# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_st38_p-1
_database_code_depnum_ccdc_archive 'CCDC 2052165'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H49 Ir N4 O6 S, 3(C H2 Cl2), 0.27(H2 O)'
_chemical_formula_sum            'C74 H55.54 Cl6 Ir N4 O6.27 S'
_chemical_formula_weight         1538.04
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3617(4)
_cell_length_b                   11.4387(4)
_cell_length_c                   25.1626(9)
_cell_angle_alpha                87.1280(10)
_cell_angle_beta                 82.5430(10)
_cell_angle_gamma                82.4970(10)
_cell_volume                     3213.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9495
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0708 before and 0.0402 after correction. The Ratio of minimum to maximum transmission is 0.8285. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1545
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38911
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.540
_diffrn_reflns_theta_min         2.291
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16922
_reflns_number_total             19375
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         19375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.043
_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)+(0.0412P)²+9.7386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1028
_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. Others
 Fixed Sof: O0AA(0.27) H0AA(0.27) H0AB(0.27)
3.a Riding coordinates:
 O0AA(H0AA,H0AB)
3.b Secondary CH2 refined with riding coordinates:
 C02I(H02A,H02B), C02J(H02E,H02F), C02K(H02C,H02D)
3.c Aromatic/amide H refined with riding coordinates:
 C65(H65), C52(H52), C2(H2), C9(H9), C29(H29), C32(H32), C43(H43), C4(H4),
 C5(H5), C18(H18), C36(H36), C51(H51), C62(H62), C16(H16), C19(H19), C25(H25),
 C59(H59), C10(H10), C37(H37), C22(H22), C40(H40), C50(H50), C17(H17), C24(H24),
  C49(H49), C58(H58), C23(H23), C13(H13), C31(H31), C39(H39), C69(H69),
 C38(H38), C44(H44), C45(H45), C11(H11), C12(H12), C46(H46), C57(H57), C67(H67),
  C66(H66)
3.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C71(H71A,H71B,H71C)
;
_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
Ir1 Ir 0.36218(2) 0.43858(2) 0.23771(2) 0.01075(4) Uani 1 1 d . . . . .
S1 S 0.69461(11) 0.12229(11) 0.22256(5) 0.0318(2) Uani 1 1 d . . . . .
Cl00 Cl 0.62800(13) 0.95608(12) 0.54200(6) 0.0451(3) Uani 1 1 d . . . . .
Cl1 Cl 0.39834(14) 1.00975(14) 0.60750(6) 0.0547(4) Uani 1 1 d . . . . .
Cl2 Cl 0.05421(15) 0.16352(16) 0.00169(6) 0.0558(4) Uani 1 1 d . . . . .
Cl3 Cl 0.14242(14) 0.05660(16) -0.10153(6) 0.0553(4) Uani 1 1 d . . . . .
Cl4 Cl 0.59100(17) 0.78003(15) 0.07671(7) 0.0616(4) Uani 1 1 d . . . . .
Cl5 Cl 0.50515(15) 1.01677(13) 0.11845(7) 0.0586(4) Uani 1 1 d . . . . .
O3 O 0.4962(2) 0.2928(2) 0.25486(10) 0.0148(5) Uani 1 1 d . . . . .
O4 O 0.3993(2) 0.5070(2) 0.31047(9) 0.0152(5) Uani 1 1 d . . . . .
O5 O 0.0905(2) 0.2370(2) 0.11274(11) 0.0187(5) Uani 1 1 d . . . . .
N1 N 0.2115(2) 0.4019(3) 0.28669(11) 0.0122(5) Uani 1 1 d . . . . .
O6 O 0.2430(3) 0.8736(2) 0.15901(11) 0.0222(6) Uani 1 1 d . . . . .
N3 N 0.5041(3) 0.4785(3) 0.18232(11) 0.0130(5) Uani 1 1 d . . . . .
N2 N 0.0510(3) 0.4757(3) 0.34102(11) 0.0136(5) Uani 1 1 d . . . . .
C34 C 0.1389(3) 0.5003(3) 0.30105(13) 0.0121(6) Uani 1 1 d . . . . .
O2 O 0.7252(3) 0.4957(3) 0.50026(12) 0.0288(6) Uani 1 1 d . . . . .
N4 N 0.6219(3) 0.4205(3) 0.10820(11) 0.0136(5) Uani 1 1 d . . . . .
C1 C 0.3205(3) 0.3691(3) 0.17260(13) 0.0126(6) Uani 1 1 d . . . . .
C33 C 0.1579(3) 0.6084(3) 0.27015(13) 0.0131(6) Uani 1 1 d . . . . .
C28 C 0.2571(3) 0.5887(3) 0.22895(13) 0.0122(6) Uani 1 1 d . . . . .
C53 C 0.2045(3) 0.1846(3) 0.31372(13) 0.0134(6) Uani 1 1 d . . . . .
C42 C -0.0001(3) 0.2803(3) 0.38839(14) 0.0160(7) Uani 1 1 d . . . . .
C41 C 0.0666(3) 0.3537(3) 0.35084(13) 0.0139(6) Uani 1 1 d . . . . .
C48 C 0.1428(3) 0.1090(3) 0.35084(14) 0.0163(7) Uani 1 1 d . . . . .
O1 O 0.6444(3) 0.6676(3) 0.53660(12) 0.0312(7) Uani 1 1 d . . . . .
C65 C 0.4056(3) 0.6597(3) 0.39026(13) 0.0128(6) Uani 1 1 d . . . . .
H65 H 0.349814 0.676789 0.365024 0.015 Uiso 1 1 calc R U . . .
C3 C 0.1946(3) 0.2781(3) 0.12054(14) 0.0153(6) Uani 1 1 d . . . . .
C52 C 0.2988(3) 0.1369(3) 0.27579(14) 0.0168(7) Uani 1 1 d . . . . .
H52 H 0.338678 0.187859 0.250672 0.020 Uiso 1 1 calc R U . . .
C54 C 0.1649(3) 0.3091(3) 0.31627(13) 0.0121(6) Uani 1 1 d . . . . .
C2 C 0.2116(3) 0.3285(3) 0.16754(14) 0.0146(6) Uani 1 1 d . . . . .
H2 H 0.148904 0.335450 0.196528 0.018 Uiso 1 1 calc R U . . .
C7 C 0.5136(3) 0.4149(3) 0.13794(13) 0.0137(6) Uani 1 1 d . . . . .
C14 C 0.6848(3) 0.4924(3) 0.13479(13) 0.0134(6) Uani 1 1 d . . . . .
C30 C 0.2088(3) 0.7899(3) 0.19679(14) 0.0172(7) Uani 1 1 d . . . . .
C9 C 0.6462(3) 0.4318(3) 0.01069(13) 0.0161(7) Uani 1 1 d . . . . .
H9 H 0.620759 0.514180 0.011714 0.019 Uiso 1 1 calc R U . . .
C27 C 0.6090(3) 0.5294(3) 0.17997(13) 0.0132(6) Uani 1 1 d . . . . .
C35 C -0.0247(3) 0.5661(3) 0.37184(14) 0.0155(6) Uani 1 1 d . . . . .
C29 C 0.2788(3) 0.6805(3) 0.19244(13) 0.0152(6) Uani 1 1 d . . . . .
H29 H 0.342440 0.668758 0.164008 0.018 Uiso 1 1 calc R U . . .
C32 C 0.0886(3) 0.7188(3) 0.27455(14) 0.0163(7) Uani 1 1 d . . . . .
H32 H 0.024281 0.731496 0.302639 0.020 Uiso 1 1 calc R U . . .
C43 C -0.1012(3) 0.3239(4) 0.42403(15) 0.0205(7) Uani 1 1 d . . . . .
H43 H -0.128008 0.406157 0.424031 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8041(3) 0.5215(3) 0.12239(13) 0.0141(6) Uani 1 1 d . . . . .
C60 C 0.6813(3) 0.2075(3) 0.27686(14) 0.0170(7) Uani 1 1 d . . . . .
C61 C 0.5756(3) 0.2967(3) 0.28606(14) 0.0152(6) Uani 1 1 d . . . . .
C6 C 0.4121(3) 0.3577(3) 0.12847(13) 0.0135(6) Uani 1 1 d . . . . .
C8 C 0.6573(3) 0.3650(3) 0.05787(13) 0.0143(6) Uani 1 1 d . . . . .
C26 C 0.6385(3) 0.6178(3) 0.21269(13) 0.0133(6) Uani 1 1 d . . . . .
C4 C 0.2857(3) 0.2656(3) 0.07761(14) 0.0167(7) Uani 1 1 d . . . . .
H4 H 0.273336 0.230029 0.045810 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3939(3) 0.3050(3) 0.08144(14) 0.0160(6) Uani 1 1 d . . . . .
H5 H 0.456161 0.296568 0.052267 0.019 Uiso 1 1 calc R U . . .
C47 C 0.0411(3) 0.1570(3) 0.38838(14) 0.0178(7) Uani 1 1 d . . . . .
C18 C 1.0428(3) 0.5662(4) 0.11061(16) 0.0213(7) Uani 1 1 d . . . . .
H18 H 1.124457 0.578640 0.107521 0.026 Uiso 1 1 calc R U . . .
C36 C -0.1377(3) 0.6063(3) 0.35837(14) 0.0183(7) Uani 1 1 d . . . . .
H36 H -0.168146 0.571718 0.330276 0.022 Uiso 1 1 calc R U . . .
C51 C 0.3334(3) 0.0171(3) 0.27489(15) 0.0190(7) Uani 1 1 d . . . . .
H51 H 0.396981 -0.014312 0.249206 0.023 Uiso 1 1 calc R U . . .
C62 C 0.5719(3) 0.3774(3) 0.32707(14) 0.0185(7) Uani 1 1 d . . . . .
H62 H 0.634555 0.365334 0.349110 0.022 Uiso 1 1 calc R U . . .
C63 C 0.4841(3) 0.4733(3) 0.33805(13) 0.0149(6) Uani 1 1 d . . . . .
C16 C 0.8867(3) 0.4775(3) 0.07846(14) 0.0165(7) Uani 1 1 d . . . . .
H16 H 0.860954 0.431737 0.052696 0.020 Uiso 1 1 calc R U . . .
C20 C 0.8417(3) 0.5953(3) 0.15902(14) 0.0154(6) Uani 1 1 d . . . . .
C68 C 0.5616(3) 0.6096(3) 0.46255(14) 0.0172(7) Uani 1 1 d . . . . .
C19 C 0.9631(3) 0.6132(3) 0.15247(15) 0.0200(7) Uani 1 1 d . . . . .
H19 H 0.990910 0.659006 0.177610 0.024 Uiso 1 1 calc R U . . .
C25 C 0.5544(3) 0.6794(3) 0.25072(13) 0.0158(6) Uani 1 1 d . . . . .
H25 H 0.475329 0.658688 0.257334 0.019 Uiso 1 1 calc R U . . .
C59 C 0.7809(4) 0.1846(4) 0.30715(18) 0.0292(10) Uani 1 1 d . . . . .
H59 H 0.790439 0.224625 0.338205 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6728(3) 0.3763(4) -0.03780(15) 0.0242(8) Uani 1 1 d . . . . .
H10 H 0.665882 0.420892 -0.070373 0.029 Uiso 1 1 calc R U . . .
C37 C -0.2057(3) 0.6980(4) 0.38667(15) 0.0229(8) Uani 1 1 d . . . . .
H37 H -0.283273 0.726680 0.377785 0.027 Uiso 1 1 calc R U . . .
C55 C -0.0064(3) 0.2503(4) 0.15500(16) 0.0227(8) Uani 1 1 d . . . . .
H55A H -0.076712 0.222233 0.143546 0.034 Uiso 1 1 calc R U . . .
H55B H -0.025389 0.333734 0.163741 0.034 Uiso 1 1 calc R U . . .
H55C H 0.016311 0.204084 0.186763 0.034 Uiso 1 1 calc R U . . .
C64 C 0.4864(3) 0.5511(3) 0.38402(13) 0.0163(7) Uani 1 1 d . . . . .
C22 C 0.7841(3) 0.7430(3) 0.23085(15) 0.0188(7) Uani 1 1 d . . . . .
H22 H 0.862308 0.765798 0.224331 0.023 Uiso 1 1 calc R U . . .
C21 C 0.7554(3) 0.6506(3) 0.20177(13) 0.0146(6) Uani 1 1 d . . . . .
C40 C 0.0215(4) 0.6145(3) 0.41307(15) 0.0207(7) Uani 1 1 d . . . . .
H40 H 0.099166 0.586062 0.421909 0.025 Uiso 1 1 calc R U . . .
C50 C 0.2747(4) -0.0590(3) 0.31202(16) 0.0215(7) Uani 1 1 d . . . . .
H50 H 0.299297 -0.141645 0.311716 0.026 Uiso 1 1 calc R U . . .
C17 C 1.0035(3) 0.5004(4) 0.07292(15) 0.0197(7) Uani 1 1 d . . . . .
H17 H 1.057657 0.471210 0.043175 0.024 Uiso 1 1 calc R U . . .
C24 C 0.5852(3) 0.7692(3) 0.27845(14) 0.0184(7) Uani 1 1 d . . . . .
H24 H 0.527752 0.809491 0.304301 0.022 Uiso 1 1 calc R U . . .
C49 C 0.1817(3) -0.0134(3) 0.34876(16) 0.0208(7) Uani 1 1 d . . . . .
H49 H 0.142525 -0.065658 0.373443 0.025 Uiso 1 1 calc R U . . .
C58 C 0.8647(4) 0.0900(4) 0.28238(17) 0.0245(8) Uani 1 1 d . . . . .
H58 H 0.936484 0.058480 0.296337 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7006(3) 0.8012(3) 0.26865(15) 0.0192(7) Uani 1 1 d . . . . .
H23 H 0.721875 0.862887 0.287963 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6959(3) 0.2447(3) 0.05761(15) 0.0210(7) Uani 1 1 d . . . . .
H13 H 0.704620 0.200817 0.090223 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1138(3) 0.8100(3) 0.23775(14) 0.0176(7) Uani 1 1 d . . . . .
H31 H 0.066899 0.885048 0.240493 0.021 Uiso 1 1 calc R U . . .
C39 C -0.0493(4) 0.7061(4) 0.44110(17) 0.0277(9) Uani 1 1 d . . . . .
H39 H -0.020049 0.739849 0.469731 0.033 Uiso 1 1 calc R U . . .
C69 C 0.5648(3) 0.5278(4) 0.42265(14) 0.0190(7) Uani 1 1 d . . . . .
H69 H 0.619606 0.457484 0.421879 0.023 Uiso 1 1 calc R U . . .
C38 C -0.1617(4) 0.7481(4) 0.42761(16) 0.0272(9) Uani 1 1 d . . . . .
H38 H -0.208652 0.811354 0.446516 0.033 Uiso 1 1 calc R U . . .
C44 C -0.1615(4) 0.2481(4) 0.45888(16) 0.0244(8) Uani 1 1 d . . . . .
H44 H -0.229637 0.278075 0.482538 0.029 Uiso 1 1 calc R U . . .
C45 C -0.1219(4) 0.1271(4) 0.45916(17) 0.0285(9) Uani 1 1 d . . . . .
H45 H -0.163673 0.075032 0.482927 0.034 Uiso 1 1 calc R U . . .
C56 C 0.1735(4) 0.9862(3) 0.15872(16) 0.0243(8) Uani 1 1 d . . . . .
H56A H 0.207037 1.035456 0.129032 0.036 Uiso 1 1 calc R U . . .
H56B H 0.174671 1.023924 0.192742 0.036 Uiso 1 1 calc R U . . .
H56C H 0.090873 0.976996 0.154190 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7099(4) 0.2551(4) -0.03909(16) 0.0286(9) Uani 1 1 d . . . . .
H11 H 0.727217 0.217086 -0.072412 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7214(4) 0.1901(4) 0.00880(17) 0.0286(9) Uani 1 1 d . . . . .
H12 H 0.746889 0.107627 0.007927 0.034 Uiso 1 1 calc R U . . .
C46 C -0.0230(4) 0.0829(4) 0.42535(16) 0.0248(8) Uani 1 1 d . . . . .
H46 H 0.003254 0.000643 0.426736 0.030 Uiso 1 1 calc R U . . .
C57 C 0.8305(4) 0.0507(4) 0.23719(18) 0.0286(9) Uani 1 1 d . . . . .
H57 H 0.876436 -0.009559 0.216026 0.034 Uiso 1 1 calc R U . . .
C70 C 0.6517(4) 0.5826(4) 0.50097(16) 0.0248(8) Uani 1 1 d . . . . .
C67 C 0.4826(4) 0.7114(4) 0.46388(16) 0.0229(8) Uani 1 1 d . . . . .
H67 H 0.483403 0.766331 0.490864 0.027 Uiso 1 1 calc R U . . .
C71 C 0.7349(4) 0.6516(4) 0.57225(19) 0.0332(10) Uani 1 1 d . . . . .
H71A H 0.813940 0.636235 0.551336 0.050 Uiso 1 1 calc R U . . .
H71B H 0.721389 0.584537 0.597094 0.050 Uiso 1 1 calc R U . . .
H71C H 0.730920 0.723120 0.592623 0.050 Uiso 1 1 calc R U . . .
C66 C 0.4022(4) 0.7357(4) 0.42701(16) 0.0266(8) Uani 1 1 d . . . . .
H66 H 0.346593 0.805464 0.428510 0.032 Uiso 1 1 calc R U . . .
C02I C 0.5359(5) 0.9192(5) 0.6010(2) 0.0389(11) Uani 1 1 d . . . . .
H02A H 0.521624 0.835821 0.600175 0.047 Uiso 1 1 calc R U . . .
H02B H 0.577410 0.927638 0.632612 0.047 Uiso 1 1 calc R U . . .
C02J C 0.5465(5) 0.8668(5) 0.1338(2) 0.0468(13) Uani 1 1 d . . . . .
H02E H 0.478042 0.835066 0.155587 0.056 Uiso 1 1 calc R U . . .
H02F H 0.613284 0.859548 0.155908 0.056 Uiso 1 1 calc R U . . .
C02K C 0.0194(7) 0.1285(7) -0.0609(2) 0.0630(18) Uani 1 1 d . . . . .
H02C H -0.011254 0.201927 -0.079757 0.076 Uiso 1 1 calc R U . . .
H02D H -0.045091 0.077081 -0.055375 0.076 Uiso 1 1 calc R U . . .
O0AA O 0.5036(10) 0.9679(10) 0.0198(4) 0.029(2) Uiso 0.27 1 d . . P A -1
H0AA H 0.461152 0.980631 0.049839 0.044 Uiso 0.27 1 d R U P A -1
H0AB H 0.530012 0.894971 0.021489 0.044 Uiso 0.27 1 d R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O3 2.173(2) . ?
Ir1 O4 2.138(2) . ?
Ir1 N1 2.053(3) . ?
Ir1 N3 2.073(3) . ?
Ir1 C1 1.993(3) . ?
Ir1 C28 1.979(3) . ?
S1 C60 1.698(4) . ?
S1 C57 1.725(5) . ?
Cl00 C02I 1.769(5) . ?
Cl1 C02I 1.752(6) . ?
Cl2 C02K 1.750(6) . ?
Cl3 C02K 1.757(7) . ?
Cl4 C02J 1.768(6) . ?
Cl5 C02J 1.756(6) . ?
O3 C61 1.276(4) . ?
O4 C63 1.268(4) . ?
O5 C3 1.368(4) . ?
O5 C55 1.426(4) . ?
N1 C34 1.341(4) . ?
N1 C54 1.388(4) . ?
O6 C30 1.372(4) . ?
O6 C56 1.420(5) . ?
N3 C7 1.348(4) . ?
N3 C27 1.387(4) . ?
N2 C34 1.369(4) . ?
N2 C41 1.398(5) . ?
N2 C35 1.444(4) . ?
C34 C33 1.452(5) . ?
O2 C70 1.211(5) . ?
N4 C7 1.362(4) . ?
N4 C14 1.403(4) . ?
N4 C8 1.432(4) . ?
C1 C2 1.400(5) . ?
C1 C6 1.418(4) . ?
C33 C28 1.432(4) . ?
C33 C32 1.400(5) . ?
C28 C29 1.386(5) . ?
C53 C48 1.422(5) . ?
C53 C52 1.411(5) . ?
C53 C54 1.438(5) . ?
C42 C41 1.439(5) . ?
C42 C43 1.414(5) . ?
C42 C47 1.427(5) . ?
C41 C54 1.381(5) . ?
C48 C47 1.460(5) . ?
C48 C49 1.413(5) . ?
O1 C70 1.343(5) . ?
O1 C71 1.439(5) . ?
C65 H65 0.9500 . ?
C65 C64 1.447(5) . ?
C65 C66 1.294(5) . ?
C3 C2 1.388(5) . ?
C3 C4 1.395(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.376(5) . ?
C2 H2 0.9500 . ?
C7 C6 1.449(5) . ?
C14 C27 1.382(4) . ?
C14 C15 1.429(5) . ?
C30 C29 1.393(5) . ?
C30 C31 1.396(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(5) . ?
C9 C10 1.384(5) . ?
C27 C26 1.434(5) . ?
C35 C36 1.385(5) . ?
C35 C40 1.391(5) . ?
C29 H29 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.393(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(5) . ?
C15 C16 1.421(5) . ?
C15 C20 1.421(5) . ?
C60 C61 1.473(5) . ?
C60 C59 1.434(6) . ?
C61 C62 1.411(5) . ?
C6 C5 1.405(5) . ?
C8 C13 1.388(5) . ?
C26 C25 1.407(5) . ?
C26 C21 1.416(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9500 . ?
C47 C46 1.421(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(5) . ?
C18 C17 1.391(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.409(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.396(5) . ?
C63 C64 1.499(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(5) . ?
C20 C19 1.409(5) . ?
C20 C21 1.466(5) . ?
C68 C69 1.400(5) . ?
C68 C70 1.491(5) . ?
C68 C67 1.373(5) . ?
C19 H19 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.376(5) . ?
C59 H59 0.9500 . ?
C59 C58 1.454(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C64 C69 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.410(5) . ?
C22 C23 1.382(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.396(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.377(5) . ?
C17 H17 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.396(5) . ?
C49 H49 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.363(6) . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.386(5) . ?
C31 H31 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.383(6) . ?
C69 H69 0.9500 . ?
C38 H38 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.398(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.374(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.396(6) . ?
C12 H12 0.9500 . ?
C46 H46 0.9500 . ?
C57 H57 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.379(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C66 H66 0.9500 . ?
C02I H02A 0.9900 . ?
C02I H02B 0.9900 . ?
C02J H02E 0.9900 . ?
C02J H02F 0.9900 . ?
C02K H02C 0.9900 . ?
C02K H02D 0.9900 . ?
O0AA H0AA 0.8494 . ?
O0AA H0AB 0.8498 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ir1 O3 84.55(9) . . ?
N1 Ir1 O3 103.62(10) . . ?
N1 Ir1 O4 81.11(10) . . ?
N1 Ir1 N3 174.48(11) . . ?
N3 Ir1 O3 80.10(10) . . ?
N3 Ir1 O4 103.45(10) . . ?
C1 Ir1 O3 95.14(11) . . ?
C1 Ir1 O4 176.48(12) . . ?
C1 Ir1 N1 95.57(12) . . ?
C1 Ir1 N3 79.93(12) . . ?
C28 Ir1 O3 169.60(11) . . ?
C28 Ir1 O4 86.45(12) . . ?
C28 Ir1 N1 80.06(12) . . ?
C28 Ir1 N3 96.99(12) . . ?
C28 Ir1 C1 94.15(13) . . ?
C60 S1 C57 91.7(2) . . ?
C61 O3 Ir1 125.0(2) . . ?
C63 O4 Ir1 129.2(2) . . ?
C3 O5 C55 117.6(3) . . ?
C34 N1 Ir1 111.9(2) . . ?
C34 N1 C54 106.7(3) . . ?
C54 N1 Ir1 140.7(2) . . ?
C30 O6 C56 118.7(3) . . ?
C7 N3 Ir1 111.5(2) . . ?
C7 N3 C27 106.7(3) . . ?
C27 N3 Ir1 139.8(2) . . ?
C34 N2 C41 106.9(3) . . ?
C34 N2 C35 122.9(3) . . ?
C41 N2 C35 129.2(3) . . ?
N1 C34 N2 110.7(3) . . ?
N1 C34 C33 117.6(3) . . ?
N2 C34 C33 131.3(3) . . ?
C7 N4 C14 107.6(3) . . ?
C7 N4 C8 123.7(3) . . ?
C14 N4 C8 128.6(3) . . ?
C2 C1 Ir1 125.9(2) . . ?
C2 C1 C6 118.2(3) . . ?
C6 C1 Ir1 115.8(2) . . ?
C28 C33 C34 111.1(3) . . ?
C32 C33 C34 128.1(3) . . ?
C32 C33 C28 120.7(3) . . ?
C33 C28 Ir1 114.5(2) . . ?
C29 C28 Ir1 126.9(3) . . ?
C29 C28 C33 118.0(3) . . ?
C48 C53 C54 117.2(3) . . ?
C52 C53 C48 120.2(3) . . ?
C52 C53 C54 122.7(3) . . ?
C43 C42 C41 123.8(3) . . ?
C43 C42 C47 120.0(3) . . ?
C47 C42 C41 116.2(3) . . ?
N2 C41 C42 130.6(3) . . ?
C54 C41 N2 106.6(3) . . ?
C54 C41 C42 122.8(3) . . ?
C53 C48 C47 120.6(3) . . ?
C49 C48 C53 117.4(3) . . ?
C49 C48 C47 122.0(3) . . ?
C70 O1 C71 115.1(4) . . ?
C64 C65 H65 117.0 . . ?
C66 C65 H65 117.0 . . ?
C66 C65 C64 126.1(4) . . ?
O5 C3 C2 123.7(3) . . ?
O5 C3 C4 115.5(3) . . ?
C2 C3 C4 120.8(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 C53 120.5(3) . . ?
C51 C52 H52 119.7 . . ?
N1 C54 C53 129.1(3) . . ?
C41 C54 N1 108.9(3) . . ?
C41 C54 C53 121.9(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
N3 C7 N4 110.4(3) . . ?
N3 C7 C6 118.3(3) . . ?
N4 C7 C6 131.2(3) . . ?
N4 C14 C15 130.3(3) . . ?
C27 C14 N4 105.9(3) . . ?
C27 C14 C15 123.7(3) . . ?
O6 C30 C29 114.7(3) . . ?
O6 C30 C31 124.2(3) . . ?
C29 C30 C31 121.1(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.0(4) . . ?
N3 C27 C26 129.6(3) . . ?
C14 C27 N3 109.2(3) . . ?
C14 C27 C26 120.7(3) . . ?
C36 C35 N2 120.0(3) . . ?
C36 C35 C40 121.8(3) . . ?
C40 C35 N2 118.1(3) . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C16 C15 C14 124.8(3) . . ?
C16 C15 C20 119.3(3) . . ?
C20 C15 C14 115.9(3) . . ?
C61 C60 S1 118.2(3) . . ?
C59 C60 S1 113.5(3) . . ?
C59 C60 C61 128.2(3) . . ?
O3 C61 C60 115.1(3) . . ?
O3 C61 C62 126.7(3) . . ?
C62 C61 C60 118.2(3) . . ?
C1 C6 C7 111.3(3) . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C7 128.0(3) . . ?
C9 C8 N4 119.0(3) . . ?
C13 C8 N4 119.0(3) . . ?
C13 C8 C9 121.8(3) . . ?
C25 C26 C27 123.1(3) . . ?
C25 C26 C21 119.7(3) . . ?
C21 C26 C27 117.0(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C42 C47 C48 121.2(3) . . ?
C46 C47 C42 117.2(3) . . ?
C46 C47 C48 121.6(3) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.7(4) . . ?
C37 C36 H36 120.6 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.1(3) . . ?
C50 C51 H51 120.0 . . ?
C61 C62 H62 117.2 . . ?
C63 C62 C61 125.6(3) . . ?
C63 C62 H62 117.2 . . ?
O4 C63 C62 125.4(3) . . ?
O4 C63 C64 113.3(3) . . ?
C62 C63 C64 121.2(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C20 C21 120.3(3) . . ?
C19 C20 C15 117.7(3) . . ?
C19 C20 C21 121.9(3) . . ?
C69 C68 C70 116.5(3) . . ?
C67 C68 C69 120.8(4) . . ?
C67 C68 C70 122.7(3) . . ?
C18 C19 C20 121.9(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C60 C59 H59 125.7 . . ?
C60 C59 C58 108.6(4) . . ?
C58 C59 H59 125.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
O5 C55 H55A 109.5 . . ?
O5 C55 H55B 109.5 . . ?
O5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C65 C64 C63 120.5(3) . . ?
C69 C64 C65 115.2(3) . . ?
C69 C64 C63 124.3(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.3(3) . . ?
C26 C21 C20 120.9(3) . . ?
C22 C21 C26 118.1(3) . . ?
C22 C21 C20 120.9(3) . . ?
C35 C40 H40 120.9 . . ?
C35 C40 C39 118.2(4) . . ?
C39 C40 H40 120.9 . . ?
C51 C50 H50 120.1 . . ?
C49 C50 C51 119.8(4) . . ?
C49 C50 H50 120.1 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 122.0(3) . . ?
C50 C49 H49 119.0 . . ?
C59 C58 H58 123.3 . . ?
C57 C58 C59 113.5(4) . . ?
C57 C58 H58 123.3 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C8 C13 H13 120.7 . . ?
C12 C13 C8 118.6(4) . . ?
C12 C13 H13 120.7 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.6(4) . . ?
C38 C39 H39 119.7 . . ?
C68 C69 H69 120.5 . . ?
C64 C69 C68 119.0(4) . . ?
C64 C69 H69 120.5 . . ?
C37 C38 C39 120.0(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(4) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
O6 C56 H56A 109.5 . . ?
O6 C56 H56B 109.5 . . ?
O6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C47 C46 H46 119.1 . . ?
C45 C46 C47 121.8(4) . . ?
C45 C46 H46 119.1 . . ?
S1 C57 H57 123.6 . . ?
C58 C57 S1 112.8(3) . . ?
C58 C57 H57 123.6 . . ?
O2 C70 O1 122.9(4) . . ?
O2 C70 C68 124.9(4) . . ?
O1 C70 C68 112.2(4) . . ?
C68 C67 H67 119.2 . . ?
C68 C67 C66 121.6(4) . . ?
C66 C67 H67 119.2 . . ?
O1 C71 H71A 109.5 . . ?
O1 C71 H71B 109.5 . . ?
O1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C65 C66 C67 117.3(4) . . ?
C65 C66 H66 121.4 . . ?
C67 C66 H66 121.4 . . ?
Cl00 C02I H02A 109.3 . . ?
Cl00 C02I H02B 109.3 . . ?
Cl1 C02I Cl00 111.5(3) . . ?
Cl1 C02I H02A 109.3 . . ?
Cl1 C02I H02B 109.3 . . ?
H02A C02I H02B 108.0 . . ?
Cl4 C02J H02E 108.8 . . ?
Cl4 C02J H02F 108.8 . . ?
Cl5 C02J Cl4 113.8(3) . . ?
Cl5 C02J H02E 108.8 . . ?
Cl5 C02J H02F 108.8 . . ?
H02E C02J H02F 107.7 . . ?
Cl2 C02K Cl3 113.2(4) . . ?
Cl2 C02K H02C 108.9 . . ?
Cl2 C02K H02D 108.9 . . ?
Cl3 C02K H02C 108.9 . . ?
Cl3 C02K H02D 108.9 . . ?
H02C C02K H02D 107.8 . . ?
H0AA O0AA H0AB 104.5 . . ?

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 O3 C61 C60 -158.4(2) . . . . ?
Ir1 O3 C61 C62 20.9(5) . . . . ?
Ir1 O4 C63 C62 -2.8(5) . . . . ?
Ir1 O4 C63 C64 174.5(2) . . . . ?
Ir1 N1 C34 N2 -169.0(2) . . . . ?
Ir1 N1 C34 C33 16.4(4) . . . . ?
Ir1 N1 C54 C53 -15.3(6) . . . . ?
Ir1 N1 C54 C41 165.7(3) . . . . ?
Ir1 N3 C7 N4 -165.4(2) . . . . ?
Ir1 N3 C7 C6 16.6(4) . . . . ?
Ir1 N3 C27 C14 158.9(3) . . . . ?
Ir1 N3 C27 C26 -28.4(6) . . . . ?
Ir1 C1 C2 C3 -177.9(3) . . . . ?
Ir1 C1 C6 C7 -7.8(4) . . . . ?
Ir1 C1 C6 C5 177.2(3) . . . . ?
Ir1 C28 C29 C30 -168.0(3) . . . . ?
S1 C60 C61 O3 7.3(4) . . . . ?
S1 C60 C61 C62 -172.1(3) . . . . ?
S1 C60 C59 C58 -1.6(4) . . . . ?
O3 C61 C62 C63 -5.2(6) . . . . ?
O4 C63 C64 C65 -6.5(5) . . . . ?
O4 C63 C64 C69 174.7(3) . . . . ?
O5 C3 C2 C1 -179.7(3) . . . . ?
O5 C3 C4 C5 179.6(3) . . . . ?
N1 C34 C33 C28 -1.4(4) . . . . ?
N1 C34 C33 C32 174.3(3) . . . . ?
O6 C30 C29 C28 177.9(3) . . . . ?
O6 C30 C31 C32 -178.8(4) . . . . ?
N3 C7 C6 C1 -6.4(5) . . . . ?
N3 C7 C6 C5 168.1(3) . . . . ?
N3 C27 C26 C25 -8.0(6) . . . . ?
N3 C27 C26 C21 178.2(3) . . . . ?
N2 C34 C33 C28 -174.7(3) . . . . ?
N2 C34 C33 C32 1.1(6) . . . . ?
N2 C41 C54 N1 1.7(4) . . . . ?
N2 C41 C54 C53 -177.4(3) . . . . ?
N2 C35 C36 C37 -176.2(3) . . . . ?
N2 C35 C40 C39 176.8(3) . . . . ?
C34 N1 C54 C53 175.9(3) . . . . ?
C34 N1 C54 C41 -3.1(4) . . . . ?
C34 N2 C41 C42 -179.9(4) . . . . ?
C34 N2 C41 C54 0.4(4) . . . . ?
C34 N2 C35 C36 97.9(4) . . . . ?
C34 N2 C35 C40 -79.0(4) . . . . ?
C34 C33 C28 Ir1 -15.2(4) . . . . ?
C34 C33 C28 C29 173.4(3) . . . . ?
C34 C33 C32 C31 -173.6(4) . . . . ?
N4 C7 C6 C1 176.1(4) . . . . ?
N4 C7 C6 C5 -9.4(6) . . . . ?
N4 C14 C27 N3 2.1(4) . . . . ?
N4 C14 C27 C26 -171.3(3) . . . . ?
N4 C14 C15 C16 -1.5(6) . . . . ?
N4 C14 C15 C20 -178.3(3) . . . . ?
N4 C8 C13 C12 175.2(3) . . . . ?
C1 C6 C5 C4 1.0(5) . . . . ?
C33 C28 C29 C30 2.2(5) . . . . ?
C33 C32 C31 C30 -0.2(6) . . . . ?
C28 C33 C32 C31 1.7(5) . . . . ?
C53 C48 C47 C42 0.9(5) . . . . ?
C53 C48 C47 C46 179.1(4) . . . . ?
C53 C48 C49 C50 -0.8(6) . . . . ?
C53 C52 C51 C50 0.0(6) . . . . ?
C42 C41 C54 N1 -178.0(3) . . . . ?
C42 C41 C54 C53 2.9(5) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
C42 C47 C46 C45 1.2(6) . . . . ?
C41 N2 C34 N1 -2.4(4) . . . . ?
C41 N2 C34 C33 171.2(3) . . . . ?
C41 N2 C35 C36 -95.1(4) . . . . ?
C41 N2 C35 C40 88.0(5) . . . . ?
C41 C42 C43 C44 179.6(4) . . . . ?
C41 C42 C47 C48 -2.0(5) . . . . ?
C41 C42 C47 C46 179.6(3) . . . . ?
C48 C53 C52 C51 -1.1(5) . . . . ?
C48 C53 C54 N1 177.2(3) . . . . ?
C48 C53 C54 C41 -4.0(5) . . . . ?
C48 C47 C46 C45 -177.2(4) . . . . ?
C65 C64 C69 C68 -1.3(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C52 C53 C48 C47 -176.8(3) . . . . ?
C52 C53 C48 C49 1.5(5) . . . . ?
C52 C53 C54 N1 -4.0(6) . . . . ?
C52 C53 C54 C41 174.9(3) . . . . ?
C52 C51 C50 C49 0.8(6) . . . . ?
C54 N1 C34 N2 3.4(4) . . . . ?
C54 N1 C34 C33 -171.2(3) . . . . ?
C54 C53 C48 C47 2.1(5) . . . . ?
C54 C53 C48 C49 -179.6(3) . . . . ?
C54 C53 C52 C51 -179.9(3) . . . . ?
C2 C1 C6 C7 173.9(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C7 N3 C27 C14 -2.4(4) . . . . ?
C7 N3 C27 C26 170.2(3) . . . . ?
C7 N4 C14 C27 -1.0(4) . . . . ?
C7 N4 C14 C15 176.0(4) . . . . ?
C7 N4 C8 C9 97.7(4) . . . . ?
C7 N4 C8 C13 -79.0(4) . . . . ?
C7 C6 C5 C4 -173.0(4) . . . . ?
C14 N4 C7 N3 -0.5(4) . . . . ?
C14 N4 C7 C6 177.2(4) . . . . ?
C14 N4 C8 C9 -79.3(5) . . . . ?
C14 N4 C8 C13 104.0(4) . . . . ?
C14 C27 C26 C25 164.0(3) . . . . ?
C14 C27 C26 C21 -9.9(5) . . . . ?
C14 C15 C16 C17 -173.1(3) . . . . ?
C14 C15 C20 C19 171.6(3) . . . . ?
C14 C15 C20 C21 -8.6(5) . . . . ?
C9 C8 C13 C12 -1.4(6) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C27 N3 C7 N4 1.8(4) . . . . ?
C27 N3 C7 C6 -176.2(3) . . . . ?
C27 C14 C15 C16 175.0(3) . . . . ?
C27 C14 C15 C20 -1.8(5) . . . . ?
C27 C26 C25 C24 -175.4(3) . . . . ?
C27 C26 C21 C20 -0.4(5) . . . . ?
C27 C26 C21 C22 175.7(3) . . . . ?
C35 N2 C34 N1 167.0(3) . . . . ?
C35 N2 C34 C33 -19.3(6) . . . . ?
C35 N2 C41 C42 11.5(6) . . . . ?
C35 N2 C41 C54 -168.2(3) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C35 C40 C39 C38 -0.8(6) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
C32 C33 C28 Ir1 168.7(3) . . . . ?
C32 C33 C28 C29 -2.7(5) . . . . ?
C43 C42 C41 N2 0.6(6) . . . . ?
C43 C42 C41 C54 -179.8(3) . . . . ?
C43 C42 C47 C48 178.0(3) . . . . ?
C43 C42 C47 C46 -0.4(5) . . . . ?
C43 C44 C45 C46 0.4(7) . . . . ?
C15 C14 C27 N3 -175.1(3) . . . . ?
C15 C14 C27 C26 11.4(5) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
C15 C20 C19 C18 3.2(6) . . . . ?
C15 C20 C21 C26 9.8(5) . . . . ?
C15 C20 C21 C22 -166.2(3) . . . . ?
C60 S1 C57 C58 0.4(4) . . . . ?
C60 C61 C62 C63 174.1(3) . . . . ?
C60 C59 C58 C57 1.9(5) . . . . ?
C61 C60 C59 C58 -178.9(4) . . . . ?
C61 C62 C63 O4 -5.2(6) . . . . ?
C61 C62 C63 C64 177.7(3) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C8 N4 C7 N3 -178.0(3) . . . . ?
C8 N4 C7 C6 -0.4(6) . . . . ?
C8 N4 C14 C27 176.4(3) . . . . ?
C8 N4 C14 C15 -6.6(6) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C8 C13 C12 C11 0.8(6) . . . . ?
C26 C25 C24 C23 0.7(5) . . . . ?
C4 C3 C2 C1 0.7(5) . . . . ?
C47 C42 C41 N2 -179.4(3) . . . . ?
C47 C42 C41 C54 0.2(5) . . . . ?
C47 C42 C43 C44 -0.4(6) . . . . ?
C47 C48 C49 C50 177.5(4) . . . . ?
C36 C35 C40 C39 0.0(6) . . . . ?
C36 C37 C38 C39 -0.6(6) . . . . ?
C51 C50 C49 C48 -0.4(6) . . . . ?
C62 C63 C64 C65 170.9(3) . . . . ?
C62 C63 C64 C69 -7.8(5) . . . . ?
C63 C64 C69 C68 177.5(3) . . . . ?
C16 C15 C20 C19 -5.4(5) . . . . ?
C16 C15 C20 C21 174.4(3) . . . . ?
C20 C15 C16 C17 3.6(5) . . . . ?
C68 C67 C66 C65 -1.3(6) . . . . ?
C19 C18 C17 C16 -3.0(6) . . . . ?
C19 C20 C21 C26 -170.4(3) . . . . ?
C19 C20 C21 C22 13.6(5) . . . . ?
C25 C26 C21 C20 -174.5(3) . . . . ?
C25 C26 C21 C22 1.6(5) . . . . ?
C25 C24 C23 C22 0.3(6) . . . . ?
C59 C60 C61 O3 -175.6(4) . . . . ?
C59 C60 C61 C62 5.1(6) . . . . ?
C59 C58 C57 S1 -1.4(5) . . . . ?
C10 C9 C8 N4 -175.7(3) . . . . ?
C10 C9 C8 C13 0.9(5) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C55 O5 C3 C2 1.8(5) . . . . ?
C55 O5 C3 C4 -178.6(3) . . . . ?
C64 C65 C66 C67 -0.2(6) . . . . ?
C21 C26 C25 C24 -1.7(5) . . . . ?
C21 C20 C19 C18 -176.6(4) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C40 C35 C36 C37 0.5(5) . . . . ?
C40 C39 C38 C37 1.1(7) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C49 C48 C47 C42 -177.3(4) . . . . ?
C49 C48 C47 C46 0.9(6) . . . . ?
C23 C22 C21 C26 -0.6(5) . . . . ?
C23 C22 C21 C20 175.5(3) . . . . ?
C31 C30 C29 C28 -0.6(6) . . . . ?
C69 C68 C70 O2 -0.8(6) . . . . ?
C69 C68 C70 O1 177.9(3) . . . . ?
C69 C68 C67 C66 1.5(6) . . . . ?
C44 C45 C46 C47 -1.2(7) . . . . ?
C56 O6 C30 C29 177.1(3) . . . . ?
C56 O6 C30 C31 -4.4(6) . . . . ?
C57 S1 C60 C61 178.3(3) . . . . ?
C57 S1 C60 C59 0.8(3) . . . . ?
C70 C68 C69 C64 -177.0(3) . . . . ?
C70 C68 C67 C66 178.3(4) . . . . ?
C67 C68 C69 C64 0.0(5) . . . . ?
C67 C68 C70 O2 -177.7(4) . . . . ?
C67 C68 C70 O1 1.0(5) . . . . ?
C71 O1 C70 O2 3.4(6) . . . . ?
C71 O1 C70 C68 -175.4(4) . . . . ?
C66 C65 C64 C63 -177.3(4) . . . . ?
C66 C65 C64 C69 1.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, CH3OH'
####################################################################### 
# 
# 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_st37_150
_database_code_depnum_ccdc_archive 'CCDC 2052166'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H43 Cl2 Ir N4 O4 S, 1.3(C H2 Cl2)'
_chemical_formula_sum            'C70.30 H45.60 Cl4.60 Ir N4 O4 S'
_chemical_formula_weight         1397.64
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6748(9)
_cell_length_b                   15.3911(8)
_cell_length_c                   15.5092(10)
_cell_angle_alpha                93.940(2)
_cell_angle_beta                 107.762(2)
_cell_angle_gamma                106.996(2)
_cell_volume                     3141.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0777 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.8633.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1397
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45730
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_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                8372
_reflns_number_total             10988
_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 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.166
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         10988
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1221P)²+7.8628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-C57
 1.38 with sigma of 0.02
 C69-O2
 1.45 with sigma of 0.01
 O02D-C8AA
 1.45 with sigma of 0.02
 Cl3A-C1AA = Cl1A-C1AA
 1.77 with sigma of 0.02
 C69-C68
 2.363 with sigma of 0.04
 C58-C57 \\sim C7AA-C2AA \\sim C5AA-C3AA
 with sigma of 0.02
 C62-C67 \\sim C66-C67 \\sim C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C62
 with sigma of 0.02
 C2AA-C58 \\sim C7AA-C2AA \\sim C7AA-C3AA \\sim C5AA-C3AA \\sim C5AA-C57 \\sim
C57-C58
 with sigma of 0.02
 S02F-C65 \\sim S02F-C62
 with sigma of 0.01
3. Restrained planarity
 C58, C57, C3AA, C5AA, C7AA, C2AA
 with sigma of 0.1
 S005, C58, C55, C57, C56
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C67) = Uanis(C66) = Uanis(C68) = Uanis(O1) = Uanis(O2) = Uanis(C69)
Uanis(C2AA) = Uanis(C57) = Uanis(C5AA) = Uanis(C3AA) = Uanis(C7AA)
Uanis(S005) = Uanis(C55) = Uanis(C56)
Uanis(C8AA) = Uanis(O02D) = Uanis(C4AA) = Uanis(O02G)
Uanis(Cl1A) = Uanis(C1AA) = Uanis(Cl3A)
Uanis(Cl2A) = Uanis(C6AA) = Uanis(Cl0A) = Uanis(C0AA)
5. Others
 Fixed Sof: S005(0.6) C67(0.6) H67(0.6) C66(0.6) H65A(0.4) H65(0.6) C55(0.6)
 H55(0.6) H57(0.6) H57A(0.4) C56(0.6) H56(0.6) O2(0.6) O02D(0.4) O1(0.6)
 S02F(0.4) O02G(0.4) C7AA(0.4) H7AA(0.4) C68(0.6) C2AA(0.4) H2AA(0.4) C3AA(0.4)
 H3AA(0.4) C4AA(0.4) C5AA(0.4) C6AA(0.6) H6AA(0.6) H6AB(0.6) C0AA(0.4)
 H0AA(0.4) H0AB(0.4) C69(0.6) H69A(0.6) H69B(0.6) H69C(0.6) C8AA(0.4) H8AA(0.4)
 H8AB(0.4) H8AC(0.4) Cl1A(0.3) Cl3A(0.3) C1AA(0.3) H1AA(0.3) H1AB(0.3)
6.a Secondary CH2 refined with riding coordinates:
 C6AA(H6AA,H6AB), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB)
6.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C65(H65A), C65(H65), C64(H64), C63(H63), C60(H60), C2(H2), C19(H19),
  C29(H29), C40(H40), C52(H52), C25(H25), C22(H22), C49(H49), C16(H16), C5(H5),
 C17(H17), C24(H24), C51(H51), C9(H9), C18(H18), C23(H23), C50(H50), C13(H13),
 C43(H43), C46(H46), C32(H32), C31(H31), C44(H44), C36(H36), C4(H4), C45(H45),
 C10(H10), C11(H11), C37(H37), C39(H39), C55(H55), C12(H12), C57(H57),
 C57(H57A), C38(H38), C56(H56), C7AA(H7AA), C2AA(H2AA), C3AA(H3AA)
6.c Fitted hexagon refined as free rotating group:
 C62(C67,C66,C65,C64,C63)
6.d Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C8AA(H8AA,H8AB,H8AC)
;
_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 0.28186(2) 0.23869(2) 0.64749(3) 0.04553(16) Uani 1 1 d . . . . .
Cl2 Cl 0.0506(2) 0.1019(3) 0.8764(3) 0.0995(12) Uani 1 1 d . . . . .
Cl1 Cl 0.2414(3) -0.1184(2) 0.4756(3) 0.1048(13) Uani 1 1 d . . . . .
S005 S 0.5016(4) 0.5089(4) 0.8917(4) 0.0732(14) Uani 0.6 1 d . . P A 1
O3 O 0.3021(4) 0.3023(4) 0.5350(4) 0.0460(14) Uani 1 1 d . . . . .
O4 O 0.3647(4) 0.3726(4) 0.7325(4) 0.0469(14) Uani 1 1 d . . . . .
N1 N 0.4186(5) 0.2177(5) 0.7063(6) 0.053(2) Uani 1 1 d . . . . .
N3 N 0.1391(5) 0.2491(5) 0.5890(5) 0.0478(18) Uani 1 1 d . . . . .
N2 N 0.5313(6) 0.2082(6) 0.8351(6) 0.059(2) Uani 1 1 d . . . . .
C62 C 0.3396(5) 0.4144(5) 0.4510(3) 0.047(2) Uani 1 1 d DG . . . .
C67 C 0.2921(8) 0.3323(4) 0.3882(5) 0.100(3) Uani 0.6 1 d DG . P B 1
H67 H 0.273945 0.275323 0.409256 0.119 Uiso 0.6 1 calc R U P B 1
C66 C 0.2713(9) 0.3336(4) 0.2948(4) 0.100(3) Uani 0.6 1 d DG . P B 1
C65 C 0.2980(7) 0.4170(6) 0.2640(3) 0.077(4) Uani 1 1 d DG . . B .
H65A H 0.280601 0.406223 0.199106 0.092 Uiso 0.4 1 calc R U P C 2
H65 H 0.283748 0.417854 0.200166 0.092 Uiso 0.6 1 calc R U P D 1
C64 C 0.3454(5) 0.4991(4) 0.3268(4) 0.059(3) Uani 1 1 d DG . . B .
H64 H 0.363577 0.556115 0.305753 0.071 Uiso 1 1 calc R U . . .
C63 C 0.3662(5) 0.4978(4) 0.4202(4) 0.049(2) Uani 1 1 d DG . . B .
H63 H 0.398591 0.553980 0.463092 0.059 Uiso 1 1 calc R U . . .
N4 N 0.0102(5) 0.2201(5) 0.4583(6) 0.0483(19) Uani 1 1 d . . . . .
C61 C 0.3437(6) 0.3874(6) 0.5353(6) 0.0377(19) Uani 1 1 d . . . . .
C60 C 0.3923(6) 0.4565(6) 0.6136(6) 0.043(2) Uani 1 1 d . . . . .
H60 H 0.421685 0.517101 0.604044 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0360(7) 0.4296(6) 0.6589(7) 0.049(2) Uani 1 1 d . . . . .
C34 C 0.4332(7) 0.2024(7) 0.7926(8) 0.054(2) Uani 1 1 d . . . . .
C59 C 0.4019(6) 0.4455(6) 0.7040(6) 0.044(2) Uani 1 1 d . . . . .
C53 C 0.5375(7) 0.2429(6) 0.6107(8) 0.053(2) Uani 1 1 d . . . . .
C20 C -0.0440(6) 0.4173(6) 0.5683(7) 0.049(2) Uani 1 1 d . . . . .
C58 C 0.4650(6) 0.5268(6) 0.7783(6) 0.047(2) Uani 1 1 d D . . . .
C27 C 0.0866(6) 0.3112(6) 0.5953(7) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.2493(8) 0.0480(7) 0.5518(8) 0.062(3) Uani 1 1 d . . . . .
H2 H 0.309549 0.048017 0.597567 0.074 Uiso 1 1 calc R U . . .
C48 C 0.6408(7) 0.2648(6) 0.6212(8) 0.056(3) Uani 1 1 d . . . . .
C35 C 0.5720(7) 0.2035(8) 0.9310(9) 0.065(3) Uani 1 1 d . . . . .
C7 C 0.0900(6) 0.1944(6) 0.5075(7) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.2133(7) 0.1210(6) 0.5575(7) 0.051(2) Uani 1 1 d . . . . .
C15 C -0.0595(6) 0.3474(7) 0.4958(7) 0.052(2) Uani 1 1 d . . . . .
C28 C 0.2593(6) 0.1841(6) 0.7542(7) 0.052(2) Uani 1 1 d . . . . .
C19 C -0.1070(7) 0.4715(7) 0.5493(8) 0.059(3) Uani 1 1 d . . . . .
H19 H -0.098487 0.518619 0.596851 0.071 Uiso 1 1 calc R U . . .
C47 C 0.7167(7) 0.2663(7) 0.7063(9) 0.061(3) Uani 1 1 d . . . . .
C8 C -0.0414(7) 0.1876(7) 0.3609(7) 0.054(2) Uani 1 1 d . . . . .
C29 C 0.1687(7) 0.1587(7) 0.7738(8) 0.059(3) Uani 1 1 d . . . . .
H29 H 0.108078 0.159228 0.729019 0.071 Uiso 1 1 calc R U . . .
C26 C 0.1008(6) 0.3778(6) 0.6721(7) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.0069(6) 0.2936(6) 0.5133(7) 0.049(2) Uani 1 1 d . . . . .
