# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2431327'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla la Mancha
Spain
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;

_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'3(C48 H28 Ir N8), 3(F6 P), 0.75(C H2 Cl2), H2 O, 0.25(C2 H6 O)'
_chemical_formula_sum            'C145.25 H89 Cl1.50 F18 Ir3 N24 O1.25 P3'
_chemical_formula_weight         3255.08
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.672(14)
_cell_length_b                   20.536(12)
_cell_length_c                   21.434(15)
_cell_angle_alpha                103.13(2)
_cell_angle_beta                 105.29(2)
_cell_angle_gamma                113.322(19)
_cell_volume                     7112(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      20.927
_cell_measurement_theta_min      2.780
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0730 before and 0.0640 after correction.
The Ratio of minimum to maximum transmission is 0.8851.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1436
_diffrn_reflns_av_unetI/netI     0.1495
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            124393
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.215
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'X8 APEX II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11417
_reflns_number_total             24178
_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       ?
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1958
_refine_ls_number_reflns         24178
_refine_ls_number_restraints     2364
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.015
_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)+(0.0918P)²+8.1327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1997
_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, All O(H,H) groups
2. Restrained distances
 C1E-Cl1E
 1.75 with sigma of 0.02
 C1E-Cl2E
 1.75 with sigma of 0.02
 Cl1F-Cl2F
 2.85 with sigma of 0.02
 C1F-Cl1F
 1.75 with sigma of 0.02
 C1F-Cl2F
 1.75 with sigma of 0.02
 C1G-Cl1G
 1.75 with sigma of 0.02
 Cl1G-Cl2G
 2.85 with sigma of 0.02
 C1G-Cl2G
 1.75 with sigma of 0.02
 O5-H5
 1.42 with sigma of 0.02
 H5-C1
 1.51 with sigma of 0.02
 O5-C1
 2.37 with sigma of 0.04
3. Restrained planarity
 C22C, C23C, N3C, N4C, C24C, C25C
 with sigma of 0.1
 N4D, N5D, C22D, C23D
 with sigma of 0.1
4. Rigid bond restraints
 N6C, C30C, C31C, C32C, C33C, C34C, C35C, C36C, C37C, C38C, C39C, C40C, C41C,
 C42C, N7C, N8C, C43C, C44C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O5 \\sim H5 \\sim C1: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
Uanis(C1F) \\sim Ueq, Uanis(C9D) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{P1A, F1A, F2A, F3A, F4A, F5A, F6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P1D, F1D, F2D, F3D, F4D, F5D, F6D}
{P1A, F1A, F2A, F3A, F4A, F5A, F6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P1C, F1C, F2C, F3C, F4C, F5C, F6C}
{N1C, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C, C9C, C10C} sigma for 1-2: 0.02,
1-3: 0.04
as in
{N1D, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8D, C9D, C10D}
8. Others
 Fixed Sof: N1C(0.5) C1C(0.5) H1C(0.5) C2C(0.5) H2C(0.5) C3C(0.5) H3C(0.5)
 C4C(0.5) H4C(0.5) C5C(0.5) C6C(0.5) C7C(0.5) H7C(0.5) C8C(0.5) H8C(0.5)
 C9C(0.5) H9C(0.5) C10C(0.5) H10C(0.5) N2C(0.5) N3C(0.5) C11C(0.5) H11C(0.5)
 C12C(0.5) H12C(0.5) C13C(0.5) H13C(0.5) C22C(0.5) N5C(0.5) C25C(0.5) C24C(0.5)
 N4C(0.5) C23C(0.5) C14C(0.5) C15C(0.5) C26C(0.5) H26C(0.5) C27C(0.5) H27C(0.5)
 C28C(0.5) H28C(0.5) C29C(0.5) H29C(0.5) N1D(0.5) C1D(0.5) H1D(0.5) C2D(0.5)
 H2D(0.5) C3D(0.5) H3D(0.5) C4D(0.5) H4D(0.5) C5D(0.5) C6D(0.5) C7D(0.5)
 H7D(0.5) C8D(0.5) H8D(0.5) C9D(0.5) H9D(0.5) C10D(0.5) H10D(0.5) N2D(0.5)
 N3D(0.5) C11D(0.5) H11D(0.5) C12D(0.5) H12D(0.5) C13D(0.5) H13D(0.5) C14D(0.5)
 C15D(0.5) N4D(0.5) N5D(0.5) C22D(0.5) C23D(0.5) C24D(0.5) C25D(0.5) C26D(0.5)
 H26D(0.5) C27D(0.5) H27D(0.5) C28D(0.5) H28D(0.5) C29D(0.5) H29D(0.5) P1C(0.5)
 F1C(0.5) F2C(0.5) F3C(0.5) F4C(0.5) F5C(0.5) F6C(0.5) P1D(0.5) F1D(0.5)
 F2D(0.5) F3D(0.5) F4D(0.5) F5D(0.5) F6D(0.5) C1E(0.25) H1EA(0.25) H1EB(0.25)
 Cl1E(0.25) Cl2E(0.25) C1F(0.25) H1FA(0.25) H1FB(0.25) Cl1F(0.25) Cl2F(0.25)
 C1G(0.25) H1GA(0.25) H1GB(0.25) Cl1G(0.25) Cl2G(0.25) O2(0.25) H2E(0.25)
 H2F(0.25) O3(0.5) H3E(0.5) H3F(0.5) O1(0.25) H1G(0.25) H1H(0.25) O5(0.25)
 H5(0.25) C1(0.25) C4(0.25) H1E(0.25) H1F(0.25) H4E(0.25) H4F(0.25) H4G(0.25)
9.a Everything fixed:
 C41C, C42C, F2A, O2, H2E, H2F, O3, H3E, H3F, O1, H1G, H1H, O5, H5, C1, C4,
 H1E, H1F, H4E, H4F, H4G
9.b Secondary CH2 refined with riding coordinates:
 C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1G(H1GA,H1GB)
9.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C8A(H8A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A), C18A(H18A), C19A(H19A),
 C20A(H20A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C37A(H37A), C38A(H38A), C39A(H39A), C45A(H45A),
 C46A(H46A), C47A(H47A), C48A(H48A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B),
 C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C13B(H13B),
 C18B(H18B), C19B(H19B), C20B(H20B), C26B(H26B), C27B(H27B), C28B(H28B),
 C29B(H29B), C30B(H30B), C31B(H31B), C32B(H32B), C37B(H37B), C38B(H38B),
 C39B(H39B), C45B(H45B), C46B(H46B), C47B(H47B), C48B(H48B), C1C(H1C), C2C(H2C),
  C3C(H3C), C4C(H4C), C7C(H7C), C8C(H8C), C9C(H9C), C10C(H10C), C11C(H11C),
 C12C(H12C), C13C(H13C), C18C(H18C), C19C(H19C), C20C(H20C), C26C(H26C),
 C27C(H27C), C28C(H28C), C29C(H29C), C30C(H30C), C31C(H31C), C32C(H32C),
 C37C(H37C), C38C(H38C), C39C(H39C), C45C(H45C), C46C(H46C), C47C(H47C),
 C48C(H48C), C1D(H1D), C2D(H2D), C3D(H3D), C4D(H4D), C7D(H7D), C8D(H8D),
 C9D(H9D), C10D(H10D), C11D(H11D), C12D(H12D), C13D(H13D), C26D(H26D),
 C27D(H27D), C28D(H28D), C29D(H29D)
9.d Fitted hexagon refined as free rotating group:
 N1C(C1C,C2C,C3C,C4C,C5C), C6C(C7C,C8C,C9C,C10C,N2C), C22C(N5C,C25C,C24C,N4C,
 C23C), N6C(C30C,C31C,C32C,C33C,C34C), C35C(C36C,C37C,C38C,C39C,C40C),
 C43C(C44C,C45C,C46C,C47C,C48C), N1D(C1D,C2D,C3D,C4D,C5D), C6D(C7D,C8D,C9D,C10D,
 N2D), N3D(C11D,C12D,C13D,C14D,C15D), C24D(C25D,C26D,C27D,C28D,C29D)
;
_atom_sites_solution_hydrogens   mixed
_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
Ir1A Ir 0.11297(3) 0.35381(3) 0.47168(2) 0.05874(17) Uani 1 1 d . U . . .
N1A N -0.0097(6) 0.2952(6) 0.3956(5) 0.072(3) Uani 1 1 d . U . . .
N2A N 0.1165(7) 0.4136(6) 0.3997(5) 0.067(2) Uani 1 1 d . U . . .
N3A N 0.0995(6) 0.4307(5) 0.5413(5) 0.063(2) Uani 1 1 d . U . . .
N4A N 0.2454(7) 0.6425(6) 0.7606(6) 0.081(3) Uani 1 1 d . U . . .
N5A N 0.3886(6) 0.6370(5) 0.7664(5) 0.067(3) Uani 1 1 d . U . . .
N6A N 0.1326(5) 0.2738(5) 0.4137(5) 0.056(2) Uani 1 1 d . U . . .
N7A N 0.1101(7) 0.0481(7) 0.5245(6) 0.086(3) Uani 1 1 d . U . . .
N8A N 0.1331(7) 0.0369(6) 0.3978(6) 0.081(3) Uani 1 1 d . U . . .
C1A C -0.0707(9) 0.2384(8) 0.3976(8) 0.089(4) Uani 1 1 d . U . . .
H1A H -0.0614 0.2215 0.4352 0.107 Uiso 1 1 calc R U . . .
C2A C -0.1486(9) 0.2025(9) 0.3459(9) 0.106(5) Uani 1 1 d . U . . .
H2A H -0.1910 0.1606 0.3478 0.127 Uiso 1 1 calc R U . . .
C3A C -0.1634(10) 0.2270(9) 0.2939(9) 0.106(5) Uani 1 1 d . U . . .
H3A H -0.2164 0.2043 0.2595 0.128 Uiso 1 1 calc R U . . .
C4A C -0.1005(9) 0.2855(8) 0.2911(7) 0.091(4) Uani 1 1 d . U . . .
H4A H -0.1106 0.3018 0.2532 0.109 Uiso 1 1 calc R U . . .
C5A C -0.0218(8) 0.3223(7) 0.3418(6) 0.068(3) Uani 1 1 d . U . . .
C6A C 0.0486(8) 0.3877(7) 0.3446(6) 0.064(3) Uani 1 1 d . U . . .
C7A C 0.0442(10) 0.4190(8) 0.2935(7) 0.081(4) Uani 1 1 d . U . . .
H7A H -0.0051 0.3992 0.2549 0.097 Uiso 1 1 calc R U . . .
C8A C 0.1133(11) 0.4792(9) 0.3009(8) 0.093(4) Uani 1 1 d . U . . .
H8A H 0.1122 0.5008 0.2661 0.112 Uiso 1 1 calc R U . . .
C9A C 0.1857(10) 0.5099(8) 0.3589(8) 0.092(4) Uani 1 1 d . U . . .
H9A H 0.2334 0.5529 0.3650 0.110 Uiso 1 1 calc R U . . .
C10A C 0.1843(9) 0.4749(8) 0.4060(7) 0.077(3) Uani 1 1 d . U . . .
H10A H 0.2329 0.4941 0.4453 0.092 Uiso 1 1 calc R U . . .
C11A C 0.0293(8) 0.4282(8) 0.5376(7) 0.080(4) Uani 1 1 d . U . . .
H11A H -0.0183 0.3909 0.4979 0.095 Uiso 1 1 calc R U . . .
C12A C 0.0228(9) 0.4776(8) 0.5889(7) 0.093(5) Uani 1 1 d . U . . .
H12A H -0.0277 0.4739 0.5859 0.111 Uiso 1 1 calc R U . . .
C13A C 0.0944(9) 0.5328(8) 0.6451(7) 0.080(4) Uani 1 1 d . U . . .
H13A H 0.0928 0.5685 0.6809 0.097 Uiso 1 1 calc R U . . .
C14A C 0.1673(8) 0.5369(7) 0.6501(7) 0.066(3) Uani 1 1 d . U . . .
C15A C 0.1682(7) 0.4840(6) 0.5974(6) 0.060(3) Uani 1 1 d . U . . .
C16A C 0.2393(7) 0.4793(6) 0.5978(6) 0.057(3) Uani 1 1 d . U . . .
C17A C 0.2301(7) 0.4201(6) 0.5414(6) 0.057(3) Uani 1 1 d . U . . .
C18A C 0.2990(8) 0.4181(7) 0.5409(6) 0.069(3) Uani 1 1 d . U . . .
H18A H 0.2948 0.3793 0.5037 0.083 Uiso 1 1 calc R U . . .
C19A C 0.3752(8) 0.4715(7) 0.5935(7) 0.079(4) Uani 1 1 d . U . . .
H19A H 0.4217 0.4695 0.5905 0.095 Uiso 1 1 calc R U . . .
C20A C 0.3834(8) 0.5272(7) 0.6496(6) 0.071(3) Uani 1 1 d . U . . .
H20A H 0.4349 0.5621 0.6860 0.085 Uiso 1 1 calc R U . . .
C21A C 0.3142(7) 0.5316(6) 0.6525(6) 0.055(3) Uani 1 1 d . U . . .
C22A C 0.3178(8) 0.5896(6) 0.7105(6) 0.061(3) Uani 1 1 d . U . . .
C23A C 0.2443(8) 0.5911(7) 0.7081(7) 0.068(3) Uani 1 1 d . U . . .
C24A C 0.3169(9) 0.6936(7) 0.8138(7) 0.074(3) Uani 1 1 d . U . . .
C25A C 0.3892(9) 0.6887(7) 0.8195(6) 0.067(3) Uani 1 1 d . U . . .
C26A C 0.4611(9) 0.7395(7) 0.8774(6) 0.075(3) Uani 1 1 d . U . . .
H26A H 0.5090 0.7369 0.8808 0.091 Uiso 1 1 calc R U . . .
C27A C 0.4618(10) 0.7927(7) 0.9288(7) 0.086(4) Uani 1 1 d . U . . .
H27A H 0.5110 0.8272 0.9680 0.104 Uiso 1 1 calc R U . . .
C28A C 0.3925(10) 0.7985(8) 0.9263(8) 0.094(4) Uani 1 1 d . U . . .
H28A H 0.3953 0.8366 0.9632 0.112 Uiso 1 1 calc R U . . .
C29A C 0.3204(10) 0.7488(7) 0.8703(7) 0.088(4) Uani 1 1 d . U . . .
H29A H 0.2729 0.7513 0.8693 0.105 Uiso 1 1 calc R U . . .
C30A C 0.1473(7) 0.2716(7) 0.3561(6) 0.058(3) Uani 1 1 d . U . . .
H30A H 0.1511 0.3114 0.3393 0.070 Uiso 1 1 calc R U . . .
C31A C 0.1575(7) 0.2121(7) 0.3197(6) 0.066(3) Uani 1 1 d . U . . .
H31A H 0.1687 0.2123 0.2792 0.080 Uiso 1 1 calc R U . . .
C32A C 0.1511(7) 0.1541(7) 0.3431(6) 0.067(3) Uani 1 1 d . U . . .
H32A H 0.1564 0.1129 0.3183 0.081 Uiso 1 1 calc R U . . .
C33A C 0.1366(7) 0.1558(6) 0.4038(6) 0.060(3) Uani 1 1 d . U . . .
C34A C 0.1280(7) 0.2167(6) 0.4387(6) 0.055(3) Uani 1 1 d . U . . .
C35A C 0.1114(7) 0.2223(7) 0.5009(6) 0.057(3) Uani 1 1 d . U . . .
C36A C 0.1006(7) 0.2850(7) 0.5267(6) 0.062(3) Uani 1 1 d . U . . .
C37A C 0.0833(7) 0.2894(8) 0.5881(6) 0.075(3) Uani 1 1 d . U . . .
H37A H 0.0731 0.3292 0.6076 0.090 Uiso 1 1 calc R U . . .
C38A C 0.0811(8) 0.2362(8) 0.6202(7) 0.085(4) Uani 1 1 d . U . . .
H38A H 0.0731 0.2431 0.6625 0.102 Uiso 1 1 calc R U . . .
C39A C 0.0902(8) 0.1751(8) 0.5921(7) 0.081(4) Uani 1 1 d . U . . .
H39A H 0.0859 0.1386 0.6134 0.097 Uiso 1 1 calc R U . . .
C40A C 0.1061(7) 0.1664(7) 0.5306(6) 0.066(3) Uani 1 1 d . U . . .
C41A C 0.1150(7) 0.1016(7) 0.4953(7) 0.068(3) Uani 1 1 d . U . . .
C42A C 0.1277(7) 0.0961(7) 0.4327(7) 0.068(3) Uani 1 1 d . U . . .
C43A C 0.1291(9) -0.0161(8) 0.4265(8) 0.087(4) Uani 1 1 d . U . . .
C44A C 0.1190(8) -0.0103(8) 0.4911(8) 0.085(4) Uani 1 1 d . U . . .
C45A C 0.1208(9) -0.0639(9) 0.5207(9) 0.101(4) Uani 1 1 d . U . . .
H45A H 0.1173 -0.0586 0.5648 0.121 Uiso 1 1 calc R U . . .
C46A C 0.1274(10) -0.1233(9) 0.4861(10) 0.116(5) Uani 1 1 d . U . . .
H46A H 0.1293 -0.1592 0.5067 0.139 Uiso 1 1 calc R U . . .
C47A C 0.1316(12) -0.1335(10) 0.4199(11) 0.131(6) Uani 1 1 d . U . . .
H47A H 0.1344 -0.1769 0.3963 0.157 Uiso 1 1 calc R U . . .
C48A C 0.1315(9) -0.0824(8) 0.3898(9) 0.104(5) Uani 1 1 d . U . . .
H48A H 0.1331 -0.0903 0.3449 0.124 Uiso 1 1 calc R U . . .
Ir1B Ir 0.42204(3) 0.59601(3) 0.20261(3) 0.06336(18) Uani 1 1 d . U . . .
N1B N 0.4609(6) 0.6849(6) 0.1623(6) 0.074(3) Uani 1 1 d . U . . .
N2B N 0.4298(7) 0.6902(6) 0.2782(6) 0.080(3) Uani 1 1 d . U . . .
N3B N 0.2999(6) 0.5562(5) 0.1517(5) 0.070(3) Uani 1 1 d . U . . .
N4B N 0.0402(6) 0.3615(5) 0.1163(5) 0.062(2) Uani 1 1 d . U . . .
N5B N 0.1180(6) 0.3067(5) 0.2057(4) 0.054(2) Uani 1 1 d . U . . .
N6B N 0.5404(6) 0.6209(5) 0.2515(5) 0.062(2) Uani 1 1 d . U . . .
N7B N 0.6187(7) 0.4378(6) 0.0846(6) 0.078(3) Uani 1 1 d . U . . .
N8B N 0.7389(7) 0.5513(6) 0.2153(6) 0.081(3) Uani 1 1 d . U . . .
C1B C 0.4732(8) 0.6744(8) 0.1015(8) 0.086(4) Uani 1 1 d . U . . .
H1B H 0.4648 0.6258 0.0755 0.103 Uiso 1 1 calc R U . . .
C2B C 0.4976(9) 0.7333(9) 0.0773(8) 0.104(5) Uani 1 1 d . U . . .
H2B H 0.5049 0.7261 0.0346 0.125 Uiso 1 1 calc R U . . .
C3B C 0.5107(9) 0.8026(9) 0.1182(9) 0.105(5) Uani 1 1 d . U . . .
H3B H 0.5272 0.8439 0.1026 0.126 Uiso 1 1 calc R U . . .
C4B C 0.5013(9) 0.8154(8) 0.1793(8) 0.095(4) Uani 1 1 d . U . . .
H4B H 0.5126 0.8646 0.2070 0.114 Uiso 1 1 calc R U . . .
C5B C 0.4739(8) 0.7520(8) 0.2001(8) 0.082(4) Uani 1 1 d . U . . .
C6B C 0.4575(8) 0.7574(7) 0.2632(8) 0.081(4) Uani 1 1 d . U . . .
C7B C 0.4659(11) 0.8226(9) 0.3111(9) 0.116(5) Uani 1 1 d . U . . .
H7B H 0.4855 0.8697 0.3043 0.139 Uiso 1 1 calc R U . . .
C8B C 0.4456(11) 0.8186(10) 0.3685(10) 0.125(6) Uani 1 1 d . U . . .
H8B H 0.4493 0.8629 0.3985 0.150 Uiso 1 1 calc R U . . .
C9B C 0.4207(12) 0.7542(10) 0.3833(10) 0.137(7) Uani 1 1 d . U . . .
H9B H 0.4070 0.7521 0.4224 0.164 Uiso 1 1 calc R U . . .
C10B C 0.4167(10) 0.6909(9) 0.3370(8) 0.102(5) Uani 1 1 d . U . . .
H10B H 0.4041 0.6462 0.3477 0.122 Uiso 1 1 calc R U . . .
C11B C 0.2648(9) 0.5834(8) 0.1073(7) 0.087(4) Uani 1 1 d . U . . .
H11B H 0.2981 0.6262 0.0993 0.104 Uiso 1 1 calc R U . . .
