# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_20221214_zm_agd_yxznphw_0m
_database_code_depnum_ccdc_archive 'CCDC 2288448'
loop_
_audit_author_name
_audit_author_address
'Bihai Tong'
;Anhui University of Technology
China
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H30 F21 Ir N4 O2 S2'
_chemical_formula_sum            'C54 H30 F21 Ir N4 O2 S2'
_chemical_formula_weight         1422.14
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.4400(6)
_cell_length_b                   19.8885(6)
_cell_length_c                   18.0057(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.3530(10)
_cell_angle_gamma                90
_cell_volume                     5401.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.668
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1064 before and 0.0786 after correction.
The Ratio of minimum to maximum transmission is 0.8998.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90635
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                17210
_reflns_number_total             22356
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.102(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1707
_refine_ls_number_reflns         22356
_refine_ls_number_restraints     378
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+5.3124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.898(13)
 0.102(13)
2. 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
3. Restrained distances
 F7A-C80
 1.3 with sigma of 0.02
4. Rigid bond restraints
 F5, F5A, F39, F39A, F41, F41A, C2, C109
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F3, F3A, F15, F15A, F37, F37A, C47, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F16, F16A, F23, F23A, F28, F28A, C29, C87
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F24, F24A, F31, F31A, F34, F34A, C73, C88
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(F16) \\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F28A) \\sim Ueq, Uanis(F28)
\\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(F7) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(F33A)
\\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F24) \\sim Ueq,
Uanis(F31) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(F31A)
\\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(F34A) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F39) \\sim Ueq, Uanis(F41) \\sim Ueq, Uanis(F39A) \\sim Ueq, Uanis(F41A)
\\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(F29) \\sim Ueq, Uanis(F42) \\sim Ueq, Uanis(F29A) \\sim Ueq, Uanis(F42A)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F15) \\sim Ueq,
Uanis(F37) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F37A)
\\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq,
Uanis(F40) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F40A)
\\sim Ueq, Uanis(F19A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(F25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F21) \\sim Ueq, Uanis(F17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F42A) \\sim Ueq, Uanis(F29A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
6. Others
 Sof(F39A)=Sof(F41A)=Sof(F5A)=1-FVAR(1)
 Sof(F5)=Sof(F39)=Sof(F41)=FVAR(1)
 Sof(F3A)=Sof(F37A)=Sof(F15A)=1-FVAR(2)
 Sof(F3)=Sof(F15)=Sof(F37)=FVAR(2)
 Sof(F29A)=Sof(F42A)=1-FVAR(3)
 Sof(F29)=Sof(F42)=FVAR(3)
 Sof(F33A)=Sof(F7A)=Sof(F2A)=1-FVAR(4)
 Sof(F2)=Sof(F7)=Sof(F33)=FVAR(4)
 Sof(F18A)=Sof(F40A)=Sof(F19A)=1-FVAR(5)
 Sof(F18)=Sof(F19)=Sof(F40)=FVAR(5)
 Sof(F23A)=Sof(F16A)=Sof(F28A)=1-FVAR(6)
 Sof(F16)=Sof(F23)=Sof(F28)=FVAR(6)
 Sof(F31A)=Sof(F24A)=Sof(F34A)=1-FVAR(7)
 Sof(F24)=Sof(F31)=Sof(F34)=FVAR(7)
7.a Ternary CH refined with riding coordinates:
 C92(H92), C45(H45)
7.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C107(H10A,H10B), C7(H7A,H7B), C53(H53A,H53B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C26(H26), C28(H28), C34(H34), C38(H38), C42(H42), C43(H43), C44(H44),
 C58(H58), C62(H62), C78(H78), C84(H84), C86(H86), C91(H91), C98(H98),
 C108(H108), C12(H12), C13(H13), C17(H17), C21(H21), C25(H25), C33(H33),
 C41(H41), C55(H55), C69(H69), C70(H70), C72(H72), C75(H75), C81(H81), C96(H96),
  C102(H102), C104(H104)
7.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C49(H49A,H49B,H49C), C65(H65A,H65B,H65C), C31(H31A,H31B,
 H31C), C51(H51A,H51B,H51C), C95(H95A,H95B,H95C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.80132(3) 0.46201(2) 0.50063(3) 0.03094(17) Uani 1 1 d . . . . .
S1 S 0.8724(3) 0.3455(3) 0.2297(3) 0.0479(12) Uani 1 1 d . . . . .
S4 S 0.6229(3) 0.4133(3) 0.7418(2) 0.0441(11) Uani 1 1 d . . . . .
F2 F 1.3634(14) 0.427(2) 0.6470(12) 0.090(10) Uani 0.58(4) 1 d . U P A 1
F4 F 0.5509(9) 0.2436(8) 0.2460(9) 0.086(5) Uani 1 1 d . . . . .
F7 F 1.246(3) 0.382(2) 0.6612(17) 0.104(12) Uani 0.58(4) 1 d . U P A 1
F8 F 0.2848(10) 0.7360(8) 0.5527(12) 0.111(6) Uani 1 1 d . . . . .
F9 F 0.8030(19) 0.6655(12) 0.3420(12) 0.226(16) Uani 1 1 d . . . . .
F10 F 0.4667(9) 0.3295(8) 0.2198(9) 0.078(4) Uani 1 1 d . . . . .
F11 F 0.2720(10) 0.6467(11) 0.4948(12) 0.129(7) Uani 1 1 d . . . . .
F12 F 0.5764(9) 0.3201(8) 0.1664(7) 0.080(4) Uani 1 1 d . . . . .
F13 F 0.8244(12) 0.1534(8) 0.6845(13) 0.141(9) Uani 1 1 d . . . . .
F16 F 0.5262(19) 0.8446(12) 0.477(2) 0.122(8) Uani 0.76(2) 1 d . U P B 1
F17 F 0.846(2) 0.2111(11) 0.7700(12) 0.188(10) Uani 1 1 d . U . . .
F21 F 0.7137(16) 0.1933(11) 0.7067(15) 0.166(10) Uani 1 1 d . U . . .
F22 F 0.7792(11) 0.7235(7) 0.4321(10) 0.099(5) Uani 1 1 d . . . . .
F23 F 0.5705(19) 0.7809(13) 0.4069(15) 0.123(8) Uani 0.76(2) 1 d . U P B 1
F24 F 1.4000(17) 0.5197(19) 0.4115(18) 0.125(10) Uani 0.71(3) 1 d . U P C 1
F28 F 0.6659(15) 0.8012(11) 0.5208(17) 0.114(8) Uani 0.76(2) 1 d . U P B 1
F30 F 0.6831(10) 0.6552(7) 0.3801(9) 0.103(5) Uani 1 1 d . . . . .
F31 F 1.3556(15) 0.4364(13) 0.3431(13) 0.093(7) Uani 0.71(3) 1 d . U P C 1
F33 F 1.259(3) 0.490(2) 0.6670(17) 0.106(12) Uani 0.58(4) 1 d . U P A 1
F34 F 1.2882(14) 0.5240(13) 0.3135(14) 0.089(7) Uani 0.71(3) 1 d . U P C 1
F38 F 0.3055(10) 0.6438(12) 0.6115(12) 0.147(9) Uani 1 1 d . . . . .
O1 O 0.7785(9) 0.5511(7) 0.4352(8) 0.046(3) Uani 1 1 d . . . . .
O2 O 0.9010(7) 0.5123(6) 0.5829(6) 0.036(3) Uani 1 1 d . . . . .
N1 N 0.9709(8) 0.4438(7) 0.4544(8) 0.037(4) Uani 1 1 d . . . . .
N3 N 0.7146(8) 0.4863(7) 0.5656(8) 0.034(3) Uani 1 1 d . . . . .
N6 N 0.8843(8) 0.4325(7) 0.4333(7) 0.032(3) Uani 1 1 d . . . . .
N8 N 0.6670(10) 0.5431(8) 0.5527(8) 0.040(4) Uani 1 1 d . . . . .
C1 C 0.8107(11) 0.3783(8) 0.5644(10) 0.034(4) Uani 1 1 d . . . . .
C4 C 0.6994(11) 0.3560(9) 0.2987(11) 0.040(4) Uani 1 1 d . . . . .
H4 H 0.723886 0.339012 0.258357 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7543(11) 0.3790(9) 0.6174(9) 0.032(4) Uani 1 1 d . . . . .
C8 C 0.7525(11) 0.3887(9) 0.3595(10) 0.034(4) Uani 1 1 d . . . . .
C18 C 0.8848(13) 0.6195(10) 0.5149(11) 0.045(5) Uani 1 1 d . . . . .
C19 C 0.9370(16) 0.6601(11) 0.6705(13) 0.071(6) Uani 1 1 d . . . . .
H19A H 0.974479 0.682038 0.715398 0.085 Uiso 1 1 calc R U . . .
H19B H 0.887783 0.635898 0.686155 0.085 Uiso 1 1 calc R U . . .
C26 C 1.0390(14) 0.3702(11) 0.2832(11) 0.047(5) Uani 1 1 d . . . . .
H26 H 1.101632 0.372045 0.289317 0.057 Uiso 1 1 calc R U . . .
C28 C 0.4584(16) 0.7323(11) 0.5245(13) 0.069(6) Uani 1 1 d . . . . .
H28 H 0.425801 0.772781 0.512350 0.083 Uiso 1 1 calc R U . . .
C29 C 0.5795(19) 0.7921(11) 0.4852(18) 0.085(5) Uani 1 1 d . U . . .
C30 C 0.9910(10) 0.3937(9) 0.3369(8) 0.031(4) Uani 1 1 d . . . . .
C32 C 0.5554(11) 0.6209(10) 0.5708(11) 0.041(4) Uani 1 1 d . . . . .
C34 C 0.5729(11) 0.3712(11) 0.3546(12) 0.050(5) Uani 1 1 d . . . . .
H34 H 0.511491 0.364796 0.352809 0.060 Uiso 1 1 calc R U . . .
C36 C 0.5981(10) 0.5189(10) 0.6563(11) 0.040(4) Uani 1 1 d . . . . .
C37 C 1.0594(12) 0.5658(10) 0.6811(11) 0.054(5) Uani 1 1 d . . . . .
H37A H 1.077695 0.586756 0.731299 0.081 Uiso 1 1 calc R U . . .
H37B H 1.111493 0.559141 0.658965 0.081 Uiso 1 1 calc R U . . .
H37C H 1.031587 0.522284 0.686283 0.081 Uiso 1 1 calc R U . . .
C38 C 1.1781(10) 0.4615(12) 0.3946(10) 0.044(4) Uani 1 1 d . . . . .
H38 H 1.156587 0.468730 0.341745 0.053 Uiso 1 1 calc R U . . .
C40 C 0.8171(13) 0.6084(11) 0.4549(11) 0.048(5) Uani 1 1 d . . . . .
C42 C 0.8688(11) 0.3250(10) 0.5650(10) 0.037(4) Uani 1 1 d . . . . .
H42 H 0.910839 0.325678 0.533416 0.044 Uiso 1 1 calc R U . . .
C43 C 0.5924(15) 0.6756(10) 0.5417(14) 0.061(6) Uani 1 1 d . . . . .
H43 H 0.653244 0.675338 0.539223 0.074 Uiso 1 1 calc R U . . .
C44 C 1.2976(12) 0.4634(18) 0.5006(12) 0.066(7) Uani 1 1 d . . . . .
H44 H 1.359090 0.469532 0.521074 0.079 Uiso 1 1 calc R U . . .
C48 C 0.6099(11) 0.5591(9) 0.5942(10) 0.038(4) Uani 1 1 d . . . . .
C49 C 1.0709(13) 0.6206(10) 0.5164(11) 0.064(5) Uani 1 1 d . . . . .
H49A H 1.033278 0.583050 0.493760 0.096 Uiso 1 1 calc R U . . .
H49B H 1.128390 0.603212 0.543706 0.096 Uiso 1 1 calc R U . . .
H49C H 1.079977 0.651344 0.476271 0.096 Uiso 1 1 calc R U . . .
C52 C 0.8036(13) 0.2681(9) 0.6585(11) 0.043(4) Uani 1 1 d . . . . .
C54 C 0.6430(10) 0.4556(10) 0.6636(8) 0.036(4) Uani 1 1 d . . . . .
C58 C 0.5576(11) 0.4763(12) 0.7623(11) 0.054(6) Uani 1 1 d . . . . .
H58 H 0.528114 0.474474 0.803486 0.065 Uiso 1 1 calc R U . . .
C59 C 1.2416(12) 0.4450(10) 0.5490(10) 0.049(5) Uani 1 1 d . . . . .
C60 C 0.7149(9) 0.4137(10) 0.4192(8) 0.031(4) Uani 1 1 d . . . . .
C62 C 0.4686(13) 0.6211(9) 0.5748(11) 0.046(5) Uani 1 1 d . . . . .
H62 H 0.443118 0.583111 0.593873 0.055 Uiso 1 1 calc R U . . .
C63 C 0.7754(19) 0.6644(14) 0.3998(16) 0.077(7) Uani 1 1 d . . . . .
C64 C 0.7959(17) 0.2082(11) 0.7065(13) 0.064(6) Uani 1 1 d . . . . .
C65 C 1.0914(14) 0.7144(10) 0.6114(11) 0.078(6) Uani 1 1 d . . . . .
H65A H 1.108196 0.742308 0.571859 0.117 Uiso 1 1 calc R U . . .
H65B H 1.144438 0.693032 0.641874 0.117 Uiso 1 1 calc R U . . .
H65C H 1.063522 0.742685 0.644280 0.117 Uiso 1 1 calc R U . . .
C67 C 0.9933(11) 0.6114(9) 0.6295(10) 0.049(4) Uani 1 1 d . . . . .
C68 C 0.8473(10) 0.3995(9) 0.3680(10) 0.035(4) Uani 1 1 d . . . . .
C71 C 0.9003(11) 0.3837(9) 0.3162(9) 0.034(4) Uani 1 1 d . . . . .
C73 C 1.2663(11) 0.4725(11) 0.4262(12) 0.049(4) Uani 1 1 d . U . . .
C76 C 0.4159(14) 0.6792(12) 0.5498(13) 0.059(6) Uani 1 1 d . . . . .
C77 C 0.9210(11) 0.5747(9) 0.5724(11) 0.040(4) Uani 1 1 d . . . . .
C78 C 0.5517(12) 0.5298(11) 0.7138(12) 0.046(5) Uani 1 1 d . . . . .
H78 H 0.519683 0.569830 0.718647 0.055 Uiso 1 1 calc R U . . .
C80 C 1.2774(15) 0.4386(11) 0.6340(12) 0.063(6) Uani 1 1 d D U . . .
C82 C 0.6998(10) 0.4386(9) 0.6162(9) 0.037(5) Uani 1 1 d . . . . .
C83 C 0.5517(13) 0.3102(12) 0.2357(13) 0.058(6) Uani 1 1 d . . . . .
C84 C 0.7484(10) 0.3230(9) 0.6610(10) 0.040(4) Uani 1 1 d . . . . .
H84 H 0.706651 0.321843 0.692858 0.048 Uiso 1 1 calc R U . . .
C85 C 1.0264(10) 0.4256(11) 0.4093(8) 0.038(4) Uani 1 1 d . . . . .
C86 C 0.8646(13) 0.2714(10) 0.6115(12) 0.048(5) Uani 1 1 d . . . . .
H86 H 0.904709 0.235124 0.611973 0.058 Uiso 1 1 calc R U . . .
C87 C 0.5391(16) 0.7314(11) 0.5158(16) 0.078(7) Uani 1 1 d . U . . .
C88 C 1.3280(16) 0.4907(15) 0.3767(16) 0.073(5) Uani 1 1 d . U . . .
C90 C 1.1189(11) 0.4395(9) 0.4398(9) 0.041(5) Uani 1 1 d . . . . .
C91 C 0.6244(11) 0.4039(10) 0.4155(9) 0.042(5) Uani 1 1 d . . . . .
H91 H 0.598384 0.419849 0.455472 0.050 Uiso 1 1 calc R U . . .
C92 C 0.9339(15) 0.6874(11) 0.5350(14) 0.066(6) Uani 1 1 d . . . . .
H92 H 0.932919 0.719297 0.491882 0.079 Uiso 1 1 calc R U . . .
C98 C 0.9814(13) 0.3444(12) 0.2211(12) 0.058(6) Uani 1 1 d . . . . .
H98 H 0.999742 0.327463 0.177626 0.070 Uiso 1 1 calc R U . . .
C100 C 0.6084(11) 0.3481(11) 0.2974(10) 0.043(4) Uani 1 1 d . . . . .
C103 C 1.0247(14) 0.6593(9) 0.5736(11) 0.067(5) Uani 1 1 d . . . . .
C106 C 0.3267(19) 0.6784(15) 0.5574(18) 0.088(8) Uani 1 1 d . . . . .
C107 C 0.9000(13) 0.7146(9) 0.6025(13) 0.079(6) Uani 1 1 d . . . . .
H10A H 0.834371 0.716532 0.591005 0.095 Uiso 1 1 calc R U . . .
H10B H 0.923820 0.760085 0.616771 0.095 Uiso 1 1 calc R U . . .
C108 C 1.1528(11) 0.4325(11) 0.5178(10) 0.044(4) Uani 1 1 d . . . . .
H108 H 1.114515 0.418950 0.549990 0.053 Uiso 1 1 calc R U . . .
Ir02 Ir 0.70454(3) 0.42269(2) -0.00402(3) 0.02915(16) Uani 1 1 d . . . . .
S2 S 0.8847(3) 0.4768(2) -0.2433(3) 0.0412(11) Uani 1 1 d . . . . .
S3 S 0.6373(3) 0.5303(3) 0.2724(3) 0.0472(11) Uani 1 1 d . . . . .
F1 F 0.9317(8) 0.5615(7) 0.3330(7) 0.065(3) Uani 1 1 d . . . . .
F3 F 0.1459(19) 0.4882(18) -0.1488(14) 0.091(9) Uani 0.60(3) 1 d . U P D 1
F5 F 0.890(3) 0.078(2) -0.014(3) 0.111(12) Uani 0.49(4) 1 d . U P E 1
F6 F 1.0400(8) 0.5537(7) 0.2779(9) 0.070(4) Uani 1 1 d . . . . .
F14 F 0.6868(11) 0.7357(7) -0.1764(9) 0.093(4) Uani 1 1 d . U . . .
F15 F 0.210(3) 0.4082(16) -0.1728(17) 0.108(10) Uani 0.60(3) 1 d . U P D 1
F18 F 0.124(2) 0.4405(19) 0.129(2) 0.119(13) Uani 0.59(3) 1 d . U P F 1
F19 F 0.140(2) 0.3352(15) 0.0964(17) 0.107(12) Uani 0.59(3) 1 d . U P F 1
F20 F 0.7315(11) 0.1667(8) 0.0467(11) 0.106(6) Uani 1 1 d . . . . .
F25 F 0.7621(14) 0.2280(7) 0.1473(10) 0.145(8) Uani 1 1 d . U . . .
F26 F 1.1968(9) 0.2411(12) -0.1294(10) 0.118(7) Uani 1 1 d . . . . .
F27 F 0.6394(10) 0.1873(6) 0.1123(7) 0.098(4) Uani 1 1 d . . . . .
F29 F 0.7075(19) 0.6649(12) -0.2758(11) 0.103(9) Uani 0.69(3) 1 d . U P G 1
F32 F 0.9519(9) 0.6367(6) 0.2550(7) 0.066(3) Uani 1 1 d . . . . .
F35 F 1.2236(10) 0.1519(9) -0.0689(12) 0.112(6) Uani 1 1 d . . . . .
F36 F 1.2420(10) 0.2462(10) -0.0129(11) 0.110(6) Uani 1 1 d . . . . .
F37 F 0.285(2) 0.491(2) -0.1704(16) 0.099(10) Uani 0.60(3) 1 d . U P D 1
F39 F 1.016(2) 0.0627(18) 0.065(3) 0.108(12) Uani 0.49(4) 1 d . U P E 1
F40 F 0.2210(17) 0.3744(16) 0.1920(14) 0.073(7) Uani 0.59(3) 1 d . U P F 1
F41 F 0.913(3) 0.113(2) 0.078(3) 0.107(11) Uani 0.49(4) 1 d . U P E 1
F42 F 0.8016(12) 0.7023(8) -0.1942(13) 0.073(6) Uani 0.69(3) 1 d . U P G 1
O3 O 0.7240(8) 0.3289(6) 0.0583(7) 0.039(3) Uani 1 1 d . . . . .
O4 O 0.5989(8) 0.3790(7) -0.0883(7) 0.040(3) Uani 1 1 d . . . . .
N2 N 0.6227(7) 0.4535(8) 0.0651(7) 0.030(3) Uani 1 1 d . . . . .
N4 N 0.7940(7) 0.4016(6) -0.0671(7) 0.024(3) Uani 1 1 d . . . . .
N5 N 0.8410(9) 0.3431(7) -0.0536(8) 0.035(3) Uani 1 1 d . . . . .
N7 N 0.5332(7) 0.4425(6) 0.0424(7) 0.033(3) Uani 1 1 d . . . . .
C2 C 0.9781(14) 0.1609(11) -0.0141(15) 0.069(6) Uani 1 1 d . U . . .
C3 C 0.7102(19) 0.2158(12) 0.0871(15) 0.072(7) Uani 1 1 d . . . . .
C5 C 0.4829(12) 0.2947(10) -0.1243(10) 0.052(5) Uani 1 1 d . . . . .
C7 C 0.4616(14) 0.2300(10) -0.0092(13) 0.076(6) Uani 1 1 d . . . . .
H7A H 0.479551 0.244330 0.044607 0.091 Uiso 1 1 calc R U . . .
H7B H 0.418616 0.192593 -0.013467 0.091 Uiso 1 1 calc R U . . .
C9 C 0.1753(14) 0.3946(14) 0.1183(16) 0.069(6) Uani 1 1 d . U . . .
C10 C 0.8077(9) 0.4475(8) -0.1171(10) 0.031(4) Uani 1 1 d . . . . .
C11 C 0.9560(12) 0.2695(10) -0.0717(11) 0.044(4) Uani 1 1 d . . . . .
C12 C 0.8820(11) 0.4754(10) 0.0815(11) 0.046(5) Uani 1 1 d . . . . .
H12 H 0.907080 0.458742 0.041399 0.055 Uiso 1 1 calc R U . . .
C13 C 1.0681(13) 0.1572(11) -0.0197(14) 0.065(6) Uani 1 1 d . . . . .
H13 H 1.105909 0.120879 0.000224 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4824(9) 0.4584(10) 0.0882(9) 0.036(4) Uani 1 1 d . . . . .
C15 C 0.5138(12) 0.4882(9) 0.1589(11) 0.044(5) Uani 1 1 d . . . . .
C16 C 0.6051(11) 0.4974(9) 0.1802(9) 0.034(4) Uani 1 1 d . . . . .
C17 C 0.9522(11) 0.4121(10) -0.2644(10) 0.045(4) Uani 1 1 d . . . . .
H17 H 0.980133 0.412880 -0.306559 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7922(9) 0.4659(11) 0.0792(10) 0.036(4) Uani 1 1 d . . . . .
C21 C 1.0421(11) 0.2677(10) -0.0799(10) 0.043(4) Uani 1 1 d . . . . .
H21 H 1.065585 0.305257 -0.101591 0.052 Uiso 1 1 calc R U . . .
C22 C 0.6620(10) 0.4797(8) 0.1328(8) 0.030(4) Uani 1 1 d . . . . .
C23 C 1.0960(11) 0.2120(10) -0.0573(11) 0.043(4) Uani 1 1 d . . . . .
C24 C 0.5696(11) 0.3210(10) -0.0773(9) 0.040(4) Uani 1 1 d . . . . .
C25 C 0.8118(10) 0.5231(9) 0.2021(9) 0.036(4) Uani 1 1 d . . . . .
H25 H 0.787604 0.538787 0.243176 0.043 Uiso 1 1 calc R U . . .