C40 C 0.6032(8) 0.2825(9) 0.9954(9) 0.074(3) Uani 1 1 d . . . . .
H40 H 0.596810 0.338499 0.976599 0.089 Uiso 1 1 calc R U . . .
C41 C 0.5826(7) 0.2285(7) 0.7737(8) 0.059(3) Uani 1 1 d . . . . .
C52 C 0.4632(8) 0.2291(6) 0.5229(8) 0.056(3) Uani 1 1 d . . . . .
H52 H 0.393562 0.211648 0.516821 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1750(7) 0.3897(7) 0.7582(7) 0.056(2) Uani 1 1 d . . . . .
H25 H 0.217995 0.352974 0.767194 0.067 Uiso 1 1 calc R U . . .
C54 C 0.5128(6) 0.2318(6) 0.6918(7) 0.052(2) Uani 1 1 d . . . . .
C22 C 0.0474(8) 0.4954(7) 0.7330(8) 0.062(3) Uani 1 1 d . . . . .
H22 H 0.004005 0.531638 0.725335 0.074 Uiso 1 1 calc R U . . .
C49 C 0.6668(8) 0.2791(6) 0.5418(9) 0.066(3) Uani 1 1 d . . . . .
H49 H 0.736100 0.296938 0.546777 0.079 Uiso 1 1 calc R U . . .
C16 C -0.1355(7) 0.3358(6) 0.4098(7) 0.051(2) Uani 1 1 d . . . . .
H16 H -0.146868 0.288534 0.361180 0.061 Uiso 1 1 calc R U . . .
C5 C 0.0749(8) 0.0447(8) 0.4149(8) 0.068(3) Uani 1 1 d . . . . .
H5 H 0.014937 0.043874 0.368147 0.082 Uiso 1 1 calc R U . . .
C17 C -0.1937(7) 0.3943(7) 0.3966(8) 0.057(3) Uani 1 1 d . . . . .
H17 H -0.243633 0.388101 0.338471 0.068 Uiso 1 1 calc R U . . .
C24 C 0.1860(8) 0.4547(8) 0.8302(9) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.236773 0.463372 0.888423 0.084 Uiso 1 1 calc R U . . .
C51 C 0.4910(8) 0.2406(7) 0.4473(8) 0.060(3) Uani 1 1 d . . . . .
H51 H 0.441127 0.230454 0.388282 0.072 Uiso 1 1 calc R U . . .
C6 C 0.1239(7) 0.1182(6) 0.4872(7) 0.053(2) Uani 1 1 d . . . . .
C9 C -0.1313(8) 0.1163(7) 0.3290(8) 0.064(3) Uani 1 1 d . . . . .
H9 H -0.163475 0.090276 0.370293 0.077 Uiso 1 1 calc R U . . .
C42 C 0.6890(7) 0.2444(7) 0.7848(9) 0.067(3) Uani 1 1 d . . . . .
C33 C 0.3455(7) 0.1791(7) 0.8216(7) 0.055(2) Uani 1 1 d . . . . .
C18 C -0.1783(8) 0.4607(8) 0.4680(9) 0.066(3) Uani 1 1 d . . . . .
H18 H -0.219007 0.499500 0.459478 0.080 Uiso 1 1 calc R U . . .
C23 C 0.1220(9) 0.5066(8) 0.8163(8) 0.072(3) Uani 1 1 d . . . . .
H23 H 0.129615 0.551328 0.865688 0.086 Uiso 1 1 calc R U . . .
C50 C 0.5945(9) 0.2678(7) 0.4577(9) 0.065(3) Uani 1 1 d . . . . .
H50 H 0.614561 0.278594 0.405540 0.078 Uiso 1 1 calc R U . . .
C13 C 0.0044(9) 0.2299(10) 0.3023(9) 0.080(4) Uani 1 1 d . . . . .
H13 H 0.066414 0.279969 0.325437 0.096 Uiso 1 1 calc R U . . .
C30 C 0.1661(8) 0.1336(8) 0.8543(9) 0.066(3) Uani 1 1 d . . . . .
C43 C 0.7604(8) 0.2370(8) 0.8643(10) 0.077(3) Uani 1 1 d . . . . .
H43 H 0.740874 0.220119 0.915469 0.093 Uiso 1 1 calc R U . . .
C3 C 0.1974(8) -0.0249(7) 0.4794(8) 0.067(3) Uani 1 1 d . . . . .
C46 C 0.8200(8) 0.2849(8) 0.7179(10) 0.075(4) Uani 1 1 d . . . . .
H46 H 0.842682 0.303356 0.668707 0.091 Uiso 1 1 calc R U . . .
C32 C 0.3418(7) 0.1505(8) 0.9038(8) 0.065(3) Uani 1 1 d . . . . .
H32 H 0.401260 0.146694 0.947738 0.078 Uiso 1 1 calc R U . . .
C31 C 0.2517(8) 0.1275(8) 0.9220(8) 0.071(3) Uani 1 1 d . . . . .
H31 H 0.248111 0.108284 0.978175 0.085 Uiso 1 1 calc R U . . .
C44 C 0.8612(9) 0.2545(10) 0.8692(12) 0.091(4) Uani 1 1 d . . . . .
H44 H 0.909824 0.250013 0.924027 0.109 Uiso 1 1 calc R U . . .
C36 C 0.5804(9) 0.1232(9) 0.9580(10) 0.081(4) Uani 1 1 d . . . . .
H36 H 0.557510 0.069102 0.913320 0.097 Uiso 1 1 calc R U . . .
C4 C 0.1119(9) -0.0274(8) 0.4099(9) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.079078 -0.077354 0.359711 0.090 Uiso 1 1 calc R U . . .
C45 C 0.8896(8) 0.2775(10) 0.7976(13) 0.094(5) Uani 1 1 d . . . . .
H45 H 0.958116 0.288714 0.801574 0.113 Uiso 1 1 calc R U . . .
C10 C -0.1744(9) 0.0829(9) 0.2356(10) 0.080(4) Uani 1 1 d . . . . .
H10 H -0.235133 0.031498 0.212156 0.096 Uiso 1 1 calc R U . . .
C11 C -0.1291(13) 0.1243(12) 0.1774(10) 0.095(4) Uani 1 1 d . . . . .
H11 H -0.159179 0.101092 0.113308 0.114 Uiso 1 1 calc R U . . .
C37 C 0.6211(11) 0.1198(11) 1.0483(12) 0.106(5) Uani 1 1 d . . . . .
H37 H 0.627524 0.063307 1.065736 0.128 Uiso 1 1 calc R U . . .
C39 C 0.6445(10) 0.2786(11) 1.0892(10) 0.097(5) Uani 1 1 d . . . . .
H39 H 0.665916 0.332574 1.133800 0.116 Uiso 1 1 calc R U . . .
C55 C 0.5724(14) 0.6250(16) 0.9353(15) 0.0732(14) Uani 0.6 1 d . . P A 1
H55 H 0.609374 0.650773 0.998205 0.088 Uiso 0.6 1 calc R U P A 1
C12 C -0.0427(13) 0.1972(13) 0.2084(11) 0.103(5) Uani 1 1 d . . . . .
H12 H -0.014183 0.226140 0.166138 0.124 Uiso 1 1 calc R U . . .
C57 C 0.4896(10) 0.6157(7) 0.7716(7) 0.082(3) Uani 1 1 d D . . . .
H57 H 0.464863 0.640866 0.718504 0.098 Uiso 0.6 1 calc R U P E 1
H57A H 0.470377 0.628798 0.710910 0.098 Uiso 0.4 1 calc R U P F 2
C38 C 0.6542(12) 0.1986(12) 1.1170(13) 0.120(6) Uani 1 1 d . . . . .
H38 H 0.682201 0.195781 1.180243 0.144 Uiso 1 1 calc R U . . .
C56 C 0.5661(15) 0.6708(15) 0.8662(16) 0.0732(14) Uani 0.6 1 d . . P A 1
H56 H 0.605861 0.733681 0.873963 0.088 Uiso 0.6 1 calc R U P A 1
O2 O 0.2237(12) 0.1854(12) 0.2351(9) 0.100(3) Uani 0.6 1 d D . P B 1
O02D O 0.462(2) 0.7925(15) 0.7492(13) 0.096(4) Uani 0.4 1 d D . P A 2
O1 O 0.1983(13) 0.2697(12) 0.1290(10) 0.100(3) Uani 0.6 1 d . . P B 1
S02F S 0.2777(4) 0.3318(3) 0.3463(3) 0.0343(11) Uani 0.4 1 d D . P B 2
O02G O 0.586(2) 0.8543(16) 0.8833(14) 0.096(4) Uani 0.4 1 d . . P A 2
C7AA C 0.568(2) 0.5802(17) 0.9348(19) 0.082(3) Uani 0.4 1 d D . P A 2
H7AA H 0.594914 0.566149 0.994076 0.098 Uiso 0.4 1 calc R U P A 2
C68 C 0.226(2) 0.2676(18) 0.2056(15) 0.100(3) Uani 0.6 1 d D . P B 1
C2AA C 0.512(2) 0.515(3) 0.8609(12) 0.082(3) Uani 0.4 1 d D . P A 2
H2AA H 0.506214 0.453377 0.868950 0.098 Uiso 0.4 1 calc R U P A 2
C3AA C 0.583(2) 0.6669(19) 0.9190(19) 0.082(3) Uani 0.4 1 d D . P A 2
H3AA H 0.627664 0.716094 0.967563 0.098 Uiso 0.4 1 calc R U P A 2
C4AA C 0.533(3) 0.787(2) 0.826(2) 0.096(4) Uani 0.4 1 d . . P A 2
C5AA C 0.537(2) 0.6877(18) 0.8374(14) 0.082(3) Uani 0.4 1 d D . P A 2
Cl2A Cl 0.7740(5) 0.4702(4) 0.9276(4) 0.1538(14) Uani 1 1 d . . . . .
C6AA C 0.870(3) 0.484(2) 0.887(3) 0.1538(14) Uani 0.6 1 d . . P G 1
H6AA H 0.841154 0.463855 0.819827 0.185 Uiso 0.6 1 calc R U P G 1
H6AB H 0.907336 0.442211 0.913011 0.185 Uiso 0.6 1 calc R U P G 1
Cl0A Cl 0.9567(5) 0.5938(4) 0.9100(4) 0.1538(14) Uani 1 1 d . . . . .
C0AA C 0.883(4) 0.568(4) 0.969(4) 0.1538(14) Uani 0.4 1 d . . P G 2
H0AA H 0.861890 0.621521 0.979994 0.185 Uiso 0.4 1 calc R U P G 2
H0AB H 0.924617 0.559845 1.030317 0.185 Uiso 0.4 1 calc R U P G 2
C69 C 0.1687(18) 0.1227(15) 0.1516(12) 0.100(3) Uani 0.6 1 d D . P B 1
H69A H 0.177949 0.153656 0.100171 0.149 Uiso 0.6 1 calc R U P B 1
H69B H 0.096554 0.101034 0.144317 0.149 Uiso 0.6 1 calc R U P B 1
H69C H 0.193410 0.070036 0.152214 0.149 Uiso 0.6 1 calc R U P B 1
C8AA C 0.466(3) 0.8861(18) 0.735(2) 0.096(4) Uani 0.4 1 d D . P A 2
H8AA H 0.444583 0.887635 0.668609 0.145 Uiso 0.4 1 calc R U P A 2
H8AB H 0.535701 0.928275 0.764507 0.145 Uiso 0.4 1 calc R U P A 2
H8AC H 0.420916 0.905239 0.761180 0.145 Uiso 0.4 1 calc R U P A 2
Cl1A Cl 0.4478(14) 0.9745(9) 0.7206(11) 0.128(4) Uani 0.3 1 d D . P H 1
Cl3A Cl 0.6041(14) 1.0195(9) 0.6386(11) 0.128(4) Uani 0.3 1 d D . P H 1
C1AA C 0.482(3) 1.015(4) 0.629(3) 0.128(4) Uani 0.3 1 d D . P H 1
H1AA H 0.434429 0.973295 0.570800 0.153 Uiso 0.3 1 calc R U P H 1
H1AB H 0.476675 1.076878 0.625460 0.153 Uiso 0.3 1 calc R U P H 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O3 2.115(6) . ?
Ir1 O4 2.155(6) . ?
Ir1 N1 2.066(7) . ?
Ir1 N3 2.072(7) . ?
Ir1 C1 1.993(9) . ?
Ir1 C28 1.979(11) . ?
Cl2 C30 1.767(10) . ?
Cl1 C3 1.745(10) . ?
S005 C58 1.742(10) . ?
S005 C55 1.75(2) . ?
O3 C61 1.273(10) . ?
O4 C59 1.269(11) . ?
N1 C34 1.337(13) . ?
N1 C54 1.425(11) . ?
N3 C27 1.408(11) . ?
N3 C7 1.330(12) . ?
N2 C34 1.361(12) . ?
N2 C35 1.439(15) . ?
N2 C41 1.383(14) . ?
C62 C67 1.3900 . ?
C62 C63 1.3900 . ?
C62 C61 1.389(10) . ?
C62 S02F 1.795(6) . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C66 C65 1.3900 . ?
C66 C68 1.50(2) . ?
C65 H65A 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C65 S02F 1.915(7) . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
N4 C7 1.371(11) . ?
N4 C8 1.443(13) . ?
N4 C14 1.390(12) . ?
C61 C60 1.401(12) . ?
C60 H60 0.9500 . ?
C60 C59 1.393(12) . ?
C21 C20 1.489(14) . ?
C21 C26 1.389(13) . ?
C21 C22 1.413(14) . ?
C34 C33 1.448(13) . ?
C59 C58 1.491(12) . ?
C53 C48 1.407(12) . ?
C53 C52 1.416(14) . ?
C53 C54 1.419(15) . ?
C20 C15 1.416(14) . ?
C20 C19 1.400(13) . ?
C58 C57 1.329(10) . ?
C58 C2AA 1.310(17) . ?
C27 C26 1.438(13) . ?
C27 C14 1.385(13) . ?
C2 H2 0.9500 . ?
C2 C1 1.382(13) . ?
C2 C3 1.380(15) . ?
C48 C47 1.439(16) . ?
C48 C49 1.408(16) . ?
C35 C40 1.384(17) . ?
C35 C36 1.358(16) . ?
C7 C6 1.450(12) . ?
C1 C6 1.414(14) . ?
C15 C14 1.431(12) . ?
C15 C16 1.414(14) . ?
C28 C29 1.404(13) . ?
C28 C33 1.399(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.332(16) . ?
C47 C42 1.428(17) . ?
C47 C46 1.409(14) . ?
C8 C9 1.367(15) . ?
C8 C13 1.378(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.341(15) . ?
C26 C25 1.402(14) . ?
C40 H40 0.9500 . ?
C40 C39 1.408(18) . ?
C41 C54 1.382(14) . ?
C41 C42 1.460(13) . ?
C52 H52 0.9500 . ?
C52 C51 1.361(15) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.369(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(14) . ?
C5 C4 1.377(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(16) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(15) . ?
C51 H51 0.9500 . ?
C51 C50 1.407(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(17) . ?
C42 C43 1.391(17) . ?
C33 C32 1.389(15) . ?
C18 H18 0.9500 . ?
C23 H23 0.9500 . ?
C50 H50 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.391(19) . ?
C30 C31 1.403(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.401(16) . ?
C3 C4 1.371(16) . ?
C46 H46 0.9500 . ?
C46 C45 1.38(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(15) . ?
C31 H31 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.34(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.36(2) . ?
C4 H4 0.9500 . ?
C45 H45 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.36(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.35(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.42(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.37(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.32(3) . ?
C12 H12 0.9500 . ?
C57 H57 0.9500 . ?
C57 H57A 0.9500 . ?
C57 C56 1.55(2) . ?
C57 C5AA 1.309(16) . ?
C38 H38 0.9500 . ?
C56 H56 0.9500 . ?
O2 C68 1.37(3) . ?
O2 C69 1.412(9) . ?
O02D C4AA 1.34(4) . ?
O02D C8AA 1.461(19) . ?
O1 C68 1.14(3) . ?
O02G C4AA 1.20(4) . ?
C7AA H7AA 0.9500 . ?
C7AA C2AA 1.333(17) . ?
C7AA C3AA 1.341(17) . ?
C2AA H2AA 0.9500 . ?
C3AA H3AA 0.9500 . ?
C3AA C5AA 1.348(17) . ?
C4AA C5AA 1.57(5) . ?
Cl2A C6AA 1.68(4) . ?
Cl2A C0AA 1.75(5) . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
C6AA Cl0A 1.73(4) . ?
Cl0A C0AA 1.60(5) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C8AA H8AA 0.9800 . ?
C8AA H8AB 0.9800 . ?
C8AA H8AC 0.9800 . ?
Cl1A C1AA 1.744(19) . ?
Cl3A C1AA 1.73(2) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ir1 O4 87.0(2) . . ?
N1 Ir1 O3 102.9(3) . . ?
N1 Ir1 O4 81.8(3) . . ?
N1 Ir1 N3 175.5(3) . . ?
N3 Ir1 O3 80.1(3) . . ?
N3 Ir1 O4 101.8(3) . . ?
C1 Ir1 O3 86.2(3) . . ?
C1 Ir1 O4 172.8(3) . . ?
C1 Ir1 N1 97.3(3) . . ?
C1 Ir1 N3 79.5(3) . . ?
C28 Ir1 O3 176.8(3) . . ?
C28 Ir1 O4 91.2(3) . . ?
C28 Ir1 N1 79.5(3) . . ?
C28 Ir1 N3 97.7(3) . . ?
C28 Ir1 C1 95.6(4) . . ?
C58 S005 C55 93.5(9) . . ?
C61 O3 Ir1 127.7(5) . . ?
C59 O4 Ir1 125.1(6) . . ?
C34 N1 Ir1 112.4(6) . . ?
C34 N1 C54 106.7(8) . . ?
C54 N1 Ir1 139.5(7) . . ?
C27 N3 Ir1 139.2(6) . . ?
C7 N3 Ir1 111.1(6) . . ?
C7 N3 C27 107.1(7) . . ?
C34 N2 C35 123.1(9) . . ?
C34 N2 C41 108.2(9) . . ?
C41 N2 C35 128.3(8) . . ?
C67 C62 C63 120.0 . . ?
C63 C62 S02F 103.1(2) . . ?
C61 C62 C67 104.1(5) . . ?
C61 C62 C63 135.8(5) . . ?
C61 C62 S02F 120.8(6) . . ?
C62 C67 H67 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 C68 139.4(12) . . ?
C65 C66 C68 100.6(12) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65A 130.1 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 S02F 99.80(18) . . ?
S02F C65 H65A 130.1 . . ?
C65 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C7 N4 C8 122.2(7) . . ?
C7 N4 C14 107.6(7) . . ?
C14 N4 C8 128.7(8) . . ?
O3 C61 C62 117.3(7) . . ?
O3 C61 C60 125.5(8) . . ?
C62 C61 C60 117.2(8) . . ?
C61 C60 H60 116.6 . . ?
C59 C60 C61 126.8(8) . . ?
C59 C60 H60 116.6 . . ?
C26 C21 C20 121.1(8) . . ?
C26 C21 C22 119.0(9) . . ?
C22 C21 C20 120.0(8) . . ?
N1 C34 N2 110.4(9) . . ?
N1 C34 C33 117.0(8) . . ?
N2 C34 C33 132.4(10) . . ?
O4 C59 C60 127.6(8) . . ?
O4 C59 C58 114.4(8) . . ?
C60 C59 C58 118.0(8) . . ?
C48 C53 C52 121.0(10) . . ?
C48 C53 C54 116.2(10) . . ?
C52 C53 C54 122.7(8) . . ?
C15 C20 C21 119.9(8) . . ?
C19 C20 C21 123.5(9) . . ?
C19 C20 C15 116.6(9) . . ?
C59 C58 S005 118.5(7) . . ?
C57 C58 S005 112.8(7) . . ?
C57 C58 C59 128.3(9) . . ?
C2AA C58 C59 120.3(17) . . ?
C2AA C58 C57 111.1(18) . . ?
N3 C27 C26 129.9(9) . . ?
C14 C27 N3 108.0(8) . . ?
C14 C27 C26 121.9(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(10) . . ?
C53 C48 C47 122.7(10) . . ?
C53 C48 C49 116.8(10) . . ?
C49 C48 C47 120.3(9) . . ?
C40 C35 N2 118.8(10) . . ?
C36 C35 N2 120.8(12) . . ?
C36 C35 C40 120.4(12) . . ?
N3 C7 N4 110.5(7) . . ?
N3 C7 C6 118.0(8) . . ?
N4 C7 C6 131.4(8) . . ?
C2 C1 Ir1 126.9(8) . . ?
C2 C1 C6 118.0(9) . . ?
C6 C1 Ir1 114.7(6) . . ?
C20 C15 C14 117.1(9) . . ?
C16 C15 C20 119.8(8) . . ?
C16 C15 C14 123.1(9) . . ?
C29 C28 Ir1 126.9(8) . . ?
C33 C28 Ir1 116.0(7) . . ?
C33 C28 C29 116.7(10) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 C20 123.5(10) . . ?
C18 C19 H19 118.3 . . ?
C42 C47 C48 120.3(9) . . ?
C46 C47 C48 123.9(11) . . ?
C46 C47 C42 115.7(11) . . ?
C9 C8 N4 120.6(10) . . ?
C9 C8 C13 121.9(11) . . ?
C13 C8 N4 117.5(9) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(10) . . ?
C30 C29 H29 119.3 . . ?
C21 C26 C27 117.4(9) . . ?
C21 C26 C25 120.3(9) . . ?
C25 C26 C27 122.3(8) . . ?
N4 C14 C15 131.1(9) . . ?
C27 C14 N4 106.7(8) . . ?
C27 C14 C15 122.2(9) . . ?
C35 C40 H40 120.5 . . ?
C35 C40 C39 119.1(13) . . ?
C39 C40 H40 120.5 . . ?
N2 C41 C42 130.7(10) . . ?
C54 C41 N2 107.1(8) . . ?
C54 C41 C42 122.2(10) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.4(9) . . ?
C51 C52 H52 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(9) . . ?
C24 C25 H25 119.8 . . ?
C53 C54 N1 130.2(9) . . ?
C41 C54 N1 107.4(9) . . ?
C41 C54 C53 122.3(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(10) . . ?
C23 C22 H22 120.2 . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.6(10) . . ?
C50 C49 H49 119.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(10) . . ?
C17 C16 H16 120.2 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(10) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(10) . . ?
C18 C17 H17 120.2 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.1(11) . . ?
C23 C24 H24 120.5 . . ?
C52 C51 H51 120.4 . . ?
C52 C51 C50 119.1(11) . . ?
C50 C51 H51 120.4 . . ?
C1 C6 C7 111.5(8) . . ?
C5 C6 C7 127.7(9) . . ?
C5 C6 C1 120.6(9) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(12) . . ?
C10 C9 H9 120.6 . . ?
C47 C42 C41 115.6(10) . . ?
C43 C42 C47 120.4(10) . . ?
C43 C42 C41 124.0(12) . . ?
C28 C33 C34 112.1(9) . . ?
C32 C33 C34 126.1(9) . . ?
C32 C33 C28 121.8(9) . . ?
C19 C18 C17 120.9(9) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C22 C23 C24 121.9(10) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C49 C50 C51 120.9(11) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C8 C13 H13 121.0 . . ?
C8 C13 C12 118.0(13) . . ?
C12 C13 H13 121.0 . . ?
C29 C30 Cl2 120.0(9) . . ?
C29 C30 C31 122.5(10) . . ?
C31 C30 Cl2 117.4(9) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.1(14) . . ?
C44 C43 H43 119.9 . . ?
C2 C3 Cl1 119.1(8) . . ?
C4 C3 Cl1 118.1(8) . . ?
C4 C3 C2 122.7(9) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 C47 122.8(13) . . ?
C45 C46 H46 118.6 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.3(10) . . ?
C31 C32 H32 119.8 . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.4(11) . . ?
C32 C31 H31 121.3 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(14) . . ?
C45 C44 H44 119.7 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(14) . . ?
C37 C36 H36 119.7 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.1(10) . . ?
C3 C4 H4 120.9 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.3(11) . . ?
C44 C45 H45 119.9 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(13) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(14) . . ?
C12 C11 H11 119.1 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(14) . . ?
C38 C37 H37 119.3 . . ?
C40 C39 H39 119.5 . . ?
C38 C39 C40 121.0(15) . . ?
C38 C39 H39 119.5 . . ?
S005 C55 H55 125.7 . . ?
C56 C55 S005 108.6(17) . . ?
C56 C55 H55 125.7 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.9(14) . . ?
C11 C12 H12 120.1 . . ?
C58 C57 H57 126.3 . . ?
C58 C57 H57A 115.7 . . ?
C58 C57 C56 107.4(12) . . ?
C56 C57 H57 126.3 . . ?
C5AA C57 C58 128.6(16) . . ?
C5AA C57 H57A 115.7 . . ?
C37 C38 H38 121.2 . . ?
C39 C38 C37 117.6(15) . . ?
C39 C38 H38 121.2 . . ?
C55 C56 C57 115.8(19) . . ?
C55 C56 H56 122.1 . . ?
C57 C56 H56 122.1 . . ?
C68 O2 C69 100.9(16) . . ?
C4AA O02D C8AA 115(2) . . ?
C62 S02F C65 97.0(3) . . ?
C2AA C7AA H7AA 122.7 . . ?
C2AA C7AA C3AA 115(3) . . ?
C3AA C7AA H7AA 122.7 . . ?
O2 C68 C66 101.6(17) . . ?
O1 C68 C66 138(2) . . ?
O1 C68 O2 120(2) . . ?
C58 C2AA C7AA 127(3) . . ?
C58 C2AA H2AA 116.3 . . ?
C7AA C2AA H2AA 116.3 . . ?
C7AA C3AA H3AA 118.4 . . ?
C7AA C3AA C5AA 123(3) . . ?
C5AA C3AA H3AA 118.4 . . ?
O02D C4AA C5AA 116(2) . . ?
O02G C4AA O02D 122(3) . . ?
O02G C4AA C5AA 123(3) . . ?
C57 C5AA C3AA 113(2) . . ?
C57 C5AA C4AA 124(2) . . ?
C3AA C5AA C4AA 122.7(19) . . ?
Cl2A C6AA H6AA 108.0 . . ?
Cl2A C6AA H6AB 108.0 . . ?
Cl2A C6AA Cl0A 117(2) . . ?
H6AA C6AA H6AB 107.3 . . ?
Cl0A C6AA H6AA 108.0 . . ?
Cl0A C6AA H6AB 108.0 . . ?
Cl2A C0AA H0AA 107.4 . . ?
Cl2A C0AA H0AB 107.4 . . ?
Cl0A C0AA Cl2A 120(3) . . ?
Cl0A C0AA H0AA 107.4 . . ?
Cl0A C0AA H0AB 107.4 . . ?
H0AA C0AA H0AB 107.0 . . ?
O2 C69 H69A 109.5 . . ?
O2 C69 H69B 109.5 . . ?
O2 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O02D C8AA H8AA 109.5 . . ?
O02D C8AA H8AB 109.5 . . ?
O02D C8AA H8AC 109.5 . . ?
H8AA C8AA H8AB 109.5 . . ?
H8AA C8AA H8AC 109.5 . . ?
H8AB C8AA H8AC 109.5 . . ?
Cl1A C1AA H1AA 109.1 . . ?
Cl1A C1AA H1AB 109.1 . . ?
Cl3A C1AA Cl1A 112.6(19) . . ?
Cl3A C1AA H1AA 109.1 . . ?
Cl3A C1AA H1AB 109.1 . . ?
H1AA C1AA H1AB 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O3 C61 C62 -173.9(5) . . . . ?
Ir1 O3 C61 C60 5.2(11) . . . . ?
Ir1 O4 C59 C60 4.5(12) . . . . ?
Ir1 O4 C59 C58 -173.9(5) . . . . ?
Ir1 N1 C34 N2 -167.2(6) . . . . ?
Ir1 N1 C34 C33 15.6(11) . . . . ?
Ir1 N1 C54 C53 -21.8(16) . . . . ?
Ir1 N1 C54 C41 161.2(8) . . . . ?
Ir1 N3 C27 C26 -28.6(16) . . . . ?
Ir1 N3 C27 C14 156.6(8) . . . . ?
Ir1 N3 C7 N4 -162.8(6) . . . . ?
Ir1 N3 C7 C6 20.1(11) . . . . ?
Ir1 C1 C6 C7 -12.3(11) . . . . ?
Ir1 C1 C6 C5 173.1(9) . . . . ?
Ir1 C28 C29 C30 -171.1(8) . . . . ?
Ir1 C28 C33 C34 -9.0(11) . . . . ?
Ir1 C28 C33 C32 173.8(8) . . . . ?
Cl2 C30 C31 C32 178.7(9) . . . . ?
Cl1 C3 C4 C5 177.4(10) . . . . ?
S005 C58 C57 C56 14.1(13) . . . . ?
S005 C55 C56 C57 8.0(18) . . . . ?
O3 C61 C60 C59 -1.6(13) . . . . ?
O4 C59 C58 S005 12.8(10) . . . . ?
O4 C59 C58 C57 -159.1(9) . . . . ?
O4 C59 C58 C2AA 27.7(18) . . . . ?
N1 C34 C33 C28 -5.0(13) . . . . ?
N1 C34 C33 C32 172.1(10) . . . . ?
N3 C27 C26 C21 -179.0(9) . . . . ?
N3 C27 C26 C25 -0.6(15) . . . . ?
N3 C27 C14 N4 1.1(10) . . . . ?
N3 C27 C14 C15 -177.5(8) . . . . ?
N3 C7 C6 C1 -5.9(13) . . . . ?
N3 C7 C6 C5 168.2(11) . . . . ?
N2 C34 C33 C28 178.7(10) . . . . ?
N2 C34 C33 C32 -4.2(19) . . . . ?
N2 C35 C40 C39 -179.0(11) . . . . ?
N2 C35 C36 C37 178.3(12) . . . . ?
N2 C41 C54 N1 3.0(11) . . . . ?
N2 C41 C54 C53 -174.2(9) . . . . ?
N2 C41 C42 C47 -178.5(10) . . . . ?
N2 C41 C42 C43 3.1(18) . . . . ?
C62 C67 C66 C65 0.0 . . . . ?
C62 C67 C66 C68 179(2) . . . . ?
C62 C61 C60 C59 177.5(8) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C67 C62 C61 O3 -3.4(8) . . . . ?
C67 C62 C61 C60 177.4(7) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C67 C66 C68 O2 -14(3) . . . . ?
C67 C66 C68 O1 168(2) . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C65 C66 C68 O2 164.9(14) . . . . ?
C65 C66 C68 O1 -14(4) . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C63 C62 C61 O3 173.4(7) . . . . ?
C63 C62 C61 C60 -5.8(12) . . . . ?
C63 C62 S02F C65 2.8(6) . . . . ?
N4 C7 C6 C1 177.8(10) . . . . ?
N4 C7 C6 C5 -8.1(19) . . . . ?
N4 C8 C9 C10 -175.3(9) . . . . ?
N4 C8 C13 C12 177.9(11) . . . . ?
C61 C62 C67 C66 177.4(6) . . . . ?
C61 C62 C63 C64 -176.4(8) . . . . ?
C61 C62 S02F C65 178.1(6) . . . . ?
C61 C60 C59 O4 -3.8(14) . . . . ?
C61 C60 C59 C58 174.5(8) . . . . ?
C60 C59 C58 S005 -165.7(7) . . . . ?
C60 C59 C58 C57 22.4(13) . . . . ?
C60 C59 C58 C2AA -150.8(17) . . . . ?
C21 C20 C15 C14 -2.5(13) . . . . ?
C21 C20 C15 C16 180.0(8) . . . . ?
C21 C20 C19 C18 179.8(9) . . . . ?
C21 C26 C25 C24 -1.6(15) . . . . ?
C21 C22 C23 C24 -0.5(17) . . . . ?
C34 N1 C54 C53 174.1(9) . . . . ?
C34 N1 C54 C41 -2.9(11) . . . . ?
C34 N2 C35 C40 -82.4(13) . . . . ?
C34 N2 C35 C36 98.1(13) . . . . ?
C34 N2 C41 C54 -2.1(11) . . . . ?
C34 N2 C41 C42 178.3(10) . . . . ?
C34 C33 C32 C31 -178.0(11) . . . . ?
C59 C58 C57 C56 -173.6(11) . . . . ?
C59 C58 C57 C5AA 173.0(18) . . . . ?
C59 C58 C2AA C7AA -177(2) . . . . ?
C53 C48 C47 C42 0.6(14) . . . . ?
C53 C48 C47 C46 177.8(9) . . . . ?
C53 C48 C49 C50 -3.1(14) . . . . ?
C53 C52 C51 C50 -1.0(14) . . . . ?
C20 C21 C26 C27 -0.9(13) . . . . ?
C20 C21 C26 C25 -179.4(8) . . . . ?
C20 C21 C22 C23 -179.6(10) . . . . ?
C20 C15 C14 N4 178.5(9) . . . . ?
C20 C15 C14 C27 -3.3(14) . . . . ?
C20 C15 C16 C17 0.9(13) . . . . ?
C20 C19 C18 C17 -0.4(16) . . . . ?
C58 S005 C55 C56 0.1(11) . . . . ?
C58 C57 C56 C55 -14.8(19) . . . . ?
C58 C57 C5AA C3AA 14(3) . . . . ?
C58 C57 C5AA C4AA -160(2) . . . . ?
C27 N3 C7 N4 2.6(10) . . . . ?
C27 N3 C7 C6 -174.5(8) . . . . ?
C27 C26 C25 C24 -180.0(10) . . . . ?
C2 C1 C6 C7 174.1(9) . . . . ?
C2 C1 C6 C5 -0.4(16) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C48 C53 C52 C51 -2.8(14) . . . . ?
C48 C53 C54 N1 174.0(9) . . . . ?
C48 C53 C54 C41 -9.5(13) . . . . ?
C48 C47 C42 C41 -4.8(14) . . . . ?
C48 C47 C42 C43 173.7(10) . . . . ?
C48 C47 C46 C45 -173.7(11) . . . . ?
C48 C49 C50 C51 -0.6(15) . . . . ?
C35 N2 C34 N1 174.0(9) . . . . ?
C35 N2 C34 C33 -9.5(17) . . . . ?
C35 N2 C41 C54 -175.4(10) . . . . ?
C35 N2 C41 C42 4.9(18) . . . . ?
C35 C40 C39 C38 0(2) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C7 N3 C27 C26 172.5(9) . . . . ?
C7 N3 C27 C14 -2.3(10) . . . . ?
C7 N4 C8 C9 99.6(11) . . . . ?
C7 N4 C8 C13 -79.1(12) . . . . ?
C7 N4 C14 C27 0.4(10) . . . . ?
C7 N4 C14 C15 178.9(9) . . . . ?
C1 C2 C3 Cl1 -177.7(9) . . . . ?
C1 C2 C3 C4 2.1(19) . . . . ?
C15 C20 C19 C18 -0.5(15) . . . . ?
C15 C16 C17 C18 -1.7(14) . . . . ?
C28 C29 C30 Cl2 -180.0(8) . . . . ?
C28 C29 C30 C31 -2.7(18) . . . . ?
C28 C33 C32 C31 -1.2(17) . . . . ?
C19 C20 C15 C14 177.8(8) . . . . ?
C19 C20 C15 C16 0.2(13) . . . . ?
C47 C48 C49 C50 172.6(9) . . . . ?
C47 C42 C43 C44 2.4(17) . . . . ?
C47 C46 C45 C44 -2(2) . . . . ?
C8 N4 C7 N3 165.2(8) . . . . ?
C8 N4 C7 C6 -18.2(16) . . . . ?
C8 N4 C14 C27 -165.6(9) . . . . ?
C8 N4 C14 C15 12.9(16) . . . . ?
C8 C9 C10 C11 -3.0(17) . . . . ?
C8 C13 C12 C11 -2(2) . . . . ?
C29 C28 C33 C34 177.1(9) . . . . ?
C29 C28 C33 C32 -0.1(15) . . . . ?
C29 C30 C31 C32 1.4(18) . . . . ?
C26 C21 C20 C15 4.6(13) . . . . ?
C26 C21 C20 C19 -175.7(9) . . . . ?
C26 C21 C22 C23 -0.2(15) . . . . ?
C26 C27 C14 N4 -174.2(8) . . . . ?
C26 C27 C14 C15 7.2(14) . . . . ?
C26 C25 C24 C23 0.8(17) . . . . ?
C14 N4 C7 N3 -1.9(11) . . . . ?
C14 N4 C7 C6 174.6(10) . . . . ?
C14 N4 C8 C9 -96.1(12) . . . . ?
C14 N4 C8 C13 85.1(12) . . . . ?
C14 C27 C26 C21 -4.9(13) . . . . ?
C14 C27 C26 C25 173.6(9) . . . . ?
C14 C15 C16 C17 -176.6(9) . . . . ?
C40 C35 C36 C37 -1.2(19) . . . . ?
C40 C39 C38 C37 0(2) . . . . ?
C41 N2 C34 N1 0.2(11) . . . . ?
C41 N2 C34 C33 176.7(11) . . . . ?
C41 N2 C35 C40 90.1(14) . . . . ?
C41 N2 C35 C36 -89.4(14) . . . . ?
C41 C42 C43 C44 -179.3(11) . . . . ?
C52 C53 C48 C47 -170.8(9) . . . . ?
C52 C53 C48 C49 4.8(13) . . . . ?
C52 C53 C54 N1 -8.8(15) . . . . ?
C52 C53 C54 C41 167.8(9) . . . . ?
C52 C51 C50 C49 2.7(15) . . . . ?
C25 C24 C23 C22 0.2(18) . . . . ?
C54 N1 C34 N2 1.7(11) . . . . ?
C54 N1 C34 C33 -175.5(8) . . . . ?
C54 C53 C48 C47 6.5(13) . . . . ?
C54 C53 C48 C49 -177.9(8) . . . . ?
C54 C53 C52 C51 -180.0(9) . . . . ?
C54 C41 C42 C47 1.9(15) . . . . ?
C54 C41 C42 C43 -176.5(10) . . . . ?
C22 C21 C20 C15 -176.1(9) . . . . ?
C22 C21 C20 C19 3.7(14) . . . . ?
C22 C21 C26 C27 179.7(9) . . . . ?
C22 C21 C26 C25 1.2(14) . . . . ?
C49 C48 C47 C42 -174.9(9) . . . . ?
C49 C48 C47 C46 2.3(15) . . . . ?
C16 C15 C14 N4 -4.1(16) . . . . ?
C16 C15 C14 C27 174.2(9) . . . . ?
C16 C17 C18 C19 1.5(15) . . . . ?
C6 C5 C4 C3 1(2) . . . . ?
C9 C8 C13 C12 -0.9(18) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C42 C47 C46 C45 3.6(16) . . . . ?
C42 C41 C54 N1 -177.3(9) . . . . ?
C42 C41 C54 C53 5.4(15) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C33 C28 C29 C30 2.0(15) . . . . ?
C33 C32 C31 C30 0.6(17) . . . . ?
C13 C8 C9 C10 3.4(16) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C3 C2 C1 Ir1 -173.3(9) . . . . ?
C3 C2 C1 C6 -0.6(16) . . . . ?
C46 C47 C42 C41 177.8(9) . . . . ?
C46 C47 C42 C43 -3.7(15) . . . . ?
C36 C35 C40 C39 0.5(17) . . . . ?
C36 C37 C38 C39 -1(3) . . . . ?
C4 C5 C6 C7 -173.5(11) . . . . ?
C4 C5 C6 C1 0.1(18) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C55 S005 C58 C59 177.6(9) . . . . ?
C55 S005 C58 C57 -9.3(9) . . . . ?
C57 C58 C2AA C7AA 9(3) . . . . ?
O02D C4AA C5AA C57 12(5) . . . . ?
O02D C4AA C5AA C3AA -162(3) . . . . ?
S02F C62 C63 C64 -2.2(4) . . . . ?
S02F C62 C61 O3 0.0(10) . . . . ?
S02F C62 C61 C60 -179.2(6) . . . . ?
S02F C65 C64 C63 2.1(4) . . . . ?
O02G C4AA C5AA C57 -171(3) . . . . ?
O02G C4AA C5AA C3AA 15(5) . . . . ?
C7AA C3AA C5AA C57 -10(3) . . . . ?
C7AA C3AA C5AA C4AA 164(3) . . . . ?
C68 C66 C65 C64 -179.1(13) . . . . ?
C2AA C58 C57 C5AA -13(2) . . . . ?
C2AA C7AA C3AA C5AA 7(3) . . . . ?
C3AA C7AA C2AA C58 -6(4) . . . . ?
C69 O2 C68 C66 172.5(17) . . . . ?
C69 O2 C68 O1 -9(3) . . . . ?
C8AA O02D C4AA O02G 9(5) . . . . ?
C8AA O02D C4AA C5AA -174(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, CH3OH'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 2052169'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H84 Cl2 Ir2 N8 O8'
_chemical_formula_sum            'C116 H84 Cl2 Ir2 N8 O8'
_chemical_formula_weight         2173.21
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.510(3)
_cell_length_b                   22.242(3)
_cell_length_c                   22.805(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.060(2)
_cell_angle_gamma                90
_cell_volume                     11262(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.525
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1225 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.6673.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48294
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.972
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8889
_reflns_number_total             12241
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.957
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         12241
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+118.8870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          SQUEEZE
_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. Uiso/Uaniso restraints and constraints
C47 \\sim C46: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005 within 2A
3. Others
 Fixed Sof: C58(0.6) H58A(0.6) H58B(0.6) H58C(0.6) C60(0.4) H60A(0.4)
 H60B(0.4) H60C(0.4)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29),
  C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C43(H43),
 C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51), C52(H52)
4.b Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.58489(2) 0.59315(2) 0.31597(2) 0.02249(8) Uani 1 1 d . . . . .
Cl1 Cl 0.47818(6) 0.59200(8) 0.30579(6) 0.0247(3) Uani 1 1 d . . . . .
N1 N 0.5977(2) 0.6830(2) 0.3017(2) 0.0213(11) Uani 1 1 d . . . . .
N2 N 0.6435(2) 0.7479(2) 0.2632(2) 0.0253(11) Uani 1 1 d . . . . .
N3 N 0.5875(2) 0.5035(2) 0.3434(2) 0.0248(12) Uani 1 1 d . . . . .
N4 N 0.5947(2) 0.4414(3) 0.4233(2) 0.0293(12) Uani 1 1 d . . . . .
O1 O 0.7915(2) 0.4925(2) 0.3207(3) 0.0484(14) Uani 1 1 d . . . . .
O2 O 0.8132(2) 0.5838(2) 0.2653(3) 0.0497(14) Uani 1 1 d . . . . .
O3 O 0.7056(3) 0.7025(3) 0.5504(2) 0.0644(18) Uani 1 1 d . . . . .
O4 O 0.7005(2) 0.6062(3) 0.6158(2) 0.0475(14) Uani 1 1 d . . . . .
C1 C 0.6622(2) 0.5881(3) 0.3074(2) 0.0235(13) Uani 1 1 d . . . . .
C2 C 0.7014(3) 0.5380(3) 0.3219(3) 0.0327(15) Uani 1 1 d . . . . .
H2 H 0.693273 0.503354 0.341322 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7511(3) 0.5387(3) 0.3084(3) 0.0347(16) Uani 1 1 d . . . . .
C4 C 0.7633(3) 0.5895(3) 0.2781(3) 0.0345(15) Uani 1 1 d . . . . .
C5 C 0.7266(3) 0.6388(3) 0.2650(3) 0.0304(15) Uani 1 1 d . . . . .
H5 H 0.734960 0.673270 0.245577 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6766(2) 0.6385(3) 0.2801(3) 0.0270(14) Uani 1 1 d . . . . .
C7 C 0.6391(2) 0.6893(3) 0.2776(3) 0.0233(13) Uani 1 1 d . . . . .
C8 C 0.6831(3) 0.7684(3) 0.2362(3) 0.0277(14) Uani 1 1 d . . . . .
C9 C 0.6667(3) 0.7597(3) 0.1704(3) 0.0348(16) Uani 1 1 d . . . . .
H9 H 0.628021 0.744306 0.143244 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7076(4) 0.7740(4) 0.1451(4) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.696968 0.768336 0.100264 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7632(4) 0.7962(4) 0.1847(4) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.791641 0.804318 0.167661 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7781(3) 0.8068(4) 0.2493(4) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.815930 0.824526 0.275574 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7396(3) 0.7923(3) 0.2762(3) 0.0392(17) Uani 1 1 d . . . . .
H13 H 0.750786 0.798317 0.321072 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6071(3) 0.7816(3) 0.2835(3) 0.0295(14) Uani 1 1 d . . . . .
C15 C 0.5993(3) 0.8459(3) 0.2832(3) 0.0361(16) Uani 1 1 d . . . . .
C16 C 0.6222(3) 0.8866(4) 0.2533(4) 0.0467(19) Uani 1 1 d . . . . .
H16 H 0.642356 0.872281 0.228555 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6158(4) 0.9482(4) 0.2593(5) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.631696 0.975717 0.238695 0.071 Uiso 1 1 calc R U . . .
C18 C 0.5856(4) 0.9699(4) 0.2963(6) 0.074(3) Uani 1 1 d . . . . .
H18 H 0.583470 1.011749 0.303452 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5610(5) 0.9312(4) 0.3197(5) 0.071(3) Uani 1 1 d . . . . .
H19 H 0.537479 0.946815 0.340260 0.085 Uiso 1 1 calc R U . . .
C20 C 0.5655(3) 0.8679(4) 0.3182(5) 0.056(2) Uani 1 1 d . . . . .
C21 C 0.5412(3) 0.8253(3) 0.3495(3) 0.0359(16) Uani 1 1 d . . . . .
C22 C 0.5113(3) 0.8470(4) 0.3864(4) 0.050(2) Uani 1 1 d . . . . .
H22 H 0.506471 0.889037 0.389760 0.060 Uiso 1 1 calc R U . . .
C23 C 0.4890(3) 0.8073(4) 0.4174(4) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.468457 0.822398 0.441503 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4963(3) 0.7462(3) 0.4141(3) 0.0376(17) Uani 1 1 d . . . . .
H24 H 0.482146 0.719558 0.437183 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5238(3) 0.7237(3) 0.3774(3) 0.0316(15) Uani 1 1 d . . . . .
H25 H 0.527749 0.681409 0.374546 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5462(3) 0.7624(3) 0.3440(3) 0.0298(15) Uani 1 1 d . . . . .
C27 C 0.5796(2) 0.7411(3) 0.3088(3) 0.0259(13) Uani 1 1 d . . . . .
C56 C 0.7798(5) 0.4400(4) 0.3480(6) 0.086(4) Uani 1 1 d . . . . .
H56A H 0.740727 0.423323 0.318587 0.129 Uiso 1 1 calc R U . . .
H56B H 0.778973 0.449871 0.389547 0.129 Uiso 1 1 calc R U . . .
H56C H 0.811488 0.410330 0.355003 0.129 Uiso 1 1 calc R U . . .
C55 C 0.8298(4) 0.6332(4) 0.2391(5) 0.066(3) Uani 1 1 d . . . . .
H55A H 0.798128 0.641626 0.195875 0.099 Uiso 1 1 calc R U . . .
H55B H 0.867585 0.624390 0.235801 0.099 Uiso 1 1 calc R U . . .
H55C H 0.835310 0.668229 0.267029 0.099 Uiso 1 1 calc R U . . .
C28 C 0.6244(3) 0.6019(3) 0.4124(3) 0.0302(15) Uani 1 1 d . . . . .
C29 C 0.6536(3) 0.6529(3) 0.4479(3) 0.0349(16) Uani 1 1 d . . . . .
H29 H 0.656970 0.687848 0.425725 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6776(3) 0.6532(4) 0.5148(3) 0.0380(17) Uani 1 1 d . . . . .
C31 C 0.6738(3) 0.6017(3) 0.5491(3) 0.0339(16) Uani 1 1 d . . . . .
C32 C 0.6452(3) 0.5522(3) 0.5163(3) 0.0338(16) Uani 1 1 d . . . . .
H32 H 0.641578 0.517903 0.539220 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6201(3) 0.5512(3) 0.4468(3) 0.0256(14) Uani 1 1 d . . . . .
C34 C 0.5978(3) 0.4986(3) 0.4062(3) 0.0289(15) Uani 1 1 d . . . . .
C35 C 0.5991(3) 0.4227(3) 0.4855(3) 0.0298(15) Uani 1 1 d . . . . .
C36 C 0.5503(3) 0.4313(3) 0.4996(3) 0.0308(15) Uani 1 1 d . . . . .
H36 H 0.513456 0.446239 0.467376 0.037 Uiso 1 1 calc R U . . .
C37 C 0.5550(3) 0.4181(3) 0.5607(3) 0.0361(17) Uani 1 1 d . . . . .
H37 H 0.522120 0.425868 0.571242 0.043 Uiso 1 1 calc R U . . .
C38 C 0.6072(3) 0.3938(3) 0.6062(3) 0.0419(19) Uani 1 1 d . . . . .
H38 H 0.609830 0.382949 0.647587 0.050 Uiso 1 1 calc R U . . .
C39 C 0.6565(4) 0.3850(4) 0.5916(4) 0.055(2) Uani 1 1 d . . . . .
H39 H 0.692936 0.368993 0.623383 0.066 Uiso 1 1 calc R U . . .
C40 C 0.6525(3) 0.3997(4) 0.5307(3) 0.0428(18) Uani 1 1 d . . . . .
H40 H 0.685859 0.393936 0.520497 0.051 Uiso 1 1 calc R U . . .
C41 C 0.5841(3) 0.4046(3) 0.3688(3) 0.0299(14) Uani 1 1 d . . . . .
C42 C 0.5793(3) 0.3409(3) 0.3628(3) 0.0328(15) Uani 1 1 d . . . . .
C43 C 0.5774(4) 0.2998(4) 0.4100(4) 0.048(2) Uani 1 1 d . . . . .
H43 H 0.578266 0.315323 0.449221 0.057 Uiso 1 1 calc R U . . .
C44 C 0.5744(4) 0.2398(4) 0.4009(4) 0.058(2) Uani 1 1 d . . . . .
H44 H 0.573641 0.214029 0.433850 0.069 Uiso 1 1 calc R U . . .
C45 C 0.5723(4) 0.2147(4) 0.3432(4) 0.060(2) Uani 1 1 d . . . . .
H45 H 0.572106 0.172329 0.337973 0.072 Uiso 1 1 calc R U . . .
C46 C 0.5703(3) 0.2544(4) 0.2917(4) 0.0508(18) Uani 1 1 d . U . . .
H46 H 0.565504 0.238882 0.250930 0.061 Uiso 1 1 calc R U . . .
C47 C 0.5759(3) 0.3177(3) 0.3045(3) 0.0335(14) Uani 1 1 d . U . . .
C48 C 0.5730(3) 0.3577(3) 0.2511(3) 0.0336(15) Uani 1 1 d . . . . .
C49 C 0.5686(3) 0.3351(4) 0.1910(3) 0.0369(17) Uani 1 1 d . . . . .
H49 H 0.564566 0.292995 0.183492 0.044 Uiso 1 1 calc R U . . .
C50 C 0.5700(3) 0.3714(3) 0.1444(3) 0.0369(17) Uani 1 1 d . . . . .
H50 H 0.565487 0.354703 0.104252 0.044 Uiso 1 1 calc R U . . .
C51 C 0.5780(3) 0.4336(3) 0.1546(3) 0.0317(15) Uani 1 1 d . . . . .
H51 H 0.581043 0.458852 0.122555 0.038 Uiso 1 1 calc R U . . .
C52 C 0.5813(3) 0.4578(3) 0.2120(3) 0.0316(15) Uani 1 1 d . . . . .
H52 H 0.586173 0.499915 0.218924 0.038 Uiso 1 1 calc R U . . .
C53 C 0.5776(3) 0.4204(3) 0.2603(3) 0.0296(15) Uani 1 1 d . . . . .
C54 C 0.5810(3) 0.4438(3) 0.3205(3) 0.0248(13) Uani 1 1 d . . . . .
C57 C 0.7199(3) 0.5522(4) 0.6509(3) 0.045(2) Uani 1 1 d . . . . .
H57A H 0.745763 0.530249 0.635209 0.067 Uiso 1 1 calc R U . . .
H57B H 0.684814 0.527484 0.644826 0.067 Uiso 1 1 calc R U . . .
H57C H 0.742602 0.561356 0.696971 0.067 Uiso 1 1 calc R U . . .
C58 C 0.6837(8) 0.7657(7) 0.5241(6) 0.073(5) Uani 0.6 1 d . . P A 1
H58A H 0.702816 0.778318 0.495993 0.110 Uiso 0.6 1 calc R U P A 1
H58B H 0.694523 0.793989 0.560229 0.110 Uiso 0.6 1 calc R U P A 1
H58C H 0.639903 0.765269 0.499144 0.110 Uiso 0.6 1 calc R U P A 1
C60 C 0.7774(7) 0.6909(11) 0.5699(8) 0.055(6) Uani 0.4 1 d . . P A 2
H60A H 0.791872 0.657713 0.600974 0.083 Uiso 0.4 1 calc R U P A 2
H60B H 0.800221 0.727429 0.589447 0.083 Uiso 0.4 1 calc R U P A 2
H60C H 0.782839 0.680683 0.530944 0.083 Uiso 0.4 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.5424(13) 2_655 ?