C12B C 0.1816(9) 0.5493(9) 0.0738(9) 0.107(6) Uani 1 1 d . U . . .
H12B H 0.1590 0.5694 0.0436 0.129 Uiso 1 1 calc R U . . .
C13B C 0.1318(8) 0.4874(8) 0.0837(7) 0.082(4) Uani 1 1 d . U . . .
H13B H 0.0750 0.4635 0.0598 0.099 Uiso 1 1 calc R U . . .
C14B C 0.1666(7) 0.4596(6) 0.1304(6) 0.062(3) Uani 1 1 d . U . . .
C15B C 0.2509(7) 0.4954(6) 0.1629(6) 0.055(3) Uani 1 1 d . U . . .
C16B C 0.2918(7) 0.4718(6) 0.2123(6) 0.052(3) Uani 1 1 d . U . . .
C17B C 0.3773(7) 0.5147(6) 0.2428(6) 0.055(3) Uani 1 1 d . U . . .
C18B C 0.4189(7) 0.4969(6) 0.2954(6) 0.063(3) Uani 1 1 d . U . . .
H18B H 0.4760 0.5256 0.3182 0.076 Uiso 1 1 calc R U . . .
C19B C 0.3763(8) 0.4382(7) 0.3132(7) 0.069(3) Uani 1 1 d . U . . .
H19B H 0.4052 0.4266 0.3480 0.083 Uiso 1 1 calc R U . . .
C20B C 0.2925(7) 0.3948(6) 0.2825(6) 0.060(3) Uani 1 1 d . U . . .
H20B H 0.2657 0.3546 0.2966 0.072 Uiso 1 1 calc R U . . .
C21B C 0.2474(7) 0.4104(6) 0.2304(6) 0.051(3) Uani 1 1 d . U . . .
C22B C 0.1602(7) 0.3693(6) 0.1931(6) 0.050(2) Uani 1 1 d . U . . .
C23B C 0.1195(7) 0.3934(6) 0.1451(6) 0.055(3) Uani 1 1 d . U . . .
C24B C -0.0041(7) 0.2993(6) 0.1279(6) 0.059(3) Uani 1 1 d . U . . .
C25B C 0.0349(7) 0.2704(6) 0.1721(6) 0.055(3) Uani 1 1 d . U . . .
C26B C -0.0124(8) 0.2027(7) 0.1820(7) 0.073(3) Uani 1 1 d . U . . .
H26B H 0.0129 0.1823 0.2099 0.087 Uiso 1 1 calc R U . . .
C27B C -0.0956(8) 0.1678(7) 0.1501(7) 0.079(4) Uani 1 1 d . U . . .
H27B H -0.1277 0.1226 0.1558 0.095 Uiso 1 1 calc R U . . .
C28B C -0.1339(8) 0.1991(7) 0.1086(7) 0.076(4) Uani 1 1 d . U . . .
H28B H -0.1911 0.1749 0.0883 0.092 Uiso 1 1 calc R U . . .
C29B C -0.0902(8) 0.2628(7) 0.0976(7) 0.075(3) Uani 1 1 d . U . . .
H29B H -0.1167 0.2827 0.0700 0.090 Uiso 1 1 calc R U . . .
C30B C 0.5945(8) 0.6756(7) 0.3150(7) 0.073(3) Uani 1 1 d . U . . .
H30B H 0.5790 0.7069 0.3412 0.087 Uiso 1 1 calc R U . . .
C31B C 0.6732(9) 0.6868(8) 0.3425(8) 0.088(4) Uani 1 1 d . U . . .
H31B H 0.7101 0.7248 0.3873 0.106 Uiso 1 1 calc R U . . .
C32B C 0.6975(8) 0.6428(8) 0.3047(7) 0.079(4) Uani 1 1 d . U . . .
H32B H 0.7506 0.6501 0.3234 0.095 Uiso 1 1 calc R U . . .
C33B C 0.6423(7) 0.5871(7) 0.2383(6) 0.062(3) Uani 1 1 d . U . . .
C34B C 0.5639(7) 0.5774(6) 0.2134(6) 0.057(3) Uani 1 1 d . U . . .
C35B C 0.5035(7) 0.5220(6) 0.1481(6) 0.060(3) Uani 1 1 d . U . . .
C36B C 0.4268(7) 0.5200(7) 0.1299(6) 0.064(3) Uani 1 1 d . U . . .
C37B C 0.3679(8) 0.4666(7) 0.0639(7) 0.075(3) Uani 1 1 d . U . . .
H37B H 0.3159 0.4627 0.0498 0.090 Uiso 1 1 calc R U . . .
C38B C 0.3832(9) 0.4188(8) 0.0179(7) 0.083(4) Uani 1 1 d . U . . .
H38B H 0.3416 0.3840 -0.0265 0.100 Uiso 1 1 calc R U . . .
C39B C 0.4579(8) 0.4212(7) 0.0358(7) 0.079(4) Uani 1 1 d . U . . .
H39B H 0.4674 0.3886 0.0042 0.095 Uiso 1 1 calc R U . . .
C40B C 0.5203(8) 0.4744(7) 0.1034(7) 0.065(3) Uani 1 1 d . U . . .
C41B C 0.6021(8) 0.4814(7) 0.1267(7) 0.068(3) Uani 1 1 d . U . . .
C42B C 0.6627(8) 0.5391(7) 0.1923(7) 0.067(3) Uani 1 1 d . U . . .
C43B C 0.7549(9) 0.5060(8) 0.1717(8) 0.084(4) Uani 1 1 d . U . . .
C44B C 0.6942(9) 0.4490(8) 0.1073(8) 0.080(3) Uani 1 1 d . U . . .
C45B C 0.7152(10) 0.4002(9) 0.0664(8) 0.090(4) Uani 1 1 d . U . . .
H45B H 0.6752 0.3599 0.0236 0.108 Uiso 1 1 calc R U . . .
C46B C 0.7932(11) 0.4110(10) 0.0885(9) 0.109(5) Uani 1 1 d . U . . .
H46B H 0.8060 0.3788 0.0601 0.131 Uiso 1 1 calc R U . . .
C47B C 0.8532(11) 0.4686(10) 0.1519(10) 0.114(5) Uani 1 1 d . U . . .
H47B H 0.9060 0.4745 0.1663 0.137 Uiso 1 1 calc R U . . .
C48B C 0.8366(10) 0.5169(10) 0.1936(9) 0.111(5) Uani 1 1 d . U . . .
H48B H 0.8778 0.5568 0.2361 0.133 Uiso 1 1 calc R U . . .
Ir1C Ir 0.64931(4) 0.86153(3) 0.75024(3) 0.0760(2) Uani 1 1 d . U . . .
N1C N 0.5292(13) 0.8260(16) 0.7179(14) 0.074(6) Uani 0.5 1 d DG U P A 1
C1C C 0.4698(16) 0.7703(16) 0.6541(14) 0.074(8) Uani 0.5 1 d DG U P A 1
H1C H 0.4844 0.7474 0.6198 0.088 Uiso 0.5 1 calc R U P A 1
C2C C 0.3892(15) 0.7480(15) 0.6404(14) 0.086(9) Uani 0.5 1 d DG U P A 1
H2C H 0.3486 0.7100 0.5968 0.103 Uiso 0.5 1 calc R U P A 1
C3C C 0.3679(12) 0.7815(18) 0.6905(16) 0.094(11) Uani 0.5 1 d DG U P A 1
H3C H 0.3128 0.7664 0.6812 0.113 Uiso 0.5 1 calc R U P A 1
C4C C 0.4273(15) 0.8373(17) 0.7543(13) 0.089(9) Uani 0.5 1 d DG U P A 1
H4C H 0.4128 0.8602 0.7886 0.106 Uiso 0.5 1 calc R U P A 1
C5C C 0.5080(13) 0.8595(14) 0.7680(11) 0.074(7) Uani 0.5 1 d DG U P A 1
C6C C 0.5718(12) 0.9191(13) 0.8313(10) 0.069(6) Uani 0.5 1 d DG U P A 1
C7C C 0.5619(12) 0.9619(15) 0.8850(13) 0.089(9) Uani 0.5 1 d DG U P A 1
H7C H 0.5103 0.9573 0.8788 0.107 Uiso 0.5 1 calc R U P A 1
C8C C 0.6274(15) 1.0117(16) 0.9477(12) 0.088(10) Uani 0.5 1 d DG U P A 1
H8C H 0.6206 1.0410 0.9844 0.105 Uiso 0.5 1 calc R U P A 1
C9C C 0.7029(13) 1.0185(17) 0.9568(11) 0.092(10) Uani 0.5 1 d DG U P A 1
H9C H 0.7477 1.0525 0.9997 0.110 Uiso 0.5 1 calc R U P A 1
C10C C 0.7128(12) 0.9756(16) 0.9031(13) 0.098(11) Uani 0.5 1 d DG U P A 1
H10C H 0.7644 0.9803 0.9093 0.118 Uiso 0.5 1 calc R U P A 1
N2C N 0.6473(14) 0.9259(13) 0.8404(11) 0.069(5) Uani 0.5 1 d G U P A 1
N3C N 0.644(2) 0.9384(18) 0.6992(17) 0.085(7) Uani 0.5 1 d . U P A 1
C11C C 0.651(3) 1.009(2) 0.7256(18) 0.099(13) Uani 0.5 1 d . U P A 1
H11C H 0.6501 1.0270 0.7701 0.119 Uiso 0.5 1 calc R U P A 1
C12C C 0.661(4) 1.055(2) 0.686(2) 0.127(19) Uani 0.5 1 d . U P A 1
H12C H 0.6651 1.1040 0.7044 0.153 Uiso 0.5 1 calc R U P A 1
C13C C 0.665(5) 1.035(3) 0.620(2) 0.17(3) Uani 0.5 1 d . U P A 1
H13C H 0.6718 1.0674 0.5936 0.206 Uiso 0.5 1 calc R U P A 1
C16C C 0.6549(8) 0.8505(7) 0.6140(7) 0.072(3) Uani 1 1 d . U . A 1
C21C C 0.6538(8) 0.8224(7) 0.5465(6) 0.070(3) Uani 1 1 d . U . A 1
C22C C 0.668(2) 0.8770(17) 0.5109(16) 0.083(16) Uani 0.5 1 d G U P A 1
N5C N 0.676(3) 0.8611(15) 0.4475(17) 0.072(10) Uani 0.5 1 d G U P A 1
C25C C 0.679(3) 0.9105(16) 0.4122(14) 0.094(12) Uani 0.5 1 d G U P A 1
C24C C 0.675(3) 0.9760(18) 0.4403(16) 0.102(14) Uani 0.5 1 d G U P A 1
N4C N 0.667(3) 0.9920(19) 0.5037(16) 0.100(17) Uani 0.5 1 d G U P A 1
C23C C 0.6632(18) 0.9425(19) 0.5391(12) 0.089(17) Uani 0.5 1 d G U P A 1
C14C C 0.659(4) 0.963(3) 0.598(2) 0.107(19) Uani 0.5 1 d . U P A 1
C15C C 0.654(4) 0.921(2) 0.638(2) 0.086(15) Uani 0.5 1 d . U P A 1
C17C C 0.6475(8) 0.8062(7) 0.6576(6) 0.067(3) Uani 1 1 d . U . A 1
C18C C 0.6375(8) 0.7335(7) 0.6316(7) 0.069(3) Uani 1 1 d . U . A 1
H18C H 0.6327 0.7027 0.6590 0.083 Uiso 1 1 calc R U . A 1
C19C C 0.6348(8) 0.7062(7) 0.5652(7) 0.074(4) Uani 1 1 d . U . A 1
H19C H 0.6279 0.6561 0.5482 0.088 Uiso 1 1 calc R U . A 1
C20C C 0.6417(8) 0.7487(7) 0.5205(7) 0.074(4) Uani 1 1 d . U . A 1
H20C H 0.6382 0.7272 0.4748 0.089 Uiso 1 1 calc R U . A 1
C26C C 0.685(3) 0.891(2) 0.3423(19) 0.095(12) Uani 0.5 1 d . U P A 1
H26C H 0.6871 0.8462 0.3222 0.114 Uiso 0.5 1 calc R U P A 1
C27C C 0.686(3) 0.939(2) 0.3096(19) 0.093(12) Uani 0.5 1 d . U P A 1
H27C H 0.6942 0.9297 0.2676 0.111 Uiso 0.5 1 calc R U P A 1
C28C C 0.675(3) 1.005(2) 0.332(2) 0.118(15) Uani 0.5 1 d . U P A 1
H28C H 0.6728 1.0357 0.3055 0.141 Uiso 0.5 1 calc R U P A 1
C29C C 0.669(2) 1.0203(19) 0.3936(18) 0.093(10) Uani 0.5 1 d . U P A 1
H29C H 0.6594 1.0620 0.4090 0.111 Uiso 0.5 1 calc R U P A 1
N6C N 0.6514(5) 0.7810(4) 0.7932(4) 0.067(2) Uani 1 1 d G U . B 1
C30C C 0.5830(4) 0.7176(4) 0.7855(4) 0.067(3) Uani 1 1 d G U . B 1
H30C H 0.5311 0.7074 0.7572 0.080 Uiso 1 1 calc R U . B 1
C31C C 0.5906(5) 0.6689(4) 0.8193(4) 0.078(3) Uani 1 1 d G U . B 1
H31C H 0.5438 0.6256 0.8140 0.094 Uiso 1 1 calc R U . B 1
C32C C 0.6665(6) 0.6837(4) 0.8608(4) 0.077(3) Uani 1 1 d G U . B 1
H32C H 0.6717 0.6505 0.8838 0.093 Uiso 1 1 calc R U . B 1
C33C C 0.7349(4) 0.7472(5) 0.8685(4) 0.083(3) Uani 1 1 d G U . B 1
C34C C 0.7274(4) 0.7958(4) 0.8347(4) 0.072(3) Uani 1 1 d G U . B 1
C35C C 0.7912(6) 0.8605(4) 0.8380(5) 0.085(3) Uani 1 1 d G U . B 1
C36C C 0.7748(5) 0.9035(5) 0.8007(5) 0.089(3) Uani 1 1 d G U . B 1
C37C C 0.8377(7) 0.9685(5) 0.8036(5) 0.115(4) Uani 1 1 d G U . B 1
H37C H 0.8265 0.9979 0.7781 0.138 Uiso 1 1 calc R U . B 1
C38C C 0.9169(6) 0.9905(5) 0.8437(6) 0.122(5) Uani 1 1 d G U . B 1
H38C H 0.9599 1.0350 0.8456 0.146 Uiso 1 1 calc R U . B 1
C39C C 0.9333(5) 0.9475(6) 0.8809(5) 0.125(5) Uani 1 1 d G U . B 1
H39C H 0.9875 0.9626 0.9083 0.150 Uiso 1 1 calc R U . B 1
C40C C 0.8705(7) 0.8825(6) 0.8781(5) 0.090(3) Uani 1 1 d G U . B 1
C41C C 0.8823 0.8347 0.9168 0.105 Uani 1 1 d . U . B 1
C42C C 0.8176 0.7694 0.9135 0.104 Uani 1 1 d . U . B 1
N7C N 0.9621(9) 0.8547(9) 0.9627(7) 0.136(4) Uani 1 1 d . U . B 1
N8C N 0.8251(9) 0.7257(8) 0.9497(7) 0.114(4) Uani 1 1 d . U . B 1
C43C C 0.9016(8) 0.7457(9) 0.9924(6) 0.149(6) Uani 1 1 d G U . B 1
C44C C 0.9676(11) 0.8089(9) 0.9965(6) 0.132(5) Uani 1 1 d G U . B 1
C45C C 1.0451(9) 0.8287(8) 1.0393(8) 0.179(7) Uani 1 1 d G U . B 1
H45C H 1.0902 0.8720 1.0421 0.214 Uiso 1 1 calc R U . B 1
C46C C 1.0566(8) 0.7853(11) 1.0780(6) 0.183(8) Uani 1 1 d G U . B 1
H46C H 1.1096 0.7988 1.1073 0.219 Uiso 1 1 calc R U . B 1
C47C C 0.9907(11) 0.7220(10) 1.0739(7) 0.214(10) Uani 1 1 d G U . B 1
H47C H 0.9985 0.6924 1.1004 0.256 Uiso 1 1 calc R U . B 1
C48C C 0.9132(9) 0.7022(8) 1.0311(8) 0.174(7) Uani 1 1 d G U . B 1
H48C H 0.8681 0.6590 1.0283 0.209 Uiso 1 1 calc R U . B 1
N1D N 0.5137(13) 0.8091(15) 0.7110(13) 0.069(7) Uani 0.5 1 d DG U P A 2
C1D C 0.4604(17) 0.7471(16) 0.6488(14) 0.086(10) Uani 0.5 1 d DG U P A 2
H1D H 0.4805 0.7239 0.6202 0.103 Uiso 0.5 1 calc R U P A 2
C2D C 0.3779(16) 0.7190(15) 0.6286(13) 0.087(10) Uani 0.5 1 d DG U P A 2
H2D H 0.3415 0.6766 0.5861 0.104 Uiso 0.5 1 calc R U P A 2
C3D C 0.3486(12) 0.7530(18) 0.6705(15) 0.093(10) Uani 0.5 1 d DG U P A 2
H3D H 0.2922 0.7338 0.6567 0.112 Uiso 0.5 1 calc R U P A 2
C4D C 0.4019(13) 0.8150(17) 0.7327(13) 0.102(13) Uani 0.5 1 d DG U P A 2
H4D H 0.3819 0.8382 0.7613 0.122 Uiso 0.5 1 calc R U P A 2
C5D C 0.4845(13) 0.8431(14) 0.7529(11) 0.063(9) Uiso 0.5 1 d DG . P A 2
C6D C 0.5422(12) 0.8979(14) 0.8212(11) 0.081(9) Uani 0.5 1 d DG U P A 2
C7D C 0.5246(11) 0.9386(14) 0.8700(12) 0.068(7) Uani 0.5 1 d DG U P A 2
H7D H 0.4704 0.9274 0.8609 0.081 Uiso 0.5 1 calc R U P A 2
C8D C 0.5864(13) 0.9957(15) 0.9321(12) 0.079(9) Uani 0.5 1 d DG U P A 2
H8D H 0.5744 1.0235 0.9654 0.095 Uiso 0.5 1 calc R U P A 2
C9D C 0.6656(12) 1.0121(15) 0.9454(11) 0.084(11) Uani 0.5 1 d DG U P A 2
H9D H 0.7078 1.0511 0.9879 0.101 Uiso 0.5 1 calc R U P A 2
C10D C 0.6832(11) 0.9714(15) 0.8967(13) 0.077(9) Uani 0.5 1 d DG U P A 2
H10D H 0.7373 0.9826 0.9058 0.092 Uiso 0.5 1 calc R U P A 2
N2D N 0.6214(13) 0.9143(15) 0.8346(12) 0.085(8) Uani 0.5 1 d G U P A 2
N3D N 0.6738(18) 0.9467(14) 0.7114(14) 0.071(7) Uani 0.5 1 d G U P A 2
C11D C 0.683(2) 1.0177(17) 0.7459(12) 0.097(15) Uani 0.5 1 d G U P A 2
H11D H 0.6884 1.0320 0.7930 0.116 Uiso 0.5 1 calc R U P A 2
C12D C 0.685(3) 1.0678(14) 0.7115(13) 0.103(14) Uani 0.5 1 d G U P A 2
H12D H 0.6916 1.1164 0.7351 0.124 Uiso 0.5 1 calc R U P A 2
C13D C 0.678(2) 1.0469(14) 0.6427(13) 0.080(9) Uani 0.5 1 d G U P A 2
H13D H 0.6789 1.0812 0.6192 0.096 Uiso 0.5 1 calc R U P A 2
C14D C 0.668(3) 0.9759(17) 0.6081(13) 0.067(10) Uani 0.5 1 d G U P A 2
C15D C 0.666(3) 0.9258(15) 0.6425(16) 0.069(13) Uani 0.5 1 d G U P A 2
N4D N 0.665(3) 0.987(2) 0.4907(19) 0.100(16) Uani 0.5 1 d . U P A 2
N5D N 0.661(3) 0.8402(18) 0.4410(18) 0.066(8) Uani 0.5 1 d . U P A 2
C22D C 0.659(2) 0.870(2) 0.5033(19) 0.061(10) Uani 0.5 1 d . U P A 2
C23D C 0.6646(18) 0.9436(18) 0.5271(16) 0.063(10) Uani 0.5 1 d . U P A 2
C24D C 0.672(2) 0.9566(17) 0.4280(13) 0.072(8) Uani 0.5 1 d G U P A 2
C25D C 0.674(2) 0.8889(15) 0.4053(14) 0.076(9) Uani 0.5 1 d G U P A 2
C26D C 0.685(3) 0.8676(16) 0.3438(15) 0.087(11) Uani 0.5 1 d G U P A 2
H26D H 0.6867 0.8213 0.3282 0.105 Uiso 0.5 1 calc R U P A 2
C27D C 0.693(3) 0.9139(18) 0.3050(15) 0.110(15) Uani 0.5 1 d G U P A 2
H27D H 0.7004 0.8993 0.2629 0.132 Uiso 0.5 1 calc R U P A 2
C28D C 0.691(3) 0.9816(17) 0.3277(15) 0.104(13) Uani 0.5 1 d G U P A 2
H28D H 0.6961 1.0133 0.3012 0.125 Uiso 0.5 1 calc R U P A 2
C29D C 0.680(2) 1.0029(15) 0.3892(15) 0.14(2) Uani 0.5 1 d G U P A 2
H29D H 0.6781 1.0492 0.4048 0.170 Uiso 0.5 1 calc R U P A 2
P1A P 0.2052(4) 0.7083(3) 0.4659(3) 0.1324(18) Uani 1 1 d D U . . .