C27 C 0.9115(10) 0.3724(9) -0.1563(9) 0.033(4) Uani 1 1 d . . . . .
C31 C 0.4471(13) 0.3321(15) -0.1962(12) 0.085(8) Uani 1 1 d . . . . .
H31A H 0.438317 0.379404 -0.184391 0.127 Uiso 1 1 calc R U . . .
H31B H 0.390360 0.312396 -0.221607 0.127 Uiso 1 1 calc R U . . .
H31C H 0.489293 0.329122 -0.229734 0.127 Uiso 1 1 calc R U . . .
C33 C 0.3294(10) 0.4275(12) 0.1006(10) 0.044(4) Uani 1 1 d . . . . .
H33 H 0.352095 0.419125 0.153072 0.053 Uiso 1 1 calc R U . . .
C35 C 0.7093(13) 0.6205(10) -0.1542(13) 0.054(5) Uani 1 1 d . . . . .
C39 C 0.6767(13) 0.2785(9) 0.0371(11) 0.044(5) Uani 1 1 d . . . . .
C41 C 0.4716(15) 0.5118(12) 0.2193(12) 0.053(6) Uani 1 1 d . . . . .
H41 H 0.409468 0.510180 0.216293 0.064 Uiso 1 1 calc R U . . .
C45 C 0.5443(14) 0.2108(10) -0.0435(13) 0.060(5) Uani 1 1 d . . . . .
H45 H 0.571136 0.165979 -0.027260 0.072 Uiso 1 1 calc R U . . .
C46 C 0.8662(10) 0.4312(9) -0.1663(9) 0.036(4) Uani 1 1 d . . . . .
C47 C 0.2284(15) 0.4663(16) -0.1344(13) 0.072(5) Uani 1 1 d . U . . .
C50 C 0.3847(11) 0.4486(9) 0.0560(10) 0.040(4) Uani 1 1 d . . . . .
C51 C 0.4287(12) 0.1736(9) -0.1638(11) 0.070(5) Uani 1 1 d . . . . .
H51A H 0.447840 0.126488 -0.161774 0.105 Uiso 1 1 calc R U . . .
H51B H 0.404462 0.186371 -0.216680 0.105 Uiso 1 1 calc R U . . .
H51C H 0.383052 0.179089 -0.133929 0.105 Uiso 1 1 calc R U . . .
C53 C 0.4226(11) 0.2924(9) -0.0647(11) 0.064(5) Uani 1 1 d . . . . .
H53A H 0.359962 0.284433 -0.089968 0.077 Uiso 1 1 calc R U . . .
H53B H 0.426667 0.335069 -0.035827 0.077 Uiso 1 1 calc R U . . .
C55 C 0.5296(14) 0.5358(11) 0.2793(11) 0.054(5) Uani 1 1 d . . . . .
H55 H 0.512047 0.554471 0.322323 0.064 Uiso 1 1 calc R U . . .
C56 C 0.2393(10) 0.4179(12) 0.0697(11) 0.052(5) Uani 1 1 d . . . . .
C57 C 0.7560(10) 0.4892(8) 0.1396(9) 0.032(4) Uani 1 1 d . . . . .
C61 C 0.8999(10) 0.3295(8) -0.0963(11) 0.035(4) Uani 1 1 d . . . . .
C66 C 0.8991(11) 0.5332(9) 0.2031(11) 0.042(4) Uani 1 1 d . . . . .
C69 C 0.9601(11) 0.3611(10) -0.2142(11) 0.041(4) Uani 1 1 d . . . . .
H69 H 0.994267 0.321804 -0.217099 0.049 Uiso 1 1 calc R U . . .
C70 C 0.7635(12) 0.5662(9) -0.1584(11) 0.047(5) Uani 1 1 d . . . . .
H70 H 0.804719 0.566920 -0.190687 0.056 Uiso 1 1 calc R U . . .
C72 C 0.3526(11) 0.4607(12) -0.0195(9) 0.046(4) Uani 1 1 d . . . . .
H72 H 0.391492 0.475098 -0.050708 0.055 Uiso 1 1 calc R U . . .
C74 C 0.9552(13) 0.5715(10) 0.2697(12) 0.049(5) Uani 1 1 d . . . . .
C75 C 0.6455(12) 0.5630(9) -0.0646(11) 0.042(4) Uani 1 1 d . . . . .
H75 H 0.604158 0.563756 -0.032354 0.051 Uiso 1 1 calc R U . . .
C79 C 0.6973(10) 0.5051(9) -0.0639(9) 0.035(4) Uani 1 1 d . . . . .
C81 C 0.2053(9) 0.4297(17) -0.0081(9) 0.050(6) Uani 1 1 d . . . . .
H81 H 0.144318 0.422477 -0.029998 0.060 Uiso 1 1 calc R U . . .
C89 C 0.7558(11) 0.5096(9) -0.1132(11) 0.039(4) Uani 1 1 d . . . . .
C93 C 1.1904(13) 0.2120(13) -0.0653(17) 0.070(7) Uani 1 1 d . . . . .
C94 C 0.2622(12) 0.4517(12) -0.0511(12) 0.057(5) Uani 1 1 d . U . . .
C95 C 0.5810(15) 0.2073(14) -0.1706(15) 0.091(9) Uani 1 1 d . . . . .
H95A H 0.630965 0.236831 -0.149395 0.136 Uiso 1 1 calc R U . . .
H95B H 0.560061 0.217002 -0.224791 0.136 Uiso 1 1 calc R U . . .
H95C H 0.600243 0.160256 -0.164147 0.136 Uiso 1 1 calc R U . . .
C96 C 0.9360(11) 0.5095(11) 0.1431(11) 0.045(5) Uani 1 1 d . . . . .
H96 H 0.997066 0.516535 0.144047 0.055 Uiso 1 1 calc R U . . .
C97 C 0.7126(17) 0.6820(13) -0.2019(15) 0.073(7) Uani 1 1 d . U . . .
C99 C 0.6066(14) 0.2699(10) -0.0232(12) 0.047(5) Uani 1 1 d . . . . .
C101 C 0.5087(11) 0.2187(8) -0.1306(11) 0.060(4) Uani 1 1 d . . . . .
C102 C 0.6504(12) 0.6204(10) -0.1099(10) 0.046(4) Uani 1 1 d . . . . .
H102 H 0.612636 0.657887 -0.108768 0.055 Uiso 1 1 calc R U . . .
C104 C 0.9236(15) 0.2147(11) -0.0368(14) 0.065(6) Uani 1 1 d . . . . .
H104 H 0.864642 0.214912 -0.029056 0.078 Uiso 1 1 calc R U . . .
F39A F 0.951(3) 0.129(2) 0.111(2) 0.128(12) Uani 0.51(4) 1 d . U P E 2
F41A F 0.852(2) 0.0928(19) 0.004(2) 0.097(9) Uani 0.51(4) 1 d . U P E 2
F5A F 0.972(3) 0.0428(15) 0.008(3) 0.098(11) Uani 0.51(4) 1 d . U P E 2
C109 C 0.9507(18) 0.1071(13) 0.0370(17) 0.086(6) Uani 1 1 d . U . . .
F3A F 0.237(3) 0.534(2) -0.147(2) 0.101(12) Uani 0.40(3) 1 d . U P D 2
F37A F 0.282(4) 0.437(3) -0.174(3) 0.117(15) Uani 0.40(3) 1 d . U P D 2
F15A F 0.154(3) 0.441(3) -0.167(3) 0.116(14) Uani 0.40(3) 1 d . U P D 2
F29A F 0.621(2) 0.6890(18) -0.262(2) 0.063(11) Uani 0.31(3) 1 d . U P G 2
F42A F 0.756(2) 0.6782(17) -0.252(2) 0.047(9) Uani 0.31(3) 1 d . U P G 2
F33A F 1.215(2) 0.429(3) 0.6704(17) 0.084(12) Uani 0.42(4) 1 d . U P A 2
F7A F 1.316(4) 0.379(2) 0.649(3) 0.123(18) Uani 0.42(4) 1 d D U P A 2
F2A F 1.316(3) 0.495(2) 0.663(2) 0.099(15) Uani 0.42(4) 1 d . U P A 2
F18A F 0.0900(15) 0.3921(17) 0.0730(17) 0.065(11) Uani 0.41(3) 1 d . U P F 2
F40A F 0.166(2) 0.452(2) 0.165(2) 0.073(11) Uani 0.41(3) 1 d . U P F 2
F19A F 0.199(3) 0.348(2) 0.156(3) 0.091(14) Uani 0.41(3) 1 d . U P F 2
F23A F 0.634(4) 0.790(3) 0.462(4) 0.073(13) Uani 0.24(2) 1 d . U P B 2
F16A F 0.563(3) 0.847(2) 0.521(3) 0.053(9) Uani 0.24(2) 1 d . U P B 2
F28A F 0.626(4) 0.831(3) 0.573(4) 0.103(13) Uani 0.24(2) 1 d . U P B 2
F31A F 1.308(4) 0.471(4) 0.313(3) 0.097(14) Uani 0.29(3) 1 d . U P C 2
F24A F 1.409(3) 0.471(3) 0.406(3) 0.073(12) Uani 0.29(3) 1 d . U P C 2
F34A F 1.349(4) 0.560(3) 0.379(3) 0.083(12) Uani 0.29(3) 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.115(13) . ?
Ir1 O2 2.142(11) . ?
Ir1 N3 2.016(11) . ?
Ir1 N6 2.030(11) . ?
Ir1 C1 2.009(15) . ?
Ir1 C60 2.003(16) . ?
S1 C71 1.702(17) . ?
S1 C98 1.722(19) . ?
S4 C54 1.723(16) . ?
S4 C58 1.70(2) . ?
F2 C80 1.32(3) . ?
F4 C83 1.34(3) . ?
F7 C80 1.35(4) . ?
F8 C106 1.31(3) . ?
F9 C63 1.21(3) . ?
F10 C83 1.34(2) . ?
F11 C106 1.40(3) . ?
F12 C83 1.39(3) . ?
F13 C64 1.27(3) . ?
F16 C29 1.32(3) . ?
F17 C64 1.24(3) . ?
F21 C64 1.30(3) . ?
F22 C63 1.31(3) . ?
F23 C29 1.40(4) . ?
F24 C88 1.29(4) . ?
F28 C29 1.36(4) . ?
F30 C63 1.40(3) . ?
F31 C88 1.35(4) . ?
F33 C80 1.24(3) . ?
F34 C88 1.35(4) . ?
F38 C106 1.29(3) . ?
O1 C40 1.30(3) . ?
O2 C77 1.30(2) . ?
N1 N6 1.328(18) . ?
N1 C85 1.351(17) . ?
N3 N8 1.34(2) . ?
N3 C82 1.37(2) . ?
N6 C68 1.36(2) . ?
N8 C48 1.31(2) . ?
C1 C6 1.42(2) . ?
C1 C42 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C8 1.38(2) . ?
C4 C100 1.41(2) . ?
C6 C82 1.45(2) . ?
C6 C84 1.38(2) . ?
C8 C60 1.42(2) . ?
C8 C68 1.45(2) . ?
C18 C40 1.35(3) . ?
C18 C77 1.39(3) . ?
C18 C92 1.55(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C67 1.59(3) . ?
C19 C107 1.64(3) . ?
C26 H26 0.9500 . ?
C26 C30 1.42(2) . ?
C26 C98 1.37(3) . ?
C28 H28 0.9500 . ?
C28 C76 1.37(3) . ?
C28 C87 1.29(3) . ?
C29 C87 1.51(3) . ?
C29 F23A 1.02(6) . ?
C29 F16A 1.33(5) . ?
C29 F28A 1.77(7) . ?
C30 C71 1.38(2) . ?
C30 C85 1.45(2) . ?
C32 C43 1.38(3) . ?
C32 C48 1.50(3) . ?
C32 C62 1.36(2) . ?
C34 H34 0.9500 . ?
C34 C91 1.37(3) . ?
C34 C100 1.35(2) . ?
C36 C48 1.42(2) . ?
C36 C54 1.43(3) . ?
C36 C78 1.40(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C67 1.52(3) . ?
C38 H38 0.9500 . ?
C38 C73 1.38(2) . ?
C38 C90 1.42(2) . ?
C40 C63 1.54(3) . ?
C42 H42 0.9500 . ?
C42 C86 1.37(3) . ?
C43 H43 0.9500 . ?
C43 C87 1.40(3) . ?
C44 H44 0.9500 . ?
C44 C59 1.40(3) . ?
C44 C73 1.33(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C103 1.57(3) . ?
C52 C64 1.49(3) . ?
C52 C84 1.39(2) . ?
C52 C86 1.39(2) . ?
C54 C82 1.39(2) . ?
C58 H58 0.9500 . ?
C58 C78 1.37(3) . ?
C59 C80 1.52(3) . ?
C59 C108 1.39(3) . ?
C60 C91 1.40(2) . ?
C62 H62 0.9500 . ?
C62 C76 1.43(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C103 1.56(2) . ?
C67 C77 1.53(2) . ?
C67 C103 1.54(2) . ?
C68 C71 1.40(2) . ?
C73 C88 1.48(3) . ?
C76 C106 1.41(3) . ?
C78 H78 0.9500 . ?
C80 F33A 1.29(4) . ?
C80 F7A 1.33(3) . ?
C80 F2A 1.33(4) . ?
C83 C100 1.47(3) . ?
C84 H84 0.9500 . ?
C85 C90 1.44(2) . ?
C86 H86 0.9500 . ?
C88 F31A 1.18(6) . ?
C88 F24A 1.31(5) . ?
C88 F34A 1.41(6) . ?
C90 C108 1.40(2) . ?
C91 H91 0.9500 . ?
C92 H92 1.0000 . ?
C92 C103 1.53(3) . ?
C92 C107 1.52(3) . ?
C98 H98 0.9500 . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 H108 0.9500 . ?
Ir02 O3 2.164(12) . ?
Ir02 O4 2.158(12) . ?
Ir02 N2 2.047(10) . ?
Ir02 N4 2.011(11) . ?
Ir02 C20 1.987(17) . ?
Ir02 C79 1.952(18) . ?
S2 C17 1.747(17) . ?
S2 C46 1.732(17) . ?
S3 C16 1.754(18) . ?
S3 C55 1.70(2) . ?
F1 C74 1.28(2) . ?
F3 C47 1.32(3) . ?
F5 C109 1.30(4) . ?
F6 C74 1.33(2) . ?
F14 C97 1.26(3) . ?
F15 C47 1.34(4) . ?
F18 C9 1.25(4) . ?
F19 C9 1.32(4) . ?
F20 C3 1.30(3) . ?
F25 C3 1.23(3) . ?
F26 C93 1.31(3) . ?
F27 C3 1.39(3) . ?
F29 C97 1.36(3) . ?
F32 C74 1.32(2) . ?
F35 C93 1.31(3) . ?
F36 C93 1.29(3) . ?
F37 C47 1.29(4) . ?
F39 C109 1.35(3) . ?
F40 C9 1.42(4) . ?
F41 C109 1.04(4) . ?
F42 C97 1.41(3) . ?
O3 C39 1.25(2) . ?
O4 C24 1.27(2) . ?
N2 N7 1.372(16) . ?
N2 C22 1.34(2) . ?
N4 N5 1.366(18) . ?
N4 C10 1.331(19) . ?
N5 C61 1.34(2) . ?
N7 C14 1.295(18) . ?
C2 C13 1.42(3) . ?
C2 C104 1.37(3) . ?
C2 C109 1.53(3) . ?
C3 C39 1.56(3) . ?
C5 C24 1.52(2) . ?
C5 C31 1.49(3) . ?
C5 C53 1.56(2) . ?
C5 C101 1.57(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C45 1.58(3) . ?
C7 C53 1.63(3) . ?
C9 C56 1.53(3) . ?
C9 F18A 1.39(4) . ?
C9 F40A 1.44(5) . ?
C9 F19A 1.16(5) . ?
C10 C46 1.431(19) . ?
C10 C89 1.48(2) . ?
C11 C21 1.37(2) . ?
C11 C61 1.48(2) . ?
C11 C104 1.40(3) . ?
C12 H12 0.9500 . ?
C12 C20 1.39(2) . ?
C12 C96 1.41(3) . ?
C13 H13 0.9500 . ?
C13 C23 1.40(3) . ?
C14 C15 1.39(3) . ?
C14 C50 1.51(2) . ?
C15 C16 1.39(3) . ?
C15 C41 1.46(2) . ?
C16 C22 1.40(2) . ?
C17 H17 0.9500 . ?
C17 C69 1.35(3) . ?
C20 C57 1.40(2) . ?
C21 H21 0.9500 . ?
C21 C23 1.39(3) . ?
C22 C57 1.44(2) . ?
C23 C93 1.49(3) . ?
C24 C99 1.44(3) . ?
C25 H25 0.9500 . ?
C25 C57 1.43(2) . ?
C25 C66 1.36(2) . ?
C27 C46 1.35(2) . ?
C27 C61 1.42(2) . ?
C27 C69 1.43(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C50 1.36(2) . ?
C33 C56 1.40(2) . ?
C35 C70 1.38(3) . ?
C35 C97 1.50(3) . ?
C35 C102 1.33(2) . ?
C39 C99 1.37(3) . ?
C41 H41 0.9500 . ?
C41 C55 1.34(3) . ?
C45 H45 1.0000 . ?
C45 C99 1.51(3) . ?
C45 C101 1.56(3) . ?
C47 C94 1.51(3) . ?
C47 F3A 1.37(5) . ?
C47 F37A 1.34(5) . ?
C47 F15A 1.27(5) . ?
C50 C72 1.37(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C101 1.54(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 H55 0.9500 . ?
C56 C81 1.41(3) . ?
C66 C74 1.52(3) . ?
C66 C96 1.41(2) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C70 C89 1.41(2) . ?
C72 H72 0.9500 . ?
C72 C94 1.40(3) . ?
C75 H75 0.9500 . ?
C75 C79 1.40(2) . ?
C75 C102 1.41(3) . ?
C79 C89 1.40(2) . ?
C81 H81 0.9500 . ?
C81 C94 1.36(3) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C101 1.47(3) . ?
C96 H96 0.9500 . ?
C97 F29A 1.59(4) . ?
C97 F42A 1.24(4) . ?
C102 H102 0.9500 . ?
C104 H104 0.9500 . ?
F39A C109 1.40(5) . ?
F41A C109 1.55(5) . ?
F5A C109 1.45(4) . ?
F16A F28A 1.24(7) . ?

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
O1 Ir1 O2 90.2(5) . . ?
N3 Ir1 O1 94.0(5) . . ?
N3 Ir1 O2 87.4(5) . . ?
N3 Ir1 N6 176.6(5) . . ?
N6 Ir1 O1 87.8(5) . . ?
N6 Ir1 O2 95.5(5) . . ?
C1 Ir1 O1 174.3(5) . . ?
C1 Ir1 O2 92.2(6) . . ?
C1 Ir1 N3 80.9(6) . . ?
C1 Ir1 N6 97.2(6) . . ?
C60 Ir1 O1 89.3(7) . . ?
C60 Ir1 O2 175.8(5) . . ?
C60 Ir1 N3 96.8(6) . . ?
C60 Ir1 N6 80.3(6) . . ?
C60 Ir1 C1 88.7(7) . . ?
C71 S1 C98 91.6(9) . . ?
C58 S4 C54 92.1(9) . . ?
C40 O1 Ir1 124.8(13) . . ?
C77 O2 Ir1 120.2(12) . . ?
N6 N1 C85 120.8(14) . . ?
N8 N3 Ir1 120.5(10) . . ?
N8 N3 C82 122.5(12) . . ?
C82 N3 Ir1 116.6(10) . . ?
N1 N6 Ir1 120.4(10) . . ?
N1 N6 C68 122.7(12) . . ?
C68 N6 Ir1 116.9(10) . . ?
C48 N8 N3 121.0(14) . . ?
C6 C1 Ir1 113.3(11) . . ?
C42 C1 Ir1 127.2(12) . . ?
C42 C1 C6 119.3(14) . . ?
C8 C4 H4 120.4 . . ?
C8 C4 C100 119.1(16) . . ?
C100 C4 H4 120.4 . . ?
C1 C6 C82 115.6(14) . . ?
C84 C6 C1 120.0(16) . . ?
C84 C6 C82 124.1(14) . . ?
C4 C8 C60 119.8(14) . . ?
C4 C8 C68 124.5(15) . . ?
C60 C8 C68 115.8(15) . . ?
C40 C18 C77 127.6(19) . . ?
C40 C18 C92 126(2) . . ?
C77 C18 C92 106.6(18) . . ?
H19A C19 H19B 109.3 . . ?
C67 C19 H19A 111.5 . . ?
C67 C19 H19B 111.5 . . ?
C67 C19 C107 101.2(15) . . ?
C107 C19 H19A 111.5 . . ?
C107 C19 H19B 111.5 . . ?
C30 C26 H26 125.2 . . ?
C98 C26 H26 125.2 . . ?
C98 C26 C30 109.7(17) . . ?
C76 C28 H28 117.5 . . ?
C87 C28 H28 117.5 . . ?
C87 C28 C76 125(2) . . ?
F16 C29 F23 95(3) . . ?
F16 C29 F28 118(3) . . ?
F16 C29 C87 112(2) . . ?
F23 C29 C87 106(2) . . ?
F28 C29 F23 112(3) . . ?
F28 C29 C87 112(2) . . ?
C87 C29 F28A 98(3) . . ?
F23A C29 C87 124(3) . . ?
F23A C29 F16A 119(5) . . ?
F23A C29 F28A 100(5) . . ?
F16A C29 C87 110(3) . . ?
F16A C29 F28A 44(3) . . ?
C26 C30 C85 127.3(15) . . ?
C71 C30 C26 114.5(15) . . ?
C71 C30 C85 118.2(13) . . ?
C43 C32 C48 120.0(16) . . ?
C62 C32 C43 120.7(18) . . ?
C62 C32 C48 119.3(16) . . ?
C91 C34 H34 119.6 . . ?
C100 C34 H34 119.6 . . ?
C100 C34 C91 120.8(16) . . ?
C48 C36 C54 115.4(14) . . ?
C78 C36 C48 132.0(18) . . ?
C78 C36 C54 112.6(17) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C67 C37 H37A 109.5 . . ?
C67 C37 H37B 109.5 . . ?
C67 C37 H37C 109.5 . . ?
C73 C38 H38 119.5 . . ?
C73 C38 C90 121.0(18) . . ?
C90 C38 H38 119.5 . . ?
O1 C40 C18 126.4(19) . . ?
O1 C40 C63 110.7(19) . . ?
C18 C40 C63 123(2) . . ?
C1 C42 H42 120.5 . . ?
C86 C42 C1 119.0(15) . . ?
C86 C42 H42 120.5 . . ?
C32 C43 H43 120.4 . . ?
C32 C43 C87 119.3(18) . . ?
C87 C43 H43 120.4 . . ?
C59 C44 H44 119.3 . . ?
C73 C44 H44 119.3 . . ?
C73 C44 C59 121.3(18) . . ?
N8 C48 C32 116.4(15) . . ?
N8 C48 C36 121.8(17) . . ?
C36 C48 C32 121.7(15) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C103 C49 H49A 109.5 . . ?
C103 C49 H49B 109.5 . . ?
C103 C49 H49C 109.5 . . ?
C84 C52 C64 118.8(16) . . ?
C84 C52 C86 118.7(17) . . ?
C86 C52 C64 122.5(17) . . ?
C36 C54 S4 109.7(11) . . ?
C82 C54 S4 129.1(14) . . ?
C82 C54 C36 121.0(15) . . ?
S4 C58 H58 123.3 . . ?
C78 C58 S4 113.4(13) . . ?
C78 C58 H58 123.3 . . ?
C44 C59 C80 120.6(18) . . ?
C108 C59 C44 118.9(17) . . ?
C108 C59 C80 120.5(17) . . ?
C8 C60 Ir1 114.0(11) . . ?
C91 C60 Ir1 127.2(12) . . ?
C91 C60 C8 118.8(15) . . ?
C32 C62 H62 120.4 . . ?