Ir1 Cl1 2.5260(13) . ?
Ir1 N1 2.071(5) . ?
Ir1 N3 2.081(5) . ?
Ir1 C1 1.988(5) . ?
Ir1 C28 2.003(6) . ?
N1 C7 1.350(7) . ?
N1 C27 1.396(8) . ?
N2 C7 1.360(8) . ?
N2 C8 1.426(7) . ?
N2 C14 1.387(8) . ?
N3 C34 1.349(7) . ?
N3 C54 1.412(8) . ?
N4 C34 1.344(8) . ?
N4 C35 1.436(7) . ?
N4 C41 1.416(8) . ?
O1 C3 1.372(8) . ?
O1 C56 1.410(10) . ?
O2 C4 1.380(7) . ?
O2 C55 1.390(9) . ?
O3 C30 1.365(9) . ?
O3 C58 1.534(16) . ?
O3 C60 1.641(19) . ?
O4 C31 1.382(7) . ?
O4 C57 1.409(9) . ?
C1 C2 1.415(9) . ?
C1 C6 1.400(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(8) . ?
C3 C4 1.421(10) . ?
C4 C5 1.367(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(8) . ?
C6 C7 1.443(9) . ?
C8 C9 1.393(8) . ?
C8 C13 1.400(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.442(10) . ?
C14 C27 1.387(9) . ?
C15 C16 1.387(10) . ?
C15 C20 1.456(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.423(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.289(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(12) . ?
C20 C21 1.459(10) . ?
C21 C22 1.413(9) . ?
C21 C26 1.415(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(9) . ?
C26 C27 1.449(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C28 C29 1.402(9) . ?
C28 C33 1.403(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(8) . ?
C30 C31 1.410(10) . ?
C31 C32 1.350(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.437(8) . ?
C33 C34 1.447(9) . ?
C35 C36 1.380(8) . ?
C35 C40 1.375(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.424(10) . ?
C41 C54 1.382(8) . ?
C42 C43 1.429(10) . ?
C42 C47 1.395(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.348(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.412(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.453(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.433(11) . ?
C47 C48 1.486(9) . ?
C48 C49 1.419(9) . ?
C48 C53 1.408(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.346(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.404(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.413(9) . ?
C53 C54 1.438(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 Cl1 76.86(4) . 2_655 ?
N1 Ir1 Cl1 102.44(13) . . ?
N1 Ir1 Cl1 84.28(13) . 2_655 ?
N1 Ir1 N3 169.77(18) . . ?
N3 Ir1 Cl1 85.26(13) . . ?
N3 Ir1 Cl1 104.22(13) . 2_655 ?
C1 Ir1 Cl1 93.20(15) . 2_655 ?
C1 Ir1 Cl1 169.39(16) . . ?
C1 Ir1 N1 79.9(2) . . ?
C1 Ir1 N3 93.7(2) . . ?
C1 Ir1 C28 94.4(2) . . ?
C28 Ir1 Cl1 95.85(16) . . ?
C28 Ir1 Cl1 171.14(18) . 2_655 ?
C28 Ir1 N1 92.5(2) . . ?
C28 Ir1 N3 79.9(2) . . ?
Ir1 Cl1 Ir1 103.13(4) . 2_655 ?
C7 N1 Ir1 110.7(4) . . ?
C7 N1 C27 106.4(5) . . ?
C27 N1 Ir1 142.9(4) . . ?
C7 N2 C8 123.3(5) . . ?
C7 N2 C14 108.0(5) . . ?
C14 N2 C8 128.6(6) . . ?
C34 N3 Ir1 111.4(4) . . ?
C34 N3 C54 104.9(5) . . ?
C54 N3 Ir1 143.7(4) . . ?
C34 N4 C35 124.9(5) . . ?
C34 N4 C41 107.7(5) . . ?
C41 N4 C35 127.4(6) . . ?
C3 O1 C56 116.5(6) . . ?
C4 O2 C55 117.7(6) . . ?
C30 O3 C58 120.0(7) . . ?
C30 O3 C60 104.3(9) . . ?
C31 O4 C57 116.9(6) . . ?
C2 C1 Ir1 127.0(5) . . ?
C6 C1 Ir1 115.4(4) . . ?
C6 C1 C2 117.4(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 H2 119.5 . . ?
O1 C3 C2 125.1(7) . . ?
O1 C3 C4 114.4(5) . . ?
C2 C3 C4 120.5(6) . . ?
O2 C4 C3 114.7(6) . . ?
C5 C4 O2 126.0(6) . . ?
C5 C4 C3 119.3(5) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.6(6) . . ?
C1 C6 C7 111.5(5) . . ?
C5 C6 C7 126.5(6) . . ?
N1 C7 N2 110.3(5) . . ?
N1 C7 C6 118.7(5) . . ?
N2 C7 C6 130.2(5) . . ?
C9 C8 N2 118.8(5) . . ?
C9 C8 C13 120.6(6) . . ?
C13 C8 N2 120.4(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(6) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(7) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(7) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(7) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 120.7 . . ?
C12 C13 C8 118.6(7) . . ?
C12 C13 H13 120.7 . . ?
N2 C14 C15 129.6(6) . . ?
C27 C14 N2 106.4(6) . . ?
C27 C14 C15 124.0(6) . . ?
C14 C15 C20 115.9(6) . . ?
C16 C15 C14 124.7(6) . . ?
C16 C15 C20 119.4(7) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(8) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.1(9) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 116.6 . . ?
C18 C19 C20 126.9(9) . . ?
C20 C19 H19 116.6 . . ?
C15 C20 C21 119.6(7) . . ?
C19 C20 C15 114.7(7) . . ?
C19 C20 C21 125.7(8) . . ?
C22 C21 C20 119.4(7) . . ?
C22 C21 C26 118.5(6) . . ?
C26 C21 C20 122.0(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(7) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(7) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 117.6(6) . . ?
C25 C26 C21 119.2(6) . . ?
C25 C26 C27 122.9(6) . . ?
N1 C27 C26 130.4(6) . . ?
C14 C27 N1 108.6(5) . . ?
C14 C27 C26 120.4(6) . . ?
O1 C56 H56A 109.5 . . ?
O1 C56 H56B 109.5 . . ?
O1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 C55 H55A 109.5 . . ?
O2 C55 H55B 109.5 . . ?
O2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C29 C28 Ir1 127.2(5) . . ?
C29 C28 C33 118.0(5) . . ?
C33 C28 Ir1 114.8(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
O3 C30 C29 122.0(7) . . ?
O3 C30 C31 117.2(6) . . ?
C29 C30 C31 120.7(7) . . ?
O4 C31 C30 116.1(6) . . ?
C32 C31 O4 124.2(6) . . ?
C32 C31 C30 119.7(5) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.3(6) . . ?
C28 C33 C34 112.9(5) . . ?
C32 C33 C34 126.0(6) . . ?
N3 C34 C33 117.7(6) . . ?
N4 C34 N3 112.2(6) . . ?
N4 C34 C33 129.2(5) . . ?
C36 C35 N4 118.7(6) . . ?
C40 C35 N4 120.0(5) . . ?
C40 C35 C36 121.3(5) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(6) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(6) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(6) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(7) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 118.7(6) . . ?
C35 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
N4 C41 C42 129.5(6) . . ?
C54 C41 N4 105.3(6) . . ?
C54 C41 C42 125.1(6) . . ?
C41 C42 C43 126.2(6) . . ?
C47 C42 C41 115.5(6) . . ?
C47 C42 C43 118.3(7) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122.3(7) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(8) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(8) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 121.2 . . ?
C47 C46 C45 117.6(7) . . ?
C47 C46 H46 121.2 . . ?
C42 C47 C46 121.3(7) . . ?
C42 C47 C48 121.5(6) . . ?
C46 C47 C48 117.0(6) . . ?
C49 C48 C47 122.5(6) . . ?
C53 C48 C47 119.9(6) . . ?
C53 C48 C49 117.6(6) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.2(7) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(6) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(6) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.7(7) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C52 119.6(6) . . ?
C48 C53 C54 118.0(6) . . ?
C52 C53 C54 122.4(6) . . ?
N3 C54 C53 130.2(5) . . ?
C41 C54 N3 109.8(5) . . ?
C41 C54 C53 119.7(6) . . ?
O4 C57 H57A 109.5 . . ?
O4 C57 H57B 109.5 . . ?
O4 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 C58 H58A 109.5 . . ?
O3 C58 H58B 109.5 . . ?
O3 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O3 C60 H60A 109.5 . . ?
O3 C60 H60B 109.5 . . ?
O3 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 C7 N2 174.8(4) . . . . ?
Ir1 N1 C7 C6 -14.2(6) . . . . ?
Ir1 N1 C27 C14 -176.4(5) . . . . ?
Ir1 N1 C27 C26 12.7(10) . . . . ?
Ir1 N3 C34 N4 174.8(4) . . . . ?
Ir1 N3 C34 C33 -15.4(7) . . . . ?
Ir1 N3 C54 C41 -174.3(5) . . . . ?
Ir1 N3 C54 C53 12.1(11) . . . . ?
Ir1 C1 C2 C3 174.3(5) . . . . ?
Ir1 C1 C6 C5 -173.3(4) . . . . ?
Ir1 C1 C6 C7 13.4(6) . . . . ?
Ir1 C28 C29 C30 178.2(5) . . . . ?
Ir1 C28 C33 C32 -178.3(5) . . . . ?
Ir1 C28 C33 C34 10.9(7) . . . . ?
N2 C8 C9 C10 -173.6(7) . . . . ?
N2 C8 C13 C12 174.7(7) . . . . ?
N2 C14 C15 C16 9.2(11) . . . . ?
N2 C14 C15 C20 -169.8(7) . . . . ?
N2 C14 C27 N1 -2.0(6) . . . . ?
N2 C14 C27 C26 169.9(5) . . . . ?
N4 C35 C36 C37 -174.9(6) . . . . ?
N4 C35 C40 C39 176.5(7) . . . . ?
N4 C41 C42 C43 7.9(11) . . . . ?
N4 C41 C42 C47 -172.5(6) . . . . ?
N4 C41 C54 N3 -1.8(6) . . . . ?
N4 C41 C54 C53 172.6(5) . . . . ?
O1 C3 C4 O2 0.7(9) . . . . ?
O1 C3 C4 C5 -178.5(6) . . . . ?
O2 C4 C5 C6 179.5(6) . . . . ?
O3 C30 C31 O4 -1.6(9) . . . . ?
O3 C30 C31 C32 178.3(6) . . . . ?
O4 C31 C32 C33 -178.3(6) . . . . ?
C1 C2 C3 O1 -180.0(6) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
C1 C6 C7 N1 1.2(7) . . . . ?
C1 C6 C7 N2 170.2(6) . . . . ?
C2 C1 C6 C5 2.7(8) . . . . ?
C2 C1 C6 C7 -170.5(5) . . . . ?
C2 C3 C4 O2 -178.0(6) . . . . ?
C2 C3 C4 C5 2.8(10) . . . . ?
C3 C4 C5 C6 -1.4(10) . . . . ?
C4 C5 C6 C1 -1.4(9) . . . . ?
C4 C5 C6 C7 170.7(6) . . . . ?
C5 C6 C7 N1 -171.6(5) . . . . ?
C5 C6 C7 N2 -2.7(10) . . . . ?
C6 C1 C2 C3 -1.3(9) . . . . ?
C7 N1 C27 C14 5.0(6) . . . . ?
C7 N1 C27 C26 -165.8(6) . . . . ?
C7 N2 C8 C9 78.1(8) . . . . ?
C7 N2 C8 C13 -96.9(8) . . . . ?
C7 N2 C14 C15 175.4(6) . . . . ?
C7 N2 C14 C27 -1.7(6) . . . . ?
C8 N2 C7 N1 -179.3(5) . . . . ?
C8 N2 C7 C6 11.1(9) . . . . ?
C8 N2 C14 C15 -0.1(10) . . . . ?
C8 N2 C14 C27 -177.1(5) . . . . ?
C8 C9 C10 C11 0.0(12) . . . . ?
C9 C8 C13 C12 -0.2(11) . . . . ?
C9 C10 C11 C12 -2.6(14) . . . . ?
C10 C11 C12 C13 3.9(14) . . . . ?
C11 C12 C13 C8 -2.4(13) . . . . ?
C13 C8 C9 C10 1.4(11) . . . . ?
C14 N2 C7 N1 5.0(6) . . . . ?
C14 N2 C7 C6 -164.7(6) . . . . ?
C14 N2 C8 C9 -107.1(8) . . . . ?
C14 N2 C8 C13 77.9(8) . . . . ?
C14 C15 C16 C17 -175.6(7) . . . . ?
C14 C15 C20 C19 177.1(8) . . . . ?
C14 C15 C20 C21 -1.1(11) . . . . ?
C15 C14 C27 N1 -179.3(6) . . . . ?
C15 C14 C27 C26 -7.4(9) . . . . ?
C15 C16 C17 C18 -0.1(13) . . . . ?
C15 C20 C21 C22 176.5(7) . . . . ?
C15 C20 C21 C26 -3.9(11) . . . . ?
C16 C15 C20 C19 -2.0(12) . . . . ?
C16 C15 C20 C21 179.8(7) . . . . ?
C16 C17 C18 C19 -4.7(15) . . . . ?
C17 C18 C19 C20 6.5(18) . . . . ?
C18 C19 C20 C15 -3.2(16) . . . . ?
C18 C19 C20 C21 174.9(10) . . . . ?
C19 C20 C21 C22 -1.4(13) . . . . ?
C19 C20 C21 C26 178.2(9) . . . . ?
C20 C15 C16 C17 3.4(12) . . . . ?
C20 C21 C22 C23 -178.7(8) . . . . ?
C20 C21 C26 C25 177.6(6) . . . . ?
C20 C21 C26 C27 3.5(10) . . . . ?
C21 C22 C23 C24 1.0(12) . . . . ?
C21 C26 C27 N1 171.9(6) . . . . ?
C21 C26 C27 C14 2.0(9) . . . . ?
C22 C21 C26 C25 -2.8(10) . . . . ?
C22 C21 C26 C27 -176.9(6) . . . . ?
C22 C23 C24 C25 -2.6(12) . . . . ?
C23 C24 C25 C26 1.4(10) . . . . ?
C24 C25 C26 C21 1.3(9) . . . . ?
C24 C25 C26 C27 175.1(6) . . . . ?
C25 C26 C27 N1 -2.0(10) . . . . ?
C25 C26 C27 C14 -171.9(6) . . . . ?
C26 C21 C22 C23 1.7(11) . . . . ?
C27 N1 C7 N2 -6.1(6) . . . . ?
C27 N1 C7 C6 164.8(5) . . . . ?
C27 C14 C15 C16 -174.2(7) . . . . ?
C27 C14 C15 C20 6.8(10) . . . . ?
C56 O1 C3 C2 1.4(11) . . . . ?
C56 O1 C3 C4 -177.2(8) . . . . ?
C55 O2 C4 C3 -176.4(7) . . . . ?
C55 O2 C4 C5 2.7(11) . . . . ?
C28 C29 C30 O3 -179.2(6) . . . . ?
C28 C29 C30 C31 0.6(10) . . . . ?
C28 C33 C34 N3 3.5(8) . . . . ?
C28 C33 C34 N4 171.4(6) . . . . ?
C29 C28 C33 C32 0.0(9) . . . . ?
C29 C28 C33 C34 -170.8(5) . . . . ?
C29 C30 C31 O4 178.5(6) . . . . ?
C29 C30 C31 C32 -1.6(10) . . . . ?
C30 C31 C32 C33 1.7(10) . . . . ?
C31 C32 C33 C28 -0.9(9) . . . . ?
C31 C32 C33 C34 168.5(6) . . . . ?
C32 C33 C34 N3 -166.6(6) . . . . ?
C32 C33 C34 N4 1.3(10) . . . . ?
C33 C28 C29 C30 0.1(9) . . . . ?
C34 N3 C54 C41 3.3(6) . . . . ?
C34 N3 C54 C53 -170.3(6) . . . . ?
C34 N4 C35 C36 76.0(8) . . . . ?
C34 N4 C35 C40 -100.7(8) . . . . ?
C34 N4 C41 C42 177.5(6) . . . . ?
C34 N4 C41 C54 -0.5(6) . . . . ?
C35 N4 C34 N3 -175.1(5) . . . . ?
C35 N4 C34 C33 16.5(10) . . . . ?
C35 N4 C41 C42 -4.7(10) . . . . ?
C35 N4 C41 C54 177.3(6) . . . . ?
C35 C36 C37 C38 -3.2(11) . . . . ?
C36 C35 C40 C39 0.0(12) . . . . ?
C36 C37 C38 C39 3.0(12) . . . . ?
C37 C38 C39 C40 -1.3(13) . . . . ?
C38 C39 C40 C35 -0.2(13) . . . . ?
C40 C35 C36 C37 1.6(11) . . . . ?
C41 N4 C34 N3 2.7(7) . . . . ?
C41 N4 C34 C33 -165.6(6) . . . . ?
C41 N4 C35 C36 -101.5(8) . . . . ?
C41 N4 C35 C40 81.9(9) . . . . ?
C41 C42 C43 C44 -178.3(8) . . . . ?
C41 C42 C47 C46 -179.3(6) . . . . ?
C41 C42 C47 C48 -4.3(9) . . . . ?
C42 C41 C54 N3 -179.9(6) . . . . ?
C42 C41 C54 C53 -5.5(9) . . . . ?
C42 C43 C44 C45 -0.7(14) . . . . ?
C42 C47 C48 C49 -179.0(6) . . . . ?
C42 C47 C48 C53 4.2(9) . . . . ?
C43 C42 C47 C46 0.4(10) . . . . ?
C43 C42 C47 C48 175.4(6) . . . . ?
C43 C44 C45 C46 -3.1(14) . . . . ?
C44 C45 C46 C47 5.3(12) . . . . ?
C45 C46 C47 C42 -4.0(11) . . . . ?
C45 C46 C47 C48 -179.2(7) . . . . ?
C46 C47 C48 C49 -3.8(9) . . . . ?
C46 C47 C48 C53 179.3(6) . . . . ?
C47 C42 C43 C44 2.1(11) . . . . ?
C47 C48 C49 C50 -175.5(6) . . . . ?
C47 C48 C53 C52 173.3(6) . . . . ?
C47 C48 C53 C54 -4.2(9) . . . . ?
C48 C49 C50 C51 2.2(10) . . . . ?
C48 C53 C54 N3 177.8(6) . . . . ?
C48 C53 C54 C41 4.8(9) . . . . ?
C49 C48 C53 C52 -3.8(9) . . . . ?
C49 C48 C53 C54 178.8(6) . . . . ?
C49 C50 C51 C52 -3.3(10) . . . . ?
C50 C51 C52 C53 0.9(9) . . . . ?
C51 C52 C53 C48 2.7(9) . . . . ?
C51 C52 C53 C54 180.0(6) . . . . ?
C52 C53 C54 N3 0.5(10) . . . . ?
C52 C53 C54 C41 -172.6(6) . . . . ?
C53 C48 C49 C50 1.4(9) . . . . ?
C54 N3 C34 N4 -3.7(7) . . . . ?
C54 N3 C34 C33 166.1(5) . . . . ?
C54 C41 C42 C43 -174.5(7) . . . . ?
C54 C41 C42 C47 5.1(9) . . . . ?
C57 O4 C31 C30 -154.2(6) . . . . ?
C57 O4 C31 C32 25.9(9) . . . . ?
C58 O3 C30 C29 34.0(13) . . . . ?
C58 O3 C30 C31 -145.9(10) . . . . ?
C60 O3 C30 C29 -95.1(10) . . . . ?
C60 O3 C30 C31 85.0(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.788 -0.109 -0.991 3159.8 1597.7 '40 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_st39_2
_database_code_depnum_ccdc_archive 'CCDC 2052167'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H43 F2 Ir N4 O4 S, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C70.50 H46 Cl3 F2 Ir N4 O4 S'
_chemical_formula_weight         1381.72
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.5656(15)
_cell_length_b                   17.6138(11)
_cell_length_c                   29.183(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.663(2)
_cell_angle_gamma                90
_cell_volume                     11974.9(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1005 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.7497.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5528
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'recrystallization from CH2Cl2/CH3OH'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.748
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_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                8299
_reflns_number_total             10610
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.717
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10610
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1197P)²+209.5360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2A-C62 = S2A-C0AA
 1.71 with sigma of 0.01
 C41A-C63
 1.376 with sigma of 0.01
 C41A-C0AA
 1.35 with sigma of 0.01
 O7-C3AA
 1.45 with sigma of 0.02
 N4-C2BA \\sim N4-C35
 with sigma of 0.01
 C64-C0AA \\sim C64-C63 \\sim C63-C62
 with sigma of 0.01
3. Restrained planarity
 C62, S2A, C0AA, C64, C63
 with sigma of 0.01
 C66, C65, C64, C63, C62, C67
 with sigma of 0.01
 S2A, C0AA, C41A, C63, C62
 with sigma of 0.01
 C66, C68, O1, O2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(C68) = Uanis(O2) = Uanis(C69)
Uanis(C35) = Uanis(C40) = Uanis(C39) = Uanis(C38) = Uanis(C37) = Uanis(C36) =
Uanis(C2BA) = Uanis(C4BA) = Uanis(C1BA) = Uanis(C3BA) = Uanis(C0BA) =
Uanis(C8AA)
Uanis(C6AA) = Uanis(C9AA) = Uanis(C4AA) = Uanis(C5AA) = Uanis(C1AA)
Uanis(O11) = Uanis(C2AA) = Uanis(O7)
Uanis(C58) = Uanis(C1AA) = Uanis(S1) = Uanis(C5AA) = Uanis(C55) = Uanis(C4AA) =
Uanis(C56) = Uanis(C9AA) = Uanis(C6AA) = Uanis(C57)
Uanis(C42) = Uanis(C47) = Uanis(C46) = Uanis(C45) = Uanis(C44) = Uanis(C43)
Uanis(C62) = Uanis(C63) = Uanis(C64) = Uanis(C66)
Uanis(C66) = Uanis(C62) = Uanis(C63) = Uanis(C64) = Uanis(C65)
Uanis(C20) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19)
Uiso(S2A) = Uiso(C41A) = Uiso(C0AA)
Uanis(C67) = Uanis(C62) = Uanis(C63) = Uanis(C65) = Uanis(C66) = Uanis(C64)
Uanis(C7AA) = Uanis(Cl1)
Uanis(C69) = Uanis(O2) = Uanis(C68) = Uanis(O1) = Uanis(C66) = Uanis(C65) =
Uanis(C64) = Uanis(C63) = Uanis(C62) = Uanis(C67)
5. Others
 Fixed Sof: S1(0.82) H63(0.82) H63A(0.18) C64(0.82) H64(0.82) C66(0.82)
 C67(0.82) H67(0.82) C1AA(0.18) H1AA(0.18) C5AA(0.18) H5AA(0.18) C4AA(0.18)
 H4AA(0.18) C9AA(0.18) C6AA(0.18) H6AA(0.18) C57(0.82) H57(0.82) C35(0.5)
 C40(0.5) H40(0.5) C39(0.5) H39(0.5) C38(0.5) H38(0.5) C37(0.5) H37(0.5)
 C36(0.5) H36(0.5) C55(0.82) H55(0.82) C56(0.82) H56(0.82) C2BA(0.5) C0BA(0.5)
 H0BA(0.5) C3BA(0.5) H3BA(0.5) C1BA(0.5) H1BA(0.5) C8AA(0.5) H8AA(0.5)
 C4BA(0.5) H4BA(0.5) O7(0.18) O11(0.18) C2AA(0.18) C3AA(0.18) H3AA(0.18)
 H3AB(0.18) H3AC(0.18) H7AA(0.5) H7AB(0.5) C65(0.82) H65(0.82) O1(0.82)
 C68(0.82) O2(0.82) C69(0.82) H69A(0.82) H69B(0.82) H69C(0.82) S2A(0.18)
 C0AA(0.18) H0AA(0.18) C41A(0.18) H41A(0.18)
6.a Secondary CH2 refined with riding coordinates:
 C7AA(H7AA,H7AB), C70(H70A,H70B)
6.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C63(H63), C63(H63A), C64(H64), C67(H67), C32(H32), C29(H29), C2(H2),
  C5(H5), C1AA(H1AA), C5AA(H5AA), C4AA(H4AA), C6AA(H6AA), C4(H4), C25(H25),
 C9(H9), C31(H31), C23(H23), C12(H12), C44(H44), C46(H46), C45(H45), C13(H13),
 C43(H43), C24(H24), C57(H57), C22(H22), C40(H40), C39(H39), C38(H38), C37(H37),
  C36(H36), C52(H52), C49(H49), C55(H55), C50(H50), C11(H11), C16(H16),
 C51(H51), C17(H17), C19(H19), C10(H10), C18(H18), C56(H56), C0BA(H0BA),
 C3BA(H3BA), C1BA(H1BA), C8AA(H8AA), C4BA(H4BA), C65(H65), C0AA(H0AA),
 C41A(H41A)
6.c Fitted hexagon refined as free rotating group:
 C58(C1AA,C5AA,C4AA,C9AA,C6AA), C35(C40,C39,C38,C37,C36), C2BA(C0BA,C3BA,C1BA,
 C8AA,C4BA)
6.d Idealised Me refined as rotating group:
 C3AA(H3AA,H3AB,H3AC), C69(H69A,H69B,H69C)
;
_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 0.32036(2) 0.53497(2) 0.37266(2) 0.03536(16) Uani 1 1 d . . . . .
S1 S 0.3133(2) 0.6984(2) 0.50884(14) 0.0664(10) Uani 0.82 1 d . . P A 1
O4 O 0.3920(3) 0.4686(4) 0.4038(2) 0.0380(15) Uani 1 1 d . . . . .
O3 O 0.3221(3) 0.5859(4) 0.4410(2) 0.0401(15) Uani 1 1 d . . . . .
N1 N 0.3562(3) 0.6406(5) 0.3610(3) 0.0370(18) Uani 1 1 d . . . . .
N2 N 0.3398(4) 0.7652(5) 0.3592(3) 0.045(2) Uani 1 1 d . . . . .
C7 C 0.3160(4) 0.6953(5) 0.3546(3) 0.040(2) Uani 1 1 d . . . . .
N3 N 0.2787(3) 0.4341(5) 0.3800(3) 0.0369(18) Uani 1 1 d . . . . .
F1 F 0.4006(3) 0.4982(4) 0.2087(2) 0.0641(18) Uani 1 1 d . . . . .
F2 F 0.0982(3) 0.5778(5) 0.2997(3) 0.088(3) Uani 1 1 d . . . . .
N4 N 0.2758(4) 0.3090(5) 0.3635(3) 0.045(2) Uani 1 1 d D . . . .
C61 C 0.4111(4) 0.4612(5) 0.4472(3) 0.036(2) Uani 1 1 d . . . . .
C27 C 0.4086(4) 0.6785(6) 0.3682(3) 0.041(2) Uani 1 1 d . . . . .
C60 C 0.3977(4) 0.5092(6) 0.4831(3) 0.038(2) Uani 1 1 d . . . . .
H60 H 0.417351 0.500300 0.513502 0.046 Uiso 1 1 calc R U . . .
C59 C 0.3575(4) 0.5687(6) 0.4773(3) 0.038(2) Uani 1 1 d . . . . .
C62 C 0.4512(6) 0.3964(8) 0.4597(5) 0.1011(19) Uani 1 1 d D . . . .
C63 C 0.4790(5) 0.3739(7) 0.5023(6) 0.1011(19) Uani 1 1 d D . . . .
H63 H 0.476639 0.403547 0.529123 0.121 Uiso 0.82 1 calc R U P B 1
H63A H 0.476699 0.403219 0.529264 0.121 Uiso 0.18 1 calc R U P C 2
C64 C 0.5106(6) 0.3075(8) 0.5055(10) 0.1011(19) Uani 0.82 1 d D . P D 1
H64 H 0.530297 0.293847 0.535185 0.121 Uiso 0.82 1 calc R U P D 1
C66 C 0.4892(7) 0.2785(10) 0.4278(8) 0.1011(19) Uani 0.82 1 d . . P D 1
C67 C 0.4579(9) 0.3435(13) 0.4225(11) 0.1011(19) Uani 0.82 1 d . . P D 1
H67 H 0.438907 0.355333 0.392280 0.121 Uiso 0.82 1 calc R U P D 1
C1 C 0.2503(4) 0.5912(6) 0.3452(3) 0.042(2) Uani 1 1 d . . . . .
C28 C 0.3318(4) 0.4833(5) 0.3129(3) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.2557(4) 0.6727(6) 0.3419(3) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.3234(4) 0.4043(6) 0.3131(3) 0.041(2) Uani 1 1 d . . . . .
C54 C 0.2461(4) 0.3968(6) 0.4103(3) 0.043(2) Uani 1 1 d . . . . .
C32 C 0.3412(5) 0.3565(7) 0.2782(4) 0.056(3) Uani 1 1 d . . . . .
H32 H 0.335146 0.303176 0.278595 0.067 Uiso 1 1 calc R U . . .
C29 C 0.3584(4) 0.5143(5) 0.2767(3) 0.040(2) Uani 1 1 d . . . . .
H29 H 0.364561 0.567506 0.275230 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4658(4) 0.6477(6) 0.3708(3) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.1959(5) 0.5604(7) 0.3304(4) 0.049(3) Uani 1 1 d . . . . .
H2 H 0.189978 0.507067 0.331175 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2091(5) 0.7188(7) 0.3252(4) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.214279 0.772093 0.323013 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3993(4) 0.7564(6) 0.3684(3) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.3071(5) 0.8353(6) 0.3568(4) 0.048(3) Uani 1 1 d . . . . .
C58 C 0.3556(6) 0.6204(7) 0.5179(4) 0.0664(10) Uani 1 1 d G . . . .
C1AA C 0.3194(16) 0.6826(16) 0.5089(11) 0.0664(10) Uani 0.18 1 d G . P A 2
H1AA H 0.292965 0.684835 0.480920 0.080 Uiso 0.18 1 calc R U P A 2
C5AA C 0.322(2) 0.7416(17) 0.5407(15) 0.0664(10) Uani 0.18 1 d G . P A 2
H5AA H 0.297165 0.784198 0.534550 0.080 Uiso 0.18 1 calc R U P A 2
C4AA C 0.361(2) 0.7384(19) 0.5816(13) 0.0664(10) Uani 0.18 1 d G . P A 2
H4AA H 0.362300 0.778752 0.603422 0.080 Uiso 0.18 1 calc R U P A 2
C9AA C 0.397(2) 0.676(3) 0.5907(11) 0.0664(10) Uani 0.18 1 d G . P A 2
C6AA C 0.3943(16) 0.6171(19) 0.5588(9) 0.0664(10) Uani 0.18 1 d G . P A 2
H6AA H 0.419038 0.574579 0.565037 0.080 Uiso 0.18 1 calc R U P A 2
C41 C 0.2454(4) 0.3194(6) 0.4009(3) 0.043(2) Uani 1 1 d . . . . .
C53 C 0.2134(5) 0.4295(7) 0.4439(4) 0.051(3) Uani 1 1 d . . . . .
C47 C 0.1889(5) 0.2943(8) 0.4620(4) 0.0574(13) Uani 1 1 d . . . . .
C21 C 0.5113(5) 0.7004(7) 0.3776(3) 0.047(3) Uani 1 1 d . . . . .
C4 C 0.1551(5) 0.6872(7) 0.3116(4) 0.059(3) Uani 1 1 d . . . . .
H4 H 0.122754 0.718150 0.300881 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5016(6) 0.7822(8) 0.3822(5) 0.0702(15) Uani 1 1 d . . . . .
C42 C 0.2192(5) 0.2652(8) 0.4279(4) 0.0574(13) Uani 1 1 d . . . . .
C25 C 0.4760(4) 0.5698(6) 0.3648(3) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.444513 0.535710 0.359392 0.050 Uiso 1 1 calc R U . . .
C48 C 0.1831(4) 0.3768(7) 0.4691(4) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.2878(6) 0.8620(7) 0.3964(4) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.296474 0.835722 0.425060 0.073 Uiso 1 1 calc R U . . .
C31 C 0.3677(6) 0.3900(7) 0.2433(4) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.380381 0.359747 0.219870 0.071 Uiso 1 1 calc R U . . .
C23 C 0.5769(4) 0.5954(9) 0.3742(4) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.615347 0.578171 0.375456 0.072 Uiso 1 1 calc R U . . .
C34 C 0.2946(4) 0.3788(5) 0.3510(3) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.2633(6) 0.9409(7) 0.3125(5) 0.066(4) Uani 1 1 d . . . . .
H12 H 0.255181 0.968272 0.284259 0.079 Uiso 1 1 calc R U . . .
C44 C 0.2011(5) 0.1351(8) 0.4516(4) 0.0574(13) Uani 1 1 d . . . . .
H44 H 0.206007 0.081855 0.448782 0.069 Uiso 1 1 calc R U . . .
C46 C 0.1635(5) 0.2403(7) 0.4901(4) 0.0574(13) Uani 1 1 d . . . . .
H46 H 0.141652 0.257919 0.512822 0.069 Uiso 1 1 calc R U . . .
C45 C 0.1707(5) 0.1636(8) 0.4843(4) 0.0574(13) Uani 1 1 d . . . . .
H45 H 0.154013 0.129268 0.503484 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2963(5) 0.8743(6) 0.3144(4) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.310817 0.856079 0.287811 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1501(5) 0.6094(8) 0.3142(4) 0.061(3) Uani 1 1 d . . . . .
C43 C 0.2247(5) 0.1848(7) 0.4227(4) 0.0574(13) Uani 1 1 d . . . . .
H43 H 0.244628 0.165307 0.399290 0.069 Uiso 1 1 calc R U . . .
C24 C 0.5316(4) 0.5421(6) 0.3666(3) 0.046(2) Uani 1 1 d . . . . .
H24 H 0.538788 0.489610 0.362833 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3751(5) 0.4671(6) 0.2436(4) 0.049(3) Uani 1 1 d . . . . .
C57 C 0.3820(8) 0.6152(10) 0.5632(5) 0.0664(10) Uani 0.82 1 d . . P A 1
H57 H 0.406861 0.574614 0.574293 0.080 Uiso 0.82 1 calc R U P A 1
C22 C 0.5668(5) 0.6715(7) 0.3799(4) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.598428 0.705383 0.385535 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4433(6) 0.8122(7) 0.3771(5) 0.0702(15) Uani 1 1 d . . . . .
C35 C 0.2933(17) 0.2352(11) 0.3446(13) 0.069(2) Uani 0.5 1 d DG . P E 1
C40 C 0.2617(13) 0.2018(14) 0.3057(14) 0.069(2) Uani 0.5 1 d G . P E 1
H40 H 0.227385 0.225086 0.291006 0.083 Uiso 0.5 1 calc R U P E 1
C39 C 0.2805(11) 0.1343(12) 0.2883(10) 0.069(2) Uani 0.5 1 d G . P E 1
H39 H 0.258908 0.111515 0.261713 0.083 Uiso 0.5 1 calc R U P E 1
C38 C 0.3307(11) 0.1003(8) 0.3098(6) 0.069(2) Uani 0.5 1 d G . P E 1
H38 H 0.343521 0.054183 0.297879 0.083 Uiso 0.5 1 calc R U P E 1
C37 C 0.3623(12) 0.1337(11) 0.3487(6) 0.069(2) Uani 0.5 1 d G . P E 1
H37 H 0.396611 0.110421 0.363337 0.083 Uiso 0.5 1 calc R U P E 1
C36 C 0.3435(16) 0.2012(11) 0.3661(8) 0.069(2) Uani 0.5 1 d G . P E 1
H36 H 0.365088 0.223992 0.392631 0.083 Uiso 0.5 1 calc R U P E 1
C52 C 0.2081(5) 0.5071(9) 0.4505(4) 0.062(3) Uani 1 1 d . . . . .
H52 H 0.228243 0.541261 0.433551 0.075 Uiso 1 1 calc R U . . .
C49 C 0.1494(5) 0.4099(10) 0.4999(4) 0.072(4) Uani 1 1 d . . . . .
H49 H 0.128719 0.376875 0.517142 0.086 Uiso 1 1 calc R U . . .
C55 C 0.3320(8) 0.7264(9) 0.5661(5) 0.0664(10) Uani 0.82 1 d . . P A 1
H55 H 0.318256 0.771515 0.578462 0.080 Uiso 0.82 1 calc R U P A 1
C50 C 0.1447(6) 0.4859(9) 0.5065(5) 0.068(4) Uani 1 1 d . . . . .
H50 H 0.121706 0.504775 0.528035 0.082 Uiso 1 1 calc R U . . .
C11 C 0.2427(6) 0.9672(7) 0.3516(5) 0.071(4) Uani 1 1 d . . . . .
H11 H 0.219716 1.011731 0.349859 0.085 Uiso 1 1 calc R U . . .
C16 C 0.4348(6) 0.8906(7) 0.3821(5) 0.0702(15) Uani 1 1 d . . . . .
H16 H 0.396937 0.910595 0.377915 0.084 Uiso 1 1 calc R U . . .
C51 C 0.1740(6) 0.5359(8) 0.4814(4) 0.065(3) Uani 1 1 d . . . . .
H51 H 0.170607 0.589151 0.485263 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4810(6) 0.9386(8) 0.3930(5) 0.0702(15) Uani 1 1 d . . . . .
H17 H 0.474846 0.991428 0.396414 0.084 Uiso 1 1 calc R U . . .
C19 C 0.5466(6) 0.8359(7) 0.3933(5) 0.0702(15) Uani 1 1 d . . . . .
H19 H 0.585410 0.819472 0.396901 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2554(6) 0.9286(7) 0.3931(5) 0.071(4) Uani 1 1 d . . . . .
H10 H 0.241747 0.947806 0.419888 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5344(6) 0.9113(7) 0.3989(5) 0.0702(15) Uani 1 1 d . . . . .
H18 H 0.565385 0.945524 0.407231 0.084 Uiso 1 1 calc R U . . .
C56 C 0.3690(8) 0.6759(9) 0.5918(5) 0.0664(10) Uani 0.82 1 d . . P A 1
H56 H 0.383440 0.681113 0.623878 0.080 Uiso 0.82 1 calc R U P A 1
C2BA C 0.2917(17) 0.2368(12) 0.3417(13) 0.069(2) Uani 0.5 1 d DG . P E 2
C0BA C 0.2540(13) 0.2049(15) 0.3056(15) 0.069(2) Uani 0.5 1 d G . P E 2
H0BA H 0.217121 0.226716 0.296643 0.083 Uiso 0.5 1 calc R U P E 2
C3BA C 0.2702(11) 0.1412(13) 0.2827(11) 0.069(2) Uani 0.5 1 d G . P E 2
H3BA H 0.244423 0.119427 0.257998 0.083 Uiso 0.5 1 calc R U P E 2
C1BA C 0.3242(11) 0.1093(8) 0.2958(6) 0.069(2) Uani 0.5 1 d G . P E 2
H1BA H 0.335262 0.065767 0.280082 0.083 Uiso 0.5 1 calc R U P E 2
C8AA C 0.3619(11) 0.1412(11) 0.3318(6) 0.069(2) Uani 0.5 1 d G . P E 2
H8AA H 0.398800 0.119396 0.340811 0.083 Uiso 0.5 1 calc R U P E 2
C4BA C 0.3457(16) 0.2049(11) 0.3548(7) 0.069(2) Uani 0.5 1 d G . P E 2
H4BA H 0.371498 0.226685 0.379456 0.083 Uiso 0.5 1 calc R U P E 2
O7 O 0.4742(16) 0.625(2) 0.6430(11) 0.044(6) Uani 0.18 1 d D . P A 2
O11 O 0.4415(16) 0.729(2) 0.6689(12) 0.044(6) Uani 0.18 1 d . . P A 2
C2AA C 0.441(3) 0.678(3) 0.6409(18) 0.044(6) Uani 0.18 1 d . . P A 2
C3AA C 0.514(2) 0.630(4) 0.6857(15) 0.052(15) Uiso 0.18 1 d D . P A 2
H3AA H 0.549949 0.653533 0.679479 0.078 Uiso 0.18 1 calc R U P A 2
H3AB H 0.521952 0.579347 0.698496 0.078 Uiso 0.18 1 calc R U P A 2
H3AC H 0.497375 0.661608 0.708041 0.078 Uiso 0.18 1 calc R U P A 2
Cl1 Cl 0.4377(3) 0.7082(3) 0.25033(16) 0.1137(16) Uani 1 1 d . . . . .
C7AA C 0.500000 0.6516(15) 0.250000 0.1137(16) Uani 1 2 d S T P . .
H7AA H 0.505395 0.618515 0.277751 0.136 Uiso 0.5 1 calc R U P . .
H7AB H 0.494605 0.618517 0.222248 0.136 Uiso 0.5 1 calc R U P . .
C65 C 0.5157(7) 0.2607(11) 0.4699(8) 0.1011(19) Uani 0.82 1 d . . P D 1
H65 H 0.537918 0.215651 0.474732 0.121 Uiso 0.82 1 calc R U P D 1
O1 O 0.5093(6) 0.1589(8) 0.3895(5) 0.1011(19) Uani 0.82 1 d . . P D 1
C68 C 0.4945(7) 0.2236(12) 0.3830(8) 0.1011(19) Uani 0.82 1 d . . P D 1
O2 O 0.4842(6) 0.2609(8) 0.3401(5) 0.1011(19) Uani 0.82 1 d . . P D 1
C69 C 0.4836(10) 0.2220(12) 0.2937(7) 0.1011(19) Uani 0.82 1 d . . P D 1
H69A H 0.494926 0.258364 0.271358 0.152 Uiso 0.82 1 calc R U P D 1
H69B H 0.444931 0.203046 0.282585 0.152 Uiso 0.82 1 calc R U P D 1
H69C H 0.510723 0.179405 0.297300 0.152 Uiso 0.82 1 calc R U P D 1
S2A S 0.4616(5) 0.3364(8) 0.4171(5) 0.029(3) Uiso 0.18 1 d D . P D 2
C0AA C 0.5025(7) 0.2855(18) 0.4599(11) 0.029(3) Uiso 0.18 1 d D . P D 2
H0AA H 0.520133 0.239980 0.451807 0.034 Uiso 0.18 1 calc R U P D 2
C41A C 0.5105(7) 0.3076(8) 0.5048(13) 0.029(3) Uiso 0.18 1 d D . P D 2
H41A H 0.532115 0.283800 0.531070 0.034 Uiso 0.18 1 calc R U P D 2
Cl2 Cl 0.1445(3) 0.3582(4) 0.3113(3) 0.146(2) Uani 1 1 d . . . . .
Cl3 Cl 0.0717(3) 0.4196(4) 0.2300(2) 0.139(2) Uani 1 1 d . . . . .
C70 C 0.0786(10) 0.3971(13) 0.2870(7) 0.129(7) Uani 1 1 d . . . . .
H70A H 0.047920 0.360483 0.291331 0.155 Uiso 1 1 calc R U . . .
H70B H 0.071968 0.443585 0.304539 0.155 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 O4 2.140(6) . ?
Ir1 O3 2.181(6) . ?
Ir1 N1 2.091(8) . ?
Ir1 N3 2.056(8) . ?
Ir1 C1 1.989(10) . ?
Ir1 C28 2.020(10) . ?
S1 C58 1.696(12) . ?
S1 C55 1.733(17) . ?
O4 C61 1.286(12) . ?
O3 C59 1.283(11) . ?
N1 C7 1.344(12) . ?
N1 C27 1.393(12) . ?
N2 C7 1.352(13) . ?
N2 C14 1.396(13) . ?
N2 C8 1.451(13) . ?
C7 C6 1.468(14) . ?
N3 C54 1.419(12) . ?
N3 C34 1.379(13) . ?
F1 C30 1.371(12) . ?
F2 C3 1.353(13) . ?
N4 C41 1.407(13) . ?
N4 C34 1.376(12) . ?
N4 C35 1.493(12) . ?
N4 C2BA 1.495(12) . ?
C61 C60 1.419(14) . ?
C61 C62 1.491(17) . ?
C27 C26 1.445(14) . ?
C27 C14 1.389(14) . ?
C60 H60 0.9500 . ?
C60 C59 1.405(14) . ?
C59 C58 1.500(15) . ?
C62 C63 1.373(16) . ?
C62 C67 1.46(3) . ?
C62 S2A 1.677(9) . ?
C63 H63 0.9500 . ?
C63 H63A 0.9500 . ?
C63 C64 1.381(16) . ?
C63 C41A 1.380(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.35(3) . ?
C66 C67 1.36(3) . ?
C66 C65 1.33(3) . ?
C66 C68 1.65(3) . ?
C67 H67 0.9500 . ?
C1 C6 1.446(15) . ?
C1 C2 1.399(15) . ?
C28 C33 1.404(13) . ?
C28 C29 1.418(13) . ?
C6 C5 1.393(15) . ?
C33 C32 1.435(15) . ?
C33 C34 1.451(13) . ?
C54 C41 1.391(15) . ?
C54 C53 1.454(15) . ?
C32 H32 0.9500 . ?
C32 C31 1.402(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(15) . ?
C26 C21 1.410(15) . ?
C26 C25 1.407(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(16) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(16) . ?
C14 C15 1.423(16) . ?
C8 C9 1.386(16) . ?
C8 C13 1.405(15) . ?
C58 C1AA 1.3900 . ?
C58 C6AA 1.3900 . ?
C58 C57 1.38(2) . ?
C1AA H1AA 0.9500 . ?
C1AA C5AA 1.3900 . ?
C5AA H5AA 0.9500 . ?
C5AA C4AA 1.3900 . ?
C4AA H4AA 0.9500 . ?
C4AA C9AA 1.3900 . ?
C9AA C6AA 1.3900 . ?
C9AA C2AA 1.67(6) . ?
C6AA H6AA 0.9500 . ?
C41 C42 1.434(14) . ?
C53 C48 1.437(16) . ?
C53 C52 1.39(2) . ?
C47 C42 1.406(18) . ?
C47 C48 1.478(18) . ?
C47 C46 1.443(15) . ?
C21 C20 1.468(18) . ?
C21 C22 1.394(16) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(18) . ?
C20 C15 1.46(2) . ?
C20 C19 1.422(18) . ?
C42 C43 1.432(18) . ?
C25 H25 0.9500 . ?
C25 C24 1.391(14) . ?
C48 C49 1.412(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(17) . ?
C31 H31 0.9500 . ?
C31 C30 1.369(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.413(17) . ?
C23 C22 1.378(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.404(16) . ?
C12 C11 1.38(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.371(17) . ?
C44 C43 1.388(15) . ?
C46 H46 0.9500 . ?
C46 C45 1.376(18) . ?
C45 H45 0.9500 . ?
C13 H13 0.9500 . ?
C43 H43 0.9500 . ?
C24 H24 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.42(2) . ?
C22 H22 0.9500 . ?
C15 C16 1.406(18) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.391(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.36(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.39(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(19) . ?
C11 H11 0.9500 . ?
C11 C10 1.38(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(18) . ?
C51 H51 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.333(19) . ?
C19 H19 0.9500 . ?
C19 C18 1.374(18) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C56 H56 0.9500 . ?
C2BA C0BA 1.3900 . ?
C2BA C4BA 1.3900 . ?
C0BA H0BA 0.9500 . ?
C0BA C3BA 1.3900 . ?
C3BA H3BA 0.9500 . ?
C3BA C1BA 1.3900 . ?
C1BA H1BA 0.9500 . ?
C1BA C8AA 1.3900 . ?
C8AA H8AA 0.9500 . ?
C8AA C4BA 1.3900 . ?
C4BA H4BA 0.9500 . ?
O7 C2AA 1.20(6) . ?
O7 C3AA 1.45(2) . ?
O11 C2AA 1.22(6) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
Cl1 C7AA 1.776(16) . ?
C7AA H7AA 0.9900 . ?
C7AA H7AB 0.9900 . ?
C65 H65 0.9500 . ?
O1 C68 1.20(2) . ?
C68 O2 1.40(2) . ?
O2 C69 1.52(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
S2A C0AA 1.712(10) . ?
C0AA H0AA 0.9500 . ?
C0AA C41A 1.353(10) . ?
C41A H41A 0.9500 . ?
Cl2 C70 1.75(2) . ?
Cl3 C70 1.70(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ir1 O3 86.1(2) . . ?
N1 Ir1 O4 104.1(3) . . ?
N1 Ir1 O3 80.2(3) . . ?
N3 Ir1 O4 80.9(3) . . ?
N3 Ir1 O3 101.8(3) . . ?
N3 Ir1 N1 174.8(3) . . ?
C1 Ir1 O4 176.1(3) . . ?
C1 Ir1 O3 93.7(3) . . ?
C1 Ir1 N1 79.8(4) . . ?
C1 Ir1 N3 95.3(4) . . ?
C1 Ir1 C28 95.0(4) . . ?
C28 Ir1 O4 85.5(3) . . ?
C28 Ir1 O3 170.9(3) . . ?
C28 Ir1 N1 98.7(3) . . ?
C28 Ir1 N3 80.1(3) . . ?
C58 S1 C55 91.2(7) . . ?
C61 O4 Ir1 127.7(6) . . ?
C59 O3 Ir1 125.4(6) . . ?
C7 N1 Ir1 111.6(6) . . ?
C7 N1 C27 105.5(8) . . ?
C27 N1 Ir1 140.6(6) . . ?
C7 N2 C14 107.9(8) . . ?
C7 N2 C8 124.1(9) . . ?
C14 N2 C8 128.0(9) . . ?
N1 C7 N2 111.5(9) . . ?
N1 C7 C6 118.4(9) . . ?
N2 C7 C6 130.0(9) . . ?
C54 N3 Ir1 141.0(7) . . ?
C34 N3 Ir1 111.6(6) . . ?
C34 N3 C54 106.2(8) . . ?
C41 N4 C35 127.0(16) . . ?
C41 N4 C2BA 129.2(16) . . ?
C34 N4 C41 108.2(8) . . ?
C34 N4 C35 124.2(16) . . ?
C34 N4 C2BA 122.4(15) . . ?
O4 C61 C60 125.7(9) . . ?
O4 C61 C62 115.7(9) . . ?
C60 C61 C62 118.6(9) . . ?
N1 C27 C26 128.8(9) . . ?
C14 C27 N1 109.7(9) . . ?
C14 C27 C26 121.2(9) . . ?
C61 C60 H60 117.4 . . ?
C59 C60 C61 125.3(9) . . ?
C59 C60 H60 117.4 . . ?
O3 C59 C60 128.1(9) . . ?
O3 C59 C58 114.6(9) . . ?
C60 C59 C58 117.3(9) . . ?
C61 C62 S2A 117.3(12) . . ?
C63 C62 C61 129.9(12) . . ?
C63 C62 C67 113.5(17) . . ?
C63 C62 S2A 112.7(12) . . ?
C67 C62 C61 116.3(16) . . ?
C62 C63 H63 120.5 . . ?
C62 C63 H63A 120.9 . . ?
C62 C63 C64 119.0(19) . . ?
C62 C63 C41A 118(2) . . ?
C64 C63 H63 120.5 . . ?
C41A C63 H63A 120.9 . . ?
C63 C64 H64 117.4 . . ?
C65 C64 C63 125(2) . . ?
C65 C64 H64 117.4 . . ?
C67 C66 C68 121(2) . . ?
C65 C66 C67 118(2) . . ?
C65 C66 C68 120.9(18) . . ?
C62 C67 H67 117.6 . . ?
C66 C67 C62 125(3) . . ?
C66 C67 H67 117.6 . . ?
C6 C1 Ir1 116.4(7) . . ?
C2 C1 Ir1 126.7(8) . . ?
C2 C1 C6 116.9(9) . . ?
C33 C28 Ir1 113.9(7) . . ?
C33 C28 C29 117.6(9) . . ?
C29 C28 Ir1 127.0(7) . . ?
C1 C6 C7 110.1(9) . . ?
C5 C6 C7 127.8(10) . . ?
C5 C6 C1 121.9(10) . . ?
C28 C33 C32 121.5(9) . . ?
C28 C33 C34 113.1(8) . . ?
C32 C33 C34 125.4(9) . . ?
N3 C54 C53 129.0(10) . . ?
C41 C54 N3 108.9(9) . . ?
C41 C54 C53 121.9(10) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 C33 118.6(10) . . ?
C31 C32 H32 120.7 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(9) . . ?
C30 C29 H29 120.1 . . ?
C21 C26 C27 116.3(9) . . ?
C25 C26 C27 122.4(9) . . ?
C25 C26 C21 121.2(10) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(11) . . ?
C3 C2 H2 120.5 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(11) . . ?
C4 C5 H5 119.8 . . ?
N2 C14 C15 129.9(10) . . ?
