# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_cu_20250211_zh_sx15_10_0m
_database_code_depnum_ccdc_archive 'CCDC 2373877'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Shenzhen University
China
;
_audit_update_record             
;
2025-02-17 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;
_audit_creation_date             2025-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H42 F3 Ir N6 O2, 3(C H2 Cl2)'
_chemical_formula_sum            'C61 H48 Cl6 F3 Ir N6 O2'
_chemical_formula_weight         1358.95
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.2107(5)
_cell_length_b                   17.8095(4)
_cell_length_c                   18.4348(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.706(2)
_cell_angle_gamma                90
_cell_volume                     5644.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      68.818
_cell_measurement_theta_min      3.433
_shelx_estimated_absorpt_T_max   0.459
_shelx_estimated_absorpt_T_min   0.392
_exptl_absorpt_coefficient_mu    7.689
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.1978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0823 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.6179.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35867
_diffrn_reflns_point_group_measured_fraction_full 0.815
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.065
_diffrn_reflns_theta_min         2.399
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.576
_reflns_Friedel_fraction_full    0.622
_reflns_Friedel_fraction_max     0.610
_reflns_number_gt                15400
_reflns_number_total             16919
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 5016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1488
_refine_ls_number_reflns         16919
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.058
_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)+(0.0335P)²+1.7876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl11-C122
 1.78 with sigma of 0.02
 Cl12-C122
 1.77 with sigma of 0.02
 Cl11-C122 = Cl12-C122
 1.771 with sigma of 0.01
 Cl11-Cl12
 2.916 with sigma of 0.03
 Cl13-C1A
 1.78 with sigma of 0.02
 Cl14-C1A
 1.77 with sigma of 0.02
 Cl13-C1A = Cl14-C1A
 1.771 with sigma of 0.01
 Cl13-Cl14
 2.916 with sigma of 0.03
 Cl8-C120 = Cl7-C120
 1.77 with sigma of 0.02
 Cl11-Cl12
 2.92 with sigma of 0.04
 Cl13-Cl14
 2.92 with sigma of 0.04
 Cl6-C119 \\sim Cl6A-C1B \\sim Cl5A-C1B \\sim Cl5-C119
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl5 \\sim Cl6 \\sim C119 \\sim Cl7 \\sim Cl8 \\sim C120: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1B \\sim Cl5 \\sim Cl5A \\sim Cl6 \\sim Cl6A \\sim C119: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl11 \\sim Cl12 \\sim C122: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C1A \\sim Cl13 \\sim Cl14: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C1A \\sim Cl11 \\sim Cl12 \\sim Cl13 \\sim Cl14 \\sim C122: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Cl11, Cl12, C122
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, Cl13, Cl14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1B)=Sof(H1Ba)=Sof(H1Bb)=Sof(Cl5A)=Sof(Cl6A)=Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=
 Sof(Cl13)=Sof(Cl14)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C119)=Sof(H11q)=Sof(H11r)=Sof(Cl11)=Sof(Cl12)=Sof(C122)=
 Sof(H12a)=Sof(H12b)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C110(H110), C49(H49)
6.b Secondary CH2 refined with riding coordinates:
 C111(H11a,H11b), C112(H11c,H11d), C52(H52a,H52b), C53(H53a,H53b), C1B(H1Ba,
 H1Bb), C119(H11q,H11r), C1A(H1Aa,H1Ab), C122(H12a,H12b), C118(H11s,H11t),
 C117(H11u,H11v), C120(H12c,H12d), C121(H12e,H12f)
6.c Aromatic/amide H refined with riding coordinates:
 C61(H61), C66(H66), C67(H67), C68(H68), C69(H69), C72(H72), C73(H73),
 C74(H74), C75(H75), C78(H78), C79(H79), C84(H84), C89(H89), C90(H90), C91(H91),
  C92(H92), C96(H96), C97(H97), C98(H98), C99(H99), C101(H101), C102(H102),
 C5(H5), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C22(H22), C23(H23), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
  C37(H37), C38(H38), C43(H43), C44(H44), C45(H45), C46(H46)
6.d Idealised Me refined as rotating group:
 C81(H81a,H81b,H81c), C104(H10a,H10b,H10c), C113(H11e,H11f,H11g), C114(H11h,
 H11i,H11j), C115(H11k,H11l,H11m), C11(H11n,H11o,H11p), C40(H40a,H40b,H40c),
 C54(H54a,H54b,H54c), C55(H55a,H55b,H55c), C56(H56a,H56b,H56c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ir2 Ir 0.34847(2) 0.44846(2) 0.44923(2) 0.04128(10) Uani 1 1 d . . . . .
O3 O 0.3218(4) 0.3964(4) 0.3453(3) 0.0481(16) Uani 1 1 d . . . . .
F4 F 0.3317(5) 0.3357(5) 0.2206(3) 0.083(2) Uani 1 1 d . . . . .
O4 O 0.2601(4) 0.3815(4) 0.4953(4) 0.0491(16) Uani 1 1 d . . . . .
F5 F 0.2107(6) 0.3130(7) 0.2284(4) 0.108(3) Uani 1 1 d . . . . .
F6 F 0.2940(8) 0.2303(5) 0.2617(4) 0.116(3) Uani 1 1 d . . . . .
N7 N 0.2741(4) 0.5253(4) 0.4080(4) 0.0426(17) Uani 1 1 d . . . . .
N8 N 0.1979(5) 0.5226(5) 0.4227(4) 0.0477(18) Uani 1 1 d . . . . .
N9 N 0.6160(5) 0.5693(5) 0.3566(5) 0.053(2) Uani 1 1 d . . . . .
N10 N 0.4140(5) 0.3595(5) 0.4853(4) 0.0458(18) Uani 1 1 d . . . . .
N11 N 0.4310(5) 0.3041(5) 0.4392(4) 0.055(2) Uani 1 1 d . . . . .
N12 N 0.3481(5) 0.6093(5) 0.6989(4) 0.055(2) Uani 1 1 d . . . . .
C59 C 0.4253(6) 0.5153(6) 0.4019(4) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.3860(5) 0.5688(6) 0.3518(5) 0.044(2) Uani 1 1 d . . . . .
C61 C 0.4226(6) 0.6166(6) 0.3040(5) 0.045(2) Uani 1 1 d . . . . .
H61 H 0.393330 0.649061 0.273231 0.054 Uiso 1 1 calc R U . . .
C62 C 0.5031(6) 0.6152(6) 0.3029(5) 0.049(2) Uani 1 1 d . . . . .
C63 C 0.5369(6) 0.5669(6) 0.3532(5) 0.048(2) Uani 1 1 d . . . . .
C64 C 0.5057(6) 0.5193(6) 0.4059(5) 0.049(2) Uani 1 1 d . . . . .
C65 C 0.5750(6) 0.4926(6) 0.4462(6) 0.048(2) Uani 1 1 d . . . . .
C66 C 0.5860(6) 0.4474(8) 0.5084(5) 0.058(2) Uani 1 1 d . . . . .
H66 H 0.543447 0.424713 0.529945 0.069 Uiso 1 1 calc R U . . .
C67 C 0.6625(7) 0.4370(8) 0.5375(8) 0.073(4) Uani 1 1 d . . . . .
H67 H 0.670717 0.410052 0.581045 0.088 Uiso 1 1 calc R U . . .
C68 C 0.7246(7) 0.4652(7) 0.5036(8) 0.072(4) Uani 1 1 d . . . . .
H68 H 0.774934 0.455172 0.523258 0.086 Uiso 1 1 calc R U . . .
C69 C 0.7166(7) 0.5064(7) 0.4439(7) 0.066(3) Uani 1 1 d . . . . .
H69 H 0.760813 0.524320 0.421298 0.079 Uiso 1 1 calc R U . . .
C70 C 0.6420(6) 0.5231(6) 0.4146(6) 0.051(2) Uani 1 1 d . . . . .
C71 C 0.5704(6) 0.6507(7) 0.2703(6) 0.055(3) Uani 1 1 d . . . . .
C72 C 0.5765(7) 0.7041(7) 0.2160(6) 0.061(3) Uani 1 1 d . . . . .
H72 H 0.531621 0.723533 0.191724 0.074 Uiso 1 1 calc R U . . .
C73 C 0.6505(8) 0.7286(8) 0.1979(7) 0.074(4) Uani 1 1 d . . . . .
H73 H 0.655406 0.764986 0.161460 0.089 Uiso 1 1 calc R U . . .
C74 C 0.7170(8) 0.6992(9) 0.2336(8) 0.081(4) Uani 1 1 d . . . . .
H74 H 0.766248 0.715898 0.220534 0.098 Uiso 1 1 calc R U . . .
C75 C 0.7121(7) 0.6459(7) 0.2881(7) 0.063(3) Uani 1 1 d . . . . .
H75 H 0.757029 0.627408 0.312866 0.076 Uiso 1 1 calc R U . . .
C76 C 0.6387(7) 0.6207(7) 0.3048(6) 0.057(3) Uani 1 1 d . . . . .
C77 C 0.3019(6) 0.5717(6) 0.3573(5) 0.044(2) Uani 1 1 d . . . . .
C78 C 0.2485(6) 0.6187(6) 0.3183(5) 0.049(2) Uani 1 1 d . . . . .
H78 H 0.266155 0.651750 0.282881 0.059 Uiso 1 1 calc R U . . .
C79 C 0.1723(6) 0.6159(6) 0.3319(5) 0.053(2) Uani 1 1 d . . . . .
H79 H 0.136016 0.646046 0.305574 0.064 Uiso 1 1 calc R U . . .
C80 C 0.1477(6) 0.5661(6) 0.3875(5) 0.047(2) Uani 1 1 d . . . . .
C81 C 0.0643(6) 0.5593(8) 0.4044(6) 0.061(3) Uani 1 1 d . . . . .
H81A H 0.043624 0.608667 0.414484 0.091 Uiso 1 1 calc R U . . .
H81B H 0.059632 0.527330 0.446584 0.091 Uiso 1 1 calc R U . . .
H81C H 0.035350 0.537467 0.363207 0.091 Uiso 1 1 calc R U . . .
C82 C 0.3718(6) 0.4818(6) 0.5519(5) 0.047(2) Uani 1 1 d . . . . .
C83 C 0.3985(6) 0.4202(6) 0.5981(5) 0.049(2) Uani 1 1 d . . . . .
C84 C 0.4026(7) 0.4197(7) 0.6740(5) 0.058(3) Uani 1 1 d . . . . .
H84 H 0.416709 0.376031 0.700093 0.070 Uiso 1 1 calc R U . . .
C85 C 0.3850(7) 0.4859(7) 0.7096(5) 0.058(3) Uani 1 1 d . . . . .
C86 C 0.3655(6) 0.5433(6) 0.6646(5) 0.050(2) Uani 1 1 d . . . . .
C87 C 0.3580(5) 0.5494(6) 0.5879(5) 0.044(2) Uani 1 1 d . . . . .
C88 C 0.3348(6) 0.6279(6) 0.5761(5) 0.047(2) Uani 1 1 d . . . . .
C89 C 0.3223(6) 0.6708(7) 0.5158(5) 0.054(2) Uani 1 1 d . . . . .
H89 H 0.326409 0.649224 0.469564 0.065 Uiso 1 1 calc R U . . .