C32 C62 C76 119.2(18) . . ?
C76 C62 H62 120.4 . . ?
F9 C63 F22 112(3) . . ?
F9 C63 F30 108(3) . . ?
F9 C63 C40 113(2) . . ?
F22 C63 F30 100(2) . . ?
F22 C63 C40 113(2) . . ?
F30 C63 C40 109(2) . . ?
F13 C64 F21 102(2) . . ?
F13 C64 C52 115.3(18) . . ?
F17 C64 F13 98(2) . . ?
F17 C64 F21 115(2) . . ?
F17 C64 C52 113(2) . . ?
F21 C64 C52 113(2) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C103 C65 H65A 109.5 . . ?
C103 C65 H65B 109.5 . . ?
C103 C65 H65C 109.5 . . ?
C37 C67 C19 116.2(16) . . ?
C37 C67 C77 115.1(16) . . ?
C37 C67 C103 120.2(15) . . ?
C77 C67 C19 102.1(15) . . ?
C77 C67 C103 98.2(14) . . ?
C103 C67 C19 102.0(16) . . ?
N6 C68 C8 112.9(13) . . ?
N6 C68 C71 119.1(15) . . ?
C71 C68 C8 127.9(16) . . ?
C30 C71 S1 110.7(11) . . ?
C30 C71 C68 119.2(16) . . ?
C68 C71 S1 129.8(14) . . ?
C38 C73 C88 120(2) . . ?
C44 C73 C38 120.5(17) . . ?
C44 C73 C88 119.6(19) . . ?
C28 C76 C62 116.5(18) . . ?
C28 C76 C106 126(2) . . ?
C106 C76 C62 117(2) . . ?
O2 C77 C18 130.4(18) . . ?
O2 C77 C67 121.2(17) . . ?
C18 C77 C67 108.3(16) . . ?
C36 C78 H78 123.9 . . ?
C58 C78 C36 112.1(18) . . ?
C58 C78 H78 123.9 . . ?
F2 C80 F7 102(3) . . ?
F2 C80 C59 109(2) . . ?
F7 C80 C59 111(2) . . ?
F33 C80 F2 113(3) . . ?
F33 C80 F7 112(3) . . ?
F33 C80 C59 110(2) . . ?
F33A C80 C59 112(2) . . ?
F33A C80 F7A 97(3) . . ?
F33A C80 F2A 104(3) . . ?
F7A C80 C59 109(3) . . ?
F2A C80 C59 111(2) . . ?
F2A C80 F7A 122(3) . . ?
N3 C82 C6 113.5(12) . . ?
N3 C82 C54 117.3(15) . . ?
C54 C82 C6 129.0(15) . . ?
F4 C83 F12 106.0(19) . . ?
F4 C83 C100 115(2) . . ?
F10 C83 F4 106.0(18) . . ?
F10 C83 F12 102.3(19) . . ?
F10 C83 C100 114.4(19) . . ?
F12 C83 C100 111.9(17) . . ?
C6 C84 C52 120.0(15) . . ?
C6 C84 H84 120.0 . . ?
C52 C84 H84 120.0 . . ?
N1 C85 C30 119.5(14) . . ?
N1 C85 C90 115.0(15) . . ?
C90 C85 C30 125.5(13) . . ?
C42 C86 C52 122.4(18) . . ?
C42 C86 H86 118.8 . . ?
C52 C86 H86 118.8 . . ?
C28 C87 C29 121(2) . . ?
C28 C87 C43 119(2) . . ?
C43 C87 C29 120(2) . . ?
F24 C88 F31 105(3) . . ?
F24 C88 F34 112(3) . . ?
F24 C88 C73 115(2) . . ?
F31 C88 C73 112(2) . . ?
F34 C88 F31 98(2) . . ?
F34 C88 C73 113(2) . . ?
F31A C88 C73 116(3) . . ?
F31A C88 F24A 108(4) . . ?
F31A C88 F34A 111(5) . . ?
F24A C88 C73 112(3) . . ?
F24A C88 F34A 95(4) . . ?
F34A C88 C73 113(3) . . ?
C38 C90 C85 123.2(16) . . ?
C108 C90 C38 117.4(16) . . ?
C108 C90 C85 119.4(14) . . ?
C34 C91 C60 120.4(14) . . ?
C34 C91 H91 119.8 . . ?
C60 C91 H91 119.8 . . ?
C18 C92 H92 116.4 . . ?
C103 C92 C18 98.1(17) . . ?
C103 C92 H92 116.4 . . ?
C107 C92 C18 105.1(16) . . ?
C107 C92 H92 116.4 . . ?
C107 C92 C103 101.9(18) . . ?
S1 C98 H98 123.3 . . ?
C26 C98 S1 113.5(15) . . ?
C26 C98 H98 123.3 . . ?
C4 C100 C83 120.1(16) . . ?
C34 C100 C4 121.1(18) . . ?
C34 C100 C83 118.7(17) . . ?
C65 C103 C49 106.3(15) . . ?
C67 C103 C49 112.1(15) . . ?
C67 C103 C65 114.9(17) . . ?
C92 C103 C49 112.5(17) . . ?
C92 C103 C65 113.3(17) . . ?
C92 C103 C67 97.9(15) . . ?
F8 C106 F11 98(2) . . ?
F8 C106 C76 118(3) . . ?
F11 C106 C76 111(2) . . ?
F38 C106 F8 108(2) . . ?
F38 C106 F11 99(3) . . ?
F38 C106 C76 119(2) . . ?
C19 C107 H10A 111.0 . . ?
C19 C107 H10B 111.0 . . ?
C92 C107 C19 103.6(16) . . ?
C92 C107 H10A 111.0 . . ?
C92 C107 H10B 111.0 . . ?
H10A C107 H10B 109.0 . . ?
C59 C108 C90 120.9(15) . . ?
C59 C108 H108 119.6 . . ?
C90 C108 H108 119.6 . . ?
O4 Ir02 O3 91.0(5) . . ?
N2 Ir02 O3 88.7(5) . . ?
N2 Ir02 O4 94.4(5) . . ?
N4 Ir02 O3 94.5(5) . . ?
N4 Ir02 O4 91.5(4) . . ?
N4 Ir02 N2 173.3(5) . . ?
C20 Ir02 O3 89.1(7) . . ?
C20 Ir02 O4 174.1(5) . . ?
C20 Ir02 N2 79.7(6) . . ?
C20 Ir02 N4 94.4(5) . . ?
C79 Ir02 O3 174.4(5) . . ?
C79 Ir02 O4 90.3(6) . . ?
C79 Ir02 N2 96.5(6) . . ?
C79 Ir02 N4 80.1(5) . . ?
C79 Ir02 C20 90.1(8) . . ?
C46 S2 C17 89.8(8) . . ?
C55 S3 C16 90.5(9) . . ?
C39 O3 Ir02 121.6(12) . . ?
C24 O4 Ir02 119.8(12) . . ?
N7 N2 Ir02 119.0(10) . . ?
C22 N2 Ir02 116.7(9) . . ?
C22 N2 N7 124.1(11) . . ?
N5 N4 Ir02 118.7(9) . . ?
C10 N4 Ir02 117.9(9) . . ?
C10 N4 N5 123.4(12) . . ?
C61 N5 N4 118.1(14) . . ?
C14 N7 N2 118.8(13) . . ?
C13 C2 C109 114(2) . . ?
C104 C2 C13 125(2) . . ?
C104 C2 C109 119.6(19) . . ?
F20 C3 F27 101(2) . . ?
F20 C3 C39 112(2) . . ?
F25 C3 F20 117(2) . . ?
F25 C3 F27 102(2) . . ?
F25 C3 C39 115(2) . . ?
F27 C3 C39 109.1(19) . . ?
C24 C5 C53 102.2(14) . . ?
C24 C5 C101 99.5(15) . . ?
C31 C5 C24 115.5(15) . . ?
C31 C5 C53 116.5(17) . . ?
C31 C5 C101 118.0(18) . . ?
C53 C5 C101 102.6(14) . . ?
H7A C7 H7B 109.6 . . ?
C45 C7 H7A 111.8 . . ?
C45 C7 H7B 111.8 . . ?
C45 C7 C53 99.7(14) . . ?
C53 C7 H7A 111.8 . . ?
C53 C7 H7B 111.8 . . ?
F18 C9 F19 118(3) . . ?
F18 C9 F40 106(3) . . ?
F18 C9 C56 112(3) . . ?
F19 C9 F40 97(3) . . ?
F19 C9 C56 112(2) . . ?
F40 C9 C56 111.6(19) . . ?
F18A C9 C56 109(2) . . ?
F18A C9 F40A 100(3) . . ?
F40A C9 C56 105(2) . . ?
F19A C9 C56 114(3) . . ?
F19A C9 F18A 117(3) . . ?
F19A C9 F40A 110(4) . . ?
N4 C10 C46 118.4(14) . . ?
N4 C10 C89 111.8(13) . . ?
C46 C10 C89 129.7(15) . . ?
C21 C11 C61 120.4(17) . . ?
C21 C11 C104 118.4(18) . . ?
C104 C11 C61 121.1(16) . . ?
C20 C12 H12 119.8 . . ?
C20 C12 C96 120.4(17) . . ?
C96 C12 H12 119.8 . . ?
C2 C13 H13 123.1 . . ?
C23 C13 C2 113.7(18) . . ?
C23 C13 H13 123.1 . . ?
N7 C14 C15 123.1(14) . . ?
N7 C14 C50 114.6(14) . . ?
C15 C14 C50 122.1(14) . . ?
C14 C15 C41 133.9(18) . . ?
C16 C15 C14 116.2(14) . . ?
C16 C15 C41 109.8(19) . . ?
C15 C16 S3 112.1(13) . . ?
C15 C16 C22 122.1(16) . . ?
C22 C16 S3 125.8(13) . . ?
S2 C17 H17 123.8 . . ?
C69 C17 S2 112.4(12) . . ?
C69 C17 H17 123.8 . . ?
C12 C20 Ir02 126.5(13) . . ?
C12 C20 C57 119.5(17) . . ?
C57 C20 Ir02 114.0(11) . . ?
C11 C21 H21 119.2 . . ?
C11 C21 C23 121.5(18) . . ?
C23 C21 H21 119.2 . . ?
N2 C22 C16 115.6(14) . . ?
N2 C22 C57 112.2(13) . . ?
C16 C22 C57 132.0(16) . . ?
C13 C23 C93 117.0(17) . . ?
C21 C23 C13 122.3(16) . . ?
C21 C23 C93 120.4(19) . . ?
O4 C24 C5 121.9(17) . . ?
O4 C24 C99 130.1(17) . . ?
C99 C24 C5 108.0(16) . . ?
C57 C25 H25 119.7 . . ?
C66 C25 H25 119.7 . . ?
C66 C25 C57 120.6(15) . . ?
C46 C27 C61 118.4(14) . . ?
C46 C27 C69 112.0(15) . . ?
C61 C27 C69 129.4(16) . . ?
C5 C31 H31A 109.5 . . ?
C5 C31 H31B 109.5 . . ?
C5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C50 C33 H33 119.8 . . ?
C50 C33 C56 120.4(17) . . ?
C56 C33 H33 119.8 . . ?
C70 C35 C97 120.8(17) . . ?
C102 C35 C70 122.1(19) . . ?
C102 C35 C97 117.1(18) . . ?
O3 C39 C3 111.4(19) . . ?
O3 C39 C99 130.8(18) . . ?
C99 C39 C3 117.7(18) . . ?
C15 C41 H41 123.6 . . ?
C55 C41 C15 112.9(19) . . ?
C55 C41 H41 123.6 . . ?
C7 C45 H45 114.9 . . ?
C99 C45 C7 104.0(16) . . ?
C99 C45 H45 114.9 . . ?
C99 C45 C101 103.6(15) . . ?
C101 C45 C7 103.2(17) . . ?
C101 C45 H45 114.9 . . ?
C10 C46 S2 127.6(14) . . ?
C27 C46 S2 113.0(11) . . ?
C27 C46 C10 119.3(15) . . ?
F3 C47 F15 96(3) . . ?
F3 C47 C94 112(2) . . ?
F15 C47 C94 110(3) . . ?
F37 C47 F3 120(3) . . ?
F37 C47 F15 99(3) . . ?
F37 C47 C94 117(2) . . ?
F3A C47 C94 109(2) . . ?
F37A C47 C94 109(3) . . ?
F37A C47 F3A 104(4) . . ?
F15A C47 C94 118(3) . . ?
F15A C47 F3A 115(4) . . ?
F15A C47 F37A 100(4) . . ?
C33 C50 C14 121.1(16) . . ?
C33 C50 C72 120.1(16) . . ?
C72 C50 C14 118.8(14) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C101 C51 H51A 109.5 . . ?
C101 C51 H51B 109.5 . . ?
C101 C51 H51C 109.5 . . ?
C5 C53 C7 104.4(14) . . ?
C5 C53 H53A 110.9 . . ?
C5 C53 H53B 110.9 . . ?
C7 C53 H53A 110.9 . . ?
C7 C53 H53B 110.9 . . ?
H53A C53 H53B 108.9 . . ?
S3 C55 H55 122.7 . . ?
C41 C55 S3 114.6(14) . . ?
C41 C55 H55 122.7 . . ?
C33 C56 C9 121.7(19) . . ?
C33 C56 C81 120.2(15) . . ?
C81 C56 C9 118.1(17) . . ?
C20 C57 C22 116.8(15) . . ?
C20 C57 C25 119.5(14) . . ?
C25 C57 C22 123.7(14) . . ?
N5 C61 C11 114.6(15) . . ?
N5 C61 C27 121.8(15) . . ?
C27 C61 C11 123.4(14) . . ?
C25 C66 C74 118.6(17) . . ?
C25 C66 C96 120.3(17) . . ?
C96 C66 C74 121.1(16) . . ?
C17 C69 C27 112.7(16) . . ?
C17 C69 H69 123.7 . . ?
C27 C69 H69 123.7 . . ?
C35 C70 H70 121.1 . . ?
C35 C70 C89 117.9(15) . . ?
C89 C70 H70 121.1 . . ?
C50 C72 H72 120.0 . . ?
C50 C72 C94 120.0(16) . . ?
C94 C72 H72 120.0 . . ?
F1 C74 F6 108.5(18) . . ?
F1 C74 F32 108.9(17) . . ?
F1 C74 C66 113.6(16) . . ?
F6 C74 C66 109.5(16) . . ?
F32 C74 F6 106.0(16) . . ?
F32 C74 C66 110.0(17) . . ?
C79 C75 H75 117.7 . . ?
C79 C75 C102 124.6(15) . . ?
C102 C75 H75 117.7 . . ?
C75 C79 Ir02 131.3(11) . . ?
C75 C79 C89 112.9(16) . . ?
C89 C79 Ir02 115.8(13) . . ?
C56 C81 H81 121.0 . . ?
C94 C81 C56 118.0(15) . . ?
C94 C81 H81 121.0 . . ?
C70 C89 C10 121.6(14) . . ?
C79 C89 C10 114.1(16) . . ?
C79 C89 C70 124.2(17) . . ?
F26 C93 C23 110.1(18) . . ?
F35 C93 F26 105(2) . . ?
F35 C93 C23 114(2) . . ?
F36 C93 F26 105(2) . . ?
F36 C93 F35 109(2) . . ?
F36 C93 C23 113(2) . . ?
C72 C94 C47 118.8(17) . . ?
C81 C94 C47 120.0(18) . . ?
C81 C94 C72 121.2(19) . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C101 C95 H95A 109.5 . . ?
C101 C95 H95B 109.5 . . ?
C101 C95 H95C 109.5 . . ?
C12 C96 C66 119.7(15) . . ?
C12 C96 H96 120.1 . . ?
C66 C96 H96 120.1 . . ?
F14 C97 F29 128(3) . . ?
F14 C97 F42 96(2) . . ?
F14 C97 C35 115.4(19) . . ?
F14 C97 F29A 83(2) . . ?
F29 C97 F42 91.2(18) . . ?
F29 C97 C35 111(2) . . ?
F42 C97 C35 109(2) . . ?
C35 C97 F29A 109(2) . . ?
F42A C97 F14 126(3) . . ?
F42A C97 C35 117(2) . . ?
F42A C97 F29A 93(3) . . ?
C24 C99 C45 104.2(17) . . ?
C39 C99 C24 125.4(17) . . ?
C39 C99 C45 130.0(18) . . ?
C45 C101 C5 93.7(15) . . ?
C51 C101 C5 113.2(15) . . ?
C51 C101 C45 114.4(15) . . ?
C95 C101 C5 114.5(17) . . ?
C95 C101 C45 109.6(17) . . ?
C95 C101 C51 110.4(17) . . ?
C35 C102 C75 118.4(18) . . ?
C35 C102 H102 120.8 . . ?
C75 C102 H102 120.8 . . ?
C2 C104 C11 119.0(18) . . ?
C2 C104 H104 120.5 . . ?
C11 C104 H104 120.5 . . ?
F5 C109 F39 110(3) . . ?
F5 C109 C2 97(3) . . ?
F39 C109 C2 113(2) . . ?
F41 C109 F5 98(4) . . ?
F41 C109 F39 107(4) . . ?
F41 C109 C2 128(4) . . ?
C2 C109 F41A 106(2) . . ?
F39A C109 C2 114(3) . . ?
F39A C109 F41A 104(3) . . ?
F39A C109 F5A 132(3) . . ?
F5A C109 C2 107(2) . . ?
F5A C109 F41A 89(3) . . ?
F28A F16A C29 87(5) . . ?
F16A F28A C29 48(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C40 C18 8(2) . . . . ?
Ir1 O1 C40 C63 -172.0(12) . . . . ?
Ir1 O2 C77 C18 3(2) . . . . ?
Ir1 O2 C77 C67 -178.7(11) . . . . ?
Ir1 N3 N8 C48 179.5(13) . . . . ?
Ir1 N3 C82 C6 3.5(19) . . . . ?
Ir1 N3 C82 C54 177.4(12) . . . . ?
Ir1 N6 C68 C8 -2(2) . . . . ?
Ir1 N6 C68 C71 174.0(13) . . . . ?
Ir1 C1 C6 C82 0.5(19) . . . . ?
Ir1 C1 C6 C84 175.1(13) . . . . ?
Ir1 C1 C42 C86 -179.0(15) . . . . ?
Ir1 C60 C91 C34 178.1(15) . . . . ?
S4 C54 C82 N3 -169.4(14) . . . . ?
S4 C54 C82 C6 3(3) . . . . ?
S4 C58 C78 C36 3(2) . . . . ?
F4 C83 C100 C4 85(3) . . . . ?
F4 C83 C100 C34 -91(2) . . . . ?
F10 C83 C100 C4 -152(2) . . . . ?
F10 C83 C100 C34 32(3) . . . . ?
F12 C83 C100 C4 -36(3) . . . . ?
F12 C83 C100 C34 148(2) . . . . ?
F16 C29 C87 C28 6(4) . . . . ?
F16 C29 C87 C43 -168(3) . . . . ?
F23 C29 C87 C28 -96(3) . . . . ?
F23 C29 C87 C43 90(3) . . . . ?
F28 C29 C87 C28 142(3) . . . . ?
F28 C29 C87 C43 -32(4) . . . . ?
O1 C40 C63 F9 -81(3) . . . . ?
O1 C40 C63 F22 150.0(19) . . . . ?
O1 C40 C63 F30 39(2) . . . . ?
N1 N6 C68 C8 175.7(15) . . . . ?
N1 N6 C68 C71 -8(3) . . . . ?
N1 C85 C90 C38 -142.5(19) . . . . ?
N1 C85 C90 C108 36(3) . . . . ?
N3 N8 C48 C32 -175.4(15) . . . . ?
N3 N8 C48 C36 2(3) . . . . ?
N6 N1 C85 C30 0(3) . . . . ?
N6 N1 C85 C90 -178.8(15) . . . . ?
N6 C68 C71 S1 -177.8(14) . . . . ?
N6 C68 C71 C30 9(3) . . . . ?
N8 N3 C82 C6 175.7(14) . . . . ?
N8 N3 C82 C54 -10(2) . . . . ?
C1 C6 C82 N3 -3(2) . . . . ?
C1 C6 C82 C54 -175.6(18) . . . . ?
C1 C6 C84 C52 6(3) . . . . ?
C1 C42 C86 C52 0(3) . . . . ?
C4 C8 C60 Ir1 -178.3(14) . . . . ?
C4 C8 C60 C91 1(3) . . . . ?
C4 C8 C68 N6 -179.5(17) . . . . ?
C4 C8 C68 C71 5(3) . . . . ?
C6 C1 C42 C86 6(3) . . . . ?
C8 C4 C100 C34 -1(3) . . . . ?
C8 C4 C100 C83 -176.6(19) . . . . ?
C8 C60 C91 C34 -1(3) . . . . ?
C8 C68 C71 S1 -2(3) . . . . ?
C8 C68 C71 C30 -175.6(18) . . . . ?
C18 C40 C63 F9 99(3) . . . . ?
C18 C40 C63 F22 -30(3) . . . . ?
C18 C40 C63 F30 -140.7(19) . . . . ?
C18 C92 C103 C49 66.5(18) . . . . ?
C18 C92 C103 C65 -172.9(15) . . . . ?
C18 C92 C103 C67 -51.4(17) . . . . ?
C18 C92 C107 C19 66(2) . . . . ?
C19 C67 C77 O2 -106.4(18) . . . . ?
C19 C67 C77 C18 72.2(17) . . . . ?
C19 C67 C103 C49 -171.3(17) . . . . ?
C19 C67 C103 C65 67(2) . . . . ?
C19 C67 C103 C92 -53.1(18) . . . . ?
C26 C30 C71 S1 0(2) . . . . ?
C26 C30 C71 C68 174.3(18) . . . . ?
C26 C30 C85 N1 -178.7(19) . . . . ?
C26 C30 C85 C90 0(3) . . . . ?
C28 C76 C106 F8 -13(4) . . . . ?
C28 C76 C106 F11 99(3) . . . . ?
C28 C76 C106 F38 -147(3) . . . . ?
C30 C26 C98 S1 -2(2) . . . . ?
C30 C85 C90 C38 39(3) . . . . ?
C30 C85 C90 C108 -143(2) . . . . ?
C32 C43 C87 C28 5(4) . . . . ?
C32 C43 C87 C29 179(2) . . . . ?
C32 C62 C76 C28 -1(3) . . . . ?
C32 C62 C76 C106 -178(2) . . . . ?
C36 C54 C82 N3 4(3) . . . . ?
C36 C54 C82 C6 176.5(17) . . . . ?
C37 C67 C77 O2 20(2) . . . . ?
C37 C67 C77 C18 -161.0(15) . . . . ?
C37 C67 C103 C49 58(2) . . . . ?
C37 C67 C103 C65 -63(2) . . . . ?
C37 C67 C103 C92 176.6(16) . . . . ?
C38 C73 C88 F24 160(3) . . . . ?
C38 C73 C88 F31 -81(3) . . . . ?
C38 C73 C88 F34 29(4) . . . . ?
C38 C73 C88 F31A -27(6) . . . . ?
C38 C73 C88 F24A -152(4) . . . . ?
C38 C73 C88 F34A 102(4) . . . . ?
C38 C90 C108 C59 -2(3) . . . . ?
C40 C18 C77 O2 1(3) . . . . ?
C40 C18 C77 C67 -177.4(17) . . . . ?
C40 C18 C92 C103 -150.1(18) . . . . ?
C40 C18 C92 C107 105(2) . . . . ?
C42 C1 C6 C82 176.2(16) . . . . ?
C42 C1 C6 C84 -9(3) . . . . ?
C43 C32 C48 N8 -36(3) . . . . ?
C43 C32 C48 C36 146(2) . . . . ?
C43 C32 C62 C76 -1(3) . . . . ?
C44 C59 C80 F2 -24(3) . . . . ?
C44 C59 C80 F7 -136(3) . . . . ?
C44 C59 C80 F33 100(4) . . . . ?
C44 C59 C80 F33A 172(4) . . . . ?