F1A F 0.1826(7) 0.6502(6) 0.5030(6) 0.172(4) Uani 1 1 d D U . . .
F2A F 0.2313 0.7702 0.4306 0.188 Uani 1 1 d D U . . .
F3A F 0.2559(7) 0.7748(6) 0.5391(6) 0.165(4) Uani 1 1 d D U . . .
F4A F 0.1266(7) 0.7144(6) 0.4633(7) 0.175(4) Uani 1 1 d D U . . .
F5A F 0.1531(8) 0.6422(7) 0.3939(6) 0.198(5) Uani 1 1 d D U . . .
F6A F 0.2807(7) 0.6970(7) 0.4685(6) 0.180(4) Uani 1 1 d D U . . .
P2B P 0.2814(3) 0.7897(2) 0.0972(3) 0.1009(13) Uani 1 1 d . U . . .
F1B F 0.3659(6) 0.8621(5) 0.1358(6) 0.153(4) Uani 1 1 d . U . . .
F2B F 0.1935(6) 0.7147(5) 0.0590(6) 0.133(3) Uani 1 1 d . U . . .
F3B F 0.2676(7) 0.8052(6) 0.0259(6) 0.157(4) Uani 1 1 d . U . . .
F4B F 0.2458(7) 0.8426(6) 0.1192(8) 0.187(4) Uani 1 1 d . U . . .
F5B F 0.2952(9) 0.7701(8) 0.1653(7) 0.194(5) Uani 1 1 d . U . . .
F6B F 0.3180(6) 0.7381(5) 0.0715(5) 0.126(3) Uani 1 1 d . U . . .
P1C P 0.3339(7) 0.9836(7) 0.8594(7) 0.077(4) Uani 0.5 1 d D U P C 1
F1C F 0.2532(9) 0.9395(9) 0.7928(8) 0.118(5) Uani 0.5 1 d D U P C 1
F2C F 0.4166(8) 1.0329(9) 0.9263(7) 0.095(5) Uani 0.5 1 d D U P C 1
F3C F 0.3365(9) 1.0581(8) 0.8493(9) 0.100(4) Uani 0.5 1 d D U P C 1
F4C F 0.2803(11) 0.9820(12) 0.9032(9) 0.124(5) Uani 0.5 1 d D U P C 1
F5C F 0.3325(12) 0.9088(8) 0.8641(10) 0.117(5) Uani 0.5 1 d D U P C 1
F6C F 0.3825(12) 0.9857(12) 0.8102(10) 0.123(6) Uani 0.5 1 d D U P C 1
P1D P 0.3484(8) 0.9804(8) 0.8625(8) 0.090(4) Uani 0.5 1 d D U P D 2
F1D F 0.2847(11) 0.9270(10) 0.8843(9) 0.123(6) Uani 0.5 1 d D U P D 2
F2D F 0.4192(11) 1.0253(9) 0.8398(10) 0.115(6) Uani 0.5 1 d D U P D 2
F3D F 0.3276(11) 0.9100(9) 0.7983(9) 0.124(5) Uani 0.5 1 d D U P D 2
F4D F 0.2848(14) 0.9938(15) 0.8135(11) 0.163(7) Uani 0.5 1 d D U P D 2
F5D F 0.3715(14) 1.0491(9) 0.9262(9) 0.123(6) Uani 0.5 1 d D U P D 2
F6D F 0.4133(12) 0.9653(13) 0.9113(10) 0.141(6) Uani 0.5 1 d D U P D 2
C1E C 0.251(2) 0.1013(17) 0.940(3) 0.097(19) Uani 0.25 1 d D U P . .
H1EA H 0.2775 0.0699 0.9446 0.116 Uiso 0.25 1 calc R U P . .
H1EB H 0.2306 0.0947 0.8899 0.116 Uiso 0.25 1 calc R U P . .
Cl1E Cl 0.1699(7) 0.0684(8) 0.9631(7) 0.084(4) Uani 0.25 1 d D U P . .
Cl2E Cl 0.3200(9) 0.1953(9) 0.9884(9) 0.124(7) Uani 0.25 1 d D U P . .
C1F C 0.8392(15) 0.3129(16) 0.756(2) 0.100(10) Uani 0.25 1 d D U P . .
H1FA H 0.8237 0.2751 0.7782 0.120 Uiso 0.25 1 calc R U P . .
H1FB H 0.8400 0.2881 0.7110 0.120 Uiso 0.25 1 calc R U P . .
Cl1F Cl 0.7732(10) 0.3512(13) 0.7441(10) 0.136(7) Uani 0.25 1 d D U P . .
Cl2F Cl 0.9326(10) 0.3932(12) 0.8108(12) 0.141(7) Uani 0.25 1 d D U P . .
C1G C 0.549(5) 0.096(2) 0.437(2) 0.15(3) Uiso 0.25 1 d D . P . .
H1GA H 0.6069 0.1336 0.4617 0.179 Uiso 0.25 1 calc R U P . .
H1GB H 0.5183 0.1247 0.4348 0.179 Uiso 0.25 1 calc R U P . .
Cl1G Cl 0.5289(19) 0.0405(17) 0.3517(14) 0.203(11) Uiso 0.25 1 d D . P . .
Cl2G Cl 0.520(2) 0.036(2) 0.4818(16) 0.255(16) Uiso 0.25 1 d D . P . .
O2 O 0.1942 0.2580 0.8315 0.273 Uiso 0.25 1 d . . P . .
H2E H 0.1918 0.3017 0.8206 0.410 Uiso 0.25 1 d . U P . .
H2F H 0.1387 0.2164 0.8175 0.410 Uiso 0.25 1 d . U P . .
O3 O 0.7012 0.7475 0.1755 0.221 Uiso 0.5 1 d . . P . .
H3E H 0.7156 0.7814 0.1569 0.332 Uiso 0.5 1 d . U P . .
H3F H 0.7282 0.7689 0.2205 0.332 Uiso 0.5 1 d . U P . .
O1 O 0.4143 0.5934 0.4861 0.240 Uiso 0.25 1 d . . P . .
H1G H 0.3895 0.5534 0.4475 0.360 Uiso 0.25 1 d . U P . .
H1H H 0.3900 0.5790 0.5129 0.360 Uiso 0.25 1 d . U P . .
O5 O 0.1070 0.0828 0.7626 0.211 Uiso 0.25 1 d D U P . .
H5 H 0.0865 0.1101 0.7531 0.181 Uiso 0.25 1 d D U P . .
C1 C 0.0790 0.0192 0.7020 0.159 Uiso 0.25 1 d D U P . .
C4 C 0.0774 -0.0492 0.7155 0.093 Uiso 0.25 1 d . . P . .
H1E H 0.1138 0.0339 0.6762 0.111 Uiso 0.25 1 d . U P . .
H1F H 0.0238 0.0054 0.6718 0.111 Uiso 0.25 1 d . U P . .
H4E H 0.0539 -0.0919 0.6709 0.139 Uiso 0.25 1 d . U P . .
H4F H 0.0449 -0.0630 0.7427 0.139 Uiso 0.25 1 d . U P . .
H4G H 0.1325 -0.0376 0.7416 0.139 Uiso 0.25 1 d . U P . .


_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
Ir1A N1A 2.160(10) . ?
Ir1A N2A 2.177(10) . ?
Ir1A N3A 2.064(9) . ?
Ir1A N6A 2.054(9) . ?
Ir1A C17A 2.042(12) . ?
Ir1A C36A 2.022(13) . ?
N1A C1A 1.320(16) . ?
N1A C5A 1.396(15) . ?
N2A C6A 1.335(14) . ?
N2A C10A 1.372(16) . ?
N3A C11A 1.342(14) . ?
N3A C15A 1.358(14) . ?
N4A C23A 1.346(14) . ?
N4A C24A 1.349(16) . ?
N5A C22A 1.356(14) . ?
N5A C25A 1.364(14) . ?
N6A C30A 1.336(13) . ?
N6A C34A 1.377(13) . ?
N7A C41A 1.367(15) . ?
N7A C44A 1.350(17) . ?
N8A C42A 1.334(15) . ?
N8A C43A 1.353(16) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.400(19) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.34(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.37(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.400(17) . ?
C5A C6A 1.473(18) . ?
C6A C7A 1.391(17) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.367(19) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.40(2) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.366(18) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.386(17) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.393(18) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.377(16) . ?
C14A C15A 1.387(15) . ?
C14A C23A 1.456(17) . ?
C15A C16A 1.438(15) . ?
C16A C17A 1.420(14) . ?
C16A C21A 1.402(15) . ?
C17A C18A 1.375(15) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.403(16) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.381(16) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.415(15) . ?
C21A C22A 1.478(15) . ?
C22A C23A 1.445(16) . ?
C24A C25A 1.441(18) . ?
C24A C29A 1.423(17) . ?
C25A C26A 1.394(17) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.356(17) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.403(19) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.376(19) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.409(15) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.369(15) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.400(15) . ?
C33A C34A 1.400(15) . ?
C33A C42A 1.465(16) . ?
C34A C35A 1.445(15) . ?
C35A C36A 1.400(15) . ?
C35A C40A 1.416(15) . ?
C36A C37A 1.435(16) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.411(18) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.364(18) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.421(17) . ?
C40A C41A 1.474(17) . ?
C41A C42A 1.418(17) . ?
C43A C44A 1.436(19) . ?
C43A C48A 1.436(19) . ?
C44A C45A 1.396(18) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.35(2) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.42(2) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.35(2) . ?
C48A H48A 0.9500 . ?
Ir1B N1B 2.149(9) . ?
Ir1B N2B 2.144(11) . ?
Ir1B N3B 2.071(10) . ?
Ir1B N6B 2.075(10) . ?
Ir1B C17B 2.048(10) . ?
Ir1B C36B 1.990(13) . ?
N1B C1B 1.374(16) . ?
N1B C5B 1.313(16) . ?
N2B C6B 1.415(15) . ?
N2B C10B 1.351(17) . ?
N3B C11B 1.376(15) . ?
N3B C15B 1.360(13) . ?
N4B C23B 1.319(13) . ?
N4B C24B 1.352(13) . ?
N5B C22B 1.359(13) . ?
N5B C25B 1.385(14) . ?
N6B C30B 1.357(14) . ?
N6B C34B 1.369(14) . ?
N7B C41B 1.320(15) . ?
N7B C44B 1.338(16) . ?
N8B C42B 1.345(15) . ?
N8B C43B 1.354(17) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.385(17) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.37(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.35(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.423(18) . ?
C5B C6B 1.460(19) . ?
C6B C7B 1.410(19) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.40(2) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.36(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.40(2) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.388(18) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.367(17) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.415(16) . ?
C14B C15B 1.404(15) . ?
C14B C23B 1.469(15) . ?
C15B C16B 1.448(15) . ?
C16B C17B 1.421(15) . ?
C16B C21B 1.425(14) . ?
C17B C18B 1.417(15) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.371(15) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.393(16) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.415(15) . ?
C21B C22B 1.455(15) . ?
C22B C23B 1.433(15) . ?
C24B C25B 1.440(16) . ?
C24B C29B 1.429(16) . ?
C25B C26B 1.434(15) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.385(17) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.436(18) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.365(16) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.405(18) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.382(18) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.406(17) . ?
C33B C34B 1.406(16) . ?
C33B C42B 1.478(17) . ?
C34B C35B 1.413(15) . ?
C35B C36B 1.437(16) . ?
C35B C40B 1.406(16) . ?
C36B C37B 1.405(16) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.406(17) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.394(18) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.443(17) . ?
C40B C41B 1.490(17) . ?
C41B C42B 1.429(17) . ?
C43B C44B 1.411(19) . ?
C43B C48B 1.46(2) . ?
C44B C45B 1.439(19) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.39(2) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.40(2) . ?
C47B H47B 0.9500 . ?
C47B C48B 1.38(2) . ?
C48B H48B 0.9500 . ?
Ir1C N1C 2.03(2) . ?
Ir1C N2C 2.099(18) . ?
Ir1C N3C 2.13(3) . ?
Ir1C C17C 2.035(12) . ?
Ir1C N6C 2.077(6) . ?
Ir1C C36C 2.120(8) . ?
Ir1C N1D 2.26(2) . ?
Ir1C N2D 2.202(18) . ?
Ir1C N3D 2.05(2) . ?
N1C C1C 1.3900 . ?
N1C C5C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C2C 1.3900 . ?
C2C H2C 0.9500 . ?
C2C C3C 1.3900 . ?
C3C H3C 0.9500 . ?
C3C C4C 1.3900 . ?
C4C H4C 0.9500 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.431(17) . ?
C6C C7C 1.3900 . ?
C6C N2C 1.3900 . ?
C7C H7C 0.9500 . ?
C7C C8C 1.3900 . ?
C8C H8C 0.9500 . ?
C8C C9C 1.3900 . ?
C9C H9C 0.9500 . ?
C9C C10C 1.3900 . ?
C10C H10C 0.9500 . ?
C10C N2C 1.3900 . ?
N3C C11C 1.37(3) . ?
N3C C15C 1.37(3) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.41(4) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.41(4) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.39(4) . ?
C16C C21C 1.421(16) . ?
C16C C15C 1.44(4) . ?
C16C C17C 1.440(16) . ?
C21C C22C 1.47(2) . ?
C21C C20C 1.386(16) . ?
C22C N5C 1.3900 . ?
C22C C23C 1.3900 . ?
N5C C25C 1.3900 . ?
C25C C24C 1.3900 . ?
C25C C26C 1.50(3) . ?
C24C N4C 1.3900 . ?
C24C C29C 1.51(3) . ?
N4C C23C 1.3900 . ?
C23C C14C 1.27(5) . ?
C14C C15C 1.34(4) . ?
C17C C18C 1.381(15) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.385(16) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.432(16) . ?
C20C H20C 0.9500 . ?
C26C H26C 0.9500 . ?
C26C C27C 1.34(4) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.44(5) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.33(4) . ?
C29C H29C 0.9500 . ?
N6C C30C 1.3900 . ?
N6C C34C 1.3900 . ?
C30C H30C 0.9500 . ?
C30C C31C 1.3900 . ?
C31C H31C 0.9500 . ?
C31C C32C 1.3900 . ?
C32C H32C 0.9500 . ?
C32C C33C 1.3900 . ?
C33C C34C 1.3900 . ?
C33C C42C 1.472(6) . ?
C34C C35C 1.392(9) . ?
C35C C36C 1.3900 . ?
C35C C40C 1.3900 . ?
C36C C37C 1.3900 . ?
C37C H37C 0.9500 . ?
C37C C38C 1.3900 . ?
C38C H38C 0.9500 . ?
C38C C39C 1.3900 . ?
C39C H39C 0.9500 . ?
C39C C40C 1.3900 . ?
C40C C41C 1.468(8) . ?
C41C C42C 1.4075 . ?
C41C N7C 1.446(15) . ?
C42C N8C 1.338(13) . ?
N7C C44C 1.331(19) . ?
N8C C43C 1.374(16) . ?
C43C C44C 1.3900 . ?
C43C C48C 1.3900 . ?
C44C C45C 1.3900 . ?
C45C H45C 0.9500 . ?
C45C C46C 1.3900 . ?
C46C H46C 0.9500 . ?
C46C C47C 1.3900 . ?
C47C H47C 0.9500 . ?
C47C C48C 1.3900 . ?
C48C H48C 0.9500 . ?
N1D C1D 1.3900 . ?
N1D C5D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C2D 1.3900 . ?
C2D H2D 0.9500 . ?
C2D C3D 1.3900 . ?
C3D H3D 0.9500 . ?
C3D C4D 1.3900 . ?
C4D H4D 0.9500 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.436(16) . ?
C6D C7D 1.3900 . ?
C6D N2D 1.3900 . ?
C7D H7D 0.9500 . ?
C7D C8D 1.3900 . ?
C8D H8D 0.9500 . ?
C8D C9D 1.3900 . ?
C9D H9D 0.9500 . ?
C9D C10D 1.3900 . ?
C10D H10D 0.9500 . ?
C10D N2D 1.3900 . ?
N3D C11D 1.3900 . ?
N3D C15D 1.3900 . ?
C11D H11D 0.9500 . ?
C11D C12D 1.3900 . ?
C12D H12D 0.9500 . ?
C12D C13D 1.3900 . ?
C13D H13D 0.9500 . ?
C13D C14D 1.3900 . ?
C14D C15D 1.3900 . ?
C14D C23D 1.68(4) . ?
N4D C23D 1.32(3) . ?
N4D C24D 1.41(3) . ?
N5D C22D 1.35(3) . ?
N5D C25D 1.38(3) . ?
C22D C23D 1.44(3) . ?
C24D C25D 1.3900 . ?
C24D C29D 1.3900 . ?
C25D C26D 1.3900 . ?
C26D H26D 0.9500 . ?
C26D C27D 1.3900 . ?
C27D H27D 0.9500 . ?
C27D C28D 1.3900 . ?
C28D H28D 0.9500 . ?
C28D C29D 1.3900 . ?
C29D H29D 0.9500 . ?
P1A F1A 1.567(11) . ?
P1A F2A 1.606(6) . ?
P1A F3A 1.564(10) . ?
P1A F4A 1.586(11) . ?
P1A F5A 1.545(11) . ?
P1A F6A 1.581(11) . ?
P2B F1B 1.554(10) . ?
P2B F2B 1.614(10) . ?
P2B F3B 1.607(12) . ?
P2B F4B 1.563(12) . ?
P2B F5B 1.585(13) . ?
P2B F6B 1.578(10) . ?
P1C F1C 1.568(14) . ?
P1C F2C 1.592(14) . ?
P1C F3C 1.577(15) . ?
P1C F4C 1.583(16) . ?
P1C F5C 1.552(16) . ?
P1C F6C 1.595(16) . ?
P1D F1D 1.562(15) . ?
P1D F2D 1.604(14) . ?
P1D F3D 1.574(16) . ?
P1D F4D 1.568(16) . ?
P1D F5D 1.533(16) . ?
P1D F6D 1.605(16) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E Cl1E 1.718(19) . ?
C1E Cl2E 1.711(19) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F Cl1F 1.76(2) . ?
C1F Cl2F 1.75(2) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G Cl1G 1.77(2) . ?
C1G Cl2G 1.75(2) . ?
Cl2G Cl2G 1.82(6) 2_656 ?
O2 H2E 0.9932 . ?
O2 H2F 0.9927 . ?
O3 H3E 0.8699 . ?
O3 H3F 0.8700 . ?
O1 H1G 0.8699 . ?
O1 H1H 0.8701 . ?
O5 H5 0.8401 . ?
O5 C1 1.4058 . ?
C1 C4 1.4869 . ?
C1 H1E 0.9901 . ?
C1 H1F 0.9900 . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9799 . ?
C4 H4G 0.9799 . ?

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
N1A Ir1A N2A 75.8(4) . . ?
N3A Ir1A N1A 96.2(4) . . ?
N3A Ir1A N2A 93.7(4) . . ?
N6A Ir1A N1A 88.5(4) . . ?
N6A Ir1A N2A 93.4(4) . . ?
N6A Ir1A N3A 172.2(4) . . ?
C17A Ir1A N1A 173.5(4) . . ?
C17A Ir1A N2A 98.6(4) . . ?
C17A Ir1A N3A 80.8(4) . . ?
C17A Ir1A N6A 95.0(4) . . ?
C36A Ir1A N1A 98.7(4) . . ?
C36A Ir1A N2A 172.1(4) . . ?
C36A Ir1A N3A 92.4(4) . . ?
C36A Ir1A N6A 80.8(4) . . ?
C36A Ir1A C17A 87.3(4) . . ?
C1A N1A Ir1A 124.9(10) . . ?
C1A N1A C5A 120.4(12) . . ?
C5A N1A Ir1A 114.7(9) . . ?
C6A N2A Ir1A 117.9(9) . . ?
C6A N2A C10A 117.6(11) . . ?
C10A N2A Ir1A 124.5(9) . . ?
C11A N3A Ir1A 125.5(9) . . ?
C11A N3A C15A 119.3(10) . . ?
C15A N3A Ir1A 115.0(8) . . ?
C23A N4A C24A 118.2(12) . . ?
C22A N5A C25A 117.7(11) . . ?
C30A N6A Ir1A 127.3(8) . . ?
C30A N6A C34A 119.1(9) . . ?
C34A N6A Ir1A 113.6(7) . . ?
C44A N7A C41A 116.8(12) . . ?
C42A N8A C43A 116.9(12) . . ?
N1A C1A H1A 119.1 . . ?
N1A C1A C2A 121.8(15) . . ?