C90 C 0.3032(8) 0.7474(7) 0.5220(7) 0.068(3) Uani 1 1 d . . . . .
H90 H 0.295891 0.777138 0.480179 0.082 Uiso 1 1 calc R U . . .
C91 C 0.2951(8) 0.7785(7) 0.5898(7) 0.072(3) Uani 1 1 d . . . . .
H91 H 0.280453 0.829142 0.593375 0.087 Uiso 1 1 calc R U . . .
C92 C 0.3083(7) 0.7366(7) 0.6532(6) 0.063(3) Uani 1 1 d . . . . .
H92 H 0.303885 0.758238 0.699342 0.076 Uiso 1 1 calc R U . . .
C93 C 0.3278(6) 0.6629(6) 0.6453(5) 0.052(3) Uani 1 1 d . . . . .
C94 C 0.3769(6) 0.5164(7) 0.7830(5) 0.053(2) Uani 1 1 d . . . . .
C95 C 0.3537(6) 0.5933(7) 0.7731(5) 0.055(3) Uani 1 1 d . . . . .
C96 C 0.3397(7) 0.6393(8) 0.8323(6) 0.063(3) Uani 1 1 d . . . . .
H96 H 0.325116 0.689791 0.826000 0.076 Uiso 1 1 calc R U . . .
C97 C 0.3483(7) 0.6073(9) 0.9015(6) 0.073(4) Uani 1 1 d . . . . .
H97 H 0.338767 0.636949 0.942360 0.088 Uiso 1 1 calc R U . . .
C98 C 0.3706(8) 0.5325(9) 0.9114(6) 0.070(3) Uani 1 1 d . . . . .
H98 H 0.376202 0.512484 0.958540 0.085 Uiso 1 1 calc R U . . .
C99 C 0.3844(7) 0.4881(8) 0.8525(5) 0.063(3) Uani 1 1 d . . . . .
H99 H 0.399207 0.437766 0.859655 0.076 Uiso 1 1 calc R U . . .
C100 C 0.4221(7) 0.3538(7) 0.5575(6) 0.053(3) Uani 1 1 d . . . . .
C101 C 0.4530(8) 0.2866(7) 0.5873(6) 0.062(3) Uani 1 1 d . . . . .
H101 H 0.460582 0.280880 0.637821 0.074 Uiso 1 1 calc R U . . .
C102 C 0.4716(8) 0.2300(7) 0.5413(6) 0.066(3) Uani 1 1 d . . . . .
H102 H 0.493497 0.185046 0.559573 0.080 Uiso 1 1 calc R U . . .
C103 C 0.4578(7) 0.2397(6) 0.4677(6) 0.058(3) Uani 1 1 d . . . . .
C104 C 0.4724(8) 0.1782(10) 0.4134(6) 0.079(4) Uani 1 1 d . . . . .
H10A H 0.527747 0.168381 0.412675 0.118 Uiso 1 1 calc R U . . .
H10B H 0.453063 0.193872 0.365500 0.118 Uiso 1 1 calc R U . . .
H10C H 0.445576 0.132846 0.427287 0.118 Uiso 1 1 calc R U . . .
C105 C 0.2810(7) 0.3354(7) 0.3395(6) 0.052(3) Uani 1 1 d . . . . .
C106 C 0.2393(6) 0.3009(6) 0.3902(5) 0.053(2) Uani 1 1 d . . . . .
C107 C 0.2321(5) 0.3262(6) 0.4628(5) 0.048(2) Uani 1 1 d . . . . .
C108 C 0.1787(6) 0.2703(6) 0.4991(6) 0.057(2) Uani 1 1 d . . . . .
C109 C 0.1251(7) 0.2467(6) 0.4331(6) 0.066(3) Uani 1 1 d . . . . .
C110 C 0.1921(7) 0.2279(6) 0.3859(5) 0.061(3) Uani 1 1 d . . . . .
H110 H 0.176317 0.211820 0.335954 0.074 Uiso 1 1 calc R U . . .
C111 C 0.2409(8) 0.1692(7) 0.4304(7) 0.080(3) Uani 1 1 d . . . . .
H11A H 0.295276 0.168839 0.416838 0.096 Uiso 1 1 calc R U . . .
H11B H 0.219079 0.118586 0.424806 0.096 Uiso 1 1 calc R U . . .
C112 C 0.2324(8) 0.2003(6) 0.5095(6) 0.071(3) Uani 1 1 d . . . . .
H11C H 0.208725 0.162730 0.540309 0.085 Uiso 1 1 calc R U . . .
H11D H 0.283227 0.214605 0.531516 0.085 Uiso 1 1 calc R U . . .
C113 C 0.0727(8) 0.1765(10) 0.4487(9) 0.099(4) Uani 1 1 d . . . . .
H11E H 0.105285 0.135393 0.466325 0.149 Uiso 1 1 calc R U . . .
H11F H 0.044467 0.161501 0.404229 0.149 Uiso 1 1 calc R U . . .
H11G H 0.035994 0.189523 0.485020 0.149 Uiso 1 1 calc R U . . .
C114 C 0.0719(8) 0.3091(9) 0.4020(10) 0.093(5) Uani 1 1 d . . . . .
H11H H 0.035927 0.324301 0.438126 0.139 Uiso 1 1 calc R U . . .
H11I H 0.043026 0.290702 0.359158 0.139 Uiso 1 1 calc R U . . .
H11J H 0.103283 0.351882 0.388870 0.139 Uiso 1 1 calc R U . . .
C115 C 0.1452(9) 0.2995(10) 0.5682(8) 0.082(4) Uani 1 1 d . . . . .
H11K H 0.185676 0.300785 0.606626 0.122 Uiso 1 1 calc R U . . .
H11L H 0.103539 0.266645 0.582319 0.122 Uiso 1 1 calc R U . . .
H11M H 0.124882 0.349750 0.560002 0.122 Uiso 1 1 calc R U . . .
C116 C 0.2803(8) 0.3035(7) 0.2633(6) 0.064(3) Uani 1 1 d . . . . .
C1 C 0.1423(6) 0.6441(6) -0.0465(5) 0.051(2) Uani 1 1 d . . . . .
F1 F 0.1966(6) 0.8925(5) 0.2430(5) 0.100(3) Uani 1 1 d . . . . .
Ir1 Ir 0.16180(2) 0.67756(2) 0.05767(2) 0.04260(11) Uani 1 1 d . . . . .
N1 N 0.0983(4) 0.7652(5) 0.0197(4) 0.0437(17) Uani 1 1 d . . . . .
O1 O 0.2541(4) 0.7418(4) 0.0160(3) 0.0525(17) Uani 1 1 d . . . . .
C2 C 0.1555(6) 0.5762(6) -0.0819(5) 0.046(2) Uani 1 1 d . . . . .
F2 F 0.2873(6) 0.8207(7) 0.2836(4) 0.115(4) Uani 1 1 d . . . . .
N2 N 0.0749(5) 0.8193(5) 0.0638(4) 0.0490(19) Uani 1 1 d . . . . .
O2 O 0.1822(4) 0.7290(4) 0.1635(3) 0.0482(15) Uani 1 1 d . . . . .
C3 C 0.1514(6) 0.5799(6) -0.1562(5) 0.052(2) Uani 1 1 d . . . . .
F3 F 0.1714(5) 0.7858(5) 0.2885(4) 0.083(2) Uani 1 1 d . . . . .
N3 N 0.1678(5) 0.5162(5) -0.1913(4) 0.054(2) Uani 1 1 d . . . . .
C4 C 0.1355(6) 0.6403(6) -0.2034(5) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.2351(4) 0.5974(5) 0.0992(4) 0.0428(17) Uani 1 1 d . . . . .
C5 C 0.1175(7) 0.7059(6) -0.1688(5) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.103751 0.749235 -0.195508 0.066 Uiso 1 1 calc R U . . .
N5 N 0.3106(5) 0.6008(5) 0.0852(4) 0.051(2) Uani 1 1 d . . . . .
C6 C 0.1202(7) 0.7069(6) -0.0918(5) 0.052(2) Uani 1 1 d . . . . .
N6 N -0.1099(5) 0.5586(6) 0.1409(5) 0.055(2) Uani 1 1 d . . . . .
C7 C 0.0944(7) 0.7730(7) -0.0543(6) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.0638(8) 0.8385(7) -0.0837(6) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.060352 0.844758 -0.134335 0.078 Uiso 1 1 calc R U . . .
C9 C 0.0390(8) 0.8931(7) -0.0404(6) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.017401 0.937446 -0.060372 0.080 Uiso 1 1 calc R U . . .
C10 C 0.0460(7) 0.8829(6) 0.0360(6) 0.057(3) Uani 1 1 d . . . . .
C11 C 0.0251(8) 0.9425(9) 0.0867(7) 0.077(3) Uani 1 1 d . . . . .
H11N H -0.020722 0.927617 0.111776 0.115 Uiso 1 1 calc R U . . .
H11O H 0.014319 0.988561 0.059948 0.115 Uiso 1 1 calc R U . . .
H11P H 0.067985 0.950795 0.121871 0.115 Uiso 1 1 calc R U . . .
C12 C 0.1425(6) 0.6067(7) -0.2758(5) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.1635(6) 0.5298(7) -0.2669(5) 0.053(2) Uani 1 1 d . . . . .
C14 C 0.1751(7) 0.4839(8) -0.3251(5) 0.061(3) Uani 1 1 d . . . . .
H14 H 0.189296 0.433291 -0.318888 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1651(7) 0.5156(7) -0.3932(5) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.173070 0.485517 -0.434031 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1443(7) 0.5884(8) -0.4036(5) 0.066(3) Uani 1 1 d . . . . .
H16 H 0.138084 0.607102 -0.451157 0.079 Uiso 1 1 calc R U . . .
C17 C 0.1320(7) 0.6357(8) -0.3456(5) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.116937 0.685917 -0.353173 0.076 Uiso 1 1 calc R U . . .
C18 C 0.1758(6) 0.4966(5) -0.0689(5) 0.047(2) Uani 1 1 d . . . . .
C19 C 0.1835(5) 0.4621(6) -0.1386(5) 0.050(2) Uani 1 1 d . . . . .
C20 C 0.2016(7) 0.3863(7) -0.1463(6) 0.063(3) Uani 1 1 d . . . . .
H20 H 0.208628 0.364738 -0.192078 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2087(9) 0.3446(8) -0.0833(7) 0.075(4) Uani 1 1 d . . . . .
H21 H 0.220816 0.293245 -0.086259 0.090 Uiso 1 1 calc R U . . .
C22 C 0.1984(9) 0.3762(7) -0.0156(7) 0.078(4) Uani 1 1 d . . . . .
H22 H 0.202172 0.345365 0.025768 0.093 Uiso 1 1 calc R U . . .
C23 C 0.1828(6) 0.4515(8) -0.0074(5) 0.060(2) Uani 1 1 d . . . . .
H23 H 0.176870 0.471980 0.038958 0.072 Uiso 1 1 calc R U . . .
C24 C 0.0847(6) 0.6092(6) 0.1028(5) 0.044(2) Uani 1 1 d . . . . .
C25 C 0.0013(5) 0.6062(5) 0.0977(5) 0.042(2) Uani 1 1 d . . . . .
C26 C -0.0304(6) 0.5604(7) 0.1463(5) 0.053(3) Uani 1 1 d . . . . .