C44 C59 C80 F7A -81(4) . . . . ?
C44 C59 C80 F2A 56(4) . . . . ?
C44 C59 C108 C90 -1(3) . . . . ?
C44 C73 C88 F24 -24(4) . . . . ?
C44 C73 C88 F31 95(3) . . . . ?
C44 C73 C88 F34 -155(3) . . . . ?
C44 C73 C88 F31A 149(5) . . . . ?
C44 C73 C88 F24A 24(5) . . . . ?
C44 C73 C88 F34A -81(4) . . . . ?
C48 C32 C43 C87 176(2) . . . . ?
C48 C32 C62 C76 -177.7(18) . . . . ?
C48 C36 C54 S4 179.5(13) . . . . ?
C48 C36 C54 C82 5(2) . . . . ?
C48 C36 C78 C58 179.5(19) . . . . ?
C54 S4 C58 C78 -1.8(16) . . . . ?
C54 C36 C48 N8 -8(3) . . . . ?
C54 C36 C48 C32 169.4(16) . . . . ?
C54 C36 C78 C58 -2(2) . . . . ?
C58 S4 C54 C36 0.6(14) . . . . ?
C58 S4 C54 C82 174.3(18) . . . . ?
C59 C44 C73 C38 -2(4) . . . . ?
C59 C44 C73 C88 -179(2) . . . . ?
C60 C8 C68 N6 0(2) . . . . ?
C60 C8 C68 C71 -175.9(18) . . . . ?
C62 C32 C43 C87 0(3) . . . . ?
C62 C32 C48 N8 140.7(19) . . . . ?
C62 C32 C48 C36 -37(3) . . . . ?
C62 C76 C106 F8 164(2) . . . . ?
C62 C76 C106 F11 -85(3) . . . . ?
C62 C76 C106 F38 29(4) . . . . ?
C64 C52 C84 C6 179.8(19) . . . . ?
C64 C52 C86 C42 177(2) . . . . ?
C67 C19 C107 C92 3(2) . . . . ?
C68 C8 C60 Ir1 2(2) . . . . ?
C68 C8 C60 C91 -178.6(17) . . . . ?
C71 S1 C98 C26 2.0(19) . . . . ?
C71 C30 C85 N1 1(3) . . . . ?
C71 C30 C85 C90 179.7(18) . . . . ?
C73 C38 C90 C85 -178.4(19) . . . . ?
C73 C38 C90 C108 3(3) . . . . ?
C73 C44 C59 C80 -177(2) . . . . ?
C73 C44 C59 C108 4(4) . . . . ?
C76 C28 C87 C29 178(3) . . . . ?
C76 C28 C87 C43 -8(4) . . . . ?
C77 C18 C40 O1 -7(3) . . . . ?
C77 C18 C40 C63 172.6(18) . . . . ?
C77 C18 C92 C103 33.0(19) . . . . ?
C77 C18 C92 C107 -71.8(19) . . . . ?
C77 C67 C103 C49 -67.0(19) . . . . ?
C77 C67 C103 C65 171.4(17) . . . . ?
C77 C67 C103 C92 51.1(16) . . . . ?
C78 C36 C48 N8 170.0(19) . . . . ?
C78 C36 C48 C32 -12(3) . . . . ?
C78 C36 C54 S4 1(2) . . . . ?
C78 C36 C54 C82 -173.6(17) . . . . ?
C80 C59 C108 C90 178.8(18) . . . . ?
C82 N3 N8 C48 7(3) . . . . ?
C82 C6 C84 C52 -179.9(16) . . . . ?
C84 C6 C82 N3 -176.9(16) . . . . ?
C84 C6 C82 C54 10(3) . . . . ?
C84 C52 C64 F13 158(2) . . . . ?
C84 C52 C64 F17 -91(3) . . . . ?
C84 C52 C64 F21 41(3) . . . . ?
C84 C52 C86 C42 -4(3) . . . . ?
C85 N1 N6 Ir1 -178.6(13) . . . . ?
C85 N1 N6 C68 4(2) . . . . ?
C85 C30 C71 S1 -179.9(14) . . . . ?
C85 C30 C71 C68 -5(3) . . . . ?
C85 C90 C108 C59 179.5(18) . . . . ?
C86 C52 C64 F13 -23(4) . . . . ?
C86 C52 C64 F17 88(3) . . . . ?
C86 C52 C64 F21 -139(2) . . . . ?
C86 C52 C84 C6 0(3) . . . . ?
C87 C28 C76 C62 6(4) . . . . ?
C87 C28 C76 C106 -178(3) . . . . ?
C87 C29 F16A F28A 80(4) . . . . ?
C87 C29 F28A F16A -111(4) . . . . ?
C90 C38 C73 C44 -1(4) . . . . ?
C90 C38 C73 C88 176(2) . . . . ?
C91 C34 C100 C4 1(3) . . . . ?
C91 C34 C100 C83 177(2) . . . . ?
C92 C18 C40 O1 176.2(17) . . . . ?
C92 C18 C40 C63 -4(3) . . . . ?
C92 C18 C77 O2 178.0(17) . . . . ?
C92 C18 C77 C67 -0.5(19) . . . . ?
C98 S1 C71 C30 -0.9(15) . . . . ?
C98 S1 C71 C68 -174.8(19) . . . . ?
C98 C26 C30 C71 2(3) . . . . ?
C98 C26 C30 C85 -178.7(19) . . . . ?
C100 C4 C8 C60 0(3) . . . . ?
C100 C4 C8 C68 179.3(18) . . . . ?
C100 C34 C91 C60 0(3) . . . . ?
C103 C67 C77 O2 149.4(15) . . . . ?
C103 C67 C77 C18 -32.0(17) . . . . ?
C103 C92 C107 C19 -36.3(19) . . . . ?
C107 C19 C67 C37 163.1(15) . . . . ?
C107 C19 C67 C77 -70.9(17) . . . . ?
C107 C19 C67 C103 30.3(19) . . . . ?
C107 C92 C103 C49 173.9(14) . . . . ?
C107 C92 C103 C65 -66(2) . . . . ?
C107 C92 C103 C67 56.0(17) . . . . ?
C108 C59 C80 F2 156(3) . . . . ?
C108 C59 C80 F7 44(4) . . . . ?
C108 C59 C80 F33 -80(4) . . . . ?
C108 C59 C80 F33A -8(4) . . . . ?
C108 C59 C80 F7A 98(4) . . . . ?
C108 C59 C80 F2A -124(3) . . . . ?
Ir02 O3 C39 C3 174.4(12) . . . . ?
Ir02 O3 C39 C99 -2(3) . . . . ?
Ir02 O4 C24 C5 165.5(11) . . . . ?
Ir02 O4 C24 C99 -15(2) . . . . ?
Ir02 N2 N7 C14 175.9(13) . . . . ?
Ir02 N2 C22 C16 -177.1(11) . . . . ?
Ir02 N2 C22 C57 7.7(18) . . . . ?
Ir02 N4 N5 C61 179.6(12) . . . . ?
Ir02 N4 C10 C46 -175.4(11) . . . . ?
Ir02 N4 C10 C89 3.5(18) . . . . ?
Ir02 C20 C57 C22 -1(2) . . . . ?
Ir02 C20 C57 C25 -178.1(13) . . . . ?
Ir02 C79 C89 C10 6(2) . . . . ?
Ir02 C79 C89 C70 -176.9(16) . . . . ?
S2 C17 C69 C27 0(2) . . . . ?
S3 C16 C22 N2 178.1(13) . . . . ?
S3 C16 C22 C57 -8(3) . . . . ?
F3 C47 C94 C72 -149(3) . . . . ?
F3 C47 C94 C81 32(4) . . . . ?
F15 C47 C94 C72 107(3) . . . . ?
F15 C47 C94 C81 -73(3) . . . . ?
F18 C9 C56 C33 109(4) . . . . ?
F18 C9 C56 C81 -71(4) . . . . ?
F19 C9 C56 C33 -116(3) . . . . ?
F19 C9 C56 C81 64(4) . . . . ?
F20 C3 C39 O3 -120(2) . . . . ?
F20 C3 C39 C99 56(3) . . . . ?
F25 C3 C39 O3 16(3) . . . . ?
F25 C3 C39 C99 -168(2) . . . . ?
F27 C3 C39 O3 129.1(19) . . . . ?
F27 C3 C39 C99 -54(2) . . . . ?
F37 C47 C94 C72 -5(4) . . . . ?
F37 C47 C94 C81 175(3) . . . . ?
F40 C9 C56 C33 -10(4) . . . . ?
F40 C9 C56 C81 171(3) . . . . ?
O3 C39 C99 C24 -1(3) . . . . ?
O3 C39 C99 C45 -173.1(19) . . . . ?
O4 C24 C99 C39 11(3) . . . . ?
O4 C24 C99 C45 -175.2(17) . . . . ?
N2 N7 C14 C15 2(3) . . . . ?
N2 N7 C14 C50 176.2(14) . . . . ?
N2 C22 C57 C20 -4(2) . . . . ?
N2 C22 C57 C25 172.6(16) . . . . ?
N4 N5 C61 C11 172.7(14) . . . . ?
N4 N5 C61 C27 -3(2) . . . . ?
N4 C10 C46 S2 171.3(13) . . . . ?
N4 C10 C46 C27 -6(2) . . . . ?
N4 C10 C89 C70 176.7(16) . . . . ?
N4 C10 C89 C79 -6(2) . . . . ?
N5 N4 C10 C46 8(2) . . . . ?
N5 N4 C10 C89 -172.6(13) . . . . ?
N7 N2 C22 C16 -1(2) . . . . ?
N7 N2 C22 C57 -176.7(14) . . . . ?
N7 C14 C15 C16 -3(3) . . . . ?
N7 C14 C15 C41 178.5(19) . . . . ?
N7 C14 C50 C33 144.0(18) . . . . ?
N7 C14 C50 C72 -35(3) . . . . ?
C2 C13 C23 C21 6(3) . . . . ?
C2 C13 C23 C93 180(2) . . . . ?
C3 C39 C99 C24 -176.9(17) . . . . ?
C3 C39 C99 C45 11(3) . . . . ?
C5 C24 C99 C39 -168.9(18) . . . . ?
C5 C24 C99 C45 4.7(19) . . . . ?
C7 C45 C99 C24 -77.6(19) . . . . ?
C7 C45 C99 C39 96(2) . . . . ?
C7 C45 C101 C5 58.0(15) . . . . ?
C7 C45 C101 C51 -59.6(19) . . . . ?
C7 C45 C101 C95 175.8(16) . . . . ?
C9 C56 C81 C94 179(2) . . . . ?
C10 N4 N5 C61 -4(2) . . . . ?
C11 C21 C23 C13 -5(3) . . . . ?
C11 C21 C23 C93 -179(2) . . . . ?
C12 C20 C57 C22 178.2(17) . . . . ?
C12 C20 C57 C25 1(3) . . . . ?
C13 C2 C104 C11 3(4) . . . . ?
C13 C2 C109 F5 -119(3) . . . . ?
C13 C2 C109 F39 -4(4) . . . . ?
C13 C2 C109 F41 135(5) . . . . ?
C13 C2 C109 F39A 98(3) . . . . ?
C13 C2 C109 F41A -149(3) . . . . ?
C13 C2 C109 F5A -56(4) . . . . ?
C13 C23 C93 F26 147(2) . . . . ?
C13 C23 C93 F35 30(3) . . . . ?
C13 C23 C93 F36 -96(3) . . . . ?
C14 C15 C16 S3 -176.3(14) . . . . ?
C14 C15 C16 C22 2(3) . . . . ?
C14 C15 C41 C55 178(2) . . . . ?
C14 C50 C72 C94 179.8(19) . . . . ?
C15 C14 C50 C33 -42(3) . . . . ?
C15 C14 C50 C72 139.1(19) . . . . ?
C15 C16 C22 N2 0(2) . . . . ?
C15 C16 C22 C57 174.4(17) . . . . ?
C15 C41 C55 S3 -2(3) . . . . ?
C16 S3 C55 C41 3.2(19) . . . . ?
C16 C15 C41 C55 0(2) . . . . ?
C16 C22 C57 C20 -178.6(18) . . . . ?
C16 C22 C57 C25 -2(3) . . . . ?
C17 S2 C46 C10 -174.7(16) . . . . ?
C17 S2 C46 C27 2.4(14) . . . . ?
C20 C12 C96 C66 1(3) . . . . ?
C21 C11 C61 N5 -146.2(18) . . . . ?
C21 C11 C61 C27 29(3) . . . . ?
C21 C11 C104 C2 -2(4) . . . . ?
C21 C23 C93 F26 -39(3) . . . . ?
C21 C23 C93 F35 -157(2) . . . . ?
C21 C23 C93 F36 78(3) . . . . ?
C22 N2 N7 C14 0(2) . . . . ?
C24 C5 C53 C7 -71.6(17) . . . . ?
C24 C5 C101 C45 51.1(14) . . . . ?
C24 C5 C101 C51 169.6(15) . . . . ?
C24 C5 C101 C95 -63(2) . . . . ?
C25 C66 C74 F1 34(3) . . . . ?
C25 C66 C74 F6 155.1(18) . . . . ?
C25 C66 C74 F32 -89(2) . . . . ?
C25 C66 C96 C12 0(3) . . . . ?
C31 C5 C24 O4 16(3) . . . . ?
C31 C5 C24 C99 -164.2(18) . . . . ?
C31 C5 C53 C7 161.6(17) . . . . ?
C31 C5 C101 C45 176.7(15) . . . . ?
C31 C5 C101 C51 -65(2) . . . . ?
C31 C5 C101 C95 63(2) . . . . ?
C33 C50 C72 C94 1(3) . . . . ?
C33 C56 C81 C94 -1(4) . . . . ?
C35 C70 C89 C10 176.6(18) . . . . ?
C35 C70 C89 C79 -1(3) . . . . ?
C41 C15 C16 S3 3(2) . . . . ?
C41 C15 C16 C22 -179.4(16) . . . . ?
C45 C7 C53 C5 4.5(18) . . . . ?
C46 S2 C17 C69 -1.3(16) . . . . ?
C46 C10 C89 C70 -5(3) . . . . ?
C46 C10 C89 C79 172.9(17) . . . . ?
C46 C27 C61 N5 5(3) . . . . ?
C46 C27 C61 C11 -169.9(17) . . . . ?
C46 C27 C69 C17 2(2) . . . . ?
C50 C14 C15 C16 -176.7(17) . . . . ?
C50 C14 C15 C41 5(3) . . . . ?
C50 C33 C56 C9 -180(2) . . . . ?
C50 C33 C56 C81 0(4) . . . . ?
C50 C72 C94 C47 179(2) . . . . ?
C50 C72 C94 C81 -1(4) . . . . ?
C53 C5 C24 O4 -111.7(16) . . . . ?
C53 C5 C24 C99 68.4(17) . . . . ?
C53 C5 C101 C45 -53.8(15) . . . . ?
C53 C5 C101 C51 65(2) . . . . ?
C53 C5 C101 C95 -167.4(17) . . . . ?
C53 C7 C45 C99 68.4(19) . . . . ?
C53 C7 C45 C101 -39.5(16) . . . . ?
C55 S3 C16 C15 -3.2(15) . . . . ?
C55 S3 C16 C22 178.8(17) . . . . ?
C56 C33 C50 C14 -179(2) . . . . ?
C56 C33 C50 C72 0(3) . . . . ?
C56 C81 C94 C47 -179(2) . . . . ?
C56 C81 C94 C72 2(4) . . . . ?
C57 C25 C66 C74 178.2(16) . . . . ?
C57 C25 C66 C96 -1(3) . . . . ?
C61 C11 C21 C23 180.0(17) . . . . ?
C61 C11 C104 C2 -179(2) . . . . ?
C61 C27 C46 S2 -178.2(13) . . . . ?
C61 C27 C46 C10 -1(2) . . . . ?
C61 C27 C69 C17 176.6(18) . . . . ?
C66 C25 C57 C20 0(3) . . . . ?
C66 C25 C57 C22 -176.7(16) . . . . ?
C69 C27 C46 S2 -2.9(19) . . . . ?
C69 C27 C46 C10 174.5(15) . . . . ?
C69 C27 C61 N5 -169.3(17) . . . . ?
C69 C27 C61 C11 16(3) . . . . ?
C70 C35 C97 F14 -156(2) . . . . ?
C70 C35 C97 F29 50(3) . . . . ?
C70 C35 C97 F42 -49(3) . . . . ?
C70 C35 C97 F29A 113(3) . . . . ?
C70 C35 C97 F42A 10(5) . . . . ?
C70 C35 C102 C75 2(3) . . . . ?
C74 C66 C96 C12 -178.8(18) . . . . ?
C75 C79 C89 C10 -176.5(16) . . . . ?
C75 C79 C89 C70 1(3) . . . . ?
C79 C75 C102 C35 -1(3) . . . . ?
C89 C10 C46 S2 -7(3) . . . . ?
C89 C10 C46 C27 175.7(17) . . . . ?
C96 C12 C20 Ir02 177.4(15) . . . . ?
C96 C12 C20 C57 -2(3) . . . . ?
C96 C66 C74 F1 -147.5(19) . . . . ?
C96 C66 C74 F6 -26(3) . . . . ?
C96 C66 C74 F32 90(2) . . . . ?
C97 C35 C70 C89 -179(2) . . . . ?
C97 C35 C102 C75 180(2) . . . . ?
C99 C45 C101 C5 -50.2(17) . . . . ?
C99 C45 C101 C51 -167.7(16) . . . . ?
C99 C45 C101 C95 68(2) . . . . ?
C101 C5 C24 O4 143.1(15) . . . . ?
C101 C5 C24 C99 -36.8(17) . . . . ?
C101 C5 C53 C7 31.2(17) . . . . ?
C101 C45 C99 C24 30.0(19) . . . . ?
C101 C45 C99 C39 -157(2) . . . . ?
C102 C35 C70 C89 -1(3) . . . . ?
C102 C35 C97 F14 26(4) . . . . ?
C102 C35 C97 F29 -129(2) . . . . ?
C102 C35 C97 F42 132(2) . . . . ?
C102 C35 C97 F29A -65(3) . . . . ?
C102 C35 C97 F42A -168(3) . . . . ?
C102 C75 C79 Ir02 177.4(15) . . . . ?
C102 C75 C79 C89 0(3) . . . . ?
C104 C2 C13 C23 -5(4) . . . . ?
C104 C2 C109 F5 74(4) . . . . ?
C104 C2 C109 F39 -170(3) . . . . ?
C104 C2 C109 F41 -32(6) . . . . ?
C104 C2 C109 F39A -69(4) . . . . ?
C104 C2 C109 F41A 44(4) . . . . ?
C104 C2 C109 F5A 137(3) . . . . ?
C104 C11 C21 C23 3(3) . . . . ?
C104 C11 C61 N5 31(3) . . . . ?
C104 C11 C61 C27 -154(2) . . . . ?
C109 C2 C13 C23 -171(2) . . . . ?
C109 C2 C104 C11 168(2) . . . . ?
F3A C47 C94 C72 -66(4) . . . . ?
F3A C47 C94 C81 115(4) . . . . ?
F37A C47 C94 C72 47(5) . . . . ?
F37A C47 C94 C81 -132(4) . . . . ?
F15A C47 C94 C72 161(4) . . . . ?
F15A C47 C94 C81 -19(5) . . . . ?
F18A C9 C56 C33 178(3) . . . . ?
F18A C9 C56 C81 -2(4) . . . . ?
F40A C9 C56 C33 71(3) . . . . ?
F40A C9 C56 C81 -108(3) . . . . ?
F19A C9 C56 C33 -49(5) . . . . ?
F19A C9 C56 C81 131(4) . . . . ?
F23A C29 C87 C28 -160(6) . . . . ?
F23A C29 C87 C43 26(7) . . . . ?
F23A C29 F16A F28A -73(7) . . . . ?
F23A C29 F28A F16A 122(5) . . . . ?
F16A C29 C87 C28 48(5) . . . . ?
F16A C29 C87 C43 -126(4) . . . . ?
F28A C29 C87 C28 92(4) . . . . ?
F28A C29 C87 C43 -82(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.898(13)
2 0.102(13)

####################################################################### 
# 
# 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_mo_20221214_zh_agd_zxznphw_0m
_database_code_depnum_ccdc_archive 'CCDC 2288449'
loop_
_audit_author_name
_audit_author_address
'Bihai Tong'
;Anhui University of Technology
China
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H30 F21 Ir N4 O2 S2'
_chemical_formula_sum            'C54 H30 F21 Ir N4 O2 S2'
_chemical_formula_weight         1422.14
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.4139(11)
_cell_length_b                   19.9133(14)
_cell_length_c                   18.0376(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.398(2)
_cell_angle_gamma                90
_cell_volume                     5407.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.665
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.8641.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            165393
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                19683
_reflns_number_total             24636
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.388
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.124(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1754
_refine_ls_number_reflns         24636
_refine_ls_number_restraints     455
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+7.6292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.876(9)
 0.124(9)
2. 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
3. Rigid bond restraints
 F3, F3A, F5, F5A, F11, F11A, F17, F17A, F21, F21A, F23, F23A, F26, F26A, F29,
 F29A, F31, F31A, F37, F37A, F40, F40A, F41, F41A, C17, C40, C89, C95, C106, F7,
  F7A, F9, F9A, F12, F12A, F14, F14A, F19, F19A, F25, F25A, F27, F27A, F28,
 F28A, F32, F32A, F33, F33A, F35, F35A, F39, F39A, C21, C39, C68, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F42, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Ir2A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F12) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(F27A) \\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F12A) \\sim Ueq,
Uanis(F7) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(F28A) \\sim Ueq, Uanis(F35A) \\sim Ueq, Uanis(F7A) \\sim Ueq,
Uanis(F9) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(F25A)
\\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F9A) \\sim Ueq, Uanis(F19) \\sim Ueq,
Uanis(F11) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F41) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(F26A) \\sim Ueq, Uanis(F41A) \\sim Ueq, Uanis(F11A) \\sim Ueq,
Uanis(F3) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(C106)
\\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(F5) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F37A) \\sim Ueq, Uanis(F5A) \\sim Ueq,
Uanis(F29) \\sim Ueq, Uanis(F31) \\sim Ueq, Uanis(F40) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(F40A) \\sim Ueq, Uanis(F31A) \\sim Ueq,
Uanis(F29A) \\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F39)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(F32A) \\sim Ueq, Uanis(F33A) \\sim Ueq,
Uanis(F39A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(Ir2A)=1-FVAR(1)
 Sof(Ir2)=FVAR(1)
 Sof(F32A)=Sof(F33A)=Sof(F39A)=1-FVAR(2)
 Sof(F32)=Sof(F33)=Sof(F39)=FVAR(2)
 Sof(F7A)=Sof(F28A)=Sof(F35A)=1-FVAR(3)
 Sof(F7)=Sof(F28)=Sof(F35)=FVAR(3)
 Sof(F29A)=Sof(F31A)=Sof(F40A)=1-FVAR(4)
 Sof(F29)=Sof(F31)=Sof(F40)=FVAR(4)
 Sof(F9A)=Sof(F19A)=Sof(F25A)=1-FVAR(5)
 Sof(F9)=Sof(F19)=Sof(F25)=FVAR(5)
 Sof(F5A)=Sof(F23A)=Sof(F37A)=1-FVAR(6)
 Sof(F5)=Sof(F23)=Sof(F37)=FVAR(6)
 Sof(F3A)=Sof(F17A)=Sof(F21A)=1-FVAR(7)
 Sof(F3)=Sof(F17)=Sof(F21)=FVAR(7)
 Sof(F11A)=Sof(F26A)=Sof(F41A)=1-FVAR(8)
 Sof(F11)=Sof(F26)=Sof(F41)=FVAR(8)
 Sof(F12A)=Sof(F14A)=Sof(F27A)=1-FVAR(9)
 Sof(F12)=Sof(F14)=Sof(F27)=FVAR(9)
6.a Ternary CH refined with riding coordinates:
 C54(H54), C47(H47)
6.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C103(H10C,H10D), C49(H49A,H49B), C107(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C15(H15), C19(H19), C22(H22), C30(H30), C46(H46), C65(H65),
 C66(H66), C69(H69), C70(H70), C71(H71), C73(H73), C88(H88), C90(H90), C91(H91),
  C2(H2), C16(H16), C24(H24), C25(H25), C31(H31), C59(H59), C79(H79), C80(H80),
 C82(H82), C83(H83), C86(H86), C93(H93), C96(H96), C98(H98), C102(H102),
 C104(H104)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C87(H87A,H87B,H87C), C105(H10E,H10F,H10G), C43(H43A,H43B,
 H43C), C56(H56A,H56B,H56C), C97(H97A,H97B,H97C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.20520(2) 0.52177(2) -0.00399(2) 0.03529(12) Uani 1 1 d . . . . .