C27 C14 N2 105.3(9) . . ?
C27 C14 C15 124.9(10) . . ?
C9 C8 N2 119.2(10) . . ?
C9 C8 C13 122.0(10) . . ?
C13 C8 N2 118.8(10) . . ?
C59 C58 S1 117.1(9) . . ?
C1AA C58 C59 114.8(13) . . ?
C1AA C58 C6AA 120.0 . . ?
C6AA C58 C59 124.0(13) . . ?
C57 C58 S1 112.0(10) . . ?
C57 C58 C59 130.9(12) . . ?
C58 C1AA H1AA 120.0 . . ?
C5AA C1AA C58 120.0 . . ?
C5AA C1AA H1AA 120.0 . . ?
C1AA C5AA H5AA 120.0 . . ?
C1AA C5AA C4AA 120.0 . . ?
C4AA C5AA H5AA 120.0 . . ?
C5AA C4AA H4AA 120.0 . . ?
C9AA C4AA C5AA 120.0 . . ?
C9AA C4AA H4AA 120.0 . . ?
C4AA C9AA C2AA 116(3) . . ?
C6AA C9AA C4AA 120.0 . . ?
C6AA C9AA C2AA 124(3) . . ?
C58 C6AA H6AA 120.0 . . ?
C9AA C6AA C58 120.0 . . ?
C9AA C6AA H6AA 120.0 . . ?
N4 C41 C42 130.6(11) . . ?
C54 C41 N4 106.7(8) . . ?
C54 C41 C42 122.6(10) . . ?
C48 C53 C54 116.3(11) . . ?
C52 C53 C54 123.4(11) . . ?
C52 C53 C48 120.2(11) . . ?
C42 C47 C48 121.7(10) . . ?
C42 C47 C46 117.4(12) . . ?
C46 C47 C48 120.9(12) . . ?
C26 C21 C20 122.2(10) . . ?
C22 C21 C26 117.0(11) . . ?
C22 C21 C20 120.8(11) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 C5 117.5(11) . . ?
C3 C4 H4 121.2 . . ?
C15 C20 C21 120.3(11) . . ?
C19 C20 C21 123.5(12) . . ?
C19 C20 C15 116.1(12) . . ?
C47 C42 C41 116.8(12) . . ?
C47 C42 C43 120.0(10) . . ?
C43 C42 C41 123.2(11) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(10) . . ?
C24 C25 H25 119.5 . . ?
C53 C48 C47 120.1(10) . . ?
C49 C48 C53 115.4(12) . . ?
C49 C48 C47 124.5(11) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(12) . . ?
C10 C9 H9 120.9 . . ?
C32 C31 H31 120.5 . . ?
C30 C31 C32 118.9(11) . . ?
C30 C31 H31 120.5 . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(10) . . ?
N3 C34 C33 116.7(8) . . ?
N4 C34 N3 109.9(8) . . ?
N4 C34 C33 133.3(9) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(12) . . ?
C45 C44 H44 120.3 . . ?
C45 C44 C43 119.3(13) . . ?
C43 C44 H44 120.3 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.4(12) . . ?
C45 C46 H46 119.8 . . ?
C44 C45 C46 122.3(11) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C8 C13 H13 121.0 . . ?
C12 C13 C8 117.9(11) . . ?
C12 C13 H13 121.0 . . ?
F2 C3 C2 117.6(11) . . ?
F2 C3 C4 118.1(11) . . ?
C4 C3 C2 124.2(11) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(12) . . ?
C44 C43 H43 119.7 . . ?
C25 C24 C23 117.3(10) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
F1 C30 C29 118.9(9) . . ?
C31 C30 F1 117.4(10) . . ?
C31 C30 C29 123.7(10) . . ?
C58 C57 H57 122.9 . . ?
C58 C57 C56 114.2(14) . . ?
C56 C57 H57 122.9 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(11) . . ?
C23 C22 H22 119.1 . . ?
C14 C15 C20 114.6(11) . . ?
C16 C15 C14 125.8(13) . . ?
C16 C15 C20 119.5(12) . . ?
C40 C35 N4 122(2) . . ?
C40 C35 C36 120.0 . . ?
C36 C35 N4 118(2) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C53 C52 H52 119.3 . . ?
C53 C52 C51 121.4(13) . . ?
C51 C52 H52 119.3 . . ?
C48 C49 H49 117.9 . . ?
C50 C49 C48 124.1(12) . . ?
C50 C49 H49 117.9 . . ?
S1 C55 H55 123.6 . . ?
C56 C55 S1 112.9(11) . . ?
C56 C55 H55 123.6 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(12) . . ?
C51 C50 H50 120.3 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(12) . . ?
C10 C11 H11 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(13) . . ?
C17 C16 H16 119.8 . . ?
C52 C51 C50 119.4(14) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(13) . . ?
C18 C17 H17 119.8 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(14) . . ?
C18 C19 H19 119.7 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(13) . . ?
C11 C10 H10 119.4 . . ?
C17 C18 C19 122.9(13) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C57 C56 H56 125.1 . . ?
C55 C56 C57 109.7(14) . . ?
C55 C56 H56 125.1 . . ?
C0BA C2BA N4 120(2) . . ?
C0BA C2BA C4BA 120.0 . . ?
C4BA C2BA N4 120(2) . . ?
C2BA C0BA H0BA 120.0 . . ?
C2BA C0BA C3BA 120.0 . . ?
C3BA C0BA H0BA 120.0 . . ?
C0BA C3BA H3BA 120.0 . . ?
C0BA C3BA C1BA 120.0 . . ?
C1BA C3BA H3BA 120.0 . . ?
C3BA C1BA H1BA 120.0 . . ?
C3BA C1BA C8AA 120.0 . . ?
C8AA C1BA H1BA 120.0 . . ?
C1BA C8AA H8AA 120.0 . . ?
C4BA C8AA C1BA 120.0 . . ?
C4BA C8AA H8AA 120.0 . . ?
C2BA C4BA H4BA 120.0 . . ?
C8AA C4BA C2BA 120.0 . . ?
C8AA C4BA H4BA 120.0 . . ?
C2AA O7 C3AA 109(4) . . ?
O7 C2AA C9AA 110(4) . . ?
O7 C2AA O11 127(5) . . ?
O11 C2AA C9AA 122(4) . . ?
O7 C3AA H3AA 109.5 . . ?
O7 C3AA H3AB 109.5 . . ?
O7 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
Cl1 C7AA Cl1 111.7(15) 2_655 . ?
Cl1 C7AA H7AA 109.3 2_655 . ?
Cl1 C7AA H7AA 109.3 . . ?
Cl1 C7AA H7AB 109.3 . . ?
Cl1 C7AA H7AB 109.3 2_655 . ?
H7AA C7AA H7AB 107.9 . . ?
C64 C65 H65 120.5 . . ?
C66 C65 C64 119(2) . . ?
C66 C65 H65 120.5 . . ?
O1 C68 C66 119.2(19) . . ?
O1 C68 O2 126(2) . . ?
O2 C68 C66 114.2(16) . . ?
C68 O2 C69 124.3(15) . . ?
O2 C69 H69A 109.5 . . ?
O2 C69 H69B 109.5 . . ?
O2 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 S2A C0AA 85.3(17) . . ?
S2A C0AA H0AA 118.7 . . ?
C41A C0AA S2A 123(3) . . ?
C41A C0AA H0AA 118.7 . . ?
C63 C41A H41A 129.4 . . ?
C0AA C41A C63 101(3) . . ?
C0AA C41A H41A 129.4 . . ?
Cl2 C70 H70A 108.3 . . ?
Cl2 C70 H70B 108.3 . . ?
Cl3 C70 Cl2 115.9(15) . . ?
Cl3 C70 H70A 108.3 . . ?
Cl3 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O4 C61 C60 -16.1(13) . . . . ?
Ir1 O4 C61 C62 164.3(7) . . . . ?
Ir1 O3 C59 C60 -8.0(14) . . . . ?
Ir1 O3 C59 C58 170.8(8) . . . . ?
Ir1 N1 C7 N2 163.9(6) . . . . ?
Ir1 N1 C7 C6 -19.0(10) . . . . ?
Ir1 N1 C27 C26 29.1(16) . . . . ?
Ir1 N1 C27 C14 -156.8(8) . . . . ?
Ir1 N3 C54 C41 -162.4(8) . . . . ?
Ir1 N3 C54 C53 22.5(16) . . . . ?
Ir1 N3 C34 N4 167.3(6) . . . . ?
Ir1 N3 C34 C33 -16.3(10) . . . . ?
Ir1 C1 C6 C7 7.6(11) . . . . ?
Ir1 C1 C6 C5 -177.2(8) . . . . ?
Ir1 C1 C2 C3 176.2(9) . . . . ?
Ir1 C28 C33 C32 -166.6(8) . . . . ?
Ir1 C28 C33 C34 14.5(11) . . . . ?
Ir1 C28 C29 C30 164.6(8) . . . . ?
S1 C58 C57 C56 -1(2) . . . . ?
S1 C55 C56 C57 1(2) . . . . ?
O4 C61 C60 C59 5.5(16) . . . . ?
O4 C61 C62 C63 179.3(7) . . . . ?
O4 C61 C62 C67 -7.9(13) . . . . ?
O4 C61 C62 S2A -5.7(13) . . . . ?
O3 C59 C58 S1 -6.4(15) . . . . ?
O3 C59 C58 C1AA -5(2) . . . . ?
O3 C59 C58 C6AA -173(3) . . . . ?
O3 C59 C58 C57 172.1(16) . . . . ?
N1 C7 C6 C1 8.2(12) . . . . ?
N1 C7 C6 C5 -166.6(10) . . . . ?
N1 C27 C26 C21 179.0(9) . . . . ?
N1 C27 C26 C25 1.7(15) . . . . ?
N1 C27 C14 N2 -2.4(11) . . . . ?
N1 C27 C14 C15 176.7(11) . . . . ?
N2 C7 C6 C1 -175.4(10) . . . . ?
N2 C7 C6 C5 9.8(18) . . . . ?
N2 C14 C15 C20 -175.9(11) . . . . ?
N2 C14 C15 C16 6(2) . . . . ?
N2 C8 C9 C10 -178.6(11) . . . . ?
N2 C8 C13 C12 178.5(10) . . . . ?
C7 N1 C27 C26 -171.0(9) . . . . ?
C7 N1 C27 C14 3.0(10) . . . . ?
C7 N2 C14 C27 0.8(11) . . . . ?
C7 N2 C14 C15 -178.2(12) . . . . ?
C7 N2 C8 C9 84.8(14) . . . . ?
C7 N2 C8 C13 -95.7(13) . . . . ?
C7 C6 C5 C4 175.3(11) . . . . ?
N3 C54 C41 N4 -2.1(10) . . . . ?
N3 C54 C41 C42 175.6(9) . . . . ?
N3 C54 C53 C48 178.3(9) . . . . ?
N3 C54 C53 C52 1.9(17) . . . . ?
N4 C41 C42 C47 -176.9(10) . . . . ?
N4 C41 C42 C43 5.8(17) . . . . ?
N4 C35 C40 C39 178(3) . . . . ?
N4 C35 C36 C37 -178(2) . . . . ?
N4 C2BA C0BA C3BA 175(2) . . . . ?
N4 C2BA C4BA C8AA -175(3) . . . . ?
C61 C60 C59 O3 7.8(17) . . . . ?
C61 C60 C59 C58 -171.0(10) . . . . ?
C61 C62 C63 C64 174.7(13) . . . . ?
C61 C62 C63 C41A 174.9(13) . . . . ?
C61 C62 C67 C66 -175.3(11) . . . . ?
C61 C62 S2A C0AA -175.7(11) . . . . ?
C27 N1 C7 N2 -2.5(11) . . . . ?
C27 N1 C7 C6 174.5(8) . . . . ?
C27 C26 C21 C20 0.3(15) . . . . ?
C27 C26 C21 C22 -179.6(9) . . . . ?
C27 C26 C25 C24 178.7(9) . . . . ?
C27 C14 C15 C20 5.2(18) . . . . ?
C27 C14 C15 C16 -173.1(13) . . . . ?
C60 C61 C62 C63 -0.3(13) . . . . ?
C60 C61 C62 C67 172.5(9) . . . . ?
C60 C61 C62 S2A 174.7(8) . . . . ?
C60 C59 C58 S1 172.4(9) . . . . ?
C60 C59 C58 C1AA 174(2) . . . . ?
C60 C59 C58 C6AA 6(3) . . . . ?
C60 C59 C58 C57 -9(2) . . . . ?
C59 C58 C1AA C5AA -168.1(17) . . . . ?
C59 C58 C6AA C9AA 166.9(18) . . . . ?
C59 C58 C57 C56 -179.4(14) . . . . ?
C62 C61 C60 C59 -174.9(10) . . . . ?
C62 C63 C64 C65 -1.6(6) . . . . ?
C62 C63 C41A C0AA 0.2(2) . . . . ?
C62 S2A C0AA C41A -0.07(13) . . . . ?
C63 C62 C67 C66 -1.3(8) . . . . ?
C63 C62 S2A C0AA 0.20(15) . . . . ?
C63 C64 C65 C66 0.6(3) . . . . ?
C66 C68 O2 C69 -176.9(16) . . . . ?
C67 C62 C63 C64 1.7(7) . . . . ?
C67 C66 C65 C64 0.0(3) . . . . ?
C67 C66 C68 O1 -161.3(13) . . . . ?
C67 C66 C68 O2 22.8(16) . . . . ?
C1 C6 C5 C4 1.0(17) . . . . ?
C1 C2 C3 F2 179.3(11) . . . . ?
C1 C2 C3 C4 0.5(19) . . . . ?
C28 C33 C32 C31 0.3(17) . . . . ?
C28 C33 C34 N3 1.5(13) . . . . ?
C28 C33 C34 N4 176.9(10) . . . . ?
C28 C29 C30 F1 179.8(9) . . . . ?
C28 C29 C30 C31 0.0(18) . . . . ?
C6 C1 C2 C3 -1.1(15) . . . . ?
C6 C5 C4 C3 -1.7(18) . . . . ?
C33 C28 C29 C30 -0.4(15) . . . . ?
C33 C32 C31 C30 -0.7(18) . . . . ?
C54 N3 C34 N4 -3.0(10) . . . . ?
C54 N3 C34 C33 173.5(8) . . . . ?
C54 C41 C42 C47 6.0(15) . . . . ?
C54 C41 C42 C43 -171.4(10) . . . . ?
C54 C53 C48 C47 3.5(14) . . . . ?
C54 C53 C48 C49 -177.0(9) . . . . ?
C54 C53 C52 C51 176.6(11) . . . . ?
C32 C33 C34 N3 -177.2(10) . . . . ?
C32 C33 C34 N4 -1.9(18) . . . . ?
C32 C31 C30 F1 -179.2(11) . . . . ?
C32 C31 C30 C29 1(2) . . . . ?
C29 C28 C33 C32 0.3(15) . . . . ?
C29 C28 C33 C34 -178.5(9) . . . . ?
C26 C27 C14 N2 172.2(8) . . . . ?
C26 C27 C14 C15 -8.7(16) . . . . ?
C26 C21 C20 C15 -3.4(19) . . . . ?
C26 C21 C20 C19 174.1(12) . . . . ?
C26 C21 C22 C23 2.1(16) . . . . ?
C26 C25 C24 C23 -0.6(14) . . . . ?
C2 C1 C6 C7 -174.8(9) . . . . ?
C2 C1 C6 C5 0.4(15) . . . . ?
C5 C4 C3 F2 -177.9(11) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C14 N2 C7 N1 1.1(11) . . . . ?
C14 N2 C7 C6 -175.5(10) . . . . ?
C14 N2 C8 C9 -91.9(14) . . . . ?
C14 N2 C8 C13 87.6(13) . . . . ?
C14 C27 C26 C21 5.5(13) . . . . ?
C14 C27 C26 C25 -171.7(9) . . . . ?
C14 C15 C16 C17 176.4(13) . . . . ?
C8 N2 C7 N1 -176.3(9) . . . . ?
C8 N2 C7 C6 7.2(17) . . . . ?
C8 N2 C14 C27 178.0(9) . . . . ?
C8 N2 C14 C15 -1.0(18) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C58 S1 C55 C56 -1.3(15) . . . . ?
C58 C1AA C5AA C4AA 0.0 . . . . ?
C58 C57 C56 C55 0(2) . . . . ?
C1AA C58 C6AA C9AA 0.0 . . . . ?
C1AA C5AA C4AA C9AA 0.0 . . . . ?
C5AA C4AA C9AA C6AA 0.0 . . . . ?
C5AA C4AA C9AA C2AA -180(5) . . . . ?
C4AA C9AA C6AA C58 0.0 . . . . ?
C4AA C9AA C2AA O7 -173(4) . . . . ?
C4AA C9AA C2AA O11 2(8) . . . . ?
C6AA C58 C1AA C5AA 0.0 . . . . ?
C6AA C9AA C2AA O7 7(7) . . . . ?
C6AA C9AA C2AA O11 -178(4) . . . . ?
C41 N4 C34 N3 1.7(11) . . . . ?
C41 N4 C34 C33 -173.9(10) . . . . ?
C41 N4 C35 C40 98.4(17) . . . . ?
C41 N4 C35 C36 -84(2) . . . . ?
C41 N4 C2BA C0BA 88.8(19) . . . . ?
C41 N4 C2BA C4BA -96(2) . . . . ?
C41 C54 C53 C48 3.7(14) . . . . ?
C41 C54 C53 C52 -172.7(10) . . . . ?
C41 C42 C43 C44 176.3(10) . . . . ?
C53 C54 C41 N4 173.4(9) . . . . ?
C53 C54 C41 C42 -8.8(15) . . . . ?
C53 C48 C49 C50 -0.1(17) . . . . ?
C53 C52 C51 C50 0.4(19) . . . . ?
C47 C42 C43 C44 -1.0(16) . . . . ?
C47 C48 C49 C50 179.4(12) . . . . ?
C47 C46 C45 C44 -0.9(16) . . . . ?
C21 C26 C25 C24 1.6(14) . . . . ?
C21 C20 C15 C14 0.8(19) . . . . ?
C21 C20 C15 C16 179.2(13) . . . . ?
C21 C20 C19 C18 -177.3(13) . . . . ?
C20 C21 C22 C23 -177.8(11) . . . . ?
C20 C15 C16 C17 -2(2) . . . . ?
C20 C19 C18 C17 -2(2) . . . . ?
C42 C47 C48 C53 -6.1(15) . . . . ?
C42 C47 C48 C49 174.4(11) . . . . ?
C42 C47 C46 C45 2.1(15) . . . . ?
C25 C26 C21 C20 177.5(10) . . . . ?
C25 C26 C21 C22 -2.3(14) . . . . ?
C48 C53 C52 C51 0.3(17) . . . . ?
C48 C47 C42 C41 1.4(15) . . . . ?
C48 C47 C42 C43 178.9(10) . . . . ?
C48 C47 C46 C45 -177.9(10) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C9 C8 C13 C12 -2.0(18) . . . . ?
C34 N3 C54 C41 3.1(10) . . . . ?
C34 N3 C54 C53 -172.0(10) . . . . ?
C34 N4 C41 C54 0.3(11) . . . . ?
C34 N4 C41 C42 -177.2(10) . . . . ?
C34 N4 C35 C40 -92(2) . . . . ?
C34 N4 C35 C36 86(2) . . . . ?
C34 N4 C2BA C0BA -97.1(18) . . . . ?
C34 N4 C2BA C4BA 78(3) . . . . ?
C34 C33 C32 C31 178.9(11) . . . . ?
C12 C11 C10 C9 -2(2) . . . . ?
C46 C47 C42 C41 -178.6(9) . . . . ?
C46 C47 C42 C43 -1.1(15) . . . . ?
C46 C47 C48 C53 173.9(10) . . . . ?
C46 C47 C48 C49 -5.6(16) . . . . ?
C45 C44 C43 C42 2.2(16) . . . . ?
C13 C8 C9 C10 1.9(19) . . . . ?
C13 C12 C11 C10 1(2) . . . . ?
C43 C44 C45 C46 -1.3(16) . . . . ?
C24 C23 C22 C21 -1.1(17) . . . . ?
C22 C21 C20 C15 176.4(12) . . . . ?
C22 C21 C20 C19 -6(2) . . . . ?
C22 C23 C24 C25 0.3(16) . . . . ?
C15 C20 C19 C18 0(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C35 N4 C41 C54 172(2) . . . . ?
C35 N4 C41 C42 -6(3) . . . . ?
C35 N4 C34 N3 -170(2) . . . . ?
C35 N4 C34 C33 14(3) . . . . ?
C35 C40 C39 C38 0.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C52 C53 C48 C47 -180.0(10) . . . . ?
C52 C53 C48 C49 -0.5(15) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C55 S1 C58 C59 180.0(11) . . . . ?
C55 S1 C58 C57 1.1(14) . . . . ?
C11 C12 C13 C8 0.4(18) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C19 C20 C15 C14 -176.8(12) . . . . ?
C19 C20 C15 C16 2(2) . . . . ?
C2BA N4 C41 C54 175(2) . . . . ?
C2BA N4 C41 C42 -2(3) . . . . ?
C2BA N4 C34 N3 -174(2) . . . . ?
C2BA N4 C34 C33 11(3) . . . . ?
C2BA C0BA C3BA C1BA 0.0 . . . . ?
C0BA C2BA C4BA C8AA 0.0 . . . . ?
C0BA C3BA C1BA C8AA 0.0 . . . . ?
C3BA C1BA C8AA C4BA 0.0 . . . . ?
C1BA C8AA C4BA C2BA 0.0 . . . . ?
C4BA C2BA C0BA C3BA 0.0 . . . . ?
C2AA C9AA C6AA C58 180(6) . . . . ?
C3AA O7 C2AA C9AA 177(5) . . . . ?
C3AA O7 C2AA O11 2(9) . . . . ?
C65 C66 C67 C62 0.4(7) . . . . ?
C65 C66 C68 O1 19.2(18) . . . . ?
C65 C66 C68 O2 -156.7(11) . . . . ?
O1 C68 O2 C69 8(3) . . . . ?
C68 C66 C67 C62 -179.1(14) . . . . ?
C68 C66 C65 C64 179.5(13) . . . . ?
S2A C62 C63 C41A -0.3(3) . . . . ?
S2A C0AA C41A C63 -0.07(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_st242_dc
_database_code_depnum_ccdc_archive 'CCDC 2052170'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H64 Cl6 Ir2 N8'
_chemical_formula_sum            'C108 H64 Cl6 Ir2 N8'
_chemical_formula_weight         2070.77
_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'

_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                   17.8595(11)
_cell_length_b                   18.4756(10)
_cell_length_c                   19.4513(11)
_cell_angle_alpha                69.415(2)
_cell_angle_beta                 64.151(2)
_cell_angle_gamma                79.109(2)
_cell_volume                     5402.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.655
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0901 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.7085.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58725
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         1.938
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17400
_reflns_number_total             21930
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.935
_refine_diff_density_min         -2.828
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         21930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.045
_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)+(0.0849P)²+1.6962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1405
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C014(H014), C015(H015), C018(H018), C01A(H01A), C01F(H01F),
 C01H(H01H), C01Q(H01Q), C01R(H01R), C01U(H01U), C01Z(H01Z), C024(H024),
 C025(H025), C028(H028), C029(H029), C02A(H02A), C02C(H02C), C02D(H02D),
 C02E(H02E), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02L(H02L),
 C02M(H02M), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C031(H031), C032(H032), C033(H033), C034(H034), C035(H035), C036(H036),
 C037(H037), C038(H038), C039(H039), C03B(H03B), C03C(H03C), C03D(H03D),
 C03E(H03E), C03F(H03F), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K),
 C03L(H03L), C03M(H03M), C03N(H03N), C03P(H03P), C03Q(H03Q), C03R(H03R),
 C03S(H03S), C03T(H03T), C03U(H03U), C03W(H03W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.14736(2) 0.69910(2) 0.45417(2) 0.01707(7) Uani 1 1 d . . . . .
Ir02 Ir 0.36732(2) 0.78599(2) 0.32407(2) 0.01767(7) Uani 1 1 d . . . . .
Cl03 Cl 0.21459(8) 0.82739(7) 0.37331(8) 0.0208(3) Uani 1 1 d . . . . .
Cl04 Cl 0.29993(8) 0.65827(7) 0.40804(8) 0.0209(3) Uani 1 1 d . . . . .
Cl05 Cl 0.05121(11) 0.44685(9) 0.74448(9) 0.0379(4) Uani 1 1 d . . . . .
Cl06 Cl -0.14997(10) 0.77324(10) 0.39685(11) 0.0406(4) Uani 1 1 d . . . . .
Cl07 Cl 0.67460(10) 0.70465(11) 0.08984(10) 0.0454(4) Uani 1 1 d . . . . .
Cl08 Cl 0.48216(16) 1.07507(11) 0.27915(14) 0.0665(6) Uani 1 1 d . . . . .
N00I N 0.3564(3) 0.8026(3) 0.2182(3) 0.0221(10) Uani 1 1 d . . . . .
N00J N 0.1489(3) 0.6551(2) 0.3677(3) 0.0189(9) Uani 1 1 d . . . . .
N00L N 0.3991(3) 0.7715(2) 0.4206(3) 0.0196(9) Uani 1 1 d . . . . .
N00N N 0.1603(3) 0.5495(3) 0.3336(3) 0.0242(10) Uani 1 1 d . . . . .
N00P N 0.1219(3) 0.7384(2) 0.5515(3) 0.0196(9) Uani 1 1 d . . . . .
N00Q N 0.0441(3) 0.8201(3) 0.6189(3) 0.0238(10) Uani 1 1 d . . . . .
N00R N 0.4788(3) 0.7027(3) 0.4842(3) 0.0245(10) Uani 1 1 d . . . . .
N00S N 0.3370(3) 0.8851(3) 0.1126(3) 0.0273(11) Uani 1 1 d . . . . .
C00T C 0.0333(3) 0.7437(3) 0.4726(3) 0.0210(11) Uani 1 1 d . . . . .
C00U C 0.1144(3) 0.4596(3) 0.5177(3) 0.0244(12) Uani 1 1 d . . . . .
H00U H 0.120287 0.425719 0.488415 0.029 Uiso 1 1 calc R U . . .
C00V C 0.4624(3) 0.7197(3) 0.4181(3) 0.0214(11) Uani 1 1 d . . . . .
C00W C 0.1479(3) 0.6786(3) 0.2919(3) 0.0188(11) Uani 1 1 d . . . . .
C00X C 0.0059(3) 0.7971(3) 0.5171(3) 0.0195(11) Uani 1 1 d . . . . .
C00Y C 0.1568(3) 0.6121(3) 0.2694(3) 0.0244(12) Uani 1 1 d . . . . .
C00Z C 0.5130(3) 0.7002(3) 0.3441(3) 0.0228(11) Uani 1 1 d . . . . .
C010 C 0.1272(3) 0.7531(3) 0.2458(3) 0.0228(12) Uani 1 1 d . . . . .
C011 C 0.1794(4) 0.4688(3) 0.3374(3) 0.0263(12) Uani 1 1 d . . . . .
C012 C 0.1159(3) 0.5915(3) 0.5209(3) 0.0213(11) Uani 1 1 d . . . . .
C013 C 0.1540(4) 0.6137(3) 0.1962(3) 0.0267(13) Uani 1 1 d . . . . .
C014 C 0.1119(3) 0.8200(3) 0.2684(3) 0.0289(13) Uani 1 1 d . . . . .
H014 H 0.120993 0.818470 0.313542 0.035 Uiso 1 1 calc R U . . .
C015 C -0.0189(3) 0.7354(3) 0.4384(3) 0.0226(11) Uani 1 1 d . . . . .
H015 H -0.004827 0.697784 0.411231 0.027 Uiso 1 1 calc R U . . .
C016 C 0.0575(3) 0.7893(3) 0.5600(3) 0.0186(11) Uani 1 1 d . . . . .
C017 C 0.1509(3) 0.5778(3) 0.3932(3) 0.0213(11) Uani 1 1 d . . . . .
C018 C -0.0669(3) 0.8445(3) 0.5225(3) 0.0247(12) Uani 1 1 d . . . . .
H018 H -0.083318 0.880953 0.551305 0.030 Uiso 1 1 calc R U . . .
C01A C 0.0907(4) 0.4312(3) 0.6005(4) 0.0290(13) Uani 1 1 d . . . . .
H01A H 0.082058 0.377703 0.628068 0.035 Uiso 1 1 calc R U . . .
C01B C 0.1296(3) 0.5387(3) 0.4778(3) 0.0223(11) Uani 1 1 d . . . . .
C01C C 0.1138(3) 0.7556(3) 0.1771(3) 0.0255(12) Uani 1 1 d . . . . .
C01D C 0.3766(3) 0.7928(3) 0.4886(3) 0.0194(11) Uani 1 1 d . . . . .
C01E C 0.3514(3) 0.7596(3) 0.1740(3) 0.0244(12) Uani 1 1 d . . . . .
C01F C 0.0913(3) 0.5613(3) 0.6038(3) 0.0212(11) Uani 1 1 d . . . . .
H01F H 0.082260 0.594819 0.634450 0.025 Uiso 1 1 calc R U . . .
C01G C 0.1483(3) 0.7318(3) 0.6113(3) 0.0195(11) Uani 1 1 d . . . . .
C01H C 0.4010(4) 0.6257(3) 0.2350(4) 0.0291(13) Uani 1 1 d . . . . .
H01H H 0.404908 0.641858 0.274579 0.035 Uiso 1 1 calc R U . . .
C01I C 0.3743(3) 0.9319(3) 0.2022(3) 0.0237(12) Uani 1 1 d . . . . .
C01J C 0.3505(3) 0.8757(3) 0.1793(3) 0.0240(12) Uani 1 1 d . . . . .
C01K C 0.3368(4) 0.8107(4) 0.1092(3) 0.0280(13) Uani 1 1 d . . . . .
C01L C 0.1271(4) 0.6860(4) 0.1529(3) 0.0294(13) Uani 1 1 d . . . . .
C01M C 0.3321(4) 0.9578(4) 0.0538(4) 0.0309(13) Uani 1 1 d . . . . .
C01N C 0.4825(3) 0.7426(3) 0.2831(3) 0.0224(11) Uani 1 1 d . . . . .
C01O C 0.2134(3) 0.6811(3) 0.7068(3) 0.0230(12) Uani 1 1 d . . . . .
C01P C 0.2063(3) 0.6775(3) 0.6380(3) 0.0217(11) Uani 1 1 d . . . . .
C01Q C 0.0840(4) 0.8878(4) 0.2269(4) 0.0335(14) Uani 1 1 d . . . . .
H01Q H 0.072142 0.932232 0.244370 0.040 Uiso 1 1 calc R U . . .
C01R C 0.2540(4) 0.4360(4) 0.3410(4) 0.0339(14) Uani 1 1 d . . . . .
H01R H 0.292593 0.465798 0.339890 0.041 Uiso 1 1 calc R U . . .
C01S C 0.1652(4) 0.7372(4) 0.7486(3) 0.0284(13) Uani 1 1 d . . . . .
C01T C 0.5437(3) 0.6493(3) 0.4986(3) 0.0247(12) Uani 1 1 d . . . . .
C01U C -0.1004(4) 0.8414(4) 0.7078(4) 0.0330(14) Uani 1 1 d . . . . .
H01U H -0.105364 0.786951 0.731320 0.040 Uiso 1 1 calc R U . . .
C01V C 0.4258(3) 0.7498(3) 0.5295(3) 0.0239(12) Uani 1 1 d . . . . .
C01W C -0.0900(3) 0.7820(3) 0.4447(4) 0.0260(12) Uani 1 1 d . . . . .
C01X C 0.1082(4) 0.7907(3) 0.7205(3) 0.0270(13) Uani 1 1 d . . . . .
C01Y C 0.3660(4) 0.8170(3) 0.6292(3) 0.0294(13) Uani 1 1 d . . . . .
C01Z C 0.3792(4) 1.0121(3) 0.1657(4) 0.0321(14) Uani 1 1 d . . . . .
H01Z H 0.360178 1.036250 0.123937 0.039 Uiso 1 1 calc R U . . .
C020 C 0.3980(3) 0.8958(3) 0.2675(3) 0.0232(12) Uani 1 1 d . . . . .
C021 C 0.6094(4) 0.7005(3) 0.1888(4) 0.0299(13) Uani 1 1 d . . . . .
C022 C 0.1012(3) 0.7826(3) 0.6527(3) 0.0228(12) Uani 1 1 d . . . . .
C023 C 0.3197(3) 0.8535(3) 0.5163(3) 0.0233(12) Uani 1 1 d . . . . .
C024 C 0.5342(3) 0.7428(3) 0.2048(3) 0.0250(12) Uani 1 1 d . . . . .
H024 H 0.517837 0.772046 0.162107 0.030 Uiso 1 1 calc R U . . .
C025 C 0.1221(4) 0.4259(3) 0.3414(4) 0.0319(14) Uani 1 1 d . . . . .
H025 H 0.069655 0.448656 0.341836 0.038 Uiso 1 1 calc R U . . .
C027 C 0.4214(3) 0.7572(3) 0.6019(3) 0.0228(12) Uani 1 1 d . . . . .
C028 C -0.1601(4) 0.9707(4) 0.6954(4) 0.0411(17) Uani 1 1 d . . . . .
H028 H -0.206690 1.004794 0.711584 0.049 Uiso 1 1 calc R U . . .
C029 C 0.5865(4) 0.6546(3) 0.3263(4) 0.0298(13) Uani 1 1 d . . . . .
H029 H 0.603761 0.624032 0.368015 0.036 Uiso 1 1 calc R U . . .
C02A C -0.1150(4) 0.8368(3) 0.4844(4) 0.0292(13) Uani 1 1 d . . . . .
H02A H -0.163734 0.868775 0.486005 0.035 Uiso 1 1 calc R U . . .
C02B C 0.0800(3) 0.4826(3) 0.6415(3) 0.0236(12) Uani 1 1 d . . . . .
C02C C 0.5287(3) 0.5710(3) 0.5330(3) 0.0254(12) Uani 1 1 d . . . . .
H02C H 0.474984 0.553584 0.549546 0.030 Uiso 1 1 calc R U . . .
C02D C 0.5918(4) 0.5187(3) 0.5430(4) 0.0312(14) Uani 1 1 d . . . . .
H02D H 0.582106 0.464904 0.565870 0.037 Uiso 1 1 calc R U . . .
C02E C 0.1416(5) 0.3490(4) 0.3448(4) 0.0424(17) Uani 1 1 d . . . . .
H02E H 0.103413 0.319037 0.345506 0.051 Uiso 1 1 calc R U . . .
C02F C -0.0250(4) 0.8726(3) 0.6469(3) 0.0242(12) Uani 1 1 d . . . . .
C02G C 0.2502(3) 0.6190(3) 0.6043(3) 0.0230(12) Uani 1 1 d . . . . .
H02G H 0.244890 0.616449 0.558706 0.028 Uiso 1 1 calc R U . . .
C02H C 0.4119(4) 1.0570(4) 0.1905(4) 0.0399(16) Uani 1 1 d . . . . .
H02H H 0.415419 1.111444 0.166144 0.048 Uiso 1 1 calc R U . . .
C02I C 0.6690(4) 0.5447(4) 0.5196(4) 0.0373(15) Uani 1 1 d . . . . .
H02I H 0.712692 0.508463 0.526249 0.045 Uiso 1 1 calc R U . . .
C02J C 0.4699(4) 0.7118(4) 0.6439(4) 0.0333(14) Uani 1 1 d . . . . .
H02J H 0.506333 0.671715 0.625416 0.040 Uiso 1 1 calc R U . . .
C02K C 0.3706(4) 0.6785(3) 0.1798(3) 0.0278(13) Uani 1 1 d . . . . .
C02L C 0.2732(4) 0.9033(3) 0.4750(3) 0.0258(12) Uani 1 1 d . . . . .
H02L H 0.277724 0.897154 0.426783 0.031 Uiso 1 1 calc R U . . .
C02M C 0.4656(4) 0.7243(4) 0.7106(4) 0.0340(14) Uani 1 1 d . . . . .
H02M H 0.497967 0.692005 0.738637 0.041 Uiso 1 1 calc R U . . .
C02N C 0.4388(4) 1.0192(4) 0.2517(4) 0.0348(14) Uani 1 1 d . . . . .
C02O C 0.4332(4) 0.9408(3) 0.2896(4) 0.0280(13) Uani 1 1 d . . . . .
H02O H 0.453154 0.917233 0.330752 0.034 Uiso 1 1 calc R U . . .
C02P C 0.6210(4) 0.6760(3) 0.4756(4) 0.0359(15) Uani 1 1 d . . . . .
H02P H 0.630733 0.729816 0.452682 0.043 Uiso 1 1 calc R U . . .
C02Q C -0.0168(4) 0.9510(3) 0.6102(4) 0.0297(13) Uani 1 1 d . . . . .
H02Q H 0.034796 0.970743 0.569040 0.036 Uiso 1 1 calc R U . . .
C02R C -0.0848(4) 1.0011(3) 0.6339(4) 0.0316(14) Uani 1 1 d . . . . .
H02R H -0.080253 1.055374 0.608688 0.038 Uiso 1 1 calc R U . . .
C02S C 0.4150(4) 0.7832(4) 0.7378(4) 0.0373(16) Uani 1 1 d . . . . .
H02S H 0.413712 0.792981 0.783069 0.045 Uiso 1 1 calc R U . . .
C02T C 0.3149(4) 0.8644(3) 0.5867(3) 0.0253(12) Uani 1 1 d . . . . .
C02U C 0.3007(4) 0.5650(3) 0.6351(4) 0.0298(13) Uani 1 1 d . . . . .
H02U H 0.329261 0.525353 0.611295 0.036 Uiso 1 1 calc R U . . .
C02V C -0.1676(4) 0.8918(4) 0.7331(4) 0.0451(18) Uani 1 1 d . . . . .
H02V H -0.218492 0.872233 0.775940 0.054 Uiso 1 1 calc R U . . .
C02W C 0.3646(4) 0.8291(4) 0.6967(4) 0.0375(15) Uani 1 1 d . . . . .
H02W H 0.328905 0.869204 0.715787 0.045 Uiso 1 1 calc R U . . .
C02X C 0.3257(4) 0.7877(4) 0.0510(3) 0.0350(15) Uani 1 1 d . . . . .
C02Y C 0.4023(4) 0.9795(4) -0.0176(4) 0.0404(16) Uani 1 1 d . . . . .
H02Y H 0.452215 0.948204 -0.025193 0.049 Uiso 1 1 calc R U . . .
C02Z C 0.2674(4) 0.6243(4) 0.7362(4) 0.0324(14) Uani 1 1 d . . . . .
H02Z H 0.273739 0.625665 0.781800 0.039 Uiso 1 1 calc R U . . .
C030 C 0.2607(4) 1.0035(4) 0.0682(4) 0.0430(17) Uani 1 1 d . . . . .
H030 H 0.213981 0.988591 0.117864 0.052 Uiso 1 1 calc R U . . .
C031 C 0.6343(4) 0.6536(4) 0.2488(4) 0.0330(14) Uani 1 1 d . . . . .
H031 H 0.683495 0.621339 0.236774 0.040 Uiso 1 1 calc R U . . .
C032 C 0.0882(4) 0.8266(4) 0.1345(4) 0.0373(15) Uani 1 1 d . . . . .
H032 H 0.081327 0.829807 0.087743 0.045 Uiso 1 1 calc R U . . .
C033 C 0.2716(4) 0.3581(4) 0.3461(4) 0.0430(17) Uani 1 1 d . . . . .
H033 H 0.322602 0.334238 0.348896 0.052 Uiso 1 1 calc R U . . .
C034 C 0.6841(4) 0.6227(4) 0.4868(5) 0.0396(16) Uani 1 1 d . . . . .
H034 H 0.737490 0.639854 0.471769 0.047 Uiso 1 1 calc R U . . .
C035 C 0.2164(5) 0.3161(4) 0.3473(4) 0.0472(19) Uani 1 1 d . . . . .
H035 H 0.229604 0.263188 0.349836 0.057 Uiso 1 1 calc R U . . .
C036 C 0.3102(4) 0.5685(4) 0.7017(4) 0.0313(14) Uani 1 1 d . . . . .
H036 H 0.346195 0.532087 0.722440 0.038 Uiso 1 1 calc R U . . .
C037 C 0.1743(4) 0.5515(4) 0.1655(4) 0.0340(14) Uani 1 1 d . . . . .
H037 H 0.197761 0.504940 0.190801 0.041 Uiso 1 1 calc R U . . .
C038 C 0.2213(4) 0.9605(3) 0.5029(4) 0.0326(14) Uani 1 1 d . . . . .
H038 H 0.190790 0.994213 0.473625 0.039 Uiso 1 1 calc R U . . .
C039 C 0.1127(4) 0.6879(4) 0.0869(4) 0.0379(15) Uani 1 1 d . . . . .
H039 H 0.091969 0.734583 0.058899 0.045 Uiso 1 1 calc R U . . .
C03A C 0.3648(4) 0.6542(4) 0.1198(4) 0.0366(15) Uani 1 1 d . . . . .
C03B C 0.3257(5) 0.6822(5) 0.0042(4) 0.051(2) Uani 1 1 d . . . . .
H03B H 0.333648 0.628798 0.008318 0.062 Uiso 1 1 calc R U . . .
C03C C 0.2591(4) 0.9231(4) 0.6140(4) 0.0349(15) Uani 1 1 d . . . . .
H03C H 0.253475 0.930287 0.662022 0.042 Uiso 1 1 calc R U . . .
C03D C 0.1739(4) 0.7428(4) 0.8151(4) 0.0380(16) Uani 1 1 d . . . . .
H03D H 0.212688 0.708612 0.833687 0.046 Uiso 1 1 calc R U . . .
C03E C 0.0627(4) 0.8454(4) 0.7618(4) 0.0345(14) Uani 1 1 d . . . . .
H03E H 0.024322 0.881012 0.743716 0.041 Uiso 1 1 calc R U . . .
C03F C 0.0728(4) 0.8918(4) 0.1578(4) 0.0382(15) Uani 1 1 d . . . . .
H03F H 0.054779 0.939030 0.127956 0.046 Uiso 1 1 calc R U . . .
C03G C 0.3382(4) 0.7076(4) 0.0588(3) 0.0348(15) Uani 1 1 d . . . . .
C03H C 0.1613(4) 0.5559(4) 0.0998(4) 0.0399(16) Uani 1 1 d . . . . .
H03H H 0.175016 0.512550 0.080292 0.048 Uiso 1 1 calc R U . . .
C03I C 0.4179(5) 0.5268(4) 0.1766(4) 0.0461(18) Uani 1 1 d . . . . .
H03I H 0.433511 0.474900 0.175892 0.055 Uiso 1 1 calc R U . . .
C03J C 0.3885(4) 0.5774(4) 0.1215(4) 0.0455(18) Uani 1 1 d . . . . .
H03J H 0.384165 0.559374 0.083354 0.055 Uiso 1 1 calc R U . . .
C03K C 0.4249(4) 0.5518(4) 0.2330(4) 0.0393(16) Uani 1 1 d . . . . .
H03K H 0.446324 0.517230 0.270255 0.047 Uiso 1 1 calc R U . . .
C03L C 0.1281(4) 0.6234(4) 0.0620(4) 0.0442(18) Uani 1 1 d . . . . .
H03L H 0.115758 0.625406 0.018469 0.053 Uiso 1 1 calc R U . . .
C03M C 0.2992(4) 0.8377(4) -0.0080(4) 0.0427(17) Uani 1 1 d . . . . .
H03M H 0.288005 0.891042 -0.011999 0.051 Uiso 1 1 calc R U . . .
C03N C 0.3992(5) 1.0458(5) -0.0763(4) 0.0477(18) Uani 1 1 d . . . . .
H03N H 0.445920 1.059947 -0.126165 0.057 Uiso 1 1 calc R U . . .
C03P C 0.2571(5) 1.0717(4) 0.0099(5) 0.0501(19) Uani 1 1 d . . . . .
H03P H 0.207903 1.104050 0.018883 0.060 Uiso 1 1 calc R U . . .
C03Q C 0.3023(5) 0.7334(5) -0.0548(4) 0.052(2) Uani 1 1 d . . . . .
H03Q H 0.295183 0.715241 -0.091523 0.062 Uiso 1 1 calc R U . . .
C03R C 0.2129(4) 0.9698(3) 0.5739(4) 0.0401(17) Uani 1 1 d . . . . .
H03R H 0.175271 1.008433 0.594156 0.048 Uiso 1 1 calc R U . . .
C03S C 0.1283(4) 0.7962(4) 0.8540(4) 0.0448(17) Uani 1 1 d . . . . .
H03S H 0.134657 0.797522 0.899551 0.054 Uiso 1 1 calc R U . . .
C03T C 0.3263(5) 1.0924(4) -0.0620(5) 0.054(2) Uani 1 1 d . . . . .
H03T H 0.323925 1.139193 -0.102287 0.065 Uiso 1 1 calc R U . . .
C03U C 0.0723(4) 0.8485(4) 0.8263(4) 0.0440(17) Uani 1 1 d . . . . .
H03U H 0.041172 0.885960 0.852419 0.053 Uiso 1 1 calc R U . . .
C03W C 0.2893(5) 0.8096(5) -0.0608(4) 0.053(2) Uani 1 1 d . . . . .
H03W H 0.273049 0.844279 -0.101789 0.064 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
Ir01 Cl03 2.5181(13) . ?
Ir01 Cl04 2.5230(12) . ?
Ir01 N00J 2.098(4) . ?
Ir01 N00P 2.100(4) . ?
Ir01 C00T 1.974(5) . ?
Ir01 C012 1.981(6) . ?
Ir02 Cl03 2.5280(12) . ?
Ir02 Cl04 2.5165(13) . ?
Ir02 N00I 2.062(5) . ?
Ir02 N00L 2.107(4) . ?
Ir02 C01N 1.976(5) . ?
Ir02 C020 1.987(6) . ?
Cl05 C02B 1.735(6) . ?
Cl06 C01W 1.754(6) . ?
Cl07 C021 1.744(6) . ?
Cl08 C02N 1.731(6) . ?
N00I C01E 1.397(7) . ?
N00I C01J 1.307(7) . ?
N00J C00W 1.391(7) . ?
N00J C017 1.336(7) . ?
N00L C00V 1.331(6) . ?
N00L C01D 1.382(7) . ?
N00N C00Y 1.388(7) . ?
N00N C011 1.449(7) . ?
N00N C017 1.368(7) . ?
N00P C016 1.332(6) . ?
N00P C01G 1.395(7) . ?
N00Q C016 1.366(7) . ?
N00Q C022 1.397(7) . ?
N00Q C02F 1.446(7) . ?
N00R C00V 1.361(7) . ?
N00R C01T 1.433(7) . ?
N00R C01V 1.389(7) . ?
N00S C01J 1.366(7) . ?
N00S C01K 1.401(8) . ?
N00S C01M 1.443(8) . ?
C00T C00X 1.417(7) . ?
C00T C015 1.414(7) . ?
C00U H00U 0.9500 . ?
C00U C01A 1.393(8) . ?
C00U C01B 1.407(7) . ?
C00V C00Z 1.458(8) . ?
C00W C00Y 1.402(8) . ?
C00W C010 1.437(8) . ?
C00X C016 1.450(7) . ?
C00X C018 1.408(7) . ?
C00Y C013 1.436(8) . ?
C00Z C01N 1.439(8) . ?
C00Z C029 1.393(8) . ?
C010 C014 1.397(8) . ?
C010 C01C 1.438(8) . ?
C011 C01R 1.375(8) . ?
C011 C025 1.369(8) . ?
C012 C01B 1.420(7) . ?
C012 C01F 1.395(8) . ?
C013 C01L 1.428(8) . ?
C013 C037 1.396(8) . ?
C014 H014 0.9500 . ?
C014 C01Q 1.368(8) . ?
C015 H015 0.9500 . ?
C015 C01W 1.377(8) . ?
C017 C01B 1.447(8) . ?
C018 H018 0.9500 . ?
C018 C02A 1.407(8) . ?
C01A H01A 0.9500 . ?
C01A C02B 1.380(8) . ?
C01C C01L 1.466(9) . ?
C01C C032 1.399(9) . ?
C01D C01V 1.391(8) . ?
C01D C023 1.449(7) . ?
C01E C01K 1.380(8) . ?
C01E C02K 1.448(8) . ?
C01F H01F 0.9500 . ?
C01F C02B 1.388(7) . ?
C01G C01P 1.436(7) . ?
C01G C022 1.370(8) . ?
C01H H01H 0.9500 . ?
C01H C02K 1.405(8) . ?
C01H C03K 1.360(8) . ?
C01I C01J 1.456(8) . ?
C01I C01Z 1.400(8) . ?
C01I C020 1.416(8) . ?
C01K C02X 1.437(8) . ?
C01L C039 1.403(8) . ?
C01M C02Y 1.392(8) . ?
C01M C030 1.367(9) . ?
C01N C024 1.395(7) . ?
C01O C01P 1.424(8) . ?
C01O C01S 1.456(8) . ?
C01O C02Z 1.427(8) . ?
C01P C02G 1.393(8) . ?
C01Q H01Q 0.9500 . ?
C01Q C03F 1.419(9) . ?
C01R H01R 0.9500 . ?
C01R C033 1.390(9) . ?
C01S C01X 1.428(8) . ?
C01S C03D 1.408(8) . ?
C01T C02C 1.386(8) . ?
C01T C02P 1.382(8) . ?
C01U H01U 0.9500 . ?
C01U C02F 1.404(8) . ?
C01U C02V 1.392(8) . ?
C01V C027 1.431(8) . ?
C01W C02A 1.378(8) . ?
C01X C022 1.437(8) . ?
C01X C03E 1.420(8) . ?
C01Y C027 1.421(8) . ?
C01Y C02T 1.459(8) . ?
C01Y C02W 1.396(8) . ?
C01Z H01Z 0.9500 . ?
C01Z C02H 1.404(9) . ?
C020 C02O 1.399(8) . ?
C021 C024 1.386(8) . ?
C021 C031 1.381(9) . ?
C023 C02L 1.398(8) . ?
C023 C02T 1.416(8) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02E 1.382(9) . ?
C027 C02J 1.408(8) . ?
C028 H028 0.9500 . ?
C028 C02R 1.402(9) . ?
C028 C02V 1.384(9) . ?
C029 H029 0.9500 . ?
C029 C031 1.376(8) . ?
C02A H02A 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02D 1.375(8) . ?
C02D H02D 0.9500 . ?
C02D C02I 1.375(9) . ?
C02E H02E 0.9500 . ?
C02E C035 1.373(10) . ?
C02F C02Q 1.376(8) . ?
C02G H02G 0.9500 . ?
C02G C02U 1.370(8) . ?
C02H H02H 0.9500 . ?
C02H C02N 1.387(9) . ?
C02I H02I 0.9500 . ?
C02I C034 1.380(9) . ?
C02J H02J 0.9500 . ?
C02J C02M 1.363(9) . ?
C02K C03A 1.437(8) . ?
C02L H02L 0.9500 . ?
C02L C038 1.367(8) . ?
C02M H02M 0.9500 . ?
C02M C02S 1.377(9) . ?
C02N C02O 1.376(8) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C034 1.390(8) . ?
C02Q H02Q 0.9500 . ?
C02Q C02R 1.388(8) . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C02W 1.426(9) . ?
C02T C03C 1.410(8) . ?
C02U H02U 0.9500 . ?
C02U C036 1.402(8) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02X C03G 1.417(9) . ?
C02X C03M 1.400(9) . ?
C02Y H02Y 0.9500 . ?
C02Y C03N 1.361(10) . ?
C02Z H02Z 0.9500 . ?
C02Z C036 1.357(9) . ?
C030 H030 0.9500 . ?
C030 C03P 1.380(10) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C032 C03F 1.370(9) . ?
C033 H033 0.9500 . ?
C033 C035 1.353(10) . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C037 C03H 1.369(9) . ?
C038 H038 0.9500 . ?
C038 C03R 1.390(9) . ?
C039 H039 0.9500 . ?
C039 C03L 1.378(10) . ?
C03A C03G 1.449(9) . ?
C03A C03J 1.395(9) . ?
C03B H03B 0.9500 . ?
C03B C03G 1.412(9) . ?
C03B C03Q 1.376(11) . ?
C03C H03C 0.9500 . ?
C03C C03R 1.361(9) . ?
C03D H03D 0.9500 . ?
C03D C03S 1.375(9) . ?
C03E H03E 0.9500 . ?
C03E C03U 1.359(9) . ?
C03F H03F 0.9500 . ?
C03H H03H 0.9500 . ?
C03H C03L 1.380(10) . ?
C03I H03I 0.9500 . ?
C03I C03J 1.378(10) . ?
C03I C03K 1.390(9) . ?
C03J H03J 0.9500 . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03M H03M 0.9500 . ?
C03M C03W 1.387(9) . ?
C03N H03N 0.9500 . ?
C03N C03T 1.395(10) . ?
C03P H03P 0.9500 . ?