C27 C 0.0018(6) 0.5115(6) 0.1989(5) 0.050(2) Uani 1 1 d . . . . .
C28 C -0.0668(6) 0.4749(6) 0.2289(5) 0.052(2) Uani 1 1 d . . . . .
C29 C -0.0752(8) 0.4201(8) 0.2825(6) 0.069(3) Uani 1 1 d . . . . .
H29 H -0.031869 0.399274 0.308137 0.083 Uiso 1 1 calc R U . . .
C30 C -0.1510(9) 0.3977(9) 0.2963(8) 0.087(4) Uani 1 1 d . . . . .
H30 H -0.157947 0.360999 0.332011 0.104 Uiso 1 1 calc R U . . .
C31 C -0.2144(8) 0.4263(8) 0.2609(8) 0.079(4) Uani 1 1 d . . . . .
H31 H -0.263794 0.408353 0.272134 0.095 Uiso 1 1 calc R U . . .
C32 C -0.2089(8) 0.4824(8) 0.2071(7) 0.072(3) Uani 1 1 d . . . . .
H32 H -0.252970 0.503781 0.183094 0.086 Uiso 1 1 calc R U . . .
C33 C -0.1347(6) 0.5034(6) 0.1926(6) 0.055(2) Uani 1 1 d . . . . .
C34 C 0.0805(7) 0.5083(6) 0.2005(5) 0.054(2) Uani 1 1 d . . . . .
H34 H 0.107835 0.475284 0.232283 0.064 Uiso 1 1 calc R U . . .
C35 C 0.1215(6) 0.5568(6) 0.1522(5) 0.047(2) Uani 1 1 d . . . . .
C36 C 0.2054(6) 0.5522(6) 0.1498(5) 0.043(2) Uani 1 1 d . . . . .
C37 C 0.2558(6) 0.5044(6) 0.1882(5) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.237053 0.472130 0.223752 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3331(7) 0.5046(7) 0.1740(6) 0.055(3) Uani 1 1 d . . . . .
H38 H 0.368007 0.471889 0.198823 0.066 Uiso 1 1 calc R U . . .
C39 C 0.3588(6) 0.5536(7) 0.1224(5) 0.051(2) Uani 1 1 d . . . . .
C40 C 0.4424(7) 0.5597(8) 0.1047(6) 0.068(3) Uani 1 1 d . . . . .
H40A H 0.474676 0.558764 0.149259 0.102 Uiso 1 1 calc R U . . .
H40B H 0.450672 0.606533 0.079265 0.102 Uiso 1 1 calc R U . . .
H40C H 0.456058 0.517919 0.074111 0.102 Uiso 1 1 calc R U . . .
C41 C -0.0644(6) 0.6361(6) 0.0542(6) 0.049(2) Uani 1 1 d . . . . .
C42 C -0.1347(6) 0.6049(6) 0.0826(6) 0.054(2) Uani 1 1 d . . . . .
C43 C -0.2071(7) 0.6179(7) 0.0539(7) 0.066(3) Uani 1 1 d . . . . .
H43 H -0.251058 0.596913 0.074493 0.079 Uiso 1 1 calc R U . . .
C44 C -0.2140(8) 0.6640(8) -0.0079(8) 0.076(4) Uani 1 1 d . . . . .
H44 H -0.263578 0.675442 -0.028474 0.091 Uiso 1 1 calc R U . . .
C45 C -0.1473(8) 0.6932(11) -0.0392(8) 0.085(5) Uani 1 1 d . . . . .
H45 H -0.152555 0.722683 -0.081455 0.102 Uiso 1 1 calc R U . . .
C46 C -0.0739(6) 0.6788(8) -0.0082(5) 0.057(2) Uani 1 1 d . . . . .
H46 H -0.029959 0.698329 -0.029927 0.068 Uiso 1 1 calc R U . . .
C47 C 0.2880(6) 0.7930(5) 0.0523(5) 0.051(2) Uani 1 1 d . . . . .
C48 C 0.2733(6) 0.8188(6) 0.1247(6) 0.057(2) Uani 1 1 d . . . . .
C49 C 0.3297(7) 0.8851(7) 0.1360(6) 0.070(3) Uani 1 1 d . . . . .
H49 H 0.314826 0.922243 0.172910 0.084 Uiso 1 1 calc R U . . .
C50 C 0.3325(8) 0.9162(7) 0.0570(8) 0.084(4) Uani 1 1 d . . . . .
C51 C 0.3519(7) 0.8384(7) 0.0228(6) 0.071(3) Uani 1 1 d . . . . .
C52 C 0.4244(7) 0.8139(9) 0.0727(8) 0.081(4) Uani 1 1 d . . . . .
H52A H 0.427514 0.759094 0.075947 0.097 Uiso 1 1 calc R U . . .
H52B H 0.472573 0.832882 0.053127 0.097 Uiso 1 1 calc R U . . .
C53 C 0.4117(7) 0.8491(8) 0.1497(8) 0.089(4) Uani 1 1 d . . . . .
H53A H 0.411527 0.810518 0.187631 0.107 Uiso 1 1 calc R U . . .
H53B H 0.451313 0.886918 0.162728 0.107 Uiso 1 1 calc R U . . .
C54 C 0.3602(9) 0.8345(9) -0.0574(7) 0.083(4) Uani 1 1 d . . . . .
H54A H 0.382165 0.786349 -0.069996 0.124 Uiso 1 1 calc R U . . .
H54B H 0.394374 0.874458 -0.072263 0.124 Uiso 1 1 calc R U . . .
H54C H 0.309550 0.840310 -0.082119 0.124 Uiso 1 1 calc R U . . .
C55 C 0.3955(11) 0.9757(10) 0.0470(11) 0.126(7) Uani 1 1 d . . . . .
H55A H 0.384501 1.019561 0.076072 0.188 Uiso 1 1 calc R U . . .
H55B H 0.395829 0.989923 -0.003750 0.188 Uiso 1 1 calc R U . . .
H55C H 0.445841 0.955384 0.062442 0.188 Uiso 1 1 calc R U . . .
C56 C 0.2528(9) 0.9472(8) 0.0294(9) 0.097(4) Uani 1 1 d . . . . .
H56A H 0.212339 0.911657 0.040543 0.145 Uiso 1 1 calc R U . . .
H56B H 0.252873 0.954610 -0.022726 0.145 Uiso 1 1 calc R U . . .
H56C H 0.243083 0.994712 0.052992 0.145 Uiso 1 1 calc R U . . .
C57 C 0.2252(7) 0.7859(6) 0.1710(5) 0.048(2) Uani 1 1 d . . . . .
C58 C 0.2204(8) 0.8203(8) 0.2469(7) 0.067(3) Uani 1 1 d . . . . .
C1B C 0.136(4) 0.049(3) 0.247(3) 0.185(9) Uani 0.380(7) 1 d D U P A 2
H1BA H 0.191050 0.063087 0.253311 0.222 Uiso 0.380(7) 1 calc R U P A 2
H1BB H 0.132555 0.007874 0.211270 0.222 Uiso 0.380(7) 1 calc R U P A 2
Cl5 Cl 0.0671(4) 0.2011(4) 0.2175(4) 0.115(2) Uani 0.620(7) 1 d D U P A 1
Cl5A Cl 0.0821(16) 0.1273(14) 0.2117(13) 0.191(6) Uani 0.380(7) 1 d D U P A 2
Cl6 Cl 0.0632(8) 0.0482(6) 0.2688(6) 0.159(3) Uani 0.620(7) 1 d D U P A 1
Cl6A Cl 0.1025(16) 0.0156(13) 0.3320(14) 0.219(8) Uani 0.380(7) 1 d D U P A 2
C119 C 0.054(3) 0.1053(11) 0.1886(19) 0.147(8) Uani 0.620(7) 1 d D U P A 1
H11Q H 0.002088 0.098735 0.164700 0.176 Uiso 0.620(7) 1 calc R U P A 1
H11R H 0.093064 0.091394 0.154344 0.176 Uiso 0.620(7) 1 calc R U P A 1
C1A C 0.587(3) 0.510(2) 0.740(5) 0.251(9) Uani 0.380(7) 1 d D U P A 2
H1AA H 0.550178 0.496117 0.700620 0.301 Uiso 0.380(7) 1 calc R U P A 2
H1AB H 0.592938 0.467319 0.774278 0.301 Uiso 0.380(7) 1 calc R U P A 2
Cl11 Cl 0.7169(11) 0.5813(6) 0.8106(8) 0.254(8) Uani 0.620(7) 1 d D U P A 1
Cl12 Cl 0.5840(10) 0.5321(9) 0.7200(10) 0.239(7) Uani 0.620(7) 1 d D U P A 1
Cl13 Cl 0.6788(18) 0.5360(19) 0.7070(16) 0.247(8) Uani 0.380(7) 1 d D U P A 2
Cl14 Cl 0.5590(15) 0.5929(16) 0.7850(17) 0.244(9) Uani 0.380(7) 1 d D U P A 2
C122 C 0.6837(18) 0.556(5) 0.7215(15) 0.249(9) Uani 0.620(7) 1 d D U P A 1
H12A H 0.691206 0.598780 0.688618 0.299 Uiso 0.620(7) 1 calc R U P A 1
H12B H 0.713936 0.513817 0.704597 0.299 Uiso 0.620(7) 1 calc R U P A 1
Cl3 Cl -0.1136(6) 0.2964(7) 0.5283(6) 0.213(4) Uani 1 1 d . . . . .
Cl4 Cl -0.0551(5) 0.4445(7) 0.5283(7) 0.273(6) Uani 1 1 d . . . . .
C118 C -0.0740(13) 0.3674(18) 0.5736(11) 0.168(12) Uani 1 1 d . . . . .
H11S H -0.025193 0.349720 0.597227 0.202 Uiso 1 1 calc R U . . .
H11T H -0.108702 0.380832 0.612253 0.202 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0461(3) 0.1932(3) 0.7283(2) 0.1107(14) Uani 1 1 d . . . . .
Cl2 Cl 0.0268(3) 0.3517(3) 0.7451(2) 0.1109(15) Uani 1 1 d . . . . .
C117 C 0.0200(10) 0.2651(9) 0.7874(7) 0.085(4) Uani 1 1 d . . . . .
H11U H -0.033458 0.257142 0.801885 0.102 Uiso 1 1 calc R U . . .
H11V H 0.054440 0.264061 0.831210 0.102 Uiso 1 1 calc R U . . .
Cl7 Cl 0.4307(4) 0.1869(6) 0.0098(5) 0.202(4) Uani 1 1 d D U . . .
Cl8 Cl 0.3943(5) 0.3362(7) 0.0443(5) 0.223(5) Uani 1 1 d D U . . .
C120 C 0.4272(18) 0.2483(13) 0.0783(14) 0.203(9) Uani 1 1 d D U . . .
H12C H 0.479075 0.253843 0.102040 0.244 Uiso 1 1 calc R U . . .
H12D H 0.391829 0.229836 0.114431 0.244 Uiso 1 1 calc R U . . .
Cl9 Cl 0.5178(3) 0.2712(3) 0.2461(3) 0.1148(16) Uani 1 1 d . . . . .
Cl10 Cl 0.5554(3) 0.4277(3) 0.2339(2) 0.1108(15) Uani 1 1 d . . . . .