S2 S 0.38544(18) 0.46753(19) -0.24336(18) 0.0476(8) Uani 1 1 d . . . . .
S3 S 0.1370(2) 0.4137(2) 0.2712(2) 0.0541(8) Uani 1 1 d . . . . .
F3 F -0.299(2) 0.5920(17) 0.161(2) 0.109(10) Uani 0.49(3) 1 d . U P A 1
F3A F -0.3572(17) 0.6101(13) 0.0977(13) 0.106(9) Uani 0.51(3) 1 d . U P A 2
F5 F -0.3469(18) 0.4462(16) -0.1492(13) 0.115(9) Uani 0.57(3) 1 d . U P B 1
F5A F -0.353(2) 0.496(2) -0.156(2) 0.132(12) Uani 0.43(3) 1 d . U P B 2
F6 F 0.5419(5) 0.3897(6) 0.2788(6) 0.080(3) Uani 1 1 d . . . . .
F10 F 0.4319(5) 0.3826(5) 0.3329(5) 0.070(3) Uani 1 1 d . . . . .
F11 F 0.1837(11) 0.2073(8) -0.1733(11) 0.072(4) Uani 0.66(2) 1 d . U P C 1
F11A F 0.156(2) 0.2223(18) -0.210(2) 0.090(9) Uani 0.34(2) 1 d . U P C 2
F13 F 0.7456(6) 0.7000(7) -0.0105(7) 0.111(4) Uani 1 1 d . . . . .
F16 F 0.7250(7) 0.7928(7) -0.0693(9) 0.120(5) Uani 1 1 d . . . . .
F17 F -0.4083(11) 0.5514(15) 0.0758(13) 0.097(9) Uani 0.49(3) 1 d . U P A 1
F17A F -0.3808(19) 0.5086(17) 0.123(2) 0.126(10) Uani 0.51(3) 1 d . U P A 2
F18 F 0.1380(7) 0.7567(4) 0.1120(5) 0.101(3) Uani 1 1 d . . . . .
F20 F 0.4517(6) 0.3063(6) 0.2549(5) 0.076(3) Uani 1 1 d . . . . .
F21 F -0.3379(16) 0.4941(14) 0.1629(13) 0.085(7) Uani 0.49(3) 1 d . U P A 1
F21A F -0.2796(16) 0.5671(15) 0.1904(12) 0.081(6) Uani 0.51(3) 1 d . U P A 2
F22 F 0.6995(6) 0.7057(8) -0.1302(7) 0.120(5) Uani 1 1 d . . . . .
F23 F -0.2112(15) 0.4588(18) -0.1728(12) 0.109(9) Uani 0.57(3) 1 d . U P B 1
F23A F -0.256(2) 0.4173(17) -0.1505(16) 0.112(10) Uani 0.43(3) 1 d . U P B 2
F26 F 0.1509(19) 0.2663(12) -0.2694(10) 0.149(9) Uani 0.66(2) 1 d . U P C 1
F26A F 0.243(2) 0.2736(14) -0.2650(17) 0.079(9) Uani 0.34(2) 1 d . U P C 2
F29 F 0.4833(17) 0.8997(10) 0.0201(17) 0.126(9) Uani 0.66(3) 1 d . U P D 1
F29A F 0.391(4) 0.890(3) -0.065(4) 0.19(2) Uani 0.34(3) 1 d . U P D 2
F30 F 0.2333(9) 0.7780(7) 0.0455(9) 0.122(4) Uani 1 1 d . . . . .
F31 F 0.4436(16) 0.8159(11) 0.1027(12) 0.119(7) Uani 0.66(3) 1 d . U P D 1
F31A F 0.522(3) 0.873(2) 0.078(3) 0.133(15) Uani 0.34(3) 1 d . U P D 2
F37 F -0.3017(17) 0.5419(15) -0.1711(14) 0.116(8) Uani 0.57(3) 1 d . U P B 1
F37A F -0.237(3) 0.517(3) -0.174(2) 0.147(15) Uani 0.43(3) 1 d . U P B 2
F40 F 0.3592(15) 0.8590(11) -0.0123(16) 0.126(8) Uani 0.66(3) 1 d . U P D 1
F40A F 0.396(3) 0.8407(19) 0.054(3) 0.101(12) Uani 0.34(3) 1 d . U P D 2
F41 F 0.3011(11) 0.2427(8) -0.1938(12) 0.096(6) Uani 0.66(2) 1 d . U P C 1
F41A F 0.237(3) 0.2145(19) -0.172(2) 0.109(10) Uani 0.34(2) 1 d . U P C 2
F42 F 0.2657(11) 0.7158(6) 0.1453(8) 0.173(7) Uani 1 1 d . U . . .
O3 O 0.2240(6) 0.6138(5) 0.0565(5) 0.049(2) Uani 1 1 d . . . . .
O4 O 0.0998(5) 0.5660(5) -0.0879(5) 0.045(2) Uani 1 1 d . . . . .
N1 N 0.1237(5) 0.4926(5) 0.0650(5) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.3423(6) 0.6015(5) -0.0553(5) 0.036(2) Uani 1 1 d . . . . .
N6 N 0.2951(5) 0.5442(5) -0.0681(5) 0.035(2) Uani 1 1 d . . . . .
N8 N 0.0344(5) 0.5026(5) 0.0413(5) 0.037(3) Uani 1 1 d . . . . .
C3 C 0.0095(8) 0.7248(6) -0.1290(8) 0.071(4) Uani 1 1 d . . . . .
C4 C 0.4562(9) 0.3736(9) 0.2682(9) 0.057(4) Uani 1 1 d . . . . .
C5 C 0.6919(10) 0.7319(11) -0.0665(12) 0.079(5) Uani 1 1 d . . . . .
C7 C 0.1776(9) 0.6684(7) 0.0363(9) 0.054(4) Uani 1 1 d . . . . .
C8 C 0.2627(8) 0.3778(8) -0.1598(8) 0.048(3) Uani 1 1 d . . . . .
H8 H 0.301379 0.377573 -0.194370 0.058 Uiso 1 1 calc R U . . .
C10 C -0.1469(7) 0.4852(10) -0.0205(7) 0.054(3) Uani 1 1 d . . . . .
H10 H -0.107729 0.471866 -0.051898 0.064 Uiso 1 1 calc R U . . .
C11 C -0.0672(10) 0.7719(8) -0.1615(9) 0.091(5) Uani 1 1 d . . . . .
H11A H -0.075705 0.773374 -0.216939 0.137 Uiso 1 1 calc R U . . .
H11B H -0.053651 0.817087 -0.140754 0.137 Uiso 1 1 calc R U . . .
H11C H -0.121669 0.755520 -0.147839 0.137 Uiso 1 1 calc R U . . .
C12 C 0.2000(6) 0.4386(7) -0.0613(6) 0.036(3) Uani 1 1 d . . . . .
C14 C -0.0165(6) 0.4853(8) 0.0884(6) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.5680(10) 0.7845(9) -0.0210(11) 0.077(5) Uani 1 1 d . . . . .
H15 H 0.607477 0.819808 -0.000843 0.093 Uiso 1 1 calc R U . . .
C17 C 0.2162(11) 0.2622(10) -0.2022(10) 0.072(4) Uani 1 1 d . U . . .
C18 C 0.3083(6) 0.4973(6) -0.1184(7) 0.039(3) Uani 1 1 d . . . . .
C19 C -0.1725(7) 0.5192(9) 0.0984(7) 0.049(3) Uani 1 1 d . . . . .
H19 H -0.150697 0.529867 0.150386 0.059 Uiso 1 1 calc R U . . .
C20 C -0.2385(8) 0.4926(9) -0.0521(8) 0.060(4) Uani 1 1 d . . . . .
C22 C 0.3122(7) 0.4208(7) 0.2018(7) 0.043(3) Uani 1 1 d . . . . .
H22 H 0.287906 0.404533 0.242484 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0131(8) 0.4564(7) 0.1593(7) 0.045(3) Uani 1 1 d . . . . .
C27 C -0.2602(7) 0.5261(10) 0.0682(8) 0.057(3) Uani 1 1 d . . . . .
C28 C 0.2574(7) 0.4357(7) -0.1137(7) 0.040(3) Uani 1 1 d . . . . .
C29 C -0.1137(7) 0.4971(7) 0.0560(7) 0.045(3) Uani 1 1 d . . . . .
C30 C 0.5448(7) 0.6787(7) -0.0804(7) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.568870 0.642517 -0.103908 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2934(6) 0.4795(8) 0.0784(7) 0.041(3) Uani 1 1 d . . . . .
C38 C 0.1057(7) 0.4477(7) 0.1815(7) 0.038(3) Uani 1 1 d . . . . .
C40 C 0.4789(10) 0.7863(9) -0.0141(10) 0.072(4) Uani 1 1 d . U . . .
C44 C 0.3993(7) 0.4119(7) 0.2023(7) 0.044(3) Uani 1 1 d . . . . .
C45 C -0.0372(11) 0.7129(8) -0.0084(10) 0.087(5) Uani 1 1 d . . . . .
H45A H -0.080400 0.750029 -0.010453 0.105 Uiso 1 1 calc R U . . .
H45B H -0.018812 0.696575 0.044528 0.105 Uiso 1 1 calc R U . . .
C46 C 0.4362(7) 0.4340(9) 0.1445(8) 0.056(4) Uani 1 1 d . . . . .
H46 H 0.497416 0.425913 0.146492 0.067 Uiso 1 1 calc R U . . .
C54 C 0.0438(9) 0.7343(8) -0.0411(9) 0.061(4) Uani 1 1 d . . . . .
H54 H 0.069797 0.779289 -0.024606 0.073 Uiso 1 1 calc R U . . .
C57 C 0.2076(12) 0.7292(10) 0.0857(10) 0.073(4) Uani 1 1 d . U . . .
C60 C 0.2574(7) 0.4548(6) 0.1395(7) 0.035(2) Uani 1 1 d . . . . .
C62 C 0.1078(9) 0.6746(8) -0.0241(8) 0.054(4) Uani 1 1 d . . . . .
C65 C 0.4506(6) 0.5307(8) -0.2651(6) 0.047(3) Uani 1 1 d . . . . .
H65 H 0.479048 0.528514 -0.306793 0.057 Uiso 1 1 calc R U . . .
C66 C 0.3846(7) 0.4691(8) 0.0808(8) 0.055(4) Uani 1 1 d . . . . .
H66 H 0.410965 0.484994 0.041158 0.066 Uiso 1 1 calc R U . . .
C69 C -0.0305(9) 0.4337(8) 0.2154(8) 0.050(3) Uani 1 1 d . . . . .
H69 H -0.093071 0.434694 0.210515 0.060 Uiso 1 1 calc R U . . .
C70 C 0.1494(9) 0.3241(8) -0.1081(8) 0.055(3) Uani 1 1 d . . . . .
H70 H 0.110446 0.287199 -0.107725 0.066 Uiso 1 1 calc R U . . .
C71 C 0.0297(10) 0.4091(10) 0.2796(9) 0.068(5) Uani 1 1 d . . . . .
H71 H 0.012022 0.391799 0.323163 0.082 Uiso 1 1 calc R U . . .
C73 C 0.1460(8) 0.3824(7) -0.0620(8) 0.050(3) Uani 1 1 d . . . . .
H73 H 0.104471 0.382741 -0.029981 0.059 Uiso 1 1 calc R U . . .
C74 C 0.0707(8) 0.6241(7) -0.0775(8) 0.052(4) Uani 1 1 d . . . . .
C76 C 0.3651(6) 0.5131(7) -0.1673(6) 0.037(3) Uani 1 1 d . . . . .
C78 C 0.4559(9) 0.6746(8) -0.0718(8) 0.052(4) Uani 1 1 d . . . . .
C84 C 0.2123(9) 0.3238(7) -0.1536(9) 0.056(3) Uani 1 1 d . . . . .
C87 C -0.0532(10) 0.6110(12) -0.1938(9) 0.095(7) Uani 1 1 d . . . . .
H87A H -0.010109 0.611789 -0.226608 0.142 Uiso 1 1 calc R U . . .
H87B H -0.109341 0.630784 -0.220886 0.142 Uiso 1 1 calc R U . . .
H87C H -0.063363 0.564543 -0.180026 0.142 Uiso 1 1 calc R U . . .
C88 C -0.2939(7) 0.5131(13) -0.0091(8) 0.058(4) Uani 1 1 d . . . . .
H88 H -0.355366 0.518877 -0.030592 0.069 Uiso 1 1 calc R U . . .
C89 C -0.2723(10) 0.4772(12) -0.1345(10) 0.080(4) Uani 1 1 d . U . . .
C90 C 0.4581(8) 0.5825(8) -0.2195(8) 0.049(3) Uani 1 1 d . . . . .
H90 H 0.490648 0.621730 -0.226022 0.059 Uiso 1 1 calc R U . . .
C91 C 0.4234(10) 0.7302(9) -0.0389(9) 0.068(4) Uani 1 1 d . . . . .
H91 H 0.363552 0.730390 -0.033136 0.082 Uiso 1 1 calc R U . . .
C92 C 0.4001(7) 0.6162(7) -0.0977(8) 0.046(3) Uani 1 1 d . . . . .
C94 C -0.0183(8) 0.6502(8) -0.1245(8) 0.060(3) Uani 1 1 d . . . . .
C95 C 0.4493(12) 0.8394(9) 0.0307(11) 0.085(4) Uani 1 1 d . U . . .
C99 C 0.4115(6) 0.5741(7) -0.1575(6) 0.035(3) Uani 1 1 d . . . . .
C101 C 0.1632(7) 0.4645(6) 0.1308(7) 0.038(3) Uani 1 1 d . . . . .
C103 C -0.0772(8) 0.6523(7) -0.0669(8) 0.072(4) Uani 1 1 d . . . . .
H10C H -0.074810 0.609002 -0.039520 0.087 Uiso 1 1 calc R U . . .
H10D H -0.139562 0.661656 -0.092206 0.087 Uiso 1 1 calc R U . . .
C105 C 0.0869(11) 0.7380(12) -0.1690(11) 0.108(7) Uani 1 1 d . . . . .
H10E H 0.135045 0.706086 -0.150255 0.163 Uiso 1 1 calc R U . . .
H10F H 0.108783 0.783911 -0.158144 0.163 Uiso 1 1 calc R U . . .
H10G H 0.066026 0.732296 -0.223878 0.163 Uiso 1 1 calc R U . . .
C106 C -0.3225(9) 0.5480(10) 0.1208(11) 0.074(4) Uani 1 1 d . U . . .
C108 C 0.5967(9) 0.7325(8) -0.0563(8) 0.054(3) Uani 1 1 d . . . . .
Ir2 Ir 0.30166(5) 0.48172(3) 0.50049(5) 0.03376(18) Uani 0.936(6) 1 d . . P E 1
Ir2A Ir 0.2763(16) 0.4748(7) 0.5198(11) 0.060(4) Uani 0.064(6) 1 d . U P E 2
S1 S 0.3735(2) 0.5984(2) 0.2304(2) 0.0559(9) Uani 1 1 d . . . . .
S4 S 0.12288(17) 0.5310(2) 0.74166(17) 0.0496(8) Uani 1 1 d . . . . .
F1 F 0.0767(7) 0.6241(7) 0.1663(6) 0.090(3) Uani 1 1 d . . . . .
F2 F -0.2154(7) 0.2083(7) 0.5537(9) 0.119(4) Uani 1 1 d . . . . .
F4 F -0.0318(6) 0.6141(7) 0.2206(6) 0.086(3) Uani 1 1 d . . . . .
F7 F 0.7704(19) 0.4507(12) 0.6657(10) 0.127(8) Uani 0.68(3) 1 d . U P F 1
F7A F 0.838(3) 0.467(3) 0.660(2) 0.125(15) Uani 0.32(3) 1 d . U P F 2
F8 F 0.0518(7) 0.6985(6) 0.2463(7) 0.095(4) Uani 1 1 d . . . . .
F9 F 0.047(3) 0.1607(18) 0.406(2) 0.147(11) Uani 0.57(3) 1 d . U P G 1
F9A F 0.093(2) 0.163(2) 0.416(3) 0.116(10) Uani 0.43(3) 1 d . U P G 2
F12 F 0.3201(9) 0.7922(7) 0.6760(10) 0.073(5) Uani 0.622(17) 1 d . U P H 1
F12A F 0.199(2) 0.7602(18) 0.682(2) 0.087(9) Uani 0.378(17) 1 d . U P H 2
F14 F 0.2187(15) 0.7445(12) 0.7190(14) 0.099(6) Uani 0.622(17) 1 d . U P H 1
F14A F 0.2728(17) 0.7152(15) 0.7782(18) 0.072(7) Uani 0.378(17) 1 d . U P H 2
F15 F 0.3000(12) 0.2804(8) 0.3408(7) 0.196(9) Uani 1 1 d . . . . .
F19 F 0.1525(18) 0.1478(13) 0.493(2) 0.104(8) Uani 0.57(3) 1 d . U P G 1
F19A F 0.179(2) 0.1422(18) 0.546(3) 0.140(11) Uani 0.43(3) 1 d . U P G 2
F24 F -0.1943(8) 0.2998(9) 0.6142(10) 0.171(8) Uani 1 1 d . . . . .
F25 F 0.0523(17) 0.0956(9) 0.5082(18) 0.102(8) Uani 0.57(3) 1 d . U P G 1
F25A F 0.007(3) 0.1080(18) 0.456(2) 0.116(11) Uani 0.43(3) 1 d . U P G 2
F27 F 0.3176(19) 0.7281(15) 0.7715(15) 0.125(8) Uani 0.622(17) 1 d . U P H 1
F27A F 0.3824(15) 0.7450(13) 0.7601(14) 0.081(8) Uani 0.378(17) 1 d . U P H 2
F28 F 0.8606(10) 0.5283(14) 0.6470(9) 0.111(7) Uani 0.68(3) 1 d . U P F 1
F28A F 0.801(3) 0.574(2) 0.653(2) 0.115(13) Uani 0.32(3) 1 d . U P F 2
F32 F 0.7875(10) 0.4181(10) 0.3119(11) 0.104(6) Uani 0.71(2) 1 d . U P I 1
F32A F 0.818(3) 0.476(3) 0.316(3) 0.122(13) Uani 0.29(2) 1 d . U P I 2
F33 F 0.8543(13) 0.5087(12) 0.3436(12) 0.119(7) Uani 0.71(2) 1 d . U P I 1
F33A F 0.9133(19) 0.461(2) 0.413(2) 0.089(11) Uani 0.29(2) 1 d . U P I 2
F34 F -0.2264(8) 0.2983(9) 0.4975(10) 0.159(7) Uani 1 1 d . . . . .
F35 F 0.7360(16) 0.5501(16) 0.6642(12) 0.127(9) Uani 0.68(3) 1 d . U P F 1
F35A F 0.712(2) 0.502(2) 0.6709(17) 0.078(10) Uani 0.32(3) 1 d . U P F 2
F36 F 0.2771(7) 0.2221(5) 0.4313(7) 0.104(4) Uani 1 1 d . . . . .
F38 F 0.1818(8) 0.2882(6) 0.3779(7) 0.119(4) Uani 1 1 d . . . . .
F39 F 0.8948(15) 0.4170(16) 0.4102(16) 0.151(10) Uani 0.71(2) 1 d . U P I 1
F39A F 0.851(3) 0.379(2) 0.384(3) 0.108(12) Uani 0.29(2) 1 d . U P I 2
O1 O 0.2777(6) 0.3915(5) 0.4345(5) 0.047(2) Uani 1 1 d . . . . .
O2 O 0.4013(5) 0.4313(5) 0.5824(5) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.4717(5) 0.4998(5) 0.4544(5) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.2133(6) 0.4578(5) 0.5645(5) 0.037(2) Uani 1 1 d . . . . .
N5 N 0.1682(6) 0.4002(6) 0.5513(6) 0.047(3) Uani 1 1 d . . . . .
N7 N 0.3853(5) 0.5120(6) 0.4341(5) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.3474(7) 0.5438(6) 0.3660(7) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.0482(7) 0.4139(8) 0.7111(7) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.013040 0.374992 0.712735 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0986(7) 0.4266(8) 0.6564(8) 0.049(3) Uani 1 1 d . . . . .
C9 C 0.1093(8) 0.5970(9) 0.2976(8) 0.055(4) Uani 1 1 d . . . . .
C13 C 0.0511(9) 0.6339(9) 0.2336(9) 0.058(4) Uani 1 1 d . . . . .
C16 C 0.6776(7) 0.4826(10) 0.3932(7) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.655083 0.476511 0.340359 0.062 Uiso 1 1 calc R U . . .
C21 C 0.0876(15) 0.1490(11) 0.4927(14) 0.099(5) Uani 1 1 d . U . . .
C23 C 0.4910(8) 0.3332(7) 0.6287(7) 0.054(3) Uani 1 1 d . . . . .
C24 C 0.3679(8) 0.6201(7) 0.5664(7) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.408977 0.620639 0.533918 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6550(8) 0.5114(8) 0.5172(7) 0.053(4) Uani 1 1 d . . . . .
H25 H 0.616923 0.525763 0.549067 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4827(9) 0.5997(9) 0.2237(8) 0.059(4) Uani 1 1 d . . . . .
H31 H 0.501625 0.617388 0.180838 0.071 Uiso 1 1 calc R U . . .
C32 C 0.6220(7) 0.5043(7) 0.4413(7) 0.048(4) Uani 1 1 d . . . . .
C33 C -0.0844(10) 0.2645(10) 0.5519(11) 0.072(5) Uani 1 1 d . . . . .
C34 C 0.2516(7) 0.5550(7) 0.3594(7) 0.043(3) Uani 1 1 d . . . . .
C35 C 0.4227(8) 0.3703(8) 0.5733(7) 0.046(3) Uani 1 1 d . . . . .
C37 C 0.4027(8) 0.5602(8) 0.3184(7) 0.043(3) Uani 1 1 d . . . . .
C39 C 0.8293(11) 0.4510(12) 0.3786(12) 0.086(4) Uani 1 1 d . U . . .
C41 C 0.3824(10) 0.3258(7) 0.5136(8) 0.054(4) Uani 1 1 d . . . . .
C42 C 0.1994(6) 0.5049(7) 0.6162(6) 0.042(4) Uani 1 1 d . . . . .
C43 C 0.5721(9) 0.3232(8) 0.5182(8) 0.076(4) Uani 1 1 d . . . . .
H43A H 0.534540 0.360794 0.495668 0.115 Uiso 1 1 calc R U . . .
H43B H 0.581207 0.292604 0.478012 0.115 Uiso 1 1 calc R U . . .
H43C H 0.629644 0.340355 0.545706 0.115 Uiso 1 1 calc R U . . .
C47 C 0.4319(12) 0.2553(9) 0.5353(12) 0.088(5) Uani 1 1 d . . . . .
H47 H 0.430545 0.222915 0.492722 0.105 Uiso 1 1 calc R U . . .
C48 C 0.1422(6) 0.4874(9) 0.6639(7) 0.045(3) Uani 1 1 d . . . . .
C49 C 0.4381(9) 0.2822(8) 0.6705(9) 0.070(4) Uani 1 1 d . . . . .