C03P C03T 1.387(10) . ?
C03Q H03Q 0.9500 . ?
C03Q C03W 1.353(11) . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03S C03U 1.402(10) . ?
C03T H03T 0.9500 . ?
C03U H03U 0.9500 . ?
C03W H03W 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl03 Ir01 Cl04 78.42(4) . . ?
N00J Ir01 Cl03 103.94(12) . . ?
N00J Ir01 Cl04 84.94(12) . . ?
N00J Ir01 N00P 169.17(16) . . ?
N00P Ir01 Cl03 83.07(12) . . ?
N00P Ir01 Cl04 104.75(12) . . ?
C00T Ir01 Cl03 94.08(16) . . ?
C00T Ir01 Cl04 170.58(16) . . ?
C00T Ir01 N00J 91.4(2) . . ?
C00T Ir01 N00P 79.7(2) . . ?
C00T Ir01 C012 96.9(2) . . ?
C012 Ir01 Cl03 168.32(15) . . ?
C012 Ir01 Cl04 91.07(15) . . ?
C012 Ir01 N00J 79.92(19) . . ?
C012 Ir01 N00P 94.85(19) . . ?
Cl04 Ir02 Cl03 78.36(4) . . ?
N00I Ir02 Cl03 84.24(12) . . ?
N00I Ir02 Cl04 101.21(13) . . ?
N00I Ir02 N00L 170.74(17) . . ?
N00L Ir02 Cl03 104.29(12) . . ?
N00L Ir02 Cl04 84.27(12) . . ?
C01N Ir02 Cl03 172.55(16) . . ?
C01N Ir02 Cl04 96.18(16) . . ?
C01N Ir02 N00I 92.0(2) . . ?
C01N Ir02 N00L 80.0(2) . . ?
C01N Ir02 C020 95.2(2) . . ?
C020 Ir02 Cl03 90.42(16) . . ?
C020 Ir02 Cl04 168.59(15) . . ?
C020 Ir02 N00I 79.4(2) . . ?
C020 Ir02 N00L 96.7(2) . . ?
Ir01 Cl03 Ir02 101.50(4) . . ?
Ir02 Cl04 Ir01 101.69(4) . . ?
C01E N00I Ir02 140.0(4) . . ?
C01J N00I Ir02 112.7(4) . . ?
C01J N00I C01E 107.3(5) . . ?
C00W N00J Ir01 141.8(4) . . ?
C017 N00J Ir01 110.8(3) . . ?
C017 N00J C00W 107.4(4) . . ?
C00V N00L Ir02 109.4(3) . . ?
C00V N00L C01D 106.8(4) . . ?
C01D N00L Ir02 143.8(3) . . ?
C00Y N00N C011 128.4(5) . . ?
C017 N00N C00Y 107.6(4) . . ?
C017 N00N C011 123.6(4) . . ?
C016 N00P Ir01 110.2(3) . . ?
C016 N00P C01G 106.5(4) . . ?
C01G N00P Ir01 143.4(4) . . ?
C016 N00Q C022 106.8(4) . . ?
C016 N00Q C02F 124.5(5) . . ?
C022 N00Q C02F 128.1(5) . . ?
C00V N00R C01T 124.2(5) . . ?
C00V N00R C01V 107.4(4) . . ?
C01V N00R C01T 128.3(5) . . ?
C01J N00S C01K 106.5(5) . . ?
C01J N00S C01M 126.1(5) . . ?
C01K N00S C01M 127.1(5) . . ?
C00X C00T Ir01 115.3(4) . . ?
C015 C00T Ir01 126.9(4) . . ?
C015 C00T C00X 117.3(5) . . ?
C01A C00U H00U 120.2 . . ?
C01A C00U C01B 119.7(5) . . ?
C01B C00U H00U 120.2 . . ?
N00L C00V N00R 111.0(5) . . ?
N00L C00V C00Z 119.7(5) . . ?
N00R C00V C00Z 128.2(5) . . ?
N00J C00W C00Y 107.9(5) . . ?
N00J C00W C010 130.0(5) . . ?
C00Y C00W C010 121.2(5) . . ?
C00T C00X C016 110.8(4) . . ?
C018 C00X C00T 122.0(5) . . ?
C018 C00X C016 127.0(5) . . ?
N00N C00Y C00W 106.4(5) . . ?
N00N C00Y C013 129.9(5) . . ?
C00W C00Y C013 123.5(5) . . ?
C01N C00Z C00V 110.4(4) . . ?
C029 C00Z C00V 128.5(5) . . ?
C029 C00Z C01N 120.8(5) . . ?
C00W C010 C01C 116.9(5) . . ?
C014 C010 C00W 123.5(5) . . ?
C014 C010 C01C 119.3(5) . . ?
C01R C011 N00N 118.5(5) . . ?
C025 C011 N00N 120.0(5) . . ?
C025 C011 C01R 121.4(6) . . ?
C01B C012 Ir01 115.5(4) . . ?
C01F C012 Ir01 126.5(4) . . ?
C01F C012 C01B 117.6(5) . . ?
C01L C013 C00Y 115.6(5) . . ?
C037 C013 C00Y 125.6(6) . . ?
C037 C013 C01L 118.8(5) . . ?
C010 C014 H014 119.4 . . ?
C01Q C014 C010 121.2(6) . . ?
C01Q C014 H014 119.4 . . ?
C00T C015 H015 120.1 . . ?
C01W C015 C00T 119.8(5) . . ?
C01W C015 H015 120.1 . . ?
N00P C016 N00Q 111.0(5) . . ?
N00P C016 C00X 119.4(4) . . ?
N00Q C016 C00X 128.9(5) . . ?
N00J C017 N00N 110.4(5) . . ?
N00J C017 C01B 118.5(5) . . ?
N00N C017 C01B 130.1(5) . . ?
C00X C018 H018 120.6 . . ?
C02A C018 C00X 118.8(5) . . ?
C02A C018 H018 120.6 . . ?
C00U C01A H01A 120.7 . . ?
C02B C01A C00U 118.6(5) . . ?
C02B C01A H01A 120.7 . . ?
C00U C01B C012 121.2(5) . . ?
C00U C01B C017 126.6(5) . . ?
C012 C01B C017 111.9(5) . . ?
C010 C01C C01L 120.7(5) . . ?
C032 C01C C010 117.8(5) . . ?
C032 C01C C01L 121.5(5) . . ?
N00L C01D C01V 108.8(4) . . ?
N00L C01D C023 131.1(5) . . ?
C01V C01D C023 119.8(5) . . ?
N00I C01E C02K 130.8(5) . . ?
C01K C01E N00I 108.0(5) . . ?
C01K C01E C02K 120.4(5) . . ?
C012 C01F H01F 119.9 . . ?
C02B C01F C012 120.2(5) . . ?
C02B C01F H01F 119.9 . . ?
N00P C01G C01P 130.4(5) . . ?
C022 C01G N00P 108.9(5) . . ?
C022 C01G C01P 120.3(5) . . ?
C02K C01H H01H 119.3 . . ?
C03K C01H H01H 119.3 . . ?
C03K C01H C02K 121.3(6) . . ?
C01Z C01I C01J 127.9(6) . . ?
C01Z C01I C020 120.4(5) . . ?
C020 C01I C01J 111.6(5) . . ?
N00I C01J N00S 111.5(5) . . ?
N00I C01J C01I 117.6(5) . . ?
N00S C01J C01I 129.6(5) . . ?
N00S C01K C02X 129.4(6) . . ?
C01E C01K N00S 106.4(5) . . ?
C01E C01K C02X 124.2(6) . . ?
C013 C01L C01C 121.3(5) . . ?
C039 C01L C013 117.8(6) . . ?
C039 C01L C01C 120.9(6) . . ?
C02Y C01M N00S 117.9(6) . . ?
C030 C01M N00S 120.7(5) . . ?
C030 C01M C02Y 121.4(6) . . ?
C00Z C01N Ir02 114.5(4) . . ?
C024 C01N Ir02 128.5(4) . . ?
C024 C01N C00Z 116.8(5) . . ?
C01P C01O C01S 122.5(5) . . ?
C01P C01O C02Z 116.9(5) . . ?
C02Z C01O C01S 120.6(5) . . ?
C01O C01P C01G 116.7(5) . . ?
C02G C01P C01G 123.8(5) . . ?
C02G C01P C01O 119.3(5) . . ?
C014 C01Q H01Q 120.0 . . ?
C014 C01Q C03F 120.1(6) . . ?
C03F C01Q H01Q 120.0 . . ?
C011 C01R H01R 120.8 . . ?
C011 C01R C033 118.4(6) . . ?
C033 C01R H01R 120.8 . . ?
C01X C01S C01O 119.5(5) . . ?
C03D C01S C01O 122.8(6) . . ?
C03D C01S C01X 117.7(6) . . ?
C02C C01T N00R 119.1(5) . . ?
C02P C01T N00R 119.8(5) . . ?
C02P C01T C02C 121.0(5) . . ?
C02F C01U H01U 120.7 . . ?
C02V C01U H01U 120.7 . . ?
C02V C01U C02F 118.6(6) . . ?
N00R C01V C01D 105.9(5) . . ?
N00R C01V C027 129.3(5) . . ?
C01D C01V C027 124.7(5) . . ?
C015 C01W Cl06 118.3(4) . . ?
C015 C01W C02A 123.3(5) . . ?
C02A C01W Cl06 118.4(4) . . ?
C01S C01X C022 115.7(5) . . ?
C03E C01X C01S 118.4(5) . . ?
C03E C01X C022 125.9(5) . . ?
C027 C01Y C02T 120.9(5) . . ?
C02W C01Y C027 117.0(6) . . ?
C02W C01Y C02T 122.1(6) . . ?
C01I C01Z H01Z 119.8 . . ?
C01I C01Z C02H 120.4(6) . . ?
C02H C01Z H01Z 119.8 . . ?
C01I C020 Ir02 114.4(4) . . ?
C02O C020 Ir02 127.0(4) . . ?
C02O C020 C01I 118.4(5) . . ?
C024 C021 Cl07 119.4(5) . . ?
C031 C021 Cl07 118.3(4) . . ?
C031 C021 C024 122.3(5) . . ?
N00Q C022 C01X 128.0(5) . . ?
C01G C022 N00Q 106.7(5) . . ?
C01G C022 C01X 125.2(5) . . ?
C02L C023 C01D 123.2(5) . . ?
C02L C023 C02T 119.4(5) . . ?
C02T C023 C01D 117.4(5) . . ?
C01N C024 H024 119.8 . . ?
C021 C024 C01N 120.4(5) . . ?
C021 C024 H024 119.8 . . ?
C011 C025 H025 120.4 . . ?
C011 C025 C02E 119.1(6) . . ?
C02E C025 H025 120.4 . . ?
C01Y C027 C01V 115.7(5) . . ?
C02J C027 C01V 124.1(5) . . ?
C02J C027 C01Y 120.1(5) . . ?
C02R C028 H028 119.4 . . ?
C02V C028 H028 119.4 . . ?
C02V C028 C02R 121.2(6) . . ?
C00Z C029 H029 119.7 . . ?
C031 C029 C00Z 120.5(6) . . ?
C031 C029 H029 119.7 . . ?
C018 C02A H02A 120.6 . . ?
C01W C02A C018 118.8(5) . . ?
C01W C02A H02A 120.6 . . ?
C01A C02B Cl05 118.4(4) . . ?
C01A C02B C01F 122.6(5) . . ?
C01F C02B Cl05 119.0(4) . . ?
C01T C02C H02C 120.1 . . ?
C02D C02C C01T 119.8(5) . . ?
C02D C02C H02C 120.1 . . ?
C02C C02D H02D 120.2 . . ?
C02C C02D C02I 119.6(6) . . ?
C02I C02D H02D 120.2 . . ?
C025 C02E H02E 120.1 . . ?
C035 C02E C025 119.8(7) . . ?
C035 C02E H02E 120.1 . . ?
C01U C02F N00Q 118.6(5) . . ?
C02Q C02F N00Q 119.4(5) . . ?
C02Q C02F C01U 121.9(5) . . ?
C01P C02G H02G 119.0 . . ?
C02U C02G C01P 122.0(5) . . ?
C02U C02G H02G 119.0 . . ?
C01Z C02H H02H 121.1 . . ?
C02N C02H C01Z 117.8(6) . . ?
C02N C02H H02H 121.1 . . ?
C02D C02I H02I 119.5 . . ?
C02D C02I C034 121.0(6) . . ?
C034 C02I H02I 119.5 . . ?
C027 C02J H02J 119.4 . . ?
C02M C02J C027 121.2(6) . . ?
C02M C02J H02J 119.4 . . ?
C01H C02K C01E 124.0(5) . . ?
C01H C02K C03A 119.4(5) . . ?
C03A C02K C01E 116.3(6) . . ?
C023 C02L H02L 119.5 . . ?
C038 C02L C023 120.9(5) . . ?
C038 C02L H02L 119.5 . . ?
C02J C02M H02M 119.6 . . ?
C02J C02M C02S 120.8(6) . . ?
C02S C02M H02M 119.6 . . ?
C02H C02N Cl08 117.1(5) . . ?
C02O C02N Cl08 120.0(5) . . ?
C02O C02N C02H 122.9(6) . . ?
C020 C02O H02O 120.0 . . ?
C02N C02O C020 119.9(6) . . ?
C02N C02O H02O 120.0 . . ?
C01T C02P H02P 120.6 . . ?
C01T C02P C034 118.7(6) . . ?
C034 C02P H02P 120.6 . . ?
C02F C02Q H02Q 120.3 . . ?
C02F C02Q C02R 119.4(6) . . ?
C02R C02Q H02Q 120.3 . . ?
C028 C02R H02R 120.4 . . ?
C02Q C02R C028 119.2(6) . . ?
C02Q C02R H02R 120.4 . . ?
C02M C02S H02S 120.6 . . ?
C02M C02S C02W 118.7(6) . . ?
C02W C02S H02S 120.6 . . ?
C023 C02T C01Y 121.4(5) . . ?
C03C C02T C01Y 121.2(5) . . ?
C03C C02T C023 117.4(5) . . ?
C02G C02U H02U 120.1 . . ?
C02G C02U C036 119.8(6) . . ?
C036 C02U H02U 120.1 . . ?
C01U C02V H02V 120.2 . . ?
C028 C02V C01U 119.7(6) . . ?
C028 C02V H02V 120.2 . . ?
C01Y C02W C02S 122.1(6) . . ?
C01Y C02W H02W 119.0 . . ?
C02S C02W H02W 119.0 . . ?
C03G C02X C01K 116.0(6) . . ?
C03M C02X C01K 124.6(6) . . ?
C03M C02X C03G 119.3(6) . . ?
C01M C02Y H02Y 120.0 . . ?
C03N C02Y C01M 119.9(6) . . ?
C03N C02Y H02Y 120.0 . . ?
C01O C02Z H02Z 118.7 . . ?
C036 C02Z C01O 122.6(6) . . ?
C036 C02Z H02Z 118.7 . . ?
C01M C030 H030 120.3 . . ?
C01M C030 C03P 119.3(6) . . ?
C03P C030 H030 120.3 . . ?
C021 C031 H031 120.7 . . ?
C029 C031 C021 118.7(5) . . ?
C029 C031 H031 120.7 . . ?
C01C C032 H032 118.9 . . ?
C03F C032 C01C 122.3(6) . . ?
C03F C032 H032 118.9 . . ?
C01R C033 H033 119.8 . . ?
C035 C033 C01R 120.4(7) . . ?
C035 C033 H033 119.8 . . ?
C02I C034 C02P 119.9(6) . . ?
C02I C034 H034 120.0 . . ?
C02P C034 H034 120.0 . . ?
C02E C035 H035 119.6 . . ?
C033 C035 C02E 120.8(6) . . ?
C033 C035 H035 119.6 . . ?
C02U C036 H036 120.3 . . ?
C02Z C036 C02U 119.5(5) . . ?
C02Z C036 H036 120.3 . . ?
C013 C037 H037 119.2 . . ?
C03H C037 C013 121.5(6) . . ?
C03H C037 H037 119.2 . . ?
C02L C038 H038 119.8 . . ?
C02L C038 C03R 120.5(6) . . ?
C03R C038 H038 119.8 . . ?
C01L C039 H039 119.4 . . ?
C03L C039 C01L 121.2(7) . . ?
C03L C039 H039 119.4 . . ?
C02K C03A C03G 121.6(6) . . ?
C03J C03A C02K 116.9(6) . . ?
C03J C03A C03G 121.5(6) . . ?
C03G C03B H03B 119.4 . . ?
C03Q C03B H03B 119.4 . . ?
C03Q C03B C03G 121.2(7) . . ?
C02T C03C H03C 118.8 . . ?
C03R C03C C02T 122.3(6) . . ?
C03R C03C H03C 118.8 . . ?
C01S C03D H03D 118.8 . . ?
C03S C03D C01S 122.3(6) . . ?
C03S C03D H03D 118.8 . . ?
C01X C03E H03E 118.9 . . ?
C03U C03E C01X 122.1(6) . . ?
C03U C03E H03E 118.9 . . ?
C01Q C03F H03F 120.4 . . ?
C032 C03F C01Q 119.2(6) . . ?
C032 C03F H03F 120.4 . . ?
C02X C03G C03A 120.7(6) . . ?
C03B C03G C02X 117.9(6) . . ?
C03B C03G C03A 121.4(7) . . ?
C037 C03H H03H 120.1 . . ?
C037 C03H C03L 119.8(6) . . ?
C03L C03H H03H 120.1 . . ?
C03J C03I H03I 120.0 . . ?
C03J C03I C03K 120.0(6) . . ?
C03K C03I H03I 120.0 . . ?
C03A C03J H03J 118.8 . . ?
C03I C03J C03A 122.4(6) . . ?
C03I C03J H03J 118.8 . . ?
C01H C03K C03I 120.0(7) . . ?
C01H C03K H03K 120.0 . . ?
C03I C03K H03K 120.0 . . ?
C039 C03L C03H 120.4(6) . . ?
C039 C03L H03L 119.8 . . ?
C03H C03L H03L 119.8 . . ?
C02X C03M H03M 119.9 . . ?
C03W C03M C02X 120.1(7) . . ?
C03W C03M H03M 119.9 . . ?
C02Y C03N H03N 120.6 . . ?
C02Y C03N C03T 118.7(7) . . ?
C03T C03N H03N 120.6 . . ?
C030 C03P H03P 120.4 . . ?
C030 C03P C03T 119.2(7) . . ?
C03T C03P H03P 120.4 . . ?
C03B C03Q H03Q 119.8 . . ?
C03W C03Q C03B 120.3(7) . . ?
C03W C03Q H03Q 119.8 . . ?
C038 C03R H03R 120.3 . . ?
C03C C03R C038 119.4(6) . . ?
C03C C03R H03R 120.3 . . ?
C03D C03S H03S 120.1 . . ?
C03D C03S C03U 119.7(6) . . ?
C03U C03S H03S 120.1 . . ?
C03N C03T H03T 119.4 . . ?
C03P C03T C03N 121.3(7) . . ?
C03P C03T H03T 119.4 . . ?
C03E C03U C03S 119.7(6) . . ?
C03E C03U H03U 120.1 . . ?
C03S C03U H03U 120.1 . . ?
C03M C03W H03W 119.5 . . ?
C03Q C03W C03M 121.1(7) . . ?
C03Q C03W H03W 119.5 . . ?

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
Ir01 N00J C00W C00Y 175.5(4) . . . . ?
Ir01 N00J C00W C010 -15.2(9) . . . . ?
Ir01 N00J C017 N00N -173.9(3) . . . . ?
Ir01 N00J C017 C01B 16.2(6) . . . . ?
Ir01 N00P C016 N00Q -175.2(3) . . . . ?
Ir01 N00P C016 C00X 13.1(6) . . . . ?
Ir01 N00P C01G C01P -11.7(10) . . . . ?
Ir01 N00P C01G C022 175.8(4) . . . . ?
Ir01 C00T C00X C016 -17.7(6) . . . . ?
Ir01 C00T C00X C018 167.9(4) . . . . ?
Ir01 C00T C015 C01W -167.3(4) . . . . ?
Ir01 C012 C01B C00U 176.3(4) . . . . ?
Ir01 C012 C01B C017 -9.9(6) . . . . ?
Ir01 C012 C01F C02B -172.7(4) . . . . ?
Ir02 N00I C01E C01K 174.4(4) . . . . ?
Ir02 N00I C01E C02K -15.9(9) . . . . ?
Ir02 N00I C01J N00S -175.4(3) . . . . ?
Ir02 N00I C01J C01I 16.1(6) . . . . ?
Ir02 N00L C00V N00R -173.5(4) . . . . ?
Ir02 N00L C00V C00Z 17.7(6) . . . . ?
Ir02 N00L C01D C01V 173.0(5) . . . . ?
Ir02 N00L C01D C023 -13.4(10) . . . . ?
Ir02 C01N C024 C021 -171.4(4) . . . . ?
Ir02 C020 C02O C02N -169.8(5) . . . . ?
Cl06 C01W C02A C018 -179.6(4) . . . . ?
Cl07 C021 C024 C01N -177.7(4) . . . . ?
Cl07 C021 C031 C029 175.0(5) . . . . ?
Cl08 C02N C02O C020 179.8(5) . . . . ?
N00I C01E C01K N00S 2.8(6) . . . . ?
N00I C01E C01K C02X -178.4(5) . . . . ?
N00I C01E C02K C01H -0.8(9) . . . . ?
N00I C01E C02K C03A -175.0(5) . . . . ?
N00J C00W C00Y N00N 1.9(6) . . . . ?
N00J C00W C00Y C013 176.4(5) . . . . ?
N00J C00W C010 C014 7.4(9) . . . . ?
N00J C00W C010 C01C -166.4(5) . . . . ?
N00J C017 C01B C00U 168.4(5) . . . . ?
N00J C017 C01B C012 -5.0(7) . . . . ?
N00L C00V C00Z C01N -1.1(7) . . . . ?
N00L C00V C00Z C029 172.2(6) . . . . ?
N00L C01D C01V N00R 0.5(6) . . . . ?
N00L C01D C01V C027 178.7(5) . . . . ?
N00L C01D C023 C02L 1.7(9) . . . . ?
N00L C01D C023 C02T -175.2(5) . . . . ?
N00N C00Y C013 C01L 162.8(6) . . . . ?
N00N C00Y C013 C037 -16.7(10) . . . . ?
N00N C011 C01R C033 178.8(5) . . . . ?
N00N C011 C025 C02E 179.9(5) . . . . ?
N00N C017 C01B C00U 0.8(9) . . . . ?
N00N C017 C01B C012 -172.6(5) . . . . ?
N00P C01G C01P C01O -173.5(5) . . . . ?
N00P C01G C01P C02G 1.4(9) . . . . ?
N00P C01G C022 N00Q 0.9(6) . . . . ?
N00P C01G C022 C01X 177.8(5) . . . . ?
N00Q C02F C02Q C02R 176.2(5) . . . . ?
N00R C00V C00Z C01N -167.7(5) . . . . ?
N00R C00V C00Z C029 5.6(10) . . . . ?
N00R C01T C02C C02D 176.3(5) . . . . ?
N00R C01T C02P C034 -177.0(6) . . . . ?
N00R C01V C027 C01Y 173.3(6) . . . . ?
N00R C01V C027 C02J -4.1(10) . . . . ?
N00S C01K C02X C03G 172.9(6) . . . . ?
N00S C01K C02X C03M -11.0(10) . . . . ?
N00S C01M C02Y C03N 176.9(6) . . . . ?
N00S C01M C030 C03P -178.3(6) . . . . ?
C00T C00X C016 N00P 2.0(7) . . . . ?
C00T C00X C016 N00Q -168.1(5) . . . . ?
C00T C00X C018 C02A 1.9(8) . . . . ?
C00T C015 C01W Cl06 176.7(4) . . . . ?
C00T C015 C01W C02A -1.2(9) . . . . ?
C00U C01A C02B Cl05 -179.6(4) . . . . ?
C00U C01A C02B C01F 0.6(9) . . . . ?
C00V N00L C01D C01V -2.6(6) . . . . ?
C00V N00L C01D C023 171.1(6) . . . . ?
C00V N00R C01T C02C -84.2(7) . . . . ?
C00V N00R C01T C02P 93.6(7) . . . . ?
C00V N00R C01V C01D 1.7(6) . . . . ?
C00V N00R C01V C027 -176.3(6) . . . . ?
C00V C00Z C01N Ir02 -18.0(6) . . . . ?
C00V C00Z C01N C024 166.8(5) . . . . ?
C00V C00Z C029 C031 -168.1(6) . . . . ?
C00W N00J C017 N00N 6.5(6) . . . . ?
C00W N00J C017 C01B -163.4(4) . . . . ?
C00W C00Y C013 C01L -10.4(8) . . . . ?
C00W C00Y C013 C037 170.1(6) . . . . ?
C00W C010 C014 C01Q -173.2(5) . . . . ?
C00W C010 C01C C01L -4.3(8) . . . . ?
C00W C010 C01C C032 175.9(5) . . . . ?
C00X C00T C015 C01W 4.3(8) . . . . ?
C00X C018 C02A C01W 1.4(8) . . . . ?
C00Y N00N C011 C01R 109.4(7) . . . . ?
C00Y N00N C011 C025 -73.7(8) . . . . ?
C00Y N00N C017 N00J -5.3(6) . . . . ?
C00Y N00N C017 C01B 163.0(5) . . . . ?
C00Y C00W C010 C014 175.4(5) . . . . ?
C00Y C00W C010 C01C 1.6(8) . . . . ?
C00Y C013 C01L C01C 7.4(8) . . . . ?
C00Y C013 C01L C039 -171.8(6) . . . . ?
C00Y C013 C037 C03H 172.9(6) . . . . ?
C00Z C01N C024 C021 3.1(8) . . . . ?
C00Z C029 C031 C021 2.1(9) . . . . ?
C010 C00W C00Y N00N -168.5(5) . . . . ?
C010 C00W C00Y C013 6.0(8) . . . . ?
C010 C014 C01Q C03F -2.2(9) . . . . ?
C010 C01C C01L C013 -0.3(9) . . . . ?
C010 C01C C01L C039 178.8(6) . . . . ?
C010 C01C C032 C03F -2.5(9) . . . . ?
C011 N00N C00Y C00W -171.6(5) . . . . ?
C011 N00N C00Y C013 14.3(10) . . . . ?
C011 N00N C017 N00J 168.6(5) . . . . ?
C011 N00N C017 C01B -23.0(9) . . . . ?
C011 C01R C033 C035 0.3(10) . . . . ?
C011 C025 C02E C035 2.5(10) . . . . ?
C012 C01F C02B Cl05 178.9(4) . . . . ?
C012 C01F C02B C01A -1.3(8) . . . . ?
C013 C01L C039 C03L -3.3(10) . . . . ?
C013 C037 C03H C03L 0.7(10) . . . . ?
C014 C010 C01C C01L -178.3(5) . . . . ?
C014 C010 C01C C032 1.9(8) . . . . ?
C014 C01Q C03F C032 1.6(10) . . . . ?
C015 C00T C00X C016 169.8(5) . . . . ?
C015 C00T C00X C018 -4.7(8) . . . . ?
C015 C01W C02A C018 -1.8(9) . . . . ?
C016 N00P C01G C01P 169.4(5) . . . . ?
C016 N00P C01G C022 -3.1(6) . . . . ?
C016 N00Q C022 C01G 1.5(6) . . . . ?
C016 N00Q C022 C01X -175.3(5) . . . . ?
C016 N00Q C02F C01U 86.7(7) . . . . ?
C016 N00Q C02F C02Q -89.5(7) . . . . ?
C016 C00X C018 C02A -171.7(5) . . . . ?
C017 N00J C00W C00Y -5.1(6) . . . . ?
C017 N00J C00W C010 164.2(5) . . . . ?
C017 N00N C00Y C00W 2.0(6) . . . . ?
C017 N00N C00Y C013 -172.1(6) . . . . ?
C017 N00N C011 C01R -63.2(8) . . . . ?
C017 N00N C011 C025 113.6(6) . . . . ?
C018 C00X C016 N00P 176.1(5) . . . . ?
C018 C00X C016 N00Q 6.1(9) . . . . ?
C01A C00U C01B C012 -4.2(8) . . . . ?
C01A C00U C01B C017 -177.0(5) . . . . ?
C01B C00U C01A C02B 2.1(8) . . . . ?
C01B C012 C01F C02B -0.8(8) . . . . ?
C01C C010 C014 C01Q 0.4(9) . . . . ?
C01C C01L C039 C03L 177.5(6) . . . . ?
C01C C032 C03F C01Q 0.8(10) . . . . ?
C01D N00L C00V N00R 3.7(6) . . . . ?
C01D N00L C00V C00Z -165.1(5) . . . . ?
C01D C01V C027 C01Y -4.4(8) . . . . ?
C01D C01V C027 C02J 178.2(6) . . . . ?
C01D C023 C02L C038 -178.9(6) . . . . ?
C01D C023 C02T C01Y 0.8(8) . . . . ?
C01D C023 C02T C03C -179.5(5) . . . . ?
C01E N00I C01J N00S 3.3(6) . . . . ?
C01E N00I C01J C01I -165.2(5) . . . . ?
C01E C01K C02X C03G -5.7(9) . . . . ?
C01E C01K C02X C03M 170.4(6) . . . . ?
C01E C02K C03A C03G -2.1(8) . . . . ?
C01E C02K C03A C03J 175.8(5) . . . . ?
C01F C012 C01B C00U 3.5(8) . . . . ?
C01F C012 C01B C017 177.2(5) . . . . ?
C01G N00P C016 N00Q 4.1(6) . . . . ?
C01G N00P C016 C00X -167.6(5) . . . . ?
C01G C01P C02G C02U -175.4(5) . . . . ?
C01H C02K C03A C03G -176.5(6) . . . . ?
C01H C02K C03A C03J 1.4(9) . . . . ?
C01I C01Z C02H C02N 0.0(10) . . . . ?
C01I C020 C02O C02N 4.4(8) . . . . ?
C01J N00I C01E C01K -3.8(6) . . . . ?
C01J N00I C01E C02K 166.0(6) . . . . ?
C01J N00S C01K C01E -0.8(6) . . . . ?
C01J N00S C01K C02X -179.6(6) . . . . ?
C01J N00S C01M C02Y 99.9(7) . . . . ?
C01J N00S C01M C030 -79.8(8) . . . . ?
C01J C01I C01Z C02H -173.2(6) . . . . ?
C01J C01I C020 Ir02 -13.6(6) . . . . ?
C01J C01I C020 C02O 171.5(5) . . . . ?
C01K N00S C01J N00I -1.6(6) . . . . ?
C01K N00S C01J C01I 165.2(5) . . . . ?
C01K N00S C01M C02Y -73.7(8) . . . . ?
C01K N00S C01M C030 106.5(7) . . . . ?
C01K C01E C02K C01H 167.9(6) . . . . ?
C01K C01E C02K C03A -6.3(8) . . . . ?
C01K C02X C03G C03A -3.0(9) . . . . ?
C01K C02X C03G C03B 178.3(6) . . . . ?
C01K C02X C03M C03W -179.1(6) . . . . ?
C01L C013 C037 C03H -6.6(9) . . . . ?
C01L C01C C032 C03F 177.7(6) . . . . ?
C01L C039 C03L C03H -2.5(11) . . . . ?
C01M N00S C01J N00I -176.3(5) . . . . ?
C01M N00S C01J C01I -9.5(9) . . . . ?
C01M N00S C01K C01E 173.8(5) . . . . ?
C01M N00S C01K C02X -5.0(10) . . . . ?
C01M C02Y C03N C03T 2.9(11) . . . . ?
C01M C030 C03P C03T -0.2(12) . . . . ?
C01N C00Z C029 C031 4.6(9) . . . . ?
C01O C01P C02G C02U -0.6(8) . . . . ?
C01O C01S C01X C022 1.9(8) . . . . ?
C01O C01S C01X C03E -179.3(5) . . . . ?
C01O C01S C03D C03S 179.8(6) . . . . ?
C01O C02Z C036 C02U -0.9(10) . . . . ?
C01P C01G C022 N00Q -172.5(5) . . . . ?
C01P C01G C022 C01X 4.4(9) . . . . ?
C01P C01O C01S C01X 0.3(8) . . . . ?
C01P C01O C01S C03D -177.8(6) . . . . ?
C01P C01O C02Z C036 -0.6(9) . . . . ?
C01P C02G C02U C036 -0.9(9) . . . . ?
C01R C011 C025 C02E -3.4(9) . . . . ?
C01R C033 C035 C02E -1.2(11) . . . . ?
C01S C01O C01P C01G -0.5(8) . . . . ?
C01S C01O C01P C02G -175.7(5) . . . . ?
C01S C01O C02Z C036 176.5(6) . . . . ?
C01S C01X C022 N00Q 171.8(5) . . . . ?
C01S C01X C022 C01G -4.5(9) . . . . ?
C01S C01X C03E C03U 0.4(10) . . . . ?
C01S C03D C03S C03U -1.6(11) . . . . ?
C01T N00R C00V N00L -179.5(5) . . . . ?
C01T N00R C00V C00Z -12.0(9) . . . . ?
C01T N00R C01V C01D 177.6(5) . . . . ?
C01T N00R C01V C027 -0.5(10) . . . . ?
C01T C02C C02D C02I 0.8(9) . . . . ?
C01T C02P C034 C02I 0.5(11) . . . . ?
C01U C02F C02Q C02R 0.2(9) . . . . ?
C01V N00R C00V N00L -3.4(6) . . . . ?
C01V N00R C00V C00Z 164.1(5) . . . . ?
C01V N00R C01T C02C 100.6(7) . . . . ?
C01V N00R C01T C02P -81.7(8) . . . . ?
C01V C01D C023 C02L 174.7(5) . . . . ?
C01V C01D C023 C02T -2.2(8) . . . . ?
C01V C027 C02J C02M 176.8(6) . . . . ?
C01X C01S C03D C03S 1.7(10) . . . . ?
C01X C03E C03U C03S -0.3(11) . . . . ?
C01Y C027 C02J C02M -0.6(9) . . . . ?
C01Y C02T C03C C03R 177.7(6) . . . . ?
C01Z C01I C01J N00I 174.8(5) . . . . ?
C01Z C01I C01J N00S 8.8(10) . . . . ?
C01Z C01I C020 Ir02 169.2(4) . . . . ?
C01Z C01I C020 C02O -5.8(8) . . . . ?
C01Z C02H C02N Cl08 177.9(5) . . . . ?
C01Z C02H C02N C02O -1.4(10) . . . . ?
C020 C01I C01J N00I -2.2(7) . . . . ?
C020 C01I C01J N00S -168.3(5) . . . . ?
C020 C01I C01Z C02H 3.6(9) . . . . ?
C022 N00Q C016 N00P -3.6(6) . . . . ?
C022 N00Q C016 C00X 167.2(5) . . . . ?
C022 N00Q C02F C01U -82.8(8) . . . . ?
C022 N00Q C02F C02Q 101.0(7) . . . . ?
C022 C01G C01P C01O -1.7(8) . . . . ?
C022 C01G C01P C02G 173.2(5) . . . . ?
C022 C01X C03E C03U 179.1(6) . . . . ?
C023 C01D C01V N00R -174.0(5) . . . . ?
C023 C01D C01V C027 4.2(9) . . . . ?
C023 C02L C038 C03R -0.9(9) . . . . ?
C023 C02T C03C C03R -2.0(9) . . . . ?
C024 C021 C031 C029 -6.2(9) . . . . ?
C025 C011 C01R C033 2.1(10) . . . . ?
C025 C02E C035 C033 -0.2(11) . . . . ?
C027 C01Y C02T C023 -1.2(9) . . . . ?
C027 C01Y C02T C03C 179.2(6) . . . . ?
C027 C01Y C02W C02S -1.0(9) . . . . ?
C027 C02J C02M C02S -1.6(10) . . . . ?
C029 C00Z C01N Ir02 168.1(4) . . . . ?
C029 C00Z C01N C024 -7.1(8) . . . . ?
C02C C01T C02P C034 0.7(10) . . . . ?
C02C C02D C02I C034 0.4(10) . . . . ?
C02D C02I C034 C02P -1.1(11) . . . . ?
C02F N00Q C016 N00P -175.0(5) . . . . ?
C02F N00Q C016 C00X -4.2(9) . . . . ?
C02F N00Q C022 C01G 172.5(5) . . . . ?
C02F N00Q C022 C01X -4.3(9) . . . . ?
C02F C01U C02V C028 3.0(11) . . . . ?
C02F C02Q C02R C028 0.7(9) . . . . ?
C02G C02U C036 C02Z 1.6(9) . . . . ?
C02H C02N C02O C020 -0.9(10) . . . . ?
C02J C02M C02S C02W 2.4(10) . . . . ?
C02K C01E C01K N00S -168.3(5) . . . . ?
C02K C01E C01K C02X 10.6(9) . . . . ?
C02K C01H C03K C03I -1.3(10) . . . . ?
C02K C03A C03G C02X 6.8(9) . . . . ?
C02K C03A C03G C03B -174.5(6) . . . . ?
C02K C03A C03J C03I -1.3(10) . . . . ?
C02L C023 C02T C01Y -176.3(5) . . . . ?
C02L C023 C02T C03C 3.4(8) . . . . ?
C02L C038 C03R C03C 2.3(10) . . . . ?
C02M C02S C02W C01Y -1.0(10) . . . . ?
C02P C01T C02C C02D -1.4(9) . . . . ?
C02R C028 C02V C01U -2.2(12) . . . . ?
C02T C01Y C027 C01V 2.7(8) . . . . ?
C02T C01Y C027 C02J -179.7(5) . . . . ?
C02T C01Y C02W C02S -179.5(6) . . . . ?
C02T C023 C02L C038 -2.1(9) . . . . ?
C02T C03C C03R C038 -0.8(10) . . . . ?
C02V C01U C02F N00Q -178.1(6) . . . . ?
C02V C01U C02F C02Q -2.0(10) . . . . ?
C02V C028 C02R C02Q 0.3(11) . . . . ?
C02W C01Y C027 C01V -175.8(5) . . . . ?
C02W C01Y C027 C02J 1.8(9) . . . . ?
C02W C01Y C02T C023 177.3(6) . . . . ?
C02W C01Y C02T C03C -2.4(9) . . . . ?
C02X C03M C03W C03Q 2.1(11) . . . . ?
C02Y C01M C030 C03P 2.0(11) . . . . ?
C02Y C03N C03T C03P -1.2(12) . . . . ?
C02Z C01O C01P C01G 176.5(5) . . . . ?
C02Z C01O C01P C02G 1.3(8) . . . . ?
C02Z C01O C01S C01X -176.6(5) . . . . ?
C02Z C01O C01S C03D 5.3(9) . . . . ?
C030 C01M C02Y C03N -3.4(11) . . . . ?
C030 C03P C03T C03N -0.2(13) . . . . ?
C031 C021 C024 C01N 3.6(9) . . . . ?
C032 C01C C01L C013 179.4(6) . . . . ?
C032 C01C C01L C039 -1.4(9) . . . . ?
C037 C013 C01L C01C -173.1(6) . . . . ?
C037 C013 C01L C039 7.7(9) . . . . ?
C037 C03H C03L C039 4.0(11) . . . . ?
C03B C03Q C03W C03M 0.0(12) . . . . ?
C03D C01S C01X C022 -179.8(5) . . . . ?
C03D C01S C01X C03E -1.0(9) . . . . ?
C03D C03S C03U C03E 0.9(11) . . . . ?
C03E C01X C022 N00Q -6.9(10) . . . . ?
C03E C01X C022 C01G 176.9(6) . . . . ?
C03G C02X C03M C03W -3.1(10) . . . . ?
C03G C03A C03J C03I 176.6(6) . . . . ?
C03G C03B C03Q C03W -1.1(11) . . . . ?
C03J C03A C03G C02X -171.0(6) . . . . ?
C03J C03A C03G C03B 7.6(10) . . . . ?
C03J C03I C03K C01H 1.4(11) . . . . ?
C03K C01H C02K C01E -174.1(6) . . . . ?
C03K C01H C02K C03A -0.1(9) . . . . ?
C03K C03I C03J C03A 0.0(11) . . . . ?
C03M C02X C03G C03A -179.4(6) . . . . ?
C03M C02X C03G C03B 2.0(9) . . . . ?
C03Q C03B C03G C02X 0.1(10) . . . . ?
C03Q C03B C03G C03A -178.6(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.152 -0.533 0.058 1851.9 648.5 '16 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_st35h
_database_code_depnum_ccdc_archive 'CCDC 2052168'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C122 H76 Ir2 N8 O4 S), 0.5(C2 H3 N)'
_chemical_formula_sum            'C62 H39.50 Ir N4.50 O2 S0.50'
_chemical_formula_weight         1087.71
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7602(5)
_cell_length_b                   18.4965(5)
_cell_length_c                   22.4727(6)
_cell_angle_alpha                111.7180(10)
_cell_angle_beta                 97.9180(10)
_cell_angle_gamma                105.2410(10)
_cell_volume                     4947.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    2.770
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0556 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8801.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54309
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         2.003
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS microsource'
_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                15658
_reflns_number_total             20035
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.448
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1373
_refine_ls_number_reflns         20035
_refine_ls_number_restraints     556
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+4.9674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          SQUEEZE
_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. Restrained distances
 C135-C61 \\sim C62-C61
 with sigma of 0.02
 C57-C58 \\sim C143-C58
 with sigma of 0.02
 C126-C48 \\sim C47-C48
 with sigma of 0.02
 N8-C103 \\sim N8-C139
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C126 \\sim C127 \\sim C130 \\sim C131 \\sim C129 \\sim C128 \\sim C47 \\sim C42
\\sim C43 \\sim C44 \\sim C45 \\sim C46: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C133 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C67 \\sim C66
\\sim C62 \\sim C65 \\sim C63 \\sim C64: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C139 \\sim C140 \\sim C141 \\sim C142 \\sim C144 \\sim C145 \\sim C103 \\sim
C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) = Uanis(C146) = Uanis(C0) = Uanis(C132) = Uanis(C24) = Uanis(C23) =
Uanis(C22) = Uanis(C123) = Uanis(C26) = Uanis(C21) = Uanis(C124) = Uanis(C125)
Uiso(H143) = Uiso(H57)
4. Others
 Fixed Sof: S1(0.6) S005(0.4) C26(0.6) C25(0.6) H25(0.6) C24(0.6) H24(0.6)
 C23(0.6) H23(0.6) C22(0.6) H22(0.6) C21(0.6) C139(0.35) C141(0.35) H141(0.35)
 C145(0.35) H145(0.35) C144(0.35) H144(0.35) C142(0.35) H142(0.35) C140(0.35)
 H140(0.35) C134(0.4) C136(0.4) H136(0.4) C138(0.4) H138(0.4) C137(0.4)
 H137(0.4) C135(0.4) C133(0.4) H133(0.4) C126(0.5) C127(0.5) C130(0.5)
 H130(0.5) C131(0.5) H131(0.5) C129(0.5) H129(0.5) C128(0.5) H128(0.5)
 C146(0.4) H146(0.4) C125(0.4) C124(0.4) C123(0.4) H123(0.4) C0(0.4) H0(0.4)
 C132(0.4) H132(0.4) C57(0.6) C143(0.4) C47(0.5) C42(0.5) C43(0.5) H43(0.5)
 C44(0.5) H44(0.5) C45(0.5) H45(0.5) C46(0.5) H46(0.5) C67(0.6) H67(0.6)
 C66(0.6) C62(0.6) C65(0.6) H65(0.6) C63(0.6) H63(0.6) C64(0.6) H64(0.6)
 C103(0.65) C104(0.65) H104(0.65) C108(0.65) H108(0.65) C105(0.65) H105(0.65)
 C106(0.65) H106(0.65) C107(0.65) H107(0.65) H57(0.6) H143(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C87(H87), C81(H81), C84(H84), C73(H73), C93(H93), C97(H97), C5(H5),
 C92(H92), C25(H25), C24(H24), C23(H23), C22(H22), C32(H32), C77(H77), C85(H85),
  C114(H114), C12(H12), C100(H100), C79(H79), C9(H9), C86(H86), C141(H141),
 C145(H145), C144(H144), C142(H142), C140(H140), C78(H78), C16(H16), C80(H80),
 C4(H4), C113(H113), C18(H18), C98(H98), C30(H30), C136(H136), C138(H138),
 C137(H137), C133(H133), C31(H31), C111(H111), C3(H3), C29(H29), C51(H51),
 C91(H91), C60(H60), C70(H70), C112(H112), C10(H10), C72(H72), C13(H13),
 C90(H90), C71(H71), C19(H19), C52(H52), C2(H2), C36(H36), C120(H120),
 C117(H117), C17(H17), C50(H50), C118(H118), C49(H49), C119(H119), C37(H37),
 C99(H99), C40(H40), C38(H38), C130(H130), C131(H131), C129(H129), C128(H128),
 C146(H146), C123(H123), C0(H0), C132(H132), C39(H39), C43(H43), C44(H44),
 C45(H45), C46(H46), C67(H67), C65(H65), C63(H63), C64(H64), C104(H104),
 C108(H108), C105(H105), C106(H106), C107(H107)
5.b Fitted hexagon refined as free rotating group:
 C26(C25,C24,C23,C22,C21), C139(C141,C145,C144,C142,C140), C134(C136,C138,C137,
 C135,C133), C126(C127,C130,C131,C129,C128), C146(C125,C124,C123,C0,C132),
 C47(C42,C43,C44,C45,C46)
5.c Idealised Me refined as rotating group:
 C03H(H03A,H03B,H03C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir2 Ir 0.25321(2) 0.44669(2) 0.70875(2) 0.02718(5) Uani 1 1 d . . . . .
Ir1 Ir 0.59341(2) 0.95297(2) 0.73086(2) 0.03069(5) Uani 1 1 d . . . . .
S1 S 0.9723(4) 1.0880(3) 0.7986(3) 0.0438(11) Uani 0.6 1 d . . P A 1
O1 O 0.7600(2) 0.98782(17) 0.75511(14) 0.0342(7) Uani 1 1 d . . . . .
S005 S 1.0179(5) 0.9344(4) 0.7758(3) 0.0456(13) Uani 0.4 1 d . . P A 2
O2 O 0.5899(2) 0.83073(17) 0.71811(14) 0.0349(7) Uani 1 1 d . . . . .
O3 O 0.3635(2) 0.57420(17) 0.72816(14) 0.0323(7) Uani 1 1 d . . . . .
O4 O 0.4030(2) 0.46246(17) 0.68216(14) 0.0335(7) Uani 1 1 d . . . . .
N5 N 0.1890(3) 0.39937(19) 0.60767(16) 0.0290(8) Uani 1 1 d . . . . .
N7 N 0.3030(3) 0.4873(2) 0.81013(16) 0.0287(8) Uani 1 1 d . . . . .
N1 N 0.6069(3) 0.9501(2) 0.63970(16) 0.0285(8) Uani 1 1 d . . . . .
N2 N 0.6587(3) 1.0208(2) 0.58212(16) 0.0298(8) Uani 1 1 d . . . . .
N6 N 0.1310(3) 0.2898(2) 0.51077(16) 0.0307(8) Uani 1 1 d . . . . .
N3 N 0.5616(3) 0.9544(2) 0.81956(17) 0.0379(9) Uani 1 1 d . . . . .
C95 C 0.1647(3) 0.4252(2) 0.5584(2) 0.0283(9) Uani 1 1 d . . . . .
C76 C 0.1012(3) 0.2047(3) 0.4638(2) 0.0327(10) Uani 1 1 d . . . . .
C96 C 0.1220(3) 0.4537(2) 0.73386(19) 0.0303(9) Uani 1 1 d . . . . .
C122 C 0.3935(3) 0.5103(2) 0.8583(2) 0.0300(9) Uani 1 1 d . . . . .
C11 C 0.8178(4) 1.2305(3) 0.5586(2) 0.0509(14) Uani 1 1 d . . . . .
H11 H 0.854395 1.278350 0.553729 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6514(3) 1.0957(3) 0.7016(2) 0.0314(9) Uani 1 1 d . . . . .
C88 C 0.1014(3) 0.4405(3) 0.4397(2) 0.0329(10) Uani 1 1 d . . . . .
N4 N 0.4432(3) 0.8903(2) 0.85803(18) 0.0488(11) Uani 1 1 d . . . . .
N8 N 0.2782(3) 0.5523(2) 0.90874(16) 0.0328(8) Uani 1 1 d D . . . .
C75 C 0.1674(3) 0.3183(2) 0.5777(2) 0.0299(9) Uani 1 1 d . . . . .
C59 C 0.8132(3) 0.9420(3) 0.7590(2) 0.0331(10) Uani 1 1 d . . . . .
C27 C 0.5914(3) 0.8933(2) 0.5744(2) 0.0308(9) Uani 1 1 d . . . . .
C74 C 0.1730(3) 0.2732(3) 0.6183(2) 0.0328(10) Uani 1 1 d . . . . .
C69 C 0.2041(3) 0.3274(3) 0.6870(2) 0.0324(10) Uani 1 1 d . . . . .
C82 C 0.1291(3) 0.3576(2) 0.4977(2) 0.0302(9) Uani 1 1 d . . . . .
C115 C 0.5604(4) 0.5830(3) 0.9738(2) 0.0383(11) Uani 1 1 d . . . . .
C109 C 0.3807(3) 0.5533(3) 0.9199(2) 0.0321(10) Uani 1 1 d . . . . .
C15 C 0.6209(3) 0.8970(3) 0.4691(2) 0.0356(10) Uani 1 1 d . . . . .
C87 C 0.0675(4) 0.4463(3) 0.3810(2) 0.0406(11) Uani 1 1 d . . . . .
H87 H 0.071550 0.499025 0.382599 0.049 Uiso 1 1 calc R U . . .
C58 C 0.9270(4) 0.9840(3) 0.7790(2) 0.0355(10) Uani 1 1 d D . . . .
C81 C 0.1748(4) 0.1750(3) 0.4372(2) 0.0381(11) Uani 1 1 d . . . . .
H81 H 0.245072 0.210463 0.448933 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6258(3) 0.9367(3) 0.5387(2) 0.0331(10) Uani 1 1 d . . . . .
C84 C 0.0561(3) 0.2922(3) 0.3734(2) 0.0358(10) Uani 1 1 d . . . . .
H84 H 0.052388 0.238780 0.370141 0.043 Uiso 1 1 calc R U . . .
C101 C 0.1297(3) 0.4922(3) 0.8027(2) 0.0330(10) Uani 1 1 d . . . . .
C83 C 0.0964(3) 0.3613(3) 0.43621(19) 0.0316(10) Uani 1 1 d . . . . .
C94 C 0.1691(3) 0.5062(2) 0.5639(2) 0.0294(9) Uani 1 1 d . . . . .
C89 C 0.1394(3) 0.5135(3) 0.5042(2) 0.0329(10) Uani 1 1 d . . . . .
C8 C 0.7127(3) 1.0909(3) 0.5713(2) 0.0317(10) Uani 1 1 d . . . . .
C7 C 0.6444(3) 1.0257(2) 0.64214(19) 0.0282(9) Uani 1 1 d . . . . .
C73 C 0.1473(4) 0.1882(3) 0.5969(2) 0.0414(11) Uani 1 1 d . . . . .
H73 H 0.129076 0.152922 0.550902 0.050 Uiso 1 1 calc R U . . .
C93 C 0.2002(4) 0.5761(3) 0.6248(2) 0.0367(10) Uani 1 1 d . . . . .
H93 H 0.218091 0.570646 0.664914 0.044 Uiso 1 1 calc R U . . .
C97 C 0.0227(3) 0.4263(3) 0.6905(2) 0.0344(10) Uani 1 1 d . . . . .
H97 H 0.013665 0.399047 0.644067 0.041 Uiso 1 1 calc R U . . .
C116 C 0.5726(4) 0.5317(3) 0.9103(2) 0.0392(11) Uani 1 1 d . . . . .
C68 C 0.4259(3) 0.5407(3) 0.7033(2) 0.0333(10) Uani 1 1 d . . . . .
C5 C 0.6819(3) 1.1791(3) 0.7123(2) 0.0369(10) Uani 1 1 d . . . . .
H5 H 0.706239 1.195123 0.679924 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4391(3) 0.9214(2) 0.7051(2) 0.0313(9) Uani 1 1 d . . . . .
C92 C 0.2051(4) 0.6521(3) 0.6271(2) 0.0433(12) Uani 1 1 d . . . . .
