPONSE: 
Problematic solvent disorder was treated using a solvent mask see
_smtbx_masks_void for details.
;
#====================================================================

_audit_creation_date             2022-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C39 H31 F12 Ir N O2 P2, C32 H12 B F24'
_chemical_formula_sum            'C71 H43 B F36 Ir N O2 P2'
_chemical_formula_weight         1891.01
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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                   13.06139(17)
_cell_length_b                   16.8397(2)
_cell_length_c                   20.1252(3)
_cell_angle_alpha                70.0356(13)
_cell_angle_beta                 85.5560(11)
_cell_angle_gamma                67.5931(13)
_cell_volume                     3839.33(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36175
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4550
_cell_measurement_theta_min      2.9800
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    4.966
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 5 2 0.2064
0 10 5 0.0344
-8 -5 -2 0.2004
0 -10 -5 0.0374
8 5 1 0.2030
1 0 12 0.0574
-8 -5 0 0.2063
0 0 -12 0.0447

_exptl_crystal_recrystallization_method 
'Crystals grown from Mesitylene/pentane/tert-butylethylene at 293 K'
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.075
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
8.4445 4.7917 2.0571 0.0330 -0.0316 0.9990
-0.0127 10.0906 4.9110 -0.8389 0.5332 0.1092
-8.4098 -5.2379 -2.2754 0.0058 0.0069 -1.0000
-0.1299 -10.1591 -4.9397 0.8373 -0.5320 -0.1260
8.4115 5.1830 0.6028 0.0748 0.1007 0.9921
0.5332 -0.0301 12.1628 -0.5328 -0.8384 0.1146
-8.3755 -5.1768 -0.0604 -0.0984 -0.1379 -0.9856
0.0873 0.4112 -12.0761 0.5364 0.8429 -0.0413

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.075
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         6.379
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -18.00   1.00    1.00    -  -42.07 -37.00 -30.00   99
  2  ω   -117.00 -18.00   1.00    1.00    -  -42.07 -37.00-120.00   99
  3  ω   -117.00 -18.00   1.00    1.00    -  -42.07 -37.00 150.00   99
  4  ω     23.00  98.00   1.00    1.00    -   42.07-125.00   0.00   75
  5  ω      1.00  83.00   1.00    1.00    -   42.07 -99.00 120.00   82
  6  ω     81.00 178.00   1.00    4.00    -  107.00  45.00-150.00   97
  7  ω     78.00 178.00   1.00    4.00    -  107.00  61.00 150.00  100
  8  ω     94.00 178.00   1.00    4.00    -  107.00 125.00  60.00   84
  9  ω     34.00 118.00   1.00    4.00    -  107.00-125.00 -60.00   84
 10  ω     94.00 178.00   1.00    4.00    -  107.00 125.00 150.00   84
 11  ω     35.00 136.00   1.00    4.00    -  107.00 -61.00 120.00  101
 12  ω     24.00 110.00   1.00    4.00    -  107.00 -94.00  60.00   86
 13  ω     34.00 133.00   1.00    4.00    -  107.00 -45.00-120.00   99
 14  ω     34.00 118.00   1.00    4.00    -  107.00-125.00 -30.00   84
 15  ω     81.00 178.00   1.00    4.00    -  107.00  45.00-120.00   97
 16  ω     24.00 110.00   1.00    4.00    -  107.00 -94.00 120.00   86
 17  ω     24.00 110.00   1.00    4.00    -  107.00 -94.00 150.00   86
 18  ω     34.00 118.00   1.00    4.00    -  107.00-125.00   0.00   84
 19  ω     81.00 178.00   1.00    4.00    -  107.00  45.00  90.00   97
 20  ω     24.00 110.00   1.00    4.00    -  107.00 -94.00-150.00   86
 21  ω     94.00 178.00   1.00    4.00    -  107.00 125.00-150.00   84
 22  ω     78.00 178.00   1.00    4.00    -  107.00  61.00 120.00  100
 23  ω     34.00 118.00   1.00    4.00    -  107.00-125.00-180.00   84
 24  ω     34.00 133.00   1.00    4.00    -  107.00 -45.00 120.00   99
 25  ω     31.00 113.00   1.00    4.00    -  107.00-111.00  27.45   82
 26  ω   -118.00  -9.00   1.00    1.00    -  -42.07 -77.00 -60.00  109
 27  ω   -114.00 -14.00   1.00    1.00    -  -42.07 -57.00  90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0495512000
_diffrn_orient_matrix_UB_12      -0.0606276000
_diffrn_orient_matrix_UB_13      -0.0461270000
_diffrn_orient_matrix_UB_21      -0.0358829000
_diffrn_orient_matrix_UB_22      0.0854746000
_diffrn_orient_matrix_UB_23      -0.0671510000
_diffrn_orient_matrix_UB_31      0.1122220000
_diffrn_orient_matrix_UB_32      0.0087619000
_diffrn_orient_matrix_UB_33      0.0045280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                13639
_reflns_number_total             14565
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.576
_refine_diff_density_min         -3.055
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1224
_refine_ls_number_reflns         14565
_refine_ls_number_restraints     1269
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1289P)²+4.1115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1740
_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
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F16A \\sim C224-F17A \\sim
C224-F18A
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F18A-F16A
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F16A \\sim C221-F17A \\sim
C221-F18A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F36 \\sim F37 \\sim F38 \\sim F46 \\sim F47 \\sim F48 \\sim F56 \\sim F57 \\sim
F58 \\sim F66 \\sim F67 \\sim F68 \\sim F10 \\sim F11 \\sim F12 \\sim F1 \\sim
F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9 \\sim F13
\\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F20 \\sim F21
\\sim F22 \\sim F23 \\sim F24 \\sim F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A
\\sim F6A \\sim F7A \\sim F8A \\sim F9A \\sim F13A \\sim F14A \\sim F15A \\sim
F16A \\sim F17A \\sim F18A \\sim F19A \\sim F20A \\sim F21A \\sim F22A \\sim
F23A \\sim F24A \\sim C207 \\sim C231 \\sim C232 \\sim C224 \\sim C223 \\sim
C215 \\sim C208 \\sim C4 \\sim C5 \\sim C7 \\sim C6 \\sim C9 \\sim C8: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F36) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F38) \\sim Ueq, Uanis(F46)
\\sim Ueq, Uanis(F47) \\sim Ueq, Uanis(F48) \\sim Ueq, Uanis(F56) \\sim Ueq,
Uanis(F57) \\sim Ueq, Uanis(F58) \\sim Ueq, Uanis(F66) \\sim Ueq, Uanis(F67)
\\sim Ueq, Uanis(F68) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F13) \\sim Ueq,
Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq,
Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7A)
\\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9A) \\sim Ueq, Uanis(F13A) \\sim Ueq,
Uanis(F14A) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16A) \\sim Ueq,
Uanis(F17A) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F19A) \\sim Ueq,
Uanis(F20A) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F22A) \\sim Ueq,
Uanis(F23A) \\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(C207) \\sim Ueq,
Uanis(C231) \\sim Ueq, Uanis(C232) \\sim Ueq, Uanis(C224) \\sim Ueq,
Uanis(C223) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.006 and sigma for
terminal atoms of 0.012
4. Others
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(1)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(1)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(2)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(5)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(5)
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F16(0.5) F17(0.5) F18(0.5) F7A(0.5)
 F8A(0.5) F9A(0.5) F16A(0.5) F17A(0.5) F18A(0.5)
5.a Ternary CH refined with riding coordinates:
 C5(H5)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33),
 C41(H41), C42(H42), C43(H43), C44(H44), C51(H51), C52(H52), C53(H53), C54(H54),
  C61(H61), C62(H62), C63(H63), C64(H64), C202(H202), C204(H204), C206(H206),
 C210(H210), C212(H212), C214(H214), C218(H218), C220(H220), C222(H222),
 C226(H226), C228(H228), C230(H230)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.05099(2) 0.75968(2) 0.20230(2) 0.02928(10) Uani 1 1 d . . . . .
P2 P 0.12651(10) 0.73195(9) 0.23138(7) 0.0345(3) Uani 1 1 d . . . . .
P3 P -0.23572(9) 0.84208(9) 0.17784(6) 0.0318(3) Uani 1 1 d . . . . .
F36 F 0.2352(3) 0.8785(4) 0.2777(3) 0.0715(12) Uani 1 1 d . U . . .
F37 F 0.3440(3) 0.7609(4) 0.2514(3) 0.0742(13) Uani 1 1 d . U . . .
F38 F 0.3833(4) 0.7851(5) 0.3422(4) 0.100(2) Uani 1 1 d . U . . .
F46 F 0.1391(4) 0.7938(3) 0.0711(2) 0.0655(10) Uani 1 1 d . U . . .
F47 F 0.2863(6) 0.7495(4) 0.0164(3) 0.112(2) Uani 1 1 d . U . . .
F48 F 0.2801(5) 0.8255(4) 0.0844(4) 0.100(2) Uani 1 1 d . U . . .
F56 F -0.4586(3) 0.9959(3) 0.1315(3) 0.0707(12) Uani 1 1 d . U . . .
F57 F -0.5816(4) 1.0428(5) 0.1991(4) 0.111(2) Uani 1 1 d . U . . .
F58 F -0.5693(4) 0.9263(5) 0.1739(4) 0.110(2) Uani 1 1 d . U . . .
F66 F -0.1566(3) 0.8981(3) 0.0278(2) 0.0587(9) Uani 1 1 d . U . . .
F67 F -0.3156(4) 1.0089(3) -0.0005(2) 0.0714(12) Uani 1 1 d . U . . .
F68 F -0.2502(5) 0.9277(4) -0.0671(2) 0.0830(15) Uani 1 1 d . U . . .
O26 O 0.1354(3) 0.8325(3) 0.1925(2) 0.0404(8) Uani 1 1 d . . . . .
O27 O -0.2422(3) 0.9483(3) 0.1430(2) 0.0396(8) Uani 1 1 d . . . . .
N20 N -0.0526(3) 0.8902(3) 0.1661(2) 0.0324(8) Uani 1 1 d . . . . .
C4 C -0.0320(8) 0.6179(5) 0.2626(4) 0.0646(17) Uani 1 1 d . U . . .
H4A H 0.045006 0.572973 0.276310 0.078 Uiso 1 1 calc R U . . .
H4B H -0.083560 0.609640 0.300778 0.078 Uiso 1 1 calc R U . . .
C5 C -0.0697(9) 0.6359(6) 0.1988(5) 0.078(2) Uani 1 1 d . U . . .
H5 H -0.150112 0.645464 0.199507 0.094 Uiso 1 1 calc R U . . .
C6 C -0.0159(7) 0.5943(6) 0.1405(5) 0.0674(17) Uani 1 1 d . U . . .
C7 C 0.1040(10) 0.5524(10) 0.1469(8) 0.108(3) Uani 1 1 d . U . . .
H7A H 0.134876 0.598247 0.120933 0.162 Uiso 1 1 calc R U . . .
H7B H 0.128748 0.502916 0.126999 0.162 Uiso 1 1 calc R U . . .
H7C H 0.129673 0.527649 0.196930 0.162 Uiso 1 1 calc R U . . .
C8 C -0.0566(12) 0.5149(9) 0.1535(8) 0.113(4) Uani 1 1 d . U . . .
H8A H -0.011779 0.461980 0.193057 0.169 Uiso 1 1 calc R U . . .
H8B H -0.048956 0.498292 0.110734 0.169 Uiso 1 1 calc R U . . .
H8C H -0.134628 0.534521 0.164976 0.169 Uiso 1 1 calc R U . . .
C9 C -0.0669(13) 0.6607(9) 0.0711(7) 0.117(4) Uani 1 1 d . U . . .
H9A H -0.147665 0.678658 0.071279 0.176 Uiso 1 1 calc R U . . .
H9B H -0.038643 0.633103 0.034351 0.176 Uiso 1 1 calc R U . . .
H9C H -0.048546 0.714729 0.061253 0.176 Uiso 1 1 calc R U . . .
C21 C 0.0412(4) 0.9062(4) 0.1664(3) 0.0342(10) Uani 1 1 d . . . . .
C22 C 0.0449(5) 0.9917(5) 0.1419(3) 0.0504(14) Uani 1 1 d . . . . .
H22 H 0.112623 1.000259 0.142501 0.060 Uiso 1 1 calc R U . . .
C23 C -0.0534(6) 1.0643(5) 0.1164(4) 0.0571(16) Uani 1 1 d . . . . .
H23 H -0.053742 1.124423 0.098057 0.069 Uiso 1 1 calc R U . . .
C24 C -0.1519(5) 1.0517(4) 0.1169(4) 0.0512(14) Uani 1 1 d . . . . .
H24 H -0.220119 1.102146 0.100349 0.061 Uiso 1 1 calc R U . . .
C25 C -0.1481(4) 0.9645(4) 0.1419(3) 0.0371(10) Uani 1 1 d . . . . .
C28 C 0.1601(5) 0.7084(4) 0.3238(3) 0.0469(13) Uani 1 1 d . . . . .
C30 C 0.2538(8) 0.7092(6) 0.4229(5) 0.078(3) Uani 1 1 d . . . . .
H30 H 0.305921 0.724840 0.440820 0.094 Uiso 1 1 calc R U . . .
C31 C 0.1977(9) 0.6615(7) 0.4693(5) 0.092(4) Uani 1 1 d . . . . .
H31 H 0.211001 0.645202 0.518863 0.110 Uiso 1 1 calc R U . . .
C32 C 0.1235(9) 0.6372(6) 0.4455(4) 0.081(3) Uani 1 1 d . . . . .
H32 H 0.085348 0.604014 0.478073 0.097 Uiso 1 1 calc R U . . .
C33 C 0.1037(7) 0.6615(5) 0.3722(4) 0.0593(17) Uani 1 1 d . . . . .
H33 H 0.050811 0.645495 0.355531 0.071 Uiso 1 1 calc R U . . .
C34 C 0.2359(6) 0.7349(5) 0.3507(4) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.2993(6) 0.7901(7) 0.3049(5) 0.070(2) Uani 1 1 d . . . . .
C39 C 0.2521(4) 0.6552(4) 0.2053(3) 0.0412(12) Uani 1 1 d . . . . .
C40 C 0.2978(5) 0.6727(5) 0.1389(3) 0.0467(13) Uani 1 1 d . . . . .
C41 C 0.3933(6) 0.6052(6) 0.1277(5) 0.066(2) Uani 1 1 d . . . . .
H41 H 0.426625 0.617319 0.083567 0.079 Uiso 1 1 calc R U . . .
C42 C 0.4400(6) 0.5214(7) 0.1798(5) 0.079(3) Uani 1 1 d . . . . .
H42 H 0.506206 0.476789 0.171891 0.094 Uiso 1 1 calc R U . . .
C43 C 0.3908(8) 0.5017(7) 0.2436(5) 0.085(3) Uani 1 1 d . . . . .
H43 H 0.419409 0.442434 0.278172 0.102 Uiso 1 1 calc R U . . .
C44 C 0.2985(6) 0.5704(5) 0.2562(4) 0.0624(19) Uani 1 1 d . . . . .
H44 H 0.267092 0.558393 0.300988 0.075 Uiso 1 1 calc R U . . .
C45 C 0.2488(8) 0.7611(6) 0.0775(4) 0.070(2) Uani 1 1 d . . . . .
C49 C -0.3207(4) 0.8480(4) 0.2534(3) 0.0400(12) Uani 1 1 d . . . . .
C50 C -0.4324(5) 0.9058(6) 0.2539(4) 0.0611(17) Uani 1 1 d . . . . .
C51 C -0.4802(7) 0.9035(8) 0.3185(6) 0.082(3) Uani 1 1 d . . . . .
H51 H -0.555409 0.942296 0.318355 0.099 Uiso 1 1 calc R U . . .
C52 C -0.4230(7) 0.8475(7) 0.3821(5) 0.073(2) Uani 1 1 d . . . . .
H52 H -0.457670 0.848621 0.425184 0.087 Uiso 1 1 calc R U . . .
C53 C -0.3139(7) 0.7891(6) 0.3828(4) 0.0643(19) Uani 1 1 d . . . . .
H53 H -0.273404 0.748485 0.426389 0.077 Uiso 1 1 calc R U . . .
C54 C -0.2649(5) 0.7909(4) 0.3192(3) 0.0459(12) Uani 1 1 d . . . . .
H54 H -0.189689 0.751385 0.320167 0.055 Uiso 1 1 calc R U . . .
C55 C -0.5082(6) 0.9664(7) 0.1908(6) 0.078(2) Uani 1 1 d . . . . .
C59 C -0.3162(5) 0.8293(4) 0.1150(3) 0.0434(12) Uani 1 1 d . . . . .
C60 C -0.3166(5) 0.8607(5) 0.0411(3) 0.0485(13) Uani 1 1 d . . . . .
C61 C -0.3736(7) 0.8333(7) 0.0025(4) 0.069(2) Uani 1 1 d . . . . .
H61 H -0.372828 0.852905 -0.047698 0.082 Uiso 1 1 calc R U . . .
C62 C -0.4297(9) 0.7795(8) 0.0358(5) 0.087(3) Uani 1 1 d . . . . .
H62 H -0.470485 0.763953 0.008545 0.104 Uiso 1 1 calc R U . . .
C63 C -0.4288(8) 0.7466(8) 0.1087(5) 0.081(3) Uani 1 1 d . . . . .
H63 H -0.466485 0.707128 0.131666 0.098 Uiso 1 1 calc R U . . .
C64 C -0.3722(6) 0.7721(5) 0.1478(4) 0.0563(16) Uani 1 1 d . . . . .
H64 H -0.371682 0.750054 0.198006 0.068 Uiso 1 1 calc R U . . .
C65 C -0.2601(6) 0.9237(6) 0.0009(3) 0.0589(17) Uani 1 1 d . . . . .
F10 F 0.9837(4) -0.0812(4) 0.3158(3) 0.0720(12) Uani 1 1 d . U . . .
F11 F 0.9048(5) -0.1553(3) 0.3960(3) 0.0775(13) Uani 1 1 d . U . . .
F12 F 0.8129(4) -0.0523(3) 0.3012(2) 0.0634(10) Uani 1 1 d . U . . .
C201 C 0.9147(4) 0.2671(4) 0.3032(3) 0.0394(11) Uani 1 1 d . . . . .
C202 C 0.9674(5) 0.2902(4) 0.3474(3) 0.0472(13) Uani 1 1 d . . . . .
H202 H 0.928871 0.307329 0.385413 0.057 Uiso 1 1 calc R U . . .
C203 C 1.0742(5) 0.2890(5) 0.3374(4) 0.0625(19) Uani 1 1 d D . . . .
C204 C 1.1345(5) 0.2638(6) 0.2837(5) 0.0658(19) Uani 1 1 d . . . . .
H204 H 1.206869 0.264572 0.276403 0.079 Uiso 1 1 calc R U . . .
C205 C 1.0849(5) 0.2370(5) 0.2402(4) 0.0623(18) Uani 1 1 d D . . . .
C206 C 0.9784(5) 0.2396(5) 0.2495(4) 0.0521(14) Uani 1 1 d . . . . .
H206 H 0.946540 0.222245 0.218655 0.063 Uiso 1 1 calc R U . . .
C207 C 1.1237(5) 0.3177(5) 0.3850(4) 0.088(2) Uani 1 1 d D U . . .
C208 C 1.1459(6) 0.2039(5) 0.1818(5) 0.092(3) Uani 1 1 d D U . . .
C209 C 0.8099(4) 0.1609(4) 0.3663(3) 0.0354(10) Uani 1 1 d . . . . .
C210 C 0.8093(4) 0.1367(4) 0.4400(3) 0.0363(10) Uani 1 1 d . . . . .
H210 H 0.793551 0.182979 0.460495 0.044 Uiso 1 1 calc R U . . .
C211 C 0.8313(4) 0.0466(4) 0.4849(3) 0.0418(11) Uani 1 1 d D . . . .
C212 C 0.8580(4) -0.0231(4) 0.4570(3) 0.0418(11) Uani 1 1 d . . . . .
H212 H 0.873543 -0.084378 0.486798 0.050 Uiso 1 1 calc R U . . .
C213 C 0.8613(5) -0.0003(4) 0.3837(3) 0.0413(11) Uani 1 1 d . . . . .
C214 C 0.8378(5) 0.0888(4) 0.3400(3) 0.0403(11) Uani 1 1 d . . . . .
H214 H 0.840705 0.101621 0.290268 0.048 Uiso 1 1 calc R U . . .
C215 C 0.8230(4) 0.0280(3) 0.5632(3) 0.0514(14) Uani 1 1 d D U . . .
C216 C 0.8907(6) -0.0727(4) 0.3503(4) 0.0525(14) Uani 1 1 d . . . . .
C217 C 0.7064(4) 0.3420(4) 0.3469(2) 0.0337(10) Uani 1 1 d . . . . .
C218 C 0.7175(5) 0.4253(4) 0.3329(3) 0.0391(11) Uani 1 1 d . . . . .
H218 H 0.776615 0.435999 0.305637 0.047 Uiso 1 1 calc R U . . .
C219 C 0.6454(5) 0.4926(4) 0.3572(3) 0.0458(12) Uani 1 1 d D . . . .
C220 C 0.5556(5) 0.4811(4) 0.3957(3) 0.0453(12) Uani 1 1 d . . . . .
H220 H 0.505491 0.527446 0.412338 0.054 Uiso 1 1 calc R U . . .
C221 C 0.5424(4) 0.3997(4) 0.4088(3) 0.0395(11) Uani 1 1 d D . . . .
C222 C 0.6161(4) 0.3314(4) 0.3853(3) 0.0341(10) Uani 1 1 d . . . . .
H222 H 0.604794 0.276021 0.395741 0.041 Uiso 1 1 calc R U . . .
C223 C 0.6690(4) 0.5777(4) 0.3449(3) 0.0651(17) Uani 1 1 d D U . . .
C224 C 0.4470(4) 0.3842(3) 0.4501(3) 0.0485(13) Uani 1 1 d D U . . .
C225 C 0.7265(4) 0.2918(4) 0.2370(3) 0.0356(10) Uani 1 1 d . . . . .
C226 C 0.7416(4) 0.3560(4) 0.1763(3) 0.0414(11) Uani 1 1 d . . . . .
H226 H 0.793074 0.382561 0.178560 0.050 Uiso 1 1 calc R U . . .
C227 C 0.6832(4) 0.3826(5) 0.1121(3) 0.0473(13) Uani 1 1 d D . . . .
C228 C 0.6084(6) 0.3453(6) 0.1067(3) 0.0567(16) Uani 1 1 d . . . . .
H228 H 0.569222 0.362916 0.062900 0.068 Uiso 1 1 calc R U . . .
C229 C 0.5920(6) 0.2828(5) 0.1654(3) 0.0639(19) Uani 1 1 d D . . . .
C230 C 0.6496(5) 0.2562(5) 0.2308(3) 0.0498(14) Uani 1 1 d . . . . .
H230 H 0.635259 0.213074 0.271239 0.060 Uiso 1 1 calc R U . . .
C231 C 0.6988(5) 0.4552(5) 0.0492(4) 0.0714(18) Uani 1 1 d D U . . .
C232 C 0.5130(7) 0.2406(5) 0.1619(3) 0.098(3) Uani 1 1 d D U . . .
B200 B 0.7903(5) 0.2642(4) 0.3142(3) 0.0352(11) Uani 1 1 d . . . . .
F1 F 1.0479(7) 0.3867(7) 0.4034(6) 0.112(3) Uani 0.703(13) 1 d D U P A 1
F2 F 1.1999(8) 0.3509(8) 0.3551(5) 0.109(3) Uani 0.703(13) 1 d D U P A 1
F3 F 1.1688(10) 0.2517(6) 0.4451(4) 0.116(3) Uani 0.703(13) 1 d D U P A 1
F4 F 1.2329(7) 0.2252(8) 0.1630(6) 0.090(3) Uani 0.64(2) 1 d D U P B 1
F5 F 1.1846(10) 0.1101(5) 0.2049(7) 0.102(3) Uani 0.64(2) 1 d D U P B 1
F6 F 1.0816(6) 0.2283(11) 0.1247(4) 0.102(3) Uani 0.64(2) 1 d D U P B 1
F7 F 0.8867(7) 0.0526(7) 0.5919(4) 0.069(3) Uani 0.5 1 d D U P C 1
F8 F 0.8367(10) -0.0582(5) 0.5994(4) 0.089(3) Uani 0.5 1 d D U P C 1
F9 F 0.7168(5) 0.0763(6) 0.5761(4) 0.055(2) Uani 0.5 1 d D U P C 1
F13 F 0.7352(10) 0.5920(6) 0.2914(5) 0.072(3) Uani 0.60(2) 1 d D U P D 1
F14 F 0.7273(9) 0.5689(6) 0.4013(5) 0.069(3) Uani 0.60(2) 1 d D U P D 1
F15 F 0.5805(6) 0.6523(4) 0.3334(6) 0.067(2) Uani 0.60(2) 1 d D U P D 1
F16 F 0.3607(6) 0.4615(5) 0.4413(5) 0.084(3) Uani 0.5 1 d D U P E 1
F17 F 0.4733(7) 0.3486(7) 0.5193(3) 0.070(2) Uani 0.5 1 d D U P E 1
F18 F 0.4120(7) 0.3295(7) 0.4340(5) 0.074(2) Uani 0.5 1 d D U P E 1
F19 F 0.8013(6) 0.4533(7) 0.0454(4) 0.096(3) Uani 0.685(11) 1 d D U P F 1
F20 F 0.6690(9) 0.4572(7) -0.0122(3) 0.094(3) Uani 0.685(11) 1 d D U P F 1
F21 F 0.6382(9) 0.5396(4) 0.0517(5) 0.110(3) Uani 0.685(11) 1 d D U P F 1
F22 F 0.4262(8) 0.2993(8) 0.1129(6) 0.106(4) Uani 0.534(12) 1 d D U P G 1
F23 F 0.5576(10) 0.1707(8) 0.1362(8) 0.121(4) Uani 0.534(12) 1 d D U P G 1
F24 F 0.4656(10) 0.2119(10) 0.2205(5) 0.100(3) Uani 0.534(12) 1 d D U P G 1
F1A F 1.2344(7) 0.2885(16) 0.3832(11) 0.110(5) Uani 0.297(13) 1 d D U P A 2
F2A F 1.1045(18) 0.2847(15) 0.4530(4) 0.099(5) Uani 0.297(13) 1 d D U P A 2
F3A F 1.0881(19) 0.4074(7) 0.3688(10) 0.116(5) Uani 0.297(13) 1 d D U P A 2
F4A F 1.1409(18) 0.1289(13) 0.1800(12) 0.108(5) Uani 0.36(2) 1 d D U P B 2
F5A F 1.1046(16) 0.2696(13) 0.1182(4) 0.120(6) Uani 0.36(2) 1 d D U P B 2
F6A F 1.2529(7) 0.1925(16) 0.1854(10) 0.091(5) Uani 0.36(2) 1 d D U P B 2
F7A F 0.7249(6) 0.0371(7) 0.5862(4) 0.071(3) Uani 0.5 1 d D U P C 2
F8A F 0.8566(7) 0.0837(6) 0.5835(4) 0.055(2) Uani 0.5 1 d D U P C 2
F9A F 0.8953(7) -0.0563(5) 0.5997(4) 0.071(3) Uani 0.5 1 d D U P C 2
F13A F 0.5815(9) 0.6406(7) 0.3631(11) 0.083(4) Uani 0.40(2) 1 d D U P D 2
F14A F 0.6768(19) 0.6182(10) 0.2762(4) 0.102(5) Uani 0.40(2) 1 d D U P D 2
F15A F 0.7562(9) 0.5651(7) 0.3801(9) 0.075(4) Uani 0.40(2) 1 d D U P D 2
F16A F 0.4782(7) 0.3063(5) 0.5037(4) 0.081(3) Uani 0.5 1 d D U P E 2
F17A F 0.3735(6) 0.3806(7) 0.4101(4) 0.075(3) Uani 0.5 1 d D U P E 2
F18A F 0.3906(7) 0.4488(6) 0.4766(5) 0.077(3) Uani 0.5 1 d D U P E 2
F19A F 0.6125(12) 0.4977(12) 0.0022(7) 0.104(5) Uani 0.315(11) 1 d D U P F 2
F20A F 0.7186(19) 0.5178(10) 0.0639(7) 0.099(5) Uani 0.315(11) 1 d D U P F 2
F21A F 0.7837(14) 0.4189(10) 0.0131(8) 0.113(6) Uani 0.315(11) 1 d D U P F 2
F22A F 0.5563(10) 0.1484(6) 0.1959(9) 0.118(4) Uani 0.466(12) 1 d D U P G 2
F23A F 0.4225(8) 0.2692(11) 0.1990(8) 0.109(4) Uani 0.466(12) 1 d D U P G 2
F24A F 0.4756(13) 0.2551(11) 0.0989(5) 0.122(4) Uani 0.466(12) 1 d D U P G 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 P2 2.2657(11) . ?
Ir1 P3 2.2704(12) . ?
Ir1 N20 2.058(4) . ?
Ir1 C4 2.203(8) . ?
Ir1 C5 2.213(9) . ?
P2 O26 1.650(4) . ?
P2 C28 1.816(6) . ?
P2 C39 1.830(6) . ?
P3 O27 1.654(4) . ?
P3 C49 1.821(5) . ?
P3 C59 1.822(5) . ?
F36 C35 1.334(11) . ?
F37 C35 1.337(9) . ?
F38 C35 1.337(7) . ?
F46 C45 1.323(10) . ?
F47 C45 1.337(9) . ?
F48 C45 1.348(10) . ?
F56 C55 1.346(11) . ?
F57 C55 1.335(11) . ?
F58 C55 1.348(11) . ?
F66 C65 1.348(8) . ?
F67 C65 1.329(10) . ?
F68 C65 1.347(8) . ?
O26 C21 1.349(7) . ?
O27 C25 1.355(6) . ?
N20 C21 1.352(6) . ?
N20 C25 1.359(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.304(12) . ?
C5 H5 1.0000 . ?
C5 C6 1.556(13) . ?
C6 C7 1.447(14) . ?
C6 C8 1.554(13) . ?
C6 C9 1.469(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 C22 1.372(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(8) . ?
C28 C33 1.386(10) . ?
C28 C34 1.434(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(16) . ?
C30 C34 1.378(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.511(14) . ?
C39 C40 1.404(9) . ?
C39 C44 1.377(10) . ?
C40 C41 1.396(10) . ?
C40 C45 1.514(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.395(10) . ?
C44 H44 0.9500 . ?
C49 C50 1.413(9) . ?
C49 C54 1.398(9) . ?
C50 C51 1.392(12) . ?
C50 C55 1.475(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.368(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(9) . ?
C54 H54 0.9500 . ?
C59 C60 1.398(8) . ?
C59 C64 1.388(8) . ?
C60 C61 1.403(9) . ?
C60 C65 1.497(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.350(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(9) . ?
C64 H64 0.9500 . ?
F10 C216 1.334(8) . ?
F11 C216 1.332(8) . ?
F12 C216 1.337(8) . ?
C201 C202 1.395(8) . ?
C201 C206 1.407(9) . ?
C201 B200 1.640(7) . ?
C202 H202 0.9500 . ?
C202 C203 1.387(9) . ?
C203 C204 1.375(12) . ?
C203 C207 1.490(10) . ?
C204 H204 0.9500 . ?
C204 C205 1.405(11) . ?
C205 C206 1.375(9) . ?
C205 C208 1.512(13) . ?
C206 H206 0.9500 . ?
C207 F1 1.353(8) . ?
C207 F2 1.330(7) . ?
C207 F3 1.318(7) . ?
C207 F1A 1.341(8) . ?
C207 F2A 1.334(8) . ?
C207 F3A 1.326(8) . ?
C208 F4 1.310(7) . ?
C208 F5 1.376(8) . ?
C208 F6 1.327(8) . ?
C208 F4A 1.303(8) . ?
C208 F5A 1.356(8) . ?
C208 F6A 1.341(8) . ?
C209 C210 1.399(7) . ?
C209 C214 1.398(7) . ?
C209 B200 1.628(8) . ?
C210 H210 0.9500 . ?
C210 C211 1.405(8) . ?
C211 C212 1.387(8) . ?
C211 C215 1.501(8) . ?
C212 H212 0.9500 . ?
C212 C213 1.392(8) . ?
C213 C214 1.382(8) . ?
C213 C216 1.500(8) . ?
C214 H214 0.9500 . ?
C215 F7 1.304(7) . ?
C215 F8 1.330(7) . ?
C215 F9 1.372(6) . ?
C215 F7A 1.298(7) . ?
C215 F8A 1.357(6) . ?
C215 F9A 1.350(6) . ?
C217 C218 1.394(8) . ?
C217 C222 1.395(7) . ?
C217 B200 1.653(8) . ?
C218 H218 0.9500 . ?
C218 C219 1.381(8) . ?
C219 C220 1.395(9) . ?
C219 C223 1.514(9) . ?
C220 H220 0.9500 . ?
C220 C221 1.380(8) . ?
C221 C222 1.389(7) . ?
C221 C224 1.501(8) . ?
C222 H222 0.9500 . ?
C223 F13 1.343(6) . ?
C223 F14 1.349(7) . ?
C223 F15 1.305(6) . ?
C223 F13A 1.355(7) . ?
C223 F14A 1.333(7) . ?
C223 F15A 1.296(7) . ?
C224 F16 1.324(6) . ?
C224 F17 1.327(6) . ?
C224 F18 1.308(6) . ?
C224 F16A 1.320(6) . ?
C224 F17A 1.331(6) . ?
C224 F18A 1.317(6) . ?
C225 C226 1.386(8) . ?
C225 C230 1.383(8) . ?
C225 B200 1.655(7) . ?
C226 H226 0.9500 . ?
C226 C227 1.397(8) . ?
C227 C228 1.376(9) . ?
C227 C231 1.493(11) . ?
C228 H228 0.9500 . ?
C228 C229 1.352(10) . ?
C229 C230 1.412(8) . ?
C229 C232 1.477(11) . ?
C230 H230 0.9500 . ?
C231 F19 1.324(7) . ?
C231 F20 1.309(7) . ?
C231 F21 1.354(7) . ?
C231 F19A 1.329(8) . ?
C231 F20A 1.304(8) . ?
C231 F21A 1.339(8) . ?
C232 F22 1.375(8) . ?
C232 F23 1.357(8) . ?
C232 F24 1.316(8) . ?
C232 F22A 1.364(8) . ?
C232 F23A 1.364(8) . ?
C232 F24A 1.304(8) . ?