C121 C 0.5191(10) 0.3599(10) 0.2905(8) 0.092(5) Uani 1 1 d . . . . .
H12E H 0.466243 0.373409 0.303163 0.111 Uiso 1 1 calc R U . . .
H12F H 0.551715 0.356983 0.335407 0.111 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
Ir2 O3 2.158(6) . ?
Ir2 O4 2.140(7) . ?
Ir2 N7 1.999(8) . ?
Ir2 N10 2.038(8) . ?
Ir2 C59 2.008(10) . ?
Ir2 C82 2.006(10) . ?
O3 C105 1.295(15) . ?
F4 C116 1.340(15) . ?
O4 C107 1.239(12) . ?
F5 C116 1.345(16) . ?
F6 C116 1.325(16) . ?
N7 N8 1.352(11) . ?
N7 C77 1.352(13) . ?
N8 C80 1.311(13) . ?
N9 C63 1.362(13) . ?
N9 C70 1.405(14) . ?
N9 C76 1.391(15) . ?
N10 N11 1.344(12) . ?
N10 C100 1.336(13) . ?
N11 C103 1.335(14) . ?
N12 C86 1.376(13) . ?
N12 C93 1.407(14) . ?
N12 C95 1.395(13) . ?
C59 C60 1.469(13) . ?
C59 C64 1.385(14) . ?
C60 C61 1.398(14) . ?
C60 C77 1.456(14) . ?
C61 H61 0.9400 . ?
C61 C62 1.386(15) . ?
C62 C63 1.373(15) . ?
C62 C71 1.473(15) . ?
C63 C64 1.414(15) . ?
C64 C65 1.456(14) . ?
C65 C66 1.406(16) . ?
C65 C70 1.423(16) . ?
C66 H66 0.9400 . ?
C66 C67 1.411(14) . ?
C67 H67 0.9400 . ?
C67 C68 1.359(19) . ?
C68 H68 0.9400 . ?
C68 C69 1.324(18) . ?
C69 H69 0.9400 . ?
C69 C70 1.402(15) . ?
C71 C72 1.389(15) . ?
C71 C76 1.414(17) . ?
C72 H72 0.9400 . ?
C72 C73 1.402(17) . ?
C73 H73 0.9400 . ?
C73 C74 1.39(2) . ?
C74 H74 0.9400 . ?
C74 C75 1.387(19) . ?
C75 H75 0.9400 . ?
C75 C76 1.388(16) . ?
C77 C78 1.413(14) . ?
C78 H78 0.9400 . ?
C78 C79 1.349(15) . ?
C79 H79 0.9400 . ?
C79 C80 1.435(15) . ?
C80 C81 1.487(14) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C82 C83 1.449(14) . ?
C82 C87 1.402(14) . ?
C83 C84 1.398(13) . ?
C83 C100 1.467(16) . ?
C84 H84 0.9400 . ?
C84 C85 1.389(16) . ?
C85 C86 1.349(15) . ?
C85 C94 1.471(14) . ?
C86 C87 1.417(13) . ?
C87 C88 1.468(14) . ?
C88 C89 1.357(14) . ?
C88 C93 1.430(13) . ?
C89 H89 0.9400 . ?
C89 C90 1.409(17) . ?
C90 H90 0.9400 . ?
C90 C91 1.380(17) . ?
C91 H91 0.9400 . ?
C91 C92 1.396(17) . ?
C92 H92 0.9400 . ?
C92 C93 1.364(17) . ?
C94 C95 1.435(17) . ?
C94 C99 1.377(15) . ?
C95 C96 1.395(15) . ?
C96 H96 0.9400 . ?
C96 C97 1.397(17) . ?
C97 H97 0.9400 . ?
C97 C98 1.40(2) . ?
C98 H98 0.9400 . ?
C98 C99 1.374(17) . ?
C99 H99 0.9400 . ?
C100 C101 1.410(16) . ?
C101 H101 0.9400 . ?
C101 C102 1.366(17) . ?
C102 H102 0.9400 . ?
C102 C103 1.378(15) . ?
C103 C104 1.512(18) . ?
C104 H10A 0.9700 . ?
C104 H10B 0.9700 . ?
C104 H10C 0.9700 . ?
C105 C106 1.353(16) . ?
C105 C116 1.514(16) . ?
C106 C107 1.422(13) . ?
C106 C110 1.532(15) . ?
C107 C108 1.530(14) . ?
C108 C109 1.549(15) . ?
C108 C112 1.559(15) . ?
C108 C115 1.516(16) . ?
C109 C110 1.516(16) . ?
C109 C113 1.576(16) . ?
C109 C114 1.533(18) . ?
C110 H110 0.9900 . ?
C110 C111 1.551(17) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 C112 1.573(16) . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C113 H11E 0.9700 . ?
C113 H11F 0.9700 . ?
C113 H11G 0.9700 . ?
C114 H11H 0.9700 . ?
C114 H11I 0.9700 . ?
C114 H11J 0.9700 . ?
C115 H11K 0.9700 . ?
C115 H11L 0.9700 . ?
C115 H11M 0.9700 . ?
C1 Ir1 2.024(10) . ?
C1 C2 1.397(15) . ?
C1 C6 1.435(15) . ?
F1 C58 1.351(16) . ?
Ir1 N1 2.012(8) . ?
Ir1 O1 2.130(7) . ?
Ir1 O2 2.170(6) . ?
Ir1 N4 2.031(8) . ?
Ir1 C24 2.010(10) . ?
N1 N2 1.335(11) . ?
N1 C7 1.369(13) . ?
O1 C47 1.258(12) . ?
C2 C3 1.370(13) . ?
C2 C18 1.477(14) . ?
F2 C58 1.308(16) . ?
N2 C10 1.330(13) . ?
O2 C57 1.259(14) . ?
C3 N3 1.344(13) . ?
C3 C4 1.402(14) . ?
F3 C58 1.317(15) . ?
N3 C13 1.412(12) . ?
N3 C19 1.386(14) . ?
C4 C5 1.374(14) . ?
C4 C12 1.473(13) . ?
N4 N5 1.337(11) . ?
N4 C36 1.351(13) . ?
C5 H5 0.9400 . ?
C5 C6 1.418(13) . ?
N5 C39 1.346(13) . ?
C6 C7 1.447(16) . ?
N6 C26 1.366(14) . ?
N6 C33 1.449(14) . ?
N6 C42 1.405(14) . ?
C7 C8 1.379(17) . ?
C8 H8 0.9400 . ?
C8 C9 1.341(17) . ?
C9 H9 0.9400 . ?
C9 C10 1.420(15) . ?
C10 C11 1.471(17) . ?
C11 H11N 0.9700 . ?
C11 H11O 0.9700 . ?
C11 H11P 0.9700 . ?
C12 C13 1.423(16) . ?
C12 C17 1.390(14) . ?
C13 C14 1.371(15) . ?
C14 H14 0.9400 . ?
C14 C15 1.379(16) . ?
C15 H15 0.9400 . ?
C15 C16 1.355(19) . ?
C16 H16 0.9400 . ?
C16 C17 1.386(17) . ?
C17 H17 0.9400 . ?
C18 C19 1.436(13) . ?
C18 C23 1.391(15) . ?
C19 C20 1.394(17) . ?
C20 H20 0.9400 . ?
C20 C21 1.380(17) . ?
C21 H21 0.9400 . ?
C21 C22 1.387(18) . ?
C22 H22 0.9400 . ?
C22 C23 1.377(19) . ?
C23 H23 0.9400 . ?
C24 C25 1.434(13) . ?
C24 C35 1.431(14) . ?
C25 C26 1.346(15) . ?
C25 C41 1.457(14) . ?
C26 C27 1.398(15) . ?
C27 C28 1.477(15) . ?
C27 C34 1.355(16) . ?
C28 C29 1.403(16) . ?
C28 C33 1.413(16) . ?
C29 H29 0.9400 . ?
C29 C30 1.398(19) . ?
C30 H30 0.9400 . ?
C30 C31 1.34(2) . ?
C31 H31 0.9400 . ?
C31 C32 1.414(18) . ?
C32 H32 0.9400 . ?
C32 C33 1.370(17) . ?
C34 H34 0.9400 . ?
C34 C35 1.448(14) . ?
C35 C36 1.450(15) . ?
C36 C37 1.386(14) . ?
C37 H37 0.9400 . ?
C37 C38 1.368(16) . ?
C38 H38 0.9400 . ?
C38 C39 1.380(16) . ?
C39 C40 1.493(16) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C42 1.452(16) . ?
C41 C46 1.381(16) . ?
C42 C43 1.350(15) . ?
C43 H43 0.9400 . ?
C43 C44 1.404(19) . ?
C44 H44 0.9400 . ?
C44 C45 1.41(2) . ?
C45 H45 0.9400 . ?
C45 C46 1.384(17) . ?
C46 H46 0.9400 . ?
C47 C48 1.446(14) . ?
C47 C51 1.488(15) . ?
C48 C49 1.537(15) . ?
C48 C57 1.349(16) . ?
C49 H49 0.9900 . ?
C49 C50 1.561(18) . ?
C49 C53 1.561(18) . ?
C50 C51 1.566(17) . ?
C50 C55 1.533(18) . ?
C50 C56 1.54(2) . ?
C51 C52 1.576(18) . ?
C51 C54 1.494(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 C53 1.576(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 C58 1.532(15) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B Cl5A 1.78(3) . ?
C1B Cl6A 1.80(3) . ?
Cl5 C119 1.80(2) . ?
Cl6 C119 1.79(2) . ?
C119 H11Q 0.9800 . ?
C119 H11R 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A Cl13 1.778(12) . ?
C1A Cl14 1.777(12) . ?
Cl11 C122 1.769(12) . ?
Cl12 C122 1.768(12) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
Cl3 C118 1.64(3) . ?
Cl4 C118 1.65(3) . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
Cl1 C117 1.753(16) . ?
Cl2 C117 1.736(16) . ?
C117 H11U 0.9800 . ?
C117 H11V 0.9800 . ?
Cl7 C120 1.67(2) . ?
Cl8 C120 1.77(2) . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
Cl9 C121 1.778(17) . ?
Cl10 C121 1.732(18) . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ir2 O3 89.3(3) . . ?
N7 Ir2 O3 81.5(3) . . ?
N7 Ir2 O4 94.5(3) . . ?
N7 Ir2 N10 172.2(3) . . ?
N7 Ir2 C59 81.5(3) . . ?
N7 Ir2 C82 104.6(4) . . ?
N10 Ir2 O3 92.7(3) . . ?
N10 Ir2 O4 80.2(3) . . ?
C59 Ir2 O3 89.2(3) . . ?
C59 Ir2 O4 175.8(3) . . ?
C59 Ir2 N10 103.7(4) . . ?
C82 Ir2 O3 171.6(3) . . ?
C82 Ir2 O4 84.5(3) . . ?
C82 Ir2 N10 80.7(4) . . ?
C82 Ir2 C59 97.3(4) . . ?
C105 O3 Ir2 121.7(6) . . ?
C107 O4 Ir2 121.2(6) . . ?
N8 N7 Ir2 120.5(6) . . ?
N8 N7 C77 122.6(8) . . ?
C77 N7 Ir2 116.1(6) . . ?
C80 N8 N7 120.2(8) . . ?
C63 N9 C70 107.4(9) . . ?
C63 N9 C76 107.5(9) . . ?