H49A H 0.390491 0.305296 0.689848 0.083 Uiso 1 1 calc R U . . .
H49B H 0.478288 0.259223 0.713149 0.083 Uiso 1 1 calc R U . . .
C50 C 0.2144(7) 0.5301(8) 0.4190(6) 0.040(3) Uani 1 1 d . . . . .
C51 C 0.7419(8) 0.4981(8) 0.5479(8) 0.060(4) Uani 1 1 d . . . . .
C52 C 0.1084(7) 0.3860(7) 0.5937(7) 0.041(3) Uani 1 1 d . . . . .
C53 C 0.0399(12) 0.2138(9) 0.5174(14) 0.101(7) Uani 1 1 d . . . . .
C55 C 0.0537(8) 0.3249(7) 0.5709(8) 0.047(3) Uani 1 1 d . . . . .
C56 C 0.5579(9) 0.3773(8) 0.6818(9) 0.064(4) Uani 1 1 d . . . . .
H56A H 0.548156 0.424391 0.666642 0.097 Uiso 1 1 calc R U . . .
H56B H 0.618284 0.363998 0.678821 0.097 Uiso 1 1 calc R U . . .
H56C H 0.550246 0.371683 0.733977 0.097 Uiso 1 1 calc R U . . .
C58 C 0.7668(7) 0.4703(8) 0.4260(8) 0.056(4) Uani 1 1 d . . . . .
C59 C 0.0717(7) 0.5714(8) 0.3563(8) 0.051(3) Uani 1 1 d . . . . .
H59 H 0.010031 0.576448 0.354891 0.061 Uiso 1 1 calc R U . . .
C61 C 0.3138(7) 0.5647(7) 0.5670(6) 0.038(3) Uani 1 1 d . . . . .
C63 C -0.1775(11) 0.2660(10) 0.5560(12) 0.081(5) Uani 1 1 d . . . . .
C64 C 0.3157(9) 0.3373(8) 0.4548(8) 0.052(3) Uani 1 1 d . . . . .
C67 C 0.4912(7) 0.5493(7) 0.3375(6) 0.043(3) Uani 1 1 d . . . . .
C68 C 0.7778(10) 0.5032(8) 0.6325(9) 0.071(4) Uani 1 1 d . U . . .
C72 C 0.3038(8) 0.6758(8) 0.6589(8) 0.049(3) Uani 1 1 d . . . . .
C75 C 0.5261(9) 0.2849(7) 0.5741(8) 0.069(3) Uani 1 1 d . . . . .
C77 C 0.2957(12) 0.7355(10) 0.7036(12) 0.078(4) Uani 1 1 d . U . . .
C79 C -0.0434(12) 0.2112(9) 0.5252(11) 0.084(5) Uani 1 1 d . . . . .
H79 H -0.076177 0.171044 0.511708 0.100 Uiso 1 1 calc R U . . .
C80 C 0.3630(9) 0.6719(8) 0.6103(9) 0.055(3) Uani 1 1 d . . . . .
H80 H 0.401784 0.708695 0.609025 0.066 Uiso 1 1 calc R U . . .
C81 C 0.2755(13) 0.2802(11) 0.3997(10) 0.081(5) Uani 1 1 d . . . . .
C82 C 0.0917(12) 0.2699(9) 0.5421(12) 0.086(6) Uani 1 1 d . . . . .
H82 H 0.152537 0.270799 0.539414 0.103 Uiso 1 1 calc R U . . .
C83 C -0.0302(9) 0.3231(8) 0.5746(8) 0.054(4) Uani 1 1 d . . . . .
H83 H -0.056011 0.361384 0.592802 0.065 Uiso 1 1 calc R U . . .
C85 C 0.5269(7) 0.5170(9) 0.4099(6) 0.047(3) Uani 1 1 d . . . . .
C86 C 0.1258(7) 0.5393(7) 0.4152(7) 0.046(3) Uani 1 1 d . . . . .
H86 H 0.100875 0.522566 0.455359 0.056 Uiso 1 1 calc R U . . .
C93 C 0.2474(8) 0.6210(7) 0.6601(8) 0.051(3) Uani 1 1 d . . . . .
H93 H 0.204623 0.622324 0.690890 0.061 Uiso 1 1 calc R U . . .
C96 C 0.0571(8) 0.4668(10) 0.7624(8) 0.064(5) Uani 1 1 d . . . . .
H96 H 0.029664 0.467413 0.804816 0.077 Uiso 1 1 calc R U . . .
C97 C 0.5937(9) 0.2306(7) 0.6121(8) 0.080(4) Uani 1 1 d . . . . .
H97A H 0.624473 0.212198 0.574466 0.119 Uiso 1 1 calc R U . . .
H97B H 0.562040 0.194509 0.632113 0.119 Uiso 1 1 calc R U . . .
H97C H 0.637065 0.250994 0.653761 0.119 Uiso 1 1 calc R U . . .
C98 C 0.5369(10) 0.5750(9) 0.2811(9) 0.062(4) Uani 1 1 d . . . . .
H98 H 0.599458 0.573720 0.286166 0.075 Uiso 1 1 calc R U . . .
C100 C 0.2537(7) 0.5653(7) 0.6171(7) 0.040(3) Uani 1 1 d . . . . .
C102 C 0.7987(7) 0.4784(14) 0.5007(8) 0.059(4) Uani 1 1 d . . . . .
H102 H 0.859835 0.470748 0.521740 0.071 Uiso 1 1 calc R U . . .
C104 C 0.1996(7) 0.5877(7) 0.2990(7) 0.046(3) Uani 1 1 d . . . . .
H104 H 0.224621 0.603909 0.258673 0.055 Uiso 1 1 calc R U . . .
C107 C 0.3970(10) 0.2298(7) 0.6028(9) 0.086(4) Uani 1 1 d . . . . .
H10A H 0.417839 0.183462 0.616432 0.103 Uiso 1 1 calc R U . . .
H10B H 0.331255 0.230420 0.591837 0.103 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 O3 2.121(10) . ?
Ir1 O4 2.157(9) . ?
Ir1 N1 2.033(7) . ?
Ir1 N6 2.036(8) . ?
Ir1 C12 1.946(13) . ?
Ir1 C36 1.975(12) . ?
S2 C65 1.707(14) . ?
S2 C76 1.728(12) . ?
S3 C38 1.724(13) . ?
S3 C71 1.696(14) . ?
F3 C106 1.14(3) . ?
F3A C106 1.38(3) . ?
F5 C89 1.28(3) . ?
F5A C89 1.28(3) . ?
F6 C4 1.333(16) . ?
F10 C4 1.313(17) . ?
F11 C17 1.35(3) . ?
F11A F41A 1.30(5) . ?
F11A C17 1.20(3) . ?
F13 C5 1.32(2) . ?
F16 C5 1.32(2) . ?
F17 C106 1.40(3) . ?
F17A C106 1.20(3) . ?
F18 C57 1.377(19) . ?
F20 C4 1.36(2) . ?
F21 C106 1.37(3) . ?
F21A C106 1.34(3) . ?
F22 C5 1.29(2) . ?
F23 C89 1.33(3) . ?
F23A C89 1.27(3) . ?
F26 C17 1.40(2) . ?
F26A C17 1.30(3) . ?
F29 C95 1.34(2) . ?
F30 C57 1.32(2) . ?
F31 C95 1.40(3) . ?
F31A C95 1.41(4) . ?
F37 C89 1.47(3) . ?
F37A C89 1.28(4) . ?
F40 C95 1.49(3) . ?
F40A C95 1.01(3) . ?
F41 C17 1.34(2) . ?
F41A C17 1.11(4) . ?
F42 C57 1.27(2) . ?
O3 C7 1.308(17) . ?
O4 C74 1.270(16) . ?
N1 N8 1.365(11) . ?
N1 C101 1.336(15) . ?
N3 N6 1.348(14) . ?
N3 C92 1.327(14) . ?
N6 C18 1.347(14) . ?
N8 C14 1.318(12) . ?
C3 C11 1.525(16) . ?
C3 C54 1.57(2) . ?
C3 C94 1.554(19) . ?
C3 C105 1.543(18) . ?
C4 C44 1.52(2) . ?
C5 C108 1.518(19) . ?
C7 C57 1.52(2) . ?
C7 C62 1.36(2) . ?
C8 H8 0.9500 . ?
C8 C28 1.435(19) . ?
C8 C84 1.346(19) . ?
C10 H10 0.9500 . ?
C10 C20 1.412(17) . ?
C10 C29 1.385(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C28 1.428(14) . ?
C12 C73 1.391(18) . ?
C14 C26 1.388(17) . ?
C14 C29 1.505(15) . ?
C15 H15 0.9500 . ?
C15 C40 1.41(2) . ?
C15 C108 1.34(2) . ?
C17 C84 1.52(2) . ?
C18 C28 1.467(17) . ?
C18 C76 1.405(14) . ?
C19 H19 0.9500 . ?
C19 C27 1.353(16) . ?
C19 C29 1.377(14) . ?
C20 C88 1.336(19) . ?
C20 C89 1.50(2) . ?
C22 H22 0.9500 . ?
C22 C44 1.352(15) . ?
C22 C60 1.423(17) . ?
C26 C38 1.409(17) . ?
C26 C69 1.404(17) . ?
C27 C88 1.404(19) . ?
C27 C106 1.549(18) . ?
C30 H30 0.9500 . ?
C30 C78 1.414(16) . ?
C30 C108 1.35(2) . ?
C36 C60 1.424(16) . ?
C36 C66 1.413(13) . ?
C38 C101 1.443(14) . ?
C40 C91 1.42(2) . ?
C40 C95 1.46(2) . ?
C44 C46 1.364(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C54 1.552(19) . ?
C45 C103 1.63(2) . ?
C46 H46 0.9500 . ?
C46 C66 1.431(19) . ?
C54 H54 1.0000 . ?
C54 C62 1.533(19) . ?
C60 C101 1.438(15) . ?
C62 C74 1.42(2) . ?
C65 H65 0.9500 . ?
C65 C90 1.31(2) . ?
C66 H66 0.9500 . ?
C69 H69 0.9500 . ?
C69 C71 1.41(2) . ?
C70 H70 0.9500 . ?
C70 C73 1.44(2) . ?
C70 C84 1.398(17) . ?
C71 H71 0.9500 . ?
C73 H73 0.9500 . ?
C74 C94 1.540(17) . ?
C76 C99 1.401(18) . ?
C78 C91 1.40(2) . ?
C78 C92 1.461(19) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C94 1.47(2) . ?
C88 H88 0.9500 . ?
C90 H90 0.9500 . ?
C90 C99 1.463(14) . ?
C91 H91 0.9500 . ?
C92 C99 1.406(18) . ?
C94 C103 1.519(17) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
Ir2 O1 2.142(10) . ?
Ir2 O2 2.139(8) . ?
Ir2 N4 2.022(9) . ?
Ir2 N7 2.030(8) . ?
Ir2 C50 2.011(13) . ?
Ir2 C61 2.027(13) . ?
Ir2A O1 2.265(16) . ?
Ir2A O2 2.192(15) . ?
Ir2A N4 1.43(4) . ?
Ir2A N5 2.39(3) . ?
Ir2A C42 2.38(3) . ?
Ir2A C50 2.16(2) . ?
Ir2A C61 2.013(17) . ?
Ir2A C100 2.59(2) . ?
S1 C31 1.714(13) . ?
S1 C37 1.730(13) . ?
S4 C48 1.730(13) . ?
S4 C96 1.723(17) . ?
F1 C13 1.369(18) . ?
F2 C63 1.29(2) . ?
F4 C13 1.308(17) . ?
F7 C68 1.22(2) . ?
F7A C68 1.19(4) . ?
F8 C13 1.31(2) . ?
F9 C21 1.58(4) . ?
F9A C21 1.42(5) . ?
F12 C77 1.32(2) . ?
F12A C77 1.54(4) . ?
F14 F27 1.65(4) . ?
F14 C77 1.29(3) . ?
F14A C77 1.52(4) . ?
F15 C81 1.201(19) . ?
F19 C21 1.00(3) . ?
F19A C21 1.53(5) . ?
F24 C63 1.32(2) . ?
F25 C21 1.25(3) . ?
F25A C21 1.52(4) . ?
F27 C77 1.21(3) . ?
F27A C77 1.51(3) . ?
F28 C68 1.34(2) . ?
F28A C68 1.48(5) . ?
F32 C39 1.40(3) . ?
F32A C39 1.22(5) . ?
F33 C39 1.40(3) . ?
F33A C39 1.33(4) . ?
F34 C63 1.32(2) . ?
F35 C68 1.33(3) . ?
F35A C68 1.35(4) . ?
F36 C81 1.29(2) . ?
F38 C81 1.42(2) . ?
F39 C39 1.25(3) . ?
F39A C39 1.47(5) . ?
O1 C64 1.246(18) . ?
O2 C35 1.277(17) . ?
N2 N7 1.325(12) . ?
N2 C85 1.334(12) . ?
N4 N5 1.336(15) . ?
N4 C42 1.371(15) . ?
N5 C52 1.348(14) . ?
N7 C1 1.395(15) . ?
C1 C34 1.473(15) . ?
C1 C37 1.373(15) . ?
C2 H2 0.9500 . ?
C2 C6 1.403(16) . ?
C2 C96 1.39(2) . ?
C6 C48 1.38(2) . ?
C6 C52 1.424(19) . ?
C9 C13 1.49(2) . ?
C9 C59 1.408(18) . ?
C9 C104 1.400(16) . ?
C16 H16 0.9500 . ?
C16 C32 1.412(15) . ?
C16 C58 1.397(17) . ?
C21 C53 1.59(3) . ?
C23 C35 1.484(18) . ?
C23 C49 1.591(18) . ?
C23 C56 1.525(19) . ?
C23 C75 1.555(16) . ?
C24 H24 0.9500 . ?
C24 C61 1.385(18) . ?
C24 C80 1.31(2) . ?
C25 H25 0.9500 . ?
C25 C32 1.361(17) . ?
C25 C51 1.362(18) . ?
C31 H31 0.9500 . ?
C31 C98 1.28(2) . ?
C32 C85 1.475(16) . ?
C33 C63 1.45(2) . ?
C33 C79 1.37(2) . ?
C33 C83 1.44(2) . ?
C34 C50 1.414(16) . ?
C34 C104 1.370(18) . ?
C35 C41 1.430(19) . ?
C37 C67 1.351(17) . ?
C39 C58 1.47(2) . ?
C41 C47 1.61(2) . ?
C41 C64 1.33(2) . ?
C42 C48 1.401(14) . ?
C42 C100 1.464(17) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C75 1.552(19) . ?
C47 H47 1.0000 . ?
C47 C75 1.58(2) . ?
C47 C107 1.52(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C107 1.63(2) . ?
C50 C86 1.365(14) . ?
C51 C68 1.51(2) . ?
C51 C102 1.400(18) . ?
C52 C55 1.487(19) . ?
C53 C79 1.32(2) . ?
C53 C82 1.39(2) . ?
C55 C82 1.39(2) . ?
C55 C83 1.310(17) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 C102 1.342(19) . ?
C59 H59 0.9500 . ?
C59 C86 1.362(18) . ?
C61 C100 1.425(15) . ?
C64 C81 1.55(2) . ?
C67 C85 1.454(18) . ?
C67 C98 1.449(17) . ?
C72 C77 1.46(2) . ?
C72 C80 1.396(17) . ?
C72 C93 1.399(19) . ?
C75 C97 1.554(17) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C86 H86 0.9500 . ?
C93 H93 0.9500 . ?
C93 C100 1.368(19) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98 0.9500 . ?
C102 H102 0.9500 . ?
C104 H104 0.9500 . ?
C107 H10A 0.9900 . ?
C107 H10B 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
O3 Ir1 O4 90.4(4) . . ?
N1 Ir1 O3 88.0(4) . . ?
N1 Ir1 O4 94.3(3) . . ?
N1 Ir1 N6 174.6(4) . . ?
N6 Ir1 O3 94.0(4) . . ?
N6 Ir1 O4 90.8(3) . . ?
C12 Ir1 O3 174.2(4) . . ?
C12 Ir1 O4 92.0(4) . . ?
C12 Ir1 N1 97.0(4) . . ?
C12 Ir1 N6 80.8(4) . . ?
C12 Ir1 C36 88.9(6) . . ?
C36 Ir1 O3 89.2(5) . . ?
C36 Ir1 O4 174.7(3) . . ?
C36 Ir1 N1 80.4(4) . . ?
C36 Ir1 N6 94.5(4) . . ?
C65 S2 C76 90.6(6) . . ?
C71 S3 C38 91.3(7) . . ?
C17 F11A F41A 52(2) . . ?
C17 F41A F11A 59(2) . . ?
C7 O3 Ir1 124.6(9) . . ?
C74 O4 Ir1 120.3(9) . . ?
N8 N1 Ir1 118.8(6) . . ?
C101 N1 Ir1 116.0(6) . . ?
C101 N1 N8 125.2(8) . . ?
C92 N3 N6 119.5(10) . . ?
N3 N6 Ir1 119.7(7) . . ?
C18 N6 Ir1 116.8(7) . . ?
C18 N6 N3 123.3(8) . . ?
C14 N8 N1 117.4(9) . . ?
C11 C3 C54 112.3(12) . . ?
C11 C3 C94 114.1(12) . . ?
C11 C3 C105 109.2(12) . . ?
C94 C3 C54 95.7(10) . . ?
C105 C3 C54 108.9(12) . . ?
C105 C3 C94 115.9(13) . . ?
F6 C4 F20 105.9(12) . . ?
F6 C4 C44 112.3(12) . . ?
F10 C4 F6 107.6(13) . . ?
F10 C4 F20 106.1(13) . . ?
F10 C4 C44 113.5(12) . . ?
F20 C4 C44 110.9(13) . . ?
F13 C5 C108 112.0(16) . . ?
F16 C5 F13 106.7(14) . . ?
F16 C5 C108 112.8(16) . . ?
F22 C5 F13 109.0(17) . . ?
F22 C5 F16 103.1(18) . . ?
F22 C5 C108 112.7(13) . . ?
O3 C7 C57 114.9(14) . . ?
O3 C7 C62 126.1(14) . . ?
C62 C7 C57 119.0(15) . . ?
C28 C8 H8 120.4 . . ?
C84 C8 H8 120.4 . . ?
C84 C8 C28 119.3(11) . . ?
C20 C10 H10 119.7 . . ?
C29 C10 H10 119.7 . . ?
C29 C10 C20 120.5(11) . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C12 Ir1 115.1(9) . . ?
C73 C12 Ir1 130.1(8) . . ?
C73 C12 C28 114.7(12) . . ?
N8 C14 C26 125.3(9) . . ?
N8 C14 C29 112.9(10) . . ?
C26 C14 C29 121.6(9) . . ?
C40 C15 H15 120.3 . . ?
C108 C15 H15 120.3 . . ?
C108 C15 C40 119.4(14) . . ?
F11 C17 F26 97.1(18) . . ?
F11 C17 C84 111.5(14) . . ?
F11A C17 F26A 113(3) . . ?
F11A C17 C84 119(2) . . ?
F26 C17 C84 110.1(17) . . ?
F26A C17 C84 114.9(17) . . ?
F41 C17 F11 98.9(17) . . ?
F41 C17 F26 128.1(19) . . ?
F41 C17 C84 109.1(15) . . ?
F41A C17 F11A 68(3) . . ?
F41A C17 F26A 117(3) . . ?
F41A C17 C84 117(2) . . ?
N6 C18 C28 112.3(9) . . ?
N6 C18 C76 118.2(10) . . ?
C76 C18 C28 129.5(11) . . ?
C27 C19 H19 119.0 . . ?
C27 C19 C29 122.0(12) . . ?
C29 C19 H19 119.0 . . ?
C10 C20 C89 119.0(13) . . ?
C88 C20 C10 120.4(13) . . ?
C88 C20 C89 120.6(12) . . ?
C44 C22 H22 120.4 . . ?
C44 C22 C60 119.2(11) . . ?
C60 C22 H22 120.4 . . ?
C14 C26 C38 115.2(10) . . ?
C14 C26 C69 133.2(12) . . ?
C69 C26 C38 111.6(12) . . ?
C19 C27 C88 120.3(11) . . ?
C19 C27 C106 118.7(13) . . ?
C88 C27 C106 120.9(12) . . ?
C8 C28 C18 122.7(10) . . ?
C12 C28 C8 122.4(12) . . ?
C12 C28 C18 114.9(11) . . ?
C10 C29 C14 118.9(9) . . ?
C19 C29 C10 117.5(10) . . ?
C19 C29 C14 123.6(11) . . ?
C78 C30 H30 119.0 . . ?
C108 C30 H30 119.0 . . ?
C108 C30 C78 122.0(13) . . ?
C60 C36 Ir1 114.2(7) . . ?
C66 C36 Ir1 127.2(10) . . ?
C66 C36 C60 118.5(12) . . ?
C26 C38 S3 112.2(9) . . ?
C26 C38 C101 120.9(11) . . ?
C101 C38 S3 126.8(9) . . ?
C15 C40 C91 119.1(15) . . ?
C15 C40 C95 119.6(15) . . ?
C91 C40 C95 120.4(13) . . ?
C22 C44 C4 118.4(12) . . ?
C22 C44 C46 121.9(12) . . ?
C46 C44 C4 119.6(11) . . ?
H45A C45 H45B 109.5 . . ?
C54 C45 H45A 111.7 . . ?
C54 C45 H45B 111.7 . . ?
C54 C45 C103 100.3(11) . . ?
C103 C45 H45A 111.7 . . ?
C103 C45 H45B 111.7 . . ?
C44 C46 H46 119.4 . . ?
C44 C46 C66 121.3(10) . . ?
C66 C46 H46 119.4 . . ?
C3 C54 H54 115.8 . . ?
C45 C54 C3 103.1(12) . . ?
C45 C54 H54 115.8 . . ?
C62 C54 C3 99.9(11) . . ?
C62 C54 C45 104.2(12) . . ?
C62 C54 H54 115.8 . . ?
F18 C57 C7 110.9(14) . . ?
F30 C57 F18 104.2(16) . . ?
F30 C57 C7 110.8(14) . . ?
F42 C57 F18 104.5(15) . . ?
F42 C57 F30 112.3(17) . . ?
F42 C57 C7 113.5(17) . . ?
C22 C60 C36 120.7(9) . . ?
C22 C60 C101 124.4(10) . . ?
C36 C60 C101 114.8(10) . . ?
C7 C62 C54 126.5(15) . . ?
C7 C62 C74 127.5(14) . . ?
C74 C62 C54 105.4(12) . . ?
S2 C65 H65 122.8 . . ?
C90 C65 S2 114.4(8) . . ?
C90 C65 H65 122.8 . . ?
C36 C66 C46 118.3(12) . . ?
C36 C66 H66 120.8 . . ?
C46 C66 H66 120.8 . . ?
C26 C69 H69 124.1 . . ?
C26 C69 C71 111.9(12) . . ?
C71 C69 H69 124.1 . . ?
C73 C70 H70 121.3 . . ?
C84 C70 H70 121.3 . . ?
C84 C70 C73 117.3(12) . . ?
S3 C71 H71 123.5 . . ?
C69 C71 S3 113.0(10) . . ?
C69 C71 H71 123.5 . . ?
C12 C73 C70 123.9(11) . . ?
C12 C73 H73 118.0 . . ?
C70 C73 H73 118.0 . . ?
O4 C74 C62 129.9(12) . . ?
O4 C74 C94 121.7(14) . . ?
C62 C74 C94 108.3(11) . . ?
C18 C76 S2 128.6(10) . . ?
C99 C76 S2 112.4(8) . . ?
C99 C76 C18 119.0(10) . . ?
C30 C78 C92 121.9(13) . . ?
C91 C78 C30 116.4(13) . . ?
C91 C78 C92 121.7(11) . . ?
C8 C84 C17 120.1(12) . . ?
C8 C84 C70 122.1(13) . . ?
C70 C84 C17 117.5(13) . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C94 C87 H87A 109.5 . . ?