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 P3 156.46(5) . . ?
N20 Ir1 P2 79.28(12) . . ?
N20 Ir1 P3 79.53(11) . . ?
N20 Ir1 C4 167.3(2) . . ?
N20 Ir1 C5 158.3(3) . . ?
C4 Ir1 P2 92.2(2) . . ?
C4 Ir1 P3 106.8(2) . . ?
C4 Ir1 C5 34.4(3) . . ?
C5 Ir1 P2 111.8(3) . . ?
C5 Ir1 P3 91.6(3) . . ?
O26 P2 Ir1 102.73(13) . . ?
O26 P2 C28 102.3(3) . . ?
O26 P2 C39 102.4(2) . . ?
C28 P2 Ir1 116.6(2) . . ?
C28 P2 C39 102.8(2) . . ?
C39 P2 Ir1 126.56(17) . . ?
O27 P3 Ir1 102.99(13) . . ?
O27 P3 C49 101.4(2) . . ?
O27 P3 C59 104.9(2) . . ?
C49 P3 Ir1 116.61(19) . . ?
C49 P3 C59 105.7(2) . . ?
C59 P3 Ir1 122.4(2) . . ?
C21 O26 P2 118.6(3) . . ?
C25 O27 P3 118.9(3) . . ?
C21 N20 Ir1 121.5(4) . . ?
C21 N20 C25 116.7(4) . . ?
C25 N20 Ir1 121.8(3) . . ?
Ir1 C4 H4A 116.2 . . ?
Ir1 C4 H4B 116.2 . . ?
H4A C4 H4B 113.2 . . ?
C5 C4 Ir1 73.2(5) . . ?
C5 C4 H4A 116.2 . . ?
C5 C4 H4B 116.2 . . ?
Ir1 C5 H5 109.3 . . ?
C4 C5 Ir1 72.4(5) . . ?
C4 C5 H5 109.3 . . ?
C4 C5 C6 130.6(10) . . ?
C6 C5 Ir1 120.5(6) . . ?
C6 C5 H5 109.3 . . ?
C7 C6 C5 115.1(8) . . ?
C7 C6 C8 105.6(10) . . ?
C7 C6 C9 116.7(10) . . ?
C8 C6 C5 103.8(8) . . ?
C9 C6 C5 108.8(8) . . ?
C9 C6 C8 105.5(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O26 C21 N20 116.7(4) . . ?
O26 C21 C22 119.5(4) . . ?
N20 C21 C22 123.8(5) . . ?
C21 C22 H22 121.5 . . ?
C21 C22 C23 117.1(5) . . ?
C23 C22 H22 121.5 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(6) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.8(6) . . ?
C25 C24 H24 121.1 . . ?
O27 C25 N20 116.6(4) . . ?
O27 C25 C24 120.2(5) . . ?
N20 C25 C24 123.2(5) . . ?
C33 C28 P2 115.3(5) . . ?
C33 C28 C34 117.9(6) . . ?
C34 C28 P2 126.8(6) . . ?
C31 C30 H30 119.4 . . ?
C31 C30 C34 121.2(9) . . ?
C34 C30 H30 119.4 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(7) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(10) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 121.2(8) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C28 C34 C35 124.4(6) . . ?
C30 C34 C28 119.2(9) . . ?
C30 C34 C35 116.3(8) . . ?
F36 C35 F37 108.0(8) . . ?
F36 C35 F38 106.5(7) . . ?
F36 C35 C34 111.9(6) . . ?
F37 C35 C34 112.4(7) . . ?
F38 C35 F37 106.3(6) . . ?
F38 C35 C34 111.4(8) . . ?
C40 C39 P2 126.7(5) . . ?
C44 C39 P2 113.9(5) . . ?
C44 C39 C40 119.3(6) . . ?
C39 C40 C45 123.7(6) . . ?
C41 C40 C39 119.0(7) . . ?
C41 C40 C45 117.3(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(7) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(7) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 118.9(9) . . ?
C44 C43 H43 120.5 . . ?
C39 C44 C43 121.4(8) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
F46 C45 F47 107.6(8) . . ?
F46 C45 F48 108.1(7) . . ?
F46 C45 C40 113.4(5) . . ?
F47 C45 F48 106.4(6) . . ?
F47 C45 C40 110.6(7) . . ?
F48 C45 C40 110.5(8) . . ?
C50 C49 P3 128.3(5) . . ?
C54 C49 P3 114.6(4) . . ?
C54 C49 C50 117.0(6) . . ?
C49 C50 C55 125.7(7) . . ?
C51 C50 C49 119.2(8) . . ?
C51 C50 C55 115.0(7) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.6(8) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.2(7) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.0(8) . . ?
C54 C53 H53 120.5 . . ?
C49 C54 H54 118.5 . . ?
C53 C54 C49 123.1(7) . . ?
C53 C54 H54 118.5 . . ?
F56 C55 F58 105.7(9) . . ?
F56 C55 C50 115.1(6) . . ?
F57 C55 F56 104.3(8) . . ?
F57 C55 F58 105.4(7) . . ?
F57 C55 C50 113.1(9) . . ?
F58 C55 C50 112.3(8) . . ?
C60 C59 P3 127.9(4) . . ?
C64 C59 P3 112.6(4) . . ?
C64 C59 C60 119.0(5) . . ?
C59 C60 C61 118.8(6) . . ?
C59 C60 C65 122.9(5) . . ?
C61 C60 C65 118.3(6) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.8(7) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(7) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 120.5 . . ?
C62 C63 C64 118.9(7) . . ?
C64 C63 H63 120.5 . . ?
C59 C64 H64 119.4 . . ?
C63 C64 C59 121.2(7) . . ?
C63 C64 H64 119.4 . . ?
F66 C65 C60 113.0(6) . . ?
F67 C65 F66 106.9(6) . . ?
F67 C65 F68 106.3(6) . . ?
F67 C65 C60 112.4(6) . . ?
F68 C65 F66 106.2(6) . . ?
F68 C65 C60 111.7(6) . . ?
C202 C201 C206 115.7(5) . . ?
C202 C201 B200 124.0(5) . . ?
C206 C201 B200 120.2(5) . . ?
C201 C202 H202 119.0 . . ?
C203 C202 C201 122.0(7) . . ?
C203 C202 H202 119.0 . . ?
C202 C203 C207 119.1(6) . . ?
C204 C203 C202 121.6(6) . . ?
C204 C203 C207 119.3(5) . . ?
C203 C204 H204 121.3 . . ?
C203 C204 C205 117.5(6) . . ?
C205 C204 H204 121.3 . . ?
C204 C205 C208 121.8(5) . . ?
C206 C205 C204 120.7(7) . . ?
C206 C205 C208 117.5(6) . . ?
C201 C206 H206 118.8 . . ?
C205 C206 C201 122.5(6) . . ?
C205 C206 H206 118.8 . . ?
F1 C207 C203 112.4(5) . . ?
F2 C207 C203 113.4(6) . . ?
F2 C207 F1 103.5(6) . . ?
F3 C207 C203 113.4(6) . . ?
F3 C207 F1 105.7(7) . . ?
F3 C207 F2 107.7(6) . . ?
F1A C207 C203 111.9(7) . . ?
F2A C207 C203 113.6(6) . . ?
F2A C207 F1A 105.1(7) . . ?
F3A C207 C203 113.7(7) . . ?
F3A C207 F1A 105.8(7) . . ?
F3A C207 F2A 106.0(7) . . ?
F4 C208 C205 114.5(7) . . ?
F4 C208 F5 105.9(7) . . ?
F4 C208 F6 109.5(7) . . ?
F5 C208 C205 109.0(6) . . ?
F6 C208 C205 114.0(6) . . ?
F6 C208 F5 103.0(7) . . ?
F4A C208 C205 115.4(7) . . ?
F4A C208 F5A 107.6(8) . . ?
F4A C208 F6A 108.4(8) . . ?
F5A C208 C205 109.4(7) . . ?
F6A C208 C205 110.9(7) . . ?
F6A C208 F5A 104.7(7) . . ?
C210 C209 B200 122.6(4) . . ?
C214 C209 C210 115.6(5) . . ?
C214 C209 B200 121.5(5) . . ?
C209 C210 H210 118.8 . . ?
C209 C210 C211 122.4(5) . . ?
C211 C210 H210 118.8 . . ?
C210 C211 C215 118.6(4) . . ?
C212 C211 C210 120.3(5) . . ?
C212 C211 C215 121.0(5) . . ?
C211 C212 H212 121.1 . . ?
C211 C212 C213 117.8(5) . . ?
C213 C212 H212 121.1 . . ?
C212 C213 C216 120.3(6) . . ?
C214 C213 C212 121.4(5) . . ?
C214 C213 C216 118.3(5) . . ?
C209 C214 H214 118.8 . . ?
C213 C214 C209 122.4(5) . . ?
C213 C214 H214 118.8 . . ?
F7 C215 C211 115.2(6) . . ?
F7 C215 F8 109.9(6) . . ?
F7 C215 F9 105.4(5) . . ?
F8 C215 C211 112.9(5) . . ?
F8 C215 F9 103.3(6) . . ?
F9 C215 C211 109.2(5) . . ?
F7A C215 C211 115.5(5) . . ?
F7A C215 F8A 107.0(6) . . ?
F7A C215 F9A 108.8(6) . . ?
F8A C215 C211 110.8(5) . . ?
F9A C215 C211 110.6(5) . . ?
F9A C215 F8A 103.3(5) . . ?
F10 C216 F12 104.8(6) . . ?
F10 C216 C213 112.4(5) . . ?
F11 C216 F10 106.6(6) . . ?
F11 C216 F12 106.9(5) . . ?
F11 C216 C213 114.0(6) . . ?
F12 C216 C213 111.5(6) . . ?
C218 C217 C222 116.2(5) . . ?
C218 C217 B200 121.3(5) . . ?
C222 C217 B200 122.3(4) . . ?
C217 C218 H218 118.9 . . ?
C219 C218 C217 122.2(5) . . ?
C219 C218 H218 118.9 . . ?
C218 C219 C220 121.0(5) . . ?
C218 C219 C223 118.8(5) . . ?
C220 C219 C223 120.0(5) . . ?
C219 C220 H220 121.4 . . ?
C221 C220 C219 117.2(5) . . ?
C221 C220 H220 121.4 . . ?
C220 C221 C222 121.6(5) . . ?
C220 C221 C224 119.2(5) . . ?
C222 C221 C224 119.2(4) . . ?
C217 C222 H222 119.2 . . ?
C221 C222 C217 121.6(5) . . ?
C221 C222 H222 119.2 . . ?
F13 C223 C219 112.7(5) . . ?
F13 C223 F14 103.4(6) . . ?
F14 C223 C219 110.6(5) . . ?
F15 C223 C219 114.3(6) . . ?
F15 C223 F13 107.9(5) . . ?
F15 C223 F14 107.1(6) . . ?
F13A C223 C219 109.8(6) . . ?
F14A C223 C219 110.8(6) . . ?
F14A C223 F13A 104.4(6) . . ?
F15A C223 C219 114.9(6) . . ?
F15A C223 F13A 107.1(6) . . ?
F15A C223 F14A 109.4(7) . . ?
F16 C224 C221 111.8(5) . . ?
F16 C224 F17 105.1(5) . . ?
F17 C224 C221 111.5(5) . . ?
F18 C224 C221 113.8(5) . . ?
F18 C224 F16 107.1(6) . . ?
F18 C224 F17 106.9(6) . . ?
F16A C224 C221 112.9(5) . . ?
F16A C224 F17A 105.8(6) . . ?
F17A C224 C221 111.6(5) . . ?
F18A C224 C221 113.8(5) . . ?
F18A C224 F16A 106.6(6) . . ?
F18A C224 F17A 105.6(5) . . ?
C226 C225 B200 121.9(5) . . ?
C230 C225 C226 116.5(5) . . ?
C230 C225 B200 121.5(5) . . ?
C225 C226 H226 119.1 . . ?
C225 C226 C227 121.8(5) . . ?
C227 C226 H226 119.1 . . ?
C226 C227 C231 119.6(5) . . ?
C228 C227 C226 120.8(6) . . ?
C228 C227 C231 119.5(5) . . ?
C227 C228 H228 120.8 . . ?
C229 C228 C227 118.3(5) . . ?
C229 C228 H228 120.8 . . ?
C228 C229 C230 121.3(6) . . ?
C228 C229 C232 120.2(5) . . ?
C230 C229 C232 118.5(6) . . ?
C225 C230 C229 121.2(6) . . ?
C225 C230 H230 119.4 . . ?
C229 C230 H230 119.4 . . ?
F19 C231 C227 113.9(5) . . ?
F19 C231 F21 102.9(6) . . ?
F20 C231 C227 115.3(6) . . ?
F20 C231 F19 107.4(6) . . ?
F20 C231 F21 104.7(6) . . ?
F21 C231 C227 111.5(5) . . ?
F19A C231 C227 112.7(7) . . ?
F19A C231 F21A 104.1(7) . . ?
F20A C231 C227 114.8(7) . . ?
F20A C231 F19A 107.1(7) . . ?
F20A C231 F21A 106.5(7) . . ?
F21A C231 C227 110.8(7) . . ?
F22 C232 C229 111.8(6) . . ?
F23 C232 C229 112.6(6) . . ?
F23 C232 F22 101.2(6) . . ?
F24 C232 C229 117.3(6) . . ?
F24 C232 F22 104.7(7) . . ?
F24 C232 F23 107.7(7) . . ?
F22A C232 C229 111.6(6) . . ?
F23A C232 C229 110.6(6) . . ?
F23A C232 F22A 102.9(7) . . ?
F24A C232 C229 116.5(7) . . ?
F24A C232 F22A 107.5(7) . . ?
F24A C232 F23A 106.6(7) . . ?
C201 B200 C217 112.9(4) . . ?
C201 B200 C225 110.7(4) . . ?
C209 B200 C201 105.2(4) . . ?
C209 B200 C217 112.1(4) . . ?
C209 B200 C225 113.2(4) . . ?
C217 B200 C225 103.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P2 O26 C21 11.7(4) . . . . ?
Ir1 P2 C28 C33 34.0(5) . . . . ?
Ir1 P2 C28 C34 -144.6(5) . . . . ?
Ir1 P2 C39 C40 77.2(5) . . . . ?
Ir1 P2 C39 C44 -97.9(5) . . . . ?
Ir1 P3 O27 C25 -5.4(4) . . . . ?
Ir1 P3 C49 C50 168.2(5) . . . . ?
Ir1 P3 C49 C54 -8.1(5) . . . . ?
Ir1 P3 C59 C60 -74.3(7) . . . . ?
Ir1 P3 C59 C64 97.8(5) . . . . ?
Ir1 N20 C21 O26 -0.8(6) . . . . ?
Ir1 N20 C21 C22 179.0(4) . . . . ?
Ir1 N20 C25 O27 0.2(7) . . . . ?
Ir1 N20 C25 C24 -179.3(5) . . . . ?
Ir1 C4 C5 C6 115.5(10) . . . . ?
Ir1 C5 C6 C7 69.5(11) . . . . ?
Ir1 C5 C6 C8 -175.6(8) . . . . ?
Ir1 C5 C6 C9 -63.6(11) . . . . ?
P2 O26 C21 N20 -8.3(6) . . . . ?
P2 O26 C21 C22 171.9(4) . . . . ?
P2 C28 C33 C32 178.7(6) . . . . ?
P2 C28 C34 C30 -178.4(5) . . . . ?
P2 C28 C34 C35 1.6(9) . . . . ?
P2 C39 C40 C41 -178.6(5) . . . . ?
P2 C39 C40 C45 0.8(9) . . . . ?
P2 C39 C44 C43 176.2(7) . . . . ?
P3 O27 C25 N20 3.9(7) . . . . ?
P3 O27 C25 C24 -176.6(5) . . . . ?
P3 C49 C50 C51 -175.9(6) . . . . ?
P3 C49 C50 C55 8.2(11) . . . . ?
P3 C49 C54 C53 176.7(5) . . . . ?
P3 C59 C60 C61 171.6(6) . . . . ?
P3 C59 C60 C65 -9.4(10) . . . . ?
P3 C59 C64 C63 -173.5(8) . . . . ?
O26 P2 C28 C33 145.2(5) . . . . ?
O26 P2 C28 C34 -33.4(6) . . . . ?
O26 P2 C39 C40 -39.1(5) . . . . ?
O26 P2 C39 C44 145.8(5) . . . . ?
O26 C21 C22 C23 -179.5(6) . . . . ?
O27 P3 C49 C50 57.2(6) . . . . ?
O27 P3 C49 C54 -119.1(4) . . . . ?
O27 P3 C59 C60 42.1(7) . . . . ?
O27 P3 C59 C64 -145.8(5) . . . . ?
N20 C21 C22 C23 0.7(9) . . . . ?
C4 C5 C6 C7 -23.0(15) . . . . ?
C4 C5 C6 C8 91.9(12) . . . . ?
C4 C5 C6 C9 -156.1(11) . . . . ?
C21 N20 C25 O27 -178.6(5) . . . . ?
C21 N20 C25 C24 1.9(8) . . . . ?
C21 C22 C23 C24 1.3(11) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C23 C24 C25 O27 -179.5(6) . . . . ?
C23 C24 C25 N20 0.0(10) . . . . ?
C25 N20 C21 O26 178.0(4) . . . . ?
C25 N20 C21 C22 -2.2(8) . . . . ?
C28 P2 O26 C21 -109.5(4) . . . . ?
C28 P2 C39 C40 -145.1(5) . . . . ?
C28 P2 C39 C44 39.9(6) . . . . ?
C28 C34 C35 F36 76.9(8) . . . . ?
C28 C34 C35 F37 -44.9(10) . . . . ?
C28 C34 C35 F38 -164.0(6) . . . . ?
C30 C31 C32 C33 -0.2(13) . . . . ?
C30 C34 C35 F36 -103.1(7) . . . . ?
C30 C34 C35 F37 135.2(7) . . . . ?
C30 C34 C35 F38 16.0(9) . . . . ?
C31 C30 C34 C28 -2.2(11) . . . . ?
C31 C30 C34 C35 177.8(7) . . . . ?
C31 C32 C33 C28 1.2(12) . . . . ?
C33 C28 C34 C30 3.1(9) . . . . ?
C33 C28 C34 C35 -176.9(6) . . . . ?
C34 C28 C33 C32 -2.6(10) . . . . ?
C34 C30 C31 C32 0.7(13) . . . . ?
C39 P2 O26 C21 144.2(4) . . . . ?
C39 P2 C28 C33 -108.9(5) . . . . ?
C39 P2 C28 C34 72.6(6) . . . . ?
C39 C40 C41 C42 2.6(10) . . . . ?
C39 C40 C45 F46 -39.9(10) . . . . ?
C39 C40 C45 F47 -160.9(7) . . . . ?
C39 C40 C45 F48 81.6(8) . . . . ?
C40 C39 C44 C43 0.7(11) . . . . ?
C40 C41 C42 C43 1.8(13) . . . . ?
C41 C40 C45 F46 139.6(6) . . . . ?
C41 C40 C45 F47 18.6(10) . . . . ?
C41 C40 C45 F48 -98.9(7) . . . . ?
C41 C42 C43 C44 -4.9(14) . . . . ?
C42 C43 C44 C39 3.7(13) . . . . ?
C44 C39 C40 C41 -3.8(9) . . . . ?
C44 C39 C40 C45 175.7(7) . . . . ?
C45 C40 C41 C42 -176.9(7) . . . . ?
C49 P3 O27 C25 115.7(4) . . . . ?
C49 P3 C59 C60 148.8(6) . . . . ?
C49 P3 C59 C64 -39.1(6) . . . . ?
C49 C50 C51 C52 0.3(14) . . . . ?
C49 C50 C55 F56 -27.7(13) . . . . ?
C49 C50 C55 F57 -147.4(8) . . . . ?
C49 C50 C55 F58 93.3(9) . . . . ?
C50 C49 C54 C53 0.0(9) . . . . ?
C50 C51 C52 C53 -1.4(14) . . . . ?
C51 C50 C55 F56 156.2(9) . . . . ?
C51 C50 C55 F57 36.5(11) . . . . ?
C51 C50 C55 F58 -82.8(11) . . . . ?
C51 C52 C53 C54 1.7(11) . . . . ?
C52 C53 C54 C49 -1.0(10) . . . . ?
C54 C49 C50 C51 0.4(10) . . . . ?
C54 C49 C50 C55 -175.6(7) . . . . ?
C55 C50 C51 C52 176.7(9) . . . . ?
C59 P3 O27 C25 -134.4(4) . . . . ?
C59 P3 C49 C50 -52.0(6) . . . . ?
C59 P3 C49 C54 131.7(4) . . . . ?
C59 C60 C61 C62 1.7(14) . . . . ?
C59 C60 C65 F66 46.3(10) . . . . ?
C59 C60 C65 F67 -74.8(8) . . . . ?
C59 C60 C65 F68 165.9(7) . . . . ?
C60 C59 C64 C63 -0.6(12) . . . . ?
C60 C61 C62 C63 -2.8(18) . . . . ?
C61 C60 C65 F66 -134.7(7) . . . . ?
C61 C60 C65 F67 104.2(8) . . . . ?
C61 C60 C65 F68 -15.1(10) . . . . ?
C61 C62 C63 C64 2.1(19) . . . . ?
C62 C63 C64 C59 -0.4(16) . . . . ?
C64 C59 C60 C61 0.0(11) . . . . ?
C64 C59 C60 C65 179.0(7) . . . . ?
C65 C60 C61 C62 -177.4(9) . . . . ?
C201 C202 C203 C204 -0.8(11) . . . . ?
C201 C202 C203 C207 177.8(5) . . . . ?
C202 C201 C206 C205 -1.1(10) . . . . ?
C202 C201 B200 C209 -89.1(6) . . . . ?
C202 C201 B200 C217 33.5(8) . . . . ?
C202 C201 B200 C225 148.3(5) . . . . ?
C202 C203 C204 C205 -1.6(11) . . . . ?
C202 C203 C207 F1 -35.9(9) . . . . ?
C202 C203 C207 F2 -152.9(8) . . . . ?
C202 C203 C207 F3 83.9(9) . . . . ?
C202 C203 C207 F1A 161.8(12) . . . . ?
C202 C203 C207 F2A 42.9(13) . . . . ?
C202 C203 C207 F3A -78.4(14) . . . . ?
C203 C204 C205 C206 2.5(12) . . . . ?
C203 C204 C205 C208 -177.1(6) . . . . ?
C204 C203 C207 F1 142.7(8) . . . . ?
C204 C203 C207 F2 25.7(10) . . . . ?
C204 C203 C207 F3 -97.5(9) . . . . ?
C204 C203 C207 F1A -19.5(13) . . . . ?
C204 C203 C207 F2A -138.4(13) . . . . ?
C204 C203 C207 F3A 100.2(14) . . . . ?
C204 C205 C206 C201 -1.2(12) . . . . ?
C204 C205 C208 F4 -17.5(12) . . . . ?
C204 C205 C208 F5 100.9(10) . . . . ?
C204 C205 C208 F6 -144.6(10) . . . . ?
C204 C205 C208 F4A 132.3(15) . . . . ?
C204 C205 C208 F5A -106.3(15) . . . . ?
C204 C205 C208 F6A 8.6(15) . . . . ?
C206 C201 C202 C203 2.0(9) . . . . ?
C206 C201 B200 C209 86.6(6) . . . . ?
C206 C201 B200 C217 -150.8(5) . . . . ?
C206 C201 B200 C225 -36.0(8) . . . . ?
C206 C205 C208 F4 162.8(9) . . . . ?
C206 C205 C208 F5 -78.8(9) . . . . ?
C206 C205 C208 F6 35.7(10) . . . . ?
C206 C205 C208 F4A -47.4(14) . . . . ?
C206 C205 C208 F5A 74.1(13) . . . . ?
C206 C205 C208 F6A -171.0(13) . . . . ?
C207 C203 C204 C205 179.8(6) . . . . ?
C208 C205 C206 C201 178.4(6) . . . . ?
C209 C210 C211 C212 2.0(8) . . . . ?
C209 C210 C211 C215 -176.8(4) . . . . ?
C210 C209 C214 C213 1.2(8) . . . . ?
C210 C209 B200 C201 91.4(5) . . . . ?
C210 C209 B200 C217 -31.7(6) . . . . ?
C210 C209 B200 C225 -147.7(5) . . . . ?
C210 C211 C212 C213 -0.5(8) . . . . ?
C210 C211 C215 F7 -57.7(7) . . . . ?
C210 C211 C215 F8 174.9(7) . . . . ?
C210 C211 C215 F9 60.6(6) . . . . ?
C210 C211 C215 F7A 87.1(7) . . . . ?
C210 C211 C215 F8A -34.8(7) . . . . ?
C210 C211 C215 F9A -148.7(6) . . . . ?
C211 C212 C213 C214 -0.6(8) . . . . ?
C211 C212 C213 C216 179.4(5) . . . . ?
C212 C211 C215 F7 123.5(7) . . . . ?
C212 C211 C215 F8 -3.9(8) . . . . ?
C212 C211 C215 F9 -118.2(6) . . . . ?
C212 C211 C215 F7A -91.7(7) . . . . ?
C212 C211 C215 F8A 146.4(6) . . . . ?
C212 C211 C215 F9A 32.4(7) . . . . ?
C212 C213 C214 C209 0.2(8) . . . . ?
C212 C213 C216 F10 -117.3(6) . . . . ?
C212 C213 C216 F11 4.2(9) . . . . ?
C212 C213 C216 F12 125.5(6) . . . . ?
C214 C209 C210 C211 -2.3(7) . . . . ?
C214 C209 B200 C201 -83.0(5) . . . . ?
C214 C209 B200 C217 153.9(4) . . . . ?
C214 C209 B200 C225 37.9(6) . . . . ?
C214 C213 C216 F10 62.8(8) . . . . ?
C214 C213 C216 F11 -175.8(6) . . . . ?
C214 C213 C216 F12 -54.5(8) . . . . ?
C215 C211 C212 C213 178.3(4) . . . . ?
C216 C213 C214 C209 -179.8(5) . . . . ?
C217 C218 C219 C220 -1.8(8) . . . . ?
C217 C218 C219 C223 174.9(5) . . . . ?
C218 C217 C222 C221 -0.7(7) . . . . ?
C218 C217 B200 C201 30.4(7) . . . . ?
C218 C217 B200 C209 149.0(4) . . . . ?
C218 C217 B200 C225 -89.1(5) . . . . ?
C218 C219 C220 C221 0.4(8) . . . . ?
C218 C219 C223 F13 21.6(8) . . . . ?
C218 C219 C223 F14 -93.6(8) . . . . ?
C218 C219 C223 F15 145.4(7) . . . . ?
C218 C219 C223 F13A 171.2(10) . . . . ?
C218 C219 C223 F14A 56.5(11) . . . . ?
C218 C219 C223 F15A -68.1(10) . . . . ?
C219 C220 C221 C222 0.8(8) . . . . ?
C219 C220 C221 C224 179.9(4) . . . . ?
C220 C219 C223 F13 -161.8(7) . . . . ?
C220 C219 C223 F14 83.0(9) . . . . ?
C220 C219 C223 F15 -38.0(9) . . . . ?
C220 C219 C223 F13A -12.2(11) . . . . ?
C220 C219 C223 F14A -126.9(11) . . . . ?
C220 C219 C223 F15A 108.6(11) . . . . ?
C220 C221 C222 C217 -0.6(7) . . . . ?
C220 C221 C224 F16 29.6(7) . . . . ?
C220 C221 C224 F17 -87.7(7) . . . . ?
C220 C221 C224 F18 151.2(7) . . . . ?
C220 C221 C224 F16A -128.3(7) . . . . ?
C220 C221 C224 F17A 112.6(7) . . . . ?
C220 C221 C224 F18A -6.7(8) . . . . ?
C222 C217 C218 C219 1.9(7) . . . . ?
C222 C217 B200 C201 -154.6(5) . . . . ?
C222 C217 B200 C209 -36.0(6) . . . . ?
C222 C217 B200 C225 86.0(5) . . . . ?
C222 C221 C224 F16 -151.2(6) . . . . ?
C222 C221 C224 F17 91.4(7) . . . . ?
C222 C221 C224 F18 -29.6(7) . . . . ?
C222 C221 C224 F16A 50.8(7) . . . . ?
C222 C221 C224 F17A -68.2(7) . . . . ?
C222 C221 C224 F18A 172.4(6) . . . . ?
C223 C219 C220 C221 -176.2(5) . . . . ?
C224 C221 C222 C217 -179.8(4) . . . . ?
C225 C226 C227 C228 -0.3(9) . . . . ?
C225 C226 C227 C231 177.2(5) . . . . ?
C226 C225 C230 C229 1.5(9) . . . . ?
C226 C225 B200 C201 -34.8(7) . . . . ?
C226 C225 B200 C209 -152.6(5) . . . . ?
C226 C225 B200 C217 86.2(6) . . . . ?
C226 C227 C228 C229 0.6(10) . . . . ?
C226 C227 C231 F19 35.6(8) . . . . ?
C226 C227 C231 F20 160.5(7) . . . . ?
C226 C227 C231 F21 -80.3(8) . . . . ?
C226 C227 C231 F19A -155.7(11) . . . . ?
C226 C227 C231 F20A -32.6(12) . . . . ?
C226 C227 C231 F21A 88.1(12) . . . . ?
C227 C228 C229 C230 0.1(11) . . . . ?
C227 C228 C229 C232 -179.6(6) . . . . ?
C228 C227 C231 F19 -146.9(8) . . . . ?
C228 C227 C231 F20 -22.0(9) . . . . ?
C228 C227 C231 F21 97.2(8) . . . . ?
C228 C227 C231 F19A 21.8(12) . . . . ?
C228 C227 C231 F20A 144.9(12) . . . . ?
C228 C227 C231 F21A -94.4(12) . . . . ?
C228 C229 C230 C225 -1.2(11) . . . . ?
C228 C229 C232 F22 -31.7(10) . . . . ?
C228 C229 C232 F23 81.5(10) . . . . ?
C228 C229 C232 F24 -152.7(10) . . . . ?
C228 C229 C232 F22A 134.8(10) . . . . ?
C228 C229 C232 F23A -111.2(10) . . . . ?
C228 C229 C232 F24A 10.8(11) . . . . ?
C230 C225 C226 C227 -0.7(8) . . . . ?
C230 C225 B200 C201 149.6(6) . . . . ?
C230 C225 B200 C209 31.8(7) . . . . ?
C230 C225 B200 C217 -89.4(6) . . . . ?
C230 C229 C232 F22 148.6(9) . . . . ?
C230 C229 C232 F23 -98.2(9) . . . . ?
C230 C229 C232 F24 27.6(10) . . . . ?
C230 C229 C232 F22A -44.9(10) . . . . ?
C230 C229 C232 F23A 69.1(10) . . . . ?
C230 C229 C232 F24A -168.9(10) . . . . ?
C231 C227 C228 C229 -176.9(6) . . . . ?
C232 C229 C230 C225 178.5(6) . . . . ?
B200 C201 C202 C203 177.9(6) . . . . ?
B200 C201 C206 C205 -177.1(6) . . . . ?
B200 C209 C210 C211 -177.0(4) . . . . ?
B200 C209 C214 C213 176.0(5) . . . . ?
B200 C217 C218 C219 177.2(5) . . . . ?
B200 C217 C222 C221 -175.9(4) . . . . ?
B200 C225 C226 C227 -176.6(5) . . . . ?
B200 C225 C230 C229 177.3(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 61.0 0.0 ?
2 0.000 0.500 0.000 44.2 0.0 ?
3 0.500 0.000 0.500 201.7 39.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.359
_oxdiff_exptl_absorpt_empirical_full_min 0.488
####################################################################### 
# 
# 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_0491abc19s_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2217141'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

#====================================================================
# [Ir(PONOP-F)(TBE)][BArF4].0.5C5H12
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0491abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note   
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT971_0491abc19s          
; 
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From Ir1             2.66 eA-3  
PROBLEM: Check Calcd Resid. Dens.  1.15Ang From Ir1             2.53 eA-3 
RESPONSE: 
These peaks are attributed to Fourier truncation errors
;

_vrf_PLAT972_0491abc19s          
; 
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Ir1            -3.35 eA-3  
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From Ir1            -3.06 eA-3 
RESPONSE: 
These peaks are attributed to Fourier truncation errors
;

_vrf_PLAT301_0491abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        37% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT605_0491abc19s          
; 
PROBLEM: Largest Solvent Accessible VOID in the Structure        195 A**3
RESPONSE: 
Problematic solvent disorder was treated using a solvent mask see
_smtbx_masks_void for details.
;
#====================================================================

_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         
'C39 H31 F12 Ir N O2 P2, C32 H12 B F24, 0.5[C5H12]'
_chemical_formula_sum            'C73.50 H49 B F36 Ir N O2 P2'
_chemical_formula_weight         1927.08
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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                   13.06139(17)
_cell_length_b                   16.8397(2)
_cell_length_c                   20.1252(3)
_cell_angle_alpha                70.0356(13)
_cell_angle_beta                 85.5560(11)
_cell_angle_gamma                67.5931(13)
_cell_volume                     3839.33(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36175
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4550
_cell_measurement_theta_min      2.9800
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    4.977
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1898
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 5 2 0.2064
0 10 5 0.0344
-8 -5 -2 0.2004
0 -10 -5 0.0374
8 5 1 0.2030
1 0 12 0.0574
-8 -5 0 0.2063
0 0 -12 0.0447