H92 H 0.227499 0.699226 0.668608 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5444(11) 0.8025(3) 0.5432(5) 0.0491(10) Uani 0.6 1 d G . P B 1
C25 C 0.4992(9) 0.7579(5) 0.5762(4) 0.0491(10) Uani 0.6 1 d G . P B 1
H25 H 0.489214 0.786142 0.618580 0.059 Uiso 0.6 1 calc R U P B 1
C24 C 0.4685(6) 0.6720(5) 0.5474(3) 0.0491(10) Uani 0.6 1 d G . P B 1
H24 H 0.437612 0.641554 0.569983 0.059 Uiso 0.6 1 calc R U P B 1
C23 C 0.4831(5) 0.6308(4) 0.4854(3) 0.0491(10) Uani 0.6 1 d G . P B 1
H23 H 0.462172 0.572057 0.465703 0.059 Uiso 0.6 1 calc R U P B 1
C22 C 0.5284(5) 0.6754(4) 0.4524(3) 0.0491(10) Uani 0.6 1 d G . P B 1
H22 H 0.538335 0.647148 0.410020 0.059 Uiso 0.6 1 calc R U P B 1
C21 C 0.5590(8) 0.7613(4) 0.4812(5) 0.0491(10) Uani 0.6 1 d G . P B 1
C32 C 0.2774(4) 0.8797(3) 0.7379(2) 0.0434(12) Uani 1 1 d . . . . .
H32 H 0.243607 0.866820 0.768675 0.052 Uiso 1 1 calc R U . . .
C55 C 1.0948(4) 1.0907(4) 0.8150(2) 0.0508(14) Uani 1 1 d . . . . .
C77 C -0.0013(4) 0.1544(3) 0.4467(2) 0.0391(11) Uani 1 1 d . . . . .
H77 H -0.051447 0.175904 0.464874 0.047 Uiso 1 1 calc R U . . .
C85 C 0.0226(4) 0.3014(3) 0.3175(2) 0.0418(11) Uani 1 1 d . . . . .
H85 H -0.005030 0.254452 0.275849 0.050 Uiso 1 1 calc R U . . .
C114 C 0.6444(4) 0.6236(3) 1.0318(2) 0.0465(12) Uani 1 1 d . . . . .
H114 H 0.711287 0.620251 1.028413 0.056 Uiso 1 1 calc R U . . .
C12 C 0.7108(4) 1.2012(3) 0.5404(2) 0.0504(13) Uani 1 1 d . . . . .
H12 H 0.673862 1.229207 0.523478 0.060 Uiso 1 1 calc R U . . .
C121 C 0.4883(3) 0.4918(3) 0.8516(2) 0.0343(10) Uani 1 1 d . . . . .
C1 C 0.6143(3) 1.0703(3) 0.7490(2) 0.0328(10) Uani 1 1 d . . . . .
C100 C 0.0443(4) 0.5056(3) 0.8266(2) 0.0409(11) Uani 1 1 d . . . . .
H100 H 0.052295 0.532853 0.872942 0.049 Uiso 1 1 calc R U . . .
C79 C 0.0435(4) 0.0412(3) 0.3761(2) 0.0441(12) Uani 1 1 d . . . . .
H79 H 0.023725 -0.015512 0.346266 0.053 Uiso 1 1 calc R U . . .
C9 C 0.8200(3) 1.1199(3) 0.5894(2) 0.0396(11) Uani 1 1 d . . . . .
H9 H 0.857461 1.091429 0.605296 0.048 Uiso 1 1 calc R U . . .
C86 C 0.0284(4) 0.3785(3) 0.3211(2) 0.0461(12) Uani 1 1 d . . . . .
H86 H 0.005327 0.384594 0.281918 0.055 Uiso 1 1 calc R U . . .
C139 C 0.228(2) 0.5911(16) 0.9560(13) 0.043(3) Uani 0.35 1 d DG U P C 2
C141 C 0.2303(18) 0.6723(14) 0.9764(11) 0.047(3) Uani 0.35 1 d G U P C 2
H141 H 0.265980 0.706094 0.957548 0.056 Uiso 0.35 1 calc R U P C 2
C145 C 0.1801(14) 0.7040(9) 1.0243(8) 0.056(3) Uani 0.35 1 d G U P C 2
H145 H 0.181383 0.759486 1.038188 0.067 Uiso 0.35 1 calc R U P C 2
C144 C 0.1279(13) 0.6545(9) 1.0518(7) 0.064(4) Uani 0.35 1 d G U P C 2
H144 H 0.093546 0.676213 1.084563 0.076 Uiso 0.35 1 calc R U P C 2
C142 C 0.1260(16) 0.5734(9) 1.0315(9) 0.056(3) Uani 0.35 1 d G U P C 2
H142 H 0.090304 0.539548 1.050296 0.067 Uiso 0.35 1 calc R U P C 2
C140 C 0.176(2) 0.5416(11) 0.9836(12) 0.044(3) Uani 0.35 1 d G U P C 2
H140 H 0.174902 0.486155 0.969657 0.053 Uiso 0.35 1 calc R U P C 2
C78 C -0.0300(4) 0.0723(3) 0.4029(2) 0.0466(12) Uani 1 1 d . . . . .
H78 H -0.100342 0.036879 0.390935 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6436(4) 0.9392(3) 0.4289(2) 0.0442(12) Uani 1 1 d . . . . .
H16 H 0.668656 0.997998 0.448519 0.053 Uiso 1 1 calc R U . . .
C102 C 0.2341(3) 0.5125(3) 0.8420(2) 0.0322(10) Uani 1 1 d . . . . .
C80 C 0.1445(4) 0.0925(3) 0.3930(2) 0.0418(11) Uani 1 1 d . . . . .
H80 H 0.194354 0.071363 0.374118 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5854(4) 0.8094(3) 0.4405(2) 0.0413(11) Uani 1 1 d . . . . .
C4 C 0.6762(4) 1.2377(3) 0.7703(2) 0.0451(12) Uani 1 1 d . . . . .
H4 H 0.698175 1.294464 0.778613 0.054 Uiso 1 1 calc R U . . .
C113 C 0.6322(4) 0.6673(3) 1.0922(2) 0.0506(13) Uani 1 1 d . . . . .
H113 H 0.690356 0.694028 1.130142 0.061 Uiso 1 1 calc R U . . .
C18 C 0.5963(4) 0.8105(3) 0.3342(2) 0.0583(15) Uani 1 1 d . . . . .
H18 H 0.587571 0.780977 0.288024 0.070 Uiso 1 1 calc R U . . .
C98 C -0.0625(4) 0.4382(3) 0.7142(2) 0.0417(11) Uani 1 1 d . . . . .
H98 H -0.128824 0.418640 0.683775 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3446(4) 0.8332(3) 0.8543(2) 0.0485(13) Uani 1 1 d . . . . .
C30 C 0.2696(4) 0.8912(3) 0.6351(2) 0.0409(11) Uani 1 1 d . . . . .
H30 H 0.229338 0.886171 0.594988 0.049 Uiso 1 1 calc R U . . .
C134 C 0.5230(14) 0.5887(10) 0.6954(11) 0.040(3) Uani 0.4 1 d G U P D 2
C136 C 0.5868(12) 0.5473(6) 0.6660(7) 0.050(3) Uani 0.4 1 d G U P D 2
H136 H 0.569126 0.489497 0.653329 0.060 Uiso 0.4 1 calc R U P D 2
C138 C 0.6766(10) 0.5905(7) 0.6551(6) 0.058(3) Uani 0.4 1 d G U P D 2
H138 H 0.720202 0.562209 0.635009 0.070 Uiso 0.4 1 calc R U P D 2
C137 C 0.7025(12) 0.6751(7) 0.6736(7) 0.051(3) Uani 0.4 1 d G U P D 2
H137 H 0.763860 0.704602 0.666152 0.061 Uiso 0.4 1 calc R U P D 2
C135 C 0.6387(16) 0.7165(7) 0.7030(10) 0.042(3) Uani 0.4 1 d DG U P D 2
C133 C 0.5490(17) 0.6733(11) 0.7139(13) 0.037(3) Uani 0.4 1 d G U P D 2
H133 H 0.505363 0.701571 0.733936 0.045 Uiso 0.4 1 calc R U P D 2
C31 C 0.2196(4) 0.8752(3) 0.6814(2) 0.0410(11) Uani 1 1 d . . . . .
H31 H 0.146057 0.861391 0.673505 0.049 Uiso 1 1 calc R U . . .
C111 C 0.4514(4) 0.6354(3) 1.0437(2) 0.0438(12) Uani 1 1 d . . . . .
H111 H 0.385145 0.639236 1.048510 0.053 Uiso 1 1 calc R U . . .
C54 C 0.6109(4) 0.9559(3) 0.8785(2) 0.0441(12) Uani 1 1 d . . . . .
C3 C 0.6384(4) 1.2133(3) 0.8165(2) 0.0487(13) Uani 1 1 d . . . . .
H3 H 0.633470 1.253691 0.856006 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3765(3) 0.9141(3) 0.6471(2) 0.0371(10) Uani 1 1 d . . . . .
H29 H 0.408578 0.925267 0.615182 0.045 Uiso 1 1 calc R U . . .
C51 C 0.8933(4) 1.0890(4) 0.9392(2) 0.0582(15) Uani 1 1 d . . . . .
H51 H 0.941285 1.128975 0.930619 0.070 Uiso 1 1 calc R U . . .
C91 C 0.1773(4) 0.6600(3) 0.5687(2) 0.0489(13) Uani 1 1 d . . . . .
H91 H 0.181281 0.712786 0.570350 0.059 Uiso 1 1 calc R U . . .
C60 C 0.7744(4) 0.8590(3) 0.7458(2) 0.0435(12) Uani 1 1 d . . . . .
H60 H 0.824322 0.833475 0.751511 0.052 Uiso 1 1 calc R U . . .
C70 C 0.2048(4) 0.2910(3) 0.7317(2) 0.0410(11) Uani 1 1 d . . . . .
H70 H 0.225420 0.324991 0.778080 0.049 Uiso 1 1 calc R U . . .
C112 C 0.5356(4) 0.6731(3) 1.0990(2) 0.0522(14) Uani 1 1 d . . . . .
H112 H 0.527301 0.702936 1.141502 0.063 Uiso 1 1 calc R U . . .
C10 C 0.8730(4) 1.1914(3) 0.5840(2) 0.0493(13) Uani 1 1 d . . . . .
H10 H 0.947108 1.213309 0.597789 0.059 Uiso 1 1 calc R U . . .
C72 C 0.1484(4) 0.1554(3) 0.6428(3) 0.0519(14) Uani 1 1 d . . . . .
H72 H 0.129840 0.097247 0.628341 0.062 Uiso 1 1 calc R U . . .
C34 C 0.4598(4) 0.9151(3) 0.8093(2) 0.0392(11) Uani 1 1 d . . . . .
C13 C 0.6558(4) 1.1302(3) 0.5466(2) 0.0406(11) Uani 1 1 d . . . . .
H13 H 0.581645 1.109451 0.534346 0.049 Uiso 1 1 calc R U . . .
C110 C 0.4626(3) 0.5911(3) 0.9803(2) 0.0346(10) Uani 1 1 d . . . . .
C90 C 0.1440(4) 0.5922(3) 0.5086(2) 0.0426(12) Uani 1 1 d . . . . .
H90 H 0.123653 0.598587 0.469185 0.051 Uiso 1 1 calc R U . . .
C71 C 0.1759(4) 0.2062(3) 0.7089(3) 0.0523(14) Uani 1 1 d . . . . .
H71 H 0.175207 0.182608 0.739970 0.063 Uiso 1 1 calc R U . . .
C61 C 0.6685(4) 0.8086(3) 0.7248(2) 0.0370(10) Uani 1 1 d D . . . .
C33 C 0.3866(3) 0.9032(3) 0.7508(2) 0.0356(10) Uani 1 1 d . . . . .
C19 C 0.5753(4) 0.7677(3) 0.3717(2) 0.0516(13) Uani 1 1 d . . . . .
H19 H 0.553714 0.708985 0.351304 0.062 Uiso 1 1 calc R U . . .
C52 C 0.7917(4) 1.0530(3) 0.9018(2) 0.0452(12) Uani 1 1 d . . . . .
H52 H 0.769819 1.067234 0.866956 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6078(4) 1.1315(3) 0.8062(2) 0.0433(12) Uani 1 1 d . . . . .
H2 H 0.581733 1.116527 0.838526 0.052 Uiso 1 1 calc R U . . .
C02T C 0.0400(4) 0.3057(4) 0.8351(3) 0.0570(14) Uani 1 1 d . . . . .
C36 C 0.3209(4) 0.7502(3) 0.8165(2) 0.0447(12) Uani 1 1 d . . . . .
H36 H 0.368726 0.730251 0.794225 0.054 Uiso 1 1 calc R U . . .
C120 C 0.4972(4) 0.4347(3) 0.7933(2) 0.0392(11) Uani 1 1 d . . . . .
H120 H 0.439211 0.406209 0.755311 0.047 Uiso 1 1 calc R U . . .
N02Z N 0.0992(4) 0.3283(4) 0.8838(3) 0.0853(18) Uani 1 1 d . . . . .
C117 C 0.6654(4) 0.5148(3) 0.9039(3) 0.0547(14) Uani 1 1 d . . . . .
H117 H 0.724266 0.541607 0.941336 0.066 Uiso 1 1 calc R U . . .
C17 C 0.6302(4) 0.8968(4) 0.3623(2) 0.0545(14) Uani 1 1 d . . . . .
H17 H 0.643734 0.925716 0.335463 0.065 Uiso 1 1 calc R U . . .
C53 C 0.7199(4) 0.9951(3) 0.9150(2) 0.0461(12) Uani 1 1 d . . . . .
C41 C 0.5403(4) 0.9142(3) 0.9016(2) 0.0527(14) Uani 1 1 d . . . . .
C50 C 0.9268(5) 1.0676(4) 0.9895(3) 0.0681(18) Uani 1 1 d . . . . .
H50 H 0.998146 1.090764 1.013614 0.082 Uiso 1 1 calc R U . . .
C48 C 0.7506(5) 0.9757(3) 0.9685(2) 0.0556(15) Uani 1 1 d D . . . .
C118 C 0.6731(4) 0.4606(3) 0.8451(3) 0.0546(14) Uani 1 1 d . . . . .
H118 H 0.737320 0.451304 0.842032 0.066 Uiso 1 1 calc R U . . .
C49 C 0.8566(5) 1.0128(4) 1.0043(3) 0.0689(18) Uani 1 1 d . . . . .
H49 H 0.880099 0.999786 1.039544 0.083 Uiso 1 1 calc R U . . .
C119 C 0.5878(4) 0.4192(3) 0.7902(3) 0.0497(13) Uani 1 1 d . . . . .
H119 H 0.592793 0.379819 0.750118 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2254(4) 0.6957(3) 0.8116(2) 0.0514(14) Uani 1 1 d . . . . .
H37 H 0.207546 0.637944 0.785680 0.062 Uiso 1 1 calc R U . . .
C99 C -0.0518(4) 0.4788(3) 0.7823(2) 0.0475(13) Uani 1 1 d . . . . .
H99 H -0.110095 0.487920 0.797986 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2761(5) 0.8639(3) 0.8871(3) 0.0675(18) Uani 1 1 d . . . . .
H40 H 0.293175 0.921648 0.912687 0.081 Uiso 1 1 calc R U . . .
C38 C 0.1573(5) 0.7252(3) 0.8441(3) 0.0586(15) Uani 1 1 d . . . . .
H38 H 0.092124 0.687694 0.840408 0.070 Uiso 1 1 calc R U . . .
C03H C -0.0374(4) 0.2750(4) 0.7721(3) 0.0703(18) Uani 1 1 d . . . . .
H03A H -0.036209 0.221313 0.741814 0.105 Uiso 1 1 calc R U . . .
H03B H -0.021032 0.314450 0.752439 0.105 Uiso 1 1 calc R U . . .
H03C H -0.106895 0.268444 0.779885 0.105 Uiso 1 1 calc R U . . .
C126 C 0.6675(16) 0.9273(12) 0.9921(10) 0.069(4) Uani 0.5 1 d DG U P E 2
C127 C 0.5629(17) 0.9069(11) 0.9618(9) 0.070(4) Uani 0.5 1 d G U P E 2
C130 C 0.4857(13) 0.8696(8) 0.9855(8) 0.080(4) Uani 0.5 1 d G U P E 2
H130 H 0.414187 0.855616 0.964791 0.096 Uiso 0.5 1 calc R U P E 2
C131 C 0.5131(11) 0.8527(6) 1.0396(7) 0.087(4) Uani 0.5 1 d G U P E 2
H131 H 0.460320 0.827145 1.055771 0.104 Uiso 0.5 1 calc R U P E 2
C129 C 0.6177(11) 0.8731(7) 1.0699(7) 0.088(4) Uani 0.5 1 d G U P E 2
H129 H 0.636407 0.861521 1.106818 0.105 Uiso 0.5 1 calc R U P E 2
C128 C 0.6949(11) 0.9104(10) 1.0462(9) 0.082(4) Uani 0.5 1 d G U P E 2
H128 H 0.766362 0.924369 1.066887 0.098 Uiso 0.5 1 calc R U P E 2
C146 C 0.4856(8) 0.6782(7) 0.4443(5) 0.0491(10) Uani 0.4 1 d G . P B 2
H146 H 0.484508 0.649304 0.399261 0.059 Uiso 0.4 1 calc R U P B 2
C125 C 0.5412(12) 0.7626(7) 0.4782(8) 0.0491(10) Uani 0.4 1 d G . P B 2
C124 C 0.5427(16) 0.8049(6) 0.5441(8) 0.0491(10) Uani 0.4 1 d G . P B 2
C123 C 0.4887(14) 0.7629(7) 0.5761(6) 0.0491(10) Uani 0.4 1 d G . P B 2
H123 H 0.489721 0.791861 0.621198 0.059 Uiso 0.4 1 calc R U P B 2
C0 C 0.4331(9) 0.6786(7) 0.5422(5) 0.0491(10) Uani 0.4 1 d G . P B 2
H0 H 0.396111 0.649863 0.564130 0.059 Uiso 0.4 1 calc R U P B 2
C132 C 0.4315(7) 0.6362(5) 0.4763(5) 0.0491(10) Uani 0.4 1 d G . P B 2
H132 H 0.393504 0.578583 0.453161 0.059 Uiso 0.4 1 calc R U P B 2
C39 C 0.1818(5) 0.8080(4) 0.8816(3) 0.0713(18) Uani 1 1 d . . . . .
H39 H 0.133836 0.827435 0.904099 0.086 Uiso 1 1 calc R U . . .
C56 C 1.1117(5) 1.0198(4) 0.8053(3) 0.0630(17) Uani 1 1 d . . . . .
C57 C 1.0050(15) 0.9567(11) 0.7900(10) 0.060(6) Uani 0.6 1 d D U P A 1
C143 C 0.979(3) 1.0638(14) 0.797(2) 0.048(8) Uani 0.4 1 d D . P A 2
C47 C 0.6765(17) 0.9167(13) 0.9838(10) 0.075(4) Uani 0.5 1 d DG U P E 1
C42 C 0.5695(18) 0.8911(11) 0.9570(9) 0.068(4) Uani 0.5 1 d G U P E 1
C43 C 0.5007(13) 0.8442(8) 0.9796(8) 0.081(4) Uani 0.5 1 d G U P E 1
H43 H 0.427607 0.826742 0.961302 0.098 Uiso 0.5 1 calc R U P E 1
C44 C 0.5389(10) 0.8229(6) 1.0289(7) 0.088(4) Uani 0.5 1 d G U P E 1
H44 H 0.491868 0.790862 1.044346 0.105 Uiso 0.5 1 calc R U P E 1
C45 C 0.6459(11) 0.8485(7) 1.0557(7) 0.091(4) Uani 0.5 1 d G U P E 1
H45 H 0.671975 0.833912 1.089393 0.109 Uiso 0.5 1 calc R U P E 1
C46 C 0.7147(11) 0.8954(11) 1.0331(9) 0.085(4) Uani 0.5 1 d G U P E 1
H46 H 0.787823 0.912842 1.051398 0.102 Uiso 0.5 1 calc R U P E 1
C67 C 0.5489(13) 0.6729(8) 0.7115(9) 0.036(2) Uani 0.6 1 d . U P D 1
H67 H 0.495831 0.696957 0.717406 0.043 Uiso 0.6 1 calc R U P D 1
C66 C 0.5289(11) 0.5900(8) 0.7013(8) 0.040(2) Uani 0.6 1 d . U P D 1
C62 C 0.6482(12) 0.7196(5) 0.7128(7) 0.042(2) Uani 0.6 1 d D U P D 1
C65 C 0.6055(9) 0.5533(6) 0.6893(5) 0.047(2) Uani 0.6 1 d . U P D 1
H65 H 0.591598 0.497287 0.682264 0.056 Uiso 0.6 1 calc R U P D 1
C63 C 0.7233(9) 0.6808(6) 0.7008(5) 0.051(2) Uani 0.6 1 d . U P D 1
H63 H 0.791018 0.711836 0.701769 0.061 Uiso 0.6 1 calc R U P D 1
C64 C 0.7003(8) 0.5989(6) 0.6879(5) 0.052(2) Uani 0.6 1 d . U P D 1
H64 H 0.751149 0.573380 0.677729 0.063 Uiso 0.6 1 calc R U P D 1
C103 C 0.2299(13) 0.5961(9) 0.9568(7) 0.040(2) Uani 0.65 1 d D U P C 1
C104 C 0.1713(12) 0.5586(7) 0.9901(7) 0.0432(19) Uani 0.65 1 d . U P C 1
H104 H 0.162514 0.502903 0.982536 0.052 Uiso 0.65 1 calc R U P C 1
C108 C 0.2465(11) 0.6772(8) 0.9679(6) 0.0429(19) Uani 0.65 1 d . U P C 1
H108 H 0.287607 0.701486 0.945089 0.051 Uiso 0.65 1 calc R U P C 1
C105 C 0.1269(9) 0.6041(6) 1.0342(5) 0.051(2) Uani 0.65 1 d . U P C 1
H105 H 0.086047 0.579086 1.056740 0.062 Uiso 0.65 1 calc R U P C 1
C106 C 0.1397(9) 0.6834(6) 1.0461(5) 0.060(2) Uani 0.65 1 d . U P C 1
H106 H 0.107050 0.712944 1.076457 0.072 Uiso 0.65 1 calc R U P C 1
C107 C 0.2014(9) 0.7235(7) 1.0140(5) 0.057(2) Uani 0.65 1 d . U P C 1
H107 H 0.211938 0.779905 1.023274 0.068 Uiso 0.65 1 calc R U P C 1
H55 H 1.152(4) 1.146(4) 0.830(3) 0.076(18) Uiso 1 1 d . . . . .
H56 H 1.173(4) 1.016(3) 0.808(3) 0.067(19) Uiso 1 1 d . . . . .
H57 H 1.000(6) 0.900(4) 0.784(4) 0.02(2) Uiso 0.6 1 d . . P F 1
H143 H 0.942(9) 1.110(7) 0.791(6) 0.02(2) Uiso 0.4 1 d . . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir2 O3 2.287(3) . ?
Ir2 O4 2.200(3) . ?
Ir2 N5 2.068(3) . ?
Ir2 N7 2.064(3) . ?
Ir2 C96 1.986(4) . ?
Ir2 C69 1.972(4) . ?
Ir2 C68 2.599(4) . ?
Ir1 O1 2.142(3) . ?
Ir1 O2 2.158(3) . ?
Ir1 N1 2.065(3) . ?
Ir1 N3 2.091(4) . ?
Ir1 C28 1.986(4) . ?
Ir1 C1 1.985(4) . ?
S1 C58 1.717(6) . ?
S1 C55 1.659(8) . ?
O1 C59 1.273(5) . ?
S005 C58 1.729(8) . ?
S005 C56 1.586(10) . ?
O2 C61 1.262(5) . ?
O3 C68 1.261(5) . ?
O4 C68 1.277(5) . ?
N5 C95 1.393(5) . ?
N5 C75 1.324(5) . ?
N7 C122 1.382(5) . ?
N7 C102 1.343(5) . ?
N1 C27 1.400(5) . ?
N1 C7 1.334(5) . ?
N2 C14 1.400(5) . ?
N2 C8 1.439(5) . ?
N2 C7 1.363(5) . ?
N6 C76 1.440(5) . ?
N6 C75 1.364(5) . ?
N6 C82 1.397(5) . ?
N3 C54 1.390(5) . ?
N3 C34 1.340(6) . ?
C95 C82 1.377(5) . ?
C95 C94 1.441(6) . ?
C76 C81 1.379(6) . ?
C76 C77 1.379(6) . ?
C96 C101 1.417(6) . ?
C96 C97 1.406(6) . ?
C122 C109 1.381(6) . ?
C122 C121 1.447(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(7) . ?
C11 C10 1.378(7) . ?
C6 C7 1.447(6) . ?
C6 C5 1.404(6) . ?
C6 C1 1.418(6) . ?
C88 C87 1.389(6) . ?
C88 C83 1.419(6) . ?
C88 C89 1.472(6) . ?
N4 C35 1.454(6) . ?
N4 C34 1.360(5) . ?
N4 C41 1.396(6) . ?
N8 C109 1.392(5) . ?
N8 C139 1.417(11) . ?
N8 C102 1.363(5) . ?
N8 C103 1.449(8) . ?
C75 C74 1.452(6) . ?
C59 C58 1.472(6) . ?
C59 C60 1.385(6) . ?
C27 C14 1.375(6) . ?
C27 C26 1.470(7) . ?
C27 C124 1.435(10) . ?
C74 C69 1.421(6) . ?
C74 C73 1.389(6) . ?
C69 C70 1.403(6) . ?
C82 C83 1.425(6) . ?
C115 C116 1.453(7) . ?
C115 C114 1.416(6) . ?
C115 C110 1.413(6) . ?
C109 C110 1.437(6) . ?
C15 C14 1.444(6) . ?
C15 C16 1.412(6) . ?
C15 C20 1.416(6) . ?
C87 H87 0.9500 . ?
C87 C86 1.368(6) . ?
C58 C57 1.332(17) . ?
C58 C143 1.33(2) . ?
C81 H81 0.9500 . ?
C81 C80 1.385(6) . ?
C84 H84 0.9500 . ?
C84 C83 1.419(6) . ?
C84 C85 1.363(6) . ?
C101 C100 1.400(6) . ?
C101 C102 1.451(6) . ?
C94 C89 1.414(6) . ?
C94 C93 1.401(6) . ?
C89 C90 1.405(6) . ?
C8 C9 1.374(6) . ?
C8 C13 1.388(6) . ?
C73 H73 0.9500 . ?
C73 C72 1.376(6) . ?
C93 H93 0.9500 . ?
C93 C92 1.371(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.387(6) . ?
C116 C121 1.428(6) . ?
C116 C117 1.406(7) . ?
C68 C134 1.471(14) . ?
C68 C66 1.487(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(6) . ?
C28 C29 1.399(6) . ?
C28 C33 1.422(6) . ?
C92 H92 0.9500 . ?
C92 C91 1.387(6) . ?
C26 C25 1.3900 . ?
C26 C21 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 C20 1.513(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.364(6) . ?
C32 C33 1.406(6) . ?
C55 C56 1.335(8) . ?
C55 C143 1.48(4) . ?
C55 H55 1.01(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.378(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.378(7) . ?
C114 H114 0.9500 . ?
C114 C113 1.359(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(6) . ?
C121 C120 1.392(6) . ?
C1 C2 1.397(6) . ?
C100 H100 0.9500 . ?
C100 C99 1.383(6) . ?
C79 H79 0.9500 . ?
C79 C78 1.392(7) . ?
C79 C80 1.367(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(6) . ?
C86 H86 0.9500 . ?
C139 C141 1.3900 . ?
C139 C140 1.3900 . ?
C141 H141 0.9500 . ?
C141 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C142 1.3900 . ?
C142 H142 0.9500 . ?
C142 C140 1.3900 . ?
C140 H140 0.9500 . ?
C78 H78 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.368(6) . ?
C80 H80 0.9500 . ?
C20 C19 1.417(6) . ?
C20 C125 1.499(13) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(7) . ?
C113 H113 0.9500 . ?
C113 C112 1.386(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(7) . ?
C18 C17 1.394(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.399(6) . ?
C35 C36 1.371(7) . ?
C35 C40 1.386(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(6) . ?
C30 C29 1.375(6) . ?
C134 C136 1.3900 . ?
C134 C133 1.3900 . ?
C136 H136 0.9500 . ?
C136 C138 1.3900 . ?
C138 H138 0.9500 . ?
C138 C137 1.3900 . ?
C137 H137 0.9500 . ?
C137 C135 1.3900 . ?
C135 C133 1.3900 . ?
C135 C61 1.506(11) . ?
C133 H133 0.9500 . ?
C31 H31 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.382(6) . ?
C111 C110 1.410(6) . ?
C54 C53 1.448(7) . ?
C54 C41 1.360(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.377(7) . ?
C29 H29 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.370(7) . ?
C51 C50 1.389(8) . ?
C91 H91 0.9500 . ?
C91 C90 1.371(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.410(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.379(6) . ?
C112 H112 0.9500 . ?
C10 H10 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.363(7) . ?
C34 C33 1.447(6) . ?
C13 H13 0.9500 . ?
C90 H90 0.9500 . ?
C71 H71 0.9500 . ?
C61 C62 1.506(10) . ?
C19 H19 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.405(7) . ?
C2 H2 0.9500 . ?
C02T N02Z 1.130(7) . ?
C02T C03H 1.459(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(7) . ?
C120 H120 0.9500 . ?
C120 C119 1.356(6) . ?
C117 H117 0.9500 . ?
C117 C118 1.370(7) . ?
C17 H17 0.9500 . ?
C53 C48 1.418(7) . ?
C41 C127 1.409(15) . ?
C41 C42 1.497(14) . ?
C50 H50 0.9500 . ?
C50 C49 1.377(9) . ?
C48 C49 1.409(8) . ?
C48 C126 1.540(11) . ?
C48 C47 1.462(11) . ?
C118 H118 0.9500 . ?
C118 C119 1.385(7) . ?
C49 H49 0.9500 . ?
C119 H119 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.369(7) . ?
C99 H99 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.387(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.365(8) . ?
C03H H03A 0.9800 . ?
C03H H03B 0.9800 . ?
C03H H03C 0.9800 . ?
C126 C127 1.3900 . ?
C126 C128 1.3900 . ?
C127 C130 1.3900 . ?
C130 H130 0.9500 . ?
C130 C131 1.3900 . ?
C131 H131 0.9500 . ?
C131 C129 1.3900 . ?
C129 H129 0.9500 . ?
C129 C128 1.3900 . ?
C128 H128 0.9500 . ?
C146 H146 0.9500 . ?
C146 C125 1.3900 . ?
C146 C132 1.3900 . ?
C125 C124 1.3900 . ?
C124 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C0 1.3900 . ?
C0 H0 0.9500 . ?
C0 C132 1.3900 . ?
C132 H132 0.9500 . ?
C39 H39 0.9500 . ?
C56 C57 1.52(2) . ?
C56 H56 0.86(6) . ?
C57 H57 0.99(7) . ?
C143 H143 1.13(12) . ?
C47 C42 1.3900 . ?
C47 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.407(10) . ?
C67 C62 1.401(10) . ?
C66 C65 1.401(12) . ?
C62 C63 1.407(12) . ?
C65 H65 0.9500 . ?
C65 C64 1.367(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.368(12) . ?
C64 H64 0.9500 . ?
C103 C104 1.396(10) . ?
C103 C108 1.374(11) . ?
C104 H104 0.9500 . ?
C104 C105 1.373(12) . ?
C108 H108 0.9500 . ?
C108 C107 1.411(12) . ?
C105 H105 0.9500 . ?
C105 C106 1.346(13) . ?
C106 H106 0.9500 . ?
C106 C107 1.425(12) . ?
C107 H107 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ir2 C68 29.04(11) . . ?
O4 Ir2 O3 58.42(10) . . ?
O4 Ir2 C68 29.38(12) . . ?
N5 Ir2 O3 100.32(11) . . ?
N5 Ir2 O4 84.36(12) . . ?
N5 Ir2 C68 92.57(13) . . ?
N7 Ir2 O3 84.49(12) . . ?
N7 Ir2 O4 100.90(12) . . ?
N7 Ir2 N5 174.27(13) . . ?
N7 Ir2 C68 93.14(13) . . ?
C96 Ir2 O3 111.21(14) . . ?
C96 Ir2 O4 169.23(13) . . ?
C96 Ir2 N5 95.46(15) . . ?
C96 Ir2 N7 79.80(15) . . ?
C96 Ir2 C68 140.17(15) . . ?
C69 Ir2 O3 159.23(15) . . ?
C69 Ir2 O4 101.27(15) . . ?
C69 Ir2 N5 80.28(15) . . ?
C69 Ir2 N7 96.34(15) . . ?
C69 Ir2 C96 89.28(17) . . ?
C69 Ir2 C68 130.54(16) . . ?
O1 Ir1 O2 86.69(11) . . ?
N1 Ir1 O1 84.71(12) . . ?
N1 Ir1 O2 101.91(12) . . ?
N1 Ir1 N3 173.34(14) . . ?
N3 Ir1 O1 101.84(13) . . ?
N3 Ir1 O2 79.84(13) . . ?
C28 Ir1 O1 177.69(14) . . ?
C28 Ir1 O2 94.22(14) . . ?
C28 Ir1 N1 93.03(15) . . ?
C28 Ir1 N3 80.41(16) . . ?
C1 Ir1 O1 86.77(14) . . ?
C1 Ir1 O2 173.06(14) . . ?
C1 Ir1 N1 79.82(15) . . ?
C1 Ir1 N3 99.22(16) . . ?
C1 Ir1 C28 92.39(17) . . ?
C55 S1 C58 90.9(4) . . ?
C59 O1 Ir1 126.7(3) . . ?
C56 S005 C58 91.6(5) . . ?
C61 O2 Ir1 125.9(3) . . ?
C68 O3 Ir2 89.3(2) . . ?
C68 O4 Ir2 92.9(3) . . ?
C95 N5 Ir2 140.7(3) . . ?
C75 N5 Ir2 112.2(3) . . ?
C75 N5 C95 107.0(3) . . ?
C122 N7 Ir2 139.3(3) . . ?
C102 N7 Ir2 112.7(3) . . ?
C102 N7 C122 106.7(3) . . ?
C27 N1 Ir1 140.3(3) . . ?
C7 N1 Ir1 112.5(3) . . ?
C7 N1 C27 107.2(3) . . ?
C14 N2 C8 128.2(3) . . ?
C7 N2 C14 107.4(3) . . ?
C7 N2 C8 123.8(3) . . ?
C75 N6 C76 124.8(3) . . ?
C75 N6 C82 107.4(3) . . ?
C82 N6 C76 127.8(3) . . ?
C54 N3 Ir1 139.3(3) . . ?
C34 N3 Ir1 110.2(3) . . ?
C34 N3 C54 105.6(4) . . ?
N5 C95 C94 130.0(4) . . ?
C82 C95 N5 108.9(3) . . ?
C82 C95 C94 121.1(4) . . ?
C81 C76 N6 120.0(4) . . ?
C81 C76 C77 121.4(4) . . ?
C77 C76 N6 118.6(4) . . ?
C101 C96 Ir2 116.6(3) . . ?
C97 C96 Ir2 126.9(3) . . ?
C97 C96 C101 116.5(4) . . ?
N7 C122 C121 129.6(4) . . ?
C109 C122 N7 109.3(4) . . ?
C109 C122 C121 121.0(4) . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.9(5) . . ?
C10 C11 H11 119.6 . . ?
C5 C6 C7 126.8(4) . . ?
C5 C6 C1 121.4(4) . . ?
C1 C6 C7 111.5(4) . . ?
C87 C88 C83 118.0(4) . . ?
C87 C88 C89 121.5(4) . . ?
C83 C88 C89 120.5(4) . . ?
C34 N4 C35 123.5(4) . . ?
C34 N4 C41 107.4(4) . . ?
C41 N4 C35 127.6(4) . . ?
C109 N8 C139 127.7(14) . . ?
C109 N8 C103 127.1(8) . . ?
C102 N8 C109 107.8(4) . . ?
C102 N8 C139 124.3(14) . . ?
C102 N8 C103 124.4(8) . . ?
N5 C75 N6 110.8(4) . . ?
N5 C75 C74 118.7(4) . . ?
N6 C75 C74 130.1(4) . . ?
O1 C59 C58 114.5(4) . . ?
O1 C59 C60 126.7(4) . . ?
C60 C59 C58 118.8(4) . . ?
N1 C27 C26 130.0(6) . . ?
N1 C27 C124 129.4(8) . . ?
C14 C27 N1 108.3(4) . . ?
C14 C27 C26 121.7(6) . . ?
C14 C27 C124 122.2(8) . . ?
C69 C74 C75 111.2(4) . . ?
C73 C74 C75 127.7(4) . . ?
C73 C74 C69 121.1(4) . . ?
C74 C69 Ir2 115.7(3) . . ?
C70 C69 Ir2 127.1(3) . . ?
C70 C69 C74 117.0(4) . . ?
N6 C82 C83 130.0(4) . . ?
C95 C82 N6 106.0(3) . . ?
C95 C82 C83 124.1(4) . . ?
C114 C115 C116 121.3(5) . . ?
C110 C115 C116 121.0(4) . . ?
C110 C115 C114 117.6(4) . . ?
C122 C109 N8 105.9(3) . . ?
C122 C109 C110 123.5(4) . . ?
N8 C109 C110 130.6(4) . . ?
C16 C15 C14 124.6(4) . . ?
C16 C15 C20 119.7(4) . . ?
C20 C15 C14 115.6(4) . . ?
C88 C87 H87 118.9 . . ?
C86 C87 C88 122.2(4) . . ?
C86 C87 H87 118.9 . . ?
C59 C58 S1 117.5(4) . . ?
C59 C58 S005 124.7(4) . . ?
C57 C58 S1 111.4(10) . . ?
C57 C58 C59 130.8(10) . . ?
C143 C58 S005 107.2(16) . . ?
C143 C58 C59 127.9(16) . . ?
C76 C81 H81 120.6 . . ?
C76 C81 C80 118.8(4) . . ?
C80 C81 H81 120.6 . . ?
N2 C14 C15 130.4(4) . . ?
C27 C14 N2 106.6(4) . . ?
C27 C14 C15 122.9(4) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C85 C84 C83 120.7(4) . . ?
C96 C101 C102 111.1(4) . . ?
C100 C101 C96 122.1(4) . . ?
C100 C101 C102 126.8(4) . . ?
C88 C83 C82 116.3(4) . . ?
C84 C83 C88 118.6(4) . . ?
C84 C83 C82 125.1(4) . . ?
C89 C94 C95 117.1(4) . . ?
C93 C94 C95 123.2(4) . . ?
C93 C94 C89 119.8(4) . . ?
C94 C89 C88 121.0(4) . . ?
C90 C89 C88 121.2(4) . . ?
C90 C89 C94 117.8(4) . . ?
C9 C8 N2 118.6(4) . . ?
C9 C8 C13 121.8(4) . . ?
C13 C8 N2 119.4(4) . . ?
N1 C7 N2 110.4(3) . . ?
N1 C7 C6 118.1(4) . . ?
N2 C7 C6 131.0(4) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 C74 119.7(4) . . ?
C72 C73 H73 120.1 . . ?
C94 C93 H93 119.6 . . ?
C92 C93 C94 120.8(4) . . ?
C92 C93 H93 119.6 . . ?
C96 C97 H97 119.3 . . ?
C98 C97 C96 121.5(4) . . ?
C98 C97 H97 119.3 . . ?
C121 C116 C115 121.4(4) . . ?
C117 C116 C115 122.2(4) . . ?
C117 C116 C121 116.3(4) . . ?
O3 C68 Ir2 61.6(2) . . ?
O3 C68 O4 119.4(4) . . ?
O3 C68 C134 122.0(8) . . ?
O3 C68 C66 122.0(6) . . ?
O4 C68 Ir2 57.7(2) . . ?
O4 C68 C134 118.6(8) . . ?
O4 C68 C66 118.5(6) . . ?
C134 C68 Ir2 175.6(8) . . ?
C66 C68 Ir2 175.4(7) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5 120.4 . . ?
C29 C28 Ir1 127.6(3) . . ?
C29 C28 C33 116.6(4) . . ?
C33 C28 Ir1 115.8(3) . . ?
C93 C92 H92 120.1 . . ?
C93 C92 C91 119.8(4) . . ?
C91 C92 H92 120.1 . . ?
C25 C26 C27 122.7(7) . . ?
C25 C26 C21 120.0 . . ?
C21 C26 C27 116.7(7) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C26 C21 C20 118.0(6) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C20 120.6(6) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
S1 C55 H55 118(3) . . ?
C56 C55 S1 118.1(5) . . ?
C56 C55 C143 102.2(9) . . ?
C56 C55 H55 124(3) . . ?
C143 C55 H55 134(3) . . ?
C76 C77 H77 120.5 . . ?
C78 C77 C76 119.0(5) . . ?
C78 C77 H77 120.5 . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.5(4) . . ?
C86 C85 H85 119.8 . . ?
C115 C114 H114 119.1 . . ?
C113 C114 C115 121.9(5) . . ?
C113 C114 H114 119.1 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C116 C121 C122 116.1(4) . . ?
C120 C121 C122 123.3(4) . . ?
C120 C121 C116 120.5(4) . . ?
C6 C1 Ir1 115.3(3) . . ?
C2 C1 Ir1 127.1(3) . . ?
C2 C1 C6 117.1(4) . . ?
C101 C100 H100 120.2 . . ?
C99 C100 C101 119.6(4) . . ?
C99 C100 H100 120.2 . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C80 C79 C78 119.7(5) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(4) . . ?
C10 C9 H9 120.4 . . ?
C87 C86 C85 119.9(4) . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C141 C139 N8 125.3(17) . . ?
C141 C139 C140 120.0 . . ?
C140 C139 N8 114.7(17) . . ?
C139 C141 H141 120.0 . . ?
C139 C141 C145 120.0 . . ?
C145 C141 H141 120.0 . . ?
C141 C145 H145 120.0 . . ?
C144 C145 C141 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C145 C144 C142 120.0 . . ?
C142 C144 H144 120.0 . . ?
C144 C142 H142 120.0 . . ?
C144 C142 C140 120.0 . . ?
C140 C142 H142 120.0 . . ?
C139 C140 H140 120.0 . . ?
C142 C140 C139 120.0 . . ?
C142 C140 H140 120.0 . . ?
C77 C78 C79 120.3(5) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
N7 C102 N8 110.2(4) . . ?
N7 C102 C101 118.0(4) . . ?
N8 C102 C101 131.7(4) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 C81 120.8(5) . . ?
C79 C80 H80 119.6 . . ?
C15 C20 C21 121.8(5) . . ?
C15 C20 C19 117.5(4) . . ?
C15 C20 C125 120.9(7) . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 C125 120.6(7) . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C114 C113 H113 119.7 . . ?
C114 C113 C112 120.5(5) . . ?
C112 C113 H113 119.7 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C97 C98 H98 119.6 . . ?
C97 C98 C99 120.7(4) . . ?
C99 C98 H98 119.6 . . ?
C36 C35 N4 118.7(5) . . ?
C36 C35 C40 121.9(5) . . ?
C40 C35 N4 119.4(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(4) . . ?
C136 C134 C68 118.8(11) . . ?
C136 C134 C133 120.0 . . ?
C133 C134 C68 121.1(11) . . ?
C134 C136 H136 120.0 . . ?
C138 C136 C134 120.0 . . ?
C138 C136 H136 120.0 . . ?
C136 C138 H138 120.0 . . ?
C136 C138 C137 120.0 . . ?
C137 C138 H138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C135 C137 C138 120.0 . . ?
C135 C137 H137 120.0 . . ?
C137 C135 C61 120.0(12) . . ?
C133 C135 C137 120.0 . . ?
C133 C135 C61 120.0(12) . . ?
C134 C133 H133 120.0 . . ?
C135 C133 C134 120.0 . . ?
C135 C133 H133 120.0 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C112 C111 H111 119.6 . . ?
C112 C111 C110 120.7(5) . . ?
C110 C111 H111 119.6 . . ?
N3 C54 C53 129.1(5) . . ?
C41 C54 N3 110.2(4) . . ?
C41 C54 C53 120.7(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C52 C51 H51 119.7 . . ?
C52 C51 C50 120.6(6) . . ?
C50 C51 H51 119.7 . . ?
C92 C91 H91 119.7 . . ?
C90 C91 C92 120.6(4) . . ?
C90 C91 H91 119.7 . . ?
C59 C60 H60 116.7 . . ?
C59 C60 C61 126.7(5) . . ?
C61 C60 H60 116.7 . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.6(4) . . ?
C71 C70 H70 119.7 . . ?
C113 C112 H112 120.1 . . ?
C111 C112 C113 119.8(5) . . ?
C111 C112 H112 120.1 . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C73 C72 H72 119.9 . . ?
C71 C72 C73 120.2(5) . . ?
C71 C72 H72 119.9 . . ?
N3 C34 N4 110.9(4) . . ?
N3 C34 C33 119.1(4) . . ?
N4 C34 C33 130.1(4) . . ?
C8 C13 C12 118.1(4) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C115 C110 C109 116.2(4) . . ?
C111 C110 C115 119.4(4) . . ?
C111 C110 C109 124.4(4) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 C89 121.3(4) . . ?
C91 C90 H90 119.4 . . ?
C70 C71 H71 119.3 . . ?
C72 C71 C70 121.5(4) . . ?
C72 C71 H71 119.3 . . ?
O2 C61 C135 112.4(9) . . ?
O2 C61 C60 127.2(4) . . ?
O2 C61 C62 117.1(7) . . ?
C60 C61 C135 120.3(9) . . ?
C60 C61 C62 115.6(7) . . ?
C28 C33 C34 111.3(4) . . ?
C32 C33 C28 121.1(4) . . ?
C32 C33 C34 127.6(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(5) . . ?
C53 C52 H52 120.0 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 H2 119.4 . . ?
N02Z C02T C03H 178.8(7) . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.7(5) . . ?
C37 C36 H36 120.7 . . ?
C121 C120 H120 119.6 . . ?
C119 C120 C121 120.7(4) . . ?
C119 C120 H120 119.6 . . ?
C116 C117 H117 119.1 . . ?
C118 C117 C116 121.8(5) . . ?
C118 C117 H117 119.1 . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C52 C53 C54 123.0(4) . . ?
C52 C53 C48 120.5(5) . . ?
C48 C53 C54 116.4(5) . . ?
N4 C41 C127 128.6(10) . . ?
N4 C41 C42 129.9(9) . . ?
C54 C41 N4 105.8(4) . . ?
C54 C41 C127 125.1(9) . . ?
C54 C41 C42 123.8(9) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0(6) . . ?
C49 C50 H50 120.0 . . ?
C53 C48 C126 120.0(10) . . ?
C53 C48 C47 121.3(11) . . ?
C49 C48 C53 117.1(6) . . ?
C49 C48 C126 122.2(10) . . ?
C49 C48 C47 121.5(11) . . ?
C117 C118 H118 119.8 . . ?
C117 C118 C119 120.3(5) . . ?
C119 C118 H118 119.8 . . ?
C50 C49 C48 121.6(6) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C120 C119 C118 120.2(5) . . ?
C120 C119 H119 119.9 . . ?
C118 C119 H119 119.9 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C100 C99 C98 119.6(4) . . ?
C100 C99 H99 120.2 . . ?
C98 C99 H99 120.2 . . ?
C35 C40 H40 121.0 . . ?
C35 C40 C39 118.1(5) . . ?
C39 C40 H40 121.0 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C02T C03H H03A 109.5 . . ?
C02T C03H H03B 109.5 . . ?
C02T C03H H03C 109.5 . . ?
H03A C03H H03B 109.5 . . ?
H03A C03H H03C 109.5 . . ?
H03B C03H H03C 109.5 . . ?
C127 C126 C48 118.4(13) . . ?
C127 C126 C128 120.0 . . ?
C128 C126 C48 121.4(13) . . ?
C126 C127 C41 116.9(13) . . ?
C130 C127 C41 122.4(12) . . ?
C130 C127 C126 120.0 . . ?
C127 C130 H130 120.0 . . ?
C127 C130 C131 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 H131 120.0 . . ?
C129 C131 C130 120.0 . . ?
C129 C131 H131 120.0 . . ?
C131 C129 H129 120.0 . . ?
C128 C129 C131 120.0 . . ?
C128 C129 H129 120.0 . . ?
C126 C128 H128 120.0 . . ?
C129 C128 C126 120.0 . . ?
C129 C128 H128 120.0 . . ?
C125 C146 H146 120.0 . . ?
C125 C146 C132 120.0 . . ?
C132 C146 H146 120.0 . . ?
C146 C125 C20 119.2(8) . . ?
C124 C125 C20 120.1(9) . . ?
C124 C125 C146 120.0 . . ?
C125 C124 C27 117.5(10) . . ?
C123 C124 C27 122.1(11) . . ?
C123 C124 C125 120.0 . . ?
C124 C123 H123 120.0 . . ?
C124 C123 C0 120.0 . . ?
C0 C123 H123 120.0 . . ?
C123 C0 H0 120.0 . . ?
C132 C0 C123 120.0 . . ?
C132 C0 H0 120.0 . . ?
C146 C132 H132 120.0 . . ?
C0 C132 C146 120.0 . . ?
C0 C132 H132 120.0 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.6(6) . . ?
C38 C39 H39 119.7 . . ?
S005 C56 H56 115(4) . . ?
C55 C56 S005 121.3(6) . . ?
C55 C56 C57 105.4(8) . . ?
C55 C56 H56 123(4) . . ?
C57 C56 H56 132(4) . . ?
C58 C57 C56 113.1(14) . . ?
C58 C57 H57 128(5) . . ?
C56 C57 H57 119(5) . . ?
C58 C143 C55 117(2) . . ?
C58 C143 H143 124(7) . . ?
C55 C143 H143 117(7) . . ?
C42 C47 C48 121.6(15) . . ?
C42 C47 C46 120.0 . . ?
C46 C47 C48 117.8(14) . . ?
C47 C42 C41 114.0(12) . . ?
C47 C42 C43 120.0 . . ?
C43 C42 C41 125.9(12) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C66 C67 H67 120.4 . . ?
C62 C67 H67 120.4 . . ?
C62 C67 C66 119.1(8) . . ?
C67 C66 C68 120.0(10) . . ?
C65 C66 C68 119.4(10) . . ?
C65 C66 C67 120.5(7) . . ?
C67 C62 C61 118.3(11) . . ?
C67 C62 C63 118.7(8) . . ?
C63 C62 C61 123.0(10) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 C66 119.4(8) . . ?
C64 C65 H65 120.3 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.0(8) . . ?
C64 C63 H63 119.5 . . ?
C65 C64 C63 121.1(9) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C104 C103 N8 122.0(11) . . ?
C108 C103 N8 115.6(11) . . ?
C108 C103 C104 122.4(7) . . ?
C103 C104 H104 120.8 . . ?
C105 C104 C103 118.3(9) . . ?
C105 C104 H104 120.8 . . ?
C103 C108 H108 120.7 . . ?
C103 C108 C107 118.7(9) . . ?
C107 C108 H108 120.7 . . ?
C104 C105 H105 119.2 . . ?
C106 C105 C104 121.6(9) . . ?
C106 C105 H105 119.2 . . ?
C105 C106 H106 119.5 . . ?
C105 C106 C107 121.0(9) . . ?
C107 C106 H106 119.5 . . ?
C108 C107 C106 118.1(9) . . ?
C108 C107 H107 121.0 . . ?
C106 C107 H107 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir2 O3 C68 O4 -0.5(4) . . . . ?
Ir2 O3 C68 C134 177.1(12) . . . . ?
Ir2 O3 C68 C66 -176.8(9) . . . . ?
Ir2 O4 C68 O3 0.5(4) . . . . ?
Ir2 O4 C68 C134 -177.1(12) . . . . ?
Ir2 O4 C68 C66 176.9(9) . . . . ?
Ir2 N5 C95 C82 174.9(3) . . . . ?
Ir2 N5 C95 C94 -7.1(7) . . . . ?
Ir2 N5 C75 N6 -176.4(3) . . . . ?
Ir2 N5 C75 C74 10.6(5) . . . . ?
Ir2 N7 C122 C109 163.3(3) . . . . ?
Ir2 N7 C122 C121 -20.2(7) . . . . ?
Ir2 N7 C102 N8 -169.0(3) . . . . ?
Ir2 N7 C102 C101 12.8(5) . . . . ?
Ir2 C96 C101 C100 176.0(3) . . . . ?
Ir2 C96 C101 C102 -5.4(5) . . . . ?
Ir2 C96 C97 C98 -176.9(3) . . . . ?
Ir2 C69 C70 C71 -174.5(4) . . . . ?
Ir1 O1 C59 C58 -178.0(3) . . . . ?
Ir1 O1 C59 C60 2.7(6) . . . . ?
Ir1 O2 C61 C135 -171.8(9) . . . . ?
Ir1 O2 C61 C60 4.2(7) . . . . ?
Ir1 O2 C61 C62 -179.3(7) . . . . ?
Ir1 N1 C27 C14 -174.9(3) . . . . ?
Ir1 N1 C27 C26 7.1(10) . . . . ?
Ir1 N1 C27 C124 9.0(14) . . . . ?
Ir1 N1 C7 N2 175.8(3) . . . . ?
Ir1 N1 C7 C6 -11.1(5) . . . . ?
Ir1 N3 C54 C53 33.1(8) . . . . ?