C76 N9 C70 144.9(9) . . ?
N11 N10 Ir2 119.8(6) . . ?
C100 N10 Ir2 114.5(7) . . ?
C100 N10 N11 124.1(9) . . ?
C103 N11 N10 117.6(8) . . ?
C86 N12 C93 108.0(8) . . ?
C86 N12 C95 105.6(9) . . ?
C95 N12 C93 146.2(9) . . ?
C60 C59 Ir2 111.3(7) . . ?
C64 C59 Ir2 133.2(7) . . ?
C64 C59 C60 115.4(9) . . ?
C61 C60 C59 125.7(9) . . ?
C61 C60 C77 120.1(9) . . ?
C77 C60 C59 114.2(8) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.7(9) . . ?
C62 C61 H61 120.7 . . ?
C61 C62 C71 143.6(10) . . ?
C63 C62 C61 113.1(9) . . ?
C63 C62 C71 103.1(9) . . ?
N9 C63 C62 113.8(10) . . ?
N9 C63 C64 113.4(9) . . ?
C62 C63 C64 132.6(10) . . ?
C59 C64 C63 113.9(9) . . ?
C59 C64 C65 143.4(10) . . ?
C63 C64 C65 102.6(9) . . ?
C66 C65 C64 132.7(10) . . ?
C66 C65 C70 118.2(9) . . ?
C70 C65 C64 109.0(9) . . ?
C65 C66 H66 120.9 . . ?
C65 C66 C67 118.1(11) . . ?
C67 C66 H66 120.9 . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.1(12) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 118.9 . . ?
C69 C68 C67 122.3(11) . . ?
C69 C68 H68 118.9 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.7(12) . . ?
C70 C69 H69 120.2 . . ?
N9 C70 C65 107.5(8) . . ?
C69 C70 N9 132.1(11) . . ?
C69 C70 C65 120.4(10) . . ?
C72 C71 C62 132.4(11) . . ?
C72 C71 C76 119.6(10) . . ?
C76 C71 C62 108.0(10) . . ?
C71 C72 H72 120.5 . . ?
C71 C72 C73 119.0(11) . . ?
C73 C72 H72 120.5 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.4(12) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 119.3 . . ?
C75 C74 C73 121.4(12) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 121.0 . . ?
C74 C75 C76 118.1(12) . . ?
C76 C75 H75 121.0 . . ?
N9 C76 C71 107.6(10) . . ?
C75 C76 N9 130.8(11) . . ?
C75 C76 C71 121.5(11) . . ?
N7 C77 C60 114.2(8) . . ?
N7 C77 C78 118.1(9) . . ?
C78 C77 C60 127.6(9) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 119.9(10) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 120.7 . . ?
C78 C79 C80 118.5(9) . . ?
C80 C79 H79 120.7 . . ?
N8 C80 C79 120.6(9) . . ?
N8 C80 C81 118.0(10) . . ?
C79 C80 C81 121.3(9) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 Ir2 112.0(7) . . ?
C87 C82 Ir2 132.1(7) . . ?
C87 C82 C83 115.3(8) . . ?
C82 C83 C100 113.4(8) . . ?
C84 C83 C82 126.4(10) . . ?
C84 C83 C100 120.2(9) . . ?
C83 C84 H84 121.2 . . ?
C85 C84 C83 117.7(10) . . ?
C85 C84 H84 121.2 . . ?
C84 C85 C94 141.3(10) . . ?
C86 C85 C84 113.9(9) . . ?
C86 C85 C94 104.7(10) . . ?
N12 C86 C87 112.4(9) . . ?
C85 C86 N12 114.7(9) . . ?
C85 C86 C87 132.9(10) . . ?
C82 C87 C86 113.4(9) . . ?
C82 C87 C88 143.1(8) . . ?
C86 C87 C88 103.5(8) . . ?
C89 C88 C87 133.5(9) . . ?
C89 C88 C93 117.9(9) . . ?
C93 C88 C87 108.5(8) . . ?
C88 C89 H89 119.8 . . ?
C88 C89 C90 120.4(10) . . ?
C90 C89 H89 119.8 . . ?
C89 C90 H90 120.1 . . ?
C91 C90 C89 119.8(11) . . ?
C91 C90 H90 120.1 . . ?
C90 C91 H91 119.2 . . ?
C90 C91 C92 121.6(11) . . ?
C92 C91 H91 119.2 . . ?
C91 C92 H92 121.5 . . ?
C93 C92 C91 117.1(10) . . ?
C93 C92 H92 121.5 . . ?
N12 C93 C88 107.6(9) . . ?
C92 C93 N12 129.2(10) . . ?
C92 C93 C88 123.2(10) . . ?
C95 C94 C85 105.9(9) . . ?
C99 C94 C85 135.3(12) . . ?
C99 C94 C95 118.8(10) . . ?
N12 C95 C94 109.0(9) . . ?
C96 C95 N12 129.8(11) . . ?
C96 C95 C94 121.1(10) . . ?
C95 C96 H96 121.3 . . ?
C95 C96 C97 117.5(13) . . ?
C97 C96 H96 121.3 . . ?
C96 C97 H97 119.2 . . ?
C98 C97 C96 121.6(12) . . ?
C98 C97 H97 119.2 . . ?
C97 C98 H98 119.9 . . ?
C99 C98 C97 120.2(12) . . ?
C99 C98 H98 119.9 . . ?
C94 C99 H99 119.6 . . ?
C98 C99 C94 120.9(13) . . ?
C98 C99 H99 119.6 . . ?
N10 C100 C83 115.4(10) . . ?
N10 C100 C101 118.1(11) . . ?
C101 C100 C83 126.5(10) . . ?
C100 C101 H101 120.6 . . ?
C102 C101 C100 118.7(10) . . ?
C102 C101 H101 120.6 . . ?
C101 C102 H102 120.5 . . ?
C101 C102 C103 119.0(11) . . ?
C103 C102 H102 120.5 . . ?
N11 C103 C102 122.4(11) . . ?
N11 C103 C104 115.3(10) . . ?
C102 C103 C104 122.3(11) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
O3 C105 C106 128.8(10) . . ?
O3 C105 C116 111.8(10) . . ?
C106 C105 C116 119.3(11) . . ?
C105 C106 C107 125.3(10) . . ?
C105 C106 C110 130.3(10) . . ?
C107 C106 C110 104.4(9) . . ?
O4 C107 C106 131.2(9) . . ?
O4 C107 C108 122.2(8) . . ?
C106 C107 C108 106.6(8) . . ?
C107 C108 C109 100.4(8) . . ?
C107 C108 C112 102.0(9) . . ?
C109 C108 C112 102.0(9) . . ?
C115 C108 C107 113.9(9) . . ?
C115 C108 C109 121.1(10) . . ?
C115 C108 C112 114.7(10) . . ?
C108 C109 C113 113.4(10) . . ?
C110 C109 C108 94.0(9) . . ?
C110 C109 C113 112.8(11) . . ?
C110 C109 C114 113.7(10) . . ?
C114 C109 C108 114.8(10) . . ?
C114 C109 C113 107.9(11) . . ?
C106 C110 H110 114.5 . . ?
C106 C110 C111 105.8(9) . . ?
C109 C110 C106 101.4(9) . . ?
C109 C110 H110 114.5 . . ?
C109 C110 C111 104.7(9) . . ?
C111 C110 H110 114.5 . . ?
C110 C111 H11A 111.7 . . ?
C110 C111 H11B 111.7 . . ?
C110 C111 C112 100.4(9) . . ?
H11A C111 H11B 109.5 . . ?
C112 C111 H11A 111.7 . . ?
C112 C111 H11B 111.7 . . ?
C108 C112 C111 104.4(9) . . ?
C108 C112 H11C 110.9 . . ?
C108 C112 H11D 110.9 . . ?
C111 C112 H11C 110.9 . . ?
C111 C112 H11D 110.9 . . ?
H11C C112 H11D 108.9 . . ?
C109 C113 H11E 109.5 . . ?
C109 C113 H11F 109.5 . . ?
C109 C113 H11G 109.5 . . ?
H11E C113 H11F 109.5 . . ?
H11E C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
C109 C114 H11H 109.5 . . ?
C109 C114 H11I 109.5 . . ?
C109 C114 H11J 109.5 . . ?
H11H C114 H11I 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C108 C115 H11K 109.5 . . ?
C108 C115 H11L 109.5 . . ?
C108 C115 H11M 109.5 . . ?
H11K C115 H11L 109.5 . . ?
H11K C115 H11M 109.5 . . ?
H11L C115 H11M 109.5 . . ?
F4 C116 F5 105.2(10) . . ?
F4 C116 C105 114.1(11) . . ?
F5 C116 C105 111.4(12) . . ?
F6 C116 F4 106.6(12) . . ?
F6 C116 F5 105.5(11) . . ?
F6 C116 C105 113.4(10) . . ?
C2 C1 Ir1 132.4(8) . . ?
C2 C1 C6 116.6(8) . . ?
C6 C1 Ir1 110.5(7) . . ?
C1 Ir1 O1 84.8(4) . . ?
C1 Ir1 O2 172.1(4) . . ?
C1 Ir1 N4 102.9(4) . . ?
N1 Ir1 C1 80.5(4) . . ?
N1 Ir1 O1 82.0(3) . . ?
N1 Ir1 O2 92.7(3) . . ?
N1 Ir1 N4 173.7(3) . . ?
O1 Ir1 O2 90.3(3) . . ?
N4 Ir1 O1 93.0(3) . . ?
N4 Ir1 O2 83.5(3) . . ?
C24 Ir1 C1 97.5(4) . . ?
C24 Ir1 N1 104.8(4) . . ?
C24 Ir1 O1 173.1(3) . . ?
C24 Ir1 O2 88.0(3) . . ?
C24 Ir1 N4 80.2(3) . . ?
N2 N1 Ir1 121.5(6) . . ?
N2 N1 C7 122.1(8) . . ?
C7 N1 Ir1 115.2(7) . . ?
C47 O1 Ir1 122.2(6) . . ?
C1 C2 C18 142.9(8) . . ?
C3 C2 C1 115.0(9) . . ?
C3 C2 C18 102.0(8) . . ?
C10 N2 N1 119.9(8) . . ?
C57 O2 Ir1 120.5(6) . . ?
C2 C3 C4 131.1(10) . . ?
N3 C3 C2 116.1(9) . . ?
N3 C3 C4 112.8(8) . . ?
C3 N3 C13 109.2(9) . . ?
C3 N3 C19 106.7(8) . . ?
C19 N3 C13 144.1(9) . . ?
C3 C4 C12 103.2(9) . . ?
C5 C4 C3 113.9(8) . . ?
C5 C4 C12 142.8(9) . . ?
N5 N4 Ir1 119.2(6) . . ?
N5 N4 C36 124.3(8) . . ?
C36 N4 Ir1 115.5(6) . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(9) . . ?
C6 C5 H5 120.7 . . ?
N4 N5 C39 117.0(9) . . ?
C1 C6 C7 115.8(8) . . ?
C5 C6 C1 124.6(10) . . ?
C5 C6 C7 119.5(9) . . ?
C26 N6 C33 107.0(9) . . ?
C26 N6 C42 108.0(10) . . ?
C42 N6 C33 144.5(9) . . ?
N1 C7 C6 113.0(9) . . ?