_exptl_crystal_recrystallization_method 
'Crystals grown from Mesitylene/pentane/tert-butylethylene at 293 K'
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.075
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
8.4445 4.7917 2.0571 0.0330 -0.0316 0.9990
-0.0127 10.0906 4.9110 -0.8389 0.5332 0.1092
-8.4098 -5.2379 -2.2754 0.0058 0.0069 -1.0000
-0.1299 -10.1591 -4.9397 0.8373 -0.5320 -0.1260
8.4115 5.1830 0.6028 0.0748 0.1007 0.9921
0.5332 -0.0301 12.1628 -0.5328 -0.8384 0.1146
-8.3755 -5.1768 -0.0604 -0.0984 -0.1379 -0.9856
0.0873 0.4112 -12.0761 0.5364 0.8429 -0.0413

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.075
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         6.379
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#---------------------------------------------------------------------------
  1  ω   -117.00 -18.00   1.00    1.00    -  -42.07 -37.00 -30.00   99
  2  ω   -117.00 -18.00   1.00    1.00    -  -42.07 -37.00-120.00   99
  3  ω   -117.00 -18.00   1.00    1.00    -  -42.07 -37.00 150.00   99
  4  ω     23.00  98.00   1.00    1.00    -   42.07-125.00   0.00   75
  5  ω      1.00  83.00   1.00    1.00    -   42.07 -99.00 120.00   82
  6  ω     81.00 178.00   1.00    4.00    -  107.00  45.00-150.00   97
  7  ω     78.00 178.00   1.00    4.00    -  107.00  61.00 150.00  100
  8  ω     94.00 178.00   1.00    4.00    -  107.00 125.00  60.00   84
  9  ω     34.00 118.00   1.00    4.00    -  107.00-125.00 -60.00   84
 10  ω     94.00 178.00   1.00    4.00    -  107.00 125.00 150.00   84
 11  ω     35.00 136.00   1.00    4.00    -  107.00 -61.00 120.00  101
 12  ω     24.00 110.00   1.00    4.00    -  107.00 -94.00  60.00   86
 13  ω     34.00 133.00   1.00    4.00    -  107.00 -45.00-120.00   99
 14  ω     34.00 118.00   1.00    4.00    -  107.00-125.00 -30.00   84
 15  ω     81.00 178.00   1.00    4.00    -  107.00  45.00-120.00   97
 16  ω     24.00 110.00   1.00    4.00    -  107.00 -94.00 120.00   86
 17  ω     24.00 110.00   1.00    4.00    -  107.00 -94.00 150.00   86
 18  ω     34.00 118.00   1.00    4.00    -  107.00-125.00   0.00   84
 19  ω     81.00 178.00   1.00    4.00    -  107.00  45.00  90.00   97
 20  ω     24.00 110.00   1.00    4.00    -  107.00 -94.00-150.00   86
 21  ω     94.00 178.00   1.00    4.00    -  107.00 125.00-150.00   84
 22  ω     78.00 178.00   1.00    4.00    -  107.00  61.00 120.00  100
 23  ω     34.00 118.00   1.00    4.00    -  107.00-125.00-180.00   84
 24  ω     34.00 133.00   1.00    4.00    -  107.00 -45.00 120.00   99
 25  ω     31.00 113.00   1.00    4.00    -  107.00-111.00  27.45   82
 26  ω   -118.00  -9.00   1.00    1.00    -  -42.07 -77.00 -60.00  109
 27  ω   -114.00 -14.00   1.00    1.00    -  -42.07 -57.00  90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0495512000
_diffrn_orient_matrix_UB_12      -0.0606276000
_diffrn_orient_matrix_UB_13      -0.0461270000
_diffrn_orient_matrix_UB_21      -0.0358829000
_diffrn_orient_matrix_UB_22      0.0854746000
_diffrn_orient_matrix_UB_23      -0.0671510000
_diffrn_orient_matrix_UB_31      0.1122220000
_diffrn_orient_matrix_UB_32      0.0087619000
_diffrn_orient_matrix_UB_33      0.0045280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                13639
_reflns_number_total             14565
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.576
_refine_diff_density_min         -3.054
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1224
_refine_ls_number_reflns         14565
_refine_ls_number_restraints     1269
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1288P)²+4.1358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1739
_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
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F16A \\sim C224-F17A \\sim
C224-F18A
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F18A-F16A
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F16A \\sim C221-F17A \\sim
C221-F18A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F36 \\sim F37 \\sim F38 \\sim F46 \\sim F47 \\sim F48 \\sim F56 \\sim F57 \\sim
F58 \\sim F66 \\sim F67 \\sim F68 \\sim F10 \\sim F11 \\sim F12 \\sim F1 \\sim
F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9 \\sim F13
\\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F20 \\sim F21
\\sim F22 \\sim F23 \\sim F24 \\sim F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A
\\sim F6A \\sim F7A \\sim F8A \\sim F9A \\sim F13A \\sim F14A \\sim F15A \\sim
F16A \\sim F17A \\sim F18A \\sim F19A \\sim F20A \\sim F21A \\sim F22A \\sim
F23A \\sim F24A \\sim C207 \\sim C231 \\sim C232 \\sim C224 \\sim C223 \\sim
C215 \\sim C208 \\sim C4 \\sim C5 \\sim C7 \\sim C6 \\sim C9 \\sim C8: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F36) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F38) \\sim Ueq, Uanis(F46)
\\sim Ueq, Uanis(F47) \\sim Ueq, Uanis(F48) \\sim Ueq, Uanis(F56) \\sim Ueq,
Uanis(F57) \\sim Ueq, Uanis(F58) \\sim Ueq, Uanis(F66) \\sim Ueq, Uanis(F67)
\\sim Ueq, Uanis(F68) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F13) \\sim Ueq,
Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq,
Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7A)
\\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9A) \\sim Ueq, Uanis(F13A) \\sim Ueq,
Uanis(F14A) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16A) \\sim Ueq,
Uanis(F17A) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F19A) \\sim Ueq,
Uanis(F20A) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F22A) \\sim Ueq,
Uanis(F23A) \\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(C207) \\sim Ueq,
Uanis(C231) \\sim Ueq, Uanis(C232) \\sim Ueq, Uanis(C224) \\sim Ueq,
Uanis(C223) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.006 and sigma for
terminal atoms of 0.012
4. Others
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(1)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(1)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(2)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(5)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(5)
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F16(0.5) F17(0.5) F18(0.5) F7A(0.5)
 F8A(0.5) F9A(0.5) F16A(0.5) F17A(0.5) F18A(0.5)
5.a Ternary CH refined with riding coordinates:
 C5(H5)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33),
 C41(H41), C42(H42), C43(H43), C44(H44), C51(H51), C52(H52), C53(H53), C54(H54),
  C61(H61), C62(H62), C63(H63), C64(H64), C202(H202), C204(H204), C206(H206),
 C210(H210), C212(H212), C214(H214), C218(H218), C220(H220), C222(H222),
 C226(H226), C228(H228), C230(H230)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.05099(2) 0.75968(2) 0.20230(2) 0.02928(10) Uani 1 1 d . . . . .
P2 P 0.12651(10) 0.73195(9) 0.23138(7) 0.0345(3) Uani 1 1 d . . . . .
P3 P -0.23572(9) 0.84208(9) 0.17784(6) 0.0318(3) Uani 1 1 d . . . . .
F36 F 0.2352(3) 0.8785(4) 0.2777(3) 0.0715(12) Uani 1 1 d . U . . .
F37 F 0.3440(3) 0.7609(4) 0.2514(3) 0.0742(13) Uani 1 1 d . U . . .
F38 F 0.3833(4) 0.7851(5) 0.3422(4) 0.100(2) Uani 1 1 d . U . . .
F46 F 0.1391(4) 0.7938(3) 0.0711(2) 0.0655(10) Uani 1 1 d . U . . .
F47 F 0.2863(6) 0.7495(4) 0.0164(3) 0.112(2) Uani 1 1 d . U . . .
F48 F 0.2801(5) 0.8255(4) 0.0844(4) 0.100(2) Uani 1 1 d . U . . .
F56 F -0.4586(3) 0.9959(3) 0.1315(3) 0.0707(12) Uani 1 1 d . U . . .
F57 F -0.5816(4) 1.0428(5) 0.1991(4) 0.111(2) Uani 1 1 d . U . . .
F58 F -0.5693(4) 0.9263(5) 0.1739(4) 0.110(2) Uani 1 1 d . U . . .
F66 F -0.1566(3) 0.8981(3) 0.0278(2) 0.0587(9) Uani 1 1 d . U . . .
F67 F -0.3156(4) 1.0089(3) -0.0005(2) 0.0714(12) Uani 1 1 d . U . . .
F68 F -0.2502(5) 0.9277(4) -0.0671(2) 0.0830(15) Uani 1 1 d . U . . .
O26 O 0.1354(3) 0.8325(3) 0.1925(2) 0.0404(8) Uani 1 1 d . . . . .
O27 O -0.2422(3) 0.9483(3) 0.1430(2) 0.0396(8) Uani 1 1 d . . . . .
N20 N -0.0526(3) 0.8902(3) 0.1661(2) 0.0324(8) Uani 1 1 d . . . . .
C4 C -0.0320(8) 0.6179(5) 0.2626(4) 0.0646(17) Uani 1 1 d . U . . .
H4A H 0.045003 0.572974 0.276312 0.078 Uiso 1 1 calc R U . . .
H4B H -0.083566 0.609643 0.300775 0.078 Uiso 1 1 calc R U . . .
C5 C -0.0697(9) 0.6359(6) 0.1988(5) 0.078(2) Uani 1 1 d . U . . .
H5 H -0.150109 0.645464 0.199506 0.094 Uiso 1 1 calc R U . . .
C6 C -0.0159(7) 0.5943(6) 0.1405(5) 0.0674(17) Uani 1 1 d . U . . .
C7 C 0.1040(10) 0.5524(10) 0.1469(8) 0.108(3) Uani 1 1 d . U . . .
H7A H 0.134875 0.598247 0.120927 0.162 Uiso 1 1 calc R U . . .
H7B H 0.128747 0.502912 0.127003 0.162 Uiso 1 1 calc R U . . .
H7C H 0.129675 0.527656 0.196929 0.162 Uiso 1 1 calc R U . . .
C8 C -0.0566(12) 0.5149(9) 0.1535(8) 0.113(4) Uani 1 1 d . U . . .
H8A H -0.011804 0.461992 0.193080 0.169 Uiso 1 1 calc R U . . .
H8B H -0.048905 0.498259 0.110748 0.169 Uiso 1 1 calc R U . . .
H8C H -0.134638 0.534528 0.164950 0.169 Uiso 1 1 calc R U . . .
C9 C -0.0669(13) 0.6607(9) 0.0711(7) 0.118(4) Uani 1 1 d . U . . .
H9A H -0.147665 0.678653 0.071280 0.176 Uiso 1 1 calc R U . . .
H9B H -0.038637 0.633108 0.034352 0.176 Uiso 1 1 calc R U . . .
H9C H -0.048555 0.714733 0.061260 0.176 Uiso 1 1 calc R U . . .
C21 C 0.0412(4) 0.9062(4) 0.1664(3) 0.0342(10) Uani 1 1 d . . . . .
C22 C 0.0449(5) 0.9917(5) 0.1419(3) 0.0504(14) Uani 1 1 d . . . . .
H22 H 0.112622 1.000259 0.142501 0.060 Uiso 1 1 calc R U . . .
C23 C -0.0535(6) 1.0643(5) 0.1164(4) 0.0571(16) Uani 1 1 d . . . . .
H23 H -0.053743 1.124424 0.098059 0.069 Uiso 1 1 calc R U . . .
C24 C -0.1519(5) 1.0517(4) 0.1169(4) 0.0512(14) Uani 1 1 d . . . . .
H24 H -0.220119 1.102145 0.100348 0.061 Uiso 1 1 calc R U . . .
C25 C -0.1481(4) 0.9645(4) 0.1419(3) 0.0371(10) Uani 1 1 d . . . . .
C28 C 0.1601(5) 0.7084(4) 0.3238(3) 0.0469(13) Uani 1 1 d . . . . .
C30 C 0.2538(8) 0.7092(6) 0.4229(5) 0.078(3) Uani 1 1 d . . . . .
H30 H 0.305918 0.724838 0.440821 0.094 Uiso 1 1 calc R U . . .
C31 C 0.1977(9) 0.6615(7) 0.4693(5) 0.092(4) Uani 1 1 d . . . . .
H31 H 0.211000 0.645201 0.518864 0.110 Uiso 1 1 calc R U . . .
C32 C 0.1236(9) 0.6372(6) 0.4455(4) 0.081(3) Uani 1 1 d . . . . .
H32 H 0.085347 0.604016 0.478073 0.097 Uiso 1 1 calc R U . . .
C33 C 0.1037(7) 0.6615(5) 0.3722(4) 0.0593(17) Uani 1 1 d . . . . .
H33 H 0.050811 0.645494 0.355530 0.071 Uiso 1 1 calc R U . . .
C34 C 0.2359(6) 0.7349(5) 0.3507(4) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.2993(6) 0.7901(7) 0.3049(5) 0.070(2) Uani 1 1 d . . . . .
C39 C 0.2521(4) 0.6552(4) 0.2053(3) 0.0412(12) Uani 1 1 d . . . . .
C40 C 0.2978(5) 0.6727(5) 0.1389(3) 0.0467(13) Uani 1 1 d . . . . .
C41 C 0.3933(6) 0.6052(6) 0.1277(5) 0.066(2) Uani 1 1 d . . . . .
H41 H 0.426625 0.617318 0.083567 0.079 Uiso 1 1 calc R U . . .
C42 C 0.4400(6) 0.5214(7) 0.1798(5) 0.079(3) Uani 1 1 d . . . . .
H42 H 0.506205 0.476790 0.171891 0.094 Uiso 1 1 calc R U . . .
C43 C 0.3908(8) 0.5017(7) 0.2436(5) 0.085(3) Uani 1 1 d . . . . .
H43 H 0.419408 0.442433 0.278171 0.102 Uiso 1 1 calc R U . . .
C44 C 0.2985(6) 0.5704(5) 0.2562(4) 0.0624(19) Uani 1 1 d . . . . .
H44 H 0.267091 0.558392 0.300988 0.075 Uiso 1 1 calc R U . . .
C45 C 0.2488(8) 0.7611(6) 0.0775(4) 0.070(2) Uani 1 1 d . . . . .
C49 C -0.3207(4) 0.8480(4) 0.2534(3) 0.0400(12) Uani 1 1 d . . . . .
C50 C -0.4324(5) 0.9058(6) 0.2539(4) 0.0611(17) Uani 1 1 d . . . . .
C51 C -0.4802(7) 0.9035(8) 0.3185(6) 0.082(3) Uani 1 1 d . . . . .
H51 H -0.555408 0.942298 0.318355 0.099 Uiso 1 1 calc R U . . .
C52 C -0.4230(7) 0.8475(7) 0.3821(5) 0.073(2) Uani 1 1 d . . . . .
H52 H -0.457672 0.848618 0.425184 0.087 Uiso 1 1 calc R U . . .
C53 C -0.3139(7) 0.7891(6) 0.3828(4) 0.0643(19) Uani 1 1 d . . . . .
H53 H -0.273404 0.748486 0.426389 0.077 Uiso 1 1 calc R U . . .
C54 C -0.2649(5) 0.7909(4) 0.3192(3) 0.0459(12) Uani 1 1 d . . . . .
H54 H -0.189690 0.751385 0.320167 0.055 Uiso 1 1 calc R U . . .
C55 C -0.5082(6) 0.9664(7) 0.1908(6) 0.078(2) Uani 1 1 d . . . . .
C59 C -0.3162(5) 0.8293(4) 0.1150(3) 0.0434(12) Uani 1 1 d . . . . .
C60 C -0.3166(5) 0.8607(5) 0.0411(3) 0.0485(13) Uani 1 1 d . . . . .
C61 C -0.3736(7) 0.8333(7) 0.0025(4) 0.069(2) Uani 1 1 d . . . . .
H61 H -0.372832 0.852909 -0.047698 0.082 Uiso 1 1 calc R U . . .
C62 C -0.4297(9) 0.7795(8) 0.0358(5) 0.087(3) Uani 1 1 d . . . . .
H62 H -0.470480 0.763947 0.008546 0.104 Uiso 1 1 calc R U . . .
C63 C -0.4288(8) 0.7466(8) 0.1087(5) 0.081(3) Uani 1 1 d . . . . .
H63 H -0.466486 0.707129 0.131667 0.098 Uiso 1 1 calc R U . . .
C64 C -0.3722(6) 0.7721(5) 0.1478(4) 0.0563(16) Uani 1 1 d . . . . .
H64 H -0.371683 0.750055 0.198005 0.068 Uiso 1 1 calc R U . . .
C65 C -0.2601(6) 0.9237(6) 0.0009(3) 0.0589(17) Uani 1 1 d . . . . .
F10 F 0.9837(4) -0.0812(4) 0.3158(3) 0.0720(12) Uani 1 1 d . U . . .
F11 F 0.9048(5) -0.1553(3) 0.3960(3) 0.0775(13) Uani 1 1 d . U . . .
F12 F 0.8129(4) -0.0523(3) 0.3012(2) 0.0634(10) Uani 1 1 d . U . . .
C201 C 0.9147(4) 0.2671(4) 0.3032(3) 0.0394(11) Uani 1 1 d . . . . .
C202 C 0.9674(5) 0.2902(4) 0.3474(3) 0.0472(13) Uani 1 1 d . . . . .
H202 H 0.928873 0.307327 0.385413 0.057 Uiso 1 1 calc R U . . .
C203 C 1.0742(5) 0.2890(5) 0.3374(4) 0.0625(19) Uani 1 1 d D . . . .
C204 C 1.1345(5) 0.2638(6) 0.2837(5) 0.0658(19) Uani 1 1 d . . . . .
H204 H 1.206871 0.264568 0.276405 0.079 Uiso 1 1 calc R U . . .
C205 C 1.0849(5) 0.2370(5) 0.2402(4) 0.0623(18) Uani 1 1 d D . . . .
C206 C 0.9784(5) 0.2396(5) 0.2495(4) 0.0521(14) Uani 1 1 d . . . . .
H206 H 0.946539 0.222244 0.218656 0.063 Uiso 1 1 calc R U . . .
C207 C 1.1237(5) 0.3177(5) 0.3850(4) 0.088(2) Uani 1 1 d D U . . .
C208 C 1.1459(6) 0.2039(5) 0.1818(5) 0.092(3) Uani 1 1 d D U . . .
C209 C 0.8099(4) 0.1609(4) 0.3663(3) 0.0354(10) Uani 1 1 d . . . . .
C210 C 0.8093(4) 0.1367(4) 0.4400(3) 0.0363(10) Uani 1 1 d . . . . .
H210 H 0.793549 0.182978 0.460496 0.044 Uiso 1 1 calc R U . . .
C211 C 0.8313(4) 0.0466(4) 0.4849(3) 0.0418(11) Uani 1 1 d D . . . .
C212 C 0.8580(4) -0.0231(4) 0.4570(3) 0.0418(11) Uani 1 1 d . . . . .
H212 H 0.873543 -0.084377 0.486799 0.050 Uiso 1 1 calc R U . . .
C213 C 0.8613(5) -0.0003(4) 0.3837(3) 0.0413(11) Uani 1 1 d . . . . .
C214 C 0.8378(5) 0.0888(4) 0.3400(3) 0.0403(11) Uani 1 1 d . . . . .
H214 H 0.840703 0.101622 0.290268 0.048 Uiso 1 1 calc R U . . .
C215 C 0.8230(4) 0.0280(3) 0.5632(3) 0.0514(14) Uani 1 1 d D U . . .
C216 C 0.8907(6) -0.0727(4) 0.3503(4) 0.0525(14) Uani 1 1 d . . . . .
C217 C 0.7064(4) 0.3420(4) 0.3469(2) 0.0337(10) Uani 1 1 d . . . . .
C218 C 0.7175(5) 0.4253(4) 0.3329(3) 0.0391(11) Uani 1 1 d . . . . .
H218 H 0.776614 0.435999 0.305637 0.047 Uiso 1 1 calc R U . . .
C219 C 0.6454(5) 0.4926(4) 0.3572(3) 0.0458(12) Uani 1 1 d D . . . .
C220 C 0.5556(5) 0.4811(4) 0.3957(3) 0.0453(12) Uani 1 1 d . . . . .
H220 H 0.505493 0.527446 0.412338 0.054 Uiso 1 1 calc R U . . .
C221 C 0.5424(4) 0.3997(4) 0.4088(3) 0.0395(11) Uani 1 1 d D . . . .
C222 C 0.6161(4) 0.3314(4) 0.3853(3) 0.0341(10) Uani 1 1 d . . . . .
H222 H 0.604795 0.276021 0.395741 0.041 Uiso 1 1 calc R U . . .
C223 C 0.6690(4) 0.5777(4) 0.3449(3) 0.0651(17) Uani 1 1 d D U . . .
C224 C 0.4470(4) 0.3842(3) 0.4501(3) 0.0485(13) Uani 1 1 d D U . . .
C225 C 0.7265(4) 0.2918(4) 0.2370(3) 0.0356(10) Uani 1 1 d . . . . .
C226 C 0.7416(4) 0.3560(4) 0.1763(3) 0.0414(11) Uani 1 1 d . . . . .
H226 H 0.793073 0.382561 0.178560 0.050 Uiso 1 1 calc R U . . .
C227 C 0.6832(4) 0.3826(5) 0.1121(3) 0.0473(13) Uani 1 1 d D . . . .
C228 C 0.6084(6) 0.3453(6) 0.1067(3) 0.0567(16) Uani 1 1 d . . . . .
H228 H 0.569221 0.362916 0.062900 0.068 Uiso 1 1 calc R U . . .
C229 C 0.5920(6) 0.2828(5) 0.1654(3) 0.0639(19) Uani 1 1 d D . . . .
C230 C 0.6496(5) 0.2562(5) 0.2308(3) 0.0498(14) Uani 1 1 d . . . . .
H230 H 0.635263 0.213071 0.271238 0.060 Uiso 1 1 calc R U . . .
C231 C 0.6988(5) 0.4552(5) 0.0492(4) 0.0714(18) Uani 1 1 d D U . . .
C232 C 0.5130(7) 0.2406(5) 0.1619(3) 0.098(3) Uani 1 1 d D U . . .
B200 B 0.7903(5) 0.2642(4) 0.3142(3) 0.0352(11) Uani 1 1 d . . . . .
F1 F 1.0479(7) 0.3867(7) 0.4034(6) 0.112(3) Uani 0.703(13) 1 d D U P A 1
F2 F 1.1999(8) 0.3509(8) 0.3551(5) 0.109(3) Uani 0.703(13) 1 d D U P A 1
F3 F 1.1688(10) 0.2517(6) 0.4451(4) 0.116(3) Uani 0.703(13) 1 d D U P A 1
F4 F 1.2329(7) 0.2252(8) 0.1630(6) 0.090(3) Uani 0.64(2) 1 d D U P B 1
F5 F 1.1846(10) 0.1101(5) 0.2049(7) 0.102(3) Uani 0.64(2) 1 d D U P B 1
F6 F 1.0816(6) 0.2283(11) 0.1247(4) 0.102(3) Uani 0.64(2) 1 d D U P B 1
F7 F 0.8867(7) 0.0526(7) 0.5919(4) 0.069(3) Uani 0.5 1 d D U P C 1
F8 F 0.8367(10) -0.0582(5) 0.5994(4) 0.089(3) Uani 0.5 1 d D U P C 1
F9 F 0.7168(5) 0.0764(6) 0.5761(4) 0.055(2) Uani 0.5 1 d D U P C 1
F13 F 0.7352(10) 0.5920(6) 0.2914(5) 0.072(3) Uani 0.60(2) 1 d D U P D 1
F14 F 0.7273(9) 0.5689(6) 0.4013(5) 0.069(3) Uani 0.60(2) 1 d D U P D 1
F15 F 0.5805(6) 0.6523(4) 0.3334(6) 0.067(2) Uani 0.60(2) 1 d D U P D 1
F16 F 0.3607(6) 0.4615(5) 0.4413(5) 0.084(3) Uani 0.5 1 d D U P E 1
F17 F 0.4733(7) 0.3486(7) 0.5193(3) 0.070(2) Uani 0.5 1 d D U P E 1
F18 F 0.4120(7) 0.3295(7) 0.4340(5) 0.074(2) Uani 0.5 1 d D U P E 1
F19 F 0.8013(6) 0.4533(7) 0.0455(4) 0.096(3) Uani 0.685(11) 1 d D U P F 1
F20 F 0.6691(9) 0.4572(7) -0.0122(3) 0.094(3) Uani 0.685(11) 1 d D U P F 1
F21 F 0.6382(9) 0.5396(4) 0.0517(5) 0.110(3) Uani 0.685(11) 1 d D U P F 1
F22 F 0.4262(8) 0.2993(8) 0.1129(6) 0.106(4) Uani 0.534(12) 1 d D U P G 1
F23 F 0.5576(10) 0.1707(8) 0.1362(8) 0.121(4) Uani 0.534(12) 1 d D U P G 1
F24 F 0.4656(10) 0.2119(10) 0.2205(5) 0.100(3) Uani 0.534(12) 1 d D U P G 1
F1A F 1.2344(7) 0.2885(16) 0.3832(11) 0.110(5) Uani 0.297(13) 1 d D U P A 2
F2A F 1.1045(18) 0.2847(15) 0.4530(4) 0.099(5) Uani 0.297(13) 1 d D U P A 2
F3A F 1.0881(19) 0.4074(7) 0.3688(10) 0.116(5) Uani 0.297(13) 1 d D U P A 2
F4A F 1.1409(18) 0.1289(13) 0.1800(12) 0.108(5) Uani 0.36(2) 1 d D U P B 2
F5A F 1.1046(16) 0.2696(13) 0.1182(4) 0.120(6) Uani 0.36(2) 1 d D U P B 2
F6A F 1.2529(7) 0.1925(16) 0.1854(10) 0.091(5) Uani 0.36(2) 1 d D U P B 2
F7A F 0.7249(6) 0.0371(7) 0.5862(4) 0.071(3) Uani 0.5 1 d D U P C 2
F8A F 0.8566(7) 0.0837(6) 0.5835(4) 0.055(2) Uani 0.5 1 d D U P C 2
F9A F 0.8953(7) -0.0563(5) 0.5997(4) 0.071(3) Uani 0.5 1 d D U P C 2
F13A F 0.5815(9) 0.6406(7) 0.3631(11) 0.083(4) Uani 0.40(2) 1 d D U P D 2
F14A F 0.6768(19) 0.6182(10) 0.2762(4) 0.102(5) Uani 0.40(2) 1 d D U P D 2
F15A F 0.7562(9) 0.5651(7) 0.3801(9) 0.075(4) Uani 0.40(2) 1 d D U P D 2
F16A F 0.4782(7) 0.3063(5) 0.5037(4) 0.081(3) Uani 0.5 1 d D U P E 2
F17A F 0.3735(6) 0.3806(7) 0.4101(4) 0.075(3) Uani 0.5 1 d D U P E 2
F18A F 0.3906(7) 0.4488(6) 0.4766(5) 0.077(3) Uani 0.5 1 d D U P E 2
F19A F 0.6125(12) 0.4977(12) 0.0022(7) 0.104(5) Uani 0.315(11) 1 d D U P F 2
F20A F 0.7185(19) 0.5179(10) 0.0638(7) 0.099(5) Uani 0.315(11) 1 d D U P F 2
F21A F 0.7838(14) 0.4190(10) 0.0131(8) 0.113(6) Uani 0.315(11) 1 d D U P F 2
F22A F 0.5563(10) 0.1484(6) 0.1959(9) 0.118(4) Uani 0.466(12) 1 d D U P G 2
F23A F 0.4225(8) 0.2692(11) 0.1990(8) 0.109(4) Uani 0.466(12) 1 d D U P G 2
F24A F 0.4756(13) 0.2551(11) 0.0989(5) 0.122(4) Uani 0.466(12) 1 d D U P G 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 P2 2.2657(11) . ?
Ir1 P3 2.2704(12) . ?
Ir1 N20 2.058(4) . ?
Ir1 C4 2.203(8) . ?
Ir1 C5 2.213(9) . ?
P2 O26 1.650(4) . ?
P2 C28 1.816(6) . ?
P2 C39 1.830(6) . ?
P3 O27 1.654(4) . ?
P3 C49 1.821(5) . ?
P3 C59 1.822(5) . ?
F36 C35 1.334(11) . ?
F37 C35 1.337(9) . ?
F38 C35 1.337(7) . ?
F46 C45 1.323(10) . ?
F47 C45 1.337(9) . ?
F48 C45 1.348(10) . ?
F56 C55 1.346(11) . ?
F57 C55 1.335(11) . ?
F58 C55 1.348(11) . ?
F66 C65 1.348(8) . ?
F67 C65 1.329(10) . ?
F68 C65 1.347(8) . ?
O26 C21 1.350(7) . ?
O27 C25 1.355(6) . ?
N20 C21 1.352(6) . ?
N20 C25 1.359(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.304(12) . ?
C5 H5 1.0000 . ?
C5 C6 1.556(13) . ?
C6 C7 1.447(14) . ?
C6 C8 1.554(13) . ?
C6 C9 1.469(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 C22 1.372(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(8) . ?
C28 C33 1.386(10) . ?
C28 C34 1.434(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(16) . ?
C30 C34 1.378(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.511(14) . ?
C39 C40 1.404(9) . ?
C39 C44 1.377(10) . ?
C40 C41 1.396(10) . ?
C40 C45 1.514(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.395(10) . ?
C44 H44 0.9500 . ?
C49 C50 1.413(9) . ?
C49 C54 1.398(9) . ?
C50 C51 1.392(12) . ?
C50 C55 1.475(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.368(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(9) . ?
C54 H54 0.9500 . ?
C59 C60 1.398(8) . ?
C59 C64 1.388(8) . ?
C60 C61 1.403(9) . ?
C60 C65 1.497(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.350(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(9) . ?
C64 H64 0.9500 . ?
F10 C216 1.334(8) . ?
F11 C216 1.332(8) . ?
F12 C216 1.337(8) . ?
C201 C202 1.395(8) . ?
C201 C206 1.407(9) . ?
C201 B200 1.640(7) . ?
C202 H202 0.9500 . ?
C202 C203 1.387(9) . ?
C203 C204 1.375(12) . ?
C203 C207 1.490(10) . ?
C204 H204 0.9500 . ?
C204 C205 1.405(11) . ?
C205 C206 1.375(9) . ?
C205 C208 1.512(13) . ?
C206 H206 0.9500 . ?
C207 F1 1.353(8) . ?
C207 F2 1.330(7) . ?
C207 F3 1.318(7) . ?
C207 F1A 1.341(8) . ?
C207 F2A 1.334(8) . ?
C207 F3A 1.326(8) . ?
C208 F4 1.310(7) . ?
C208 F5 1.376(8) . ?
C208 F6 1.327(8) . ?
C208 F4A 1.303(8) . ?
C208 F5A 1.356(8) . ?
C208 F6A 1.341(8) . ?
C209 C210 1.399(7) . ?
C209 C214 1.398(7) . ?
C209 B200 1.628(8) . ?
C210 H210 0.9500 . ?
C210 C211 1.405(8) . ?
C211 C212 1.387(8) . ?
C211 C215 1.501(8) . ?
C212 H212 0.9500 . ?
C212 C213 1.392(8) . ?
C213 C214 1.382(8) . ?
C213 C216 1.500(8) . ?
C214 H214 0.9500 . ?
C215 F7 1.304(7) . ?
C215 F8 1.330(7) . ?
C215 F9 1.372(6) . ?
C215 F7A 1.298(7) . ?
C215 F8A 1.357(6) . ?
C215 F9A 1.350(6) . ?
C217 C218 1.394(8) . ?
C217 C222 1.395(7) . ?
C217 B200 1.653(8) . ?
C218 H218 0.9500 . ?
C218 C219 1.381(8) . ?
C219 C220 1.395(9) . ?
C219 C223 1.514(9) . ?
C220 H220 0.9500 . ?
C220 C221 1.380(8) . ?
C221 C222 1.389(7) . ?
C221 C224 1.501(8) . ?
C222 H222 0.9500 . ?
C223 F13 1.343(6) . ?
C223 F14 1.349(7) . ?
C223 F15 1.305(6) . ?
C223 F13A 1.355(7) . ?
C223 F14A 1.333(7) . ?
C223 F15A 1.296(7) . ?
C224 F16 1.324(6) . ?
C224 F17 1.327(6) . ?
C224 F18 1.308(6) . ?
C224 F16A 1.320(6) . ?
C224 F17A 1.331(6) . ?
C224 F18A 1.317(6) . ?
C225 C226 1.386(8) . ?
C225 C230 1.383(8) . ?
C225 B200 1.655(7) . ?
C226 H226 0.9500 . ?
C226 C227 1.397(8) . ?
C227 C228 1.376(9) . ?
C227 C231 1.493(11) . ?
C228 H228 0.9500 . ?
C228 C229 1.352(10) . ?
C229 C230 1.412(8) . ?
C229 C232 1.477(11) . ?
C230 H230 0.9500 . ?
C231 F19 1.324(7) . ?
C231 F20 1.309(7) . ?
C231 F21 1.354(7) . ?
C231 F19A 1.329(8) . ?
C231 F20A 1.304(8) . ?
C231 F21A 1.339(8) . ?
C232 F22 1.375(8) . ?
C232 F23 1.357(8) . ?
C232 F24 1.316(8) . ?
C232 F22A 1.364(8) . ?
C232 F23A 1.364(8) . ?
C232 F24A 1.304(8) . ?