Ir1 N3 C54 C41 -147.9(4) . . . . ?
Ir1 N3 C34 N4 159.0(3) . . . . ?
Ir1 N3 C34 C33 -19.6(5) . . . . ?
Ir1 C28 C29 C30 179.7(3) . . . . ?
Ir1 C28 C33 C32 -179.6(3) . . . . ?
Ir1 C28 C33 C34 2.2(5) . . . . ?
Ir1 C1 C2 C3 170.7(4) . . . . ?
S1 C58 C57 C56 -9.8(16) . . . . ?
S1 C55 C56 C57 -7.9(11) . . . . ?
O1 C59 C58 S1 3.6(6) . . . . ?
O1 C59 C58 S005 -169.4(4) . . . . ?
O1 C59 C58 C57 177.5(12) . . . . ?
O1 C59 C58 C143 4(3) . . . . ?
O1 C59 C60 C61 0.7(8) . . . . ?
S005 C58 C143 C55 -5(4) . . . . ?
O2 C61 C62 C67 -15.7(11) . . . . ?
O2 C61 C62 C63 162.3(10) . . . . ?
O3 C68 C134 C136 -178.4(8) . . . . ?
O3 C68 C134 C133 -1.4(14) . . . . ?
O3 C68 C66 C67 -16.2(13) . . . . ?
O3 C68 C66 C65 163.6(9) . . . . ?
O4 C68 C134 C136 -0.8(19) . . . . ?
O4 C68 C134 C133 176.2(7) . . . . ?
O4 C68 C66 C67 167.4(7) . . . . ?
O4 C68 C66 C65 -12.7(17) . . . . ?
N5 C95 C82 N6 0.7(5) . . . . ?
N5 C95 C82 C83 179.5(4) . . . . ?
N5 C95 C94 C89 179.8(4) . . . . ?
N5 C95 C94 C93 -0.7(7) . . . . ?
N5 C75 C74 C69 -1.0(6) . . . . ?
N5 C75 C74 C73 175.7(4) . . . . ?
N7 C122 C109 N8 3.0(4) . . . . ?
N7 C122 C109 C110 -175.4(4) . . . . ?
N7 C122 C121 C116 173.9(4) . . . . ?
N7 C122 C121 C120 -10.1(7) . . . . ?
N1 C27 C14 N2 -2.2(5) . . . . ?
N1 C27 C14 C15 -179.8(4) . . . . ?
N1 C27 C26 C25 4.8(12) . . . . ?
N1 C27 C26 C21 -167.0(4) . . . . ?
N1 C27 C124 C125 -177.6(5) . . . . ?
N1 C27 C124 C123 9.4(17) . . . . ?
N2 C8 C9 C10 -175.0(4) . . . . ?
N2 C8 C13 C12 176.2(4) . . . . ?
N6 C76 C81 C80 178.9(4) . . . . ?
N6 C76 C77 C78 -178.6(4) . . . . ?
N6 C75 C74 C69 -172.4(4) . . . . ?
N6 C75 C74 C73 4.2(8) . . . . ?
N6 C82 C83 C88 178.3(4) . . . . ?
N6 C82 C83 C84 0.8(7) . . . . ?
N3 C54 C53 C52 12.9(8) . . . . ?
N3 C54 C53 C48 -170.7(5) . . . . ?
N3 C54 C41 N4 -3.6(6) . . . . ?
N3 C54 C41 C127 -176.9(13) . . . . ?
N3 C54 C41 C42 168.7(12) . . . . ?
N3 C34 C33 C28 12.2(6) . . . . ?
N3 C34 C33 C32 -165.8(5) . . . . ?
C95 N5 C75 N6 0.7(5) . . . . ?
C95 N5 C75 C74 -172.3(4) . . . . ?
C95 C82 C83 C88 -0.2(6) . . . . ?
C95 C82 C83 C84 -177.7(4) . . . . ?
C95 C94 C89 C88 2.6(6) . . . . ?
C95 C94 C89 C90 -179.5(4) . . . . ?
C95 C94 C93 C92 178.6(4) . . . . ?
C76 N6 C75 N5 179.4(4) . . . . ?
C76 N6 C75 C74 -8.6(7) . . . . ?
C76 N6 C82 C95 -180.0(4) . . . . ?
C76 N6 C82 C83 1.3(7) . . . . ?
C76 C81 C80 C79 -0.3(7) . . . . ?
C76 C77 C78 C79 -0.4(7) . . . . ?
C96 C101 C100 C99 1.6(7) . . . . ?
C96 C101 C102 N7 -5.3(5) . . . . ?
C96 C101 C102 N8 177.0(4) . . . . ?
C96 C97 C98 C99 0.6(7) . . . . ?
C122 N7 C102 N8 1.2(5) . . . . ?
C122 N7 C102 C101 -177.0(4) . . . . ?
C122 C109 C110 C115 0.6(6) . . . . ?
C122 C109 C110 C111 179.9(4) . . . . ?
C122 C121 C120 C119 -179.3(4) . . . . ?
C11 C12 C13 C8 -0.3(8) . . . . ?
C6 C5 C4 C3 -1.5(7) . . . . ?
C6 C1 C2 C3 -1.5(7) . . . . ?
C88 C87 C86 C85 -0.5(8) . . . . ?
C88 C89 C90 C91 178.6(5) . . . . ?
N4 C35 C36 C37 -178.4(4) . . . . ?
N4 C35 C40 C39 178.8(5) . . . . ?
N4 C34 C33 C28 -166.0(5) . . . . ?
N4 C34 C33 C32 16.0(8) . . . . ?
N4 C41 C127 C126 173.0(7) . . . . ?
N4 C41 C127 C130 3(2) . . . . ?
N4 C41 C42 C47 170.8(7) . . . . ?
N4 C41 C42 C43 -5(2) . . . . ?
N8 C109 C110 C115 -177.4(4) . . . . ?
N8 C109 C110 C111 2.0(7) . . . . ?
N8 C139 C141 C145 -179(3) . . . . ?
N8 C139 C140 C142 179(2) . . . . ?
N8 C103 C104 C105 -179.0(15) . . . . ?
N8 C103 C108 C107 179.7(13) . . . . ?
C75 N5 C95 C82 -0.9(5) . . . . ?
C75 N5 C95 C94 177.1(4) . . . . ?
C75 N6 C76 C81 -88.3(5) . . . . ?
C75 N6 C76 C77 91.3(5) . . . . ?
C75 N6 C82 C95 -0.3(5) . . . . ?
C75 N6 C82 C83 -179.0(4) . . . . ?
C75 C74 C69 Ir2 -9.8(5) . . . . ?
C75 C74 C69 C70 175.2(4) . . . . ?
C75 C74 C73 C72 -174.1(5) . . . . ?
C59 C58 C57 C56 176.0(6) . . . . ?
C59 C58 C143 C55 180.0(16) . . . . ?
C59 C60 C61 O2 -4.6(8) . . . . ?
C59 C60 C61 C135 171.1(10) . . . . ?
C59 C60 C61 C62 178.8(8) . . . . ?
C27 N1 C7 N2 -2.8(5) . . . . ?
C27 N1 C7 C6 170.2(4) . . . . ?
C27 C26 C25 C24 -171.5(11) . . . . ?
C27 C26 C21 C22 172.0(10) . . . . ?
C27 C26 C21 C20 -21.5(6) . . . . ?
C27 C124 C123 C0 172.9(17) . . . . ?
C74 C69 C70 C71 -0.3(7) . . . . ?
C74 C73 C72 C71 -0.9(8) . . . . ?
C69 C74 C73 C72 2.3(7) . . . . ?
C69 C70 C71 C72 1.6(8) . . . . ?
C82 N6 C76 C81 91.3(5) . . . . ?
C82 N6 C76 C77 -89.0(5) . . . . ?
C82 N6 C75 N5 -0.3(5) . . . . ?
C82 N6 C75 C74 171.7(4) . . . . ?
C82 C95 C94 C89 -2.5(6) . . . . ?
C82 C95 C94 C93 177.1(4) . . . . ?
C115 C116 C121 C122 4.4(6) . . . . ?
C115 C116 C121 C120 -171.7(4) . . . . ?
C115 C116 C117 C118 174.1(5) . . . . ?
C115 C114 C113 C112 0.3(8) . . . . ?
C109 C122 C121 C116 -10.0(6) . . . . ?
C109 C122 C121 C120 166.0(4) . . . . ?
C109 N8 C139 C141 87(2) . . . . ?
C109 N8 C139 C140 -92.1(14) . . . . ?
C109 N8 C102 N7 0.7(5) . . . . ?
C109 N8 C102 C101 178.6(4) . . . . ?
C109 N8 C103 C104 -95.8(11) . . . . ?
C109 N8 C103 C108 83.4(12) . . . . ?
C15 C16 C17 C18 -1.8(8) . . . . ?
C15 C20 C19 C18 -1.9(8) . . . . ?
C15 C20 C125 C146 165.3(7) . . . . ?
C15 C20 C125 C124 -5.5(9) . . . . ?
C87 C88 C83 C82 -178.3(4) . . . . ?
C87 C88 C83 C84 -0.6(6) . . . . ?
C87 C88 C89 C94 177.0(4) . . . . ?
C87 C88 C89 C90 -0.9(7) . . . . ?
C58 S1 C55 C56 2.7(6) . . . . ?
C58 S005 C56 C55 -6.4(7) . . . . ?
C58 C59 C60 C61 -178.5(4) . . . . ?
C81 C76 C77 C78 1.1(7) . . . . ?
C14 N2 C8 C9 -90.5(5) . . . . ?
C14 N2 C8 C13 93.2(5) . . . . ?
C14 N2 C7 N1 1.5(5) . . . . ?
C14 N2 C7 C6 -170.4(4) . . . . ?
C14 C27 C26 C25 -173.0(4) . . . . ?
C14 C27 C26 C21 15.3(10) . . . . ?
C14 C27 C124 C125 6.9(15) . . . . ?
C14 C27 C124 C123 -166.1(5) . . . . ?
C14 C15 C16 C17 -175.3(5) . . . . ?
C14 C15 C20 C21 -2.7(8) . . . . ?
C14 C15 C20 C19 177.5(4) . . . . ?
C14 C15 C20 C125 8.7(10) . . . . ?
C84 C85 C86 C87 -0.4(8) . . . . ?
C101 C96 C97 C98 1.4(6) . . . . ?
C101 C100 C99 C98 0.4(7) . . . . ?
C83 C88 C87 C86 1.0(7) . . . . ?
C83 C88 C89 C94 -1.5(6) . . . . ?
C83 C88 C89 C90 -179.4(4) . . . . ?
C83 C84 C85 C86 0.8(7) . . . . ?
C94 C95 C82 N6 -177.5(4) . . . . ?
C94 C95 C82 C83 1.3(6) . . . . ?
C94 C89 C90 C91 0.7(7) . . . . ?
C94 C93 C92 C91 1.1(7) . . . . ?
C89 C88 C87 C86 -177.5(4) . . . . ?
C89 C88 C83 C82 0.3(6) . . . . ?
C89 C88 C83 C84 177.9(4) . . . . ?
C89 C94 C93 C92 -1.9(7) . . . . ?
C8 N2 C14 C27 171.7(4) . . . . ?
C8 N2 C14 C15 -11.0(7) . . . . ?
C8 N2 C7 N1 -170.2(4) . . . . ?
C8 N2 C7 C6 18.0(7) . . . . ?
C8 C9 C10 C11 -2.2(8) . . . . ?
C7 N1 C27 C14 3.2(5) . . . . ?
C7 N1 C27 C26 -174.8(8) . . . . ?
C7 N1 C27 C124 -172.9(13) . . . . ?
C7 N2 C14 C27 0.5(5) . . . . ?
C7 N2 C14 C15 177.9(4) . . . . ?
C7 N2 C8 C9 79.3(5) . . . . ?
C7 N2 C8 C13 -97.0(5) . . . . ?
C7 C6 C5 C4 174.8(4) . . . . ?
C7 C6 C1 Ir1 12.7(5) . . . . ?
C7 C6 C1 C2 -174.1(4) . . . . ?
C73 C74 C69 Ir2 173.3(3) . . . . ?
C73 C74 C69 C70 -1.7(7) . . . . ?
C73 C72 C71 C70 -1.0(9) . . . . ?
C93 C94 C89 C88 -177.0(4) . . . . ?
C93 C94 C89 C90 1.0(6) . . . . ?
C93 C92 C91 C90 0.6(8) . . . . ?
C97 C96 C101 C100 -2.5(6) . . . . ?
C97 C96 C101 C102 176.2(4) . . . . ?
C97 C98 C99 C100 -1.5(7) . . . . ?
C116 C115 C114 C113 -175.6(4) . . . . ?
C116 C115 C110 C109 -6.3(6) . . . . ?
C116 C115 C110 C111 174.4(4) . . . . ?
C116 C121 C120 C119 -3.5(7) . . . . ?
C116 C117 C118 C119 -1.4(9) . . . . ?
C68 C134 C136 C138 177.0(18) . . . . ?
C68 C134 C133 C135 -177.0(18) . . . . ?
C68 C66 C65 C64 -179.6(11) . . . . ?
C5 C6 C7 N1 -175.5(4) . . . . ?
C5 C6 C7 N2 -4.1(7) . . . . ?
C5 C6 C1 Ir1 -172.0(3) . . . . ?
C5 C6 C1 C2 1.1(6) . . . . ?
C5 C4 C3 C2 1.1(8) . . . . ?
C92 C91 C90 C89 -1.5(8) . . . . ?
C26 C27 C14 N2 176.0(7) . . . . ?
C26 C27 C14 C15 -1.6(9) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C21 C20 C15 16.3(7) . . . . ?
C26 C21 C20 C19 -163.9(5) . . . . ?
C25 C26 C21 C22 0.0 . . . . ?
C25 C26 C21 C20 166.5(7) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C23 C22 C21 C20 -166.1(8) . . . . ?
C22 C21 C20 C15 -177.3(5) . . . . ?
C22 C21 C20 C19 2.5(10) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C21 C20 C19 C18 178.3(7) . . . . ?
C55 S1 C58 C59 179.6(4) . . . . ?
C55 S1 C58 C57 4.5(11) . . . . ?
C55 C56 C57 C58 11.1(16) . . . . ?
C77 C76 C81 C80 -0.8(7) . . . . ?
C85 C84 C83 C88 -0.2(6) . . . . ?
C85 C84 C83 C82 177.2(4) . . . . ?
C114 C115 C116 C121 -179.1(4) . . . . ?
C114 C115 C116 C117 4.7(7) . . . . ?
C114 C115 C110 C109 176.5(4) . . . . ?
C114 C115 C110 C111 -2.9(6) . . . . ?
C114 C113 C112 C111 -1.1(8) . . . . ?
C12 C11 C10 C9 2.0(8) . . . . ?
C121 C122 C109 N8 -173.8(4) . . . . ?
C121 C122 C109 C110 7.9(6) . . . . ?
C121 C116 C117 C118 -2.3(8) . . . . ?
C121 C120 C119 C118 -0.3(8) . . . . ?
C1 C6 C7 N1 -0.6(5) . . . . ?
C1 C6 C7 N2 170.8(4) . . . . ?
C1 C6 C5 C4 0.4(7) . . . . ?
C100 C101 C102 N7 173.3(4) . . . . ?
C100 C101 C102 N8 -4.5(8) . . . . ?
C9 C8 C13 C12 0.0(7) . . . . ?
C139 N8 C109 C122 -177.2(15) . . . . ?
C139 N8 C109 C110 1.1(16) . . . . ?
C139 N8 C102 N7 175.8(14) . . . . ?
C139 N8 C102 C101 -6.3(15) . . . . ?
C139 C141 C145 C144 0.0 . . . . ?
C141 C139 C140 C142 0.0 . . . . ?
C141 C145 C144 C142 0.0 . . . . ?
C145 C144 C142 C140 0.0 . . . . ?
C144 C142 C140 C139 0.0 . . . . ?
C140 C139 C141 C145 0.0 . . . . ?
C78 C79 C80 C81 1.0(7) . . . . ?
C16 C15 C14 N2 -4.8(8) . . . . ?
C16 C15 C14 C27 172.1(4) . . . . ?
C16 C15 C20 C21 -179.4(6) . . . . ?
C16 C15 C20 C19 0.8(7) . . . . ?
C16 C15 C20 C125 -168.1(9) . . . . ?
C102 N7 C122 C109 -2.6(5) . . . . ?
C102 N7 C122 C121 173.8(4) . . . . ?
C102 N8 C109 C122 -2.2(4) . . . . ?
C102 N8 C109 C110 176.0(4) . . . . ?
C102 N8 C139 C141 -87.5(19) . . . . ?
C102 N8 C139 C140 93.8(15) . . . . ?
C102 N8 C103 C104 94.5(12) . . . . ?
C102 N8 C103 C108 -86.2(11) . . . . ?
C102 C101 C100 C99 -176.8(4) . . . . ?
C80 C79 C78 C77 -0.6(7) . . . . ?
C20 C15 C14 N2 178.6(4) . . . . ?
C20 C15 C14 C27 -4.5(6) . . . . ?
C20 C15 C16 C17 1.1(7) . . . . ?
C20 C125 C124 C27 -2.5(10) . . . . ?
C20 C125 C124 C123 170.7(12) . . . . ?
C4 C3 C2 C1 0.4(8) . . . . ?
C35 N4 C34 N3 -168.1(5) . . . . ?
C35 N4 C34 C33 10.2(8) . . . . ?
C35 N4 C41 C54 169.3(5) . . . . ?
C35 N4 C41 C127 -17.7(15) . . . . ?
C35 N4 C41 C42 -2.4(15) . . . . ?
C35 C36 C37 C38 0.0(7) . . . . ?
C35 C40 C39 C38 -0.8(9) . . . . ?
C134 C136 C138 C137 0.0 . . . . ?
C136 C134 C133 C135 0.0 . . . . ?
C136 C138 C137 C135 0.0 . . . . ?
C138 C137 C135 C133 0.0 . . . . ?
C138 C137 C135 C61 178.2(15) . . . . ?
C137 C135 C133 C134 0.0 . . . . ?
C137 C135 C61 O2 145.9(10) . . . . ?
C137 C135 C61 C60 -30.4(17) . . . . ?
C133 C134 C136 C138 0.0 . . . . ?
C133 C135 C61 O2 -35.9(10) . . . . ?
C133 C135 C61 C60 147.9(8) . . . . ?
C31 C32 C33 C28 -1.1(7) . . . . ?
C31 C32 C33 C34 176.7(5) . . . . ?
C31 C30 C29 C28 0.8(7) . . . . ?
C54 N3 C34 N4 -1.4(5) . . . . ?
C54 N3 C34 C33 -179.9(4) . . . . ?
C54 C53 C48 C49 179.6(5) . . . . ?
C54 C53 C48 C126 -9.7(12) . . . . ?
C54 C53 C48 C47 2.4(14) . . . . ?
C54 C41 C127 C126 -15.2(13) . . . . ?
C54 C41 C127 C130 174.3(7) . . . . ?
C54 C41 C42 C47 0.5(12) . . . . ?
C54 C41 C42 C43 -175.8(8) . . . . ?
C29 C28 C33 C32 -0.3(6) . . . . ?
C29 C28 C33 C34 -178.5(4) . . . . ?
C29 C30 C31 C32 -2.3(7) . . . . ?
C51 C52 C53 C54 178.6(5) . . . . ?
C51 C52 C53 C48 2.4(8) . . . . ?
C51 C50 C49 C48 1.6(9) . . . . ?
C60 C59 C58 S1 -177.1(4) . . . . ?
C60 C59 C58 S005 10.0(7) . . . . ?
C60 C59 C58 C57 -3.1(14) . . . . ?
C60 C59 C58 C143 -176(3) . . . . ?
C60 C61 C62 C67 161.2(8) . . . . ?
C60 C61 C62 C63 -20.7(15) . . . . ?
C112 C111 C110 C115 2.3(7) . . . . ?
C112 C111 C110 C109 -177.1(4) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C34 N3 C54 C53 -175.9(5) . . . . ?
C34 N3 C54 C41 3.1(6) . . . . ?
C34 N4 C35 C36 78.4(7) . . . . ?
C34 N4 C35 C40 -99.8(6) . . . . ?
C34 N4 C41 C54 2.7(6) . . . . ?
C34 N4 C41 C127 175.7(13) . . . . ?
C34 N4 C41 C42 -168.9(13) . . . . ?
C13 C8 C9 C10 1.2(7) . . . . ?
C110 C115 C116 C121 3.8(7) . . . . ?
C110 C115 C116 C117 -172.5(4) . . . . ?
C110 C115 C114 C113 1.7(7) . . . . ?
C110 C111 C112 C113 -0.2(8) . . . . ?
C61 C135 C133 C134 -178.2(15) . . . . ?
C61 C62 C63 C64 -177.8(10) . . . . ?
C33 C28 C29 C30 0.5(7) . . . . ?
C33 C32 C31 C30 2.4(7) . . . . ?
C19 C20 C125 C146 -3.2(14) . . . . ?
C19 C20 C125 C124 -174.0(6) . . . . ?
C19 C18 C17 C16 0.7(9) . . . . ?
C52 C51 C50 C49 -3.2(9) . . . . ?
C52 C53 C48 C49 -3.9(8) . . . . ?
C52 C53 C48 C126 166.8(11) . . . . ?
C52 C53 C48 C47 178.9(13) . . . . ?
C36 C35 C40 C39 0.7(8) . . . . ?
C36 C37 C38 C39 -0.1(8) . . . . ?
C117 C116 C121 C122 -179.2(4) . . . . ?
C117 C116 C121 C120 4.7(6) . . . . ?
C117 C118 C119 C120 2.8(8) . . . . ?
C17 C18 C19 C20 1.3(9) . . . . ?
C53 C54 C41 N4 175.5(4) . . . . ?
C53 C54 C41 C127 2.2(14) . . . . ?
C53 C54 C41 C42 -12.2(13) . . . . ?
C53 C48 C49 C50 2.0(8) . . . . ?
C53 C48 C126 C127 -2.9(13) . . . . ?
C53 C48 C126 C128 -177.3(7) . . . . ?
C53 C48 C47 C42 -14.4(15) . . . . ?
C53 C48 C47 C46 174.3(6) . . . . ?
C41 N4 C35 C36 -86.2(6) . . . . ?
C41 N4 C35 C40 95.6(7) . . . . ?
C41 N4 C34 N3 -0.8(6) . . . . ?
C41 N4 C34 C33 177.5(5) . . . . ?
C41 C54 C53 C52 -166.0(5) . . . . ?
C41 C54 C53 C48 10.3(7) . . . . ?
C41 C127 C130 C131 170.2(16) . . . . ?
C41 C42 C43 C44 176.0(17) . . . . ?
C50 C51 C52 C53 1.2(8) . . . . ?
C48 C126 C127 C41 14.7(8) . . . . ?
C48 C126 C127 C130 -174.5(15) . . . . ?
C48 C126 C128 C129 174.3(16) . . . . ?
C48 C47 C42 C41 12.5(9) . . . . ?
C48 C47 C42 C43 -171.0(17) . . . . ?
C48 C47 C46 C45 171.4(17) . . . . ?
C49 C48 C126 C127 167.4(6) . . . . ?
C49 C48 C126 C128 -7.1(17) . . . . ?
C49 C48 C47 C42 168.5(6) . . . . ?
C49 C48 C47 C46 -2.7(17) . . . . ?
C37 C38 C39 C40 0.5(9) . . . . ?
C40 C35 C36 C37 -0.3(7) . . . . ?
C126 C48 C49 C50 -168.5(12) . . . . ?
C126 C127 C130 C131 0.0 . . . . ?
C127 C126 C128 C129 0.0 . . . . ?
C127 C130 C131 C129 0.0 . . . . ?
C130 C131 C129 C128 0.0 . . . . ?
C131 C129 C128 C126 0.0 . . . . ?
C128 C126 C127 C41 -170.8(15) . . . . ?
C128 C126 C127 C130 0.0 . . . . ?
C146 C125 C124 C27 -173.2(16) . . . . ?
C146 C125 C124 C123 0.0 . . . . ?
C125 C20 C19 C18 166.9(9) . . . . ?
C125 C146 C132 C0 0.0 . . . . ?
C125 C124 C123 C0 0.0 . . . . ?
C124 C27 C14 N2 174.1(11) . . . . ?
C124 C27 C14 C15 -3.4(13) . . . . ?
C124 C123 C0 C132 0.0 . . . . ?
C123 C0 C132 C146 0.0 . . . . ?
C132 C146 C125 C20 -170.8(12) . . . . ?
C132 C146 C125 C124 0.0 . . . . ?
C56 S005 C58 C59 -178.9(4) . . . . ?
C56 S005 C58 C143 6(2) . . . . ?
C56 C55 C143 C58 1(4) . . . . ?
C143 C55 C56 S005 4(2) . . . . ?
C47 C48 C49 C50 179.1(13) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C42 C47 C46 C45 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C46 C47 C42 C41 -176.5(15) . . . . ?
C46 C47 C42 C43 0.0 . . . . ?
C67 C66 C65 C64 0.3(15) . . . . ?
C67 C62 C63 C64 0.3(15) . . . . ?
C66 C67 C62 C61 -179.0(11) . . . . ?
C66 C67 C62 C63 2.8(13) . . . . ?
C66 C65 C64 C63 2.9(16) . . . . ?
C62 C67 C66 C68 176.8(13) . . . . ?
C62 C67 C66 C65 -3.1(13) . . . . ?
C62 C63 C64 C65 -3.2(17) . . . . ?
C103 N8 C109 C122 -173.3(9) . . . . ?
C103 N8 C109 C110 4.9(11) . . . . ?
C103 N8 C102 N7 172.0(8) . . . . ?
C103 N8 C102 C101 -10.1(10) . . . . ?
C103 C104 C105 C106 -0.8(13) . . . . ?
C103 C108 C107 C106 -0.7(13) . . . . ?
C104 C103 C108 C107 -1.0(12) . . . . ?
C104 C105 C106 C107 -0.8(15) . . . . ?
C108 C103 C104 C105 1.8(12) . . . . ?
C105 C106 C107 C108 1.6(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 32.5 0.0 ?
2 0.187 0.281 0.099 203.6 59.8 '3 CH3CN'
3 -0.187 0.719 0.901 203.6 56.9 '3 CH3CN'
4 0.340 0.113 0.776 28.2 2.1 ?
5 0.303 0.636 0.326 24.8 0.6 ?
6 0.368 0.473 0.518 22.7 0.0 ?
7 0.632 0.527 0.482 22.7 0.0 ?
8 0.660 0.887 0.224 28.2 2.1 ?
9 0.697 0.364 0.674 24.8 0.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, CDCl3'
####################################################################### 
# 
# 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_st35_2
_database_code_depnum_ccdc_archive 'CCDC 2052171'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H45 Ir N4 O4 S, 0.65(C2 H3 N)'
_chemical_formula_sum            'C70.30 H46.95 Ir N4.65 O4 S'
_chemical_formula_weight         1245.03
_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'
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      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                   15.7615(4)
_cell_length_b                   19.7594(6)
_cell_length_c                   21.2004(6)
_cell_angle_alpha                84.9820(10)
_cell_angle_beta                 68.2350(10)
_cell_angle_gamma                77.2280(10)
_cell_volume                     5980.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0829 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.7495.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2505
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50466
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'X-ray tube'
_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                15910
_reflns_number_total             21080
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.262
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         21080
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.070
_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)+(0.1050P)²+6.8733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C92-C91
 1.5 with sigma of 0.02
 C68-O0B
 1.2 with sigma of 0.01
 O35-C92
 1.2 with sigma of 0.02
 O2-C68
 1.4 with sigma of 0.01
 O5-C104
 1.45 with sigma of 0.02
 C92-O14
 1.35 with sigma of 0.02
 C103-O5
 1.35 with sigma of 0.02
 C89-C71 = C88-C72
 1.4 with sigma of 0.02
 C102-O14
 1.45 with sigma of 0.02
 S2-C80 = S2-C19A
 1.7 with sigma of 0.02
 O6-C103
 1.2 with sigma of 0.02
 O1-C3B
 1.2 with sigma of 0.02
 C3B-O1
 1.2 with sigma of 0.01
 C3B-O3A
 1.35 with sigma of 0.02
 O2-C69
 1.45 with sigma of 0.02
 C110-C109
 1.53 with sigma of 0.02
 N108-C109
 1.1 with sigma of 0.02
 N111-C108
 1.1 with sigma of 0.02
 C112-C108
 1.5 with sigma of 0.02
 C103-C104
 2.349 with sigma of 0.04
 C68-C67 \\sim C3B-C67
 with sigma of 0.02
 S0-C88 \\sim S0-C89
 with sigma of 0.02
 C02N-C01W \\sim C76-C02N \\sim C76-C73 \\sim C79-C73 \\sim C79-C03B \\sim
C03B-C01W
 with sigma of 0.02
 C84-C1I \\sim C84-C1F \\sim C1F-C1D \\sim C1E-C1D \\sim C1G-C1E \\sim C1I-C1G
 with sigma of 0.02
 C85-C83 \\sim C87-C85 \\sim C87-C86 \\sim C86-C84 \\sim C84-C82 \\sim C83-C82
 with sigma of 0.02
 C97-C035 \\sim C80-C035
 with sigma of 0.02
3. Restrained planarity
 C69, O2, O1, C3B, C67
 with sigma of 0.1
 C101, C70, O5, O6, C104, C103, C19B
 with sigma of 0.1
 C68, O0B, O2, C69, C67
 with sigma of 0.1
 C90, C91, C1L, C92, O14, O35
 with sigma of 0.1
 C1I, C84, C1F, C1D, C1E, C1G
 with sigma of 0.1
 C82, C86, C87, C85, C83, C84
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1G \\sim C1I \\sim C1F \\sim C1D \\sim C1E: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C93 \\sim C94 \\sim N31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(O0B) = Uanis(C81) = Uanis(C3B) = Uanis(O2) = Uanis(O1) = Uanis(C68) =
Uanis(O3A) = Uanis(C69)
Uanis(C67) = Uanis(C68) = Uanis(C3B)
Uanis(C19B) = Uanis(C99) = Uanis(C98) = Uanis(C70) = Uanis(O5) = Uanis(O6) =
Uanis(C104) = Uanis(C103) = Uanis(C97) = Uanis(C101)
Uiso(O35) = Uiso(C1J) = Uiso(C1K) = Uiso(C1L) = Uiso(C91) = Uiso(C92) =
Uiso(O14) = Uiso(C102) = Uiso(C1H) = Uiso(C90)
Uanis(C75) = Uanis(C0) = Uanis(C100) = Uanis(C77) = Uanis(C1C) = Uanis(C74) =
Uanis(C1B) = Uanis(C107)
Uanis(C79) = Uanis(C73) = Uanis(C76)
Uanis(C80) = Uanis(C1M) = Uanis(C1N) = Uanis(C19A)
Uanis(C89) = Uanis(C71) = Uanis(C72) = Uanis(C88)
Uanis(C84) = Uanis(C1F) = Uanis(C86)
Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40)
Uanis(C66) = Uanis(C67) = Uanis(C65) = Uanis(C64) = Uanis(C63) = Uanis(C62)
5. Others
 Fixed Sof: C19B(0.5) H19B(0.5) C99(0.5) H99(0.5) C98(0.5) H98(0.5) C97(0.5)
 C101(0.5) H101(0.5) C70(0.5) S0(0.5) N0(0.65) H03B(0.66667) H03A(0.33333)
 C100(0.5) H100(0.5) C75(0.5) C78(0.5) C1A(0.5) H1A(0.5) C1B(0.5) H1B(0.5)
 C1C(0.5) H1C(0.5) C03F(0.66667) H03F(0.66667) C89(0.5) C71(0.5) H71(0.5)
 C105(0.5) C106(0.5) H106(0.5) C107(0.5) H107(0.5) C74(0.5) H74(0.5) C77(0.5)
 H77(0.5) C0(0.5) C03O(0.66667) H03O(0.66667) C03Q(0.66667) H03Q(0.66667)
 C82(0.65) C86(0.65) H86(0.65) C87(0.65) H87(0.65) C85(0.65) H85(0.65)
 C83(0.65) C72(0.5) H72(0.5) O0B(0.5) C88(0.5) H88(0.5) C81(0.5) H81A(0.5)
 H81B(0.5) H81C(0.5) C3B(0.5) O2(0.5) O1(0.5) C68(0.5) O3A(0.5) C69(0.5)
 H69A(0.5) H69B(0.5) H69C(0.5) H82(0.65) C73(0.33333) H73(0.33333) C76(0.33333)
 H76(0.33333) C79(0.33333) H79(0.33333) N5(0.35) C1I(0.35) H1I(0.35) C1G(0.35)
 C1E(0.35) H1E(0.35) C1D(0.35) H1D(0.35) C1F(0.35) H1F(0.35) H84(0.65)
 H84A(0.35) O35(0.5) C1H(0.5) C1J(0.5) H1J(0.5) C1K(0.5) H1K(0.5) C1L(0.5)
 H1L(0.5) C91(0.5) C90(0.5) H90(0.5) N30(0.5) N31(0.3) C94(0.3) C95(0.5)
 H95A(0.5) H95B(0.5) H95C(0.5) C96(0.5) C92(0.5) C93(0.3) H93A(0.3) H93B(0.3)
 H93C(0.3) S2(0.5) C80(0.5) C1M(0.5) H1M(0.5) C1N(0.5) H1N(0.5) C19A(0.5)
 H19A(0.5) O14(0.5) C102(0.5) H10A(0.5) H10B(0.5) H10C(0.5) O5(0.5) O6(0.5)
 C104(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C103(0.5) C110(0.25) H11A(0.25)
 H11B(0.25) H11C(0.25) N108(0.25) C109(0.25) C108(0.25) C112(0.25) H11D(0.25)
 H11E(0.25) H11F(0.25) N111(0.25)
 Fixed X: C3B(0.47734) C68(0.45176)
 Fixed Y: C3B(0.00544) C68(0.0108)
 Fixed Z: C3B(0.87519) C68(0.88587)
6.a Riding coordinates:
 C69(H82)
6.b Aromatic/amide H refined with riding coordinates:
 C19B(H19B), C99(H99), C98(H98), C101(H101), C52(H52), C25(H25), C16(H16),
 C29(H29), C22(H22), C019(H019), C24(H24), C9(H9), C01F(H01F), C2(H2), C30(H30),
  C57(H57), C3(H3), C01R(H01R), C18(H18), C01T(H01T), C43(H43), C17(H17),
 C50(H50), C020(H020), C021(H021), C022(H022), C46(H46), C32(H32), C025(H025),
 C66(H66), C19(H19), C51(H51), C49(H49), C02D(H02D), C63(H63), C02G(H02G),
 C02H(H02H), C02I(H02I), C23(H23), C60(H60), C5(H5), C40(H40), C44(H44),
 C11(H11), C02Q(H02Q), C10(H10), C31(H31), C56(H56), C45(H45), C64(H64),
 C02X(H02X), C13(H13), C02Z(H02Z), C030(H030), C032(H032), C033(H033),
 C034(H034), C4(H4), C037(H037), C038(H038), C36(H36), C03B(H03B), C03B(H03A),
 C100(H100), C1A(H1A), C1B(H1B), C1C(H1C), C12(H12), C03E(H03E), C03F(H03F),
 C39(H39), C71(H71), C106(H106), C107(H107), C74(H74), C77(H77), C38(H38),
 C65(H65), C55(H55), C03O(H03O), C37(H37), C03Q(H03Q), C86(H86), C87(H87),
 C85(H85), C72(H72), C88(H88), C73(H73), C76(H76), C79(H79), C1I(H1I), C1E(H1E),
  C1D(H1D), C1F(H1F), C84(H84), C84(H84A), C1J(H1J), C1K(H1K), C1L(H1L),
 C90(H90), C1M(H1M), C1N(H1N), C19A(H19A)
6.c Fitted hexagon refined as free rotating group:
 C19B(C99,C98,C97,C101,C70), C100(C75,C78,C1A,C1B,C1C), C105(C106,C107,C74,C77,
 C0), C1I(C1G,C1E,C1D,C1F,C84), C1H(C1J,C1K,C1L,C91,C90)
6.d Idealised Me refined as rotating group:
 C81(H81A,H81B,H81C), C69(H69A,H69B,H69C), C95(H95A,H95B,H95C), C93(H93A,H93B,
 H93C), C102(H10A,H10B,H10C), C104(H10D,H10E,H10F), C110(H11A,H11B,H11C),
 C112(H11D,H11E,H11F)
;
_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
Ir1 Ir 0.59058(2) 0.19363(2) 0.58448(2) 0.03004(9) Uani 1 1 d . . . . .
Ir2 Ir 0.18877(2) 0.63925(2) 0.09572(2) 0.03556(10) Uani 1 1 d . . . . .
S003 S 0.47975(19) 0.14947(17) 0.40909(12) 0.0774(8) Uani 1 1 d . . . . .
O4 O 0.5307(3) 0.1181(2) 0.6571(2) 0.0360(11) Uani 1 1 d . . . . .
O3 O 0.5439(3) 0.1492(2) 0.5171(2) 0.0357(11) Uani 1 1 d . . . . .
N1 N 0.4745(3) 0.2694(3) 0.5906(3) 0.0287(12) Uani 1 1 d . . . . .
O007 O 0.1164(4) 0.5549(3) 0.1285(2) 0.0470(13) Uani 1 1 d . . . . .
N3 N 0.7117(4) 0.1246(3) 0.5808(3) 0.0333(13) Uani 1 1 d . . . . .
O009 O 0.0856(4) 0.6819(3) 0.0524(3) 0.0543(14) Uani 1 1 d . . . . .
N00A N 0.1218(4) 0.6703(3) 0.1959(3) 0.0342(13) Uani 1 1 d . . . . .
N00B N 0.1092(4) 0.6453(3) 0.3029(3) 0.0377(13) Uani 1 1 d . . . . .
N2 N 0.4086(4) 0.3524(3) 0.5366(3) 0.0362(13) Uani 1 1 d . . . . .
C19B C -0.063(2) 0.7662(13) -0.1137(12) 0.183(5) Uani 0.5 1 d G . P A 2
H19B H -0.083503 0.790468 -0.146745 0.220 Uiso 0.5 1 calc R U P A 2
C99 C -0.1139(19) 0.7205(17) -0.0704(18) 0.183(5) Uani 0.5 1 d G . P A 2
H99 H -0.168339 0.714069 -0.074488 0.220 Uiso 0.5 1 calc R U P A 2
C98 C -0.083(2) 0.6842(15) -0.0210(15) 0.183(5) Uani 0.5 1 d G . P A 2
H98 H -0.117352 0.653596 0.007980 0.220 Uiso 0.5 1 calc R U P A 2
C97 C -0.002(3) 0.6938(14) -0.0149(14) 0.183(5) Uani 0.5 1 d DG . P A 2
C101 C 0.0489(18) 0.7395(17) -0.0582(18) 0.183(5) Uani 0.5 1 d G . P A 2
H101 H 0.103310 0.745919 -0.054064 0.220 Uiso 0.5 1 calc R U P A 2
C70 C 0.0183(19) 0.7758(12) -0.1076(13) 0.183(5) Uani 0.5 1 d G . P A 2
N00E N 0.2660(4) 0.6112(3) -0.0034(3) 0.0385(14) Uani 1 1 d . . . . .
N4 N 0.8026(4) 0.0753(3) 0.6372(3) 0.0359(13) Uani 1 1 d . . . . .
C14 C 0.3399(5) 0.3438(4) 0.6007(3) 0.0337(15) Uani 1 1 d . . . . .
C7 C 0.4881(4) 0.3087(3) 0.5346(3) 0.0333(15) Uani 1 1 d . . . . .
C28 C 0.6206(4) 0.2336(3) 0.6546(3) 0.0313(14) Uani 1 1 d . . . . .
C21 C 0.2442(5) 0.3138(4) 0.7363(3) 0.0381(16) Uani 1 1 d . . . . .
S0 S 0.0519(6) 0.4328(4) 0.1779(4) 0.108(2) Uani 0.5 1 d D . P B 2
C34 C 0.7330(4) 0.1294(3) 0.6353(3) 0.0331(15) Uani 1 1 d . . . . .
C41 C 0.8276(4) 0.0349(3) 0.5801(3) 0.0327(15) Uani 1 1 d . . . . .
C52 C 0.7398(5) 0.0803(4) 0.4373(3) 0.0367(16) Uani 1 1 d . . . . .
H52 H 0.700879 0.123240 0.451549 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2450(5) 0.3799(4) 0.6288(3) 0.0363(15) Uani 1 1 d . . . . .
C33 C 0.6852(5) 0.1895(3) 0.6793(3) 0.0331(15) Uani 1 1 d . . . . .
C25 C 0.3803(5) 0.2324(4) 0.7426(3) 0.0393(16) Uani 1 1 d . . . . .
H25 H 0.441648 0.209018 0.721636 0.047 Uiso 1 1 calc R U . . .
C1 C 0.6488(4) 0.2548(3) 0.5078(3) 0.0306(14) Uani 1 1 d . . . . .
C26 C 0.3360(5) 0.2768(3) 0.7042(3) 0.0340(15) Uani 1 1 d . . . . .
C00T C 0.1620(5) 0.6330(4) 0.2367(3) 0.0375(16) Uani 1 1 d . . . . .
C54 C 0.7713(4) 0.0669(3) 0.5448(3) 0.0317(14) Uani 1 1 d . . . . .
C27 C 0.3831(4) 0.2928(3) 0.6334(3) 0.0317(14) Uani 1 1 d . . . . .
C16 C 0.1966(5) 0.4277(4) 0.5939(4) 0.0415(17) Uani 1 1 d . . . . .
H16 H 0.227112 0.437560 0.548341 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1966(5) 0.3645(4) 0.6981(3) 0.0367(16) Uani 1 1 d . . . . .
C00Y C 0.1346(5) 0.6199(4) 0.3604(3) 0.0367(16) Uani 1 1 d . . . . .
C53 C 0.7828(4) 0.0424(3) 0.4799(3) 0.0331(15) Uani 1 1 d . . . . .
C29 C 0.5751(5) 0.2969(4) 0.6884(4) 0.0398(16) Uani 1 1 d . . . . .
H29 H 0.534778 0.328723 0.672143 0.048 Uiso 1 1 calc R U . . .
C011 C 0.2864(5) 0.5932(4) 0.1329(3) 0.0359(15) Uani 1 1 d . . . . .
C012 C -0.0258(5) 0.7654(4) 0.2211(4) 0.0381(16) Uani 1 1 d . . . . .
C22 C 0.2000(5) 0.3015(4) 0.8064(4) 0.0471(19) Uani 1 1 d . . . . .
H22 H 0.138841 0.324695 0.828409 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5843(5) 0.3038(4) 0.4854(3) 0.0367(16) Uani 1 1 d . . . . .
C48 C 0.8438(5) -0.0233(4) 0.4583(4) 0.0390(16) Uani 1 1 d . . . . .
C016 C 0.0303(5) 0.6957(3) 0.3043(3) 0.0362(16) Uani 1 1 d . . . . .
C42 C 0.8952(5) -0.0293(4) 0.5586(4) 0.0400(16) Uani 1 1 d . . . . .
C8 C 0.4003(4) 0.4049(4) 0.4853(3) 0.0357(15) Uani 1 1 d . . . . .
C019 C 0.4341(5) 0.5239(4) 0.1302(4) 0.051(2) Uani 1 1 d . . . . .
H019 H 0.495311 0.503014 0.105143 0.062 Uiso 1 1 calc R U . . .
C01A C -0.1096(5) 0.7935(4) 0.2762(4) 0.0432(17) Uani 1 1 d . . . . .
C01B C 0.0401(5) 0.7112(3) 0.2388(3) 0.0351(15) Uani 1 1 d . . . . .
C61 C 0.4740(5) 0.0827(3) 0.6528(3) 0.0353(15) Uani 1 1 d . . . . .
C24 C 0.3346(6) 0.2224(4) 0.8113(4) 0.0466(18) Uani 1 1 d . . . . .
H24 H 0.364758 0.192513 0.836384 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4034(5) 0.4719(4) 0.4966(4) 0.0417(17) Uani 1 1 d . . . . .
H9 H 0.406998 0.483736 0.536949 0.050 Uiso 1 1 calc R U . . .
C01F C 0.4026(5) 0.5191(4) 0.1996(4) 0.049(2) Uani 1 1 d . . . . .
H01F H 0.441481 0.493713 0.221009 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7427(5) 0.2502(4) 0.4685(3) 0.0392(16) Uani 1 1 d . . . . .
H2 H 0.786899 0.219881 0.482152 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5896(5) 0.3127(4) 0.7459(4) 0.0444(18) Uani 1 1 d . . . . .
H30 H 0.557005 0.354128 0.768470 0.053 Uiso 1 1 calc R U . . .
C57 C 0.3848(5) 0.0624(4) 0.4816(4) 0.0419(17) Uani 1 1 d . . . . .
H57 H 0.359918 0.032894 0.517090 0.050 Uiso 1 1 calc R U . . .
C62 C 0.4400(9) 0.0376(7) 0.7130(6) 0.0897(12) Uani 1 1 d . . . . .
C01K C 0.2561(5) 0.5894(4) 0.2047(3) 0.0363(16) Uani 1 1 d . . . . .
C01L C 0.3395(5) 0.5374(4) -0.1715(4) 0.0443(18) Uani 1 1 d . . . . .
C47 C 0.8965(5) -0.0600(4) 0.4998(4) 0.0421(17) Uani 1 1 d . . . . .
C59 C 0.4810(4) 0.1143(3) 0.5350(3) 0.0325(15) Uani 1 1 d . . . . .
C01O C -0.1247(5) 0.7685(3) 0.3463(4) 0.0389(16) Uani 1 1 d . . . . .
C3 C 0.7725(5) 0.2881(4) 0.4108(4) 0.0468(18) Uani 1 1 d . . . . .
H3 H 0.836055 0.283273 0.385888 0.056 Uiso 1 1 calc R U . . .
C01Q C 0.2876(5) 0.5559(4) -0.0473(3) 0.0370(16) Uani 1 1 d . . . . .
C01R C -0.1738(5) 0.8458(4) 0.2599(4) 0.0490(19) Uani 1 1 d . . . . .
H01R H -0.230291 0.863169 0.294041 0.059 Uiso 1 1 calc R U . . .
C18 C 0.0596(5) 0.4450(4) 0.6946(4) 0.050(2) Uani 1 1 d . . . . .
H18 H -0.001699 0.467876 0.716835 0.059 Uiso 1 1 calc R U . . .
C01T C 0.3129(5) 0.5520(4) 0.2378(4) 0.0426(17) Uani 1 1 d . . . . .
H01T H 0.291048 0.549111 0.284992 0.051 Uiso 1 1 calc R U . . .
C35 C 0.8351(7) 0.0599(5) 0.6933(5) 0.0680(11) Uani 1 1 d . . . . .
C01V C 0.3386(5) 0.4667(4) -0.1581(3) 0.0382(16) Uani 1 1 d . . . . .
C01W C 0.2929(5) 0.4835(4) -0.0324(3) 0.0431(18) Uani 1 1 d D . . . .
C43 C 0.9569(5) -0.0608(4) 0.5901(4) 0.0501(19) Uani 1 1 d . . . . .
H43 H 0.958498 -0.039269 0.626873 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1060(5) 0.4596(4) 0.6258(4) 0.0473(19) Uani 1 1 d . . . . .
H17 H 0.075064 0.490856 0.602215 0.057 Uiso 1 1 calc R U . . .
C50 C 0.8108(5) -0.0102(4) 0.3549(4) 0.055(2) Uani 1 1 d . . . . .
H50 H 0.818592 -0.028237 0.313549 0.066 Uiso 1 1 calc R U . . .
C020 C -0.0107(5) 0.7944(4) 0.1559(4) 0.0455(18) Uani 1 1 d . . . . .
H020 H 0.044495 0.777437 0.120429 0.055 Uiso 1 1 calc R U . . .
C021 C 0.3788(5) 0.5579(4) 0.0973(4) 0.049(2) Uani 1 1 d . . . . .
H021 H 0.401738 0.558317 0.050058 0.059 Uiso 1 1 calc R U . . .
C022 C 0.1164(5) 0.5569(4) 0.3895(4) 0.0445(18) Uani 1 1 d . . . . .
H022 H 0.092835 0.528789 0.369853 0.053 Uiso 1 1 calc R U . . .
C46 C 0.9550(5) -0.1266(4) 0.4808(4) 0.052(2) Uani 1 1 d . . . . .
H46 H 0.953168 -0.149762 0.445151 0.063 Uiso 1 1 calc R U . . .
C32 C 0.6991(5) 0.2062(4) 0.7369(3) 0.0417(17) Uani 1 1 d . . . . .
H32 H 0.740585 0.175690 0.753090 0.050 Uiso 1 1 calc R U . . .
C025 C -0.2094(5) 0.7894(4) 0.3995(4) 0.0480(19) Uani 1 1 d . . . . .
H025 H -0.257958 0.818905 0.389898 0.058 Uiso 1 1 calc R U . . .
C58 C 0.4448(5) 0.1047(4) 0.4822(4) 0.0406(17) Uani 1 1 d . . . . .
C66 C 0.4729(9) 0.0366(6) 0.7685(6) 0.0897(12) Uani 1 1 d . . . . .
H66 H 0.518080 0.061359 0.765307 0.108 Uiso 1 1 calc R U . . .
C19 C 0.1018(5) 0.3997(4) 0.7276(4) 0.0458(19) Uani 1 1 d . . . . .
H19 H 0.068285 0.389843 0.772581 0.055 Uiso 1 1 calc R U . . .
C029 C 0.3165(6) 0.5796(4) -0.1129(4) 0.050(2) Uani 1 1 d . . . . .
C51 C 0.7534(6) 0.0558(4) 0.3750(4) 0.052(2) Uani 1 1 d . . . . .
H51 H 0.725511 0.082101 0.346713 0.062 Uiso 1 1 calc R U . . .
C49 C 0.8550(5) -0.0481(4) 0.3948(4) 0.049(2) Uani 1 1 d . . . . .
H49 H 0.893210 -0.091089 0.379842 0.059 Uiso 1 1 calc R U . . .
C02C C -0.0525(5) 0.7216(4) 0.3618(4) 0.0404(17) Uani 1 1 d . . . . .
C02D C 0.3703(5) 0.4489(4) -0.2756(4) 0.051(2) Uani 1 1 d . . . . .
H02D H 0.378870 0.419517 -0.310368 0.061 Uiso 1 1 calc R U . . .
N0 N 0.3041(10) 0.6497(8) -0.1088(7) 0.046(4) Uani 0.65 1 d . . P C 1
C63 C 0.3806(9) -0.0062(6) 0.7200(6) 0.0897(12) Uani 1 1 d . . . . .
H63 H 0.357583 -0.008124 0.685754 0.108 Uiso 1 1 calc R U . . .
C02G C -0.0741(6) 0.8462(4) 0.1436(4) 0.053(2) Uani 1 1 d . . . . .
H02G H -0.062173 0.864396 0.099958 0.064 Uiso 1 1 calc R U . . .
C02H C 0.1742(5) 0.6611(4) 0.3864(4) 0.0475(19) Uani 1 1 d . . . . .
H02H H 0.188660 0.702455 0.365215 0.057 Uiso 1 1 calc R U . . .
C02I C -0.1572(6) 0.8727(4) 0.1954(4) 0.056(2) Uani 1 1 d . . . . .
H02I H -0.201080 0.908295 0.186588 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2430(6) 0.2577(4) 0.8425(4) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.211376 0.250974 0.888577 0.060 Uiso 1 1 calc R U . . .
C60 C 0.4444(5) 0.0831(4) 0.5986(4) 0.0392(17) Uani 1 1 d . . . . .
H60 H 0.395721 0.060688 0.605202 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6146(5) 0.3419(4) 0.4263(4) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.571726 0.372854 0.411738 0.063 Uiso 1 1 calc R U . . .
C40 C 0.9033(7) 0.0922(5) 0.6970(5) 0.0680(11) Uani 1 1 d . . . . .
H40 H 0.929150 0.122833 0.663123 0.082 Uiso 1 1 calc R U . . .
C02N C 0.3203(6) 0.4388(4) -0.0887(4) 0.050(2) Uani 1 1 d D . . . .
C44 C 1.0167(6) -0.1243(4) 0.5673(4) 0.056(2) Uani 1 1 d . . . . .
H44 H 1.058640 -0.144478 0.588260 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3924(6) 0.5039(5) 0.3884(4) 0.056(2) Uani 1 1 d . . . . .
H11 H 0.389622 0.537685 0.355397 0.067 Uiso 1 1 calc R U . . .
C02Q C 0.3543(5) 0.4241(4) -0.2128(4) 0.0475(19) Uani 1 1 d . . . . .
H02Q H 0.353313 0.377189 -0.204809 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4011(5) 0.5211(4) 0.4460(4) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.405518 0.566182 0.451646 0.062 Uiso 1 1 calc R U . . .
C31 C 0.6513(6) 0.2678(4) 0.7697(4) 0.0466(19) Uani 1 1 d . . . . .