N1 C7 C8 118.5(10) . . ?
C8 C7 C6 128.3(10) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(10) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(10) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 120.3(10) . . ?
N2 C10 C11 117.9(10) . . ?
C9 C10 C11 121.8(10) . . ?
C10 C11 H11N 109.5 . . ?
C10 C11 H11O 109.5 . . ?
C10 C11 H11P 109.5 . . ?
H11N C11 H11O 109.5 . . ?
H11N C11 H11P 109.5 . . ?
H11O C11 H11P 109.5 . . ?
C13 C12 C4 108.5(8) . . ?
C17 C12 C4 132.4(11) . . ?
C17 C12 C13 119.1(10) . . ?
N3 C13 C12 106.3(8) . . ?
C14 C13 N3 131.8(11) . . ?
C14 C13 C12 121.9(10) . . ?
C13 C14 H14 121.6 . . ?
C13 C14 C15 116.8(12) . . ?
C15 C14 H14 121.6 . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.7(10) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(10) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 H17 121.0 . . ?
C16 C17 C12 118.0(12) . . ?
C16 C17 H17 121.0 . . ?
C19 C18 C2 107.3(8) . . ?
C23 C18 C2 134.2(9) . . ?
C23 C18 C19 118.3(10) . . ?
N3 C19 C18 107.8(9) . . ?
N3 C19 C20 129.7(9) . . ?
C20 C19 C18 122.4(10) . . ?
C19 C20 H20 121.7 . . ?
C21 C20 C19 116.6(11) . . ?
C21 C20 H20 121.7 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 121.9(12) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(11) . . ?
C23 C22 H22 119.1 . . ?
C18 C23 H23 120.5 . . ?
C22 C23 C18 118.9(10) . . ?
C22 C23 H23 120.5 . . ?
C25 C24 Ir1 132.3(7) . . ?
C35 C24 Ir1 112.2(7) . . ?
C35 C24 C25 115.4(9) . . ?
C24 C25 C41 140.4(9) . . ?
C26 C25 C24 114.6(8) . . ?
C26 C25 C41 105.0(9) . . ?
N6 C26 C27 113.5(10) . . ?
C25 C26 N6 113.7(9) . . ?
C25 C26 C27 132.7(10) . . ?
C26 C27 C28 103.7(9) . . ?
C34 C27 C26 113.9(10) . . ?
C34 C27 C28 142.0(10) . . ?
C29 C28 C27 133.0(11) . . ?
C29 C28 C33 118.2(10) . . ?
C33 C28 C27 108.8(9) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 C28 117.1(12) . . ?
C30 C29 H29 121.5 . . ?
C29 C30 H30 118.4 . . ?
C31 C30 C29 123.2(13) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.9(12) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 122.5 . . ?
C33 C32 C31 115.0(12) . . ?
C33 C32 H32 122.5 . . ?
C28 C33 N6 107.0(9) . . ?
C32 C33 N6 128.3(11) . . ?
C32 C33 C28 124.7(11) . . ?
C27 C34 H34 120.8 . . ?
C27 C34 C35 118.5(9) . . ?
C35 C34 H34 120.8 . . ?
C24 C35 C34 124.5(10) . . ?
C24 C35 C36 115.4(9) . . ?
C34 C35 C36 120.0(9) . . ?
N4 C36 C35 113.4(8) . . ?
N4 C36 C37 118.1(9) . . ?
C37 C36 C35 128.3(10) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(10) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.7(10) . . ?
C39 C38 H38 120.6 . . ?
N5 C39 C38 122.4(10) . . ?
N5 C39 C40 114.9(10) . . ?
C38 C39 C40 122.7(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C25 107.4(9) . . ?
C46 C41 C25 136.0(10) . . ?
C46 C41 C42 116.3(9) . . ?
N6 C42 C41 105.8(9) . . ?
C43 C42 N6 129.9(11) . . ?
C43 C42 C41 124.2(11) . . ?
C42 C43 H43 121.3 . . ?
C42 C43 C44 117.3(12) . . ?
C44 C43 H43 121.3 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(12) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(14) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 121.1(12) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
O1 C47 C48 128.6(9) . . ?
O1 C47 C51 122.1(9) . . ?
C48 C47 C51 109.3(9) . . ?
C47 C48 C49 103.4(9) . . ?
C57 C48 C47 125.9(10) . . ?
C57 C48 C49 130.5(10) . . ?
C48 C49 H49 115.1 . . ?
C48 C49 C50 101.2(9) . . ?
C48 C49 C53 105.4(10) . . ?
C50 C49 H49 115.1 . . ?
C50 C49 C53 103.2(10) . . ?
C53 C49 H49 115.1 . . ?
C49 C50 C51 94.5(9) . . ?
C55 C50 C49 114.3(13) . . ?
C55 C50 C51 113.5(13) . . ?
C55 C50 C56 109.6(12) . . ?
C56 C50 C49 111.6(11) . . ?
C56 C50 C51 112.7(12) . . ?
C47 C51 C50 99.1(9) . . ?
C47 C51 C52 102.4(10) . . ?
C47 C51 C54 116.4(10) . . ?
C50 C51 C52 100.7(10) . . ?
C54 C51 C50 118.1(12) . . ?
C54 C51 C52 117.1(12) . . ?
C51 C52 H52A 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C53 C52 C51 106.1(11) . . ?
C53 C52 H52A 110.5 . . ?
C53 C52 H52B 110.5 . . ?
C49 C53 C52 100.4(10) . . ?
C49 C53 H53A 111.7 . . ?
C49 C53 H53B 111.7 . . ?
C52 C53 H53A 111.7 . . ?
C52 C53 H53B 111.7 . . ?
H53A C53 H53B 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 C57 C48 130.9(10) . . ?
O2 C57 C58 111.4(10) . . ?
C48 C57 C58 117.7(11) . . ?
F1 C58 C57 111.1(11) . . ?
F2 C58 F1 106.2(11) . . ?
F2 C58 F3 105.9(11) . . ?
F2 C58 C57 113.0(11) . . ?
F3 C58 F1 105.9(11) . . ?
F3 C58 C57 114.1(11) . . ?
H1BA C1B H1BB 107.8 . . ?
Cl5A C1B H1BA 109.0 . . ?
Cl5A C1B H1BB 109.0 . . ?
Cl5A C1B Cl6A 113(3) . . ?
Cl6A C1B H1BA 109.0 . . ?
Cl6A C1B H1BB 109.0 . . ?
Cl5 C119 H11Q 110.4 . . ?
Cl5 C119 H11R 110.4 . . ?
Cl6 C119 Cl5 106.7(18) . . ?
Cl6 C119 H11Q 110.4 . . ?
Cl6 C119 H11R 110.4 . . ?
H11Q C119 H11R 108.6 . . ?
H1AA C1A H1AB 109.3 . . ?
Cl13 C1A H1AA 111.4 . . ?
Cl13 C1A H1AB 111.4 . . ?
Cl14 C1A H1AA 111.4 . . ?
Cl14 C1A H1AB 111.4 . . ?
Cl14 C1A Cl13 101.9(16) . . ?
Cl11 C122 H12A 109.6 . . ?
Cl11 C122 H12B 109.6 . . ?
Cl12 C122 Cl11 110.3(13) . . ?
Cl12 C122 H12A 109.6 . . ?
Cl12 C122 H12B 109.6 . . ?
H12A C122 H12B 108.1 . . ?
Cl3 C118 Cl4 118.0(14) . . ?
Cl3 C118 H11S 107.8 . . ?
Cl3 C118 H11T 107.8 . . ?
Cl4 C118 H11S 107.8 . . ?
Cl4 C118 H11T 107.8 . . ?
H11S C118 H11T 107.1 . . ?
Cl1 C117 H11U 109.6 . . ?
Cl1 C117 H11V 109.6 . . ?
Cl2 C117 Cl1 110.2(7) . . ?
Cl2 C117 H11U 109.6 . . ?
Cl2 C117 H11V 109.6 . . ?
H11U C117 H11V 108.1 . . ?
Cl7 C120 Cl8 109.4(15) . . ?
Cl7 C120 H12C 109.8 . . ?
Cl7 C120 H12D 109.8 . . ?
Cl8 C120 H12C 109.8 . . ?
Cl8 C120 H12D 109.8 . . ?
H12C C120 H12D 108.2 . . ?
Cl9 C121 H12E 109.7 . . ?
Cl9 C121 H12F 109.7 . . ?
Cl10 C121 Cl9 109.8(9) . . ?
Cl10 C121 H12E 109.7 . . ?
Cl10 C121 H12F 109.7 . . ?
H12E C121 H12F 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir2 O3 C105 C106 11.2(16) . . . . ?
Ir2 O3 C105 C116 -171.4(7) . . . . ?
Ir2 O4 C107 C106 -10.8(15) . . . . ?
Ir2 O4 C107 C108 170.1(7) . . . . ?
Ir2 N7 N8 C80 -170.0(7) . . . . ?
Ir2 N7 C77 C60 -12.4(10) . . . . ?
Ir2 N7 C77 C78 170.0(7) . . . . ?
Ir2 N10 N11 C103 -164.8(8) . . . . ?
Ir2 N10 C100 C83 -13.3(13) . . . . ?
Ir2 N10 C100 C101 167.6(9) . . . . ?
Ir2 C59 C60 C61 -171.8(8) . . . . ?
Ir2 C59 C60 C77 10.9(10) . . . . ?
Ir2 C59 C64 C63 169.4(7) . . . . ?
Ir2 C59 C64 C65 -12(2) . . . . ?
Ir2 C82 C83 C84 -164.3(9) . . . . ?
Ir2 C82 C83 C100 15.3(12) . . . . ?
Ir2 C82 C87 C86 164.7(8) . . . . ?
Ir2 C82 C87 C88 -12(2) . . . . ?
O3 C105 C106 C107 -0.2(19) . . . . ?
O3 C105 C106 C110 -178.3(11) . . . . ?
O3 C105 C116 F4 11.0(15) . . . . ?
O3 C105 C116 F5 -107.9(12) . . . . ?
O3 C105 C116 F6 133.3(12) . . . . ?
O4 C107 C108 C109 147.5(10) . . . . ?
O4 C107 C108 C112 -107.7(10) . . . . ?
O4 C107 C108 C115 16.5(15) . . . . ?
N7 N8 C80 C79 1.3(14) . . . . ?
N7 N8 C80 C81 178.4(9) . . . . ?
N7 C77 C78 C79 -0.4(15) . . . . ?
N8 N7 C77 C60 177.4(8) . . . . ?
N8 N7 C77 C78 -0.2(14) . . . . ?
N9 C63 C64 C59 -178.8(9) . . . . ?
N9 C63 C64 C65 1.9(12) . . . . ?
N10 N11 C103 C102 -3.0(17) . . . . ?
N10 N11 C103 C104 177.3(10) . . . . ?
N10 C100 C101 C102 -1.3(19) . . . . ?
N11 N10 C100 C83 -178.5(9) . . . . ?
N11 N10 C100 C101 2.4(17) . . . . ?
N12 C86 C87 C82 -177.1(9) . . . . ?
N12 C86 C87 C88 0.9(11) . . . . ?
N12 C95 C96 C97 178.5(11) . . . . ?
C59 C60 C61 C62 -0.5(15) . . . . ?