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 P3 156.46(5) . . ?
N20 Ir1 P2 79.28(12) . . ?
N20 Ir1 P3 79.53(11) . . ?
N20 Ir1 C4 167.3(2) . . ?
N20 Ir1 C5 158.3(3) . . ?
C4 Ir1 P2 92.2(2) . . ?
C4 Ir1 P3 106.8(2) . . ?
C4 Ir1 C5 34.4(3) . . ?
C5 Ir1 P2 111.8(3) . . ?
C5 Ir1 P3 91.6(3) . . ?
O26 P2 Ir1 102.73(13) . . ?
O26 P2 C28 102.3(3) . . ?
O26 P2 C39 102.4(2) . . ?
C28 P2 Ir1 116.6(2) . . ?
C28 P2 C39 102.8(2) . . ?
C39 P2 Ir1 126.57(17) . . ?
O27 P3 Ir1 102.99(13) . . ?
O27 P3 C49 101.4(2) . . ?
O27 P3 C59 104.9(2) . . ?
C49 P3 Ir1 116.61(19) . . ?
C49 P3 C59 105.7(2) . . ?
C59 P3 Ir1 122.4(2) . . ?
C21 O26 P2 118.6(3) . . ?
C25 O27 P3 118.9(3) . . ?
C21 N20 Ir1 121.5(4) . . ?
C21 N20 C25 116.7(4) . . ?
C25 N20 Ir1 121.8(3) . . ?
Ir1 C4 H4A 116.2 . . ?
Ir1 C4 H4B 116.2 . . ?
H4A C4 H4B 113.2 . . ?
C5 C4 Ir1 73.2(5) . . ?
C5 C4 H4A 116.2 . . ?
C5 C4 H4B 116.2 . . ?
Ir1 C5 H5 109.3 . . ?
C4 C5 Ir1 72.4(5) . . ?
C4 C5 H5 109.3 . . ?
C4 C5 C6 130.6(10) . . ?
C6 C5 Ir1 120.5(6) . . ?
C6 C5 H5 109.3 . . ?
C7 C6 C5 115.1(8) . . ?
C7 C6 C8 105.6(10) . . ?
C7 C6 C9 116.7(10) . . ?
C8 C6 C5 103.8(8) . . ?
C9 C6 C5 108.8(8) . . ?
C9 C6 C8 105.6(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O26 C21 N20 116.6(4) . . ?
O26 C21 C22 119.5(4) . . ?
N20 C21 C22 123.8(5) . . ?
C21 C22 H22 121.5 . . ?
C21 C22 C23 117.1(5) . . ?
C23 C22 H22 121.5 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(6) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.8(6) . . ?
C25 C24 H24 121.1 . . ?
O27 C25 N20 116.6(4) . . ?
O27 C25 C24 120.2(5) . . ?
N20 C25 C24 123.2(5) . . ?
C33 C28 P2 115.3(5) . . ?
C33 C28 C34 117.9(6) . . ?
C34 C28 P2 126.8(6) . . ?
C31 C30 H30 119.4 . . ?
C31 C30 C34 121.2(9) . . ?
C34 C30 H30 119.4 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(7) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(10) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 121.2(8) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C28 C34 C35 124.4(6) . . ?
C30 C34 C28 119.2(9) . . ?
C30 C34 C35 116.3(8) . . ?
F36 C35 F37 108.0(8) . . ?
F36 C35 F38 106.5(7) . . ?
F36 C35 C34 111.9(6) . . ?
F37 C35 C34 112.4(7) . . ?
F38 C35 F37 106.3(6) . . ?
F38 C35 C34 111.4(8) . . ?
C40 C39 P2 126.7(5) . . ?
C44 C39 P2 113.9(5) . . ?
C44 C39 C40 119.3(6) . . ?
C39 C40 C45 123.7(6) . . ?
C41 C40 C39 119.0(7) . . ?
C41 C40 C45 117.3(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(7) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(7) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 118.9(9) . . ?
C44 C43 H43 120.5 . . ?
C39 C44 C43 121.4(8) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
F46 C45 F47 107.6(8) . . ?
F46 C45 F48 108.1(7) . . ?
F46 C45 C40 113.4(5) . . ?
F47 C45 F48 106.4(6) . . ?
F47 C45 C40 110.6(7) . . ?
F48 C45 C40 110.5(8) . . ?
C50 C49 P3 128.3(5) . . ?
C54 C49 P3 114.6(4) . . ?
C54 C49 C50 117.0(6) . . ?
C49 C50 C55 125.7(7) . . ?
C51 C50 C49 119.2(8) . . ?
C51 C50 C55 115.0(7) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.6(8) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.2(7) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.0(8) . . ?
C54 C53 H53 120.5 . . ?
C49 C54 H54 118.5 . . ?
C53 C54 C49 123.1(7) . . ?
C53 C54 H54 118.5 . . ?
F56 C55 F58 105.7(9) . . ?
F56 C55 C50 115.1(6) . . ?
F57 C55 F56 104.3(8) . . ?
F57 C55 F58 105.4(7) . . ?
F57 C55 C50 113.1(9) . . ?
F58 C55 C50 112.3(8) . . ?
C60 C59 P3 127.9(4) . . ?
C64 C59 P3 112.6(4) . . ?
C64 C59 C60 119.0(5) . . ?
C59 C60 C61 118.8(6) . . ?
C59 C60 C65 122.9(5) . . ?
C61 C60 C65 118.3(6) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.8(7) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(7) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 120.5 . . ?
C62 C63 C64 118.9(7) . . ?
C64 C63 H63 120.5 . . ?
C59 C64 H64 119.4 . . ?
C63 C64 C59 121.2(7) . . ?
C63 C64 H64 119.4 . . ?
F66 C65 C60 113.0(6) . . ?
F67 C65 F66 106.9(6) . . ?
F67 C65 F68 106.3(6) . . ?
F67 C65 C60 112.4(6) . . ?
F68 C65 F66 106.2(6) . . ?
F68 C65 C60 111.7(6) . . ?
C202 C201 C206 115.7(5) . . ?
C202 C201 B200 124.0(5) . . ?
C206 C201 B200 120.2(5) . . ?
C201 C202 H202 119.0 . . ?
C203 C202 C201 122.0(7) . . ?
C203 C202 H202 119.0 . . ?
C202 C203 C207 119.1(6) . . ?
C204 C203 C202 121.6(6) . . ?
C204 C203 C207 119.3(5) . . ?
C203 C204 H204 121.3 . . ?
C203 C204 C205 117.5(6) . . ?
C205 C204 H204 121.3 . . ?
C204 C205 C208 121.8(5) . . ?
C206 C205 C204 120.7(7) . . ?
C206 C205 C208 117.5(6) . . ?
C201 C206 H206 118.8 . . ?
C205 C206 C201 122.5(6) . . ?
C205 C206 H206 118.8 . . ?
F1 C207 C203 112.4(5) . . ?
F2 C207 C203 113.4(6) . . ?
F2 C207 F1 103.5(6) . . ?
F3 C207 C203 113.4(6) . . ?
F3 C207 F1 105.7(7) . . ?
F3 C207 F2 107.7(6) . . ?
F1A C207 C203 111.9(7) . . ?
F2A C207 C203 113.6(6) . . ?
F2A C207 F1A 105.1(7) . . ?
F3A C207 C203 113.7(7) . . ?
F3A C207 F1A 105.7(7) . . ?
F3A C207 F2A 106.0(7) . . ?
F4 C208 C205 114.5(7) . . ?
F4 C208 F5 105.9(7) . . ?
F4 C208 F6 109.5(7) . . ?
F5 C208 C205 109.0(6) . . ?
F6 C208 C205 114.0(6) . . ?
F6 C208 F5 103.0(7) . . ?
F4A C208 C205 115.4(7) . . ?
F4A C208 F5A 107.6(8) . . ?
F4A C208 F6A 108.4(8) . . ?
F5A C208 C205 109.4(7) . . ?
F6A C208 C205 110.9(7) . . ?
F6A C208 F5A 104.7(7) . . ?
C210 C209 B200 122.6(4) . . ?
C214 C209 C210 115.6(5) . . ?
C214 C209 B200 121.5(5) . . ?
C209 C210 H210 118.8 . . ?
C209 C210 C211 122.4(5) . . ?
C211 C210 H210 118.8 . . ?
C210 C211 C215 118.6(4) . . ?
C212 C211 C210 120.3(5) . . ?
C212 C211 C215 121.0(5) . . ?
C211 C212 H212 121.1 . . ?
C211 C212 C213 117.8(5) . . ?
C213 C212 H212 121.1 . . ?
C212 C213 C216 120.3(6) . . ?
C214 C213 C212 121.4(5) . . ?
C214 C213 C216 118.3(5) . . ?
C209 C214 H214 118.8 . . ?
C213 C214 C209 122.4(5) . . ?
C213 C214 H214 118.8 . . ?
F7 C215 C211 115.2(6) . . ?
F7 C215 F8 109.9(6) . . ?
F7 C215 F9 105.4(5) . . ?
F8 C215 C211 112.9(5) . . ?
F8 C215 F9 103.3(6) . . ?
F9 C215 C211 109.2(5) . . ?
F7A C215 C211 115.5(5) . . ?
F7A C215 F8A 107.0(6) . . ?
F7A C215 F9A 108.8(6) . . ?
F8A C215 C211 110.8(5) . . ?
F9A C215 C211 110.6(5) . . ?
F9A C215 F8A 103.3(5) . . ?
F10 C216 F12 104.8(6) . . ?
F10 C216 C213 112.4(5) . . ?
F11 C216 F10 106.6(6) . . ?
F11 C216 F12 106.9(5) . . ?
F11 C216 C213 114.0(6) . . ?
F12 C216 C213 111.5(6) . . ?
C218 C217 C222 116.2(5) . . ?
C218 C217 B200 121.3(5) . . ?
C222 C217 B200 122.3(4) . . ?
C217 C218 H218 118.9 . . ?
C219 C218 C217 122.2(5) . . ?
C219 C218 H218 118.9 . . ?
C218 C219 C220 121.0(5) . . ?
C218 C219 C223 118.8(5) . . ?
C220 C219 C223 120.0(5) . . ?
C219 C220 H220 121.4 . . ?
C221 C220 C219 117.3(5) . . ?
C221 C220 H220 121.4 . . ?
C220 C221 C222 121.6(5) . . ?
C220 C221 C224 119.2(5) . . ?
C222 C221 C224 119.2(4) . . ?
C217 C222 H222 119.2 . . ?
C221 C222 C217 121.6(5) . . ?
C221 C222 H222 119.2 . . ?
F13 C223 C219 112.7(5) . . ?
F13 C223 F14 103.4(6) . . ?
F14 C223 C219 110.6(5) . . ?
F15 C223 C219 114.3(6) . . ?
F15 C223 F13 107.9(5) . . ?
F15 C223 F14 107.1(6) . . ?
F13A C223 C219 109.8(6) . . ?
F14A C223 C219 110.8(6) . . ?
F14A C223 F13A 104.4(6) . . ?
F15A C223 C219 114.9(6) . . ?
F15A C223 F13A 107.1(6) . . ?
F15A C223 F14A 109.4(7) . . ?
F16 C224 C221 111.8(5) . . ?
F16 C224 F17 105.1(5) . . ?
F17 C224 C221 111.5(5) . . ?
F18 C224 C221 113.8(5) . . ?
F18 C224 F16 107.1(6) . . ?
F18 C224 F17 106.9(6) . . ?
F16A C224 C221 112.9(5) . . ?
F16A C224 F17A 105.8(6) . . ?
F17A C224 C221 111.6(5) . . ?
F18A C224 C221 113.8(5) . . ?
F18A C224 F16A 106.6(6) . . ?
F18A C224 F17A 105.6(5) . . ?
C226 C225 B200 121.9(5) . . ?
C230 C225 C226 116.5(5) . . ?
C230 C225 B200 121.5(5) . . ?
C225 C226 H226 119.1 . . ?
C225 C226 C227 121.8(5) . . ?
C227 C226 H226 119.1 . . ?
C226 C227 C231 119.6(5) . . ?
C228 C227 C226 120.8(6) . . ?
C228 C227 C231 119.5(5) . . ?
C227 C228 H228 120.8 . . ?
C229 C228 C227 118.3(5) . . ?
C229 C228 H228 120.8 . . ?
C228 C229 C230 121.3(6) . . ?
C228 C229 C232 120.2(5) . . ?
C230 C229 C232 118.5(6) . . ?
C225 C230 C229 121.2(6) . . ?
C225 C230 H230 119.4 . . ?
C229 C230 H230 119.4 . . ?
F19 C231 C227 113.9(5) . . ?
F19 C231 F21 102.9(6) . . ?
F20 C231 C227 115.3(6) . . ?
F20 C231 F19 107.4(6) . . ?
F20 C231 F21 104.7(6) . . ?
F21 C231 C227 111.5(5) . . ?
F19A C231 C227 112.7(7) . . ?
F19A C231 F21A 104.1(7) . . ?
F20A C231 C227 114.8(7) . . ?
F20A C231 F19A 107.1(7) . . ?
F20A C231 F21A 106.5(7) . . ?
F21A C231 C227 110.8(7) . . ?
F22 C232 C229 111.8(6) . . ?
F23 C232 C229 112.6(6) . . ?
F23 C232 F22 101.2(6) . . ?
F24 C232 C229 117.3(6) . . ?
F24 C232 F22 104.7(7) . . ?
F24 C232 F23 107.7(7) . . ?
F22A C232 C229 111.6(6) . . ?
F23A C232 C229 110.6(6) . . ?
F23A C232 F22A 102.9(7) . . ?
F24A C232 C229 116.5(7) . . ?
F24A C232 F22A 107.5(7) . . ?
F24A C232 F23A 106.6(7) . . ?
C201 B200 C217 112.9(4) . . ?
C201 B200 C225 110.7(4) . . ?
C209 B200 C201 105.2(4) . . ?
C209 B200 C217 112.1(4) . . ?
C209 B200 C225 113.2(4) . . ?
C217 B200 C225 103.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P2 O26 C21 11.7(4) . . . . ?
Ir1 P2 C28 C33 34.0(5) . . . . ?
Ir1 P2 C28 C34 -144.6(5) . . . . ?
Ir1 P2 C39 C40 77.2(5) . . . . ?
Ir1 P2 C39 C44 -97.9(5) . . . . ?
Ir1 P3 O27 C25 -5.4(4) . . . . ?
Ir1 P3 C49 C50 168.2(5) . . . . ?
Ir1 P3 C49 C54 -8.1(5) . . . . ?
Ir1 P3 C59 C60 -74.3(7) . . . . ?
Ir1 P3 C59 C64 97.8(5) . . . . ?
Ir1 N20 C21 O26 -0.8(6) . . . . ?
Ir1 N20 C21 C22 179.0(4) . . . . ?
Ir1 N20 C25 O27 0.2(7) . . . . ?
Ir1 N20 C25 C24 -179.3(5) . . . . ?
Ir1 C4 C5 C6 115.5(10) . . . . ?
Ir1 C5 C6 C7 69.5(11) . . . . ?
Ir1 C5 C6 C8 -175.6(8) . . . . ?
Ir1 C5 C6 C9 -63.6(11) . . . . ?
P2 O26 C21 N20 -8.2(6) . . . . ?
P2 O26 C21 C22 171.9(4) . . . . ?
P2 C28 C33 C32 178.7(6) . . . . ?
P2 C28 C34 C30 -178.4(5) . . . . ?
P2 C28 C34 C35 1.6(9) . . . . ?
P2 C39 C40 C41 -178.6(5) . . . . ?
P2 C39 C40 C45 0.8(9) . . . . ?
P2 C39 C44 C43 176.2(7) . . . . ?
P3 O27 C25 N20 3.9(7) . . . . ?
P3 O27 C25 C24 -176.6(5) . . . . ?
P3 C49 C50 C51 -175.8(6) . . . . ?
P3 C49 C50 C55 8.2(11) . . . . ?
P3 C49 C54 C53 176.7(5) . . . . ?
P3 C59 C60 C61 171.6(6) . . . . ?
P3 C59 C60 C65 -9.4(10) . . . . ?
P3 C59 C64 C63 -173.5(8) . . . . ?
O26 P2 C28 C33 145.2(5) . . . . ?
O26 P2 C28 C34 -33.4(6) . . . . ?
O26 P2 C39 C40 -39.1(5) . . . . ?
O26 P2 C39 C44 145.8(5) . . . . ?
O26 C21 C22 C23 -179.5(6) . . . . ?
O27 P3 C49 C50 57.2(6) . . . . ?
O27 P3 C49 C54 -119.1(4) . . . . ?
O27 P3 C59 C60 42.1(7) . . . . ?
O27 P3 C59 C64 -145.8(5) . . . . ?
N20 C21 C22 C23 0.7(9) . . . . ?
C4 C5 C6 C7 -23.0(15) . . . . ?
C4 C5 C6 C8 91.9(12) . . . . ?
C4 C5 C6 C9 -156.1(11) . . . . ?
C21 N20 C25 O27 -178.6(5) . . . . ?
C21 N20 C25 C24 1.9(8) . . . . ?
C21 C22 C23 C24 1.3(11) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C23 C24 C25 O27 -179.5(6) . . . . ?
C23 C24 C25 N20 0.0(10) . . . . ?
C25 N20 C21 O26 178.0(4) . . . . ?
C25 N20 C21 C22 -2.2(8) . . . . ?
C28 P2 O26 C21 -109.5(4) . . . . ?
C28 P2 C39 C40 -145.1(5) . . . . ?
C28 P2 C39 C44 39.9(6) . . . . ?
C28 C34 C35 F36 76.9(8) . . . . ?
C28 C34 C35 F37 -44.9(10) . . . . ?
C28 C34 C35 F38 -164.0(6) . . . . ?
C30 C31 C32 C33 -0.2(13) . . . . ?
C30 C34 C35 F36 -103.1(7) . . . . ?
C30 C34 C35 F37 135.2(7) . . . . ?
C30 C34 C35 F38 16.0(9) . . . . ?
C31 C30 C34 C28 -2.2(11) . . . . ?
C31 C30 C34 C35 177.8(7) . . . . ?
C31 C32 C33 C28 1.2(12) . . . . ?
C33 C28 C34 C30 3.1(9) . . . . ?
C33 C28 C34 C35 -176.9(6) . . . . ?
C34 C28 C33 C32 -2.6(10) . . . . ?
C34 C30 C31 C32 0.7(13) . . . . ?
C39 P2 O26 C21 144.2(4) . . . . ?
C39 P2 C28 C33 -108.9(5) . . . . ?
C39 P2 C28 C34 72.6(6) . . . . ?
C39 C40 C41 C42 2.6(10) . . . . ?
C39 C40 C45 F46 -39.9(10) . . . . ?
C39 C40 C45 F47 -160.9(7) . . . . ?
C39 C40 C45 F48 81.6(8) . . . . ?
C40 C39 C44 C43 0.7(11) . . . . ?
C40 C41 C42 C43 1.8(13) . . . . ?
C41 C40 C45 F46 139.6(6) . . . . ?
C41 C40 C45 F47 18.6(10) . . . . ?
C41 C40 C45 F48 -98.9(7) . . . . ?
C41 C42 C43 C44 -4.9(14) . . . . ?
C42 C43 C44 C39 3.7(13) . . . . ?
C44 C39 C40 C41 -3.8(9) . . . . ?
C44 C39 C40 C45 175.7(7) . . . . ?
C45 C40 C41 C42 -176.9(7) . . . . ?
C49 P3 O27 C25 115.7(4) . . . . ?
C49 P3 C59 C60 148.8(6) . . . . ?
C49 P3 C59 C64 -39.1(6) . . . . ?
C49 C50 C51 C52 0.3(14) . . . . ?
C49 C50 C55 F56 -27.7(13) . . . . ?
C49 C50 C55 F57 -147.4(8) . . . . ?
C49 C50 C55 F58 93.3(9) . . . . ?
C50 C49 C54 C53 0.0(9) . . . . ?
C50 C51 C52 C53 -1.4(14) . . . . ?
C51 C50 C55 F56 156.2(9) . . . . ?
C51 C50 C55 F57 36.5(11) . . . . ?
C51 C50 C55 F58 -82.8(11) . . . . ?
C51 C52 C53 C54 1.7(11) . . . . ?
C52 C53 C54 C49 -1.0(10) . . . . ?
C54 C49 C50 C51 0.4(10) . . . . ?
C54 C49 C50 C55 -175.6(7) . . . . ?
C55 C50 C51 C52 176.7(9) . . . . ?
C59 P3 O27 C25 -134.4(4) . . . . ?
C59 P3 C49 C50 -52.0(6) . . . . ?
C59 P3 C49 C54 131.7(4) . . . . ?
C59 C60 C61 C62 1.7(14) . . . . ?
C59 C60 C65 F66 46.3(10) . . . . ?
C59 C60 C65 F67 -74.8(8) . . . . ?
C59 C60 C65 F68 165.9(7) . . . . ?
C60 C59 C64 C63 -0.6(12) . . . . ?
C60 C61 C62 C63 -2.8(18) . . . . ?
C61 C60 C65 F66 -134.7(7) . . . . ?
C61 C60 C65 F67 104.2(8) . . . . ?
C61 C60 C65 F68 -15.1(10) . . . . ?
C61 C62 C63 C64 2.1(19) . . . . ?
C62 C63 C64 C59 -0.4(16) . . . . ?
C64 C59 C60 C61 0.0(11) . . . . ?
C64 C59 C60 C65 179.0(7) . . . . ?
C65 C60 C61 C62 -177.4(9) . . . . ?
C201 C202 C203 C204 -0.8(11) . . . . ?
C201 C202 C203 C207 177.8(5) . . . . ?
C202 C201 C206 C205 -1.1(10) . . . . ?
C202 C201 B200 C209 -89.1(6) . . . . ?
C202 C201 B200 C217 33.5(8) . . . . ?
C202 C201 B200 C225 148.3(5) . . . . ?
C202 C203 C204 C205 -1.6(11) . . . . ?
C202 C203 C207 F1 -35.9(9) . . . . ?
C202 C203 C207 F2 -152.9(8) . . . . ?
C202 C203 C207 F3 83.9(9) . . . . ?
C202 C203 C207 F1A 161.8(12) . . . . ?
C202 C203 C207 F2A 42.9(13) . . . . ?
C202 C203 C207 F3A -78.4(14) . . . . ?
C203 C204 C205 C206 2.5(12) . . . . ?
C203 C204 C205 C208 -177.1(6) . . . . ?
C204 C203 C207 F1 142.7(8) . . . . ?
C204 C203 C207 F2 25.7(10) . . . . ?
C204 C203 C207 F3 -97.5(9) . . . . ?
C204 C203 C207 F1A -19.5(13) . . . . ?
C204 C203 C207 F2A -138.4(13) . . . . ?
C204 C203 C207 F3A 100.2(14) . . . . ?
C204 C205 C206 C201 -1.2(12) . . . . ?
C204 C205 C208 F4 -17.5(12) . . . . ?
C204 C205 C208 F5 100.9(10) . . . . ?
C204 C205 C208 F6 -144.6(10) . . . . ?
C204 C205 C208 F4A 132.3(15) . . . . ?
C204 C205 C208 F5A -106.3(15) . . . . ?
C204 C205 C208 F6A 8.6(15) . . . . ?
C206 C201 C202 C203 2.0(9) . . . . ?
C206 C201 B200 C209 86.6(6) . . . . ?
C206 C201 B200 C217 -150.8(5) . . . . ?
C206 C201 B200 C225 -36.0(8) . . . . ?
C206 C205 C208 F4 162.8(9) . . . . ?
C206 C205 C208 F5 -78.8(9) . . . . ?
C206 C205 C208 F6 35.7(10) . . . . ?
C206 C205 C208 F4A -47.4(14) . . . . ?
C206 C205 C208 F5A 74.1(13) . . . . ?
C206 C205 C208 F6A -171.0(13) . . . . ?
C207 C203 C204 C205 179.8(6) . . . . ?
C208 C205 C206 C201 178.4(6) . . . . ?
C209 C210 C211 C212 2.0(8) . . . . ?
C209 C210 C211 C215 -176.8(4) . . . . ?
C210 C209 C214 C213 1.2(8) . . . . ?
C210 C209 B200 C201 91.4(5) . . . . ?
C210 C209 B200 C217 -31.7(6) . . . . ?
C210 C209 B200 C225 -147.7(5) . . . . ?
C210 C211 C212 C213 -0.5(8) . . . . ?
C210 C211 C215 F7 -57.7(7) . . . . ?
C210 C211 C215 F8 174.9(7) . . . . ?
C210 C211 C215 F9 60.6(6) . . . . ?
C210 C211 C215 F7A 87.1(7) . . . . ?
C210 C211 C215 F8A -34.8(7) . . . . ?
C210 C211 C215 F9A -148.7(6) . . . . ?
C211 C212 C213 C214 -0.6(8) . . . . ?
C211 C212 C213 C216 179.4(5) . . . . ?
C212 C211 C215 F7 123.5(7) . . . . ?
C212 C211 C215 F8 -3.9(8) . . . . ?
C212 C211 C215 F9 -118.2(6) . . . . ?
C212 C211 C215 F7A -91.7(7) . . . . ?
C212 C211 C215 F8A 146.4(6) . . . . ?
C212 C211 C215 F9A 32.4(7) . . . . ?
C212 C213 C214 C209 0.2(8) . . . . ?
C212 C213 C216 F10 -117.3(6) . . . . ?
C212 C213 C216 F11 4.2(9) . . . . ?
C212 C213 C216 F12 125.5(6) . . . . ?
C214 C209 C210 C211 -2.3(7) . . . . ?
C214 C209 B200 C201 -83.0(5) . . . . ?
C214 C209 B200 C217 153.9(4) . . . . ?
C214 C209 B200 C225 37.9(6) . . . . ?
C214 C213 C216 F10 62.8(8) . . . . ?
C214 C213 C216 F11 -175.8(6) . . . . ?
C214 C213 C216 F12 -54.5(8) . . . . ?
C215 C211 C212 C213 178.3(4) . . . . ?
C216 C213 C214 C209 -179.8(5) . . . . ?
C217 C218 C219 C220 -1.8(8) . . . . ?
C217 C218 C219 C223 174.9(5) . . . . ?
C218 C217 C222 C221 -0.7(7) . . . . ?
C218 C217 B200 C201 30.4(7) . . . . ?
C218 C217 B200 C209 149.0(4) . . . . ?
C218 C217 B200 C225 -89.1(5) . . . . ?
C218 C219 C220 C221 0.4(8) . . . . ?
C218 C219 C223 F13 21.6(8) . . . . ?
C218 C219 C223 F14 -93.6(8) . . . . ?
C218 C219 C223 F15 145.4(7) . . . . ?
C218 C219 C223 F13A 171.2(10) . . . . ?
C218 C219 C223 F14A 56.5(11) . . . . ?
C218 C219 C223 F15A -68.1(10) . . . . ?
C219 C220 C221 C222 0.8(8) . . . . ?
C219 C220 C221 C224 179.9(4) . . . . ?
C220 C219 C223 F13 -161.8(7) . . . . ?
C220 C219 C223 F14 83.0(9) . . . . ?
C220 C219 C223 F15 -38.0(9) . . . . ?
C220 C219 C223 F13A -12.2(11) . . . . ?
C220 C219 C223 F14A -126.9(11) . . . . ?
C220 C219 C223 F15A 108.6(11) . . . . ?
C220 C221 C222 C217 -0.6(7) . . . . ?
C220 C221 C224 F16 29.6(7) . . . . ?
C220 C221 C224 F17 -87.7(7) . . . . ?
C220 C221 C224 F18 151.2(7) . . . . ?
C220 C221 C224 F16A -128.3(7) . . . . ?
C220 C221 C224 F17A 112.6(7) . . . . ?
C220 C221 C224 F18A -6.7(8) . . . . ?
C222 C217 C218 C219 1.9(7) . . . . ?
C222 C217 B200 C201 -154.6(5) . . . . ?
C222 C217 B200 C209 -36.0(6) . . . . ?
C222 C217 B200 C225 86.0(5) . . . . ?
C222 C221 C224 F16 -151.2(6) . . . . ?
C222 C221 C224 F17 91.4(7) . . . . ?
C222 C221 C224 F18 -29.6(7) . . . . ?
C222 C221 C224 F16A 50.8(7) . . . . ?
C222 C221 C224 F17A -68.2(7) . . . . ?
C222 C221 C224 F18A 172.4(6) . . . . ?
C223 C219 C220 C221 -176.2(5) . . . . ?
C224 C221 C222 C217 -179.8(4) . . . . ?
C225 C226 C227 C228 -0.3(9) . . . . ?
C225 C226 C227 C231 177.2(5) . . . . ?
C226 C225 C230 C229 1.5(9) . . . . ?
C226 C225 B200 C201 -34.8(7) . . . . ?
C226 C225 B200 C209 -152.6(5) . . . . ?
C226 C225 B200 C217 86.2(6) . . . . ?
C226 C227 C228 C229 0.6(10) . . . . ?
C226 C227 C231 F19 35.6(8) . . . . ?
C226 C227 C231 F20 160.4(7) . . . . ?
C226 C227 C231 F21 -80.3(8) . . . . ?
C226 C227 C231 F19A -155.7(11) . . . . ?
C226 C227 C231 F20A -32.7(12) . . . . ?
C226 C227 C231 F21A 88.0(12) . . . . ?
C227 C228 C229 C230 0.1(11) . . . . ?
C227 C228 C229 C232 -179.6(6) . . . . ?
C228 C227 C231 F19 -146.9(8) . . . . ?
C228 C227 C231 F20 -22.0(9) . . . . ?
C228 C227 C231 F21 97.2(8) . . . . ?
C228 C227 C231 F19A 21.8(12) . . . . ?
C228 C227 C231 F20A 144.8(12) . . . . ?
C228 C227 C231 F21A -94.5(12) . . . . ?
C228 C229 C230 C225 -1.2(11) . . . . ?
C228 C229 C232 F22 -31.7(10) . . . . ?
C228 C229 C232 F23 81.5(10) . . . . ?
C228 C229 C232 F24 -152.7(10) . . . . ?
C228 C229 C232 F22A 134.8(10) . . . . ?
C228 C229 C232 F23A -111.2(10) . . . . ?
C228 C229 C232 F24A 10.8(11) . . . . ?
C230 C225 C226 C227 -0.7(8) . . . . ?
C230 C225 B200 C201 149.6(6) . . . . ?
C230 C225 B200 C209 31.8(7) . . . . ?
C230 C225 B200 C217 -89.4(6) . . . . ?
C230 C229 C232 F22 148.6(9) . . . . ?
C230 C229 C232 F23 -98.2(9) . . . . ?
C230 C229 C232 F24 27.6(10) . . . . ?
C230 C229 C232 F22A -44.9(10) . . . . ?
C230 C229 C232 F23A 69.1(10) . . . . ?
C230 C229 C232 F24A -168.9(10) . . . . ?
C231 C227 C228 C229 -176.9(6) . . . . ?
C232 C229 C230 C225 178.5(6) . . . . ?
B200 C201 C202 C203 177.9(6) . . . . ?
B200 C201 C206 C205 -177.1(6) . . . . ?
B200 C209 C210 C211 -177.0(4) . . . . ?
B200 C209 C214 C213 176.0(5) . . . . ?
B200 C217 C218 C219 177.2(5) . . . . ?
B200 C217 C222 C221 -175.9(4) . . . . ?
B200 C225 C226 C227 -176.6(5) . . . . ?
B200 C225 C230 C229 177.3(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 40 electrons were 
found in a volume of 307Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[C5H12] per Asymmetric Unit 
which account for 42 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 61.0 0.0 ?
2 0.000 0.500 0.000 44.2 0.0 ?
3 0.500 0.000 0.500 201.7 39.9 '1 pentane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.359
_oxdiff_exptl_absorpt_empirical_full_min 0.488
####################################################################### 
# 
# 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_0477abc19s
_database_code_depnum_ccdc_archive 'CCDC 2217138'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

#====================================================================
# [Ir(PONOP-F)(biph)][BArF4].CH2Cl2
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0477abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note  
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0477abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        16% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0477abc19s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )        26% Note 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  4  )       100% Note 
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2022-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         
'C45 H27 F12 Ir N O2 P2, C32 H12 B F24, C H2 Cl2'
_chemical_formula_sum            'C78 H41 B Cl2 F36 Ir N O2 P2'
_chemical_formula_weight         2043.97
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.84188(16)
_cell_length_b                   16.00726(18)
_cell_length_c                   18.2641(2)
_cell_angle_alpha                83.9191(10)
_cell_angle_beta                 81.3532(10)
_cell_angle_gamma                79.1239(10)
_cell_volume                     3916.38(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    54128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.6870
_cell_measurement_theta_min      3.2300
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    5.537
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -8 -1 0.0735
8 7 1 0.0425
-5 7 1 0.0382
-8 -7 -1 0.0574
0 -10 -2 0.0893
-1 -1 -12 0.1316
0 10 0 0.0640
1 1 12 0.1354

_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2/hexane at 293 K'
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.101
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
3.7296 -8.4368 -1.0004 0.4034 -0.1421 0.9039
7.8046 6.6647 0.8931 0.8137 -0.3088 -0.4925
-5.0325 7.3027 0.8487 -0.5392 0.1937 -0.8196
-7.8597 -6.5610 -0.8809 -0.8196 0.3109 0.4812
-0.0465 -10.1966 -1.6238 0.0006 -0.0243 0.9997
-1.1075 -0.7476 -11.8458 -0.3481 -0.9336 0.0854
-0.0925 10.1608 0.1431 -0.0444 -0.0930 -0.9947
1.1077 0.7228 11.8449 0.3482 0.9337 -0.0830