C94 C87 H87B 109.5 . . ?
C94 C87 H87C 109.5 . . ?
C20 C88 C27 119.1(11) . . ?
C20 C88 H88 120.4 . . ?
C27 C88 H88 120.4 . . ?
F5 C89 F23 117(2) . . ?
F5 C89 F37 99(2) . . ?
F5 C89 C20 114.2(17) . . ?
F5A C89 C20 111(2) . . ?
F23 C89 F37 101(2) . . ?
F23 C89 C20 115.8(15) . . ?
F23A C89 F5A 116(3) . . ?
F23A C89 F37A 109(3) . . ?
F23A C89 C20 112(2) . . ?
F37 C89 C20 105.9(19) . . ?
F37A C89 F5A 99(3) . . ?
F37A C89 C20 109(3) . . ?
C65 C90 H90 123.2 . . ?
C65 C90 C99 113.5(12) . . ?
C99 C90 H90 123.2 . . ?
C40 C91 H91 119.7 . . ?
C78 C91 C40 120.7(13) . . ?
C78 C91 H91 119.7 . . ?
N3 C92 C78 114.4(12) . . ?
N3 C92 C99 121.4(11) . . ?
C99 C92 C78 123.9(10) . . ?
C74 C94 C3 97.4(11) . . ?
C87 C94 C3 121.0(14) . . ?
C87 C94 C74 114.1(12) . . ?
C87 C94 C103 115.6(13) . . ?
C103 C94 C3 102.8(11) . . ?
C103 C94 C74 103.0(10) . . ?
F29 C95 F31 122(2) . . ?
F29 C95 F40 92(2) . . ?
F29 C95 C40 113.0(15) . . ?
F31 C95 F40 109.4(18) . . ?
F31 C95 C40 111.2(17) . . ?
F31A C95 C40 112(2) . . ?
F40A C95 F31A 110(3) . . ?
F40A C95 C40 129(3) . . ?
C40 C95 F40 105.5(16) . . ?
C76 C99 C90 108.8(11) . . ?
C76 C99 C92 118.1(9) . . ?
C92 C99 C90 132.8(12) . . ?
N1 C101 C38 115.8(10) . . ?
N1 C101 C60 114.3(9) . . ?
C60 C101 C38 129.9(11) . . ?
C45 C103 H10C 110.7 . . ?
C45 C103 H10D 110.7 . . ?
C94 C103 C45 105.4(11) . . ?
C94 C103 H10C 110.7 . . ?
C94 C103 H10D 110.7 . . ?
H10C C103 H10D 108.8 . . ?
C3 C105 H10E 109.5 . . ?
C3 C105 H10F 109.5 . . ?
C3 C105 H10G 109.5 . . ?
H10E C105 H10F 109.5 . . ?
H10E C105 H10G 109.5 . . ?
H10F C105 H10G 109.5 . . ?
F3 C106 F17 118(2) . . ?
F3 C106 F21 109(3) . . ?
F3 C106 C27 116(2) . . ?
F3A C106 C27 108.6(17) . . ?
F17 C106 C27 107.0(16) . . ?
F17A C106 F3A 111(2) . . ?
F17A C106 F21A 112(2) . . ?
F17A C106 C27 114(2) . . ?
F21 C106 F17 96.0(18) . . ?
F21 C106 C27 108.8(17) . . ?
F21A C106 F3A 96.4(19) . . ?
F21A C106 C27 113.9(15) . . ?
C15 C108 C5 119.4(14) . . ?
C15 C108 C30 122.2(13) . . ?
C30 C108 C5 118.3(14) . . ?
O2 Ir2 O1 90.1(4) . . ?
N4 Ir2 O1 93.6(4) . . ?
N4 Ir2 O2 88.1(3) . . ?
N4 Ir2 N7 175.8(4) . . ?
N4 Ir2 C61 80.9(4) . . ?
N7 Ir2 O1 88.7(4) . . ?
N7 Ir2 O2 95.4(3) . . ?
C50 Ir2 O1 89.3(5) . . ?
C50 Ir2 O2 176.0(4) . . ?
C50 Ir2 N4 95.9(4) . . ?
C50 Ir2 N7 80.6(4) . . ?
C50 Ir2 C61 90.3(5) . . ?
C61 Ir2 O1 174.4(4) . . ?
C61 Ir2 O2 90.7(4) . . ?
C61 Ir2 N7 96.8(5) . . ?
O1 Ir2A N5 79.4(6) . . ?
O1 Ir2A C42 139.4(14) . . ?
O1 Ir2A C100 172.6(14) . . ?
O2 Ir2A O1 85.7(6) . . ?
O2 Ir2A N5 102.3(9) . . ?
O2 Ir2A C42 104.1(8) . . ?
O2 Ir2A C100 99.0(5) . . ?
N4 Ir2A O1 108.5(11) . . ?
N4 Ir2A O2 104.2(11) . . ?
N4 Ir2A N5 29.1(7) . . ?
N4 Ir2A C42 31.0(7) . . ?
N4 Ir2A C50 111.3(11) . . ?
N4 Ir2A C61 98.0(11) . . ?
N4 Ir2A C100 64.9(8) . . ?
N5 Ir2A C100 94.0(11) . . ?
C42 Ir2A N5 60.1(9) . . ?
C42 Ir2A C100 33.9(5) . . ?
C50 Ir2A O1 82.5(7) . . ?
C50 Ir2A O2 144.5(17) . . ?
C50 Ir2A N5 108.2(9) . . ?
C50 Ir2A C42 106.7(8) . . ?
C50 Ir2A C100 96.7(6) . . ?
C61 Ir2A O1 153.4(18) . . ?
C61 Ir2A O2 89.6(7) . . ?
C61 Ir2A N5 127.1(14) . . ?
C61 Ir2A C42 67.0(7) . . ?
C61 Ir2A C50 86.4(8) . . ?
C61 Ir2A C100 33.1(5) . . ?
C31 S1 C37 90.3(7) . . ?
C96 S4 C48 90.9(7) . . ?
C77 F14 F27 46.6(14) . . ?
C77 F27 F14 50.8(15) . . ?
C64 O1 Ir2 123.3(10) . . ?
C64 O1 Ir2A 120.5(10) . . ?
C35 O2 Ir2 121.6(8) . . ?
C35 O2 Ir2A 122.1(9) . . ?
N7 N2 C85 121.3(10) . . ?
N5 N4 Ir2 119.3(8) . . ?
N5 N4 Ir2A 119.6(9) . . ?
N5 N4 C42 123.9(9) . . ?
C42 N4 Ir2 116.7(7) . . ?
C42 N4 Ir2A 116.5(9) . . ?
N4 N5 Ir2A 31.3(6) . . ?
N4 N5 C52 118.2(11) . . ?
C52 N5 Ir2A 149.5(10) . . ?
N2 N7 Ir2 120.7(8) . . ?
N2 N7 C1 122.2(8) . . ?
C1 N7 Ir2 117.1(6) . . ?
N7 C1 C34 111.3(9) . . ?
C37 C1 N7 117.4(10) . . ?
C37 C1 C34 131.2(12) . . ?
C6 C2 H2 125.0 . . ?
C96 C2 H2 125.0 . . ?
C96 C2 C6 110.0(13) . . ?
C2 C6 C52 128.8(13) . . ?
C48 C6 C2 114.9(13) . . ?
C48 C6 C52 116.3(11) . . ?
C59 C9 C13 118.9(12) . . ?
C104 C9 C13 120.6(12) . . ?
C104 C9 C59 120.5(13) . . ?
F1 C13 C9 112.0(12) . . ?
F4 C13 F1 104.7(13) . . ?
F4 C13 C9 113.0(14) . . ?
F8 C13 F1 107.6(15) . . ?
F8 C13 F4 107.5(13) . . ?
F8 C13 C9 111.6(14) . . ?
C32 C16 H16 121.1 . . ?
C58 C16 H16 121.1 . . ?
C58 C16 C32 117.8(12) . . ?
F9 C21 C53 93(2) . . ?
F9A C21 F19A 113(3) . . ?
F9A C21 F25A 84(2) . . ?
F9A C21 C53 104(3) . . ?
F19 C21 F9 101(3) . . ?
F19 C21 F25 117(3) . . ?
F19 C21 C53 123(2) . . ?
F19A C21 C53 108(2) . . ?
F25 C21 F9 105(2) . . ?
F25 C21 C53 112.1(17) . . ?
F25A C21 F19A 141(3) . . ?
F25A C21 C53 100(2) . . ?
C35 C23 C49 106.0(10) . . ?
C35 C23 C56 115.0(12) . . ?
C35 C23 C75 100.1(10) . . ?
C56 C23 C49 114.6(12) . . ?
C56 C23 C75 118.2(11) . . ?
C75 C23 C49 100.9(11) . . ?
C61 C24 H24 119.8 . . ?
C80 C24 H24 119.8 . . ?
C80 C24 C61 120.5(11) . . ?
C32 C25 H25 119.6 . . ?
C32 C25 C51 120.8(11) . . ?
C51 C25 H25 119.6 . . ?
S1 C31 H31 122.7 . . ?
C98 C31 S1 114.6(11) . . ?
C98 C31 H31 122.7 . . ?
C16 C32 C85 120.1(11) . . ?
C25 C32 C16 120.2(11) . . ?
C25 C32 C85 119.7(10) . . ?
C79 C33 C63 124.5(16) . . ?
C79 C33 C83 116.3(14) . . ?
C83 C33 C63 119.2(16) . . ?
C50 C34 C1 116.6(11) . . ?
C104 C34 C1 122.8(10) . . ?
C104 C34 C50 120.6(10) . . ?
O2 C35 C23 123.5(12) . . ?
O2 C35 C41 127.1(13) . . ?
C41 C35 C23 109.2(13) . . ?
C1 C37 S1 127.2(10) . . ?
C67 C37 S1 110.8(8) . . ?
C67 C37 C1 122.0(12) . . ?
F32 C39 F33 96.7(18) . . ?
F32 C39 C58 112.6(13) . . ?
F32A C39 F33A 108(3) . . ?
F32A C39 F39A 117(4) . . ?
F32A C39 C58 117(3) . . ?
F33 C39 C58 108.9(19) . . ?
F33A C39 F39A 86(3) . . ?
F33A C39 C58 113(2) . . ?
F39 C39 F32 109(2) . . ?
F39 C39 F33 112(2) . . ?
F39 C39 C58 116(2) . . ?
C58 C39 F39A 113(2) . . ?
C35 C41 C47 104.6(14) . . ?
C64 C41 C35 129.1(15) . . ?
C64 C41 C47 126.3(15) . . ?
N4 C42 Ir2A 32.5(7) . . ?
N4 C42 C48 117.3(12) . . ?
N4 C42 C100 113.4(9) . . ?
C48 C42 Ir2A 149.6(12) . . ?
C48 C42 C100 129.1(12) . . ?
C100 C42 Ir2A 80.9(8) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C75 C43 H43A 109.5 . . ?
C75 C43 H43B 109.5 . . ?
C75 C43 H43C 109.5 . . ?
C41 C47 H47 116.5 . . ?
C75 C47 C41 97.2(13) . . ?
C75 C47 H47 116.5 . . ?
C107 C47 C41 104.9(13) . . ?
C107 C47 H47 116.5 . . ?
C107 C47 C75 102.6(14) . . ?
C6 C48 S4 110.8(9) . . ?
C6 C48 C42 121.1(12) . . ?
C42 C48 S4 127.9(12) . . ?
C23 C49 H49A 111.3 . . ?
C23 C49 H49B 111.3 . . ?
C23 C49 C107 102.1(10) . . ?
H49A C49 H49B 109.2 . . ?
C107 C49 H49A 111.3 . . ?
C107 C49 H49B 111.3 . . ?
C34 C50 Ir2 114.1(8) . . ?
C34 C50 Ir2A 129.9(12) . . ?
C86 C50 Ir2 127.3(9) . . ?
C86 C50 Ir2A 111.5(12) . . ?
C86 C50 C34 118.6(12) . . ?
C25 C51 C68 120.9(12) . . ?
C25 C51 C102 119.7(13) . . ?
C102 C51 C68 119.4(12) . . ?
N5 C52 C6 122.3(12) . . ?
N5 C52 C55 115.5(11) . . ?
C6 C52 C55 122.2(10) . . ?
C79 C53 C21 121.0(16) . . ?
C79 C53 C82 120.0(16) . . ?
C82 C53 C21 118.2(15) . . ?
C82 C55 C52 119.2(11) . . ?
C83 C55 C52 121.1(13) . . ?
C83 C55 C82 119.7(14) . . ?
C23 C56 H56A 109.5 . . ?
C23 C56 H56B 109.5 . . ?
C23 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C16 C58 C39 120.6(15) . . ?
C102 C58 C16 121.2(12) . . ?
C102 C58 C39 118.2(13) . . ?
C9 C59 H59 120.8 . . ?
C86 C59 C9 118.3(11) . . ?
C86 C59 H59 120.8 . . ?
C24 C61 Ir2 128.6(9) . . ?
C24 C61 Ir2A 145.5(13) . . ?
C24 C61 C100 118.2(12) . . ?
C100 C61 Ir2 113.1(9) . . ?
C100 C61 Ir2A 96.3(13) . . ?
F2 C63 F24 108.4(17) . . ?
F2 C63 F34 103.4(17) . . ?
F2 C63 C33 115.3(17) . . ?
F24 C63 F34 102.2(18) . . ?
F24 C63 C33 114.5(16) . . ?
F34 C63 C33 111.7(17) . . ?
O1 C64 C41 128.2(15) . . ?
O1 C64 C81 110.5(13) . . ?
C41 C64 C81 121.3(16) . . ?
C37 C67 C85 117.9(10) . . ?
C37 C67 C98 112.3(12) . . ?
C98 C67 C85 129.8(12) . . ?
F7 C68 F28 114(2) . . ?
F7 C68 F35 107(2) . . ?
F7 C68 C51 112.7(16) . . ?
F7A C68 F28A 110(3) . . ?
F7A C68 F35A 113(3) . . ?
F7A C68 C51 118(3) . . ?
F28 C68 C51 110.4(14) . . ?
F28A C68 C51 110(2) . . ?
F35 C68 F28 100(2) . . ?
F35 C68 C51 112.0(15) . . ?
F35A C68 F28A 93(3) . . ?
F35A C68 C51 111.5(18) . . ?
C80 C72 C77 122.6(14) . . ?
C80 C72 C93 117.2(13) . . ?
C93 C72 C77 120.1(12) . . ?
C23 C75 C47 95.7(11) . . ?
C43 C75 C23 112.1(11) . . ?
C43 C75 C47 113.5(12) . . ?
C43 C75 C97 105.7(10) . . ?
C97 C75 C23 116.2(11) . . ?
C97 C75 C47 113.6(12) . . ?
F12 C77 C72 115.0(15) . . ?
F14 C77 F12 108.1(19) . . ?
F14 C77 C72 115.2(17) . . ?
F14A C77 F12A 84.7(19) . . ?
F27 C77 F12 116(2) . . ?
F27 C77 F14 83(2) . . ?
F27 C77 C72 115(2) . . ?
F27A C77 F12A 143(2) . . ?
F27A C77 F14A 77.0(18) . . ?
C72 C77 F12A 108.5(19) . . ?
C72 C77 F14A 109.8(18) . . ?
C72 C77 F27A 107.9(16) . . ?
C33 C79 H79 118.7 . . ?
C53 C79 C33 122.5(17) . . ?
C53 C79 H79 118.7 . . ?
C24 C80 C72 123.7(13) . . ?
C24 C80 H80 118.2 . . ?
C72 C80 H80 118.2 . . ?
F15 C81 F36 115(2) . . ?
F15 C81 F38 104.4(18) . . ?
F15 C81 C64 114.0(16) . . ?
F36 C81 F38 98.4(15) . . ?
F36 C81 C64 114.1(15) . . ?
F38 C81 C64 109.8(15) . . ?
C53 C82 C55 119.6(14) . . ?
C53 C82 H82 120.2 . . ?
C55 C82 H82 120.2 . . ?
C33 C83 H83 119.1 . . ?
C55 C83 C33 121.7(15) . . ?
C55 C83 H83 119.1 . . ?
N2 C85 C32 115.8(11) . . ?
N2 C85 C67 119.1(10) . . ?
C67 C85 C32 125.0(9) . . ?
C50 C86 H86 118.6 . . ?
C59 C86 C50 122.8(11) . . ?
C59 C86 H86 118.6 . . ?
C72 C93 H93 119.9 . . ?
C100 C93 C72 120.3(11) . . ?
C100 C93 H93 119.9 . . ?
S4 C96 H96 123.3 . . ?
C2 C96 S4 113.4(9) . . ?
C2 C96 H96 123.3 . . ?
C75 C97 H97A 109.5 . . ?
C75 C97 H97B 109.5 . . ?
C75 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C31 C98 C67 111.9(13) . . ?
C31 C98 H98 124.0 . . ?
C67 C98 H98 124.0 . . ?
C42 C100 Ir2A 65.2(9) . . ?
C61 C100 Ir2A 50.6(10) . . ?
C61 C100 C42 115.7(11) . . ?
C93 C100 Ir2A 169.7(12) . . ?
C93 C100 C42 124.2(10) . . ?
C93 C100 C61 120.1(12) . . ?
C51 C102 H102 119.9 . . ?
C58 C102 C51 120.2(11) . . ?
C58 C102 H102 119.9 . . ?
C9 C104 H104 120.4 . . ?
C34 C104 C9 119.2(11) . . ?
C34 C104 H104 120.4 . . ?
C47 C107 C49 103.8(13) . . ?
C47 C107 H10A 111.0 . . ?
C47 C107 H10B 111.0 . . ?
C49 C107 H10A 111.0 . . ?
C49 C107 H10B 111.0 . . ?
H10A C107 H10B 109.0 . . ?

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 O3 C7 C57 -175.9(9) . . . . ?
Ir1 O3 C7 C62 3.2(18) . . . . ?
Ir1 O4 C74 C62 14.3(17) . . . . ?
Ir1 O4 C74 C94 -164.2(9) . . . . ?
Ir1 N1 N8 C14 -177.7(9) . . . . ?
Ir1 N1 C101 C38 176.2(9) . . . . ?
Ir1 N1 C101 C60 -4.4(14) . . . . ?
Ir1 N6 C18 C28 -3.4(13) . . . . ?
Ir1 N6 C18 C76 175.5(8) . . . . ?
Ir1 C12 C28 C8 179.2(10) . . . . ?
Ir1 C12 C28 C18 -2.6(14) . . . . ?
Ir1 C12 C73 C70 179.7(11) . . . . ?
Ir1 C36 C60 C22 177.7(10) . . . . ?
Ir1 C36 C60 C101 0.3(15) . . . . ?
Ir1 C36 C66 C46 -176.6(12) . . . . ?
S2 C65 C90 C99 2.2(16) . . . . ?
S2 C76 C99 C90 4.4(12) . . . . ?
S2 C76 C99 C92 179.4(9) . . . . ?
S3 C38 C101 N1 -177.7(10) . . . . ?
S3 C38 C101 C60 3(2) . . . . ?
F6 C4 C44 C22 -155.5(14) . . . . ?
F6 C4 C44 C46 27(2) . . . . ?
F10 C4 C44 C22 -33(2) . . . . ?
F10 C4 C44 C46 149.2(14) . . . . ?
F11 C17 C84 C8 161.4(17) . . . . ?
F11 C17 C84 C70 -24(2) . . . . ?
F11A F41A C17 F26A -105(3) . . . . ?
F11A F41A C17 C84 112(2) . . . . ?
F11A C17 C84 C8 -161(3) . . . . ?
F11A C17 C84 C70 13(4) . . . . ?
F13 C5 C108 C15 93(2) . . . . ?
F13 C5 C108 C30 -84.2(19) . . . . ?
F16 C5 C108 C15 -27(3) . . . . ?
F16 C5 C108 C30 155.4(16) . . . . ?
F20 C4 C44 C22 86.1(16) . . . . ?
F20 C4 C44 C46 -91.4(16) . . . . ?
F22 C5 C108 C15 -143.8(19) . . . . ?
F22 C5 C108 C30 39(2) . . . . ?
F26 C17 C84 C8 -92(2) . . . . ?
F26 C17 C84 C70 82(2) . . . . ?
F26A C17 C84 C8 -24(3) . . . . ?
F26A C17 C84 C70 151(2) . . . . ?
F41 C17 C84 C8 53(2) . . . . ?
F41 C17 C84 C70 -132.4(17) . . . . ?
F41A F11A C17 F26A 111(3) . . . . ?
F41A F11A C17 C84 -110(3) . . . . ?
F41A C17 C84 C8 120(3) . . . . ?
F41A C17 C84 C70 -66(4) . . . . ?
O3 C7 C57 F18 -126.4(14) . . . . ?
O3 C7 C57 F30 118.4(15) . . . . ?
O3 C7 C57 F42 -9(2) . . . . ?
O3 C7 C62 C54 169.5(12) . . . . ?
O3 C7 C62 C74 0(2) . . . . ?
O4 C74 C94 C3 -144.6(12) . . . . ?
O4 C74 C94 C87 -15.7(19) . . . . ?
O4 C74 C94 C103 110.4(13) . . . . ?
N1 N8 C14 C26 -1.6(19) . . . . ?
N1 N8 C14 C29 -178.9(10) . . . . ?
N3 N6 C18 C28 171.8(10) . . . . ?
N3 N6 C18 C76 -9.3(17) . . . . ?
N3 C92 C99 C76 -5.0(18) . . . . ?
N3 C92 C99 C90 168.6(12) . . . . ?
N6 N3 C92 C78 -171.8(11) . . . . ?
N6 N3 C92 C99 1.8(18) . . . . ?
N6 C18 C28 C8 -177.9(11) . . . . ?
N6 C18 C28 C12 3.9(16) . . . . ?
N6 C18 C76 S2 -172.4(9) . . . . ?
N6 C18 C76 C99 5.6(16) . . . . ?
N8 N1 C101 C38 -4.1(18) . . . . ?
N8 N1 C101 C60 175.2(10) . . . . ?
N8 C14 C26 C38 2(2) . . . . ?
N8 C14 C26 C69 -178.2(15) . . . . ?
N8 C14 C29 C10 37.3(19) . . . . ?
N8 C14 C29 C19 -142.9(14) . . . . ?
C3 C54 C62 C7 157.3(14) . . . . ?
C3 C54 C62 C74 -31.2(13) . . . . ?
C3 C94 C103 C45 -31.6(13) . . . . ?
C4 C44 C46 C66 178.8(15) . . . . ?
C7 C62 C74 O4 -11(2) . . . . ?
C7 C62 C74 C94 168.1(13) . . . . ?
C10 C20 C88 C27 -1(3) . . . . ?
C10 C20 C89 F5 140(3) . . . . ?
C10 C20 C89 F5A -170(3) . . . . ?
C10 C20 C89 F23 -2(3) . . . . ?
C10 C20 C89 F23A 59(3) . . . . ?
C10 C20 C89 F37 -113(2) . . . . ?
C10 C20 C89 F37A -63(4) . . . . ?
C11 C3 C54 C45 64.2(14) . . . . ?
C11 C3 C54 C62 171.5(12) . . . . ?
C11 C3 C94 C74 -170.5(12) . . . . ?
C11 C3 C94 C87 65.5(16) . . . . ?
C11 C3 C94 C103 -65.3(15) . . . . ?
C14 C26 C38 S3 178.4(10) . . . . ?
C14 C26 C38 C101 -3.6(19) . . . . ?
C14 C26 C69 C71 -178.7(16) . . . . ?
C15 C40 C91 C78 -2(3) . . . . ?
C15 C40 C95 F29 41(3) . . . . ?
C15 C40 C95 F31 -101(2) . . . . ?
C15 C40 C95 F31A -15(4) . . . . ?
C15 C40 C95 F40 141(2) . . . . ?
C15 C40 C95 F40A -160(5) . . . . ?
C18 C76 C99 C90 -173.9(10) . . . . ?