C2A C1A H1A 119.1 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0(17) . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.7 . . ?
C2A C3A C4A 118.6(17) . . ?
C4A C3A H3A 120.7 . . ?
C3A C4A H4A 118.6 . . ?
C3A C4A C5A 122.7(16) . . ?
C5A C4A H4A 118.6 . . ?
N1A C5A C4A 116.5(13) . . ?
N1A C5A C6A 117.1(11) . . ?
C4A C5A C6A 126.4(13) . . ?
N2A C6A C5A 114.5(12) . . ?
N2A C6A C7A 123.2(13) . . ?
C7A C6A C5A 122.3(13) . . ?
C6A C7A H7A 121.2 . . ?
C8A C7A C6A 117.6(15) . . ?
C8A C7A H7A 121.2 . . ?
C7A C8A H8A 119.3 . . ?
C7A C8A C9A 121.4(15) . . ?
C9A C8A H8A 119.3 . . ?
C8A C9A H9A 121.6 . . ?
C10A C9A C8A 116.8(15) . . ?
C10A C9A H9A 121.6 . . ?
N2A C10A H10A 118.3 . . ?
C9A C10A N2A 123.5(14) . . ?
C9A C10A H10A 118.3 . . ?
N3A C11A H11A 118.4 . . ?
N3A C11A C12A 123.1(13) . . ?
C12A C11A H11A 118.4 . . ?
C11A C12A H12A 121.8 . . ?
C11A C12A C13A 116.4(13) . . ?
C13A C12A H12A 121.8 . . ?
C12A C13A H13A 119.1 . . ?
C14A C13A C12A 121.7(13) . . ?
C14A C13A H13A 119.1 . . ?
C13A C14A C15A 118.2(12) . . ?
C13A C14A C23A 125.2(12) . . ?
C15A C14A C23A 116.6(12) . . ?
N3A C15A C14A 121.3(11) . . ?
N3A C15A C16A 114.7(10) . . ?
C14A C15A C16A 124.0(12) . . ?
C17A C16A C15A 117.5(11) . . ?
C21A C16A C15A 120.4(10) . . ?
C21A C16A C17A 122.1(11) . . ?
C16A C17A Ir1A 111.9(8) . . ?
C18A C17A Ir1A 131.1(9) . . ?
C18A C17A C16A 117.0(11) . . ?
C17A C18A H18A 119.0 . . ?
C17A C18A C19A 122.1(11) . . ?
C19A C18A H18A 119.0 . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A C18A 120.6(12) . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A H20A 120.3 . . ?
C19A C20A C21A 119.4(12) . . ?
C21A C20A H20A 120.3 . . ?
C16A C21A C20A 118.7(10) . . ?
C16A C21A C22A 118.5(11) . . ?
C20A C21A C22A 122.8(11) . . ?
N5A C22A C21A 119.4(11) . . ?
N5A C22A C23A 121.6(11) . . ?
C23A C22A C21A 118.9(11) . . ?
N4A C23A C14A 118.1(12) . . ?
N4A C23A C22A 120.3(12) . . ?
C22A C23A C14A 121.6(11) . . ?
N4A C24A C25A 121.7(12) . . ?
N4A C24A C29A 119.8(14) . . ?
C29A C24A C25A 118.1(13) . . ?
N5A C25A C24A 119.9(12) . . ?
N5A C25A C26A 119.7(13) . . ?
C26A C25A C24A 120.3(12) . . ?
C25A C26A H26A 120.4 . . ?
C27A C26A C25A 119.3(14) . . ?
C27A C26A H26A 120.4 . . ?
C26A C27A H27A 118.8 . . ?
C26A C27A C28A 122.4(15) . . ?
C28A C27A H27A 118.8 . . ?
C27A C28A H28A 120.1 . . ?
C29A C28A C27A 119.9(14) . . ?
C29A C28A H28A 120.1 . . ?
C24A C29A H29A 120.0 . . ?
C28A C29A C24A 120.0(15) . . ?
C28A C29A H29A 120.0 . . ?
N6A C30A H30A 119.0 . . ?
N6A C30A C31A 121.9(11) . . ?
C31A C30A H30A 119.0 . . ?
C30A C31A H31A 120.3 . . ?
C32A C31A C30A 119.5(12) . . ?
C32A C31A H31A 120.3 . . ?
C31A C32A H32A 120.3 . . ?
C31A C32A C33A 119.5(11) . . ?
C33A C32A H32A 120.3 . . ?
C32A C33A C34A 118.9(11) . . ?
C32A C33A C42A 123.7(11) . . ?
C34A C33A C42A 117.4(11) . . ?
N6A C34A C33A 121.1(10) . . ?
N6A C34A C35A 116.2(10) . . ?
C33A C34A C35A 122.6(10) . . ?
C36A C35A C34A 114.8(10) . . ?
C36A C35A C40A 124.9(11) . . ?
C40A C35A C34A 120.2(11) . . ?
C35A C36A Ir1A 114.5(9) . . ?
C35A C36A C37A 114.3(11) . . ?
C37A C36A Ir1A 131.2(10) . . ?
C36A C37A H37A 119.1 . . ?
C38A C37A C36A 121.7(13) . . ?
C38A C37A H37A 119.1 . . ?
C37A C38A H38A 119.2 . . ?
C39A C38A C37A 121.7(13) . . ?
C39A C38A H38A 119.2 . . ?
C38A C39A H39A 120.3 . . ?
C38A C39A C40A 119.5(13) . . ?
C40A C39A H39A 120.3 . . ?
C35A C40A C39A 117.8(12) . . ?
C35A C40A C41A 118.5(11) . . ?
C39A C40A C41A 123.6(12) . . ?
N7A C41A C40A 118.2(12) . . ?
N7A C41A C42A 122.1(12) . . ?
C42A C41A C40A 119.7(11) . . ?
N8A C42A C33A 117.0(12) . . ?
N8A C42A C41A 121.5(11) . . ?
C41A C42A C33A 121.4(12) . . ?
N8A C43A C44A 122.5(13) . . ?
N8A C43A C48A 119.1(14) . . ?
C48A C43A C44A 118.3(13) . . ?
N7A C44A C43A 120.1(12) . . ?
N7A C44A C45A 119.8(15) . . ?
C45A C44A C43A 120.1(14) . . ?
C44A C45A H45A 120.3 . . ?
C46A C45A C44A 119.4(17) . . ?
C46A C45A H45A 120.3 . . ?
C45A C46A H46A 119.1 . . ?
C45A C46A C47A 121.8(17) . . ?
C47A C46A H46A 119.1 . . ?
C46A C47A H47A 119.5 . . ?
C48A C47A C46A 120.9(18) . . ?
C48A C47A H47A 119.5 . . ?
C43A C48A H48A 120.4 . . ?
C47A C48A C43A 119.2(17) . . ?
C47A C48A H48A 120.4 . . ?
N2B Ir1B N1B 77.9(4) . . ?
N3B Ir1B N1B 95.6(4) . . ?
N3B Ir1B N2B 89.7(4) . . ?
N3B Ir1B N6B 172.4(4) . . ?
N6B Ir1B N1B 90.6(4) . . ?
N6B Ir1B N2B 95.9(4) . . ?
C17B Ir1B N1B 174.5(4) . . ?
C17B Ir1B N2B 98.1(4) . . ?
C17B Ir1B N3B 80.4(4) . . ?
C17B Ir1B N6B 93.6(4) . . ?
C36B Ir1B N1B 94.7(4) . . ?
C36B Ir1B N2B 171.7(4) . . ?
C36B Ir1B N3B 94.8(5) . . ?
C36B Ir1B N6B 80.4(5) . . ?
C36B Ir1B C17B 89.5(4) . . ?
C1B N1B Ir1B 123.4(9) . . ?
C5B N1B Ir1B 116.0(10) . . ?
C5B N1B C1B 120.6(11) . . ?
C6B N2B Ir1B 112.2(9) . . ?
C10B N2B Ir1B 126.7(9) . . ?
C10B N2B C6B 121.0(12) . . ?
C11B N3B Ir1B 126.8(8) . . ?
C15B N3B Ir1B 114.9(8) . . ?
C15B N3B C11B 118.3(11) . . ?
C23B N4B C24B 118.4(10) . . ?
C22B N5B C25B 116.4(9) . . ?
C30B N6B Ir1B 126.5(9) . . ?
C30B N6B C34B 119.0(11) . . ?
C34B N6B Ir1B 114.5(8) . . ?
C41B N7B C44B 116.6(13) . . ?
C42B N8B C43B 115.5(12) . . ?
N1B C1B H1B 119.3 . . ?
N1B C1B C2B 121.4(14) . . ?
C2B C1B H1B 119.3 . . ?
C1B C2B H2B 121.8 . . ?
C3B C2B C1B 116.4(15) . . ?
C3B C2B H2B 121.8 . . ?
C2B C3B H3B 118.1 . . ?
C4B C3B C2B 123.8(14) . . ?
C4B C3B H3B 118.1 . . ?
C3B C4B H4B 121.5 . . ?
C3B C4B C5B 117.0(15) . . ?
C5B C4B H4B 121.5 . . ?
N1B C5B C4B 120.9(14) . . ?
N1B C5B C6B 116.8(12) . . ?
C4B C5B C6B 122.3(14) . . ?
N2B C6B C5B 117.1(12) . . ?
C7B C6B N2B 115.9(14) . . ?
C7B C6B C5B 126.9(14) . . ?
C6B C7B H7B 119.7 . . ?
C8B C7B C6B 120.6(17) . . ?
C8B C7B H7B 119.7 . . ?
C7B C8B H8B 118.5 . . ?
C9B C8B C7B 123.0(18) . . ?
C9B C8B H8B 118.5 . . ?
C8B C9B H9B 122.2 . . ?
C8B C9B C10B 115.5(18) . . ?
C10B C9B H9B 122.2 . . ?
N2B C10B C9B 123.6(15) . . ?
N2B C10B H10B 118.2 . . ?
C9B C10B H10B 118.2 . . ?
N3B C11B H11B 119.4 . . ?
N3B C11B C12B 121.2(12) . . ?
C12B C11B H11B 119.4 . . ?
C11B C12B H12B 119.5 . . ?
C13B C12B C11B 121.0(12) . . ?
C13B C12B H12B 119.5 . . ?
C12B C13B H13B 120.7 . . ?
C12B C13B C14B 118.6(13) . . ?
C14B C13B H13B 120.7 . . ?
C13B C14B C23B 123.7(11) . . ?
C15B C14B C13B 118.5(11) . . ?
C15B C14B C23B 117.7(10) . . ?
N3B C15B C14B 122.2(10) . . ?
N3B C15B C16B 115.3(10) . . ?
C14B C15B C16B 122.4(10) . . ?
C17B C16B C15B 116.3(10) . . ?
C17B C16B C21B 122.8(10) . . ?
C21B C16B C15B 120.9(10) . . ?
C16B C17B Ir1B 112.7(8) . . ?
C18B C17B Ir1B 129.5(9) . . ?
C18B C17B C16B 117.7(10) . . ?
C17B C18B H18B 120.2 . . ?
C19B C18B C17B 119.6(11) . . ?
C19B C18B H18B 120.2 . . ?
C18B C19B H19B 118.5 . . ?
C18B C19B C20B 123.0(11) . . ?
C20B C19B H19B 118.5 . . ?
C19B C20B H20B 119.9 . . ?
C19B C20B C21B 120.1(10) . . ?
C21B C20B H20B 119.9 . . ?
C16B C21B C22B 117.0(10) . . ?
C20B C21B C16B 116.7(10) . . ?
C20B C21B C22B 126.3(10) . . ?
N5B C22B C21B 117.3(9) . . ?
N5B C22B C23B 120.7(10) . . ?
C23B C22B C21B 122.0(10) . . ?
N4B C23B C14B 117.6(10) . . ?
N4B C23B C22B 122.5(10) . . ?
C22B C23B C14B 119.7(11) . . ?
N4B C24B C25B 120.3(11) . . ?
N4B C24B C29B 120.3(11) . . ?
C29B C24B C25B 119.4(11) . . ?
N5B C25B C24B 121.3(10) . . ?
N5B C25B C26B 118.6(11) . . ?
C26B C25B C24B 120.1(11) . . ?
C25B C26B H26B 120.7 . . ?
C27B C26B C25B 118.6(12) . . ?
C27B C26B H26B 120.7 . . ?
C26B C27B H27B 119.6 . . ?
C26B C27B C28B 120.8(12) . . ?
C28B C27B H27B 119.6 . . ?
C27B C28B H28B 119.2 . . ?
C29B C28B C27B 121.6(13) . . ?
C29B C28B H28B 119.2 . . ?
C24B C29B H29B 120.3 . . ?
C28B C29B C24B 119.4(13) . . ?
C28B C29B H29B 120.3 . . ?
N6B C30B H30B 119.5 . . ?
N6B C30B C31B 121.0(13) . . ?
C31B C30B H30B 119.5 . . ?
C30B C31B H31B 119.8 . . ?
C32B C31B C30B 120.5(13) . . ?
C32B C31B H31B 119.8 . . ?
C31B C32B H32B 120.5 . . ?
C31B C32B C33B 119.0(13) . . ?
C33B C32B H32B 120.5 . . ?
C32B C33B C42B 123.5(12) . . ?
C34B C33B C32B 118.4(12) . . ?
C34B C33B C42B 118.0(11) . . ?
N6B C34B C33B 122.1(11) . . ?
N6B C34B C35B 115.0(11) . . ?
C33B C34B C35B 122.8(12) . . ?
C34B C35B C36B 116.0(12) . . ?
C40B C35B C34B 120.7(12) . . ?
C40B C35B C36B 123.2(11) . . ?
C35B C36B Ir1B 114.1(9) . . ?
C37B C36B Ir1B 130.1(10) . . ?
C37B C36B C35B 115.8(12) . . ?
C36B C37B H37B 118.9 . . ?
C36B C37B C38B 122.2(13) . . ?
C38B C37B H37B 118.9 . . ?
C37B C38B H38B 119.2 . . ?
C39B C38B C37B 121.7(13) . . ?
C39B C38B H38B 119.2 . . ?
C38B C39B H39B 120.8 . . ?
C38B C39B C40B 118.4(13) . . ?
C40B C39B H39B 120.8 . . ?
C35B C40B C39B 118.7(12) . . ?
C35B C40B C41B 119.2(12) . . ?
C39B C40B C41B 122.1(12) . . ?
N7B C41B C40B 119.5(12) . . ?
N7B C41B C42B 121.3(13) . . ?
C42B C41B C40B 119.0(12) . . ?
N8B C42B C33B 117.4(12) . . ?
N8B C42B C41B 122.5(13) . . ?
C41B C42B C33B 120.1(12) . . ?
N8B C43B C44B 121.1(14) . . ?
N8B C43B C48B 118.1(15) . . ?
C44B C43B C48B 120.8(15) . . ?
N7B C44B C43B 122.9(14) . . ?
N7B C44B C45B 119.7(14) . . ?
C43B C44B C45B 117.4(15) . . ?
C44B C45B H45B 119.6 . . ?
C46B C45B C44B 120.8(16) . . ?
C46B C45B H45B 119.6 . . ?
C45B C46B H46B 119.4 . . ?
C45B C46B C47B 121.2(17) . . ?
C47B C46B H46B 119.4 . . ?
C46B C47B H47B 119.7 . . ?
C48B C47B C46B 120.6(18) . . ?
C48B C47B H47B 119.7 . . ?
C43B C48B H48B 120.5 . . ?
C47B C48B C43B 119.0(17) . . ?
C47B C48B H48B 120.5 . . ?
N1C Ir1C N2C 80.0(9) . . ?
N1C Ir1C N3C 81.1(15) . . ?
N1C Ir1C C17C 97.4(7) . . ?
N1C Ir1C N6C 98.1(10) . . ?
N1C Ir1C C36C 170.6(8) . . ?
N2C Ir1C N3C 93.3(12) . . ?
N2C Ir1C C36C 91.2(7) . . ?
C17C Ir1C N2C 173.7(9) . . ?
C17C Ir1C N3C 80.5(10) . . ?
C17C Ir1C N6C 95.9(4) . . ?
C17C Ir1C C36C 91.6(5) . . ?
N6C Ir1C N2C 90.2(8) . . ?
N6C Ir1C N3C 176.1(9) . . ?
N6C Ir1C C36C 78.3(4) . . ?
C36C Ir1C N3C 103.1(11) . . ?
N2D Ir1C N1D 72.6(8) . . ?
N3D Ir1C N1D 99.5(12) . . ?
N3D Ir1C N2D 97.2(12) . . ?
C1C N1C Ir1C 126.0(11) . . ?
C1C N1C C5C 120.0 . . ?
C5C N1C Ir1C 113.8(11) . . ?
N1C C1C H1C 120.0 . . ?
C2C C1C N1C 120.0 . . ?
C2C C1C H1C 120.0 . . ?
C1C C2C H2C 120.0 . . ?
C1C C2C C3C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
N1C C5C C6C 117.5(13) . . ?
C4C C5C N1C 120.0 . . ?
C4C C5C C6C 122.4(13) . . ?
C7C C6C C5C 125.2(14) . . ?
C7C C6C N2C 120.0 . . ?
N2C C6C C5C 114.3(14) . . ?
C6C C7C H7C 120.0 . . ?
C8C C7C C6C 120.0 . . ?
C8C C7C H7C 120.0 . . ?
C7C C8C H8C 120.0 . . ?
C9C C8C C7C 120.0 . . ?
C9C C8C H8C 120.0 . . ?
C8C C9C H9C 120.0 . . ?
C8C C9C C10C 120.0 . . ?
C10C C9C H9C 120.0 . . ?
C9C C10C H10C 120.0 . . ?
N2C C10C C9C 120.0 . . ?
N2C C10C H10C 120.0 . . ?
C6C N2C Ir1C 113.2(12) . . ?
C10C N2C Ir1C 126.7(11) . . ?
C10C N2C C6C 120.0 . . ?
C11C N3C Ir1C 129(2) . . ?
C11C N3C C15C 116(2) . . ?
C15C N3C Ir1C 113(2) . . ?
N3C C11C H11C 120.7 . . ?
N3C C11C C12C 119(3) . . ?
C12C C11C H11C 120.7 . . ?
C11C C12C H12C 117.3 . . ?
C11C C12C C13C 125(3) . . ?
C13C C12C H12C 117.3 . . ?
C12C C13C H13C 124.0 . . ?
C14C C13C C12C 112(3) . . ?
C14C C13C H13C 124.0 . . ?
C21C C16C C15C 120.1(19) . . ?
C21C C16C C17C 122.3(11) . . ?
C15C C16C C17C 117(2) . . ?
C16C C21C C22C 115.2(17) . . ?
C20C C21C C16C 118.9(11) . . ?
C20C C21C C22C 125.8(17) . . ?
N5C C22C C21C 122(2) . . ?
N5C C22C C23C 120.0 . . ?
C23C C22C C21C 117(2) . . ?
C25C N5C C22C 120.0 . . ?
N5C C25C C24C 120.0 . . ?
N5C C25C C26C 119(2) . . ?
C24C C25C C26C 120(2) . . ?
C25C C24C C29C 115(2) . . ?
N4C C24C C25C 120.0 . . ?
N4C C24C C29C 124(2) . . ?
C24C N4C C23C 120.0 . . ?
N4C C23C C22C 120.0 . . ?
C14C C23C C22C 125(3) . . ?
C14C C23C N4C 115(3) . . ?
C23C C14C C13C 115(4) . . ?
C23C C14C C15C 122(4) . . ?
C15C C14C C13C 123(3) . . ?
N3C C15C C16C 116(3) . . ?
C14C C15C N3C 125(3) . . ?
C14C C15C C16C 119(3) . . ?
C16C C17C Ir1C 112.7(8) . . ?
C18C C17C Ir1C 129.1(9) . . ?
C18C C17C C16C 118.1(11) . . ?
C17C C18C H18C 120.5 . . ?
C17C C18C C19C 119.0(11) . . ?
C19C C18C H18C 120.5 . . ?
C18C C19C H19C 117.9 . . ?
C18C C19C C20C 124.2(11) . . ?
C20C C19C H19C 117.9 . . ?
C21C C20C C19C 117.4(12) . . ?
C21C C20C H20C 121.3 . . ?
C19C C20C H20C 121.3 . . ?
C25C C26C H26C 121.4 . . ?
C27C C26C C25C 117(3) . . ?
C27C C26C H26C 121.4 . . ?
C26C C27C H27C 117.2 . . ?
C26C C27C C28C 126(3) . . ?
C28C C27C H27C 117.2 . . ?
C27C C28C H28C 122.1 . . ?
C29C C28C C27C 116(3) . . ?
C29C C28C H28C 122.1 . . ?
C24C C29C H29C 117.6 . . ?
C28C C29C C24C 125(3) . . ?
C28C C29C H29C 117.6 . . ?
C30C N6C Ir1C 124.3(5) . . ?
C30C N6C C34C 120.0 . . ?
C34C N6C Ir1C 115.7(5) . . ?
N6C C30C H30C 120.0 . . ?
C31C C30C N6C 120.0 . . ?
C31C C30C H30C 120.0 . . ?
C30C C31C H31C 120.0 . . ?