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            91834
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.074
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_min         6.339
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6093
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -2.00   1.00    1.00    -  -42.07 125.00 150.00   90
  2  ω   -117.00 -18.00   1.00    1.00    -  -42.07 -37.00 -90.00   99
  3  ω    -66.00  32.00   1.00    1.00    -  -42.07  37.00  90.00   98
  4  ω    -70.00  31.00   1.00    1.00    -  -42.07  57.00  30.00  101
  5  ω      1.00  83.00   1.00    1.00    -   42.07 -99.00 150.00   82
  6  ω     27.00 100.00   1.00    1.00    -   42.07-130.00  40.00   73
  7  ω     81.00 178.00   1.00    4.00    -  107.00  45.00  90.00   97
  8  ω     34.00 133.00   1.00    4.00    -  107.00 -45.00 -90.00   99
  9  ω     81.00 178.00   1.00    4.00    -  107.00  45.00 150.00   97
 10  ω     94.00 178.00   1.00    4.00    -  107.00 125.00   0.00   84
 11  ω     34.00 118.00   1.00    4.00    -  107.00-125.00-150.00   84
 12  ω     24.00 110.00   1.00    4.00    -  107.00 -94.00  60.00   86
 13  ω     34.00 118.00   1.00    4.00    -  107.00-125.00 -30.00   84
 14  ω     34.00 118.00   1.00    4.00    -  107.00-125.00  60.00   84
 15  ω     81.00 178.00   1.00    4.00    -  107.00  45.00 120.00   97
 16  ω     34.00 118.00   1.00    4.00    -  107.00-125.00  30.00   84
 17  ω     81.00 178.00   1.00    4.00    -  107.00  45.00-150.00   97
 18  ω     81.00 178.00   1.00    4.00    -  107.00  45.00  30.00   97
 19  ω     34.00 118.00   1.00    4.00    -  107.00-125.00-120.00   84
 20  ω     34.00 118.00   1.00    4.00    -  107.00-125.00   0.00   84
 21  ω     34.00 118.00   1.00    4.00    -  107.00-125.00-180.00   84
 22  ω     34.00 118.00   1.00    4.00    -  107.00-125.00 -60.00   84
 23  ω     34.00 118.00   1.00    4.00    -  107.00-125.00  90.00   84
 24  ω     81.00 178.00   1.00    4.00    -  107.00  45.00   0.00   97
 25  ω     34.00 133.00   1.00    4.00    -  107.00 -45.00 120.00   99
 26  ω     94.00 178.00   1.00    4.00    -  107.00 125.00 -30.00   84
 27  ω     35.00 136.00   1.00    4.00    -  107.00 -61.00  30.00  101
 28  ω     94.00 178.00   1.00    4.00    -  107.00 125.00  90.00   84
 29  ω     34.00 118.00   1.00    4.00    -  107.00-125.00 120.00   84
 30  ω     94.00 178.00   1.00    4.00    -  107.00 125.00  30.00   84
 31  ω   -114.00 -14.00   1.00    1.00    -  -42.07 -57.00 120.00  100
 32  ω   -114.00 -14.00   1.00    1.00    -  -42.07 -57.00-180.00  100
 33  ω   -118.00  -9.00   1.00    1.00    -  -42.07 -77.00  90.00  109
 34  ω    -66.00  32.00   1.00    1.00    -  -42.07  37.00 -60.00   98
 35  ω   -118.00  -9.00   1.00    1.00    -  -42.07 -77.00   0.00  109
 36  ω   -118.00  -9.00   1.00    1.00    -  -42.07 -77.00-180.00  109
 37  ω   -118.00  -9.00   1.00    1.00    -  -42.07 -77.00 -90.00  109
 38  ω     74.00 114.00   1.00    4.00    -  107.00  77.00 150.00   40
 39  ω     74.00 178.00   1.00    4.00    -  107.00  77.00  30.00  104
 40  ω     74.00 178.00   1.00    4.00    -  107.00  77.00-150.00  104
 41  ω     78.00 178.00   1.00    4.00    -  107.00  61.00 -60.00  100
 42  ω     81.00 178.00   1.00    4.00    -  107.00  45.00 -90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1051400000
_diffrn_orient_matrix_UB_12      -0.0036872000
_diffrn_orient_matrix_UB_13      0.0197885000
_diffrn_orient_matrix_UB_21      -0.0399648000
_diffrn_orient_matrix_UB_22      -0.0106905000
_diffrn_orient_matrix_UB_23      0.0832205000
_diffrn_orient_matrix_UB_31      0.0206355000
_diffrn_orient_matrix_UB_32      -0.0976634000
_diffrn_orient_matrix_UB_33      -0.0029729000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                14349
_reflns_number_total             14854
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.084
_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     1325
_refine_ls_number_reflns         14854
_refine_ls_number_restraints     1460
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.210
_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)+(0.0558P)²+7.3234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 P2-C38 \\sim P2-C38A
 with sigma of 0.01
 F45A-C44A \\sim F47A-C44A \\sim F46A-C44A \\sim F47-C44 \\sim F46-C44 \\sim
F45-C44
 with sigma of 0.01
 F45-F46 \\sim F46-F47 \\sim F47-F45 \\sim F45A-F46A \\sim F46A-F47A \\sim
F47A-F45A
 with sigma of 0.01
 F45A-C39A \\sim F47A-C39A \\sim F46A-C39A \\sim F47-C39 \\sim F46-C39 \\sim
F45-C39
 with sigma of 0.01
 C44A-C39A \\sim C44-C39
 with sigma of 0.01
 Cl2A-C90A \\sim Cl2-C90 \\sim Cl1A-C90A \\sim Cl1-C90
 with sigma of 0.01
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F16A \\sim C224-F17A \\sim
C224-F18A
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F18A-F16A
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F16A \\sim C221-F17A \\sim
C221-F18A
 with sigma of 0.01
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F35 \\sim F36 \\sim F37 \\sim F55 \\sim F56 \\sim F57 \\sim F65 \\sim F66 \\sim
F67 \\sim F45 \\sim F46 \\sim F47 \\sim F45A \\sim F46A \\sim F47A \\sim F7
\\sim F8 \\sim F9 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24
\\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F10 \\sim F11 \\sim
F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F1A \\sim
F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A \\sim F10A \\sim F11A \\sim F12A
\\sim F13A \\sim F14A \\sim F15A \\sim F16A \\sim F17A \\sim F18A \\sim C38
\\sim C39 \\sim C44 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44A \\sim
C39A \\sim C38A \\sim C43A \\sim C42A \\sim C41A \\sim C40A \\sim C90 \\sim
C90A \\sim Cl1 \\sim Cl2 \\sim Cl1A \\sim Cl2A \\sim C224 \\sim C207 \\sim C216
\\sim C208 \\sim C223: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(F35) \\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F55)
\\sim Ueq, Uanis(F56) \\sim Ueq, Uanis(F57) \\sim Ueq, Uanis(F65) \\sim Ueq,
Uanis(F66) \\sim Ueq, Uanis(F67) \\sim Ueq, Uanis(F45) \\sim Ueq, Uanis(F46)
\\sim Ueq, Uanis(F47) \\sim Ueq, Uanis(F45A) \\sim Ueq, Uanis(F46A) \\sim Ueq,
Uanis(F47A) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9)
\\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq,
Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F1)
\\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(F15) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F10A)
\\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F13A) \\sim Ueq,
Uanis(F14A) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16A) \\sim Ueq,
Uanis(F17A) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C39A)
\\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C90A)
\\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1A) \\sim Ueq,
Uanis(Cl2A) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C207) \\sim Ueq,
Uanis(C216) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C223) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl1A) = Uanis(Cl1)
Uanis(C90A) = Uanis(C90)
Uanis(Cl2A) = Uanis(Cl2)
4. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C90A)=Sof(H90C)=Sof(H90D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C90)=Sof(H90A)=Sof(H90B)=FVAR(1)
 Sof(F45A)=Sof(F46A)=Sof(F47A)=Sof(C39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=
 Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C38A)=Sof(C44A)=1-FVAR(2)
 Sof(F45)=Sof(F46)=Sof(F47)=Sof(C39)=Sof(C38)=Sof(C43)=Sof(H43)=Sof(C42)=
 Sof(H42)=Sof(C41)=Sof(H41)=Sof(C40)=Sof(H40)=Sof(C44)=FVAR(2)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(4)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(4)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(5)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(5)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(6)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(6)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(7)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(7)
5.a Secondary CH2 refined with riding coordinates:
 C90(H90A,H90B), C90A(H90C,H90D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C22(H22), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C50(H50),
  C51(H51), C52(H52), C53(H53), C60(H60), C61(H61), C62(H62), C63(H63),
 C43(H43), C42(H42), C41(H41), C40(H40), C40A(H40A), C41A(H41A), C42A(H42A),
 C43A(H43A), C202(H202), C204(H204), C206(H206), C210(H210), C212(H212),
 C214(H214), C218(H218), C220(H220), C222(H222), C226(H226), C228(H228),
 C230(H230)
5.c Fitted hexagon refined as free rotating group:
 C39(C38,C43,C42,C41,C40), C39A(C40A,C41A,C42A,C43A,C38A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.75055(2) 0.74180(2) 0.23436(2) 0.02844(6) Uani 1 1 d . . . . .
P2 P 0.88972(6) 0.80073(6) 0.22659(5) 0.03438(17) Uani 1 1 d D . . . .
P3 P 0.62358(6) 0.66890(5) 0.28301(4) 0.03010(16) Uani 1 1 d . . . . .
F35 F 0.87845(17) 0.62167(15) 0.17835(16) 0.0558(6) Uani 1 1 d . U . . .
F36 F 0.9613(2) 0.60283(17) 0.26935(15) 0.0618(6) Uani 1 1 d . U . . .
F37 F 1.0124(2) 0.52541(15) 0.17755(18) 0.0652(7) Uani 1 1 d . U . . .
F55 F 0.6006(2) 0.4911(2) 0.43914(14) 0.0778(9) Uani 1 1 d . U . . .
F56 F 0.48342(17) 0.57568(15) 0.39105(13) 0.0526(6) Uani 1 1 d . U . . .
F57 F 0.4848(3) 0.44130(19) 0.4017(2) 0.0876(11) Uani 1 1 d . U . . .
F65 F 0.55007(15) 0.67394(14) 0.13910(11) 0.0394(4) Uani 1 1 d . U . . .
F66 F 0.39972(19) 0.7069(2) 0.11694(14) 0.0682(8) Uani 1 1 d . U . . .
F67 F 0.4451(2) 0.59493(17) 0.18750(15) 0.0616(7) Uani 1 1 d . U . . .
O26 O 0.92227(19) 0.77349(18) 0.31104(14) 0.0441(6) Uani 1 1 d . . . . .
O27 O 0.63873(18) 0.65676(16) 0.37261(12) 0.0369(5) Uani 1 1 d . . . . .
N20 N 0.7835(2) 0.71081(18) 0.34404(15) 0.0320(6) Uani 1 1 d . . . . .
C4 C 0.6579(2) 0.8517(2) 0.26006(18) 0.0313(6) Uani 1 1 d . . . . .
C5 C 0.6464(3) 0.8887(2) 0.32717(19) 0.0402(8) Uani 1 1 d . . . . .
H5 H 0.685778 0.863687 0.364842 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5768(3) 0.9626(3) 0.3386(2) 0.0495(10) Uani 1 1 d . . . . .
H6 H 0.568795 0.988043 0.384294 0.059 Uiso 1 1 calc R U . . .
C7 C 0.5191(3) 0.9995(2) 0.2840(2) 0.0496(10) Uani 1 1 d . . . . .
H7 H 0.470290 1.048983 0.292824 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5328(3) 0.9638(2) 0.2164(2) 0.0420(8) Uani 1 1 d . . . . .
H8 H 0.493996 0.989927 0.178789 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6022(3) 0.8907(2) 0.20292(18) 0.0336(7) Uani 1 1 d . . . . .
C10 C 0.6286(2) 0.8509(2) 0.13205(18) 0.0319(6) Uani 1 1 d . . . . .
C11 C 0.5866(3) 0.8809(2) 0.0678(2) 0.0402(8) Uani 1 1 d . . . . .
H11 H 0.534085 0.928648 0.068395 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6212(3) 0.8412(3) 0.0027(2) 0.0440(8) Uani 1 1 d . . . . .
H12 H 0.592105 0.861449 -0.041130 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6981(3) 0.7720(3) 0.00164(19) 0.0425(8) Uani 1 1 d . . . . .
H13 H 0.722124 0.745375 -0.043251 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7404(3) 0.7411(2) 0.06552(18) 0.0354(7) Uani 1 1 d . . . . .
H14 H 0.793314 0.693709 0.064068 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7058(2) 0.7792(2) 0.13175(17) 0.0301(6) Uani 1 1 d . . . . .
C21 C 0.8620(3) 0.7349(2) 0.3651(2) 0.0380(7) Uani 1 1 d . . . . .
C22 C 0.8814(3) 0.7230(3) 0.4372(2) 0.0451(9) Uani 1 1 d . . . . .
H22 H 0.937978 0.739881 0.450948 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8156(3) 0.6856(3) 0.4892(2) 0.0449(9) Uani 1 1 d . . . . .
H23 H 0.827350 0.676503 0.539608 0.054 Uiso 1 1 calc R U . . .
C24 C 0.7333(3) 0.6612(2) 0.46922(19) 0.0397(8) Uani 1 1 d . . . . .
H24 H 0.688044 0.635489 0.504795 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7197(2) 0.6757(2) 0.39543(18) 0.0334(7) Uani 1 1 d . . . . .
C28 C 1.0044(2) 0.7568(2) 0.1694(2) 0.0364(7) Uani 1 1 d . . . . .
C29 C 1.0338(3) 0.6696(2) 0.1579(2) 0.0402(8) Uani 1 1 d . . . . .
C30 C 1.1223(3) 0.6413(3) 0.1137(2) 0.0469(9) Uani 1 1 d . . . . .
H30 H 1.142011 0.582251 0.106498 0.056 Uiso 1 1 calc R U . . .
C31 C 1.1820(3) 0.6986(3) 0.0799(2) 0.0496(9) Uani 1 1 d . . . . .
H31 H 1.242853 0.678801 0.050156 0.059 Uiso 1 1 calc R U . . .
C32 C 1.1535(3) 0.7830(3) 0.0894(3) 0.0508(9) Uani 1 1 d . . . . .
H32 H 1.194071 0.822285 0.065534 0.061 Uiso 1 1 calc R U . . .
C33 C 1.0656(3) 0.8125(3) 0.1337(2) 0.0460(9) Uani 1 1 d . . . . .
H33 H 1.046796 0.871857 0.139622 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9734(3) 0.6045(2) 0.1943(3) 0.0503(9) Uani 1 1 d . . . . .
C48 C 0.6377(3) 0.5578(2) 0.26288(19) 0.0352(7) Uani 1 1 d . . . . .
C49 C 0.6038(3) 0.4904(2) 0.3099(2) 0.0451(8) Uani 1 1 d . . . . .
C50 C 0.6301(4) 0.4085(3) 0.2878(3) 0.0582(11) Uani 1 1 d . . . . .
H50 H 0.608434 0.362789 0.319573 0.070 Uiso 1 1 calc R U . . .
C51 C 0.6873(4) 0.3912(3) 0.2204(3) 0.0624(12) Uani 1 1 d . . . . .
H51 H 0.704158 0.334205 0.206348 0.075 Uiso 1 1 calc R U . . .
C52 C 0.7200(3) 0.4565(3) 0.1737(2) 0.0485(9) Uani 1 1 d . . . . .
H52 H 0.758870 0.444981 0.127188 0.058 Uiso 1 1 calc R U . . .
C53 C 0.6956(3) 0.5390(2) 0.19508(19) 0.0367(7) Uani 1 1 d . . . . .
H53 H 0.718624 0.583878 0.163011 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5434(4) 0.5003(3) 0.3855(3) 0.0562(11) Uani 1 1 d . . . . .
C58 C 0.4951(2) 0.7239(2) 0.29012(18) 0.0322(7) Uani 1 1 d . . . . .
C59 C 0.4302(3) 0.7281(2) 0.23669(19) 0.0353(7) Uani 1 1 d . . . . .
C60 C 0.3372(3) 0.7788(3) 0.2462(2) 0.0463(9) Uani 1 1 d . . . . .
H60 H 0.293422 0.780869 0.210414 0.056 Uiso 1 1 calc R U . . .
C61 C 0.3071(3) 0.8263(3) 0.3070(3) 0.0562(11) Uani 1 1 d . . . . .
H61 H 0.243325 0.861349 0.312740 0.067 Uiso 1 1 calc R U . . .
C62 C 0.3703(3) 0.8227(3) 0.3593(2) 0.0539(10) Uani 1 1 d . . . . .
H62 H 0.350004 0.855391 0.401159 0.065 Uiso 1 1 calc R U . . .
C63 C 0.4626(3) 0.7718(3) 0.3510(2) 0.0429(8) Uani 1 1 d . . . . .
H63 H 0.505091 0.769447 0.387756 0.052 Uiso 1 1 calc R U . . .
C64 C 0.4561(3) 0.6766(3) 0.1701(2) 0.0400(8) Uani 1 1 d . . . . .
F45 F 0.9319(4) 0.9270(4) 0.3653(2) 0.0929(17) Uani 0.629(3) 1 d D U P A 1
F46 F 1.0572(3) 0.8777(3) 0.2882(2) 0.0628(11) Uani 0.629(3) 1 d D U P A 1
F47 F 1.0345(5) 1.0078(4) 0.3137(3) 0.107(2) Uani 0.629(3) 1 d D U P A 1
C39 C 0.9237(3) 0.9731(3) 0.2382(2) 0.0540(13) Uani 0.629(3) 1 d DG U P A 1
C38 C 0.8828(3) 0.91574(19) 0.2056(2) 0.0423(13) Uani 0.629(3) 1 d DG U P A 1
C43 C 0.8305(3) 0.9436(2) 0.1458(2) 0.0499(13) Uani 0.629(3) 1 d G U P A 1
H43 H 0.802494 0.904349 0.123503 0.060 Uiso 0.629(3) 1 calc R U P A 1
C42 C 0.8191(4) 1.0288(3) 0.1184(2) 0.0607(15) Uani 0.629(3) 1 d G U P A 1
H42 H 0.783381 1.047774 0.077510 0.073 Uiso 0.629(3) 1 calc R U P A 1
C41 C 0.8601(4) 1.0861(2) 0.1510(3) 0.0665(17) Uani 0.629(3) 1 d G U P A 1
H41 H 0.852325 1.144360 0.132329 0.080 Uiso 0.629(3) 1 calc R U P A 1
C40 C 0.9124(4) 1.0583(2) 0.2109(3) 0.0641(15) Uani 0.629(3) 1 d G U P A 1
H40 H 0.940383 1.097521 0.233142 0.077 Uiso 0.629(3) 1 calc R U P A 1
C44 C 0.9865(5) 0.9465(4) 0.3012(4) 0.0674(17) Uani 0.629(3) 1 d D U P A 1
F45A F 0.7699(5) 0.9936(5) 0.0705(5) 0.081(2) Uani 0.371(3) 1 d D U P A 2
F46A F 0.8672(4) 0.8741(3) 0.0865(3) 0.0501(15) Uani 0.371(3) 1 d D U P A 2
F47A F 0.9275(5) 0.9854(5) 0.0440(4) 0.073(2) Uani 0.371(3) 1 d D U P A 2
C39A C 0.8622(6) 0.9769(4) 0.1718(3) 0.0543(17) Uani 0.371(3) 1 d DG U P A 2
C40A C 0.8512(7) 1.0635(4) 0.1806(4) 0.061(2) Uani 0.371(3) 1 d G U P A 2
H40A H 0.836135 1.104324 0.140399 0.073 Uiso 0.371(3) 1 calc R U P A 2
C41A C 0.8621(8) 1.0905(3) 0.2483(5) 0.069(2) Uani 0.371(3) 1 d G U P A 2
H41A H 0.854544 1.149706 0.254372 0.083 Uiso 0.371(3) 1 calc R U P A 2
C42A C 0.8841(7) 1.0308(5) 0.3072(4) 0.071(2) Uani 0.371(3) 1 d G U P A 2
H42A H 0.891575 1.049259 0.353475 0.085 Uiso 0.371(3) 1 calc R U P A 2
C43A C 0.8952(7) 0.9442(4) 0.2984(3) 0.062(2) Uani 0.371(3) 1 d G U P A 2
H43A H 0.910196 0.903428 0.338604 0.074 Uiso 0.371(3) 1 calc R U P A 2
C38A C 0.8842(7) 0.9172(3) 0.2307(4) 0.048(2) Uani 0.371(3) 1 d DG U P A 2
C44A C 0.8567(5) 0.9572(4) 0.0932(5) 0.054(2) Uani 0.371(3) 1 d D U P A 2
F7 F 0.73230(18) 0.52925(17) 0.99133(14) 0.0571(6) Uani 1 1 d . U . . .
F8 F 0.64437(19) 0.45768(13) 0.94486(13) 0.0517(6) Uani 1 1 d . U . . .
F9 F 0.57963(18) 0.53027(14) 1.03758(11) 0.0482(5) Uani 1 1 d . U . . .
F19 F 0.7944(4) 1.0118(3) 0.5781(2) 0.1218(16) Uani 1 1 d . U . . .
F20 F 0.8704(3) 0.9231(2) 0.5089(3) 0.1088(15) Uani 1 1 d . U . . .
F21 F 0.7413(3) 1.0031(3) 0.4798(3) 0.1255(18) Uani 1 1 d . U . . .
F22 F 0.4128(2) 0.8128(3) 0.62212(17) 0.0824(10) Uani 1 1 d . U . . .
F23 F 0.4921(2) 0.73818(17) 0.53539(18) 0.0693(8) Uani 1 1 d . U . . .
F24 F 0.4511(2) 0.87241(18) 0.51454(17) 0.0726(8) Uani 1 1 d . U . . .
C201 C 0.8102(2) 0.7667(2) 0.78892(17) 0.0321(6) Uani 1 1 d . . . . .
C202 C 0.8883(3) 0.7211(2) 0.82555(19) 0.0376(7) Uani 1 1 d . . . . .
H202 H 0.911846 0.662823 0.817071 0.045 Uiso 1 1 calc R U . . .
C203 C 0.9321(3) 0.7589(3) 0.8738(2) 0.0493(9) Uani 1 1 d D . . . .
C204 C 0.9009(3) 0.8441(3) 0.8869(2) 0.0541(10) Uani 1 1 d . . . . .
H204 H 0.931598 0.870075 0.919435 0.065 Uiso 1 1 calc R U . . .
C205 C 0.8238(3) 0.8905(3) 0.8514(2) 0.0468(9) Uani 1 1 d D . . . .
C206 C 0.7798(3) 0.8523(2) 0.80377(19) 0.0368(7) Uani 1 1 d . . . . .
H206 H 0.726946 0.885518 0.780231 0.044 Uiso 1 1 calc R U . . .
C207 C 1.0127(3) 0.7064(3) 0.9136(3) 0.0726(14) Uani 1 1 d D U . . .
C208 C 0.7869(3) 0.9829(3) 0.8647(2) 0.0674(12) Uani 1 1 d D U . . .
C209 C 0.6585(2) 0.6938(2) 0.80748(16) 0.0286(6) Uani 1 1 d . . . . .
C210 C 0.6782(2) 0.6231(2) 0.85858(17) 0.0292(6) Uani 1 1 d . . . . .
H210 H 0.739499 0.584762 0.850274 0.035 Uiso 1 1 calc R U . . .
C211 C 0.6115(2) 0.6070(2) 0.92091(17) 0.0310(6) Uani 1 1 d . . . . .
C212 C 0.5202(3) 0.6596(2) 0.93464(19) 0.0341(7) Uani 1 1 d . . . . .
H212 H 0.474227 0.648308 0.977018 0.041 Uiso 1 1 calc R U . . .
C213 C 0.4984(2) 0.7294(2) 0.88413(18) 0.0349(7) Uani 1 1 d D . . . .
C214 C 0.5664(2) 0.7464(2) 0.82294(18) 0.0324(7) Uani 1 1 d . . . . .
H214 H 0.549734 0.795716 0.790360 0.039 Uiso 1 1 calc R U . . .
C215 C 0.6407(3) 0.5320(2) 0.97393(19) 0.0374(7) Uani 1 1 d . . . . .
C216 C 0.4011(3) 0.7886(2) 0.8969(2) 0.0509(9) Uani 1 1 d D U . . .
C217 C 0.8129(2) 0.6356(2) 0.70354(16) 0.0305(6) Uani 1 1 d . . . . .
C218 C 0.9115(3) 0.6344(2) 0.67183(18) 0.0340(7) Uani 1 1 d . . . . .
H218 H 0.943032 0.680644 0.677567 0.041 Uiso 1 1 calc R U . . .
C219 C 0.9651(3) 0.5666(2) 0.63177(19) 0.0394(8) Uani 1 1 d D . . . .
C220 C 0.9225(3) 0.4990(2) 0.6218(2) 0.0436(8) Uani 1 1 d . . . . .
H220 H 0.959123 0.453236 0.594522 0.052 Uiso 1 1 calc R U . . .
C221 C 0.8251(3) 0.4985(2) 0.6523(2) 0.0448(8) Uani 1 1 d D . . . .
C222 C 0.7719(3) 0.5654(2) 0.69291(19) 0.0368(7) Uani 1 1 d . . . . .
H222 H 0.705307 0.563101 0.714047 0.044 Uiso 1 1 calc R U . . .
C223 C 1.0710(3) 0.5681(2) 0.6006(2) 0.0568(10) Uani 1 1 d D U . . .
C224 C 0.7789(3) 0.4246(3) 0.6435(3) 0.0759(14) Uani 1 1 d D U . . .
C225 C 0.7028(2) 0.7813(2) 0.67406(17) 0.0315(6) Uani 1 1 d . . . . .
C226 C 0.7546(3) 0.8423(2) 0.63388(18) 0.0352(7) Uani 1 1 d . . . . .
H226 H 0.815149 0.849605 0.648772 0.042 Uiso 1 1 calc R U . . .
C227 C 0.7203(3) 0.8927(2) 0.57262(19) 0.0400(8) Uani 1 1 d . . . . .
C228 C 0.6325(3) 0.8846(2) 0.54973(18) 0.0420(8) Uani 1 1 d . . . . .
H228 H 0.608235 0.919878 0.508901 0.050 Uiso 1 1 calc R U . . .
C229 C 0.5803(3) 0.8238(2) 0.58759(19) 0.0392(8) Uani 1 1 d . . . . .
C230 C 0.6157(3) 0.7726(2) 0.64763(18) 0.0345(7) Uani 1 1 d . . . . .
H230 H 0.579523 0.730211 0.671572 0.041 Uiso 1 1 calc R U . . .
C231 C 0.7800(4) 0.9562(3) 0.5332(2) 0.0532(10) Uani 1 1 d . . . . .
C232 C 0.4848(3) 0.8122(3) 0.5650(2) 0.0483(9) Uani 1 1 d . . . . .
B200 B 0.7465(3) 0.7191(2) 0.74262(19) 0.0294(7) Uani 1 1 d . . . . .
F1 F 0.9933(6) 0.6338(4) 0.9426(6) 0.108(3) Uani 0.562(9) 1 d D U P B 1
F2 F 1.0969(4) 0.6981(6) 0.8710(4) 0.104(3) Uani 0.562(9) 1 d D U P B 1
F3 F 1.0266(6) 0.7478(5) 0.9706(4) 0.111(3) Uani 0.562(9) 1 d D U P B 1
F4 F 0.6917(3) 1.0072(3) 0.8639(5) 0.0859(18) Uani 0.719(11) 1 d D U P C 1
F5 F 0.8319(4) 1.0342(3) 0.8144(3) 0.0921(18) Uani 0.719(11) 1 d D U P C 1
F6 F 0.8062(7) 1.0017(3) 0.9299(3) 0.110(2) Uani 0.719(11) 1 d D U P C 1
F10 F 0.3623(3) 0.8110(3) 0.8313(2) 0.0725(15) Uani 0.676(7) 1 d D U P D 1
F11 F 0.4074(3) 0.8614(3) 0.9180(4) 0.090(2) Uani 0.676(7) 1 d D U P D 1
F12 F 0.3315(3) 0.7549(3) 0.9372(3) 0.096(2) Uani 0.676(7) 1 d D U P D 1
F13 F 1.1267(3) 0.5723(4) 0.6505(2) 0.0943(16) Uani 0.831(7) 1 d D U P E 1
F14 F 1.0787(3) 0.6325(3) 0.5492(2) 0.0846(14) Uani 0.831(7) 1 d D U P E 1
F15 F 1.1123(3) 0.4993(3) 0.5642(3) 0.0940(16) Uani 0.831(7) 1 d D U P E 1
F16 F 0.6961(3) 0.4176(2) 0.6874(2) 0.0750(14) Uani 0.759(6) 1 d D U P F 1
F17 F 0.7408(3) 0.4379(3) 0.5739(2) 0.0879(15) Uani 0.759(6) 1 d D U P F 1
F18 F 0.8405(4) 0.3523(2) 0.6374(4) 0.0971(18) Uani 0.759(6) 1 d D U P F 1
F1A F 1.0972(5) 0.7339(6) 0.9032(6) 0.099(3) Uani 0.438(9) 1 d D U P B 2
F2A F 0.9884(6) 0.6944(8) 0.9856(3) 0.102(3) Uani 0.438(9) 1 d D U P B 2
F3A F 1.0403(7) 0.6258(4) 0.8922(6) 0.094(3) Uani 0.438(9) 1 d D U P B 2
F4A F 0.8486(8) 1.0142(6) 0.8977(9) 0.079(3) Uani 0.281(11) 1 d D U P C 2
F5A F 0.6996(7) 0.9957(6) 0.9060(8) 0.084(4) Uani 0.281(11) 1 d D U P C 2
F6A F 0.7755(14) 1.0308(5) 0.8018(5) 0.099(4) Uani 0.281(11) 1 d D U P C 2
F10A F 0.3804(6) 0.8057(6) 0.9707(3) 0.073(3) Uani 0.324(7) 1 d D U P D 2
F11A F 0.3249(4) 0.7580(6) 0.8880(7) 0.082(3) Uani 0.324(7) 1 d D U P D 2
F12A F 0.3976(7) 0.8637(4) 0.8635(6) 0.094(4) Uani 0.324(7) 1 d D U P D 2
F13A F 1.0876(10) 0.5818(14) 0.5286(4) 0.097(5) Uani 0.169(7) 1 d D U P E 2
F14A F 1.1313(7) 0.4961(7) 0.6181(11) 0.083(5) Uani 0.169(7) 1 d D U P E 2
F15A F 1.1084(8) 0.6277(9) 0.6280(10) 0.067(4) Uani 0.169(7) 1 d D U P E 2
F16A F 0.8341(9) 0.3671(6) 0.6013(7) 0.087(4) Uani 0.241(6) 1 d D U P F 2
F17A F 0.7762(11) 0.3770(6) 0.7145(5) 0.091(4) Uani 0.241(6) 1 d D U P F 2
F18A F 0.6879(6) 0.4387(8) 0.6315(9) 0.122(5) Uani 0.241(6) 1 d D U P F 2
Cl1 Cl 1.1423(9) 0.7691(8) 0.6714(7) 0.249(3) Uani 0.551(5) 1 d D U P G 1
Cl2 Cl 1.0692(4) 0.8428(3) 0.5439(4) 0.1519(16) Uani 0.551(5) 1 d D U P G 1
C90 C 1.2011(14) 0.7894(18) 0.5669(10) 0.183(4) Uani 0.551(5) 1 d D U P G 1
H90A H 1.249426 0.828970 0.559923 0.220 Uiso 0.551(5) 1 calc R U P G 1
H90B H 1.228973 0.736550 0.541905 0.220 Uiso 0.551(5) 1 calc R U P G 1
Cl1A Cl 1.1893(12) 0.7742(11) 0.6287(9) 0.249(3) Uani 0.449(5) 1 d D U P G 2
Cl2A Cl 1.1109(5) 0.8202(4) 0.4849(5) 0.1519(16) Uani 0.449(5) 1 d D U P G 2
C90A C 1.2318(17) 0.763(2) 0.5237(11) 0.183(4) Uani 0.449(5) 1 d D U P G 2
H90C H 1.249093 0.702190 0.512264 0.220 Uiso 0.449(5) 1 calc R U P G 2
H90D H 1.288612 0.792006 0.504826 0.220 Uiso 0.449(5) 1 calc R U P G 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 P2 2.2795(9) . ?
Ir1 P3 2.3075(8) . ?
Ir1 N20 2.109(3) . ?
Ir1 C4 2.026(3) . ?
Ir1 C15 2.056(3) . ?
P2 O26 1.663(3) . ?
P2 C28 1.828(4) . ?
P2 C38 1.828(3) . ?
P2 C38A 1.861(5) . ?
P3 O27 1.667(2) . ?
P3 C48 1.822(4) . ?
P3 C58 1.821(3) . ?
F35 C34 1.360(5) . ?
F36 C34 1.355(5) . ?
F37 C34 1.327(5) . ?
F55 C54 1.330(6) . ?
F56 C54 1.334(5) . ?
F57 C54 1.339(5) . ?
F65 C64 1.333(4) . ?
F66 C64 1.331(4) . ?
F67 C64 1.345(5) . ?
O26 C21 1.367(5) . ?
O27 C25 1.349(4) . ?
N20 C21 1.339(5) . ?
N20 C25 1.342(5) . ?
C4 C5 1.392(5) . ?
C4 C9 1.413(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(5) . ?
C9 C10 1.469(5) . ?
C10 C11 1.388(5) . ?
C10 C15 1.412(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(5) . ?
C21 C22 1.369(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(5) . ?
C28 C29 1.409(5) . ?
C28 C33 1.390(5) . ?
C29 C30 1.389(5) . ?
C29 C34 1.496(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.356(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(6) . ?
C33 H33 0.9500 . ?
C48 C49 1.413(5) . ?
C48 C53 1.398(5) . ?
C49 C50 1.380(6) . ?
C49 C54 1.510(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(5) . ?
C53 H53 0.9500 . ?
C58 C59 1.410(5) . ?
C58 C63 1.388(5) . ?
C59 C60 1.384(5) . ?
C59 C64 1.502(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.381(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.377(6) . ?
C63 H63 0.9500 . ?
F45 C44 1.336(6) . ?
F46 C44 1.344(6) . ?
F47 C44 1.340(6) . ?
C39 C38 1.3900 . ?
C39 C40 1.3900 . ?
C39 C44 1.523(8) . ?
C38 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
F45A C44A 1.338(7) . ?
F46A C44A 1.327(7) . ?
F47A C44A 1.337(7) . ?
C39A C40A 1.3900 . ?
C39A C38A 1.3900 . ?
C39A C44A 1.517(10) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C38A 1.3900 . ?
F7 C215 1.344(4) . ?
F8 C215 1.343(4) . ?
F9 C215 1.332(4) . ?
F19 C231 1.333(6) . ?
F20 C231 1.294(5) . ?
F21 C231 1.284(5) . ?
F22 C232 1.329(5) . ?
F23 C232 1.334(5) . ?
F24 C232 1.330(5) . ?
C201 C202 1.402(5) . ?
C201 C206 1.398(5) . ?
C201 B200 1.640(5) . ?
C202 H202 0.9500 . ?
C202 C203 1.386(5) . ?
C203 C204 1.385(6) . ?
C203 C207 1.498(6) . ?
C204 H204 0.9500 . ?
C204 C205 1.385(6) . ?
C205 C206 1.383(5) . ?
C205 C208 1.503(6) . ?
C206 H206 0.9500 . ?
C207 F1 1.283(6) . ?
C207 F2 1.293(6) . ?
C207 F3 1.346(5) . ?
C207 F1A 1.306(6) . ?
C207 F2A 1.310(6) . ?
C207 F3A 1.357(6) . ?
C208 F4 1.304(5) . ?
C208 F5 1.329(5) . ?
C208 F6 1.334(5) . ?
C208 F4A 1.312(6) . ?
C208 F5A 1.318(6) . ?
C208 F6A 1.324(6) . ?
C209 C210 1.401(4) . ?
C209 C214 1.397(4) . ?
C209 B200 1.643(5) . ?
C210 H210 0.9500 . ?
C210 C211 1.388(5) . ?
C211 C212 1.384(5) . ?
C211 C215 1.493(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.389(5) . ?
C213 C214 1.388(5) . ?
C213 C216 1.496(5) . ?
C214 H214 0.9500 . ?
C216 F10 1.371(5) . ?
C216 F11 1.287(5) . ?
C216 F12 1.288(5) . ?
C216 F10A 1.381(6) . ?
C216 F11A 1.282(6) . ?
C216 F12A 1.285(6) . ?
C217 C218 1.397(5) . ?
C217 C222 1.394(5) . ?
C217 B200 1.637(5) . ?
C218 H218 0.9500 . ?
C218 C219 1.401(5) . ?
C219 C220 1.366(6) . ?
C219 C223 1.494(6) . ?
C220 H220 0.9500 . ?
C220 C221 1.380(6) . ?
C221 C222 1.394(5) . ?
C221 C224 1.481(6) . ?
C222 H222 0.9500 . ?
C223 F13 1.293(5) . ?
C223 F14 1.328(5) . ?
C223 F15 1.336(5) . ?
C223 F13A 1.303(6) . ?
C223 F14A 1.329(6) . ?
C223 F15A 1.340(7) . ?
C224 F16 1.311(5) . ?
C224 F17 1.428(5) . ?
C224 F18 1.306(5) . ?
C224 F16A 1.316(6) . ?
C224 F17A 1.432(7) . ?
C224 F18A 1.285(7) . ?
C225 C226 1.400(5) . ?
C225 C230 1.399(5) . ?
C225 B200 1.631(5) . ?
C226 H226 0.9500 . ?
C226 C227 1.397(5) . ?
C227 C228 1.376(6) . ?
C227 C231 1.489(6) . ?
C228 H228 0.9500 . ?
C228 C229 1.386(6) . ?
C229 C230 1.391(5) . ?
C229 C232 1.491(6) . ?
C230 H230 0.9500 . ?
Cl1 C90 1.978(16) . ?
Cl2 C90 1.951(15) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
Cl1A C90A 1.938(16) . ?
Cl2A C90A 1.945(15) . ?
C90A H90C 0.9900 . ?
C90A H90D 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
P2 Ir1 P3 160.17(3) . . ?
N20 Ir1 P2 80.35(8) . . ?
N20 Ir1 P3 79.84(8) . . ?
C4 Ir1 P2 93.48(10) . . ?
C4 Ir1 P3 88.44(10) . . ?
C4 Ir1 N20 93.37(12) . . ?
C4 Ir1 C15 81.48(13) . . ?
C15 Ir1 P2 102.08(9) . . ?
C15 Ir1 P3 97.72(9) . . ?
C15 Ir1 N20 174.40(11) . . ?
O26 P2 Ir1 101.52(10) . . ?
O26 P2 C28 100.39(15) . . ?
O26 P2 C38 109.24(17) . . ?
O26 P2 C38A 95.2(2) . . ?
C28 P2 Ir1 120.93(12) . . ?
C28 P2 C38A 109.3(3) . . ?
C38 P2 Ir1 120.01(14) . . ?
C38 P2 C28 102.7(2) . . ?
C38A P2 Ir1 122.3(3) . . ?
O27 P3 Ir1 100.57(9) . . ?
O27 P3 C48 100.56(14) . . ?
O27 P3 C58 99.76(14) . . ?
C48 P3 Ir1 117.66(12) . . ?
C58 P3 Ir1 120.12(11) . . ?
C58 P3 C48 112.82(16) . . ?
C21 O26 P2 120.7(2) . . ?
C25 O27 P3 121.1(2) . . ?
C21 N20 Ir1 120.2(2) . . ?
C21 N20 C25 119.2(3) . . ?
C25 N20 Ir1 120.1(2) . . ?
C5 C4 Ir1 125.5(3) . . ?
C5 C4 C9 120.4(3) . . ?
C9 C4 Ir1 114.2(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C10 115.2(3) . . ?
C8 C9 C4 118.6(3) . . ?
C8 C9 C10 126.0(3) . . ?
C11 C10 C9 124.9(3) . . ?
C11 C10 C15 120.3(3) . . ?
C15 C10 C9 114.8(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 Ir1 113.5(2) . . ?
C14 C15 Ir1 127.8(3) . . ?
C14 C15 C10 118.7(3) . . ?
O26 C21 C22 120.9(3) . . ?
N20 C21 O26 116.8(3) . . ?
N20 C21 C22 122.3(4) . . ?
C21 C22 H22 121.2 . . ?
C21 C22 C23 117.6(4) . . ?
C23 C22 H22 121.2 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 121.5 . . ?
C25 C24 C23 117.1(4) . . ?
C25 C24 H24 121.5 . . ?
O27 C25 C24 120.2(3) . . ?
N20 C25 O27 117.3(3) . . ?
N20 C25 C24 122.5(3) . . ?
C29 C28 P2 123.8(3) . . ?
C33 C28 P2 118.6(3) . . ?
C33 C28 C29 117.6(3) . . ?
C28 C29 C34 121.7(3) . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 C34 118.1(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.4 . . ?
C32 C33 C28 121.3(4) . . ?
C32 C33 H33 119.4 . . ?
F35 C34 C29 112.9(3) . . ?
F36 C34 F35 102.9(3) . . ?
F36 C34 C29 112.4(4) . . ?
F37 C34 F35 108.1(4) . . ?
F37 C34 F36 106.2(3) . . ?
F37 C34 C29 113.6(4) . . ?
C49 C48 P3 127.3(3) . . ?
C53 C48 P3 113.9(3) . . ?
C53 C48 C49 118.6(3) . . ?
C48 C49 C54 124.7(4) . . ?
C50 C49 C48 118.9(4) . . ?
C50 C49 C54 116.3(4) . . ?
C49 C50 H50 119.2 . . ?
C49 C50 C51 121.6(4) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.4(4) . . ?
C53 C52 H52 120.3 . . ?
C48 C53 H53 119.3 . . ?
C52 C53 C48 121.5(3) . . ?
C52 C53 H53 119.3 . . ?
F55 C54 F56 107.0(4) . . ?
F55 C54 F57 107.0(4) . . ?
F55 C54 C49 112.0(4) . . ?
F56 C54 F57 106.1(4) . . ?
F56 C54 C49 113.5(3) . . ?
F57 C54 C49 111.0(4) . . ?
C59 C58 P3 126.0(3) . . ?
C63 C58 P3 115.6(3) . . ?
C63 C58 C59 118.0(3) . . ?
C58 C59 C64 122.6(3) . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 C64 117.5(3) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 120.9(4) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.5(4) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(4) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 119.3 . . ?
C62 C63 C58 121.5(4) . . ?
C62 C63 H63 119.3 . . ?
F65 C64 F67 105.8(3) . . ?
F65 C64 C59 112.7(3) . . ?
F66 C64 F65 106.7(3) . . ?
F66 C64 F67 106.5(3) . . ?
F66 C64 C59 112.6(3) . . ?
F67 C64 C59 112.0(3) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C44 123.0(3) . . ?
C40 C39 C44 117.0(3) . . ?
C39 C38 P2 129.8(2) . . ?
C39 C38 C43 120.0 . . ?
C43 C38 P2 110.1(2) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
F45 C44 F46 106.3(6) . . ?
F45 C44 F47 106.7(5) . . ?
F45 C44 C39 112.1(5) . . ?
F46 C44 C39 113.1(5) . . ?
F47 C44 F46 105.6(5) . . ?
F47 C44 C39 112.5(5) . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A C44A 113.9(5) . . ?
C38A C39A C44A 125.9(5) . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C38A C43A H43A 120.0 . . ?
C39A C38A P2 123.0(4) . . ?
C43A C38A P2 116.8(4) . . ?
C43A C38A C39A 120.0 . . ?
F45A C44A C39A 111.9(6) . . ?
F46A C44A F45A 106.9(6) . . ?
F46A C44A F47A 106.2(6) . . ?
F46A C44A C39A 112.6(6) . . ?
F47A C44A F45A 106.6(6) . . ?
F47A C44A C39A 112.3(6) . . ?
C202 C201 B200 121.9(3) . . ?
C206 C201 C202 115.9(3) . . ?
C206 C201 B200 121.5(3) . . ?
C201 C202 H202 119.1 . . ?
C203 C202 C201 121.8(4) . . ?
C203 C202 H202 119.1 . . ?
C202 C203 C207 119.5(4) . . ?
C204 C203 C202 120.9(4) . . ?
C204 C203 C207 119.5(3) . . ?
C203 C204 H204 120.8 . . ?
C205 C204 C203 118.4(4) . . ?
C205 C204 H204 120.8 . . ?
C204 C205 C208 120.1(3) . . ?
C206 C205 C204 120.4(4) . . ?
C206 C205 C208 119.5(4) . . ?
C201 C206 H206 118.7 . . ?
C205 C206 C201 122.6(3) . . ?
C205 C206 H206 118.7 . . ?
F1 C207 C203 114.0(4) . . ?
F1 C207 F2 111.5(5) . . ?
F1 C207 F3 105.6(5) . . ?
F2 C207 C203 110.9(4) . . ?
F2 C207 F3 104.7(5) . . ?
F3 C207 C203 109.6(4) . . ?
F1A C207 C203 115.8(5) . . ?
F1A C207 F2A 106.8(5) . . ?
F1A C207 F3A 102.1(5) . . ?
F2A C207 C203 114.3(5) . . ?
F2A C207 F3A 103.0(5) . . ?
F3A C207 C203 113.4(4) . . ?
F4 C208 C205 114.1(4) . . ?
F4 C208 F5 106.9(4) . . ?
F4 C208 F6 106.5(5) . . ?
F5 C208 C205 111.7(4) . . ?
F5 C208 F6 104.9(4) . . ?
F6 C208 C205 112.2(4) . . ?
F4A C208 C205 111.9(5) . . ?
F4A C208 F5A 107.3(6) . . ?
F4A C208 F6A 107.0(6) . . ?
F5A C208 C205 112.8(5) . . ?
F5A C208 F6A 105.7(6) . . ?
F6A C208 C205 111.8(5) . . ?
C210 C209 B200 120.4(3) . . ?
C214 C209 C210 115.5(3) . . ?
C214 C209 B200 123.4(3) . . ?
C209 C210 H210 118.8 . . ?
C211 C210 C209 122.3(3) . . ?
C211 C210 H210 118.8 . . ?
C210 C211 C215 118.5(3) . . ?
C212 C211 C210 121.2(3) . . ?
C212 C211 C215 120.3(3) . . ?
C211 C212 H212 121.2 . . ?
C211 C212 C213 117.5(3) . . ?
C213 C212 H212 121.2 . . ?
C212 C213 C216 119.5(3) . . ?
C214 C213 C212 121.1(3) . . ?
C214 C213 C216 119.3(3) . . ?
C209 C214 H214 118.8 . . ?
C213 C214 C209 122.4(3) . . ?
C213 C214 H214 118.8 . . ?
F7 C215 C211 111.7(3) . . ?
F8 C215 F7 105.2(3) . . ?
F8 C215 C211 112.0(3) . . ?
F9 C215 F7 107.1(3) . . ?
F9 C215 F8 106.4(3) . . ?
F9 C215 C211 113.8(3) . . ?
F10 C216 C213 110.2(3) . . ?
F11 C216 C213 114.2(3) . . ?
F11 C216 F10 102.6(4) . . ?
F11 C216 F12 112.2(4) . . ?
F12 C216 C213 114.5(3) . . ?
F12 C216 F10 101.6(4) . . ?
F10A C216 C213 109.8(4) . . ?
F11A C216 C213 115.4(4) . . ?
F11A C216 F10A 101.7(5) . . ?
F11A C216 F12A 110.0(5) . . ?
F12A C216 C213 115.9(4) . . ?
F12A C216 F10A 102.3(5) . . ?
C218 C217 B200 121.8(3) . . ?
C222 C217 C218 115.8(3) . . ?
C222 C217 B200 122.0(3) . . ?
C217 C218 H218 119.1 . . ?
C217 C218 C219 121.7(3) . . ?
C219 C218 H218 119.1 . . ?
C218 C219 C223 119.2(3) . . ?
C220 C219 C218 121.1(3) . . ?
C220 C219 C223 119.7(3) . . ?
C219 C220 H220 120.7 . . ?
C219 C220 C221 118.5(3) . . ?
C221 C220 H220 120.7 . . ?
C220 C221 C222 120.6(4) . . ?
C220 C221 C224 119.0(3) . . ?
C222 C221 C224 120.4(3) . . ?
C217 C222 C221 122.3(3) . . ?
C217 C222 H222 118.8 . . ?
C221 C222 H222 118.8 . . ?
F13 C223 C219 113.4(3) . . ?
F13 C223 F14 108.9(4) . . ?
F13 C223 F15 106.9(4) . . ?
F14 C223 C219 111.3(3) . . ?
F14 C223 F15 103.5(4) . . ?
F15 C223 C219 112.3(3) . . ?
F13A C223 C219 115.1(6) . . ?
F13A C223 F14A 106.3(6) . . ?
F13A C223 F15A 105.7(6) . . ?
F14A C223 C219 112.7(5) . . ?
F14A C223 F15A 103.4(6) . . ?
F15A C223 C219 112.7(5) . . ?
F16 C224 C221 116.2(3) . . ?
F16 C224 F17 98.7(4) . . ?
F17 C224 C221 108.6(4) . . ?
F18 C224 C221 115.0(4) . . ?
F18 C224 F16 113.4(5) . . ?
F18 C224 F17 102.5(4) . . ?
F16A C224 C221 115.3(6) . . ?
F16A C224 F17A 100.4(6) . . ?
F17A C224 C221 104.8(5) . . ?
F18A C224 C221 118.4(6) . . ?
F18A C224 F16A 111.8(6) . . ?
F18A C224 F17A 103.3(6) . . ?
C226 C225 B200 121.9(3) . . ?
C230 C225 C226 115.5(3) . . ?
C230 C225 B200 122.4(3) . . ?
C225 C226 H226 118.9 . . ?
C227 C226 C225 122.3(3) . . ?
C227 C226 H226 118.9 . . ?
C226 C227 C231 118.7(4) . . ?
C228 C227 C226 120.7(4) . . ?
C228 C227 C231 120.6(3) . . ?
C227 C228 H228 120.8 . . ?
C227 C228 C229 118.5(3) . . ?
C229 C228 H228 120.8 . . ?
C228 C229 C230 120.6(4) . . ?
C228 C229 C232 120.7(3) . . ?
C230 C229 C232 118.7(4) . . ?
C225 C230 H230 118.8 . . ?
C229 C230 C225 122.4(3) . . ?
C229 C230 H230 118.8 . . ?
F19 C231 C227 112.4(4) . . ?
F20 C231 F19 101.5(5) . . ?
F20 C231 C227 113.7(3) . . ?
F21 C231 F19 104.3(4) . . ?
F21 C231 F20 108.7(4) . . ?
F21 C231 C227 115.1(4) . . ?
F22 C232 F23 106.0(4) . . ?
F22 C232 F24 106.4(4) . . ?
F22 C232 C229 112.3(3) . . ?
F23 C232 C229 112.6(3) . . ?
F24 C232 F23 105.8(3) . . ?
F24 C232 C229 113.2(4) . . ?
C201 B200 C209 102.0(2) . . ?
C217 B200 C201 113.1(3) . . ?
C217 B200 C209 112.5(3) . . ?
C225 B200 C201 112.2(3) . . ?
C225 B200 C209 112.7(3) . . ?
C225 B200 C217 104.6(2) . . ?
Cl1 C90 H90A 113.9 . . ?
Cl1 C90 H90B 113.9 . . ?
Cl2 C90 Cl1 88.5(10) . . ?
Cl2 C90 H90A 113.9 . . ?
Cl2 C90 H90B 113.9 . . ?
H90A C90 H90B 111.1 . . ?
Cl1A C90A Cl2A 99.4(14) . . ?
Cl1A C90A H90C 111.9 . . ?
Cl1A C90A H90D 111.9 . . ?
Cl2A C90A H90C 111.9 . . ?
Cl2A C90A H90D 111.9 . . ?
H90C C90A H90D 109.6 . . ?