C18 C76 C99 C92 1.1(16) . . . . ?
C19 C27 C88 C20 1(3) . . . . ?
C19 C27 C106 F3 46(3) . . . . ?
C19 C27 C106 F3A 115(2) . . . . ?
C19 C27 C106 F17 180(2) . . . . ?
C19 C27 C106 F17A -121(3) . . . . ?
C19 C27 C106 F21 -77(2) . . . . ?
C19 C27 C106 F21A 9(3) . . . . ?
C20 C10 C29 C14 177.0(15) . . . . ?
C20 C10 C29 C19 -3(2) . . . . ?
C22 C44 C46 C66 1(2) . . . . ?
C22 C60 C101 N1 -174.6(12) . . . . ?
C22 C60 C101 C38 5(2) . . . . ?
C26 C14 C29 C10 -140.1(15) . . . . ?
C26 C14 C29 C19 40(2) . . . . ?
C26 C38 C101 N1 4.6(18) . . . . ?
C26 C38 C101 C60 -174.6(12) . . . . ?
C26 C69 C71 S3 -0.2(19) . . . . ?
C27 C19 C29 C10 3(2) . . . . ?
C27 C19 C29 C14 -176.7(16) . . . . ?
C28 C8 C84 C17 179.4(14) . . . . ?
C28 C8 C84 C70 5(2) . . . . ?
C28 C12 C73 C70 3(2) . . . . ?
C28 C18 C76 S2 6.3(19) . . . . ?
C28 C18 C76 C99 -175.7(12) . . . . ?
C29 C10 C20 C88 2(3) . . . . ?
C29 C10 C20 C89 -178.1(17) . . . . ?
C29 C14 C26 C38 179.2(12) . . . . ?
C29 C14 C26 C69 -1(2) . . . . ?
C29 C19 C27 C88 -2(3) . . . . ?
C29 C19 C27 C106 177.2(16) . . . . ?
C30 C78 C91 C40 -2(2) . . . . ?
C30 C78 C92 N3 146.5(13) . . . . ?
C30 C78 C92 C99 -27(2) . . . . ?
C36 C60 C101 N1 2.7(17) . . . . ?
C36 C60 C101 C38 -178.1(13) . . . . ?
C38 S3 C71 C69 -0.5(14) . . . . ?
C38 C26 C69 C71 1.0(19) . . . . ?
C40 C15 C108 C5 177.6(18) . . . . ?
C40 C15 C108 C30 -5(3) . . . . ?
C44 C22 C60 C36 0(2) . . . . ?
C44 C22 C60 C101 176.9(12) . . . . ?
C44 C46 C66 C36 -1(2) . . . . ?
C45 C54 C62 C7 -96.3(17) . . . . ?
C45 C54 C62 C74 75.1(14) . . . . ?
C54 C3 C94 C74 -52.9(10) . . . . ?
C54 C3 C94 C87 -176.9(11) . . . . ?
C54 C3 C94 C103 52.3(11) . . . . ?
C54 C45 C103 C94 -2.6(13) . . . . ?
C54 C62 C74 O4 178.1(12) . . . . ?
C54 C62 C74 C94 -3.3(14) . . . . ?
C57 C7 C62 C54 -11(2) . . . . ?
C57 C7 C62 C74 178.9(13) . . . . ?
C60 C22 C44 C4 -178.2(13) . . . . ?
C60 C22 C44 C46 -1(2) . . . . ?
C60 C36 C66 C46 0(2) . . . . ?
C62 C7 C57 F18 54.5(18) . . . . ?
C62 C7 C57 F30 -61(2) . . . . ?
C62 C7 C57 F42 171.8(16) . . . . ?
C62 C74 C94 C3 36.7(13) . . . . ?
C62 C74 C94 C87 165.5(14) . . . . ?
C62 C74 C94 C103 -68.3(14) . . . . ?
C65 S2 C76 C18 175.2(11) . . . . ?
C65 S2 C76 C99 -2.9(9) . . . . ?
C65 C90 C99 C76 -4.3(15) . . . . ?
C65 C90 C99 C92 -178.3(13) . . . . ?
C66 C36 C60 C22 0(2) . . . . ?
C66 C36 C60 C101 -177.0(13) . . . . ?
C69 C26 C38 S3 -1.3(15) . . . . ?
C69 C26 C38 C101 176.7(12) . . . . ?
C71 S3 C38 C26 1.0(12) . . . . ?
C71 S3 C38 C101 -176.8(13) . . . . ?
C73 C12 C28 C8 -3.7(18) . . . . ?
C73 C12 C28 C18 174.5(11) . . . . ?
C73 C70 C84 C8 -6(2) . . . . ?
C73 C70 C84 C17 179.9(15) . . . . ?
C74 C94 C103 C45 69.2(13) . . . . ?
C76 S2 C65 C90 0.3(11) . . . . ?
C76 C18 C28 C8 3(2) . . . . ?
C76 C18 C28 C12 -174.9(11) . . . . ?
C78 C30 C108 C5 178.8(15) . . . . ?
C78 C30 C108 C15 2(2) . . . . ?
C78 C92 C99 C76 168.1(12) . . . . ?
C78 C92 C99 C90 -18(2) . . . . ?
C84 C8 C28 C12 0(2) . . . . ?
C84 C8 C28 C18 -178.4(13) . . . . ?
C84 C70 C73 C12 1(2) . . . . ?
C87 C94 C103 C45 -165.6(13) . . . . ?
C88 C20 C89 F5 -40(3) . . . . ?
C88 C20 C89 F5A 10(4) . . . . ?
C88 C20 C89 F23 178(3) . . . . ?
C88 C20 C89 F23A -121(3) . . . . ?
C88 C20 C89 F37 67(2) . . . . ?
C88 C20 C89 F37A 117(3) . . . . ?
C88 C27 C106 F3 -134(3) . . . . ?
C88 C27 C106 F3A -66(3) . . . . ?
C88 C27 C106 F17 -1(3) . . . . ?
C88 C27 C106 F17A 58(4) . . . . ?
C88 C27 C106 F21 102(2) . . . . ?
C88 C27 C106 F21A -172(2) . . . . ?
C89 C20 C88 C27 179.0(19) . . . . ?
C91 C40 C95 F29 -150(2) . . . . ?
C91 C40 C95 F31 68(3) . . . . ?
C91 C40 C95 F31A 153(3) . . . . ?
C91 C40 C95 F40 -51(2) . . . . ?
C91 C40 C95 F40A 9(6) . . . . ?
C91 C78 C92 N3 -35(2) . . . . ?
C91 C78 C92 C99 151.3(14) . . . . ?
C92 N3 N6 Ir1 -179.3(9) . . . . ?
C92 N3 N6 C18 5.6(17) . . . . ?
C92 C78 C91 C40 180.0(15) . . . . ?
C94 C3 C54 C45 -54.8(11) . . . . ?
C94 C3 C54 C62 52.5(11) . . . . ?
C95 C40 C91 C78 -170.4(17) . . . . ?
C101 N1 N8 C14 2.7(17) . . . . ?
C103 C45 C54 C3 35.5(12) . . . . ?
C103 C45 C54 C62 -68.4(14) . . . . ?
C105 C3 C54 C45 -174.7(13) . . . . ?
C105 C3 C54 C62 -67.4(14) . . . . ?
C105 C3 C94 C74 61.3(15) . . . . ?
C105 C3 C94 C87 -62.7(17) . . . . ?
C105 C3 C94 C103 166.5(12) . . . . ?
C106 C27 C88 C20 -178.2(18) . . . . ?
C108 C15 C40 C91 5(3) . . . . ?
C108 C15 C40 C95 174.0(17) . . . . ?
C108 C30 C78 C91 2(2) . . . . ?
C108 C30 C78 C92 -179.8(14) . . . . ?
Ir2 O1 C64 C41 -8.1(18) . . . . ?
Ir2 O1 C64 C81 173.1(9) . . . . ?
Ir2 O2 C35 C23 -179.6(8) . . . . ?
Ir2 O2 C35 C41 -4.6(16) . . . . ?
Ir2 N4 N5 C52 -178.7(8) . . . . ?
Ir2 N4 C42 C48 -176.4(8) . . . . ?
Ir2 N4 C42 C100 -1.1(13) . . . . ?
Ir2 N7 C1 C34 5.5(14) . . . . ?
Ir2 N7 C1 C37 -175.5(10) . . . . ?
Ir2 C50 C86 C59 -178.2(11) . . . . ?
Ir2 C61 C100 C42 4.5(13) . . . . ?
Ir2 C61 C100 C93 -173.4(10) . . . . ?
Ir2A O1 C64 C41 -26(2) . . . . ?
Ir2A O1 C64 C81 155.5(13) . . . . ?
Ir2A O2 C35 C23 -161.2(13) . . . . ?
Ir2A O2 C35 C41 13.9(19) . . . . ?
Ir2A N4 N5 C52 -179.1(10) . . . . ?
Ir2A N4 C42 C48 -176.0(10) . . . . ?
Ir2A N4 C42 C100 -0.7(15) . . . . ?
Ir2A N5 C52 C6 -8(3) . . . . ?
Ir2A N5 C52 C55 172.9(13) . . . . ?
Ir2A C42 C48 S4 166.8(11) . . . . ?
Ir2A C42 C48 C6 -7(3) . . . . ?
Ir2A C42 C100 C61 -2.6(10) . . . . ?
Ir2A C42 C100 C93 175.1(13) . . . . ?
Ir2A C50 C86 C59 -178.6(12) . . . . ?
Ir2A C61 C100 C42 3.1(12) . . . . ?
Ir2A C61 C100 C93 -174.7(12) . . . . ?
S1 C31 C98 C67 2(2) . . . . ?
S1 C37 C67 C85 -179.6(11) . . . . ?
S1 C37 C67 C98 2.5(17) . . . . ?
F9 C21 C53 C79 83(3) . . . . ?
F9 C21 C53 C82 -107(3) . . . . ?
F9A C21 C53 C79 107(3) . . . . ?
F9A C21 C53 C82 -83(3) . . . . ?
F14 F27 C77 F12 107(2) . . . . ?
F14 F27 C77 C72 -114(2) . . . . ?
F19 C21 C53 C79 -171(4) . . . . ?
F19 C21 C53 C82 -1(5) . . . . ?
F19A C21 C53 C79 -133(3) . . . . ?
F19A C21 C53 C82 38(3) . . . . ?
F25 C21 C53 C79 -24(4) . . . . ?
F25 C21 C53 C82 146(3) . . . . ?
F25A C21 C53 C79 21(3) . . . . ?
F25A C21 C53 C82 -169(3) . . . . ?
F27 F14 C77 F12 -115(2) . . . . ?
F27 F14 C77 C72 114(3) . . . . ?
F32 C39 C58 C16 -27(3) . . . . ?
F32 C39 C58 C102 155(2) . . . . ?
F32A C39 C58 C16 35(5) . . . . ?
F32A C39 C58 C102 -142(4) . . . . ?
F33 C39 C58 C16 79(2) . . . . ?
F33 C39 C58 C102 -99(2) . . . . ?
F33A C39 C58 C16 161(3) . . . . ?
F33A C39 C58 C102 -17(4) . . . . ?
F39 C39 C58 C16 -153(3) . . . . ?
F39 C39 C58 C102 29(3) . . . . ?
F39A C39 C58 C16 -104(3) . . . . ?
F39A C39 C58 C102 79(3) . . . . ?
O1 Ir2A N4 N5 0.3(12) . . . . ?
O1 Ir2A N4 C42 -176.0(8) . . . . ?
O1 C64 C81 F15 77(2) . . . . ?
O1 C64 C81 F36 -148.6(15) . . . . ?
O1 C64 C81 F38 -39.3(17) . . . . ?
O2 Ir2A N4 N5 -89.8(10) . . . . ?
O2 Ir2A N4 C42 93.9(10) . . . . ?
O2 C35 C41 C47 -175.9(12) . . . . ?
O2 C35 C41 C64 1(2) . . . . ?
N2 N7 C1 C34 -176.4(11) . . . . ?
N2 N7 C1 C37 2.5(18) . . . . ?
N4 N5 C52 C6 -6.7(18) . . . . ?
N4 N5 C52 C55 173.8(10) . . . . ?
N4 C42 C48 S4 171.0(10) . . . . ?
N4 C42 C48 C6 -2.9(18) . . . . ?
N4 C42 C100 Ir2A 0.4(8) . . . . ?
N4 C42 C100 C61 -2.2(15) . . . . ?
N4 C42 C100 C93 175.5(12) . . . . ?
N5 Ir2A N4 C42 -176.3(16) . . . . ?
N5 N4 C42 Ir2A -176.1(17) . . . . ?
N5 N4 C42 C48 7.9(17) . . . . ?
N5 N4 C42 C100 -176.8(10) . . . . ?
N5 C52 C55 C82 34(2) . . . . ?
N5 C52 C55 C83 -142.8(14) . . . . ?
N7 N2 C85 C32 176.5(12) . . . . ?
N7 N2 C85 C67 0(2) . . . . ?
N7 C1 C34 C50 -2.6(17) . . . . ?
N7 C1 C34 C104 177.5(13) . . . . ?
N7 C1 C37 S1 178.9(10) . . . . ?
N7 C1 C37 C67 -3(2) . . . . ?
C1 C34 C50 Ir2 -1.5(16) . . . . ?
C1 C34 C50 Ir2A -2(2) . . . . ?
C1 C34 C50 C86 -180.0(13) . . . . ?
C1 C34 C104 C9 -179.2(13) . . . . ?
C1 C37 C67 C85 2(2) . . . . ?
C1 C37 C67 C98 -175.7(14) . . . . ?
C2 C6 C48 S4 1.1(15) . . . . ?
C2 C6 C48 C42 176.0(12) . . . . ?
C2 C6 C52 N5 -171.1(13) . . . . ?
C2 C6 C52 C55 8(2) . . . . ?
C6 C2 C96 S4 2.0(15) . . . . ?
C6 C52 C55 C82 -145.1(16) . . . . ?
C6 C52 C55 C83 38(2) . . . . ?
C9 C59 C86 C50 -1(2) . . . . ?
C13 C9 C59 C86 -178.4(15) . . . . ?
C13 C9 C104 C34 178.5(14) . . . . ?
C16 C32 C85 N2 143.1(15) . . . . ?
C16 C32 C85 C67 -40(2) . . . . ?
C16 C58 C102 C51 1(3) . . . . ?
C21 C53 C79 C33 175(2) . . . . ?
C21 C53 C82 C55 -173.9(18) . . . . ?
C23 C35 C41 C47 -0.3(13) . . . . ?
C23 C35 C41 C64 176.2(13) . . . . ?
C23 C49 C107 C47 1.3(14) . . . . ?
C24 C61 C100 Ir2A 178.0(14) . . . . ?
C24 C61 C100 C42 -178.9(11) . . . . ?
C24 C61 C100 C93 3.2(18) . . . . ?
C25 C32 C85 N2 -35(2) . . . . ?
C25 C32 C85 C67 142.0(16) . . . . ?
C25 C51 C68 F7 89(3) . . . . ?
C25 C51 C68 F7A 150(4) . . . . ?
C25 C51 C68 F28 -143(2) . . . . ?
C25 C51 C68 F28A -84(3) . . . . ?
C25 C51 C68 F35 -32(3) . . . . ?
C25 C51 C68 F35A 18(3) . . . . ?
C25 C51 C102 C58 -2(3) . . . . ?
C31 S1 C37 C1 176.9(14) . . . . ?
C31 S1 C37 C67 -1.1(12) . . . . ?
C32 C16 C58 C39 -176.8(16) . . . . ?
C32 C16 C58 C102 1(3) . . . . ?
C32 C25 C51 C68 -177.5(15) . . . . ?
C32 C25 C51 C102 1(3) . . . . ?
C34 C1 C37 S1 -2(2) . . . . ?
C34 C1 C37 C67 175.4(14) . . . . ?
C34 C50 C86 C59 0(2) . . . . ?
C35 C23 C49 C107 68.2(13) . . . . ?
C35 C23 C75 C43 64.6(14) . . . . ?
C35 C23 C75 C47 -53.7(12) . . . . ?
C35 C23 C75 C97 -173.6(12) . . . . ?
C35 C41 C47 C75 -33.2(14) . . . . ?
C35 C41 C47 C107 72.0(15) . . . . ?
C35 C41 C64 O1 7(2) . . . . ?
C35 C41 C64 C81 -174.3(13) . . . . ?
C37 S1 C31 C98 -0.6(16) . . . . ?
C37 C1 C34 C50 178.7(14) . . . . ?
C37 C1 C34 C104 -1(2) . . . . ?
C37 C67 C85 N2 0(2) . . . . ?
C37 C67 C85 C32 -176.9(14) . . . . ?
C37 C67 C98 C31 -3(2) . . . . ?
C39 C58 C102 C51 178.7(19) . . . . ?
C41 C47 C75 C23 51.8(13) . . . . ?
C41 C47 C75 C43 -65.4(14) . . . . ?
C41 C47 C75 C97 173.7(11) . . . . ?
C41 C47 C107 C49 -68.1(15) . . . . ?
C41 C64 C81 F15 -102(2) . . . . ?
C41 C64 C81 F36 32(2) . . . . ?
C41 C64 C81 F38 141.7(14) . . . . ?
C42 Ir2A N4 N5 176.3(16) . . . . ?
C42 N4 N5 Ir2A 176.0(17) . . . . ?
C42 N4 N5 C52 -3.1(17) . . . . ?
C47 C41 C64 O1 -177.2(13) . . . . ?
C47 C41 C64 C81 2(2) . . . . ?
C48 S4 C96 C2 -1.2(11) . . . . ?
C48 C6 C52 N5 11.0(19) . . . . ?
C48 C6 C52 C55 -169.5(12) . . . . ?
C48 C42 C100 Ir2A 175.0(14) . . . . ?
C48 C42 C100 C61 172.4(12) . . . . ?
C48 C42 C100 C93 -10(2) . . . . ?
C49 C23 C35 O2 106.0(13) . . . . ?
C49 C23 C35 C41 -69.8(13) . . . . ?
C49 C23 C75 C43 173.2(11) . . . . ?
C49 C23 C75 C47 55.0(12) . . . . ?
C49 C23 C75 C97 -64.9(15) . . . . ?
C50 Ir2A N4 N5 89.3(11) . . . . ?
C50 Ir2A N4 C42 -87.0(11) . . . . ?
C50 C34 C104 C9 1(2) . . . . ?
C51 C25 C32 C16 0(2) . . . . ?
C51 C25 C32 C85 178.1(15) . . . . ?
C52 C6 C48 S4 179.2(10) . . . . ?
C52 C6 C48 C42 -5.8(19) . . . . ?
C52 C55 C82 C53 -177.0(18) . . . . ?
C52 C55 C83 C33 179.2(14) . . . . ?
C56 C23 C35 O2 -21.7(16) . . . . ?
C56 C23 C35 C41 162.5(11) . . . . ?
C56 C23 C49 C107 -163.8(10) . . . . ?
C56 C23 C75 C43 -61.0(16) . . . . ?
C56 C23 C75 C47 -179.3(12) . . . . ?
C56 C23 C75 C97 60.8(17) . . . . ?
C58 C16 C32 C25 -1(2) . . . . ?
C58 C16 C32 C85 -179.1(15) . . . . ?
C59 C9 C13 F1 -146.7(15) . . . . ?
C59 C9 C13 F4 -29(2) . . . . ?
C59 C9 C13 F8 92.5(18) . . . . ?
C59 C9 C104 C34 -2(2) . . . . ?
C61 Ir2A N4 N5 178.6(9) . . . . ?
C61 Ir2A N4 C42 2.3(11) . . . . ?
C61 C24 C80 C72 -1(2) . . . . ?
C63 C33 C79 C53 175(2) . . . . ?
C63 C33 C83 C55 -178.8(17) . . . . ?
C64 C41 C47 C75 150.1(13) . . . . ?
C64 C41 C47 C107 -104.7(18) . . . . ?
C68 C51 C102 C58 176.6(18) . . . . ?
C72 C93 C100 Ir2A -27(7) . . . . ?
C72 C93 C100 C42 178.3(12) . . . . ?
C72 C93 C100 C61 -4(2) . . . . ?
C75 C23 C35 O2 -149.5(11) . . . . ?
C75 C23 C35 C41 34.7(13) . . . . ?
C75 C23 C49 C107 -35.7(12) . . . . ?
C75 C47 C107 C49 33.1(14) . . . . ?
C77 C72 C80 C24 -176.1(16) . . . . ?
C77 C72 C93 C100 178.8(15) . . . . ?
C79 C33 C63 F2 19(3) . . . . ?
C79 C33 C63 F24 146(2) . . . . ?
C79 C33 C63 F34 -98(2) . . . . ?
C79 C33 C83 C55 -1(3) . . . . ?
C79 C53 C82 C55 -4(3) . . . . ?
C80 C24 C61 Ir2 175.3(11) . . . . ?
C80 C24 C61 Ir2A 175.8(13) . . . . ?
C80 C24 C61 C100 -1(2) . . . . ?
C80 C72 C77 F12 25(2) . . . . ?
C80 C72 C77 F12A 122(2) . . . . ?
C80 C72 C77 F14 151(2) . . . . ?
C80 C72 C77 F14A -147.3(18) . . . . ?
C80 C72 C77 F27 -115(2) . . . . ?
C80 C72 C77 F27A -65(2) . . . . ?
C80 C72 C93 C100 2(2) . . . . ?
C82 C53 C79 C33 5(4) . . . . ?
C82 C55 C83 C33 2(2) . . . . ?
C83 C33 C63 F2 -163.0(18) . . . . ?
C83 C33 C63 F24 -36(3) . . . . ?
C83 C33 C63 F34 79(2) . . . . ?
C83 C33 C79 C53 -3(3) . . . . ?
C83 C55 C82 C53 0(3) . . . . ?
C85 N2 N7 Ir2 177.3(11) . . . . ?
C85 N2 N7 C1 -0.7(19) . . . . ?
C85 C67 C98 C31 179.4(16) . . . . ?
C93 C72 C77 F12 -151.6(16) . . . . ?
C93 C72 C77 F12A -54(3) . . . . ?
C93 C72 C77 F14 -25(3) . . . . ?
C93 C72 C77 F14A 37(2) . . . . ?
C93 C72 C77 F27 69(3) . . . . ?
C93 C72 C77 F27A 118.8(18) . . . . ?
C93 C72 C80 C24 0(2) . . . . ?
C96 S4 C48 C6 0.1(10) . . . . ?
C96 S4 C48 C42 -174.4(13) . . . . ?
C96 C2 C6 C48 -2.0(17) . . . . ?
C96 C2 C6 C52 -179.8(13) . . . . ?
C98 C67 C85 N2 177.2(15) . . . . ?
C98 C67 C85 C32 1(3) . . . . ?
C100 Ir2A N4 N5 176.7(10) . . . . ?
C100 Ir2A N4 C42 0.4(8) . . . . ?
C100 C42 C48 S4 -3(2) . . . . ?
C100 C42 C48 C6 -177.4(12) . . . . ?
C102 C51 C68 F7 -90(3) . . . . ?
C102 C51 C68 F7A -29(4) . . . . ?
C102 C51 C68 F28 38(3) . . . . ?
C102 C51 C68 F28A 97(3) . . . . ?
C102 C51 C68 F35 150(2) . . . . ?
C102 C51 C68 F35A -161(3) . . . . ?
C104 C9 C13 F1 33(2) . . . . ?
C104 C9 C13 F4 151.0(15) . . . . ?
C104 C9 C13 F8 -87.7(18) . . . . ?
C104 C9 C59 C86 2(2) . . . . ?
C104 C34 C50 Ir2 178.5(11) . . . . ?
C104 C34 C50 Ir2A 178.4(11) . . . . ?
C104 C34 C50 C86 0(2) . . . . ?
C107 C47 C75 C23 -55.3(13) . . . . ?
C107 C47 C75 C43 -172.5(11) . . . . ?
C107 C47 C75 C97 66.6(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.876(9)
2 0.124(9)