C59 C60 C77 N7 0.7(12) . . . . ?
C59 C60 C77 C78 178.0(10) . . . . ?
C59 C64 C65 C66 -4(2) . . . . ?
C59 C64 C65 C70 179.2(13) . . . . ?
C60 C59 C64 C63 -8.7(13) . . . . ?
C60 C59 C64 C65 170.3(13) . . . . ?
C60 C61 C62 C63 -2.4(14) . . . . ?
C60 C61 C62 C71 -176.5(13) . . . . ?
C60 C77 C78 C79 -177.7(10) . . . . ?
C61 C60 C77 N7 -176.8(8) . . . . ?
C61 C60 C77 C78 0.5(16) . . . . ?
C61 C62 C63 N9 -175.1(9) . . . . ?
C61 C62 C63 C64 -0.7(17) . . . . ?
C61 C62 C71 C72 -6(2) . . . . ?
C61 C62 C71 C76 173.8(14) . . . . ?
C62 C63 C64 C59 6.8(17) . . . . ?
C62 C63 C64 C65 -172.5(12) . . . . ?
C62 C71 C72 C73 178.3(12) . . . . ?
C62 C71 C76 N9 -0.3(12) . . . . ?
C62 C71 C76 C75 -176.9(10) . . . . ?
C63 N9 C70 C65 0.0(12) . . . . ?
C63 N9 C70 C69 -178.1(12) . . . . ?
C63 N9 C76 C71 1.0(12) . . . . ?
C63 N9 C76 C75 177.3(12) . . . . ?
C63 C62 C71 C72 179.5(12) . . . . ?
C63 C62 C71 C76 -0.6(12) . . . . ?
C63 C64 C65 C66 175.4(12) . . . . ?
C63 C64 C65 C70 -1.8(11) . . . . ?
C64 C59 C60 C61 6.7(14) . . . . ?
C64 C59 C60 C77 -170.6(9) . . . . ?
C64 C65 C66 C67 -174.8(12) . . . . ?
C64 C65 C70 N9 1.2(12) . . . . ?
C64 C65 C70 C69 179.5(10) . . . . ?
C65 C66 C67 C68 -5(2) . . . . ?
C66 C65 C70 N9 -176.5(10) . . . . ?
C66 C65 C70 C69 1.8(16) . . . . ?
C66 C67 C68 C69 3(2) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C68 C69 C70 N9 174.2(12) . . . . ?
C68 C69 C70 C65 -3.6(18) . . . . ?
C70 N9 C63 C62 174.3(9) . . . . ?
C70 N9 C63 C64 -1.2(12) . . . . ?
C70 N9 C76 C71 -172.0(14) . . . . ?
C70 N9 C76 C75 4(2) . . . . ?
C70 C65 C66 C67 2.2(17) . . . . ?
C71 C62 C63 N9 1.3(12) . . . . ?
C71 C62 C63 C64 175.7(11) . . . . ?
C71 C72 C73 C74 0(2) . . . . ?
C72 C71 C76 N9 179.7(10) . . . . ?
C72 C71 C76 C75 3.1(17) . . . . ?
C72 C73 C74 C75 -1(2) . . . . ?
C73 C74 C75 C76 2(2) . . . . ?
C74 C75 C76 N9 -178.9(12) . . . . ?
C74 C75 C76 C71 -3.1(18) . . . . ?
C76 N9 C63 C62 -1.5(13) . . . . ?
C76 N9 C63 C64 -177.0(9) . . . . ?
C76 N9 C70 C65 173.0(14) . . . . ?
C76 N9 C70 C69 -5(2) . . . . ?
C76 C71 C72 C73 -1.7(17) . . . . ?
C77 N7 N8 C80 -0.3(13) . . . . ?
C77 C60 C61 C62 176.6(9) . . . . ?
C77 C78 C79 C80 1.4(15) . . . . ?
C78 C79 C80 N8 -1.9(16) . . . . ?
C78 C79 C80 C81 -178.9(10) . . . . ?
C82 C83 C84 C85 -5.1(17) . . . . ?
C82 C83 C100 N10 -1.4(15) . . . . ?
C82 C83 C100 C101 177.6(12) . . . . ?
C82 C87 C88 C89 -7(2) . . . . ?
C82 C87 C88 C93 175.4(13) . . . . ?
C83 C82 C87 C86 -5.8(13) . . . . ?
C83 C82 C87 C88 177.4(12) . . . . ?
C83 C84 C85 C86 0.2(16) . . . . ?
C83 C84 C85 C94 177.0(13) . . . . ?
C83 C100 C101 C102 179.7(12) . . . . ?
C84 C83 C100 N10 178.3(10) . . . . ?
C84 C83 C100 C101 -2.7(19) . . . . ?
C84 C85 C86 N12 -179.9(10) . . . . ?
C84 C85 C86 C87 1.3(18) . . . . ?
C84 C85 C94 C95 -178.1(15) . . . . ?
C84 C85 C94 C99 0(3) . . . . ?
C85 C86 C87 C82 1.7(17) . . . . ?
C85 C86 C87 C88 179.7(12) . . . . ?
C85 C94 C95 N12 -0.3(12) . . . . ?
C85 C94 C95 C96 179.2(10) . . . . ?
C85 C94 C99 C98 -178.3(12) . . . . ?
C86 N12 C93 C88 -1.1(12) . . . . ?
C86 N12 C93 C92 -178.1(12) . . . . ?
C86 N12 C95 C94 1.5(11) . . . . ?
C86 N12 C95 C96 -177.9(11) . . . . ?
C86 C85 C94 C95 -1.1(12) . . . . ?
C86 C85 C94 C99 176.9(12) . . . . ?
C86 C87 C88 C89 175.9(11) . . . . ?
C86 C87 C88 C93 -1.6(11) . . . . ?
C87 C82 C83 C84 8.1(16) . . . . ?
C87 C82 C83 C100 -172.3(9) . . . . ?
C87 C88 C89 C90 -177.2(11) . . . . ?
C87 C88 C93 N12 1.7(11) . . . . ?
C87 C88 C93 C92 178.9(10) . . . . ?
C88 C89 C90 C91 -1.7(19) . . . . ?
C89 C88 C93 N12 -176.3(9) . . . . ?
C89 C88 C93 C92 0.9(16) . . . . ?
C89 C90 C91 C92 2(2) . . . . ?
C90 C91 C92 C93 -1(2) . . . . ?
C91 C92 C93 N12 176.3(12) . . . . ?
C91 C92 C93 C88 -0.3(18) . . . . ?
C93 N12 C86 C85 -179.0(10) . . . . ?
C93 N12 C86 C87 0.1(12) . . . . ?
C93 N12 C95 C94 175.6(14) . . . . ?
C93 N12 C95 C96 -4(2) . . . . ?
C93 C88 C89 C90 0.1(16) . . . . ?
C94 C85 C86 N12 2.2(13) . . . . ?
C94 C85 C86 C87 -176.6(11) . . . . ?
C94 C95 C96 C97 -0.8(16) . . . . ?
C95 N12 C86 C85 -2.4(13) . . . . ?
C95 N12 C86 C87 176.6(9) . . . . ?
C95 N12 C93 C88 -175.1(14) . . . . ?
C95 N12 C93 C92 8(2) . . . . ?
C95 C94 C99 C98 -0.5(17) . . . . ?
C95 C96 C97 C98 0.6(18) . . . . ?
C96 C97 C98 C99 0(2) . . . . ?
C97 C98 C99 C94 0.3(19) . . . . ?
C99 C94 C95 N12 -178.7(9) . . . . ?
C99 C94 C95 C96 0.8(16) . . . . ?
C100 N10 N11 C103 -0.3(15) . . . . ?
C100 C83 C84 C85 175.3(11) . . . . ?
C100 C101 C102 C103 -2(2) . . . . ?
C101 C102 C103 N11 4(2) . . . . ?
C101 C102 C103 C104 -176.4(13) . . . . ?
C105 C106 C107 O4 -0.1(19) . . . . ?
C105 C106 C107 C108 179.1(10) . . . . ?
C105 C106 C110 C109 -144.9(12) . . . . ?
C105 C106 C110 C111 106.1(13) . . . . ?
C106 C105 C116 F4 -171.3(11) . . . . ?
C106 C105 C116 F5 69.7(14) . . . . ?
C106 C105 C116 F6 -49.1(17) . . . . ?
C106 C107 C108 C109 -31.8(10) . . . . ?
C106 C107 C108 C112 73.0(10) . . . . ?
C106 C107 C108 C115 -162.8(10) . . . . ?
C106 C110 C111 C112 69.9(11) . . . . ?
C107 C106 C110 C109 36.7(10) . . . . ?
C107 C106 C110 C111 -72.3(11) . . . . ?
C107 C108 C109 C110 51.6(9) . . . . ?
C107 C108 C109 C113 168.5(11) . . . . ?
C107 C108 C109 C114 -66.9(12) . . . . ?
C107 C108 C112 C111 -70.8(11) . . . . ?
C108 C109 C110 C106 -53.7(9) . . . . ?
C108 C109 C110 C111 56.2(9) . . . . ?
C109 C108 C112 C111 32.7(11) . . . . ?
C109 C110 C111 C112 -36.7(12) . . . . ?
C110 C106 C107 O4 178.4(10) . . . . ?
C110 C106 C107 C108 -2.3(11) . . . . ?
C110 C111 C112 C108 1.5(12) . . . . ?
C112 C108 C109 C110 -53.2(9) . . . . ?
C112 C108 C109 C113 63.7(13) . . . . ?
C112 C108 C109 C114 -171.6(10) . . . . ?
C113 C109 C110 C106 -171.2(10) . . . . ?
C113 C109 C110 C111 -61.3(12) . . . . ?
C114 C109 C110 C106 65.6(12) . . . . ?
C114 C109 C110 C111 175.5(10) . . . . ?
C115 C108 C109 C110 177.9(11) . . . . ?
C115 C108 C109 C113 -65.2(15) . . . . ?
C115 C108 C109 C114 59.5(15) . . . . ?
C115 C108 C112 C111 165.6(11) . . . . ?
C116 C105 C106 C107 -177.4(10) . . . . ?
C116 C105 C106 C110 4.5(18) . . . . ?
C1 C2 C3 N3 176.7(10) . . . . ?
C1 C2 C3 C4 -0.6(17) . . . . ?
C1 C2 C18 C19 -176.0(14) . . . . ?
C1 C2 C18 C23 9(2) . . . . ?
C1 C6 C7 N1 2.3(14) . . . . ?
C1 C6 C7 C8 -174.0(12) . . . . ?
Ir1 C1 C2 C3 -165.6(8) . . . . ?
Ir1 C1 C2 C18 12(2) . . . . ?
Ir1 C1 C6 C5 166.9(9) . . . . ?
Ir1 C1 C6 C7 -17.4(12) . . . . ?
Ir1 N1 N2 C10 167.4(8) . . . . ?
Ir1 N1 C7 C6 14.5(12) . . . . ?
Ir1 N1 C7 C8 -168.8(9) . . . . ?
Ir1 O1 C47 C48 -0.6(15) . . . . ?
Ir1 O1 C47 C51 -179.3(8) . . . . ?
Ir1 O2 C57 C48 -10.5(16) . . . . ?
Ir1 O2 C57 C58 170.5(7) . . . . ?
Ir1 N4 N5 C39 170.3(7) . . . . ?