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 P2 O26 C21 -6.8(3) . . . . ?
Ir1 P2 C28 C29 -32.7(4) . . . . ?
Ir1 P2 C28 C33 145.8(3) . . . . ?
Ir1 P2 C38 C39 135.4(3) . . . . ?
Ir1 P2 C38 C43 -47.2(3) . . . . ?
Ir1 P2 C38A C39A -74.8(5) . . . . ?
Ir1 P2 C38A C43A 100.0(4) . . . . ?
Ir1 P3 O27 C25 -9.9(3) . . . . ?
Ir1 P3 C48 C49 145.6(3) . . . . ?
Ir1 P3 C48 C53 -29.2(3) . . . . ?
Ir1 P3 C58 C59 92.8(3) . . . . ?
Ir1 P3 C58 C63 -81.1(3) . . . . ?
Ir1 N20 C21 O26 -5.1(4) . . . . ?
Ir1 N20 C21 C22 174.1(3) . . . . ?
Ir1 N20 C25 O27 4.1(4) . . . . ?
Ir1 N20 C25 C24 -174.2(2) . . . . ?
Ir1 C4 C5 C6 -177.2(3) . . . . ?
Ir1 C4 C9 C8 176.6(3) . . . . ?
Ir1 C4 C9 C10 -6.7(4) . . . . ?
P2 O26 C21 N20 8.3(4) . . . . ?
P2 O26 C21 C22 -170.9(3) . . . . ?
P2 C28 C29 C30 -179.9(3) . . . . ?
P2 C28 C29 C34 -1.9(5) . . . . ?
P2 C28 C33 C32 -179.9(3) . . . . ?
P2 C38 C43 C42 -177.7(3) . . . . ?
P3 O27 C25 N20 5.0(4) . . . . ?
P3 O27 C25 C24 -176.7(2) . . . . ?
P3 C48 C49 C50 -173.6(3) . . . . ?
P3 C48 C49 C54 3.6(6) . . . . ?
P3 C48 C53 C52 175.1(3) . . . . ?
P3 C58 C59 C60 -174.0(3) . . . . ?
P3 C58 C59 C64 8.5(5) . . . . ?
P3 C58 C63 C62 173.9(4) . . . . ?
O26 P2 C28 C29 77.6(3) . . . . ?
O26 P2 C28 C33 -104.0(3) . . . . ?
O26 P2 C38 C39 18.9(4) . . . . ?
O26 P2 C38 C43 -163.7(2) . . . . ?
O26 P2 C38A C39A 178.1(5) . . . . ?
O26 P2 C38A C43A -7.2(4) . . . . ?
O26 C21 C22 C23 178.3(3) . . . . ?
O27 P3 C48 C49 37.6(4) . . . . ?
O27 P3 C48 C53 -137.2(3) . . . . ?
O27 P3 C58 C59 -158.9(3) . . . . ?
O27 P3 C58 C63 27.3(3) . . . . ?
N20 C21 C22 C23 -0.9(6) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C4 C9 C10 C11 -177.0(3) . . . . ?
C4 C9 C10 C15 0.3(4) . . . . ?
C5 C4 C9 C8 -3.0(5) . . . . ?
C5 C4 C9 C10 173.6(3) . . . . ?
C5 C6 C7 C8 -1.9(7) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C7 C8 C9 C4 1.2(6) . . . . ?
C7 C8 C9 C10 -175.0(4) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C8 C9 C10 C15 176.6(3) . . . . ?
C9 C4 C5 C6 2.4(6) . . . . ?
C9 C10 C11 C12 176.3(3) . . . . ?
C9 C10 C15 Ir1 6.2(4) . . . . ?
C9 C10 C15 C14 -175.6(3) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C10 C15 Ir1 -176.4(3) . . . . ?
C11 C10 C15 C14 1.8(5) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 Ir1 176.4(3) . . . . ?
C13 C14 C15 C10 -1.5(5) . . . . ?
C15 C10 C11 C12 -0.8(5) . . . . ?
C21 N20 C25 O27 176.4(3) . . . . ?
C21 N20 C25 C24 -1.9(5) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 O27 -177.2(3) . . . . ?
C23 C24 C25 N20 1.0(5) . . . . ?
C25 N20 C21 O26 -177.4(3) . . . . ?
C25 N20 C21 C22 1.8(5) . . . . ?
C28 P2 O26 C21 -131.6(3) . . . . ?
C28 P2 C38 C39 -87.0(3) . . . . ?
C28 P2 C38 C43 90.4(2) . . . . ?
C28 P2 C38A C39A 75.1(5) . . . . ?
C28 P2 C38A C43A -110.1(4) . . . . ?
C28 C29 C30 C31 -0.6(6) . . . . ?
C28 C29 C34 F35 56.9(5) . . . . ?
C28 C29 C34 F36 -59.0(5) . . . . ?
C28 C29 C34 F37 -179.6(4) . . . . ?
C29 C28 C33 C32 -1.3(6) . . . . ?
C29 C30 C31 C32 -0.7(7) . . . . ?
C30 C29 C34 F35 -125.0(4) . . . . ?
C30 C29 C34 F36 119.1(4) . . . . ?
C30 C29 C34 F37 -1.5(6) . . . . ?
C30 C31 C32 C33 1.0(7) . . . . ?
C31 C32 C33 C28 0.0(7) . . . . ?
C33 C28 C29 C30 1.6(5) . . . . ?
C33 C28 C29 C34 179.6(4) . . . . ?
C34 C29 C30 C31 -178.7(4) . . . . ?
C48 P3 O27 C25 111.2(3) . . . . ?
C48 P3 C58 C59 -53.0(3) . . . . ?
C48 P3 C58 C63 133.2(3) . . . . ?
C48 C49 C50 C51 -1.1(7) . . . . ?
C48 C49 C54 F55 -89.5(5) . . . . ?
C48 C49 C54 F56 31.8(6) . . . . ?
C48 C49 C54 F57 151.1(4) . . . . ?
C49 C48 C53 C52 -0.2(5) . . . . ?
C49 C50 C51 C52 0.4(8) . . . . ?
C50 C49 C54 F55 87.8(5) . . . . ?
C50 C49 C54 F56 -151.0(4) . . . . ?
C50 C49 C54 F57 -31.6(6) . . . . ?
C50 C51 C52 C53 0.5(7) . . . . ?
C51 C52 C53 C48 -0.6(6) . . . . ?
C53 C48 C49 C50 1.0(6) . . . . ?
C53 C48 C49 C54 178.1(4) . . . . ?
C54 C49 C50 C51 -178.5(5) . . . . ?
C58 P3 O27 C25 -133.2(3) . . . . ?
C58 P3 C48 C49 -67.8(4) . . . . ?
C58 P3 C48 C53 117.4(3) . . . . ?
C58 C59 C60 C61 0.8(6) . . . . ?
C58 C59 C64 F65 -41.3(5) . . . . ?
C58 C59 C64 F66 -162.0(3) . . . . ?
C58 C59 C64 F67 77.9(4) . . . . ?
C59 C58 C63 C62 -0.4(6) . . . . ?
C59 C60 C61 C62 -0.6(7) . . . . ?
C60 C59 C64 F65 141.2(4) . . . . ?
C60 C59 C64 F66 20.5(5) . . . . ?
C60 C59 C64 F67 -99.6(4) . . . . ?
C60 C61 C62 C63 -0.1(8) . . . . ?
C61 C62 C63 C58 0.7(7) . . . . ?
C63 C58 C59 C60 -0.3(5) . . . . ?
C63 C58 C59 C64 -177.8(3) . . . . ?
C64 C59 C60 C61 178.4(4) . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C38 P2 O26 C21 120.9(3) . . . . ?
C38 P2 C28 C29 -169.8(3) . . . . ?
C38 P2 C28 C33 8.7(3) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 C44 F45 -72.5(5) . . . . ?
C38 C39 C44 F46 47.7(6) . . . . ?
C38 C39 C44 F47 167.3(4) . . . . ?
C38 C43 C42 C41 0.0 . . . . ?
C43 C42 C41 C40 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C40 C39 C38 P2 177.2(4) . . . . ?
C40 C39 C38 C43 0.0 . . . . ?
C40 C39 C44 F45 110.8(5) . . . . ?
C40 C39 C44 F46 -129.1(4) . . . . ?
C40 C39 C44 F47 -9.5(6) . . . . ?
C44 C39 C38 P2 0.5(5) . . . . ?
C44 C39 C38 C43 -176.7(5) . . . . ?
C44 C39 C40 C41 176.9(4) . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C39A C38A P2 174.6(7) . . . . ?
C40A C39A C38A C43A 0.0 . . . . ?
C40A C39A C44A F45A -59.4(7) . . . . ?
C40A C39A C44A F46A -179.8(5) . . . . ?
C40A C39A C44A F47A 60.3(7) . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C38A 0.0 . . . . ?
C42A C43A C38A P2 -174.9(7) . . . . ?
C42A C43A C38A C39A 0.0 . . . . ?
C38A P2 O26 C21 117.7(4) . . . . ?
C38A P2 C28 C29 176.9(4) . . . . ?
C38A P2 C28 C33 -4.7(4) . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C38A C39A C44A F45A 125.7(7) . . . . ?
C38A C39A C44A F46A 5.4(8) . . . . ?
C38A C39A C44A F47A -114.5(7) . . . . ?
C44A C39A C40A C41A -175.2(6) . . . . ?
C44A C39A C38A P2 -10.8(8) . . . . ?
C44A C39A C38A C43A 174.5(7) . . . . ?
C201 C202 C203 C204 -0.9(6) . . . . ?
C201 C202 C203 C207 177.7(3) . . . . ?
C202 C201 C206 C205 0.2(5) . . . . ?
C202 C201 B200 C209 88.2(3) . . . . ?
C202 C201 B200 C217 -32.9(4) . . . . ?
C202 C201 B200 C225 -151.0(3) . . . . ?
C202 C203 C204 C205 0.9(6) . . . . ?
C202 C203 C207 F1 -46.0(7) . . . . ?
C202 C203 C207 F2 80.7(7) . . . . ?
C202 C203 C207 F3 -164.2(6) . . . . ?
C202 C203 C207 F1A 122.8(7) . . . . ?
C202 C203 C207 F2A -112.5(8) . . . . ?
C202 C203 C207 F3A 5.2(8) . . . . ?
C203 C204 C205 C206 -0.3(6) . . . . ?
C203 C204 C205 C208 179.3(4) . . . . ?
C204 C203 C207 F1 132.6(7) . . . . ?
C204 C203 C207 F2 -100.6(7) . . . . ?
C204 C203 C207 F3 14.5(7) . . . . ?
C204 C203 C207 F1A -58.5(8) . . . . ?
C204 C203 C207 F2A 66.2(8) . . . . ?
C204 C203 C207 F3A -176.1(7) . . . . ?
C204 C205 C206 C201 -0.2(6) . . . . ?
C204 C205 C208 F4 -145.5(5) . . . . ?
C204 C205 C208 F5 93.1(5) . . . . ?
C204 C205 C208 F6 -24.3(7) . . . . ?
C204 C205 C208 F4A 14.0(9) . . . . ?
C204 C205 C208 F5A -107.2(9) . . . . ?
C204 C205 C208 F6A 133.9(10) . . . . ?
C206 C201 C202 C203 0.4(5) . . . . ?
C206 C201 B200 C209 -81.6(3) . . . . ?
C206 C201 B200 C217 157.3(3) . . . . ?
C206 C201 B200 C225 39.3(4) . . . . ?
C206 C205 C208 F4 34.1(6) . . . . ?
C206 C205 C208 F5 -87.2(5) . . . . ?
C206 C205 C208 F6 155.4(6) . . . . ?
C206 C205 C208 F4A -166.3(8) . . . . ?
C206 C205 C208 F5A 72.5(9) . . . . ?
C206 C205 C208 F6A -46.4(10) . . . . ?
C207 C203 C204 C205 -177.8(4) . . . . ?
C208 C205 C206 C201 -179.9(3) . . . . ?
C209 C210 C211 C212 1.6(5) . . . . ?
C209 C210 C211 C215 -177.5(3) . . . . ?
C210 C209 C214 C213 -0.8(5) . . . . ?
C210 C209 B200 C201 -78.3(3) . . . . ?
C210 C209 B200 C217 43.3(4) . . . . ?
C210 C209 B200 C225 161.3(3) . . . . ?
C210 C211 C212 C213 -0.6(5) . . . . ?
C210 C211 C215 F7 47.8(4) . . . . ?
C210 C211 C215 F8 -70.0(4) . . . . ?
C210 C211 C215 F9 169.2(3) . . . . ?
C211 C212 C213 C214 -1.1(5) . . . . ?
C211 C212 C213 C216 -179.4(3) . . . . ?
C212 C211 C215 F7 -131.3(3) . . . . ?
C212 C211 C215 F8 110.9(4) . . . . ?
C212 C211 C215 F9 -9.9(5) . . . . ?
C212 C213 C214 C209 1.8(5) . . . . ?
C212 C213 C216 F10 -138.2(4) . . . . ?
C212 C213 C216 F11 107.0(5) . . . . ?
C212 C213 C216 F12 -24.4(6) . . . . ?
C212 C213 C216 F10A 43.7(6) . . . . ?
C212 C213 C216 F11A -70.5(7) . . . . ?
C212 C213 C216 F12A 158.9(8) . . . . ?
C214 C209 C210 C211 -0.9(5) . . . . ?
C214 C209 B200 C201 91.5(3) . . . . ?
C214 C209 B200 C217 -146.9(3) . . . . ?
C214 C209 B200 C225 -28.9(4) . . . . ?
C214 C213 C216 F10 43.3(5) . . . . ?
C214 C213 C216 F11 -71.5(5) . . . . ?
C214 C213 C216 F12 157.2(5) . . . . ?
C214 C213 C216 F10A -134.7(6) . . . . ?
C214 C213 C216 F11A 111.1(7) . . . . ?
C214 C213 C216 F12A -19.5(8) . . . . ?
C215 C211 C212 C213 178.5(3) . . . . ?
C216 C213 C214 C209 -179.8(3) . . . . ?
C217 C218 C219 C220 0.3(5) . . . . ?
C217 C218 C219 C223 -178.7(3) . . . . ?
C218 C217 C222 C221 -0.8(5) . . . . ?
C218 C217 B200 C201 -37.9(4) . . . . ?
C218 C217 B200 C209 -152.9(3) . . . . ?
C218 C217 B200 C225 84.5(4) . . . . ?
C218 C219 C220 C221 -0.1(6) . . . . ?
C218 C219 C223 F13 58.4(5) . . . . ?
C218 C219 C223 F14 -64.7(5) . . . . ?
C218 C219 C223 F15 179.8(4) . . . . ?
C218 C219 C223 F13A -108.7(11) . . . . ?
C218 C219 C223 F14A 129.2(11) . . . . ?
C218 C219 C223 F15A 12.7(10) . . . . ?
C219 C220 C221 C222 -0.5(6) . . . . ?
C219 C220 C221 C224 -178.5(4) . . . . ?
C220 C219 C223 F13 -120.6(5) . . . . ?
C220 C219 C223 F14 116.3(4) . . . . ?
C220 C219 C223 F15 0.7(5) . . . . ?
C220 C219 C223 F13A 72.3(11) . . . . ?
C220 C219 C223 F14A -49.8(11) . . . . ?
C220 C219 C223 F15A -166.4(10) . . . . ?
C220 C221 C222 C217 1.1(6) . . . . ?
C220 C221 C224 F16 164.4(4) . . . . ?
C220 C221 C224 F17 -85.4(5) . . . . ?
C220 C221 C224 F18 28.7(6) . . . . ?
C220 C221 C224 F16A -5.0(9) . . . . ?
C220 C221 C224 F17A 104.4(7) . . . . ?
C220 C221 C224 F18A -141.2(9) . . . . ?
C222 C217 C218 C219 0.2(5) . . . . ?
C222 C217 B200 C201 149.1(3) . . . . ?
C222 C217 B200 C209 34.1(4) . . . . ?
C222 C217 B200 C225 -88.6(4) . . . . ?
C222 C221 C224 F16 -13.5(6) . . . . ?
C222 C221 C224 F17 96.6(4) . . . . ?
C222 C221 C224 F18 -149.3(5) . . . . ?
C222 C221 C224 F16A 177.0(8) . . . . ?
C222 C221 C224 F17A -73.6(7) . . . . ?
C222 C221 C224 F18A 40.8(9) . . . . ?
C223 C219 C220 C221 178.9(3) . . . . ?
C224 C221 C222 C217 179.0(3) . . . . ?
C225 C226 C227 C228 0.6(5) . . . . ?
C225 C226 C227 C231 179.8(3) . . . . ?
C226 C225 C230 C229 -2.9(5) . . . . ?
C226 C225 B200 C201 33.8(4) . . . . ?
C226 C225 B200 C209 148.2(3) . . . . ?
C226 C225 B200 C217 -89.2(3) . . . . ?
C226 C227 C228 C229 -1.7(5) . . . . ?
C226 C227 C231 F19 -57.5(5) . . . . ?
C226 C227 C231 F20 57.1(6) . . . . ?
C226 C227 C231 F21 -176.6(4) . . . . ?
C227 C228 C229 C230 0.4(5) . . . . ?
C227 C228 C229 C232 -179.9(3) . . . . ?
C228 C227 C231 F19 121.7(5) . . . . ?
C228 C227 C231 F20 -123.7(5) . . . . ?
C228 C227 C231 F21 2.6(6) . . . . ?
C228 C229 C230 C225 2.0(5) . . . . ?
C228 C229 C232 F22 -129.5(4) . . . . ?
C228 C229 C232 F23 110.9(4) . . . . ?
C228 C229 C232 F24 -9.0(5) . . . . ?
C230 C225 C226 C227 1.6(5) . . . . ?
C230 C225 B200 C201 -151.6(3) . . . . ?
C230 C225 B200 C209 -37.2(4) . . . . ?
C230 C225 B200 C217 85.4(4) . . . . ?
C230 C229 C232 F22 50.2(5) . . . . ?
C230 C229 C232 F23 -69.4(5) . . . . ?
C230 C229 C232 F24 170.7(3) . . . . ?
C231 C227 C228 C229 179.1(3) . . . . ?
C232 C229 C230 C225 -177.7(3) . . . . ?
B200 C201 C202 C203 -170.0(3) . . . . ?
B200 C201 C206 C205 170.6(3) . . . . ?
B200 C209 C210 C211 169.7(3) . . . . ?
B200 C209 C214 C213 -171.1(3) . . . . ?
B200 C217 C218 C219 -173.3(3) . . . . ?
B200 C217 C222 C221 172.6(3) . . . . ?
B200 C225 C226 C227 176.5(3) . . . . ?
B200 C225 C230 C229 -177.8(3) . . . . ?