C30C C31C C32C 120.0 . . ?
C32C C31C H31C 120.0 . . ?
C31C C32C H32C 120.0 . . ?
C33C C32C C31C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C32C C33C C34C 120.0 . . ?
C32C C33C C42C 124.0(6) . . ?
C34C C33C C42C 115.9(6) . . ?
N6C C34C C35C 114.7(8) . . ?
C33C C34C N6C 120.0 . . ?
C33C C34C C35C 125.3(8) . . ?
C36C C35C C34C 119.1(8) . . ?
C36C C35C C40C 120.0 . . ?
C40C C35C C34C 120.9(8) . . ?
C35C C36C Ir1C 111.9(6) . . ?
C35C C36C C37C 120.0 . . ?
C37C C36C Ir1C 127.9(6) . . ?
C36C C37C H37C 120.0 . . ?
C36C C37C C38C 120.0 . . ?
C38C C37C H37C 120.0 . . ?
C37C C38C H38C 120.0 . . ?
C39C C38C C37C 120.0 . . ?
C39C C38C H38C 120.0 . . ?
C38C C39C H39C 120.0 . . ?
C38C C39C C40C 120.0 . . ?
C40C C39C H39C 120.0 . . ?
C35C C40C C41C 116.5(7) . . ?
C39C C40C C35C 120.0 . . ?
C39C C40C C41C 123.5(7) . . ?
C42C C41C C40C 122.5(4) . . ?
C42C C41C N7C 116.6(7) . . ?
N7C C41C C40C 120.9(9) . . ?
C41C C42C C33C 118.9(4) . . ?
N8C C42C C33C 116.4(7) . . ?
N8C C42C C41C 124.7(6) . . ?
C44C N7C C41C 117.1(15) . . ?
C42C N8C C43C 117.4(14) . . ?
N8C C43C C44C 120.0(14) . . ?
N8C C43C C48C 120.0(14) . . ?
C44C C43C C48C 120.0 . . ?
N7C C44C C43C 124.1(15) . . ?
N7C C44C C45C 115.9(15) . . ?
C45C C44C C43C 120.0 . . ?
C44C C45C H45C 120.0 . . ?
C44C C45C C46C 120.0 . . ?
C46C C45C H45C 120.0 . . ?
C45C C46C H46C 120.0 . . ?
C47C C46C C45C 120.0 . . ?
C47C C46C H46C 120.0 . . ?
C46C C47C H47C 120.0 . . ?
C46C C47C C48C 120.0 . . ?
C48C C47C H47C 120.0 . . ?
C43C C48C H48C 120.0 . . ?
C47C C48C C43C 120.0 . . ?
C47C C48C H48C 120.0 . . ?
C1D N1D Ir1C 124.0(10) . . ?
C1D N1D C5D 120.0 . . ?
C5D N1D Ir1C 116.0(11) . . ?
N1D C1D H1D 120.0 . . ?
N1D C1D C2D 120.0 . . ?
C2D C1D H1D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
N1D C5D C6D 116.2(13) . . ?
C4D C5D N1D 120.0 . . ?
C4D C5D C6D 122.9(13) . . ?
C7D C6D C5D 124.6(13) . . ?
C7D C6D N2D 120.0 . . ?
N2D C6D C5D 115.1(13) . . ?
C6D C7D H7D 120.0 . . ?
C6D C7D C8D 120.0 . . ?
C8D C7D H7D 120.0 . . ?
C7D C8D H8D 120.0 . . ?
C9D C8D C7D 120.0 . . ?
C9D C8D H8D 120.0 . . ?
C8D C9D H9D 120.0 . . ?
C10D C9D C8D 120.0 . . ?
C10D C9D H9D 120.0 . . ?
C9D C10D H10D 120.0 . . ?
C9D C10D N2D 120.0 . . ?
N2D C10D H10D 120.0 . . ?
C6D N2D Ir1C 118.9(11) . . ?
C10D N2D Ir1C 120.4(10) . . ?
C10D N2D C6D 120.0 . . ?
C11D N3D Ir1C 122.9(15) . . ?
C11D N3D C15D 120.0 . . ?
C15D N3D Ir1C 116.1(15) . . ?
N3D C11D H11D 120.0 . . ?
C12D C11D N3D 120.0 . . ?
C12D C11D H11D 120.0 . . ?
C11D C12D H12D 120.0 . . ?
C11D C12D C13D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C14D C13D C12D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C13D C14D C15D 120.0 . . ?
C13D C14D C23D 126(2) . . ?
C15D C14D C23D 113(2) . . ?
C14D C15D N3D 120.0 . . ?
C23D N4D C24D 110(2) . . ?
C22D N5D C25D 114(2) . . ?
N5D C22D C23D 122(2) . . ?
N4D C23D C14D 117(3) . . ?
N4D C23D C22D 126(3) . . ?
C22D C23D C14D 117(3) . . ?
C25D C24D N4D 126.5(19) . . ?
C25D C24D C29D 120.0 . . ?
C29D C24D N4D 113.4(18) . . ?
N5D C25D C24D 120.2(18) . . ?
N5D C25D C26D 119.6(18) . . ?
C24D C25D C26D 120.0 . . ?
C25D C26D H26D 120.0 . . ?
C25D C26D C27D 120.0 . . ?
C27D C26D H26D 120.0 . . ?
C26D C27D H27D 120.0 . . ?
C28D C27D C26D 120.0 . . ?
C28D C27D H27D 120.0 . . ?
C27D C28D H28D 120.0 . . ?
C27D C28D C29D 120.0 . . ?
C29D C28D H28D 120.0 . . ?
C24D C29D H29D 120.0 . . ?
C28D C29D C24D 120.0 . . ?
C28D C29D H29D 120.0 . . ?
F1A P1A F2A 177.8(7) . . ?
F1A P1A F4A 88.5(7) . . ?
F1A P1A F6A 88.3(6) . . ?
F3A P1A F1A 89.0(7) . . ?
F3A P1A F2A 89.0(5) . . ?
F3A P1A F4A 91.1(7) . . ?
F3A P1A F6A 90.5(7) . . ?
F4A P1A F2A 92.3(5) . . ?
F5A P1A F1A 90.3(7) . . ?
F5A P1A F2A 91.7(6) . . ?
F5A P1A F3A 178.5(8) . . ?
F5A P1A F4A 87.6(7) . . ?
F5A P1A F6A 90.7(7) . . ?
F6A P1A F2A 91.0(6) . . ?
F6A P1A F4A 176.4(7) . . ?
F1B P2B F2B 178.4(7) . . ?
F1B P2B F3B 92.5(6) . . ?
F1B P2B F4B 87.1(6) . . ?
F1B P2B F5B 88.9(7) . . ?
F1B P2B F6B 92.2(6) . . ?
F3B P2B F2B 88.9(6) . . ?
F4B P2B F2B 92.3(6) . . ?
F4B P2B F3B 87.3(7) . . ?
F4B P2B F5B 95.7(8) . . ?
F4B P2B F6B 176.6(8) . . ?
F5B P2B F2B 89.8(7) . . ?
F5B P2B F3B 176.7(7) . . ?
F6B P2B F2B 88.5(5) . . ?
F6B P2B F3B 89.4(6) . . ?
F6B P2B F5B 87.5(7) . . ?
F1C P1C F2C 176.6(13) . . ?
F1C P1C F3C 85.2(10) . . ?
F1C P1C F4C 86.7(10) . . ?
F1C P1C F6C 89.2(12) . . ?
F2C P1C F6C 90.1(11) . . ?
F3C P1C F2C 91.4(11) . . ?
F3C P1C F4C 91.6(11) . . ?
F3C P1C F6C 85.4(11) . . ?
F4C P1C F2C 93.8(11) . . ?
F4C P1C F6C 175.1(12) . . ?
F5C P1C F1C 93.1(11) . . ?
F5C P1C F2C 90.3(11) . . ?
F5C P1C F3C 175.5(14) . . ?
F5C P1C F4C 92.4(12) . . ?
F5C P1C F6C 90.4(12) . . ?
F1D P1D F2D 170.5(15) . . ?
F1D P1D F3D 90.8(11) . . ?
F1D P1D F4D 92.7(12) . . ?
F1D P1D F6D 87.5(12) . . ?
F2D P1D F6D 85.2(11) . . ?
F3D P1D F2D 83.3(10) . . ?
F3D P1D F6D 90.3(12) . . ?
F4D P1D F2D 94.5(13) . . ?
F4D P1D F3D 88.5(12) . . ?
F4D P1D F6D 178.8(15) . . ?
F5D P1D F1D 89.9(11) . . ?
F5D P1D F2D 95.8(12) . . ?
F5D P1D F3D 178.0(15) . . ?
F5D P1D F4D 93.3(13) . . ?
F5D P1D F6D 87.9(12) . . ?
H1EA C1E H1EB 107.7 . . ?
Cl1E C1E H1EA 108.9 . . ?
Cl1E C1E H1EB 108.9 . . ?
Cl2E C1E H1EA 108.9 . . ?
Cl2E C1E H1EB 108.9 . . ?
Cl2E C1E Cl1E 113.5(16) . . ?
H1FA C1F H1FB 109.1 . . ?
Cl1F C1F H1FA 111.1 . . ?
Cl1F C1F H1FB 111.1 . . ?
Cl2F C1F H1FA 111.1 . . ?
Cl2F C1F H1FB 111.1 . . ?
Cl2F C1F Cl1F 103.1(14) . . ?
H1GA C1G H1GB 108.3 . . ?
Cl1G C1G H1GA 109.9 . . ?
Cl1G C1G H1GB 109.9 . . ?
Cl2G C1G H1GA 109.9 . . ?
Cl2G C1G H1GB 109.9 . . ?
Cl2G C1G Cl1G 109.1(17) . . ?
C1G Cl2G Cl2G 173(4) . 2_656 ?
H2E O2 H2F 109.5 . . ?
H3E O3 H3F 109.5 . . ?
H1G O1 H1H 104.5 . . ?
C1 O5 H5 109.5 . . ?
O5 C1 C4 114.2 . . ?
O5 C1 H1E 108.7 . . ?
O5 C1 H1F 108.7 . . ?
C4 C1 H1E 108.7 . . ?
C4 C1 H1F 108.7 . . ?
H1E C1 H1F 107.6 . . ?
C1 C4 H4E 109.5 . . ?
C1 C4 H4F 109.5 . . ?
C1 C4 H4G 109.5 . . ?
H4E C4 H4F 109.5 . . ?
H4E C4 H4G 109.5 . . ?
H4F C4 H4G 109.5 . . ?

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
Ir1A N1A C1A C2A -179.2(11) . . . . ?
Ir1A N1A C5A C4A 179.6(8) . . . . ?
Ir1A N1A C5A C6A -1.7(13) . . . . ?
Ir1A N2A C6A C5A 2.3(12) . . . . ?
Ir1A N2A C6A C7A -177.2(9) . . . . ?
Ir1A N2A C10A C9A 177.7(10) . . . . ?
Ir1A N3A C11A C12A 174.3(11) . . . . ?
Ir1A N3A C15A C14A -176.7(9) . . . . ?
Ir1A N3A C15A C16A 1.8(13) . . . . ?
Ir1A N6A C30A C31A -178.1(8) . . . . ?
Ir1A N6A C34A C33A 177.4(9) . . . . ?
Ir1A N6A C34A C35A -0.7(12) . . . . ?
Ir1A C17A C18A C19A 177.5(10) . . . . ?
Ir1A C36A C37A C38A -176.9(10) . . . . ?
N1A C1A C2A C3A -2(2) . . . . ?
N1A C5A C6A N2A -0.4(15) . . . . ?
N1A C5A C6A C7A 179.1(10) . . . . ?
N2A C6A C7A C8A 0.0(18) . . . . ?
N3A C11A C12A C13A 2(2) . . . . ?
N3A C15A C16A C17A -0.9(16) . . . . ?
N3A C15A C16A C21A 179.3(10) . . . . ?
N4A C24A C25A N5A 7.6(18) . . . . ?
N4A C24A C25A C26A -175.9(12) . . . . ?
N4A C24A C29A C28A 176.7(13) . . . . ?
N5A C22A C23A N4A 3.0(18) . . . . ?
N5A C22A C23A C14A -176.0(11) . . . . ?
N5A C25A C26A C27A 177.6(11) . . . . ?
N6A C30A C31A C32A 0.9(18) . . . . ?
N6A C34A C35A C36A 1.2(15) . . . . ?
N6A C34A C35A C40A -179.6(10) . . . . ?
N7A C41A C42A N8A 2(2) . . . . ?
N7A C41A C42A C33A -177.1(11) . . . . ?
N7A C44A C45A C46A 178.1(14) . . . . ?
N8A C43A C44A N7A 3(2) . . . . ?
N8A C43A C44A C45A -175.7(13) . . . . ?
N8A C43A C48A C47A 176.8(15) . . . . ?
C1A N1A C5A C4A -0.9(17) . . . . ?
C1A N1A C5A C6A 177.8(11) . . . . ?
C1A C2A C3A C4A 2(2) . . . . ?
C2A C3A C4A C5A -2(2) . . . . ?
C3A C4A C5A N1A 1.3(19) . . . . ?
C3A C4A C5A C6A -177.2(13) . . . . ?
C4A C5A C6A N2A 178.1(11) . . . . ?
C4A C5A C6A C7A -2.3(19) . . . . ?
C5A N1A C1A C2A 1(2) . . . . ?
C5A C6A C7A C8A -179.5(11) . . . . ?
C6A N2A C10A C9A -0.5(18) . . . . ?
C6A C7A C8A C9A -2(2) . . . . ?
C7A C8A C9A C10A 2(2) . . . . ?
C8A C9A C10A N2A -1(2) . . . . ?
C10A N2A C6A C5A -179.3(10) . . . . ?
C10A N2A C6A C7A 1.1(16) . . . . ?
C11A N3A C15A C14A -1.4(18) . . . . ?
C11A N3A C15A C16A 177.1(11) . . . . ?
C11A C12A C13A C14A -2(2) . . . . ?
C12A C13A C14A C15A 0(2) . . . . ?
C12A C13A C14A C23A -177.8(13) . . . . ?
C13A C14A C15A N3A 1.6(18) . . . . ?
C13A C14A C15A C16A -176.7(11) . . . . ?
C13A C14A C23A N4A -1.4(19) . . . . ?
C13A C14A C23A C22A 177.7(12) . . . . ?
C14A C15A C16A C17A 177.5(11) . . . . ?
C14A C15A C16A C21A -2.3(18) . . . . ?
C15A N3A C11A C12A 0(2) . . . . ?
C15A C14A C23A N4A -179.1(11) . . . . ?
C15A C14A C23A C22A -0.1(18) . . . . ?
C15A C16A C17A Ir1A -0.4(13) . . . . ?
C15A C16A C17A C18A 177.3(11) . . . . ?
C15A C16A C21A C20A -177.3(11) . . . . ?
C15A C16A C21A C22A 2.1(16) . . . . ?
C16A C17A C18A C19A 0.3(19) . . . . ?
C16A C21A C22A N5A 175.1(10) . . . . ?
C16A C21A C22A C23A -1.0(16) . . . . ?
C17A C16A C21A C20A 2.9(17) . . . . ?
C17A C16A C21A C22A -177.7(10) . . . . ?
C17A C18A C19A C20A 2(2) . . . . ?
C18A C19A C20A C21A -2(2) . . . . ?
C19A C20A C21A C16A -0.3(18) . . . . ?
C19A C20A C21A C22A -179.6(12) . . . . ?
C20A C21A C22A N5A -5.6(17) . . . . ?
C20A C21A C22A C23A 178.4(11) . . . . ?
C21A C16A C17A Ir1A 179.4(9) . . . . ?
C21A C16A C17A C18A -2.9(17) . . . . ?
C21A C22A C23A N4A 179.0(11) . . . . ?
C21A C22A C23A C14A 0.0(17) . . . . ?
C22A N5A C25A C24A -2.3(16) . . . . ?
C22A N5A C25A C26A -178.8(11) . . . . ?
C23A N4A C24A C25A -7.3(18) . . . . ?
C23A N4A C24A C29A -180.0(12) . . . . ?
C23A C14A C15A N3A 179.6(11) . . . . ?
C23A C14A C15A C16A 1.2(18) . . . . ?
C24A N4A C23A C14A -178.9(11) . . . . ?
C24A N4A C23A C22A 2.1(18) . . . . ?
C24A C25A C26A C27A 1.0(19) . . . . ?
C25A N5A C22A C21A -178.7(10) . . . . ?
C25A N5A C22A C23A -2.8(17) . . . . ?
C25A C24A C29A C28A 3.8(19) . . . . ?
C25A C26A C27A C28A 0(2) . . . . ?
C26A C27A C28A C29A 0(2) . . . . ?
C27A C28A C29A C24A -2(2) . . . . ?
C29A C24A C25A N5A -179.6(11) . . . . ?
C29A C24A C25A C26A -3.1(18) . . . . ?
C30A N6A C34A C33A -1.5(16) . . . . ?
C30A N6A C34A C35A -179.6(10) . . . . ?
C30A C31A C32A C33A -1.6(18) . . . . ?
C31A C32A C33A C34A 0.8(18) . . . . ?
C31A C32A C33A C42A 179.2(11) . . . . ?
C32A C33A C34A N6A 0.7(17) . . . . ?
C32A C33A C34A C35A 178.8(11) . . . . ?
C32A C33A C42A N8A -0.7(18) . . . . ?
C32A C33A C42A C41A 178.5(12) . . . . ?
C33A C34A C35A C36A -176.9(11) . . . . ?
C33A C34A C35A C40A 2.2(17) . . . . ?
C34A N6A C30A C31A 0.7(17) . . . . ?
C34A C33A C42A N8A 177.6(11) . . . . ?
C34A C33A C42A C41A -3.1(17) . . . . ?
C34A C35A C36A Ir1A -1.1(13) . . . . ?
C34A C35A C36A C37A 179.3(10) . . . . ?
C34A C35A C40A C39A 179.6(11) . . . . ?
C34A C35A C40A C41A -2.0(17) . . . . ?
C35A C36A C37A C38A 2.5(17) . . . . ?
C35A C40A C41A N7A 179.7(11) . . . . ?
C35A C40A C41A C42A -0.7(17) . . . . ?
C36A C35A C40A C39A -1.4(18) . . . . ?
C36A C35A C40A C41A 177.0(11) . . . . ?
C36A C37A C38A C39A -4(2) . . . . ?
C37A C38A C39A C40A 3(2) . . . . ?
C38A C39A C40A C35A -0.2(19) . . . . ?
C38A C39A C40A C41A -178.6(12) . . . . ?
C39A C40A C41A N7A -2.0(18) . . . . ?
C39A C40A C41A C42A 177.6(12) . . . . ?
C40A C35A C36A Ir1A 179.8(9) . . . . ?
C40A C35A C36A C37A 0.3(17) . . . . ?
C40A C41A C42A N8A -177.4(11) . . . . ?
C40A C41A C42A C33A 3.4(18) . . . . ?
C41A N7A C44A C43A -3(2) . . . . ?
C41A N7A C44A C45A 175.2(12) . . . . ?
C42A N8A C43A C44A 0(2) . . . . ?
C42A N8A C43A C48A 177.7(13) . . . . ?
C42A C33A C34A N6A -177.7(10) . . . . ?
C42A C33A C34A C35A 0.3(17) . . . . ?
C43A N8A C42A C33A 176.6(11) . . . . ?
C43A N8A C42A C41A -2.6(19) . . . . ?
C43A C44A C45A C46A -4(2) . . . . ?
C44A N7A C41A C40A -179.6(12) . . . . ?
C44A N7A C41A C42A 0.8(19) . . . . ?
C44A C43A C48A C47A -6(2) . . . . ?
C44A C45A C46A C47A -1(3) . . . . ?
C45A C46A C47A C48A 2(3) . . . . ?
C46A C47A C48A C43A 1(3) . . . . ?
C48A C43A C44A N7A -174.8(13) . . . . ?
C48A C43A C44A C45A 7(2) . . . . ?
Ir1B N1B C1B C2B 179.4(11) . . . . ?
Ir1B N1B C5B C4B 178.7(10) . . . . ?
Ir1B N1B C5B C6B -2.3(16) . . . . ?
Ir1B N2B C6B C5B 1.5(15) . . . . ?
Ir1B N2B C6B C7B -178.8(11) . . . . ?
Ir1B N2B C10B C9B -178.2(13) . . . . ?
Ir1B N3B C11B C12B 177.0(12) . . . . ?
Ir1B N3B C15B C14B -177.7(9) . . . . ?
Ir1B N3B C15B C16B 4.3(13) . . . . ?
Ir1B N6B C30B C31B 179.9(9) . . . . ?
Ir1B N6B C34B C33B 179.4(8) . . . . ?
Ir1B N6B C34B C35B -1.2(12) . . . . ?
Ir1B C17B C18B C19B -178.5(9) . . . . ?
Ir1B C36B C37B C38B 177.6(9) . . . . ?
N1B C1B C2B C3B 2(2) . . . . ?
N1B C5B C6B N2B 0.5(19) . . . . ?
N1B C5B C6B C7B -179.1(14) . . . . ?