Ir1 N4 C36 C35 14.6(10) . . . . ?
Ir1 N4 C36 C37 -170.1(7) . . . . ?
Ir1 C24 C25 C26 -168.6(8) . . . . ?
Ir1 C24 C25 C41 13.7(19) . . . . ?
Ir1 C24 C35 C34 170.5(8) . . . . ?
Ir1 C24 C35 C36 -11.7(10) . . . . ?
N1 N2 C10 C9 0.6(17) . . . . ?
N1 N2 C10 C11 -176.7(10) . . . . ?
N1 C7 C8 C9 0.4(19) . . . . ?
O1 C47 C48 C49 -176.4(11) . . . . ?
O1 C47 C48 C57 8.5(18) . . . . ?
O1 C47 C51 C50 143.2(10) . . . . ?
O1 C47 C51 C52 -113.6(11) . . . . ?
O1 C47 C51 C54 15.4(17) . . . . ?
C2 C1 C6 C5 -5.6(16) . . . . ?
C2 C1 C6 C7 170.1(10) . . . . ?
C2 C3 N3 C13 -178.1(9) . . . . ?
C2 C3 N3 C19 1.1(13) . . . . ?
C2 C3 C4 C5 -3.5(18) . . . . ?
C2 C3 C4 C12 178.3(11) . . . . ?
C2 C18 C19 N3 -0.9(11) . . . . ?
C2 C18 C19 C20 -179.2(10) . . . . ?
C2 C18 C23 C22 175.8(12) . . . . ?
N2 N1 C7 C6 -178.1(9) . . . . ?
N2 N1 C7 C8 -1.4(16) . . . . ?
O2 C57 C58 F1 -121.5(11) . . . . ?
O2 C57 C58 F2 119.2(12) . . . . ?
O2 C57 C58 F3 -1.9(15) . . . . ?
C3 C2 C18 C19 1.4(11) . . . . ?
C3 C2 C18 C23 -173.3(12) . . . . ?
C3 N3 C13 C12 -0.5(12) . . . . ?
C3 N3 C13 C14 179.9(12) . . . . ?
C3 N3 C19 C18 -0.1(11) . . . . ?
C3 N3 C19 C20 178.1(11) . . . . ?
C3 C4 C5 C6 2.8(16) . . . . ?
C3 C4 C12 C13 -1.3(12) . . . . ?
C3 C4 C12 C17 178.1(12) . . . . ?
N3 C3 C4 C5 179.2(10) . . . . ?
N3 C3 C4 C12 1.0(12) . . . . ?
N3 C13 C14 C15 179.2(11) . . . . ?
N3 C19 C20 C21 -175.2(11) . . . . ?
C4 C3 N3 C13 -0.3(13) . . . . ?
C4 C3 N3 C19 178.9(9) . . . . ?
C4 C5 C6 C1 1.5(18) . . . . ?
C4 C5 C6 C7 -174.1(11) . . . . ?
C4 C12 C13 N3 1.1(12) . . . . ?
C4 C12 C13 C14 -179.2(10) . . . . ?
C4 C12 C17 C16 179.2(11) . . . . ?
N4 N5 C39 C38 -1.3(15) . . . . ?
N4 N5 C39 C40 -179.9(9) . . . . ?
N4 C36 C37 C38 0.1(15) . . . . ?
C5 C4 C12 C13 -178.5(15) . . . . ?
C5 C4 C12 C17 1(3) . . . . ?
C5 C6 C7 N1 178.3(10) . . . . ?
C5 C6 C7 C8 2.0(19) . . . . ?
N5 N4 C36 C35 -177.5(8) . . . . ?
N5 N4 C36 C37 -2.2(14) . . . . ?
C6 C1 C2 C3 4.8(14) . . . . ?
C6 C1 C2 C18 -177.9(13) . . . . ?
C6 C7 C8 C9 176.6(13) . . . . ?
N6 C26 C27 C28 0.4(13) . . . . ?
N6 C26 C27 C34 174.7(10) . . . . ?
N6 C42 C43 C44 -176.2(11) . . . . ?
C7 N1 N2 C10 0.9(15) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 N2 -1.6(19) . . . . ?
C8 C9 C10 C11 175.6(13) . . . . ?
C12 C4 C5 C6 179.9(14) . . . . ?
C12 C13 C14 C15 -0.4(16) . . . . ?
C13 N3 C19 C18 178.7(13) . . . . ?
C13 N3 C19 C20 -3(2) . . . . ?
C13 C12 C17 C16 -1.5(16) . . . . ?
C13 C14 C15 C16 -0.4(18) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C12 0.8(18) . . . . ?
C17 C12 C13 N3 -178.3(10) . . . . ?
C17 C12 C13 C14 1.3(16) . . . . ?
C18 C2 C3 N3 -1.6(12) . . . . ?
C18 C2 C3 C4 -178.9(11) . . . . ?
C18 C19 C20 C21 2.7(17) . . . . ?
C19 N3 C13 C12 -179.3(13) . . . . ?
C19 N3 C13 C14 1(2) . . . . ?
C19 C18 C23 C22 1.5(17) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C21 C22 C23 C18 1(2) . . . . ?
C23 C18 C19 N3 174.8(9) . . . . ?
C23 C18 C19 C20 -3.5(15) . . . . ?
C24 C25 C26 N6 179.7(9) . . . . ?
C24 C25 C26 C27 -4.0(17) . . . . ?
C24 C25 C41 C42 178.8(12) . . . . ?
C24 C25 C41 C46 6(2) . . . . ?
C24 C35 C36 N4 -1.7(12) . . . . ?
C24 C35 C36 C37 -176.4(10) . . . . ?
C25 C24 C35 C34 -6.2(14) . . . . ?
C25 C24 C35 C36 171.6(8) . . . . ?
C25 C26 C27 C28 -175.8(11) . . . . ?
C25 C26 C27 C34 -1.5(18) . . . . ?
C25 C41 C42 N6 0.2(11) . . . . ?
C25 C41 C42 C43 -177.4(11) . . . . ?
C25 C41 C46 C45 175.0(13) . . . . ?
C26 N6 C33 C28 1.2(12) . . . . ?
C26 N6 C33 C32 179.5(12) . . . . ?
C26 N6 C42 C41 -1.2(12) . . . . ?
C26 N6 C42 C43 176.2(12) . . . . ?
C26 C25 C41 C42 0.9(11) . . . . ?
C26 C25 C41 C46 -171.7(13) . . . . ?
C26 C27 C28 C29 179.4(12) . . . . ?
C26 C27 C28 C33 0.4(12) . . . . ?
C26 C27 C34 C35 3.1(15) . . . . ?
C27 C28 C29 C30 -179.1(13) . . . . ?
C27 C28 C33 N6 -1.0(12) . . . . ?
C27 C28 C33 C32 -179.3(11) . . . . ?
C27 C34 C35 C24 0.7(15) . . . . ?
C27 C34 C35 C36 -177.0(10) . . . . ?
C28 C27 C34 C35 174.1(13) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C28 C33 N6 179.8(10) . . . . ?
C29 C28 C33 C32 1.5(17) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C31 C32 C33 N6 179.7(11) . . . . ?
C31 C32 C33 C28 -2.3(18) . . . . ?
C33 N6 C26 C25 176.0(9) . . . . ?
C33 N6 C26 C27 -1.0(13) . . . . ?
C33 N6 C42 C41 -171.3(14) . . . . ?
C33 N6 C42 C43 6(2) . . . . ?
C33 C28 C29 C30 -0.2(18) . . . . ?
C34 C27 C28 C29 8(2) . . . . ?
C34 C27 C28 C33 -171.1(14) . . . . ?
C34 C35 C36 N4 176.2(8) . . . . ?
C34 C35 C36 C37 1.5(16) . . . . ?
C35 C24 C25 C26 7.2(12) . . . . ?
C35 C24 C25 C41 -170.5(12) . . . . ?
C35 C36 C37 C38 174.6(10) . . . . ?
C36 N4 N5 C39 2.7(13) . . . . ?
C36 C37 C38 C39 1.2(16) . . . . ?
C37 C38 C39 N5 -0.6(16) . . . . ?
C37 C38 C39 C40 178.0(11) . . . . ?
C41 C25 C26 N6 -1.8(12) . . . . ?
C41 C25 C26 C27 174.5(12) . . . . ?
C41 C42 C43 C44 0.8(18) . . . . ?
C42 N6 C26 C25 1.9(13) . . . . ?
C42 N6 C26 C27 -175.1(9) . . . . ?
C42 N6 C33 C28 171.5(14) . . . . ?
C42 N6 C33 C32 -10(2) . . . . ?
C42 C41 C46 C45 2.9(18) . . . . ?
C42 C43 C44 C45 1.8(19) . . . . ?
C43 C44 C45 C46 -2(2) . . . . ?
C44 C45 C46 C41 0(2) . . . . ?
C46 C41 C42 N6 174.4(10) . . . . ?
C46 C41 C42 C43 -3.1(17) . . . . ?
C47 C48 C49 C50 32.1(11) . . . . ?
C47 C48 C49 C53 -75.1(11) . . . . ?
C47 C48 C57 O2 -2(2) . . . . ?
C47 C48 C57 C58 177.3(10) . . . . ?
C47 C51 C52 C53 -70.7(12) . . . . ?
C48 C47 C51 C50 -35.8(12) . . . . ?
C48 C47 C51 C52 67.4(11) . . . . ?
C48 C47 C51 C54 -163.6(12) . . . . ?
C48 C49 C50 C51 -51.7(11) . . . . ?
C48 C49 C50 C55 -170.1(13) . . . . ?
C48 C49 C50 C56 64.9(12) . . . . ?
C48 C49 C53 C52 67.5(12) . . . . ?
C48 C57 C58 F1 59.3(15) . . . . ?
C48 C57 C58 F2 -60.0(15) . . . . ?
C48 C57 C58 F3 179.0(11) . . . . ?
C49 C48 C57 O2 -175.4(11) . . . . ?
C49 C48 C57 C58 3.6(18) . . . . ?
C49 C50 C51 C47 52.2(11) . . . . ?
C49 C50 C51 C52 -52.4(11) . . . . ?
C49 C50 C51 C54 178.8(12) . . . . ?
C50 C49 C53 C52 -38.2(12) . . . . ?
C50 C51 C52 C53 31.2(13) . . . . ?
C51 C47 C48 C49 2.5(12) . . . . ?
C51 C47 C48 C57 -172.6(11) . . . . ?
C51 C52 C53 C49 3.8(13) . . . . ?
C53 C49 C50 C51 57.2(11) . . . . ?
C53 C49 C50 C55 -61.1(15) . . . . ?
C53 C49 C50 C56 173.8(11) . . . . ?
C54 C51 C52 C53 160.7(12) . . . . ?
C55 C50 C51 C47 171.2(13) . . . . ?
C55 C50 C51 C52 66.6(15) . . . . ?
C55 C50 C51 C54 -62.2(18) . . . . ?
C56 C50 C51 C47 -63.5(13) . . . . ?
C56 C50 C51 C52 -168.0(11) . . . . ?
C56 C50 C51 C54 63.2(15) . . . . ?
C57 C48 C49 C50 -153.1(12) . . . . ?
C57 C48 C49 C53 99.7(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive
_exptl_crystal_preparation       Luminescent