_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 4.072
_oxdiff_exptl_absorpt_empirical_full_min 0.740
####################################################################### 
# 
# 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_0671abc22s
_database_code_depnum_ccdc_archive 'CCDC 2217139'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

#====================================================================
# [Ir(PONOP-F)(biph)(CO)][BArF4].2CH2Cl2
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0671abc22s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note   
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0671abc22s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        16% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0671abc22s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  4  )       100% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2022-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         
'C46 H27 F12 Ir N O3 P2, C H2 Cl2, C32 H12 B F24'
_chemical_formula_sum            'C79 H41 B Cl2 F36 Ir N O3 P2'
_chemical_formula_weight         2071.98
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.31679(12)
_cell_length_b                   16.58920(16)
_cell_length_c                   18.86855(17)
_cell_angle_alpha                78.4747(8)
_cell_angle_beta                 78.8231(8)
_cell_angle_gamma                75.6702(8)
_cell_volume                     3911.18(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    55982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5530
_cell_measurement_theta_min      2.7190
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    5.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0226
-1 -1 0 0.0277
0 0 -1 0.0469
0 0 1 0.0637
6 6 -4 0.0354
-6 -6 4 0.0485
-4 8 0 0.1406
4 -8 0 0.1459

_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2/hexane at 293 K'
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.05
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
0.9989 0.9990 0.0004 0.0405 0.0223 0.1294
-0.9989 -0.9990 -0.0004 -0.0405 -0.0223 -0.1294
-0.0000 0.0002 -0.9995 -0.0656 -0.0245 0.0468
0.0000 -0.0002 0.9995 0.0656 0.0245 -0.0468
6.4217 6.0005 -3.9890 -0.0197 0.0753 0.9970
-6.4134 -6.0164 3.9885 0.0190 -0.0734 -0.9971
-3.9519 8.0509 0.1370 0.3656 -0.9251 0.1022
3.9448 -8.0572 -0.1327 -0.3656 0.9250 -0.1032

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76080
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.075
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         6.374
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -14.00   1.00    1.00    -  -41.82 -57.00 150.00  100
  2  ω    -66.00  33.00   1.00    1.00    -  -41.82  37.00  60.00   99
  3  ω    -87.00  -6.00   1.00    1.00    -  -41.82 125.00  60.00   81
  4  ω   -116.00 -17.00   1.00    1.00    -  -41.82 -37.00-120.00   99
  5  ω     10.00  36.00   1.00    1.00    -   41.82  74.00  13.64   26
  6  ω      8.00  42.00   1.00    1.00    -   41.82  81.00 -82.07   34
  7  ω      7.00  33.00   1.00    1.00    -   41.82  84.00-119.42   26
  8  ω     34.00 133.00   1.00    3.50    -  107.00 -45.00  30.00   99
  9  ω     24.00 107.00   1.00    3.50    -  107.00 -94.00-150.00   83
 10  ω     24.00 107.00   1.00    3.50    -  107.00 -94.00 120.00   83
 11  ω     78.00 178.00   1.00    3.50    -  107.00  61.00 -60.00  100
 12  ω     81.00 178.00   1.00    3.50    -  107.00  45.00-120.00   97
 13  ω     34.00 112.00   1.00    3.50    -  107.00-125.00  60.00   78
 14  ω     78.00 178.00   1.00    3.50    -  107.00  61.00-180.00  100
 15  ω     81.00 178.00   1.00    3.50    -  107.00  45.00   0.00   97
 16  ω     97.00 178.00   1.00    3.50    -  107.00 125.00-180.00   81
 17  ω     31.00 140.00   1.00    3.50    -  107.00 -77.00 120.00  109
 18  ω     24.00 107.00   1.00    3.50    -  107.00 -94.00 -90.00   83
 19  ω     81.00 178.00   1.00    3.50    -  107.00  45.00 -90.00   97
 20  ω     31.00 109.00   1.00    3.50    -  107.00-111.00 112.22   78
 21  ω     81.00 178.00   1.00    3.50    -  107.00  45.00 -30.00   97
 22  ω     34.00 112.00   1.00    3.50    -  107.00-125.00  90.00   78
 23  ω     34.00 112.00   1.00    3.50    -  107.00-125.00  30.00   78
 24  ω    103.00 178.00   1.00    3.50    -  107.00  77.00 -90.00   75
 25  ω     34.00 112.00   1.00    3.50    -  107.00-125.00 -60.00   78
 26  ω     81.00 178.00   1.00    3.50    -  107.00  45.00  60.00   97
 27  ω     34.00 112.00   1.00    3.50    -  107.00-125.00 -30.00   78
 28  ω     24.00 107.00   1.00    3.50    -  107.00 -94.00 -30.00   83
 29  ω     24.00 107.00   1.00    3.50    -  107.00 -94.00   0.00   83
 30  ω     28.00 108.00   1.00    3.50    -  107.00-104.00-156.99   80
 31  ω   -116.00 -17.00   1.00    1.00    -  -41.82 -37.00 -30.00   99
 32  ω    -87.00  -6.00   1.00    1.00    -  -41.82 125.00-180.00   81
 33  ω   -116.00 -17.00   1.00    1.00    -  -41.82 -37.00  30.00   99
 34  ω    -87.00  -6.00   1.00    1.00    -  -41.82 125.00 -90.00   81
 35  ω      8.00  34.00   1.00    1.00    -   41.82  83.00 177.56   26
 36  ω     10.00  36.00   1.00    1.00    -   41.82  73.00  37.19   26
 37  ω      8.00  42.00   1.00    1.00    -   41.82  82.00  79.46   34
 38  ω     79.00 178.00   1.00    3.50    -  107.00  54.00  15.61   99
 39  ω     78.00 178.00   1.00    3.50    -  107.00  61.00 150.00  100
 40  ω     81.00 178.00   1.00    3.50    -  107.00  45.00  90.00   97
 41  ω     81.00 178.00   1.00    3.50    -  107.00  45.00 120.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0025102000
_diffrn_orient_matrix_UB_12      0.0430627000
_diffrn_orient_matrix_UB_13      0.0656830000
_diffrn_orient_matrix_UB_21      0.0923442000
_diffrn_orient_matrix_UB_22      -0.0700003000
_diffrn_orient_matrix_UB_23      0.0244946000
_diffrn_orient_matrix_UB_31      0.0778481000
_diffrn_orient_matrix_UB_32      0.0516993000
_diffrn_orient_matrix_UB_33      -0.0468359000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                14483
_reflns_number_total             14844
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         14844
_refine_ls_number_restraints     840
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+8.1332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9
\\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17
\\sim F18 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim F35
\\sim F36 \\sim F37 \\sim F45 \\sim F46 \\sim F47 \\sim F55 \\sim F56 \\sim F57
\\sim F65 \\sim F66 \\sim F67 \\sim F10A \\sim F11A \\sim F12A \\sim F1A \\sim
F2A \\sim F3A \\sim F9A \\sim F8A \\sim F7A \\sim C216 \\sim C207 \\sim C218
\\sim C219 \\sim C220 \\sim C221 \\sim C223 \\sim C224 \\sim C217 \\sim C222
\\sim C215 \\sim C91 \\sim Cl4 \\sim Cl3 \\sim Cl1 \\sim C90 \\sim Cl2: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F35) \\sim Ueq,
Uanis(F36) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F45) \\sim Ueq, Uanis(F46)
\\sim Ueq, Uanis(F47) \\sim Ueq, Uanis(F55) \\sim Ueq, Uanis(F56) \\sim Ueq,
Uanis(F57) \\sim Ueq, Uanis(F65) \\sim Ueq, Uanis(F66) \\sim Ueq, Uanis(F67)
\\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12A) \\sim Ueq,
Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F9A)
\\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(C216) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C218) \\sim Ueq, Uanis(C219) \\sim Ueq,
Uanis(C220) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C224) \\sim Ueq, Uanis(C217) \\sim Ueq, Uanis(C222) \\sim Ueq,
Uanis(C215) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl3)
\\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(Cl2) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F9A)=Sof(F8A)=Sof(F7A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
 Fixed Sof: Cl2(0.5) Cl1(0.5) C90(0.5) H90A(0.5) H90B(0.5) Cl4(0.5) Cl3(0.5)
 C91(0.5) H91A(0.5) H91B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C90(H90A,H90B), C91(H91A,H91B)
5.b Aromatic/amide H refined with riding coordinates:
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230), C5(H5),
  C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14), C22(H22),
 C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C40(H40), C41(H41),
  C42(H42), C43(H43), C50(H50), C51(H51), C52(H52), C53(H53), C60(H60),
 C61(H61), C62(H62), C63(H63)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.25089(2) 0.23582(2) 0.72502(2) 0.02035(4) Uani 1 1 d . . . . .
Cl2 Cl 0.6148(3) 0.2769(3) 0.2313(2) 0.1126(12) Uani 0.5 1 d . U P . .
Cl1 Cl 0.5183(2) 0.37783(19) 0.1073(3) 0.1056(12) Uani 0.5 1 d . U P . .
P2 P 0.40231(5) 0.28958(4) 0.69659(4) 0.02106(13) Uani 1 1 d . . . . .
P3 P 0.14344(5) 0.13932(4) 0.76319(4) 0.02177(13) Uani 1 1 d . . . . .
F1 F 0.3390(7) 0.4467(4) 0.0032(2) 0.101(3) Uani 0.621(9) 1 d D U P A 1
F2 F 0.1786(5) 0.4942(5) 0.0235(3) 0.094(2) Uani 0.621(9) 1 d D U P A 1
F3 F 0.2839(6) 0.5733(3) 0.0232(3) 0.0756(19) Uani 0.621(9) 1 d D U P A 1
F4 F 0.2273(2) 0.63028(14) 0.26955(15) 0.0684(8) Uani 1 1 d . U . . .
F5 F 0.3472(2) 0.54045(17) 0.31720(18) 0.0733(8) Uani 1 1 d . U . . .
F6 F 0.1902(3) 0.5365(2) 0.35952(16) 0.0860(10) Uani 1 1 d . U . . .
F7 F -0.0037(3) 0.2841(3) 0.06500(15) 0.0793(13) Uani 0.815(6) 1 d D U P B 1
F8 F -0.1458(4) 0.3617(3) 0.1062(2) 0.107(2) Uani 0.815(6) 1 d D U P B 1
F9 F -0.1233(3) 0.2264(3) 0.12644(18) 0.0758(12) Uani 0.815(6) 1 d D U P B 1
F10 F -0.2353(3) 0.2919(5) 0.3896(3) 0.0917(18) Uani 0.690(7) 1 d D U P C 1
F11 F -0.1095(3) 0.2759(4) 0.44644(17) 0.0850(19) Uani 0.690(7) 1 d D U P C 1
F12 F -0.1750(5) 0.3955(2) 0.3938(3) 0.095(2) Uani 0.690(7) 1 d D U P C 1
F13 F 0.1807(3) -0.00218(16) 0.15171(18) 0.0808(9) Uani 1 1 d . U . . .
F14 F 0.2832(3) -0.07506(16) 0.22603(15) 0.0710(8) Uani 1 1 d . U . . .
F15 F 0.3321(3) -0.06975(19) 0.11127(17) 0.0947(11) Uani 1 1 d . U . . .
F16 F 0.6077(3) 0.0785(3) 0.0401(2) 0.1267(16) Uani 1 1 d D U . D 1
F17 F 0.6362(2) 0.1311(2) 0.12551(15) 0.0882(10) Uani 1 1 d D U . E 1
F18 F 0.5630(3) 0.2102(2) 0.03887(18) 0.1215(17) Uani 1 1 d D U . F 1
F19 F 0.2394(2) -0.04317(15) 0.45672(16) 0.0694(7) Uani 1 1 d . U . . .
F20 F 0.09961(19) 0.04785(17) 0.48085(15) 0.0657(7) Uani 1 1 d . U . . .
F21 F 0.2132(2) 0.01085(19) 0.55367(13) 0.0725(8) Uani 1 1 d . U . . .
F22 F 0.4714(3) 0.1937(2) 0.51787(15) 0.0783(9) Uani 1 1 d . U . . .
F23 F 0.5656(2) 0.1110(2) 0.4459(2) 0.1016(13) Uani 1 1 d . U . . .
F24 F 0.5311(2) 0.2431(2) 0.40883(17) 0.0756(8) Uani 1 1 d . U . . .
C201 C 0.2576(2) 0.34953(19) 0.22680(16) 0.0297(6) Uani 1 1 d . . . . .
C202 C 0.2657(3) 0.3820(2) 0.15193(18) 0.0373(7) Uani 1 1 d . . . . .
H202 H 0.270098 0.345115 0.118349 0.045 Uiso 1 1 calc R U . . .
C203 C 0.2674(3) 0.4659(2) 0.12480(18) 0.0417(8) Uani 1 1 d D . . . .
C204 C 0.2632(3) 0.5218(2) 0.17158(19) 0.0376(7) Uani 1 1 d . . . . .
H204 H 0.264726 0.579186 0.153269 0.045 Uiso 1 1 calc R U . . .
C205 C 0.2565(2) 0.49132(19) 0.24572(17) 0.0313(6) Uani 1 1 d . . . . .
C206 C 0.2536(2) 0.40731(19) 0.27279(17) 0.0296(6) Uani 1 1 d . . . . .
H206 H 0.248789 0.388567 0.324068 0.036 Uiso 1 1 calc R U . . .
C207 C 0.2741(4) 0.4963(2) 0.0449(2) 0.0672(12) Uani 1 1 d D U . . .
C208 C 0.2536(3) 0.5498(2) 0.29720(19) 0.0378(7) Uani 1 1 d . . . . .
C209 C 0.1099(2) 0.26771(17) 0.25765(16) 0.0287(6) Uani 1 1 d . . . . .
C210 C 0.0686(3) 0.27055(19) 0.19395(17) 0.0327(7) Uani 1 1 d . . . . .
H210 H 0.115631 0.260166 0.150334 0.039 Uiso 1 1 calc R U . . .
C211 C -0.0380(3) 0.2879(2) 0.19243(18) 0.0374(7) Uani 1 1 d D . . . .
C212 C -0.1098(3) 0.3019(2) 0.2552(2) 0.0400(8) Uani 1 1 d . . . . .
H212 H -0.183050 0.312340 0.254599 0.048 Uiso 1 1 calc R U . . .
C213 C -0.0713(3) 0.3002(2) 0.31827(18) 0.0357(7) Uani 1 1 d D . . . .
C214 C 0.0361(2) 0.28424(19) 0.31939(16) 0.0305(6) Uani 1 1 d . . . . .
H214 H 0.059909 0.284589 0.363616 0.037 Uiso 1 1 calc R U . . .
C215 C -0.0790(3) 0.2911(2) 0.1234(2) 0.0563(10) Uani 1 1 d D U . . .
C216 C -0.1457(3) 0.3152(2) 0.3869(2) 0.0494(9) Uani 1 1 d D U . . .
C217 C 0.3033(3) 0.1866(2) 0.20275(16) 0.0336(7) Uani 1 1 d . U . . .
C218 C 0.2665(3) 0.1150(2) 0.19971(17) 0.0380(7) Uani 1 1 d . U . . .
H218 H 0.199095 0.109657 0.225340 0.046 Uiso 1 1 calc R U . . .
C219 C 0.3251(3) 0.0517(2) 0.16063(19) 0.0463(9) Uani 1 1 d . U . . .
C220 C 0.4224(4) 0.0576(3) 0.12267(19) 0.0535(10) Uani 1 1 d . U . . .
H220 H 0.462485 0.014396 0.095955 0.064 Uiso 1 1 calc R U . . .
C221 C 0.4616(3) 0.1273(3) 0.12374(18) 0.0532(10) Uani 1 1 d D U . . .
C222 C 0.4025(3) 0.1911(2) 0.16406(18) 0.0425(8) Uani 1 1 d . U . . .
H222 H 0.431050 0.237965 0.164775 0.051 Uiso 1 1 calc R U . . .
C223 C 0.2809(4) -0.0232(3) 0.1624(2) 0.0575(11) Uani 1 1 d . U . . .
C224 C 0.5655(4) 0.1371(3) 0.0826(2) 0.0692(13) Uani 1 1 d D U . . .
C225 C 0.2708(2) 0.20959(18) 0.33645(16) 0.0283(6) Uani 1 1 d . . . . .
C226 C 0.2217(2) 0.14640(19) 0.37914(16) 0.0303(6) Uani 1 1 d . . . . .
H226 H 0.161976 0.136767 0.364341 0.036 Uiso 1 1 calc R U . . .
C227 C 0.2568(3) 0.0973(2) 0.44219(16) 0.0330(7) Uani 1 1 d . . . . .
C228 C 0.3437(3) 0.1093(2) 0.46513(17) 0.0369(7) Uani 1 1 d . . . . .
H228 H 0.368222 0.076024 0.508071 0.044 Uiso 1 1 calc R U . . .
C229 C 0.3945(3) 0.1709(2) 0.42417(19) 0.0365(7) Uani 1 1 d . . . . .
C230 C 0.3579(3) 0.22062(19) 0.36103(18) 0.0327(7) Uani 1 1 d . . . . .
H230 H 0.393453 0.262957 0.334335 0.039 Uiso 1 1 calc R U . . .
C231 C 0.2027(3) 0.0290(2) 0.48391(19) 0.0431(8) Uani 1 1 d . . . . .
C232 C 0.4897(3) 0.1801(2) 0.4487(2) 0.0492(9) Uani 1 1 d . . . . .
B200 B 0.2361(3) 0.2547(2) 0.25646(18) 0.0281(7) Uani 1 1 d . . . . .
F35 F 0.63324(14) 0.29612(11) 0.65636(10) 0.0324(4) Uani 1 1 d . U . . .
F36 F 0.66023(15) 0.22534(12) 0.56807(11) 0.0404(4) Uani 1 1 d . U . . .
F37 F 0.70796(14) 0.34325(13) 0.55079(11) 0.0414(4) Uani 1 1 d . U . . .
F45 F 0.41189(19) 0.52101(15) 0.69456(16) 0.0658(7) Uani 1 1 d . U . . .
F46 F 0.3001(2) 0.53062(16) 0.79188(16) 0.0755(9) Uani 1 1 d . U . . .
F47 F 0.28854(15) 0.45544(12) 0.71640(12) 0.0406(4) Uani 1 1 d . U . . .
F55 F 0.06874(16) -0.02792(11) 0.80382(10) 0.0364(4) Uani 1 1 d . U . . .
F56 F -0.00673(19) -0.07561(13) 0.73555(13) 0.0518(5) Uani 1 1 d . U . . .
F57 F 0.15244(17) -0.06331(12) 0.70117(11) 0.0436(5) Uani 1 1 d . U . . .
F65 F -0.04553(15) 0.27210(12) 0.80510(11) 0.0392(4) Uani 1 1 d . U . . .
F66 F -0.13789(16) 0.17822(14) 0.82674(13) 0.0481(5) Uani 1 1 d . U . . .
F67 F -0.15790(19) 0.26262(15) 0.90295(13) 0.0599(6) Uani 1 1 d . U . . .
O17 O 0.2166(2) 0.25983(17) 0.56466(12) 0.0427(6) Uani 1 1 d . . . . .
O26 O 0.49113(15) 0.20162(12) 0.68399(11) 0.0244(4) Uani 1 1 d . . . . .
O27 O 0.23128(16) 0.05068(12) 0.75088(11) 0.0260(4) Uani 1 1 d . . . . .
N20 N 0.36367(18) 0.12382(14) 0.71266(12) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.2707(2) 0.22267(18) 0.83436(15) 0.0239(5) Uani 1 1 d . . . . .
C5 C 0.3396(2) 0.1589(2) 0.87170(17) 0.0303(6) Uani 1 1 d . . . . .
H5 H 0.383132 0.115084 0.847111 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3458(3) 0.1583(2) 0.94425(18) 0.0378(7) Uani 1 1 d . . . . .
H6 H 0.393216 0.114265 0.969141 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2830(3) 0.2219(3) 0.98024(18) 0.0445(8) Uani 1 1 d . . . . .
H7 H 0.286755 0.221407 1.030111 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2147(3) 0.2864(2) 0.94388(18) 0.0410(8) Uani 1 1 d . . . . .
H8 H 0.171913 0.330084 0.969033 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2078(2) 0.28829(19) 0.87058(17) 0.0293(6) Uani 1 1 d . . . . .
C10 C 0.1392(2) 0.35439(19) 0.82597(18) 0.0310(6) Uani 1 1 d . . . . .
C11 C 0.0733(3) 0.4261(2) 0.8506(2) 0.0433(8) Uani 1 1 d . . . . .
H11 H 0.068882 0.433651 0.899833 0.052 Uiso 1 1 calc R U . . .
C12 C 0.0144(3) 0.4862(2) 0.8040(3) 0.0497(10) Uani 1 1 d . . . . .
H12 H -0.029603 0.535177 0.821058 0.060 Uiso 1 1 calc R U . . .
C13 C 0.0197(3) 0.4751(2) 0.7325(2) 0.0413(8) Uani 1 1 d . . . . .
H13 H -0.020678 0.516486 0.700460 0.050 Uiso 1 1 calc R U . . .
C14 C 0.0840(2) 0.40352(19) 0.70761(19) 0.0319(7) Uani 1 1 d . . . . .
H14 H 0.086401 0.395757 0.658719 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1448(2) 0.34312(17) 0.75334(17) 0.0256(6) Uani 1 1 d . . . . .
C16 C 0.2273(2) 0.25360(18) 0.62325(17) 0.0290(6) Uani 1 1 d . . . . .
C90 C 0.6366(9) 0.3229(8) 0.1377(7) 0.080(3) Uani 0.5 1 d . U P . .
H90A H 0.684115 0.362119 0.131436 0.096 Uiso 0.5 1 calc R U P . .
H90B H 0.671088 0.278177 0.107760 0.096 Uiso 0.5 1 calc R U P . .
C21 C 0.4650(2) 0.12592(17) 0.69237(14) 0.0217(5) Uani 1 1 d . . . . .
C22 C 0.5413(2) 0.05455(18) 0.68136(15) 0.0261(6) Uani 1 1 d . . . . .
H22 H 0.612906 0.057051 0.666035 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5092(2) -0.02100(18) 0.69357(16) 0.0292(6) Uani 1 1 d . . . . .
H23 H 0.559915 -0.071312 0.686226 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4049(2) -0.02490(18) 0.71625(16) 0.0277(6) Uani 1 1 d . . . . .
H24 H 0.382943 -0.076768 0.724721 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3342(2) 0.04988(17) 0.72599(14) 0.0221(5) Uani 1 1 d . . . . .
C28 C 0.4287(2) 0.35271(17) 0.60671(16) 0.0258(6) Uani 1 1 d . . . . .
C29 C 0.5272(2) 0.35013(18) 0.56217(16) 0.0269(6) Uani 1 1 d . . . . .
C30 C 0.5317(3) 0.3905(2) 0.49024(18) 0.0357(7) Uani 1 1 d . . . . .
H30 H 0.597764 0.387767 0.459682 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4414(3) 0.4350(2) 0.4621(2) 0.0429(8) Uani 1 1 d . . . . .
H31 H 0.445796 0.461193 0.412281 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3459(3) 0.4412(2) 0.50594(19) 0.0389(8) Uani 1 1 d . . . . .
H32 H 0.284302 0.473523 0.487342 0.047 Uiso 1 1 calc R U . . .
C33 C 0.3397(2) 0.40001(19) 0.57776(18) 0.0312(6) Uani 1 1 d . . . . .
H33 H 0.273205 0.404161 0.607870 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6313(2) 0.3035(2) 0.58511(17) 0.0303(6) Uani 1 1 d . . . . .
C38 C 0.4539(2) 0.32280(18) 0.76690(15) 0.0251(6) Uani 1 1 d . . . . .
C39 C 0.4249(2) 0.40328(18) 0.78759(16) 0.0283(6) Uani 1 1 d . . . . .
C40 C 0.4642(3) 0.4181(2) 0.84582(19) 0.0377(7) Uani 1 1 d . . . . .
H40 H 0.444272 0.472525 0.859604 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5316(3) 0.3551(2) 0.88377(19) 0.0419(8) Uani 1 1 d . . . . .
H41 H 0.556556 0.365759 0.924130 0.050 Uiso 1 1 calc R U . . .
C42 C 0.5625(3) 0.2766(2) 0.86286(19) 0.0385(7) Uani 1 1 d . . . . .
H42 H 0.610826 0.233461 0.887778 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5232(3) 0.2607(2) 0.80548(18) 0.0330(7) Uani 1 1 d . . . . .
H43 H 0.544103 0.206012 0.792172 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3563(3) 0.47716(19) 0.74817(19) 0.0344(7) Uani 1 1 d . . . . .
C48 C 0.0494(2) 0.13533(19) 0.70607(15) 0.0266(6) Uani 1 1 d . . . . .
C49 C 0.0199(2) 0.06278(19) 0.69594(16) 0.0294(6) Uani 1 1 d . . . . .
C50 C -0.0480(3) 0.0710(2) 0.64636(19) 0.0387(7) Uani 1 1 d . . . . .
H50 H -0.066960 0.022269 0.638615 0.046 Uiso 1 1 calc R U . . .
C51 C -0.0886(3) 0.1490(2) 0.6079(2) 0.0422(8) Uani 1 1 d . . . . .
H51 H -0.134582 0.153137 0.573960 0.051 Uiso 1 1 calc R U . . .
C52 C -0.0625(3) 0.2203(2) 0.61884(19) 0.0376(7) Uani 1 1 d . . . . .
H52 H -0.091573 0.274020 0.593493 0.045 Uiso 1 1 calc R U . . .
C53 C 0.0065(2) 0.2131(2) 0.66714(17) 0.0302(6) Uani 1 1 d . . . . .
H53 H 0.025203 0.262397 0.673982 0.036 Uiso 1 1 calc R U . . .
C54 C 0.0591(3) -0.0257(2) 0.73391(18) 0.0351(7) Uani 1 1 d . . . . .
C58 C 0.0927(2) 0.11520(18) 0.86024(16) 0.0259(6) Uani 1 1 d . . . . .
C59 C -0.0023(2) 0.15638(19) 0.89738(17) 0.0294(6) Uani 1 1 d . . . . .
C60 C -0.0238(3) 0.1388(2) 0.97318(18) 0.0380(7) Uani 1 1 d . . . . .
H60 H -0.088477 0.166307 0.997885 0.046 Uiso 1 1 calc R U . . .
C61 C 0.0471(3) 0.0820(3) 1.01314(18) 0.0439(8) Uani 1 1 d . . . . .
H61 H 0.032311 0.072184 1.065065 0.053 Uiso 1 1 calc R U . . .
C62 C 0.1390(3) 0.0398(2) 0.97772(18) 0.0393(8) Uani 1 1 d . . . . .
H62 H 0.186976 -0.000717 1.005037 0.047 Uiso 1 1 calc R U . . .
C63 C 0.1618(2) 0.0562(2) 0.90190(17) 0.0312(6) Uani 1 1 d . . . . .
H63 H 0.225778 0.026628 0.877906 0.037 Uiso 1 1 calc R U . . .
C64 C -0.0853(3) 0.2175(2) 0.85837(19) 0.0352(7) Uani 1 1 d . . . . .
Cl4 Cl 0.0723(2) 0.3939(2) 0.48441(18) 0.0813(8) Uani 0.5 1 d . U P G -1
Cl3 Cl -0.0282(5) 0.5628(3) 0.5044(2) 0.1242(16) Uani 0.5 1 d . U P G -1
C91 C -0.0432(10) 0.4711(8) 0.4797(7) 0.079(3) Uani 0.5 1 d . U P G -1
H91A H -0.060072 0.483351 0.429280 0.095 Uiso 0.5 1 calc R U P G -1
H91B H -0.101860 0.450436 0.513075 0.095 Uiso 0.5 1 calc R U P G -1
F10A F -0.1125(8) 0.3563(8) 0.4276(5) 0.087(3) Uani 0.310(7) 1 d D U P C 2
F11A F -0.2386(5) 0.3572(8) 0.3765(4) 0.074(3) Uani 0.310(7) 1 d D U P C 2
F12A F -0.1581(10) 0.2439(5) 0.4297(5) 0.089(3) Uani 0.310(7) 1 d D U P C 2
F1A F 0.2387(9) 0.5784(4) 0.0278(5) 0.075(3) Uani 0.379(9) 1 d D U P A 2
F2A F 0.3822(5) 0.4892(8) 0.0170(4) 0.098(3) Uani 0.379(9) 1 d D U P A 2
F3A F 0.2444(11) 0.4566(6) 0.0059(3) 0.084(3) Uani 0.379(9) 1 d D U P A 2
F9A F -0.0437(12) 0.3465(10) 0.0694(5) 0.097(5) Uani 0.185(6) 1 d D U P B 2
F8A F -0.0557(13) 0.2184(7) 0.1004(8) 0.100(5) Uani 0.185(6) 1 d D U P B 2
F7A F -0.1844(5) 0.3162(10) 0.1314(6) 0.054(3) Uani 0.185(6) 1 d D U P B 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 P2 2.3300(7) . ?
Ir1 P3 2.3243(7) . ?
Ir1 N20 2.102(2) . ?
Ir1 C4 2.092(3) . ?
Ir1 C15 2.072(3) . ?
Ir1 C16 1.958(3) . ?
Cl2 C90 1.776(13) . ?
Cl1 C90 1.753(12) . ?
P2 O26 1.6614(19) . ?
P2 C28 1.827(3) . ?
P2 C38 1.835(3) . ?
P3 O27 1.663(2) . ?
P3 C48 1.824(3) . ?
P3 C58 1.825(3) . ?
F1 C207 1.298(5) . ?
F2 C207 1.417(5) . ?
F3 C207 1.293(5) . ?
F4 C208 1.318(4) . ?
F5 C208 1.336(4) . ?
F6 C208 1.322(5) . ?
F7 C215 1.341(4) . ?
F8 C215 1.309(4) . ?
F9 C215 1.335(5) . ?
F10 C216 1.331(5) . ?
F11 C216 1.298(4) . ?
F12 C216 1.319(5) . ?
F13 C223 1.337(5) . ?
F14 C223 1.331(5) . ?
F15 C223 1.331(5) . ?
F16 C224 1.330(5) . ?
F17 C224 1.331(5) . ?
F18 C224 1.321(5) . ?
F19 C231 1.340(5) . ?
F20 C231 1.341(5) . ?
F21 C231 1.317(4) . ?
F22 C232 1.335(5) . ?
F23 C232 1.330(5) . ?
F24 C232 1.331(5) . ?
C201 C202 1.401(4) . ?
C201 C206 1.401(4) . ?
C201 B200 1.637(5) . ?
C202 H202 0.9500 . ?
C202 C203 1.388(5) . ?
C203 C204 1.386(5) . ?
C203 C207 1.483(5) . ?
C204 H204 0.9500 . ?
C204 C205 1.383(5) . ?
C205 C206 1.393(4) . ?
C205 C208 1.493(5) . ?
C206 H206 0.9500 . ?
C207 F1A 1.322(6) . ?
C207 F2A 1.418(6) . ?
C207 F3A 1.252(6) . ?
C209 C210 1.404(4) . ?
C209 C214 1.396(4) . ?
C209 B200 1.636(5) . ?
C210 H210 0.9500 . ?
C210 C211 1.382(5) . ?
C211 C212 1.390(5) . ?
C211 C215 1.493(5) . ?
C212 H212 0.9500 . ?
C212 C213 1.377(5) . ?
C213 C214 1.392(5) . ?
C213 C216 1.493(5) . ?
C214 H214 0.9500 . ?
C215 F9A 1.326(6) . ?
C215 F8A 1.310(6) . ?
C215 F7A 1.350(6) . ?
C216 F10A 1.321(6) . ?
C216 F11A 1.291(5) . ?
C216 F12A 1.320(6) . ?
C217 C218 1.407(5) . ?
C217 C222 1.392(5) . ?
C217 B200 1.646(4) . ?
C218 H218 0.9500 . ?
C218 C219 1.391(4) . ?
C219 C220 1.369(6) . ?
C219 C223 1.495(6) . ?
C220 H220 0.9500 . ?
C220 C221 1.387(7) . ?
C221 C222 1.413(5) . ?
C221 C224 1.479(6) . ?
C222 H222 0.9500 . ?
C225 C226 1.405(5) . ?
C225 C230 1.392(5) . ?
C225 B200 1.643(4) . ?
C226 H226 0.9500 . ?
C226 C227 1.391(4) . ?
C227 C228 1.382(5) . ?
C227 C231 1.500(5) . ?
C228 H228 0.9500 . ?
C228 C229 1.386(5) . ?
C229 C230 1.404(5) . ?
C229 C232 1.482(5) . ?
C230 H230 0.9500 . ?
F35 C34 1.330(4) . ?
F36 C34 1.343(4) . ?
F37 C34 1.343(4) . ?
F45 C44 1.335(4) . ?
F46 C44 1.323(4) . ?
F47 C44 1.327(4) . ?
F55 C54 1.342(4) . ?
F56 C54 1.339(4) . ?
F57 C54 1.337(4) . ?
F65 C64 1.333(4) . ?
F66 C64 1.347(4) . ?
F67 C64 1.334(4) . ?
O17 C16 1.123(4) . ?
O26 C21 1.356(3) . ?
O27 C25 1.358(3) . ?
N20 C21 1.337(4) . ?
N20 C25 1.341(4) . ?
C4 C5 1.389(4) . ?
C4 C9 1.406(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(5) . ?
C9 C10 1.476(4) . ?
C10 C11 1.395(4) . ?
C10 C15 1.405(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C28 C29 1.410(4) . ?
C28 C33 1.392(4) . ?
C29 C30 1.386(4) . ?
C29 C34 1.508(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9500 . ?
C38 C39 1.407(4) . ?
C38 C43 1.391(4) . ?
C39 C40 1.392(5) . ?
C39 C44 1.495(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(5) . ?
C43 H43 0.9500 . ?
C48 C49 1.412(4) . ?
C48 C53 1.396(4) . ?
C49 C50 1.388(5) . ?
C49 C54 1.512(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.376(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(4) . ?
C53 H53 0.9500 . ?
C58 C59 1.407(4) . ?
C58 C63 1.397(4) . ?
C59 C60 1.389(4) . ?
C59 C64 1.501(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.372(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(4) . ?
C63 H63 0.9500 . ?
Cl4 C91 1.745(12) . ?
Cl3 C91 1.744(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 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
P3 Ir1 P2 159.85(2) . . ?
N20 Ir1 P2 80.47(7) . . ?
N20 Ir1 P3 80.55(7) . . ?
C4 Ir1 P2 85.87(8) . . ?
C4 Ir1 P3 87.61(8) . . ?
C4 Ir1 N20 90.64(10) . . ?
C15 Ir1 P2 98.46(8) . . ?
C15 Ir1 P3 99.26(8) . . ?
C15 Ir1 N20 171.25(10) . . ?
C15 Ir1 C4 80.62(12) . . ?
C16 Ir1 P2 94.43(9) . . ?
C16 Ir1 P3 93.04(9) . . ?
C16 Ir1 N20 92.27(10) . . ?
C16 Ir1 C4 177.09(11) . . ?
C16 Ir1 C15 96.48(12) . . ?
O26 P2 Ir1 99.55(7) . . ?
O26 P2 C28 99.29(12) . . ?
O26 P2 C38 100.10(12) . . ?
C28 P2 Ir1 118.62(10) . . ?
C28 P2 C38 111.89(13) . . ?
C38 P2 Ir1 121.20(9) . . ?
O27 P3 Ir1 99.84(8) . . ?
O27 P3 C48 100.43(12) . . ?
O27 P3 C58 100.84(12) . . ?
C48 P3 Ir1 119.71(10) . . ?
C48 P3 C58 111.28(13) . . ?
C58 P3 Ir1 119.50(10) . . ?
C202 C201 C206 115.4(3) . . ?
C202 C201 B200 120.2(3) . . ?
C206 C201 B200 123.7(3) . . ?
C201 C202 H202 118.6 . . ?
C203 C202 C201 122.7(3) . . ?
C203 C202 H202 118.6 . . ?
C202 C203 C207 119.8(3) . . ?
C204 C203 C202 120.7(3) . . ?
C204 C203 C207 119.5(3) . . ?
C203 C204 H204 121.0 . . ?
C205 C204 C203 117.9(3) . . ?
C205 C204 H204 121.0 . . ?
C204 C205 C206 121.2(3) . . ?
C204 C205 C208 119.0(3) . . ?
C206 C205 C208 119.8(3) . . ?
C201 C206 H206 118.9 . . ?
C205 C206 C201 122.1(3) . . ?
C205 C206 H206 118.9 . . ?
F1 C207 F2 99.5(4) . . ?
F1 C207 C203 115.9(4) . . ?
F2 C207 C203 108.1(3) . . ?
F3 C207 F1 110.6(4) . . ?
F3 C207 F2 104.5(4) . . ?
F3 C207 C203 116.2(4) . . ?
F1A C207 C203 113.8(5) . . ?
F1A C207 F2A 100.7(5) . . ?
F2A C207 C203 106.3(4) . . ?
F3A C207 C203 119.2(4) . . ?
F3A C207 F1A 111.0(5) . . ?
F3A C207 F2A 103.2(5) . . ?
F4 C208 F5 104.8(3) . . ?
F4 C208 F6 107.8(3) . . ?
F4 C208 C205 114.0(3) . . ?
F5 C208 C205 111.8(3) . . ?
F6 C208 F5 104.5(3) . . ?
F6 C208 C205 113.2(3) . . ?
C210 C209 B200 121.4(3) . . ?
C214 C209 C210 115.6(3) . . ?
C214 C209 B200 122.8(3) . . ?
C209 C210 H210 118.8 . . ?
C211 C210 C209 122.3(3) . . ?
C211 C210 H210 118.8 . . ?
C210 C211 C212 120.9(3) . . ?
C210 C211 C215 120.8(3) . . ?
C212 C211 C215 118.3(3) . . ?
C211 C212 H212 121.0 . . ?
C213 C212 C211 117.9(3) . . ?
C213 C212 H212 121.0 . . ?
C212 C213 C214 121.1(3) . . ?
C212 C213 C216 119.6(3) . . ?
C214 C213 C216 119.3(3) . . ?
C209 C214 H214 118.9 . . ?
C213 C214 C209 122.1(3) . . ?
C213 C214 H214 118.9 . . ?
F7 C215 C211 113.3(3) . . ?
F8 C215 F7 105.8(4) . . ?
F8 C215 F9 109.2(4) . . ?
F8 C215 C211 112.6(3) . . ?
F9 C215 F7 103.1(3) . . ?
F9 C215 C211 112.1(3) . . ?
F9A C215 C211 112.0(5) . . ?
F9A C215 F7A 105.1(6) . . ?
F8A C215 C211 113.4(5) . . ?
F8A C215 F9A 107.6(6) . . ?
F8A C215 F7A 106.3(6) . . ?
F7A C215 C211 111.9(5) . . ?
F10 C216 C213 112.8(3) . . ?
F11 C216 F10 105.7(4) . . ?
F11 C216 F12 106.2(4) . . ?
F11 C216 C213 114.3(3) . . ?
F12 C216 F10 104.1(4) . . ?
F12 C216 C213 112.8(3) . . ?
F10A C216 C213 112.8(4) . . ?
F11A C216 C213 114.4(4) . . ?
F11A C216 F10A 106.2(5) . . ?
F11A C216 F12A 106.1(5) . . ?
F12A C216 C213 111.9(4) . . ?
F12A C216 F10A 104.7(5) . . ?
C218 C217 B200 120.5(3) . . ?
C222 C217 C218 116.1(3) . . ?
C222 C217 B200 123.1(3) . . ?
C217 C218 H218 118.7 . . ?
C219 C218 C217 122.6(4) . . ?
C219 C218 H218 118.7 . . ?
C218 C219 C223 118.8(4) . . ?
C220 C219 C218 120.3(4) . . ?
C220 C219 C223 120.9(3) . . ?
C219 C220 H220 120.4 . . ?
C219 C220 C221 119.1(3) . . ?
C221 C220 H220 120.4 . . ?
C220 C221 C222 120.5(4) . . ?
C220 C221 C224 121.1(3) . . ?
C222 C221 C224 118.4(4) . . ?
C217 C222 C221 121.3(4) . . ?
C217 C222 H222 119.3 . . ?
C221 C222 H222 119.3 . . ?
F13 C223 C219 112.7(3) . . ?
F14 C223 F13 106.0(4) . . ?
F14 C223 C219 112.6(3) . . ?
F15 C223 F13 105.8(3) . . ?
F15 C223 F14 106.1(3) . . ?
F15 C223 C219 113.0(4) . . ?
F16 C224 F17 105.2(4) . . ?
F16 C224 C221 112.7(4) . . ?
F17 C224 C221 113.3(3) . . ?
F18 C224 F16 105.8(4) . . ?
F18 C224 F17 105.8(4) . . ?
F18 C224 C221 113.4(3) . . ?
C226 C225 B200 119.6(3) . . ?
C230 C225 C226 115.8(3) . . ?
C230 C225 B200 123.8(3) . . ?
C225 C226 H226 118.6 . . ?
C227 C226 C225 122.8(3) . . ?
C227 C226 H226 118.6 . . ?
C226 C227 C231 120.0(3) . . ?
C228 C227 C226 120.2(3) . . ?
C228 C227 C231 119.7(3) . . ?
C227 C228 H228 120.7 . . ?
C227 C228 C229 118.6(3) . . ?
C229 C228 H228 120.7 . . ?
C228 C229 C230 120.8(3) . . ?
C228 C229 C232 117.3(3) . . ?
C230 C229 C232 121.9(3) . . ?
C225 C230 C229 121.8(3) . . ?
C225 C230 H230 119.1 . . ?
C229 C230 H230 119.1 . . ?
F19 C231 F20 104.7(3) . . ?
F19 C231 C227 112.0(3) . . ?
F20 C231 C227 112.8(3) . . ?
F21 C231 F19 106.4(3) . . ?
F21 C231 F20 106.9(3) . . ?
F21 C231 C227 113.4(3) . . ?
F22 C232 C229 112.3(4) . . ?
F23 C232 F22 106.0(4) . . ?
F23 C232 F24 106.0(4) . . ?
F23 C232 C229 111.8(3) . . ?
F24 C232 F22 106.3(3) . . ?
F24 C232 C229 113.9(3) . . ?
C201 B200 C217 112.5(3) . . ?
C201 B200 C225 115.8(3) . . ?
C209 B200 C201 103.5(2) . . ?
C209 B200 C217 111.1(3) . . ?
C209 B200 C225 111.8(2) . . ?
C225 B200 C217 102.5(2) . . ?
C21 O26 P2 122.42(17) . . ?
C25 O27 P3 122.11(17) . . ?
C21 N20 Ir1 120.16(18) . . ?
C21 N20 C25 119.8(2) . . ?
C25 N20 Ir1 120.03(18) . . ?
C5 C4 Ir1 126.9(2) . . ?
C5 C4 C9 119.3(3) . . ?
C9 C4 Ir1 113.8(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C10 115.5(3) . . ?
C8 C9 C4 118.9(3) . . ?
C8 C9 C10 125.6(3) . . ?
C11 C10 C9 124.6(3) . . ?
C11 C10 C15 119.5(3) . . ?
C15 C10 C9 115.8(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 Ir1 114.3(2) . . ?
C14 C15 Ir1 126.5(2) . . ?
C14 C15 C10 119.2(3) . . ?
O17 C16 Ir1 176.5(3) . . ?
Cl2 C90 H90A 109.4 . . ?
Cl2 C90 H90B 109.4 . . ?
Cl1 C90 Cl2 111.0(7) . . ?
Cl1 C90 H90A 109.4 . . ?
Cl1 C90 H90B 109.4 . . ?
H90A C90 H90B 108.0 . . ?
O26 C21 C22 120.5(3) . . ?
N20 C21 O26 117.3(2) . . ?
N20 C21 C22 122.2(3) . . ?
C21 C22 H22 121.4 . . ?
C21 C22 C23 117.2(3) . . ?
C23 C22 H22 121.4 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.5(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 121.5 . . ?
C25 C24 C23 117.1(3) . . ?
C25 C24 H24 121.5 . . ?
O27 C25 C24 120.5(3) . . ?
N20 C25 O27 117.4(2) . . ?
N20 C25 C24 122.1(3) . . ?
C29 C28 P2 126.4(2) . . ?
C33 C28 P2 114.8(2) . . ?
C33 C28 C29 118.4(3) . . ?
C28 C29 C34 125.4(3) . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 C34 115.4(3) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.1(3) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 H33 119.2 . . ?
C32 C33 C28 121.5(3) . . ?
C32 C33 H33 119.2 . . ?
F35 C34 F36 107.1(3) . . ?
F35 C34 F37 106.1(2) . . ?
F35 C34 C29 113.9(2) . . ?
F36 C34 C29 112.1(2) . . ?
F37 C34 F36 106.2(2) . . ?
F37 C34 C29 111.0(3) . . ?
C39 C38 P2 125.9(2) . . ?
C43 C38 P2 116.1(2) . . ?
C43 C38 C39 117.9(3) . . ?
C38 C39 C44 123.6(3) . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 C44 116.5(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.6(3) . . ?
C42 C43 H43 119.2 . . ?
F45 C44 C39 111.9(3) . . ?
F46 C44 F45 106.8(3) . . ?
F46 C44 F47 106.3(3) . . ?
F46 C44 C39 112.6(3) . . ?
F47 C44 F45 105.6(3) . . ?
F47 C44 C39 113.1(3) . . ?
C49 C48 P3 126.9(2) . . ?
C53 C48 P3 114.6(2) . . ?
C53 C48 C49 118.4(3) . . ?
C48 C49 C54 124.9(3) . . ?
C50 C49 C48 119.0(3) . . ?
C50 C49 C54 116.1(3) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.4(3) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.3(3) . . ?
C53 C52 H52 120.3 . . ?
C48 C53 H53 119.1 . . ?
C52 C53 C48 121.8(3) . . ?
C52 C53 H53 119.1 . . ?
F55 C54 C49 112.4(3) . . ?
F56 C54 F55 106.2(3) . . ?
F56 C54 C49 111.6(3) . . ?
F57 C54 F55 106.9(3) . . ?
F57 C54 F56 106.3(3) . . ?
F57 C54 C49 113.1(3) . . ?
C59 C58 P3 126.5(2) . . ?
C63 C58 P3 115.2(2) . . ?
C63 C58 C59 117.9(3) . . ?
C58 C59 C64 122.8(3) . . ?
C60 C59 C58 119.9(3) . . ?
C60 C59 C64 117.3(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.1(3) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(3) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0(3) . . ?
C63 C62 H62 120.0 . . ?
C58 C63 H63 119.3 . . ?
C62 C63 C58 121.3(3) . . ?
C62 C63 H63 119.3 . . ?
F65 C64 F66 106.3(3) . . ?
F65 C64 F67 107.1(3) . . ?
F65 C64 C59 112.4(3) . . ?
F66 C64 C59 112.0(3) . . ?
F67 C64 F66 105.7(3) . . ?
F67 C64 C59 112.9(3) . . ?
Cl4 C91 H91A 109.7 . . ?
Cl4 C91 H91B 109.7 . . ?
Cl3 C91 Cl4 109.8(8) . . ?
Cl3 C91 H91A 109.7 . . ?
Cl3 C91 H91B 109.7 . . ?
H91A C91 H91B 108.2 . . ?