N2B C6B C7B C8B -1(2) . . . . ?
N3B C11B C12B C13B 0(3) . . . . ?
N3B C15B C16B C17B 0.0(15) . . . . ?
N3B C15B C16B C21B 178.0(10) . . . . ?
N4B C24B C25B N5B 2.4(16) . . . . ?
N4B C24B C25B C26B -177.5(10) . . . . ?
N4B C24B C29B C28B 178.5(11) . . . . ?
N5B C22B C23B N4B 6.7(16) . . . . ?
N5B C22B C23B C14B -177.9(10) . . . . ?
N5B C25B C26B C27B 178.1(11) . . . . ?
N6B C30B C31B C32B 1(2) . . . . ?
N6B C34B C35B C36B 1.4(14) . . . . ?
N6B C34B C35B C40B 179.0(10) . . . . ?
N7B C41B C42B N8B -1.1(18) . . . . ?
N7B C41B C42B C33B -180.0(10) . . . . ?
N7B C44B C45B C46B 179.5(13) . . . . ?
N8B C43B C44B N7B 2(2) . . . . ?
N8B C43B C44B C45B -176.0(12) . . . . ?
N8B C43B C48B C47B 176.5(14) . . . . ?
C1B N1B C5B C4B 0(2) . . . . ?
C1B N1B C5B C6B 178.7(12) . . . . ?
C1B C2B C3B C4B 0(3) . . . . ?
C2B C3B C4B C5B -2(2) . . . . ?
C3B C4B C5B N1B 2(2) . . . . ?
C3B C4B C5B C6B -176.9(14) . . . . ?
C4B C5B C6B N2B 179.5(12) . . . . ?
C4B C5B C6B C7B 0(2) . . . . ?
C5B N1B C1B C2B -2(2) . . . . ?
C5B C6B C7B C8B 178.1(15) . . . . ?
C6B N2B C10B C9B 7(2) . . . . ?
C6B C7B C8B C9B 3(3) . . . . ?
C7B C8B C9B C10B 0(3) . . . . ?
C8B C9B C10B N2B -5(3) . . . . ?
C10B N2B C6B C5B 176.9(13) . . . . ?
C10B N2B C6B C7B -3(2) . . . . ?
C11B N3B C15B C14B 0.4(18) . . . . ?
C11B N3B C15B C16B -177.7(11) . . . . ?
C11B C12B C13B C14B 2(2) . . . . ?
C12B C13B C14B C15B -2(2) . . . . ?
C12B C13B C14B C23B -179.6(13) . . . . ?
C13B C14B C15B N3B 1.0(18) . . . . ?
C13B C14B C15B C16B 178.9(11) . . . . ?
C13B C14B C23B N4B -4.6(18) . . . . ?
C13B C14B C23B C22B 179.8(12) . . . . ?
C14B C15B C16B C17B -178.1(11) . . . . ?
C14B C15B C16B C21B -0.1(17) . . . . ?
C15B N3B C11B C12B -1(2) . . . . ?
C15B C14B C23B N4B 177.8(11) . . . . ?
C15B C14B C23B C22B 2.1(16) . . . . ?
C15B C16B C17B Ir1B -4.2(13) . . . . ?
C15B C16B C17B C18B 175.1(10) . . . . ?
C15B C16B C21B C20B -176.0(10) . . . . ?
C15B C16B C21B C22B 4.6(15) . . . . ?
C16B C17B C18B C19B 2.3(17) . . . . ?
C16B C21B C22B N5B 174.6(9) . . . . ?
C16B C21B C22B C23B -5.8(15) . . . . ?
C17B C16B C21B C20B 1.9(16) . . . . ?
C17B C16B C21B C22B -177.5(10) . . . . ?
C17B C18B C19B C20B -0.9(19) . . . . ?
C18B C19B C20B C21B 0.0(19) . . . . ?
C19B C20B C21B C16B -0.4(17) . . . . ?
C19B C20B C21B C22B 178.9(11) . . . . ?
C20B C21B C22B N5B -4.8(16) . . . . ?
C20B C21B C22B C23B 174.9(11) . . . . ?
C21B C16B C17B Ir1B 177.9(8) . . . . ?
C21B C16B C17B C18B -2.8(16) . . . . ?
C21B C22B C23B N4B -172.9(10) . . . . ?
C21B C22B C23B C14B 2.5(16) . . . . ?
C22B N5B C25B C24B -1.8(14) . . . . ?
C22B N5B C25B C26B 178.1(10) . . . . ?
C23B N4B C24B C25B 1.6(16) . . . . ?
C23B N4B C24B C29B -179.8(11) . . . . ?
C23B C14B C15B N3B 178.7(10) . . . . ?
C23B C14B C15B C16B -3.3(17) . . . . ?
C24B N4B C23B C14B 178.5(10) . . . . ?
C24B N4B C23B C22B -6.0(16) . . . . ?
C24B C25B C26B C27B -2.1(17) . . . . ?
C25B N5B C22B C21B 177.2(9) . . . . ?
C25B N5B C22B C23B -2.5(14) . . . . ?
C25B C24B C29B C28B -2.8(18) . . . . ?
C25B C26B C27B C28B -0.7(19) . . . . ?
C26B C27B C28B C29B 2(2) . . . . ?
C27B C28B C29B C24B 0.1(19) . . . . ?
C29B C24B C25B N5B -176.3(10) . . . . ?
C29B C24B C25B C26B 3.8(16) . . . . ?
C30B N6B C34B C33B 0.7(16) . . . . ?
C30B N6B C34B C35B -180.0(10) . . . . ?
C30B C31B C32B C33B 0(2) . . . . ?
C31B C32B C33B C34B -1.1(18) . . . . ?
C31B C32B C33B C42B 177.4(12) . . . . ?
C32B C33B C34B N6B 0.7(16) . . . . ?
C32B C33B C34B C35B -178.6(11) . . . . ?
C32B C33B C42B N8B -1.6(17) . . . . ?
C32B C33B C42B C41B 177.3(11) . . . . ?
C33B C34B C35B C36B -179.2(10) . . . . ?
C33B C34B C35B C40B -1.6(17) . . . . ?
C34B N6B C30B C31B -1.5(17) . . . . ?
C34B C33B C42B N8B 177.0(10) . . . . ?
C34B C33B C42B C41B -4.1(16) . . . . ?
C34B C35B C36B Ir1B -0.9(12) . . . . ?
C34B C35B C36B C37B 177.8(10) . . . . ?
C34B C35B C40B C39B -177.0(10) . . . . ?
C34B C35B C40B C41B 1.8(16) . . . . ?
C35B C36B C37B C38B -0.9(17) . . . . ?
C35B C40B C41B N7B -179.0(11) . . . . ?
C35B C40B C41B C42B -3.2(16) . . . . ?
C36B C35B C40B C39B 0.4(17) . . . . ?
C36B C35B C40B C41B 179.2(10) . . . . ?
C36B C37B C38B C39B 1(2) . . . . ?
C37B C38B C39B C40B 0.0(19) . . . . ?
C38B C39B C40B C35B -0.6(17) . . . . ?
C38B C39B C40B C41B -179.3(11) . . . . ?
C39B C40B C41B N7B -0.2(17) . . . . ?
C39B C40B C41B C42B 175.6(11) . . . . ?
C40B C35B C36B Ir1B -178.4(9) . . . . ?
C40B C35B C36B C37B 0.3(16) . . . . ?
C40B C41B C42B N8B -176.8(10) . . . . ?
C40B C41B C42B C33B 4.3(16) . . . . ?
C41B N7B C44B C43B -2.1(19) . . . . ?
C41B N7B C44B C45B 175.9(11) . . . . ?
C42B N8B C43B C44B -1.2(19) . . . . ?
C42B N8B C43B C48B 179.6(12) . . . . ?
C42B C33B C34B N6B -178.0(10) . . . . ?
C42B C33B C34B C35B 2.7(16) . . . . ?
C43B N8B C42B C33B 179.7(11) . . . . ?
C43B N8B C42B C41B 0.8(17) . . . . ?
C43B C44B C45B C46B -2(2) . . . . ?
C44B N7B C41B C40B 177.4(10) . . . . ?
C44B N7B C41B C42B 1.7(17) . . . . ?
C44B C43B C48B C47B -3(2) . . . . ?
C44B C45B C46B C47B 1(2) . . . . ?
C45B C46B C47B C48B -1(3) . . . . ?
C46B C47B C48B C43B 2(3) . . . . ?
C48B C43B C44B N7B -178.9(13) . . . . ?
C48B C43B C44B C45B 3(2) . . . . ?
Ir1C N1C C1C C2C 176(3) . . . . ?
Ir1C N1C C5C C4C -176(2) . . . . ?
Ir1C N1C C5C C6C 7(2) . . . . ?
Ir1C N3C C11C C12C 168(4) . . . . ?
Ir1C N3C C15C C16C 8(5) . . . . ?
Ir1C N3C C15C C14C -175(4) . . . . ?
Ir1C C17C C18C C19C 177.1(10) . . . . ?
Ir1C N6C C30C C31C -176.7(5) . . . . ?
Ir1C N6C C34C C33C 177.0(4) . . . . ?
Ir1C N6C C34C C35C -3.5(6) . . . . ?
Ir1C C36C C37C C38C 175.2(7) . . . . ?
Ir1C N1D C1D C2D -179(2) . . . . ?
Ir1C N1D C5D C4D 180(2) . . . . ?
Ir1C N1D C5D C6D -11(3) . . . . ?
Ir1C N3D C11D C12D -168(2) . . . . ?
Ir1C N3D C15D C14D 169.1(19) . . . . ?
N1C C1C C2C C3C 0.0 . . . . ?
N1C C5C C6C C7C 175.8(17) . . . . ?
N1C C5C C6C N2C -12(2) . . . . ?
C1C N1C C5C C4C 0.0 . . . . ?
C1C N1C C5C C6C -177(2) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C N1C 0.0 . . . . ?
C3C C4C C5C C6C 177(3) . . . . ?
C4C C5C C6C C7C -1(3) . . . . ?
C4C C5C C6C N2C 171.0(18) . . . . ?
C5C N1C C1C C2C 0.0 . . . . ?
C5C C6C C7C C8C 172(2) . . . . ?
C5C C6C N2C Ir1C 11(2) . . . . ?
C5C C6C N2C C10C -173(2) . . . . ?
C6C C7C C8C C9C 0.0 . . . . ?
C7C C6C N2C Ir1C -176.1(16) . . . . ?
C7C C6C N2C C10C 0.0 . . . . ?
C7C C8C C9C C10C 0.0 . . . . ?
C8C C9C C10C N2C 0.0 . . . . ?
C9C C10C N2C Ir1C 175.5(19) . . . . ?
C9C C10C N2C C6C 0.0 . . . . ?
N2C C6C C7C C8C 0.0 . . . . ?
N3C C11C C12C C13C -1(8) . . . . ?
C11C N3C C15C C16C 173(5) . . . . ?
C11C N3C C15C C14C -10(6) . . . . ?
C11C C12C C13C C14C 0(8) . . . . ?
C12C C13C C14C C23C -179(6) . . . . ?
C12C C13C C14C C15C -4(7) . . . . ?
C13C C14C C15C N3C 9(7) . . . . ?
C13C C14C C15C C16C -174(6) . . . . ?
C16C C21C C22C N5C 174.1(11) . . . . ?
C16C C21C C22C C23C -13(3) . . . . ?
C16C C21C C20C C19C -2.8(19) . . . . ?
C16C C17C C18C C19C -0.3(19) . . . . ?
C21C C16C C15C N3C 171(3) . . . . ?
C21C C16C C15C C14C -6(6) . . . . ?
C21C C16C C17C Ir1C -178.9(11) . . . . ?
C21C C16C C17C C18C -1(2) . . . . ?
C21C C22C N5C C25C 172(3) . . . . ?
C21C C22C C23C N4C -173(3) . . . . ?
C21C C22C C23C C14C 10(5) . . . . ?
C22C C21C C20C C19C 176(2) . . . . ?
C22C N5C C25C C24C 0.0 . . . . ?
C22C N5C C25C C26C -178(3) . . . . ?
C22C C23C C14C C13C 172(4) . . . . ?
C22C C23C C14C C15C -3(7) . . . . ?
N5C C22C C23C N4C 0.0 . . . . ?
N5C C22C C23C C14C -177(4) . . . . ?
N5C C25C C24C N4C 0.0 . . . . ?
N5C C25C C24C C29C -173(3) . . . . ?
N5C C25C C26C C27C 178(3) . . . . ?
C25C C24C N4C C23C 0.0 . . . . ?
C25C C24C C29C C28C -7(5) . . . . ?
C25C C26C C27C C28C -6(5) . . . . ?
C24C C25C C26C C27C 1(4) . . . . ?
C24C N4C C23C C22C 0.0 . . . . ?
C24C N4C C23C C14C 178(4) . . . . ?
N4C C24C C29C C28C -179(3) . . . . ?
N4C C23C C14C C13C -6(6) . . . . ?
N4C C23C C14C C15C 179(4) . . . . ?
C23C C22C N5C C25C 0.0 . . . . ?
C23C C14C C15C N3C -176(6) . . . . ?
C23C C14C C15C C16C 1(7) . . . . ?
C15C N3C C11C C12C 6(6) . . . . ?
C15C C16C C21C C22C 12(4) . . . . ?
C15C C16C C21C C20C -170(3) . . . . ?
C15C C16C C17C Ir1C -6(3) . . . . ?
C15C C16C C17C C18C 171(3) . . . . ?
C17C C16C C21C C22C -176(2) . . . . ?
C17C C16C C21C C20C 3(2) . . . . ?
C17C C16C C15C N3C -2(6) . . . . ?
C17C C16C C15C C14C -178(3) . . . . ?
C17C C18C C19C C20C 0(2) . . . . ?
C18C C19C C20C C21C 2(2) . . . . ?
C20C C21C C22C N5C -5(2) . . . . ?
C20C C21C C22C C23C 168.0(17) . . . . ?
C26C C25C C24C N4C 178(3) . . . . ?
C26C C25C C24C C29C 5(3) . . . . ?
C26C C27C C28C C29C 4(6) . . . . ?
C27C C28C C29C C24C 2(5) . . . . ?
C29C C24C N4C C23C 172(3) . . . . ?
N6C C30C C31C C32C 0.0 . . . . ?
N6C C34C C35C C36C -0.2(8) . . . . ?
N6C C34C C35C C40C 179.4(5) . . . . ?
C30C N6C C34C C33C 0.0 . . . . ?
C30C N6C C34C C35C 179.5(7) . . . . ?
C30C C31C C32C C33C 0.0 . . . . ?
C31C C32C C33C C34C 0.0 . . . . ?
C31C C32C C33C C42C 177.4(7) . . . . ?
C32C C33C C34C N6C 0.0 . . . . ?
C32C C33C C34C C35C -179.4(8) . . . . ?
C32C C33C C42C C41C 179.6(3) . . . . ?
C32C C33C C42C N8C -1.6(8) . . . . ?
C33C C34C C35C C36C 179.2(5) . . . . ?
C33C C34C C35C C40C -1.2(9) . . . . ?
C33C C42C N8C C43C -179.5(9) . . . . ?
C34C N6C C30C C31C 0.0 . . . . ?
C34C C33C C42C C41C -3.0(5) . . . . ?
C34C C33C C42C N8C 175.9(6) . . . . ?
C34C C35C C36C Ir1C 3.7(7) . . . . ?
C34C C35C C36C C37C 179.6(8) . . . . ?
C34C C35C C40C C39C -179.6(8) . . . . ?
C34C C35C C40C C41C -0.7(8) . . . . ?
C35C C36C C37C C38C 0.0 . . . . ?
C35C C40C C41C C42C 0.6(6) . . . . ?
C35C C40C C41C N7C -177.0(7) . . . . ?
C36C C35C C40C C39C 0.0 . . . . ?
C36C C35C C40C C41C 178.9(7) . . . . ?
C36C C37C C38C C39C 0.0 . . . . ?
C37C C38C C39C C40C 0.0 . . . . ?
C38C C39C C40C C35C 0.0 . . . . ?
C38C C39C C40C C41C -178.8(7) . . . . ?
C39C C40C C41C C42C 179.4(4) . . . . ?
C39C C40C C41C N7C 1.9(9) . . . . ?
C40C C35C C36C Ir1C -175.9(6) . . . . ?
C40C C35C C36C C37C 0.0 . . . . ?
C40C C41C C42C C33C 1.3(5) . . . . ?
C40C C41C C42C N8C -177.5(8) . . . . ?
C40C C41C N7C C44C 179.1(9) . . . . ?
C41C C42C N8C C43C -0.7(14) . . . . ?
C41C N7C C44C C43C -2.6(16) . . . . ?
C41C N7C C44C C45C 178.9(7) . . . . ?
C42C C33C C34C N6C -177.6(6) . . . . ?
C42C C33C C34C C35C 3.0(7) . . . . ?
C42C C41C N7C C44C 1.4(13) . . . . ?
C42C N8C C43C C44C -0.4(15) . . . . ?
C42C N8C C43C C48C -179.8(8) . . . . ?
N7C C41C C42C C33C 179.0(7) . . . . ?
N7C C41C C42C N8C 0.2(8) . . . . ?
N7C C44C C45C C46C 178.5(12) . . . . ?
N8C C43C C44C N7C 2.2(15) . . . . ?
N8C C43C C44C C45C -179.4(12) . . . . ?
N8C C43C C48C C47C 179.4(12) . . . . ?
C43C C44C C45C C46C 0.0 . . . . ?
C44C C43C C48C C47C 0.0 . . . . ?
C44C C45C C46C C47C 0.0 . . . . ?
C45C C46C C47C C48C 0.0 . . . . ?
C46C C47C C48C C43C 0.0 . . . . ?
C48C C43C C44C N7C -178.4(13) . . . . ?
C48C C43C C44C C45C 0.0 . . . . ?
N1D C1D C2D C3D 0.0 . . . . ?
N1D C5D C6D C7D 178.9(18) . . . . ?
N1D C5D C6D N2D 5(3) . . . . ?
C1D N1D C5D C4D 0.0 . . . . ?
C1D N1D C5D C6D 170(2) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D N1D 0.0 . . . . ?
C3D C4D C5D C6D -169(3) . . . . ?
C4D C5D C6D C7D -12(3) . . . . ?
C4D C5D C6D N2D 174.3(17) . . . . ?
C5D N1D C1D C2D 0.0 . . . . ?
C5D C6D C7D C8D -174(3) . . . . ?
C5D C6D N2D Ir1C 4(2) . . . . ?
C5D C6D N2D C10D 174(2) . . . . ?
C6D C7D C8D C9D 0.0 . . . . ?
C7D C6D N2D Ir1C -171(2) . . . . ?
C7D C6D N2D C10D 0.0 . . . . ?
C7D C8D C9D C10D 0.0 . . . . ?
C8D C9D C10D N2D 0.0 . . . . ?
C9D C10D N2D Ir1C 171(2) . . . . ?
C9D C10D N2D C6D 0.0 . . . . ?
N2D C6D C7D C8D 0.0 . . . . ?
N3D C11D C12D C13D 0.0 . . . . ?
C11D N3D C15D C14D 0.0 . . . . ?
C11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C12D C13D C14D C23D -176(4) . . . . ?
C13D C14D C15D N3D 0.0 . . . . ?
C13D C14D C23D N4D -5(4) . . . . ?
C13D C14D C23D C22D 176(3) . . . . ?
C15D N3D C11D C12D 0.0 . . . . ?
C15D C14D C23D N4D 179(2) . . . . ?
C15D C14D C23D C22D 1(3) . . . . ?
N4D C24D C25D N5D 8(4) . . . . ?
N4D C24D C25D C26D -177(3) . . . . ?
N4D C24D C29D C28D 177(2) . . . . ?
N5D C22D C23D C14D -176(3) . . . . ?
N5D C22D C23D N4D 6(3) . . . . ?
N5D C25D C26D C27D 176(3) . . . . ?
C22D N5D C25D C24D -11(3) . . . . ?
C22D N5D C25D C26D 174(2) . . . . ?
C23D C14D C15D N3D 176(4) . . . . ?
C23D N4D C24D C25D 2(4) . . . . ?
C23D N4D C24D C29D -175(2) . . . . ?
C24D N4D C23D C14D 173(3) . . . . ?
C24D N4D C23D C22D -9(3) . . . . ?
C24D C25D C26D C27D 0.0 . . . . ?
C25D N5D C22D C23D 5(3) . . . . ?
C25D C24D C29D C28D 0.0 . . . . ?
C25D C26D C27D C28D 0.0 . . . . ?
C26D C27D C28D C29D 0.0 . . . . ?
C27D C28D C29D C24D 0.0 . . . . ?
C29D C24D C25D N5D -176(3) . . . . ?
C29D C24D C25D C26D 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2431328'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla la Mancha
Spain
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H20 Ir N4 O4, C F3 O3 S, C3 H6 O'
_chemical_formula_sum            'C40 H26 F3 Ir N4 O8 S'
_chemical_formula_weight         971.91
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.853(16)
_cell_length_b                   22.71(4)
_cell_length_c                   20.71(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.96(3)
_cell_angle_gamma                90
_cell_volume                     4112(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.05
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    3.366
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2042
_diffrn_reflns_av_unetI/netI     0.1669
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3831
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        19.990
_diffrn_reflns_theta_max         19.990
_diffrn_reflns_theta_min         2.496
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2224
_reflns_number_total             3831
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruekr, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         3831
_refine_ls_number_restraints     544
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      0.880
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.2020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O5(0.5) C39(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C41(0.5)
 H41A(0.5) H41B(0.5) H41C(0.5) O6(0.5) C42(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5)
 Fixed U11: C51(0.150115)
 Fixed U12: C51(0)
 Fixed U13: C51(-0.000366)
 Fixed U22: C51(0.15)
 Fixed U23: C51(0)
 Fixed U33: C51(0.15)
 Fixed Uiso: H1(0.098) H2(0.135) H3(0.126) H4(0.133) H7(0.126) H8(0.173)
 H9(0.144) H10(0.108) H11(0.084) H12(0.105) H13(0.124) H18(0.112) H19(0.099)
 H20(0.08) H24(0.099) H25(0.126) H26(0.129) H31(0.113) H32(0.105) H33(0.091)
 C51(0.15) H40A(0.186) H40B(0.186) H40C(0.186) H41A(0.24) H41B(0.24) H41C(0.24)
 H43A(0.172) H43B(0.172) H43C(0.172) H44A(0.21) H44B(0.21) H44C(0.21)
 Fixed X: H1(1.258204) H2(1.429971) H3(1.437782) H4(1.255062) H7(1.022014)
 H8(0.809413) H9(0.633294) H10(0.687216) H11(0.734139) H12(0.603709)
 H13(0.682637) H18(1.16298) H19(1.257458) H20(1.173768) H24(1.270277)
 H25(1.34211) H26(1.187793) H31(0.488569) H32(0.465009) H33(0.638688)
 C51(0.92308) H40A(0.620282) H40B(0.624704) H40C(0.743448) H41A(0.41563)
 H41B(0.40269) H41C(0.315769) H43A(0.664538) H43B(0.531342) H43C(0.606448)
 H44A(0.606378) H44B(0.508471) H44C(0.433043)
 Fixed Y: H1(0.865903) H2(0.832611) H3(0.734984) H4(0.667986) H7(0.62437)
 H8(0.5821) H9(0.636334) H10(0.734528) H11(0.801625) H12(0.858195)
 H13(0.956847) H18(1.065528) H19(1.001688) H20(0.904278) H24(0.767614)
 H25(0.717946) H26(0.721166) H31(0.844214) H32(0.896582) H33(0.884935)
 C51(0.43542) H40A(0.451197) H40B(0.413343) H40C(0.401574) H41A(0.433365)
 H41B(0.371752) H41C(0.383595) H43A(0.501052) H43B(0.457163) H43C(0.494286)
 H44A(0.58077) H44B(0.62442) H44C(0.590477)
 Fixed Z: H1(0.35593) H2(0.288249) H3(0.262379) H4(0.293143) H7(0.308104)
 H8(0.329014) H9(0.373604) H10(0.402998) H11(0.273113) H12(0.190463)
 H13(0.182641) H18(0.434673) H19(0.517353) H20(0.514718) H24(0.479007)
 H25(0.580644) H26(0.65826) H31(0.565662) H32(0.468543) H33(0.398458)
 C51(0.39296) H40A(0.537279) H40B(0.600858) H40C(0.553536) H41A(0.469743)
 H41B(0.435167) H41C(0.494306) H43A(0.193264) H43B(0.16855) H43C(0.118159)
 H44A(0.234384) H44B(0.186265) H44C(0.23896)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.96192(9) 0.82316(4) 0.40516(4) 0.0636(4) Uani 1 1 d . . . . .
O1 O 0.8004(19) 1.0573(7) 0.2260(9) 0.121(6) Uani 1 1 d . . . . .
O2 O 1.008(2) 1.0983(7) 0.3280(8) 0.119(6) Uani 1 1 d . . . . .
O3 O 0.9388(19) 0.7401(8) 0.7037(8) 0.116(6) Uani 1 1 d . . . . .
O4 O 0.649(2) 0.7811(9) 0.6648(8) 0.129(6) Uani 1 1 d . . . . .
N1 N 1.1380(18) 0.7932(8) 0.3526(7) 0.066(4) Uani 1 1 d . . . . .
N2 N 0.8894(18) 0.7363(7) 0.3742(8) 0.067(4) Uani 1 1 d . . . . .
N3 N 0.8569(18) 0.8657(7) 0.3219(7) 0.064(4) Uani 1 1 d . . . . .
N4 N 1.0557(19) 0.7863(7) 0.4928(7) 0.065(4) Uani 1 1 d . . . . .
C1 C 1.251(2) 0.8276(11) 0.3398(10) 0.081(6) Uani 1 1 d . . . . .
H1 H 1.258204 0.865903 0.355930 0.098 Uiso 1 1 calc R U . . .
C2 C 1.360(3) 0.8067(12) 0.3018(14) 0.113(9) Uani 1 1 d . . . . .
H2 H 1.429971 0.832611 0.288249 0.135 Uiso 1 1 calc R U . . .
C3 C 1.362(3) 0.7485(12) 0.2850(12) 0.105(8) Uani 1 1 d . . . . .
H3 H 1.437782 0.734984 0.262379 0.126 Uiso 1 1 calc R U . . .
C4 C 1.251(3) 0.7082(12) 0.3012(12) 0.111(8) Uani 1 1 d . . . . .
H4 H 1.255062 0.667986 0.293143 0.133 Uiso 1 1 calc R U . . .
C5 C 1.127(3) 0.7369(10) 0.3327(11) 0.086(6) Uani 1 1 d . . . . .
C6 C 0.993(3) 0.7036(10) 0.3461(10) 0.077(6) Uani 1 1 d . . . . .
C7 C 0.955(3) 0.6463(11) 0.3287(13) 0.105(8) Uani 1 1 d . . . . .
H7 H 1.022014 0.624370 0.308104 0.126 Uiso 1 1 calc R U . . .
C8 C 0.828(4) 0.6215(13) 0.3397(17) 0.144(12) Uani 1 1 d . . . . .
H8 H 0.809413 0.582100 0.329014 0.173 Uiso 1 1 calc R U . . .
C9 C 0.725(3) 0.6533(12) 0.3667(15) 0.120(10) Uani 1 1 d . . . . .
H9 H 0.633294 0.636334 0.373604 0.144 Uiso 1 1 calc R U . . .
C10 C 0.757(3) 0.7123(11) 0.3844(11) 0.090(7) Uani 1 1 d . . . . .
H10 H 0.687216 0.734528 0.402998 0.108 Uiso 1 1 calc R U . . .
C11 C 0.754(2) 0.8418(10) 0.2722(9) 0.070(5) Uani 1 1 d . . . . .
H11 H 0.734139 0.801625 0.273113 0.084 Uiso 1 1 calc R U . . .
C12 C 0.679(2) 0.8745(11) 0.2217(11) 0.087(6) Uani 1 1 d . . . . .
H12 H 0.603709 0.858195 0.190463 0.105 Uiso 1 1 calc R U . . .
C13 C 0.723(3) 0.9348(12) 0.2192(11) 0.103(7) Uani 1 1 d . . . . .
H13 H 0.682637 0.956847 0.182641 0.124 Uiso 1 1 calc R U . . .
C18 C 1.132(3) 1.0263(11) 0.4319(11) 0.094(6) Uani 1 1 d . . . . .
H18 H 1.162980 1.065528 0.434673 0.112 Uiso 1 1 calc R U . . .
C19 C 1.189(3) 0.9882(10) 0.4819(10) 0.083(6) Uani 1 1 d . . . . .
H19 H 1.257458 1.001688 0.517353 0.099 Uiso 1 1 calc R U . . .
C20 C 1.142(2) 0.9289(9) 0.4794(10) 0.067(5) Uani 1 1 d . . . . .
H20 H 1.173768 0.904278 0.514718 0.080 Uiso 1 1 calc R U . . .
C21 C 1.048(2) 0.9067(9) 0.4245(10) 0.065(4) Uani 1 1 d . . . . .
C23 C 0.8866(16) 0.9258(5) 0.3208(7) 0.063(4) Uani 1 1 d G . . . .
C14 C 0.8252(15) 0.9633(7) 0.2703(6) 0.085(6) Uani 1 1 d G . . . .
C15 C 0.8649(18) 1.0225(6) 0.2726(7) 0.090(6) Uani 1 1 d G . . . .
C16 C 0.9661(18) 1.0443(5) 0.3252(8) 0.097(7) Uani 1 1 d G . . . .
C17 C 1.0276(15) 1.0069(6) 0.3756(6) 0.071(5) Uani 1 1 d G . . . .
C22 C 0.9878(15) 0.9476(6) 0.3734(6) 0.073(5) Uani 1 1 d G . . . .
C24 C 1.201(2) 0.7645(10) 0.5085(11) 0.083(6) Uani 1 1 d . . . . .
H24 H 1.270277 0.767614 0.479007 0.099 Uiso 1 1 calc R U . . .
C25 C 1.247(3) 0.7363(12) 0.5716(12) 0.105(8) Uani 1 1 d . . . . .
H25 H 1.342110 0.717946 0.580644 0.126 Uiso 1 1 calc R U . . .
C26 C 1.155(3) 0.7367(12) 0.6169(13) 0.108(8) Uani 1 1 d . . . . .
H26 H 1.187793 0.721166 0.658260 0.129 Uiso 1 1 calc R U . . .
C27 C 1.013(3) 0.7597(10) 0.6020(10) 0.079(6) Uani 1 1 d . . . . .
C28 C 0.905(3) 0.7602(12) 0.6483(12) 0.100(7) Uani 1 1 d . . . . .
C29 C 0.748(3) 0.7872(11) 0.6276(12) 0.099(7) Uani 1 1 d . . . . .
C30 C 0.702(3) 0.8165(10) 0.5636(11) 0.082(6) Uani 1 1 d . . . . .
C31 C 0.568(3) 0.8444(11) 0.5411(12) 0.094(7) Uani 1 1 d . . . . .
H31 H 0.488569 0.844214 0.565662 0.113 Uiso 1 1 calc R U . . .
C32 C 0.551(2) 0.8731(10) 0.4810(11) 0.088(6) Uani 1 1 d . . . . .
H32 H 0.465009 0.896582 0.468543 0.105 Uiso 1 1 calc R U . . .
C33 C 0.657(2) 0.8676(9) 0.4396(11) 0.076(6) Uani 1 1 d . . . . .
H33 H 0.638688 0.884935 0.398458 0.091 Uiso 1 1 calc R U . . .
C34 C 0.791(2) 0.8364(9) 0.4587(9) 0.069(5) Uani 1 1 d . . . . .
C35 C 0.815(2) 0.8135(9) 0.5214(10) 0.069(5) Uani 1 1 d . . . . .
C36 C 0.964(2) 0.7855(10) 0.5416(10) 0.074(5) Uani 1 1 d . . . . .
S1 S 0.7514(13) 0.4421(5) 0.3381(7) 0.194(5) Uani 1 1 d D . . . .
F11 F 1.010(3) 0.3935(10) 0.3718(16) 0.287(13) Uani 1 1 d D . . . .
F12 F 1.003(3) 0.4849(10) 0.3997(14) 0.335(16) Uani 1 1 d D . . . .
F13 F 0.899(3) 0.4188(14) 0.4514(9) 0.318(15) Uani 1 1 d D . . . .
O11 O 0.675(3) 0.3861(10) 0.3373(17) 0.311(19) Uani 1 1 d D . . . .
O12 O 0.808(4) 0.4596(14) 0.2784(13) 0.319(17) Uani 1 1 d D . . . .
O13 O 0.669(3) 0.4904(10) 0.3666(16) 0.255(14) Uani 1 1 d D . . . .
C51 C 0.923080 0.435420 0.392960 0.150 Uani 1 1 d D . . . .
O5 O 0.526(5) 0.3230(18) 0.528(2) 0.17(2) Uani 0.5 1 d D . P . .
C39 C 0.538(5) 0.371(2) 0.521(2) 0.073(14) Uiso 0.5 1 d D . P . .
C40 C 0.640(5) 0.413(2) 0.556(3) 0.12(2) Uani 0.5 1 d D . P . .
H40A H 0.620282 0.451197 0.537279 0.186 Uiso 0.5 1 calc R U P . .
H40B H 0.624704 0.413343 0.600858 0.186 Uiso 0.5 1 calc R U P . .
H40C H 0.743448 0.401574 0.553536 0.186 Uiso 0.5 1 calc R U P . .
C41 C 0.407(6) 0.392(3) 0.476(3) 0.16(2) Uiso 0.5 1 d D . P . .
H41A H 0.415630 0.433365 0.469743 0.240 Uiso 0.5 1 calc R U P . .
H41B H 0.402690 0.371752 0.435167 0.240 Uiso 0.5 1 calc R U P . .
H41C H 0.315769 0.383595 0.494306 0.240 Uiso 0.5 1 calc R U P . .
O6 O 0.351(4) 0.5508(18) 0.1367(16) 0.125(13) Uani 0.5 1 d D . P . .
C42 C 0.467(6) 0.541(2) 0.164(2) 0.117(17) Uani 0.5 1 d D . P . .
C43 C 0.576(4) 0.494(2) 0.161(2) 0.115(17) Uani 0.5 1 d D . P . .
H43A H 0.664538 0.501052 0.193264 0.172 Uiso 0.5 1 calc R U P . .
H43B H 0.531342 0.457163 0.168550 0.172 Uiso 0.5 1 calc R U P . .
H43C H 0.606448 0.494286 0.118159 0.172 Uiso 0.5 1 calc R U P . .
C44 C 0.507(6) 0.588(2) 0.210(2) 0.140(18) Uani 0.5 1 d D . P . .
H44A H 0.606378 0.580770 0.234384 0.210 Uiso 0.5 1 calc R U P . .
H44B H 0.508471 0.624420 0.186265 0.210 Uiso 0.5 1 calc R U P . .
H44C H 0.433043 0.590477 0.238960 0.210 Uiso 0.5 1 calc R U P . .


_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 N1 2.146(15) . ?
Ir1 N2 2.142(16) . ?
Ir1 N3 2.066(15) . ?
Ir1 N4 2.053(16) . ?
Ir1 C21 2.06(2) . ?
Ir1 C34 2.035(19) . ?
O1 C15 1.307(17) . ?
O2 C16 1.278(18) . ?
O3 C28 1.23(2) . ?
O4 C29 1.26(3) . ?
N1 C1 1.32(2) . ?
N1 C5 1.34(3) . ?
N2 C6 1.38(2) . ?
N2 C10 1.33(2) . ?
N3 C11 1.38(2) . ?
N3 C23 1.390(18) . ?
N4 C24 1.37(2) . ?
N4 C36 1.39(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.42(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.37(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.42(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.51(3) . ?
C5 C6 1.47(3) . ?
C6 C7 1.38(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.30(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.35(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.41(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.37(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.43(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.44(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.38(3) . ?
C18 C17 1.44(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.41(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.40(2) . ?
C21 C22 1.44(2) . ?
C23 C14 1.3900 . ?
C23 C22 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C22 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.45(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.34(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.35(3) . ?
C27 C28 1.45(3) . ?
C27 C36 1.39(3) . ?
C28 C29 1.52(3) . ?
C29 C30 1.48(3) . ?
C30 C31 1.36(3) . ?
C30 C35 1.43(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.39(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.37(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.38(3) . ?
C34 C35 1.38(3) . ?
C35 C36 1.46(3) . ?
S1 O11 1.44(2) . ?
S1 O12 1.46(2) . ?
S1 O13 1.49(2) . ?
S1 C51 1.757(10) . ?
F11 C51 1.338(19) . ?
F12 C51 1.322(18) . ?
F13 C51 1.318(18) . ?
O5 C39 1.12(4) . ?
C39 C40 1.42(5) . ?
C39 C41 1.44(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O6 C42 1.12(4) . ?
C42 C43 1.44(5) . ?
C42 C44 1.44(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N1 76.4(7) . . ?
N3 Ir1 N1 89.6(6) . . ?
N3 Ir1 N2 96.1(6) . . ?
N4 Ir1 N1 95.4(6) . . ?
N4 Ir1 N2 87.1(6) . . ?
N4 Ir1 N3 174.6(6) . . ?
C21 Ir1 N1 96.6(7) . . ?
C21 Ir1 N2 172.3(7) . . ?
C21 Ir1 N3 80.5(7) . . ?
C21 Ir1 N4 96.8(7) . . ?
C34 Ir1 N1 170.0(8) . . ?
C34 Ir1 N2 94.9(7) . . ?
C34 Ir1 N3 96.3(7) . . ?
C34 Ir1 N4 79.1(8) . . ?
C34 Ir1 C21 92.4(8) . . ?
C1 N1 Ir1 122.9(15) . . ?
C1 N1 C5 121.3(19) . . ?
C5 N1 Ir1 115.8(14) . . ?
C6 N2 Ir1 115.7(14) . . ?
C10 N2 Ir1 123.9(16) . . ?
C10 N2 C6 120(2) . . ?
C11 N3 Ir1 126.8(14) . . ?
C11 N3 C23 118.6(16) . . ?
C23 N3 Ir1 114.4(11) . . ?
C24 N4 Ir1 126.3(14) . . ?
C24 N4 C36 117.1(19) . . ?
C36 N4 Ir1 116.5(14) . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 121(2) . . ?
C2 C1 H1 119.6 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 122(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 123.3 . . ?
C3 C4 C5 113(2) . . ?
C5 C4 H4 123.3 . . ?
N1 C5 C4 122(2) . . ?
N1 C5 C6 117.0(19) . . ?
C6 C5 C4 121(2) . . ?
N2 C6 C5 114(2) . . ?
C7 C6 N2 118(2) . . ?
C7 C6 C5 128(2) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 C6 123(3) . . ?
C8 C7 H7 118.4 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 120(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 120(3) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 120(2) . . ?
N2 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N3 C11 H11 118.5 . . ?
C12 C11 N3 123(2) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 121.7 . . ?
C11 C12 C13 117(2) . . ?
C13 C12 H12 121.7 . . ?
C12 C13 H13 118.4 . . ?
C12 C13 C14 123(2) . . ?
C14 C13 H13 118.4 . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 122(2) . . ?
C17 C18 H18 119.2 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 121(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 Ir1 130.3(16) . . ?
C20 C21 C22 117.9(18) . . ?
C22 C21 Ir1 111.6(13) . . ?
C14 C23 N3 124.1(12) . . ?
C14 C23 C22 120.0 . . ?
C22 C23 N3 115.8(12) . . ?
C23 C14 C13 114.0(15) . . ?
C23 C14 C15 120.0 . . ?
C15 C14 C13 126.0(15) . . ?
O1 C15 C14 118.7(14) . . ?
O1 C15 C16 121.2(14) . . ?
C16 C15 C14 120.0 . . ?
O2 C16 C15 121.6(14) . . ?
O2 C16 C17 118.4(14) . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C18 123.2(15) . . ?
C16 C17 C22 120.0 . . ?
C22 C17 C18 116.8(15) . . ?
C23 C22 C21 117.6(13) . . ?
C17 C22 C21 122.4(13) . . ?
C17 C22 C23 120.0 . . ?
N4 C24 H24 120.3 . . ?
N4 C24 C25 119(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 121(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119(3) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 122(2) . . ?
C26 C27 C36 121(2) . . ?
C36 C27 C28 117(2) . . ?
O3 C28 C27 122(3) . . ?
O3 C28 C29 119(2) . . ?
C27 C28 C29 119(2) . . ?
O4 C29 C28 118(2) . . ?
O4 C29 C30 119(2) . . ?
C30 C29 C28 123(2) . . ?
C31 C30 C29 128(2) . . ?
C31 C30 C35 118(2) . . ?
C35 C30 C29 114(2) . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119(2) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 122(2) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 Ir1 126.7(16) . . ?
C35 C34 Ir1 115.7(15) . . ?
C35 C34 C33 117.6(19) . . ?
C30 C35 C36 122(2) . . ?
C34 C35 C30 122(2) . . ?
C34 C35 C36 115.8(19) . . ?
N4 C36 C27 122(2) . . ?
N4 C36 C35 112.8(19) . . ?
C27 C36 C35 125(2) . . ?
O11 S1 O12 117.1(15) . . ?
O11 S1 O13 113.3(14) . . ?
O11 S1 C51 106.9(12) . . ?
O12 S1 O13 112.8(14) . . ?
O12 S1 C51 101.2(18) . . ?
O13 S1 C51 103.5(15) . . ?
F11 C51 S1 109.3(14) . . ?
F12 C51 S1 112.8(12) . . ?
F12 C51 F11 108.5(13) . . ?
F12 C51 F13 107.9(13) . . ?
F13 C51 S1 111.7(14) . . ?
F13 C51 F11 106.4(14) . . ?
O5 C39 C40 131(5) . . ?
O5 C39 C41 108(5) . . ?
C40 C39 C41 120(4) . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O6 C42 C43 134(5) . . ?
O6 C42 C44 107(5) . . ?