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 P2 O26 C21 -1.1(2) . . . . ?
Ir1 P2 C28 C29 -140.1(2) . . . . ?
Ir1 P2 C28 C33 32.2(3) . . . . ?
Ir1 P2 C38 C39 -87.7(3) . . . . ?
Ir1 P2 C38 C43 88.4(2) . . . . ?
Ir1 P3 O27 C25 1.1(2) . . . . ?
Ir1 P3 C48 C49 143.9(2) . . . . ?
Ir1 P3 C48 C53 -33.7(3) . . . . ?
Ir1 P3 C58 C59 90.6(3) . . . . ?
Ir1 P3 C58 C63 -81.8(2) . . . . ?
Ir1 N20 C21 O26 3.2(3) . . . . ?
Ir1 N20 C21 C22 -177.9(2) . . . . ?
Ir1 N20 C25 O27 -3.3(3) . . . . ?
Ir1 N20 C25 C24 177.8(2) . . . . ?
Ir1 C4 C5 C6 179.2(2) . . . . ?
Ir1 C4 C9 C8 -179.7(2) . . . . ?
Ir1 C4 C9 C10 0.1(3) . . . . ?
P2 O26 C21 N20 -1.1(3) . . . . ?
P2 O26 C21 C22 180.0(2) . . . . ?
P2 C28 C29 C30 168.5(2) . . . . ?
P2 C28 C29 C34 -9.1(4) . . . . ?
P2 C28 C33 C32 -170.4(3) . . . . ?
P2 C38 C39 C40 175.0(2) . . . . ?
P2 C38 C39 C44 -7.8(4) . . . . ?
P2 C38 C43 C42 -176.0(3) . . . . ?
P3 O27 C25 N20 1.2(3) . . . . ?
P3 O27 C25 C24 -179.8(2) . . . . ?
P3 C48 C49 C50 -175.7(2) . . . . ?
P3 C48 C49 C54 2.5(5) . . . . ?
P3 C48 C53 C52 177.1(3) . . . . ?
P3 C58 C59 C60 -171.2(2) . . . . ?
P3 C58 C59 C64 11.1(4) . . . . ?
P3 C58 C63 C62 171.7(3) . . . . ?
C201 C202 C203 C204 1.2(6) . . . . ?
C201 C202 C203 C207 -178.9(3) . . . . ?
C202 C201 C206 C205 0.6(5) . . . . ?
C202 C201 B200 C209 -79.3(3) . . . . ?
C202 C201 B200 C217 40.7(4) . . . . ?
C202 C201 B200 C225 158.0(3) . . . . ?
C202 C203 C204 C205 -0.3(5) . . . . ?
C202 C203 C207 F1 -42.1(7) . . . . ?
C202 C203 C207 F2 68.4(5) . . . . ?
C202 C203 C207 F3 -174.6(5) . . . . ?
C202 C203 C207 F1A 157.3(7) . . . . ?
C202 C203 C207 F2A -92.8(7) . . . . ?
C202 C203 C207 F3A 23.1(8) . . . . ?
C203 C204 C205 C206 -0.4(5) . . . . ?
C203 C204 C205 C208 179.0(3) . . . . ?
C204 C203 C207 F1 137.8(6) . . . . ?
C204 C203 C207 F2 -111.7(5) . . . . ?
C204 C203 C207 F3 5.3(7) . . . . ?
C204 C203 C207 F1A -22.8(8) . . . . ?
C204 C203 C207 F2A 87.1(7) . . . . ?
C204 C203 C207 F3A -157.0(8) . . . . ?
C204 C205 C206 C201 0.3(5) . . . . ?
C204 C205 C208 F4 18.7(5) . . . . ?
C204 C205 C208 F5 -100.0(4) . . . . ?
C204 C205 C208 F6 142.3(3) . . . . ?
C206 C201 C202 C203 -1.3(5) . . . . ?
C206 C201 B200 C209 90.9(3) . . . . ?
C206 C201 B200 C217 -149.1(3) . . . . ?
C206 C201 B200 C225 -31.8(4) . . . . ?
C206 C205 C208 F4 -161.9(3) . . . . ?
C206 C205 C208 F5 79.4(4) . . . . ?
C206 C205 C208 F6 -38.3(5) . . . . ?
C207 C203 C204 C205 179.8(3) . . . . ?
C208 C205 C206 C201 -179.1(3) . . . . ?
C209 C210 C211 C212 -1.2(5) . . . . ?
C209 C210 C211 C215 179.5(3) . . . . ?
C210 C209 C214 C213 1.7(4) . . . . ?
C210 C209 B200 C201 81.9(3) . . . . ?
C210 C209 B200 C217 -39.0(4) . . . . ?
C210 C209 B200 C225 -152.8(3) . . . . ?
C210 C211 C212 C213 1.7(5) . . . . ?
C210 C211 C215 F7 -6.2(5) . . . . ?
C210 C211 C215 F8 -126.2(5) . . . . ?
C210 C211 C215 F9 110.1(4) . . . . ?
C210 C211 C215 F9A -56.7(9) . . . . ?
C210 C211 C215 F8A 65.3(10) . . . . ?
C210 C211 C215 F7A -174.5(8) . . . . ?
C211 C212 C213 C214 -0.6(5) . . . . ?
C211 C212 C213 C216 179.8(3) . . . . ?
C212 C211 C215 F7 174.5(4) . . . . ?
C212 C211 C215 F8 54.4(5) . . . . ?
C212 C211 C215 F9 -69.2(4) . . . . ?
C212 C211 C215 F9A 123.9(9) . . . . ?
C212 C211 C215 F8A -114.1(10) . . . . ?
C212 C211 C215 F7A 6.2(8) . . . . ?
C212 C213 C214 C209 -1.2(5) . . . . ?
C212 C213 C216 F10 28.4(5) . . . . ?
C212 C213 C216 F11 149.2(5) . . . . ?
C212 C213 C216 F12 -89.2(5) . . . . ?
C212 C213 C216 F10A -145.1(7) . . . . ?
C212 C213 C216 F11A -23.5(8) . . . . ?
C212 C213 C216 F12A 97.2(8) . . . . ?
C214 C209 C210 C211 -0.5(4) . . . . ?
C214 C209 B200 C201 -92.1(3) . . . . ?
C214 C209 B200 C217 146.9(3) . . . . ?
C214 C209 B200 C225 33.2(4) . . . . ?
C214 C213 C216 F10 -151.2(4) . . . . ?
C214 C213 C216 F11 -30.4(6) . . . . ?
C214 C213 C216 F12 91.1(5) . . . . ?
C214 C213 C216 F10A 35.3(8) . . . . ?
C214 C213 C216 F11A 156.9(7) . . . . ?
C214 C213 C216 F12A -82.4(8) . . . . ?
C215 C211 C212 C213 -178.9(3) . . . . ?
C216 C213 C214 C209 178.4(3) . . . . ?
C217 C218 C219 C220 -0.4(5) . . . . ?
C217 C218 C219 C223 178.2(3) . . . . ?
C218 C217 C222 C221 0.6(5) . . . . ?
C218 C217 B200 C201 -153.4(3) . . . . ?
C218 C217 B200 C209 -37.9(4) . . . . ?
C218 C217 B200 C225 81.6(3) . . . . ?
C218 C219 C220 C221 0.0(5) . . . . ?
C218 C219 C223 F13 46.3(5) . . . . ?
C218 C219 C223 F14 -73.6(5) . . . . ?
C218 C219 C223 F15 166.2(3) . . . . ?
C219 C220 C221 C222 0.7(5) . . . . ?
C219 C220 C221 C224 -179.0(3) . . . . ?
C220 C219 C223 F13 -135.1(4) . . . . ?
C220 C219 C223 F14 105.0(4) . . . . ?
C220 C219 C223 F15 -15.2(5) . . . . ?
C220 C221 C222 C217 -1.0(5) . . . . ?
C220 C221 C224 F16 7.2(5) . . . . ?
C220 C221 C224 F17 -112.1(4) . . . . ?
C220 C221 C224 F18 127.3(4) . . . . ?
C222 C217 C218 C219 0.1(5) . . . . ?
C222 C217 B200 C201 33.2(4) . . . . ?
C222 C217 B200 C209 148.7(3) . . . . ?
C222 C217 B200 C225 -91.8(3) . . . . ?
C222 C221 C224 F16 -172.5(3) . . . . ?
C222 C221 C224 F17 68.3(4) . . . . ?
C222 C221 C224 F18 -52.3(5) . . . . ?
C223 C219 C220 C221 -178.6(3) . . . . ?
C224 C221 C222 C217 178.7(3) . . . . ?
C225 C226 C227 C228 -0.4(5) . . . . ?
C225 C226 C227 C231 -178.0(3) . . . . ?
C226 C225 C230 C229 0.6(4) . . . . ?
C226 C225 B200 C201 155.3(3) . . . . ?
C226 C225 B200 C209 37.1(4) . . . . ?
C226 C225 B200 C217 -81.9(3) . . . . ?
C226 C227 C228 C229 0.1(5) . . . . ?
C226 C227 C231 F19 85.0(4) . . . . ?
C226 C227 C231 F20 -32.8(5) . . . . ?
C226 C227 C231 F21 -154.6(3) . . . . ?
C227 C228 C229 C230 0.5(5) . . . . ?
C227 C228 C229 C232 -177.8(3) . . . . ?
C228 C227 C231 F19 -92.6(4) . . . . ?
C228 C227 C231 F20 149.5(3) . . . . ?
C228 C227 C231 F21 27.8(5) . . . . ?
C228 C229 C230 C225 -0.9(5) . . . . ?
C228 C229 C232 F22 -56.0(4) . . . . ?
C228 C229 C232 F23 63.0(5) . . . . ?
C228 C229 C232 F24 -176.9(3) . . . . ?
C230 C225 C226 C227 0.0(4) . . . . ?
C230 C225 B200 C201 -34.8(4) . . . . ?
C230 C225 B200 C209 -153.0(3) . . . . ?
C230 C225 B200 C217 88.0(3) . . . . ?
C230 C229 C232 F22 125.6(4) . . . . ?
C230 C229 C232 F23 -115.3(4) . . . . ?
C230 C229 C232 F24 4.8(5) . . . . ?
C231 C227 C228 C229 177.7(3) . . . . ?
C232 C229 C230 C225 177.3(3) . . . . ?
B200 C201 C202 C203 169.7(3) . . . . ?
B200 C201 C206 C205 -170.1(3) . . . . ?
B200 C209 C210 C211 -174.9(3) . . . . ?
B200 C209 C214 C213 176.0(3) . . . . ?
B200 C217 C218 C219 -173.7(3) . . . . ?
B200 C217 C222 C221 174.2(3) . . . . ?
B200 C225 C226 C227 170.7(3) . . . . ?
B200 C225 C230 C229 -169.6(3) . . . . ?
O26 P2 C28 C29 -33.8(3) . . . . ?
O26 P2 C28 C33 138.5(2) . . . . ?
O26 P2 C38 C39 164.5(3) . . . . ?
O26 P2 C38 C43 -19.3(3) . . . . ?
O26 C21 C22 C23 177.7(2) . . . . ?
O27 P3 C48 C49 36.1(3) . . . . ?
O27 P3 C48 C53 -141.4(2) . . . . ?
O27 P3 C58 C59 -161.4(3) . . . . ?
O27 P3 C58 C63 26.1(3) . . . . ?
N20 C21 C22 C23 -1.2(4) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C4 C9 C10 C11 -177.9(3) . . . . ?
C4 C9 C10 C15 0.5(4) . . . . ?
C5 C4 C9 C8 -1.4(4) . . . . ?
C5 C4 C9 C10 178.4(3) . . . . ?
C5 C6 C7 C8 -0.5(6) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C7 C8 C9 C4 0.8(5) . . . . ?
C7 C8 C9 C10 -179.0(3) . . . . ?
C8 C9 C10 C11 1.9(5) . . . . ?
C8 C9 C10 C15 -179.7(3) . . . . ?
C9 C4 C5 C6 1.1(5) . . . . ?
C9 C10 C11 C12 177.7(3) . . . . ?
C9 C10 C15 Ir1 -0.8(3) . . . . ?
C9 C10 C15 C14 -178.8(3) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C11 C10 C15 Ir1 177.6(2) . . . . ?
C11 C10 C15 C14 -0.4(4) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C13 C14 C15 Ir1 -176.6(2) . . . . ?
C13 C14 C15 C10 1.2(4) . . . . ?
C15 C10 C11 C12 -0.6(5) . . . . ?
C21 N20 C25 O27 175.9(2) . . . . ?
C21 N20 C25 C24 -3.1(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 O27 -177.4(3) . . . . ?
C23 C24 C25 N20 1.5(4) . . . . ?
C25 N20 C21 O26 -176.0(2) . . . . ?
C25 N20 C21 C22 2.9(4) . . . . ?
C28 P2 O26 C21 -122.4(2) . . . . ?
C28 P2 C38 C39 60.2(3) . . . . ?
C28 P2 C38 C43 -123.7(2) . . . . ?
C28 C29 C30 C31 1.6(5) . . . . ?
C28 C29 C34 F35 -29.0(4) . . . . ?
C28 C29 C34 F36 92.8(3) . . . . ?
C28 C29 C34 F37 -148.6(3) . . . . ?
C29 C28 C33 C32 2.6(5) . . . . ?
C29 C30 C31 C32 1.5(6) . . . . ?
C30 C29 C34 F35 153.3(3) . . . . ?
C30 C29 C34 F36 -84.9(3) . . . . ?
C30 C29 C34 F37 33.7(4) . . . . ?
C30 C31 C32 C33 -2.6(6) . . . . ?
C31 C32 C33 C28 0.5(5) . . . . ?
C33 C28 C29 C30 -3.6(4) . . . . ?
C33 C28 C29 C34 178.8(3) . . . . ?
C34 C29 C30 C31 179.4(3) . . . . ?
C38 P2 O26 C21 123.2(2) . . . . ?
C38 P2 C28 C29 71.1(3) . . . . ?
C38 P2 C28 C33 -116.6(2) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C38 C39 C44 F45 -89.9(4) . . . . ?
C38 C39 C44 F46 149.8(3) . . . . ?
C38 C39 C44 F47 29.3(4) . . . . ?
C39 C38 C43 C42 0.4(5) . . . . ?
C39 C40 C41 C42 1.5(5) . . . . ?
C40 C39 C44 F45 87.4(4) . . . . ?
C40 C39 C44 F46 -32.9(4) . . . . ?
C40 C39 C44 F47 -153.4(3) . . . . ?
C40 C41 C42 C43 -2.1(6) . . . . ?
C41 C42 C43 C38 1.2(5) . . . . ?
C43 C38 C39 C40 -1.0(4) . . . . ?
C43 C38 C39 C44 176.2(3) . . . . ?
C44 C39 C40 C41 -177.3(3) . . . . ?
C48 P3 O27 C25 124.0(2) . . . . ?
C48 P3 C58 C59 -55.6(3) . . . . ?
C48 P3 C58 C63 131.9(2) . . . . ?
C48 C49 C50 C51 -1.2(5) . . . . ?
C48 C49 C54 F55 38.4(4) . . . . ?
C48 C49 C54 F56 157.5(3) . . . . ?
C48 C49 C54 F57 -82.8(4) . . . . ?
C49 C48 C53 C52 -0.7(5) . . . . ?
C49 C50 C51 C52 -0.5(6) . . . . ?
C50 C49 C54 F55 -143.4(3) . . . . ?
C50 C49 C54 F56 -24.2(4) . . . . ?
C50 C49 C54 F57 95.5(4) . . . . ?
C50 C51 C52 C53 1.6(5) . . . . ?
C51 C52 C53 C48 -1.0(5) . . . . ?
C53 C48 C49 C50 1.8(4) . . . . ?
C53 C48 C49 C54 -180.0(3) . . . . ?
C54 C49 C50 C51 -179.6(3) . . . . ?
C58 P3 O27 C25 -121.8(2) . . . . ?
C58 P3 C48 C49 -69.9(3) . . . . ?
C58 P3 C48 C53 112.5(2) . . . . ?
C58 C59 C60 C61 0.7(5) . . . . ?
C58 C59 C64 F65 -45.2(4) . . . . ?
C58 C59 C64 F66 74.4(4) . . . . ?
C58 C59 C64 F67 -166.4(3) . . . . ?
C59 C58 C63 C62 -1.4(5) . . . . ?
C59 C60 C61 C62 -2.3(6) . . . . ?
C60 C59 C64 F65 137.0(3) . . . . ?
C60 C59 C64 F66 -103.4(3) . . . . ?
C60 C59 C64 F67 15.8(4) . . . . ?
C60 C61 C62 C63 2.0(6) . . . . ?
C61 C62 C63 C58 -0.1(5) . . . . ?
C63 C58 C59 C60 1.1(4) . . . . ?
C63 C58 C59 C64 -176.6(3) . . . . ?
C64 C59 C60 C61 178.6(3) . . . . ?

_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 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.802