C43 C42 C44 118(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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 N1 C1 C2 -176.6(17) . . . . ?
Ir1 N1 C5 C4 -173.8(17) . . . . ?
Ir1 N1 C5 C6 3(3) . . . . ?
Ir1 N2 C6 C5 -9(2) . . . . ?
Ir1 N2 C6 C7 176.6(17) . . . . ?
Ir1 N2 C10 C9 -175.1(18) . . . . ?
Ir1 N3 C11 C12 173.9(15) . . . . ?
Ir1 N3 C23 C14 -178.5(7) . . . . ?
Ir1 N3 C23 C22 3.3(14) . . . . ?
Ir1 N4 C24 C25 -176.2(16) . . . . ?
Ir1 N4 C36 C27 177.5(16) . . . . ?
Ir1 N4 C36 C35 -2(2) . . . . ?
Ir1 C21 C22 C23 -0.4(15) . . . . ?
Ir1 C21 C22 C17 179.4(8) . . . . ?
Ir1 C34 C35 C30 -176.6(16) . . . . ?
Ir1 C34 C35 C36 3(2) . . . . ?
O1 C15 C16 O2 -4.7(18) . . . . ?
O1 C15 C16 C17 177.0(16) . . . . ?
O2 C16 C17 C18 2.0(18) . . . . ?
O2 C16 C17 C22 -178.3(17) . . . . ?
O3 C28 C29 O4 -9(4) . . . . ?
O3 C28 C29 C30 175(2) . . . . ?
O4 C29 C30 C31 8(4) . . . . ?
O4 C29 C30 C35 -171(2) . . . . ?
N1 C1 C2 C3 -9(4) . . . . ?
N1 C5 C6 N2 4(3) . . . . ?
N1 C5 C6 C7 178(2) . . . . ?
N2 C6 C7 C8 -2(4) . . . . ?
N3 C11 C12 C13 5(3) . . . . ?
N3 C23 C14 C13 1.8(17) . . . . ?
N3 C23 C14 C15 -178.2(14) . . . . ?
N3 C23 C22 C21 -1.9(15) . . . . ?
N3 C23 C22 C17 178.3(13) . . . . ?
N4 C24 C25 C26 -7(4) . . . . ?
C1 N1 C5 C4 6(3) . . . . ?
C1 N1 C5 C6 -176.5(19) . . . . ?
C1 C2 C3 C4 4(4) . . . . ?
C2 C3 C4 C5 5(4) . . . . ?
C3 C4 C5 N1 -10(3) . . . . ?
C3 C4 C5 C6 173(2) . . . . ?
C4 C5 C6 N2 -179(2) . . . . ?
C4 C5 C6 C7 -5(4) . . . . ?
C5 N1 C1 C2 3(3) . . . . ?
C5 C6 C7 C8 -176(3) . . . . ?
C6 N2 C10 C9 1(3) . . . . ?
C6 C7 C8 C9 3(5) . . . . ?
C7 C8 C9 C10 -2(5) . . . . ?
C8 C9 C10 N2 0(4) . . . . ?
C10 N2 C6 C5 175.0(19) . . . . ?
C10 N2 C6 C7 1(3) . . . . ?
C11 N3 C23 C14 -4(2) . . . . ?
C11 N3 C23 C22 177.9(12) . . . . ?
C11 C12 C13 C14 -8(3) . . . . ?
C12 C13 C14 C23 4(3) . . . . ?
C12 C13 C14 C15 -176.0(17) . . . . ?
C13 C14 C15 O1 3(2) . . . . ?
C13 C14 C15 C16 -179.9(17) . . . . ?
C18 C19 C20 C21 5(3) . . . . ?
C18 C17 C22 C21 -0.1(17) . . . . ?
C18 C17 C22 C23 179.6(14) . . . . ?
C19 C18 C17 C16 178.5(16) . . . . ?
C19 C18 C17 C22 -1(2) . . . . ?
C19 C20 C21 Ir1 179.2(15) . . . . ?
C19 C20 C21 C22 -6(3) . . . . ?
C20 C21 C22 C23 -176.1(13) . . . . ?
C20 C21 C22 C17 4(2) . . . . ?
C23 N3 C11 C12 0(3) . . . . ?
C23 C14 C15 O1 -177.1(16) . . . . ?
C23 C14 C15 C16 0.0 . . . . ?
C14 C23 C22 C21 179.8(14) . . . . ?
C14 C23 C22 C17 0.0 . . . . ?
C14 C15 C16 O2 178.3(18) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 -179.6(15) . . . . ?
C15 C16 C17 C22 0.0 . . . . ?
C16 C17 C22 C21 -179.8(14) . . . . ?
C16 C17 C22 C23 0.0 . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C22 C23 C14 C13 179.9(15) . . . . ?
C22 C23 C14 C15 0.0 . . . . ?
C24 N4 C36 C27 -5(3) . . . . ?
C24 N4 C36 C35 175.8(17) . . . . ?
C24 C25 C26 C27 5(4) . . . . ?
C25 C26 C27 C28 179(3) . . . . ?
C25 C26 C27 C36 -3(4) . . . . ?
C26 C27 C28 O3 1(4) . . . . ?
C26 C27 C28 C29 180(2) . . . . ?
C26 C27 C36 N4 3(3) . . . . ?
C26 C27 C36 C35 -178(2) . . . . ?
C27 C28 C29 O4 171(2) . . . . ?
C27 C28 C29 C30 -4(4) . . . . ?
C28 C27 C36 N4 -178(2) . . . . ?
C28 C27 C36 C35 1(3) . . . . ?
C28 C29 C30 C31 -177(2) . . . . ?
C28 C29 C30 C35 4(3) . . . . ?
C29 C30 C31 C32 175(2) . . . . ?
C29 C30 C35 C34 177(2) . . . . ?
C29 C30 C35 C36 -2(3) . . . . ?
C30 C31 C32 C33 9(4) . . . . ?
C30 C35 C36 N4 178.8(18) . . . . ?
C30 C35 C36 C27 -1(3) . . . . ?
C31 C30 C35 C34 -2(3) . . . . ?
C31 C30 C35 C36 179(2) . . . . ?
C31 C32 C33 C34 -5(3) . . . . ?
C32 C33 C34 Ir1 -179.9(16) . . . . ?
C32 C33 C34 C35 -3(3) . . . . ?
C33 C34 C35 C30 6(3) . . . . ?
C33 C34 C35 C36 -174.7(18) . . . . ?
C34 C35 C36 N4 -1(3) . . . . ?
C34 C35 C36 C27 -180(2) . . . . ?
C35 C30 C31 C32 -6(3) . . . . ?
C36 N4 C24 C25 6(3) . . . . ?
C36 C27 C28 O3 -178(2) . . . . ?
C36 C27 C28 C29 1(3) . . . . ?
O11 S1 C51 F11 61.3(19) . . . . ?
O11 S1 C51 F12 -178(2) . . . . ?
O11 S1 C51 F13 -56(2) . . . . ?
O12 S1 C51 F11 -61.8(18) . . . . ?
O12 S1 C51 F12 59(2) . . . . ?
O12 S1 C51 F13 -179.3(19) . . . . ?
O13 S1 C51 F11 -178.9(16) . . . . ?
O13 S1 C51 F12 -58(2) . . . . ?
O13 S1 C51 F13 63.7(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2431329'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla la Mancha
Spain
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H18 Cl Ir N2 O5 S, C2 H6 O S'
_chemical_formula_sum            'C30 H24 Cl Ir N2 O6 S2'
_chemical_formula_weight         800.28
_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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8665(19)
_cell_length_b                   14.973(3)
_cell_length_c                   20.940(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.731(3)
_cell_angle_gamma                90
_cell_volume                     2778.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.13
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    5.101
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8322.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16202
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.374
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.980
_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           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3286
_reflns_number_total             4805
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.029
_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)+(0.0155P)²+26.3427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_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 0.43160(5) 0.43405(3) 0.28222(2) 0.03012(15) Uani 1 1 d . . . . .
Cl1 Cl 0.5427(4) 0.54704(18) 0.21281(16) 0.0451(8) Uani 1 1 d . . . . .
S1 S 0.3476(3) 0.3460(2) 0.19294(15) 0.0357(7) Uani 1 1 d . . . . .
O1 O -0.0072(12) 0.6711(8) 0.4512(6) 0.089(4) Uani 1 1 d . . . . .
O2 O 0.2635(13) 0.6983(7) 0.5153(5) 0.085(4) Uani 1 1 d . . . . .
O3 O 0.8063(10) 0.0978(6) 0.4001(5) 0.062(3) Uani 1 1 d . . . . .
O4 O 0.5474(11) 0.0904(6) 0.4634(5) 0.070(3) Uani 1 1 d . . . . .
O5 O 0.1851(9) 0.3259(6) 0.1892(5) 0.058(3) Uani 1 1 d . . . . .
N1 N 0.2419(11) 0.5107(6) 0.2901(5) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.6202(10) 0.3571(6) 0.2913(5) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.1182(12) 0.5148(8) 0.2512(6) 0.036(3) Uani 1 1 d . . . . .
H1 H 0.1195 0.4830 0.2131 0.043 Uiso 1 1 calc R U . . .
C2 C -0.0078(13) 0.5620(9) 0.2637(6) 0.047(3) Uani 1 1 d . . . . .
H2 H -0.0883 0.5637 0.2342 0.057 Uiso 1 1 calc R U . . .
C3 C -0.0153(15) 0.6080(9) 0.3215(7) 0.051(4) Uani 1 1 d . . . . .
H3 H -0.1022 0.6389 0.3318 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1080(15) 0.6067(8) 0.3627(7) 0.046(3) Uani 1 1 d . . . . .
C5 C 0.1100(17) 0.6487(9) 0.4263(7) 0.055(4) Uani 1 1 d . . . . .
C6 C 0.2579(16) 0.6571(9) 0.4671(7) 0.050(4) Uani 1 1 d . . . . .
C7 C 0.3937(15) 0.6104(8) 0.4387(6) 0.043(3) Uani 1 1 d . . . . .
C8 C 0.3779(13) 0.5577(8) 0.3833(6) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.2378(11) 0.5598(8) 0.3457(6) 0.033(3) Uani 1 1 d . . . . .
C10 C 0.4933(12) 0.5058(7) 0.3600(6) 0.032(3) Uani 1 1 d . . . . .
C11 C 0.6294(14) 0.5104(8) 0.3945(7) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.7096 0.4760 0.3809 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6516(14) 0.5626(9) 0.4470(7) 0.052(4) Uani 1 1 d . . . . .
H12 H 0.7471 0.5667 0.4664 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5313(17) 0.6101(9) 0.4720(6) 0.055(4) Uani 1 1 d . . . . .
H13 H 0.5432 0.6410 0.5103 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7490(14) 0.3689(8) 0.2617(6) 0.041(3) Uani 1 1 d . . . . .
H14 H 0.7574 0.4161 0.2331 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8735(13) 0.3115(9) 0.2727(6) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.9634 0.3215 0.2520 0.055 Uiso 1 1 calc R U . . .
C16 C 0.8615(14) 0.2420(8) 0.3132(6) 0.047(3) Uani 1 1 d . . . . .
H16 H 0.9431 0.2038 0.3205 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7295(13) 0.2278(8) 0.3434(6) 0.039(3) Uani 1 1 d . . . . .
C18 C 0.7099(15) 0.1535(8) 0.3895(7) 0.046(3) Uani 1 1 d . . . . .
C19 C 0.5575(16) 0.1479(8) 0.4231(7) 0.048(4) Uani 1 1 d . . . . .
C20 C 0.4392(14) 0.2103(8) 0.4058(6) 0.040(3) Uani 1 1 d . . . . .
C21 C 0.4633(12) 0.2787(7) 0.3607(5) 0.028(3) Uani 1 1 d . . . . .
C22 C 0.6089(12) 0.2865(7) 0.3316(6) 0.031(3) Uani 1 1 d . . . . .
C23 C 0.3547(11) 0.3417(7) 0.3432(6) 0.031(3) Uani 1 1 d . . . . .
C24 C 0.2173(13) 0.3356(8) 0.3725(6) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.1416 0.3764 0.3618 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1899(14) 0.2688(8) 0.4180(6) 0.043(3) Uani 1 1 d . . . . .
H25 H 0.0975 0.2664 0.4379 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2996(14) 0.2073(8) 0.4331(6) 0.045(3) Uani 1 1 d . . . . .
H26 H 0.2795 0.1624 0.4623 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3960(15) 0.3866(8) 0.1178(6) 0.050(4) Uani 1 1 d . . . . .
H27A H 0.3441 0.4419 0.1094 0.075 Uiso 1 1 calc R U . . .
H27B H 0.3675 0.3438 0.0855 0.075 Uiso 1 1 calc R U . . .
H27C H 0.5029 0.3965 0.1172 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4438(16) 0.2437(7) 0.1905(7) 0.060(4) Uani 1 1 d . . . . .
H28A H 0.5479 0.2542 0.1815 0.089 Uiso 1 1 calc R U . . .
H28B H 0.3990 0.2067 0.1576 0.089 Uiso 1 1 calc R U . . .
H28C H 0.4372 0.2141 0.2310 0.089 Uiso 1 1 calc R U . . .
S2 S 0.8813(5) 0.3964(3) 0.1115(3) 0.0902(15) Uani 1 1 d . . . . .
O6 O 0.7744(11) 0.3196(7) 0.1127(5) 0.080(3) Uani 1 1 d . . . . .
C29 C 1.0057(16) 0.3785(11) 0.0495(8) 0.081(5) Uani 1 1 d . . . . .
H29A H 1.0538 0.3215 0.0550 0.122 Uiso 1 1 calc R U . . .
H29B H 1.0808 0.4247 0.0500 0.122 Uiso 1 1 calc R U . . .
H29C H 0.9507 0.3795 0.0093 0.122 Uiso 1 1 calc R U . . .
C30 C 0.7913(17) 0.4870(10) 0.0783(9) 0.088(6) Uani 1 1 d . . . . .
H30A H 0.7451 0.4703 0.0379 0.132 Uiso 1 1 calc R U . . .
H30B H 0.8631 0.5338 0.0718 0.132 Uiso 1 1 calc R U . . .
H30C H 0.7151 0.5076 0.1064 0.132 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 Cl1 2.456(3) . ?
Ir1 S1 2.388(3) . ?
Ir1 N1 2.048(10) . ?
Ir1 N2 2.035(9) . ?
Ir1 C10 2.012(12) . ?
Ir1 C23 2.015(12) . ?
S1 O5 1.472(8) . ?
S1 C27 1.753(12) . ?
S1 C28 1.756(11) . ?
O1 C5 1.223(15) . ?
O2 C6 1.183(15) . ?
O3 C18 1.210(13) . ?
O4 C19 1.210(14) . ?
N1 C1 1.347(14) . ?
N1 C9 1.378(14) . ?
N2 C14 1.327(14) . ?
N2 C22 1.358(14) . ?
C1 C2 1.354(15) . ?
C2 C3 1.396(18) . ?
C3 C4 1.373(18) . ?
C4 C5 1.472(18) . ?
C4 C9 1.403(15) . ?
C5 C6 1.55(2) . ?
C6 C7 1.528(17) . ?
C7 C8 1.406(16) . ?
C7 C13 1.387(17) . ?
C8 C9 1.451(15) . ?
C8 C10 1.386(15) . ?
C10 C11 1.390(16) . ?
C11 C12 1.358(17) . ?
C12 C13 1.397(17) . ?
C14 C15 1.413(15) . ?
C15 C16 1.349(16) . ?
C16 C17 1.364(16) . ?
C17 C18 1.486(17) . ?
C17 C22 1.401(14) . ?
C18 C19 1.545(18) . ?
C19 C20 1.442(17) . ?
C20 C21 1.415(15) . ?
C20 C26 1.379(16) . ?
C21 C22 1.448(14) . ?
C21 C23 1.389(14) . ?
C23 C24 1.383(15) . ?
C24 C25 1.410(16) . ?
C25 C26 1.369(16) . ?
S2 O6 1.490(10) . ?
S2 C29 1.750(14) . ?
S2 C30 1.712(14) . ?

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
S1 Ir1 Cl1 92.19(11) . . ?
N1 Ir1 Cl1 90.4(3) . . ?
N1 Ir1 S1 97.7(3) . . ?
N2 Ir1 Cl1 95.9(3) . . ?
N2 Ir1 S1 89.8(3) . . ?
N2 Ir1 N1 170.0(4) . . ?
C10 Ir1 Cl1 90.4(3) . . ?
C10 Ir1 S1 177.0(3) . . ?
C10 Ir1 N1 80.8(4) . . ?
C10 Ir1 N2 91.4(4) . . ?
C10 Ir1 C23 86.7(4) . . ?
C23 Ir1 Cl1 175.7(3) . . ?
C23 Ir1 S1 90.8(3) . . ?
C23 Ir1 N1 92.3(4) . . ?
C23 Ir1 N2 81.1(4) . . ?
O5 S1 Ir1 115.9(4) . . ?
O5 S1 C27 106.8(6) . . ?
O5 S1 C28 107.2(6) . . ?
C27 S1 Ir1 115.6(4) . . ?
C27 S1 C28 98.3(6) . . ?
C28 S1 Ir1 111.3(5) . . ?
C1 N1 Ir1 129.2(8) . . ?
C1 N1 C9 116.4(10) . . ?
C9 N1 Ir1 114.2(8) . . ?
C14 N2 Ir1 126.6(9) . . ?
C14 N2 C22 118.4(10) . . ?
C22 N2 Ir1 115.0(7) . . ?
N1 C1 C2 124.6(12) . . ?
C1 C2 C3 119.1(12) . . ?
C4 C3 C2 118.7(13) . . ?
C3 C4 C5 123.4(13) . . ?
C3 C4 C9 119.4(13) . . ?
C9 C4 C5 117.2(13) . . ?
O1 C5 C4 121.0(14) . . ?
O1 C5 C6 117.3(13) . . ?
C4 C5 C6 121.3(12) . . ?
O2 C6 C5 121.7(13) . . ?
O2 C6 C7 123.9(14) . . ?
C7 C6 C5 114.4(12) . . ?
C8 C7 C6 121.2(12) . . ?
C13 C7 C6 119.8(13) . . ?
C13 C7 C8 118.5(12) . . ?
C7 C8 C9 119.8(11) . . ?
C10 C8 C7 123.3(11) . . ?
C10 C8 C9 116.7(11) . . ?
N1 C9 C4 121.6(11) . . ?
N1 C9 C8 113.8(10) . . ?
C4 C9 C8 124.6(12) . . ?
C8 C10 Ir1 113.5(8) . . ?
C8 C10 C11 115.3(11) . . ?
C11 C10 Ir1 131.2(9) . . ?
C12 C11 C10 123.5(13) . . ?
C11 C12 C13 120.2(13) . . ?
C7 C13 C12 118.9(13) . . ?
N2 C14 C15 121.4(12) . . ?
C16 C15 C14 119.7(12) . . ?
C15 C16 C17 119.8(12) . . ?
C16 C17 C18 122.4(11) . . ?
C16 C17 C22 118.8(12) . . ?
C22 C17 C18 118.8(11) . . ?
O3 C18 C17 122.6(12) . . ?
O3 C18 C19 120.2(13) . . ?
C17 C18 C19 117.2(11) . . ?
O4 C19 C18 116.1(13) . . ?
O4 C19 C20 124.6(13) . . ?
C20 C19 C18 119.3(12) . . ?
C21 C20 C19 120.9(11) . . ?
C26 C20 C19 122.0(12) . . ?
C26 C20 C21 117.1(12) . . ?
C20 C21 C22 119.6(11) . . ?
C23 C21 C20 123.3(10) . . ?
C23 C21 C22 117.0(10) . . ?
N2 C22 C17 121.8(10) . . ?
N2 C22 C21 114.1(10) . . ?
C17 C22 C21 124.1(11) . . ?
C21 C23 Ir1 112.8(8) . . ?
C24 C23 Ir1 130.2(9) . . ?
C24 C23 C21 116.9(11) . . ?
C23 C24 C25 121.3(12) . . ?
C26 C25 C24 119.8(11) . . ?
C25 C26 C20 121.5(12) . . ?
O6 S2 C29 108.1(7) . . ?
O6 S2 C30 109.2(7) . . ?
C30 S2 C29 96.6(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



# start Validation Reply Form
_vrf_PLAT342_1                   
;
PROBLEM:
PLAT342_ALERT_3_B
RESPONSE: for this alert and related, 
For compound 1, it was necessary to measure several crystals due to the 
loss of crystallinity observed during data acquisition, even at low 
temperature. For the best selected crystal, the data obtained allowed to solve 
the structure with sufficient accuracy to support the conclusions 
formed in the main body of the paper.    
;
_vrf_THETM01_2                   
;
PROBLEM:
THETM01_ALERT_3_A  
RESPONSE:
Several crystallizations have been carried out under different conditions for compound 2 
and only very small-sized crystals have been obtained. The largest crystal 
available still diffracted quite weakly at high angle.
Despite the low resolution and low diffraction intensity, the data obtained have 
allowed us to identify the formation of compound 2.
;
# end Validation Reply Form