H31 H 0.660677 0.279245 0.807944 0.056 Uiso 1 1 calc R U . . .
C56 C 0.3661(6) 0.0700(5) 0.4201(4) 0.056(2) Uani 1 1 d . . . . .
H56 H 0.327434 0.046168 0.410750 0.068 Uiso 1 1 calc R U . . .
C45 C 1.0137(6) -0.1574(4) 0.5137(5) 0.058(2) Uani 1 1 d . . . . .
H45 H 1.051782 -0.200694 0.499841 0.070 Uiso 1 1 calc R U . . .
C64 C 0.3545(9) -0.0472(6) 0.7765(5) 0.0897(12) Uani 1 1 d . . . . .
H64 H 0.312843 -0.075634 0.781003 0.108 Uiso 1 1 calc R U . . .
C02X C -0.2240(6) 0.7687(4) 0.4648(4) 0.055(2) Uani 1 1 d . . . . .
H02X H -0.280952 0.784755 0.499074 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3914(5) 0.3868(4) 0.4276(4) 0.0468(18) Uani 1 1 d . . . . .
H13 H 0.387930 0.341578 0.421598 0.056 Uiso 1 1 calc R U . . .
C02Z C -0.0687(5) 0.6997(4) 0.4299(4) 0.0485(19) Uani 1 1 d . . . . .
H02Z H -0.021783 0.669308 0.440738 0.058 Uiso 1 1 calc R U . . .
C030 C 0.3745(6) 0.5182(5) -0.2897(4) 0.062(2) Uani 1 1 d . . . . .
H030 H 0.386879 0.535233 -0.333843 0.074 Uiso 1 1 calc R U . . .
C031 C 0.2854(8) 0.6661(4) -0.0420(4) 0.070(3) Uani 1 1 d . . . . .
C032 C 0.1917(6) 0.6386(5) 0.4454(4) 0.057(2) Uani 1 1 d . . . . .
H032 H 0.217818 0.665553 0.464072 0.068 Uiso 1 1 calc R U . . .
C033 C 0.1339(6) 0.5362(4) 0.4482(4) 0.0503(19) Uani 1 1 d . . . . .
H033 H 0.120543 0.494306 0.468717 0.060 Uiso 1 1 calc R U . . .
C034 C 0.3601(7) 0.5608(4) -0.2383(4) 0.065(3) Uani 1 1 d . . . . .
H034 H 0.364265 0.607058 -0.248061 0.078 Uiso 1 1 calc R U . . .
C035 C 0.0346(6) 0.6504(5) 0.0387(4) 0.060(2) Uani 1 1 d D . . . .
C4 C 0.7089(6) 0.3337(5) 0.3893(4) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.729628 0.359140 0.349512 0.068 Uiso 1 1 calc R U . . .
C037 C 0.1709(6) 0.5766(5) 0.4767(4) 0.058(2) Uani 1 1 d . . . . .
H037 H 0.181776 0.562450 0.516515 0.069 Uiso 1 1 calc R U . . .
C038 C -0.1533(6) 0.7232(4) 0.4801(4) 0.054(2) Uani 1 1 d . . . . .
H038 H -0.163273 0.708464 0.524738 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7966(7) 0.0147(5) 0.7421(5) 0.0680(11) Uani 1 1 d . . . . .
H36 H 0.750709 -0.006597 0.739801 0.082 Uiso 1 1 calc R U . . .
C03A C 0.0530(6) 0.5436(5) 0.1085(4) 0.059(2) Uani 1 1 d . . . . .
C03B C 0.2782(7) 0.4542(4) 0.0319(4) 0.066(3) Uani 1 1 d D . . . .
H03B H 0.271495 0.480949 0.068140 0.079 Uiso 0.6667 1 calc R U P D 1
H03A H 0.235630 0.479551 0.069712 0.079 Uiso 0.3333 1 calc R U P E 2
C100 C 0.2415(19) 0.7789(13) 0.1005(9) 0.056(2) Uani 0.5 1 d G . P C 1
H100 H 0.209330 0.778103 0.147186 0.068 Uiso 0.5 1 calc R U P C 1
C75 C 0.247(2) 0.7248(11) 0.0605(14) 0.056(2) Uani 0.5 1 d G . P C 1
C78 C 0.2951(19) 0.7260(9) -0.0092(13) 0.070(9) Uani 0.5 1 d G . P C 1
C1A C 0.3378(13) 0.7812(8) -0.0390(8) 0.067(7) Uani 0.5 1 d G . P C 1
H1A H 0.370035 0.781986 -0.085616 0.080 Uiso 0.5 1 calc R U P C 1
C1B C 0.3324(10) 0.8353(7) 0.0010(7) 0.056(2) Uani 0.5 1 d G . P C 1
H1B H 0.360965 0.872251 -0.018875 0.068 Uiso 0.5 1 calc R U P C 1
C1C C 0.2842(11) 0.8341(10) 0.0708(6) 0.056(2) Uani 0.5 1 d G . P C 1
H1C H 0.280613 0.870310 0.097526 0.068 Uiso 0.5 1 calc R U P C 1
C12 C 0.3877(6) 0.4372(5) 0.3780(4) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.382068 0.425885 0.338267 0.067 Uiso 1 1 calc R U . . .
C03E C 0.0190(6) 0.5852(6) 0.0614(5) 0.065(3) Uani 1 1 d . . . . .
H03E H -0.017323 0.566651 0.044219 0.078 Uiso 1 1 calc R U . . .
C03F C 0.3165(12) 0.3664(8) -0.0770(8) 0.058(4) Uani 0.6667 1 d . . P F 1
H03F H 0.326703 0.337753 -0.112741 0.070 Uiso 0.6667 1 calc R U P F 1
C39 C 0.9324(7) 0.0780(5) 0.7525(5) 0.0680(11) Uani 1 1 d . . . . .
H39 H 0.976739 0.099875 0.756252 0.082 Uiso 1 1 calc R U . . .
C89 C 0.0036(11) 0.4913(10) 0.1347(10) 0.071(3) Uani 0.5 1 d D . P B 2
C71 C -0.0852(12) 0.4794(11) 0.1377(10) 0.071(3) Uani 0.5 1 d D . P B 2
H71 H -0.124649 0.508326 0.118599 0.085 Uiso 0.5 1 calc R U P B 2
C105 C 0.2654(18) 0.7312(8) -0.0087(14) 0.064(8) Uani 0.5 1 d G . P C 2
C106 C 0.2878(11) 0.7926(8) -0.0410(9) 0.061(6) Uani 0.5 1 d G . P C 2
H106 H 0.307942 0.796039 -0.088055 0.073 Uiso 0.5 1 calc R U P C 2
C107 C 0.2799(9) 0.8490(7) -0.0028(7) 0.056(2) Uani 0.5 1 d G . P C 2
H107 H 0.294864 0.890144 -0.024434 0.068 Uiso 0.5 1 calc R U P C 2
C74 C 0.2497(11) 0.8439(10) 0.0676(7) 0.056(2) Uani 0.5 1 d G . P C 2
H74 H 0.244505 0.881665 0.093060 0.068 Uiso 0.5 1 calc R U P C 2
C77 C 0.227(2) 0.7825(13) 0.0998(9) 0.056(2) Uani 0.5 1 d G . P C 2
H77 H 0.207223 0.779082 0.146934 0.068 Uiso 0.5 1 calc R U P C 2
C0 C 0.235(2) 0.7261(11) 0.0617(14) 0.056(2) Uani 0.5 1 d G . P C 2
C38 C 0.8962(7) 0.0329(5) 0.7997(5) 0.0680(11) Uani 1 1 d . . . . .
H38 H 0.917497 0.023010 0.835592 0.082 Uiso 1 1 calc R U . . .
C65 C 0.3887(9) -0.0464(6) 0.8250(6) 0.0897(12) Uani 1 1 d . . . . .
H65 H 0.377796 -0.078810 0.860161 0.108 Uiso 1 1 calc R U . . .
C55 C 0.4119(7) 0.1165(7) 0.3766(5) 0.084(3) Uani 1 1 d . . . . .
H55 H 0.407101 0.128943 0.334509 0.101 Uiso 1 1 calc R U . . .
C03O C 0.2737(10) 0.3857(7) 0.0411(7) 0.055(4) Uani 0.6667 1 d . . P F 1
H03O H 0.253864 0.368037 0.085109 0.066 Uiso 0.6667 1 calc R U P F 1
C37 C 0.8306(7) 0.0012(5) 0.7979(5) 0.0680(11) Uani 1 1 d . . . . .
H37 H 0.806704 -0.029564 0.832380 0.082 Uiso 1 1 calc R U . . .
C03Q C 0.2980(10) 0.3411(7) -0.0133(7) 0.060(4) Uani 0.6667 1 d . . P F 1
H03Q H 0.301340 0.293734 -0.005493 0.072 Uiso 0.6667 1 calc R U P F 1
C82 C 0.4088(11) 0.7087(9) -0.2049(7) 0.081(6) Uani 0.65 1 d D . P C 1
C86 C 0.3451(10) 0.7752(8) -0.2779(9) 0.102(3) Uani 0.65 1 d D . P C 1
H86 H 0.352856 0.799153 -0.318727 0.122 Uiso 0.65 1 calc R U P C 1
C87 C 0.2582(12) 0.7681(7) -0.2391(7) 0.085(5) Uani 0.65 1 d D . P C 1
H87 H 0.207945 0.788928 -0.251901 0.102 Uiso 0.65 1 calc R U P C 1
C85 C 0.2443(12) 0.7290(7) -0.1791(7) 0.084(5) Uani 0.65 1 d D . P C 1
H85 H 0.184786 0.724629 -0.150073 0.101 Uiso 0.65 1 calc R U P C 1
C83 C 0.3204(9) 0.6980(6) -0.1649(6) 0.058(4) Uani 0.65 1 d D . P C 1
C67 C 0.4380(8) 0.0000(6) 0.8237(6) 0.0897(12) Uani 1 1 d D . . . .
C72 C -0.1047(12) 0.4124(10) 0.1766(10) 0.071(3) Uani 0.5 1 d D . P B 2
H72 H -0.153558 0.391381 0.180166 0.085 Uiso 0.5 1 calc R U P B 2
O0B O 0.4247(11) -0.0234(8) 0.9377(6) 0.0897(12) Uani 0.5 1 d D . P G 2
C88 C -0.0381(11) 0.3875(10) 0.2061(10) 0.071(3) Uani 0.5 1 d D . P B 2
H88 H -0.041499 0.351035 0.237209 0.085 Uiso 0.5 1 calc R U P B 2
C81 C 0.5810(18) 0.0401(14) 0.9161(11) 0.0897(12) Uani 0.5 1 d . . P H 1
H81A H 0.600207 0.083614 0.911821 0.135 Uiso 0.5 1 calc R U P H 1
H81B H 0.631552 0.002941 0.916850 0.135 Uiso 0.5 1 calc R U P H 1
H81C H 0.528393 0.039430 0.957511 0.135 Uiso 0.5 1 calc R U P H 1
C3B C 0.477340 0.005440 0.875190 0.0897(12) Uani 0.5 1 d D . P H 1
O2 O 0.5018(9) 0.0644(6) 0.8774(7) 0.0897(12) Uani 0.5 1 d D . P G 2
O1 O 0.4787(12) -0.0339(8) 0.9233(6) 0.0897(12) Uani 0.5 1 d D . P H 1
C68 C 0.451760 0.010800 0.885870 0.0897(12) Uani 0.5 1 d D . P G 2
O3A O 0.5560(10) 0.0315(9) 0.8606(8) 0.0897(12) Uani 0.5 1 d D . P H 1
C69 C 0.5380(15) 0.0849(13) 0.9233(10) 0.0897(12) Uani 0.5 1 d D . P G 2
H69A H 0.595940 0.099110 0.898115 0.135 Uiso 0.5 1 calc R U P G 2
H69B H 0.548472 0.046631 0.952471 0.135 Uiso 0.5 1 calc R U P G 2
H69C H 0.494189 0.122987 0.950217 0.135 Uiso 0.5 1 calc R U P G 2
H82 H 0.457279 0.686912 -0.190460 0.108 Uiso 0.65 1 d R U P G 1
C73 C 0.362(3) 0.3402(12) -0.0134(10) 0.066(6) Uani 0.3333 1 d D . P F 2
H73 H 0.387017 0.293526 -0.008743 0.080 Uiso 0.3333 1 calc R U P F 2
C76 C 0.359(3) 0.3690(10) -0.0758(14) 0.066(6) Uani 0.3333 1 d D . P F 2
H76 H 0.384712 0.339163 -0.112687 0.080 Uiso 0.3333 1 calc R U P F 2
C79 C 0.326(2) 0.3868(9) 0.0415(13) 0.066(6) Uani 0.3333 1 d D . P F 2
H79 H 0.333893 0.373699 0.082600 0.080 Uiso 0.3333 1 calc R U P F 2
N5 N 0.3459(16) 0.6484(17) -0.1110(17) 0.044(7) Uani 0.35 1 d . . P C 2
C1I C 0.3684(8) 0.7195(9) -0.2047(7) 0.076(7) Uani 0.35 1 d DG U P C 2
H1I H 0.304322 0.728046 -0.194653 0.091 Uiso 0.35 1 calc R U P C 2
C1G C 0.4072(12) 0.6769(9) -0.1625(7) 0.068(5) Uani 0.35 1 d DG U P C 2
C1E C 0.5029(12) 0.6642(8) -0.1775(8) 0.071(5) Uani 0.35 1 d DG U P C 2
H1E H 0.528881 0.635723 -0.149239 0.086 Uiso 0.35 1 calc R U P C 2
C1D C 0.5599(8) 0.6941(10) -0.2349(9) 0.089(5) Uani 0.35 1 d DG U P C 2
H1D H 0.623989 0.685569 -0.244958 0.106 Uiso 0.35 1 calc R U P C 2
C1F C 0.5211(8) 0.7367(9) -0.2772(7) 0.102(3) Uani 0.35 1 d DG U P C 2
H1F H 0.559265 0.756653 -0.315524 0.122 Uiso 0.35 1 calc R U P C 2
C84 C 0.4254(8) 0.7494(5) -0.2621(5) 0.102(3) Uani 1 1 d DG . . . .
H84 H 0.483684 0.758976 -0.287801 0.122 Uiso 0.65 1 calc R U P C 1
H84A H 0.399432 0.777892 -0.290373 0.122 Uiso 0.35 1 calc R U P C 2
O35 O 0.1853(19) 0.3151(14) 0.2172(13) 0.170(5) Uiso 0.5 1 d D . P B 1
C1H C 0.014(3) 0.4794(18) 0.1409(18) 0.170(5) Uiso 0.5 1 d G . P B 1
C1J C -0.076(3) 0.4764(16) 0.1480(16) 0.170(5) Uiso 0.5 1 d G . P B 1
H1J H -0.109859 0.510843 0.128778 0.204 Uiso 0.5 1 calc R U P B 1
C1K C -0.1161(19) 0.422(2) 0.1840(18) 0.170(5) Uiso 0.5 1 d G . P B 1
H1K H -0.176564 0.420093 0.188801 0.204 Uiso 0.5 1 calc R U P B 1
C1L C -0.066(2) 0.3706(15) 0.2128(14) 0.170(5) Uiso 0.5 1 d G . P B 1
H1L H -0.092355 0.334255 0.236872 0.204 Uiso 0.5 1 calc R U P B 1
C91 C 0.025(2) 0.3736(16) 0.2056(13) 0.170(5) Uiso 0.5 1 d DG . P B 1
C90 C 0.0648(19) 0.428(2) 0.1697(18) 0.170(5) Uiso 0.5 1 d G . P B 1
H90 H 0.125267 0.429917 0.164897 0.204 Uiso 0.5 1 calc R U P B 1
N30 N 0.5128(13) 0.6581(10) -0.0838(12) 0.094(6) Uani 0.5 1 d . . P I 1
N31 N -0.020(3) 0.9524(16) -0.0638(16) 0.089(9) Uani 0.3 1 d . U P J 1
C94 C 0.043(4) 0.930(2) -0.058(2) 0.092(10) Uani 0.3 1 d . U P J 1
C95 C 0.4789(13) 0.7059(14) 0.0302(11) 0.094(7) Uani 0.5 1 d . . P I 1
H95A H 0.529342 0.725767 0.029949 0.140 Uiso 0.5 1 calc R U P I 1
H95B H 0.470845 0.668593 0.062752 0.140 Uiso 0.5 1 calc R U P I 1
H95C H 0.422491 0.740774 0.042367 0.140 Uiso 0.5 1 calc R U P I 1
C96 C 0.4988(13) 0.6808(14) -0.0333(12) 0.079(6) Uani 0.5 1 d . . P I 1
C92 C 0.098(2) 0.3249(16) 0.2300(16) 0.170(5) Uiso 0.5 1 d D . P B 1
C93 C 0.123(3) 0.906(2) -0.042(2) 0.102(11) Uani 0.3 1 d . U P J 1
H93A H 0.176467 0.914046 -0.080469 0.153 Uiso 0.3 1 calc R U P J 1
H93B H 0.129476 0.857487 -0.031874 0.153 Uiso 0.3 1 calc R U P J 1
H93C H 0.118188 0.930990 -0.003660 0.153 Uiso 0.3 1 calc R U P J 1
S2 S 0.0025(5) 0.7667(3) -0.0288(3) 0.0900(19) Uani 0.5 1 d D . P A 1
C80 C -0.0158(13) 0.6882(8) -0.0065(9) 0.082(4) Uani 0.5 1 d D . P A 1
C1M C -0.0793(15) 0.6709(13) -0.0253(10) 0.082(4) Uani 0.5 1 d . . P A 1
H1M H -0.102916 0.630534 -0.012650 0.099 Uiso 0.5 1 calc R U P A 1
C1N C -0.1069(15) 0.7268(13) -0.0702(10) 0.082(4) Uani 0.5 1 d . . P A 1
H1N H -0.144940 0.724261 -0.094161 0.099 Uiso 0.5 1 calc R U P A 1
C19A C -0.0722(12) 0.7762(12) -0.0708(10) 0.082(4) Uani 0.5 1 d D . P A 1
H19A H -0.086000 0.817219 -0.093384 0.099 Uiso 0.5 1 calc R U P A 1
O14 O 0.0752(18) 0.2694(14) 0.2772(13) 0.170(5) Uiso 0.5 1 d D . P B 1
C102 C 0.136(3) 0.2231(19) 0.3112(19) 0.170(5) Uiso 0.5 1 d D . P B 1
H10A H 0.188676 0.195958 0.277394 0.255 Uiso 0.5 1 calc R U P B 1
H10B H 0.100325 0.192681 0.342781 0.255 Uiso 0.5 1 calc R U P B 1
H10C H 0.156787 0.251008 0.334892 0.255 Uiso 0.5 1 calc R U P B 1
O5 O 0.0373(17) 0.8515(13) -0.2102(15) 0.183(5) Uani 0.5 1 d D . P A 2
O6 O 0.1672(19) 0.8273(14) -0.1798(15) 0.183(5) Uani 0.5 1 d D . P A 2
C104 C 0.095(2) 0.8870(18) -0.2674(17) 0.183(5) Uani 0.5 1 d D . P A 2
H10D H 0.109572 0.862379 -0.308412 0.275 Uiso 0.5 1 calc R U P A 2
H10E H 0.151397 0.888849 -0.260939 0.275 Uiso 0.5 1 calc R U P A 2
H10F H 0.061496 0.933346 -0.270669 0.275 Uiso 0.5 1 calc R U P A 2
C103 C 0.089(2) 0.8181(18) -0.1719(18) 0.183(5) Uani 0.5 1 d D . P A 2
C110 C 0.7302(19) 0.6111(13) -0.2249(13) 0.037(6) Uiso 0.25 1 d D . P K 1
H11A H 0.754079 0.567505 -0.248198 0.055 Uiso 0.25 1 calc R U P K 1
H11B H 0.684903 0.605177 -0.180774 0.055 Uiso 0.25 1 calc R U P K 1
H11C H 0.780447 0.627543 -0.220170 0.055 Uiso 0.25 1 calc R U P K 1
N108 N 0.663(2) 0.7038(16) -0.3020(16) 0.081(10) Uiso 0.25 1 d D . P K 1
C109 C 0.683(2) 0.6648(16) -0.2663(17) 0.062(9) Uiso 0.25 1 d D . P K 1
C108 C 0.377(2) 0.1414(16) 0.1760(15) 0.056(8) Uiso 0.25 1 d D . P L 2
C112 C 0.398(2) 0.1892(16) 0.1180(15) 0.056(8) Uiso 0.25 1 d D . P L 2
H11D H 0.394639 0.168862 0.079574 0.084 Uiso 0.25 1 calc R U P L 2
H11E H 0.458891 0.198049 0.107181 0.084 Uiso 0.25 1 calc R U P L 2
H11F H 0.352474 0.232031 0.129370 0.084 Uiso 0.25 1 calc R U P L 2
N111 N 0.355(2) 0.1042(17) 0.2177(16) 0.080(10) Uiso 0.25 1 d D . P L 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O4 2.152(5) . ?
Ir1 O3 2.153(4) . ?
Ir1 N1 2.062(5) . ?
Ir1 N3 2.065(5) . ?
Ir1 C28 1.986(6) . ?
Ir1 C1 1.997(7) . ?
Ir2 O007 2.148(5) . ?
Ir2 O009 2.137(5) . ?
Ir2 N00A 2.070(5) . ?
Ir2 N00E 2.053(5) . ?
Ir2 C011 1.994(7) . ?
Ir2 C75 2.053(13) . ?
Ir2 C0 1.987(14) . ?
S003 C58 1.682(8) . ?
S003 C55 1.724(11) . ?
O4 C61 1.282(8) . ?
O3 C59 1.258(8) . ?
N1 C7 1.334(8) . ?
N1 C27 1.386(8) . ?
O007 C03A 1.287(10) . ?
N3 C34 1.334(8) . ?
N3 C54 1.382(8) . ?
O009 C035 1.243(10) . ?
N00A C00T 1.333(9) . ?
N00A C01B 1.392(8) . ?
N00B C00T 1.352(8) . ?
N00B C00Y 1.436(9) . ?
N00B C016 1.403(9) . ?
N2 C14 1.414(8) . ?
N2 C7 1.344(8) . ?
N2 C8 1.458(8) . ?
C19B H19B 0.9300 . ?
C19B C99 1.3900 . ?
C19B C70 1.3900 . ?
C99 H99 0.9300 . ?
C99 C98 1.3900 . ?
C98 H98 0.9300 . ?
C98 C97 1.3900 . ?
C97 C101 1.3900 . ?
C97 C035 1.566(18) . ?
C101 H101 0.9300 . ?
C101 C70 1.3900 . ?
C70 C103 1.70(4) . ?
N00E C01Q 1.397(8) . ?
N00E C031 1.322(10) . ?
N4 C34 1.361(8) . ?
N4 C41 1.392(8) . ?
N4 C35 1.445(11) . ?
C14 C15 1.429(9) . ?
C14 C27 1.372(9) . ?
C7 C6 1.476(9) . ?
C28 C33 1.413(9) . ?
C28 C29 1.405(9) . ?
C21 C26 1.408(9) . ?
C21 C20 1.482(10) . ?
C21 C22 1.413(10) . ?
S0 C89 1.643(18) . ?
S0 C88 1.734(16) . ?
C34 C33 1.458(9) . ?
C41 C54 1.381(9) . ?
C41 C42 1.447(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.395(10) . ?
C52 C51 1.371(9) . ?
C15 C16 1.415(10) . ?
C15 C20 1.424(9) . ?
C33 C32 1.397(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(10) . ?
C25 C24 1.384(10) . ?
C1 C6 1.428(9) . ?
C1 C2 1.389(9) . ?
C26 C27 1.448(9) . ?
C00T C01K 1.481(9) . ?
C54 C53 1.433(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(10) . ?
C20 C19 1.425(10) . ?
C00Y C022 1.381(10) . ?
C00Y C02H 1.383(10) . ?
C53 C48 1.431(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(10) . ?
C011 C01K 1.417(10) . ?
C011 C021 1.415(10) . ?
C012 C01A 1.436(10) . ?
C012 C01B 1.447(10) . ?
C012 C020 1.404(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.343(11) . ?
C6 C5 1.384(10) . ?
C48 C47 1.467(10) . ?
C48 C49 1.410(10) . ?
C016 C01B 1.355(9) . ?
C016 C02C 1.444(9) . ?
C42 C47 1.425(10) . ?
C42 C43 1.387(10) . ?
C8 C9 1.380(10) . ?
C8 C13 1.368(10) . ?
C019 H019 0.9300 . ?
C019 C01F 1.369(11) . ?
C019 C021 1.345(11) . ?
C01A C01O 1.473(10) . ?
C01A C01R 1.396(10) . ?
C61 C62 1.488(13) . ?
C61 C60 1.390(10) . ?
C24 H24 0.9300 . ?
C24 C23 1.392(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(11) . ?
C01F H01F 0.9300 . ?
C01F C01T 1.384(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.397(10) . ?
C57 C56 1.430(11) . ?
C62 C66 1.448(15) . ?
C62 C63 1.373(14) . ?
C01K C01T 1.387(10) . ?
C01L C01V 1.404(10) . ?
C01L C029 1.443(9) . ?
C01L C034 1.391(11) . ?
C47 C46 1.423(10) . ?
C59 C58 1.472(9) . ?
C59 C60 1.402(10) . ?
C01O C025 1.396(10) . ?
C01O C02C 1.420(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(11) . ?
C01Q C01W 1.427(10) . ?
C01Q C029 1.369(10) . ?
C01R H01R 0.9300 . ?
C01R C02I 1.374(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.405(11) . ?
C18 C19 1.307(11) . ?
C01T H01T 0.9300 . ?
C35 C40 1.395(14) . ?
C35 C36 1.361(14) . ?
C01V C02N 1.470(10) . ?
C01V C02Q 1.408(9) . ?
C01W C02N 1.423(8) . ?
C01W C03B 1.392(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.394(10) . ?
C17 H17 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.411(11) . ?
C50 C49 1.363(11) . ?
C020 H020 0.9300 . ?
C020 C02G 1.344(11) . ?
C021 H021 0.9300 . ?
C022 H022 0.9300 . ?
C022 C033 1.381(11) . ?
C46 H46 0.9300 . ?
C46 C45 1.366(12) . ?
C32 H32 0.9300 . ?
C32 C31 1.374(10) . ?
C025 H025 0.9300 . ?
C025 C02X 1.358(11) . ?
C66 H66 0.9300 . ?
C66 C67 1.320(14) . ?
C19 H19 0.9300 . ?
C029 N0 1.363(17) . ?
C029 N5 1.54(3) . ?
C51 H51 0.9300 . ?
C49 H49 0.9300 . ?
C02C C02Z 1.417(10) . ?
C02D H02D 0.9300 . ?
C02D C02Q 1.329(11) . ?
C02D C030 1.386(12) . ?
N0 C031 1.387(17) . ?
N0 C83 1.44(2) . ?
C63 H63 0.9300 . ?
C63 C64 1.368(14) . ?
C02G H02G 0.9300 . ?
C02G C02I 1.388(11) . ?
C02H H02H 0.9300 . ?
C02H C032 1.394(11) . ?
C02I H02I 0.9300 . ?
C23 H23 0.9300 . ?
C60 H60 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.379(11) . ?
C40 H40 0.9300 . ?
C40 C39 1.397(12) . ?
C02N C03F 1.441(16) . ?
C02N C76 1.426(15) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(12) . ?
C11 H11 0.9300 . ?
C11 C10 1.358(12) . ?
C11 C12 1.378(12) . ?
C02Q H02Q 0.9300 . ?
C10 H10 0.9300 . ?
C31 H31 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.367(14) . ?
C45 H45 0.9300 . ?
C64 H64 0.9300 . ?
C64 C65 1.328(14) . ?
C02X H02X 0.9300 . ?
C02X C038 1.389(12) . ?
C13 H13 0.9300 . ?
C13 C12 1.391(11) . ?
C02Z H02Z 0.9300 . ?
C02Z C038 1.373(10) . ?
C030 H030 0.9300 . ?
C030 C034 1.357(11) . ?
C031 C78 1.487(17) . ?
C031 C105 1.438(17) . ?
C031 N5 1.44(3) . ?
C032 H032 0.9300 . ?
C032 C037 1.386(13) . ?
C033 H033 0.9300 . ?
C033 C037 1.376(12) . ?
C034 H034 0.9300 . ?
C035 C03E 1.376(14) . ?
C035 C80 1.512(16) . ?
C4 H4 0.9300 . ?
C037 H037 0.9300 . ?
C038 H038 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.453(12) . ?
C03A C03E 1.421(14) . ?
C03A C89 1.385(18) . ?
C03A C1H 1.53(3) . ?
C03B H03B 0.9300 . ?
C03B H03A 0.9300 . ?
C03B C03O 1.364(16) . ?
C03B C79 1.419(15) . ?
C100 H100 0.9300 . ?
C100 C75 1.3900 . ?
C100 C1C 1.3900 . ?
C75 C78 1.3900 . ?
C78 C1A 1.3900 . ?
C1A H1A 0.9300 . ?
C1A C1B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C1C 1.3900 . ?
C1C H1C 0.9300 . ?
C12 H12 0.9300 . ?
C03E H03E 0.9300 . ?
C03F H03F 0.9300 . ?
C03F C03Q 1.346(19) . ?
C39 H39 0.9300 . ?
C39 C38 1.329(13) . ?
C89 C71 1.448(16) . ?
C71 H71 0.9300 . ?
C71 C72 1.53(3) . ?
C105 C106 1.3900 . ?
C105 C0 1.3900 . ?
C106 H106 0.9300 . ?
C106 C107 1.3900 . ?
C107 H107 0.9300 . ?
C107 C74 1.3900 . ?
C74 H74 0.9300 . ?
C74 C77 1.3900 . ?
C77 H77 0.9300 . ?
C77 C0 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.335(13) . ?
C65 H65 0.9300 . ?
C65 C67 1.320(14) . ?
C55 H55 0.9300 . ?
C03O H03O 0.9300 . ?
C03O C03Q 1.399(17) . ?
C37 H37 0.9300 . ?
C03Q H03Q 0.9300 . ?
C82 C83 1.389(13) . ?
C82 H82 0.9311 . ?
C82 C84 1.369(13) . ?
C86 H86 0.9300 . ?
C86 C87 1.342(13) . ?
C86 C84 1.404(13) . ?
C87 H87 0.9300 . ?
C87 C85 1.401(13) . ?
C85 H85 0.9300 . ?
C85 C83 1.347(13) . ?
C67 C3B 1.463(11) . ?
C67 C68 1.453(11) . ?
C72 H72 0.9300 . ?
C72 C88 1.392(17) . ?
O0B C68 1.223(8) . ?
C88 H88 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 O3A 1.41(2) . ?
C3B O1 1.231(8) . ?
C3B O3A 1.366(12) . ?
O2 C68 1.416(8) . ?
O2 C69 1.421(16) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C73 H73 0.9300 . ?
C73 C76 1.408(15) . ?
C73 C79 1.411(15) . ?
C76 H76 0.9300 . ?
C79 H79 0.9300 . ?
N5 C1G 1.34(3) . ?
C1I H1I 0.9300 . ?
C1I C1G 1.3900 . ?
C1I C84 1.3900 . ?
C1G C1E 1.3900 . ?
C1E H1E 0.9300 . ?
C1E C1D 1.3900 . ?
C1D H1D 0.9300 . ?
C1D C1F 1.3900 . ?
C1F H1F 0.9300 . ?
C1F C84 1.3900 . ?
C84 H84 0.9300 . ?
C84 H84A 0.9300 . ?
O35 C92 1.265(18) . ?
C1H C1J 1.3900 . ?
C1H C90 1.3900 . ?
C1J H1J 0.9300 . ?
C1J C1K 1.3900 . ?
C1K H1K 0.9300 . ?
C1K C1L 1.3900 . ?
C1L H1L 0.9300 . ?
C1L C91 1.3900 . ?
C91 C90 1.3900 . ?
C91 C92 1.550(18) . ?
C90 H90 0.9300 . ?
N30 C96 1.12(3) . ?
N31 C94 1.04(5) . ?
C94 C93 1.39(6) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C95 C96 1.38(3) . ?
C92 O14 1.432(18) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
S2 C80 1.637(16) . ?
S2 C19A 1.692(13) . ?
C80 C1M 1.32(2) . ?
C1M H1M 0.9300 . ?
C1M C1N 1.49(3) . ?
C1N H1N 0.9300 . ?
C1N C19A 1.22(3) . ?
C19A H19A 0.9300 . ?
O14 C102 1.508(18) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
O5 C104 1.449(18) . ?
O5 C103 1.392(18) . ?
O6 C103 1.226(18) . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C104 H10F 0.9600 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C110 C109 1.552(18) . ?
N108 C109 1.114(18) . ?
C108 C112 1.464(19) . ?
C108 N111 1.101(18) . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 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
O4 Ir1 O3 85.29(17) . . ?
N1 Ir1 O4 101.98(19) . . ?
N1 Ir1 O3 81.04(18) . . ?
N1 Ir1 N3 174.7(2) . . ?
N3 Ir1 O4 80.8(2) . . ?
N3 Ir1 O3 103.73(19) . . ?
C28 Ir1 O4 89.9(2) . . ?
C28 Ir1 O3 173.8(2) . . ?
C28 Ir1 N1 96.1(2) . . ?
C28 Ir1 N3 79.4(2) . . ?
C28 Ir1 C1 96.8(3) . . ?
C1 Ir1 O4 172.5(2) . . ?
C1 Ir1 O3 88.2(2) . . ?
C1 Ir1 N1 80.5(2) . . ?
C1 Ir1 N3 97.3(2) . . ?
O009 Ir2 O007 85.6(2) . . ?
N00A Ir2 O007 84.24(19) . . ?
N00A Ir2 O009 102.4(2) . . ?
N00E Ir2 O007 99.9(2) . . ?
N00E Ir2 O009 81.4(2) . . ?
N00E Ir2 N00A 174.6(2) . . ?
C011 Ir2 O007 91.8(3) . . ?
C011 Ir2 O009 176.0(2) . . ?
C011 Ir2 N00A 80.4(2) . . ?
C011 Ir2 N00E 96.0(3) . . ?
C011 Ir2 C75 94.3(10) . . ?
C75 Ir2 O007 173.9(10) . . ?
C75 Ir2 O009 88.3(10) . . ?
C75 Ir2 N00A 96.7(8) . . ?
C75 Ir2 N00E 79.6(8) . . ?
C0 Ir2 O007 169.5(11) . . ?
C0 Ir2 O009 84.2(10) . . ?
C0 Ir2 N00A 95.8(9) . . ?
C0 Ir2 N00E 80.8(9) . . ?
C0 Ir2 C011 98.5(11) . . ?
C58 S003 C55 92.5(5) . . ?
C61 O4 Ir1 126.1(4) . . ?
C59 O3 Ir1 125.7(4) . . ?
C7 N1 Ir1 112.2(4) . . ?
C7 N1 C27 106.7(5) . . ?
C27 N1 Ir1 141.0(5) . . ?
C03A O007 Ir2 125.7(6) . . ?
C34 N3 Ir1 112.0(4) . . ?
C34 N3 C54 107.4(5) . . ?
C54 N3 Ir1 139.7(4) . . ?
C035 O009 Ir2 127.0(6) . . ?
C00T N00A Ir2 112.2(4) . . ?
C00T N00A C01B 105.6(5) . . ?
C01B N00A Ir2 141.4(5) . . ?
C00T N00B C00Y 126.9(6) . . ?
C00T N00B C016 106.4(6) . . ?
C016 N00B C00Y 126.1(5) . . ?
C14 N2 C8 127.2(5) . . ?
C7 N2 C14 107.2(5) . . ?
C7 N2 C8 125.2(5) . . ?
C99 C19B H19B 120.0 . . ?
C99 C19B C70 120.0 . . ?
C70 C19B H19B 120.0 . . ?
C19B C99 H99 120.0 . . ?
C98 C99 C19B 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C97 C101 120.0 . . ?
C98 C97 C035 120(2) . . ?
C101 C97 C035 120(2) . . ?
C97 C101 H101 120.0 . . ?
C97 C101 C70 120.0 . . ?
C70 C101 H101 120.0 . . ?
C19B C70 C103 118(2) . . ?
C101 C70 C19B 120.0 . . ?
C101 C70 C103 121(2) . . ?
C01Q N00E Ir2 140.1(5) . . ?
C031 N00E Ir2 111.1(5) . . ?
C031 N00E C01Q 106.7(6) . . ?
C34 N4 C41 107.6(5) . . ?
C34 N4 C35 124.7(6) . . ?
C41 N4 C35 127.3(6) . . ?
N2 C14 C15 129.1(6) . . ?
C27 C14 N2 105.7(6) . . ?
C27 C14 C15 125.1(6) . . ?
N1 C7 N2 111.1(5) . . ?
N1 C7 C6 118.3(6) . . ?
N2 C7 C6 130.2(6) . . ?
C33 C28 Ir1 116.1(5) . . ?
C29 C28 Ir1 126.6(5) . . ?
C29 C28 C33 116.7(6) . . ?
C26 C21 C20 121.0(6) . . ?
C26 C21 C22 117.4(7) . . ?
C22 C21 C20 121.5(6) . . ?
C89 S0 C88 95.4(10) . . ?
N3 C34 N4 110.2(6) . . ?
N3 C34 C33 118.6(6) . . ?
N4 C34 C33 131.1(6) . . ?
N4 C41 C42 130.5(6) . . ?
C54 C41 N4 106.2(5) . . ?
C54 C41 C42 123.3(6) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.7(7) . . ?
C16 C15 C14 126.0(6) . . ?
C16 C15 C20 118.7(6) . . ?
C20 C15 C14 115.3(6) . . ?
C28 C33 C34 110.2(6) . . ?
C32 C33 C28 121.6(6) . . ?
C32 C33 C34 128.2(6) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(7) . . ?
C6 C1 Ir1 114.8(5) . . ?
C2 C1 Ir1 128.6(5) . . ?
C2 C1 C6 116.0(6) . . ?
C21 C26 C27 117.2(6) . . ?
C25 C26 C21 119.4(6) . . ?
C25 C26 C27 123.1(6) . . ?
N00A C00T N00B 111.7(6) . . ?
N00A C00T C01K 117.8(6) . . ?
N00B C00T C01K 130.3(6) . . ?
N3 C54 C53 129.6(6) . . ?
C41 C54 N3 108.6(6) . . ?
C41 C54 C53 121.7(6) . . ?
N1 C27 C26 130.1(6) . . ?
C14 C27 N1 109.1(6) . . ?
C14 C27 C26 120.4(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(7) . . ?
C17 C16 H16 119.5 . . ?
C15 C20 C21 120.5(6) . . ?
C15 C20 C19 116.7(7) . . ?
C19 C20 C21 122.8(6) . . ?
C022 C00Y N00B 119.8(6) . . ?
C022 C00Y C02H 121.8(7) . . ?
C02H C00Y N00B 118.4(7) . . ?
C52 C53 C54 123.2(6) . . ?
C52 C53 C48 119.7(6) . . ?
C48 C53 C54 117.0(6) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(7) . . ?
C30 C29 H29 119.6 . . ?
C01K C011 Ir2 115.3(5) . . ?
C021 C011 Ir2 128.5(5) . . ?
C021 C011 C01K 115.9(6) . . ?
C01A C012 C01B 116.0(6) . . ?
C020 C012 C01A 119.0(7) . . ?
C020 C012 C01B 124.8(6) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.5(7) . . ?
C23 C22 H22 118.8 . . ?
C1 C6 C7 110.9(6) . . ?
C5 C6 C7 127.9(6) . . ?
C5 C6 C1 121.2(6) . . ?
C53 C48 C47 119.9(6) . . ?
C49 C48 C53 117.5(7) . . ?
C49 C48 C47 122.5(6) . . ?
N00B C016 C02C 128.9(6) . . ?
C01B C016 N00B 106.6(5) . . ?
C01B C016 C02C 124.0(7) . . ?
C47 C42 C41 115.1(6) . . ?
C43 C42 C41 125.0(7) . . ?
C43 C42 C47 119.8(6) . . ?
C9 C8 N2 118.0(6) . . ?
C13 C8 N2 119.9(6) . . ?
C13 C8 C9 122.1(7) . . ?
C01F C019 H019 119.2 . . ?
C021 C019 H019 119.2 . . ?
C021 C019 C01F 121.7(7) . . ?
C012 C01A C01O 120.8(6) . . ?
C01R C01A C012 116.6(7) . . ?
C01R C01A C01O 122.6(7) . . ?
N00A C01B C012 128.7(6) . . ?
C016 C01B N00A 109.5(6) . . ?
C016 C01B C012 121.7(6) . . ?
O4 C61 C62 113.8(7) . . ?
O4 C61 C60 126.2(7) . . ?
C60 C61 C62 120.0(7) . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(7) . . ?
C10 C9 H9 121.0 . . ?
C019 C01F H01F 120.0 . . ?
C019 C01F C01T 120.1(7) . . ?
C01T C01F H01F 120.0 . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.8(7) . . ?
C3 C2 H2 118.6 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(6) . . ?
C31 C30 H30 119.5 . . ?
C58 C57 H57 124.0 . . ?
C58 C57 C56 111.9(7) . . ?
C56 C57 H57 124.0 . . ?
C66 C62 C61 119.5(9) . . ?
C63 C62 C61 124.9(10) . . ?
C63 C62 C66 115.6(10) . . ?
C011 C01K C00T 111.3(6) . . ?
C01T C01K C00T 126.7(6) . . ?
C01T C01K C011 121.9(6) . . ?
C01V C01L C029 115.4(6) . . ?
C034 C01L C01V 118.5(7) . . ?
C034 C01L C029 126.1(7) . . ?
C42 C47 C48 121.7(6) . . ?
C46 C47 C48 121.1(7) . . ?
C46 C47 C42 117.1(7) . . ?
O3 C59 C58 115.4(6) . . ?
O3 C59 C60 126.5(6) . . ?
C60 C59 C58 118.1(6) . . ?
C025 C01O C01A 121.8(7) . . ?
C025 C01O C02C 117.6(7) . . ?
C02C C01O C01A 120.5(6) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(7) . . ?
C4 C3 H3 120.0 . . ?
N00E C01Q C01W 129.4(6) . . ?
C029 C01Q N00E 109.1(6) . . ?
C029 C01Q C01W 121.0(6) . . ?
C01A C01R H01R 118.6 . . ?
C02I C01R C01A 122.8(7) . . ?
C02I C01R H01R 118.6 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.5(7) . . ?
C01F C01T C01K 118.9(7) . . ?
C01F C01T H01T 120.5 . . ?
C01K C01T H01T 120.5 . . ?
C40 C35 N4 119.9(9) . . ?
C36 C35 N4 118.6(9) . . ?
C36 C35 C40 121.5(9) . . ?
C01L C01V C02N 120.7(6) . . ?
C01L C01V C02Q 117.7(7) . . ?
C02Q C01V C02N 121.6(7) . . ?
C02N C01W C01Q 116.6(6) . . ?
C03B C01W C01Q 124.6(6) . . ?
C03B C01W C02N 118.7(7) . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(8) . . ?
C44 C43 H43 119.7 . . ?
C16 C17 C18 119.8(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.3(7) . . ?
C012 C020 H020 119.2 . . ?
C02G C020 C012 121.5(7) . . ?
C02G C020 H020 119.2 . . ?
C011 C021 H021 119.2 . . ?
C019 C021 C011 121.5(7) . . ?
C019 C021 H021 119.2 . . ?
C00Y C022 H022 120.6 . . ?
C00Y C022 C033 118.9(7) . . ?
C033 C022 H022 120.6 . . ?
C47 C46 H46 119.1 . . ?
C45 C46 C47 121.7(8) . . ?
C45 C46 H46 119.1 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 119.9(7) . . ?
C31 C32 H32 120.0 . . ?
C01O C025 H025 118.6 . . ?
C02X C025 C01O 122.9(7) . . ?
C02X C025 H025 118.6 . . ?
C57 C58 S003 111.8(5) . . ?
C57 C58 C59 130.3(7) . . ?
C59 C58 S003 117.8(6) . . ?
C62 C66 H66 120.4 . . ?
C67 C66 C62 119.3(11) . . ?
C67 C66 H66 120.4 . . ?
C20 C19 H19 118.4 . . ?
C18 C19 C20 123.3(7) . . ?
C18 C19 H19 118.4 . . ?
C01L C029 N5 127.5(14) . . ?
C01Q C029 C01L 124.3(7) . . ?
C01Q C029 N5 105.9(14) . . ?
N0 C029 C01L 129.2(9) . . ?
N0 C029 C01Q 105.8(8) . . ?
C52 C51 C50 118.5(7) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(7) . . ?
C50 C49 H49 119.4 . . ?
C01O C02C C016 115.8(6) . . ?
C02Z C02C C016 124.9(7) . . ?
C02Z C02C C01O 119.1(6) . . ?
C02Q C02D H02D 119.7 . . ?
C02Q C02D C030 120.6(7) . . ?
C030 C02D H02D 119.7 . . ?
C029 N0 C031 108.1(11) . . ?
C029 N0 C83 126.3(12) . . ?
C031 N0 C83 125.0(12) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.0(10) . . ?
C64 C63 H63 119.5 . . ?
C020 C02G H02G 119.6 . . ?
C020 C02G C02I 120.7(8) . . ?
C02I C02G H02G 119.6 . . ?
C00Y C02H H02H 121.0 . . ?
C00Y C02H C032 117.9(8) . . ?
C032 C02H H02H 121.0 . . ?
C01R C02I C02G 119.2(8) . . ?
C01R C02I H02I 120.4 . . ?
C02G C02I H02I 120.4 . . ?
C22 C23 C24 120.3(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C61 C60 C59 126.1(7) . . ?
C61 C60 H60 116.9 . . ?
C59 C60 H60 116.9 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(7) . . ?
C4 C5 H5 120.3 . . ?
C35 C40 H40 120.4 . . ?
C35 C40 C39 119.2(10) . . ?
C39 C40 H40 120.4 . . ?
C01W C02N C01V 121.1(7) . . ?
C01W C02N C03F 119.6(9) . . ?
C01W C02N C76 113.2(12) . . ?
C03F C02N C01V 118.6(9) . . ?
C76 C02N C01V 122.0(13) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(8) . . ?
C45 C44 H44 119.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(8) . . ?
C12 C11 H11 119.5 . . ?
C01V C02Q H02Q 119.0 . . ?
C02D C02Q C01V 122.0(7) . . ?
C02D C02Q H02Q 119.0 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(8) . . ?
C11 C10 H10 119.7 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(7) . . ?
C32 C31 H31 120.1 . . ?
C57 C56 H56 124.1 . . ?
C55 C56 C57 111.8(8) . . ?
C55 C56 H56 124.1 . . ?
C46 C45 C44 120.1(7) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(11) . . ?
C65 C64 H64 119.9 . . ?
C025 C02X H02X 120.2 . . ?
C025 C02X C038 119.5(7) . . ?
C038 C02X H02X 120.2 . . ?
C8 C13 H13 120.5 . . ?
C8 C13 C12 118.9(7) . . ?
C12 C13 H13 120.5 . . ?
C02C C02Z H02Z 119.8 . . ?
C038 C02Z C02C 120.3(8) . . ?
C038 C02Z H02Z 119.8 . . ?
C02D C030 H030 120.4 . . ?
C034 C030 C02D 119.1(8) . . ?
C034 C030 H030 120.4 . . ?
N00E C031 N0 108.7(9) . . ?
N00E C031 C78 117.0(12) . . ?
N00E C031 C105 117.7(12) . . ?
N00E C031 N5 113.1(15) . . ?
N0 C031 C78 133.8(13) . . ?
C105 C031 N5 127.2(16) . . ?
C02H C032 H032 119.5 . . ?
C037 C032 C02H 121.1(8) . . ?
C037 C032 H032 119.5 . . ?
C022 C033 H033 119.5 . . ?
C037 C033 C022 121.0(8) . . ?
C037 C033 H033 119.5 . . ?
C01L C034 H034 119.0 . . ?
C030 C034 C01L 122.0(8) . . ?
C030 C034 H034 119.0 . . ?
O009 C035 C97 108.7(16) . . ?
O009 C035 C03E 126.4(9) . . ?
O009 C035 C80 116.3(11) . . ?
C03E C035 C97 124.6(15) . . ?
C03E C035 C80 117.4(10) . . ?
C3 C4 C5 120.5(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C032 C037 H037 120.4 . . ?
C033 C037 C032 119.2(8) . . ?
C033 C037 H037 120.4 . . ?
C02X C038 H038 119.7 . . ?
C02Z C038 C02X 120.5(8) . . ?
C02Z C038 H038 119.7 . . ?
C35 C36 H36 121.6 . . ?
C35 C36 C37 116.7(10) . . ?
C37 C36 H36 121.6 . . ?
O007 C03A C03E 125.6(8) . . ?
O007 C03A C89 123.4(12) . . ?
O007 C03A C1H 114(2) . . ?
C03E C03A C1H 121(2) . . ?
C89 C03A C03E 110.8(11) . . ?
C01W C03B H03B 120.5 . . ?
C01W C03B H03A 119.1 . . ?
C01W C03B C79 121.8(12) . . ?
C03O C03B C01W 119.0(9) . . ?
C03O C03B H03B 120.5 . . ?
C79 C03B H03A 119.1 . . ?
C75 C100 H100 120.0 . . ?
C75 C100 C1C 120.0 . . ?
C1C C100 H100 120.0 . . ?
C100 C75 Ir2 125.3(14) . . ?
C78 C75 Ir2 114.7(14) . . ?
C78 C75 C100 120.0 . . ?
C75 C78 C031 110.6(15) . . ?
C75 C78 C1A 120.0 . . ?
C1A C78 C031 129.3(15) . . ?
C78 C1A H1A 120.0 . . ?
C1B C1A C78 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1C C1B C1A 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C100 C1C H1C 120.0 . . ?
C1B C1C C100 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C11 C12 C13 119.4(8) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C035 C03E C03A 126.3(8) . . ?
C035 C03E H03E 116.9 . . ?
C03A C03E H03E 116.9 . . ?
C02N C03F H03F 120.7 . . ?
C03Q C03F C02N 118.6(12) . . ?
C03Q C03F H03F 120.7 . . ?
C40 C39 H39 120.2 . . ?
C38 C39 C40 119.6(10) . . ?
C38 C39 H39 120.2 . . ?
C03A C89 S0 113.0(12) . . ?
C03A C89 C71 134.4(18) . . ?
C71 C89 S0 112.3(14) . . ?
C89 C71 H71 125.0 . . ?
C89 C71 C72 110.0(17) . . ?
C72 C71 H71 125.0 . . ?
C106 C105 C031 125.2(16) . . ?
C106 C105 C0 120.0 . . ?
C0 C105 C031 113.9(16) . . ?
C105 C106 H106 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C106 C107 C74 120.0 . . ?
C74 C107 H107 120.0 . . ?
C107 C74 H74 120.0 . . ?
C77 C74 C107 120.0 . . ?
C77 C74 H74 120.0 . . ?
C74 C77 H77 120.0 . . ?
C0 C77 C74 120.0 . . ?
C0 C77 H77 120.0 . . ?
C105 C0 Ir2 111.9(14) . . ?
C77 C0 Ir2 127.4(14) . . ?
C77 C0 C105 120.0 . . ?
C39 C38 H38 118.5 . . ?
C39 C38 C37 122.9(10) . . ?
C37 C38 H38 118.5 . . ?
C64 C65 H65 119.8 . . ?
C67 C65 C64 120.4(11) . . ?
C67 C65 H65 119.8 . . ?
S003 C55 H55 124.1 . . ?
C56 C55 S003 111.9(7) . . ?
C56 C55 H55 124.1 . . ?
C03B C03O H03O 118.8 . . ?
C03B C03O C03Q 122.3(12) . . ?
C03Q C03O H03O 118.8 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(10) . . ?
C38 C37 H37 120.0 . . ?
C03F C03Q C03O 120.4(13) . . ?
C03F C03Q H03Q 119.8 . . ?
C03O C03Q H03Q 119.8 . . ?
C83 C82 H82 116.3 . . ?
C84 C82 C83 122.9(14) . . ?
C84 C82 H82 120.8 . . ?
C87 C86 H86 117.2 . . ?
C87 C86 C84 125.6(16) . . ?
C84 C86 H86 117.2 . . ?
C86 C87 H87 120.5 . . ?
C86 C87 C85 118.9(17) . . ?
C85 C87 H87 120.5 . . ?
C87 C85 H85 121.2 . . ?
C83 C85 C87 117.6(16) . . ?
C83 C85 H85 121.2 . . ?
C82 C83 N0 122.9(13) . . ?
C85 C83 N0 115.3(13) . . ?
C85 C83 C82 121.7(14) . . ?
C66 C67 C65 121.9(11) . . ?
C66 C67 C3B 112.4(9) . . ?
C66 C67 C68 120.5(9) . . ?
C65 C67 C3B 124.3(9) . . ?
C65 C67 C68 117.6(9) . . ?
C71 C72 H72 125.2 . . ?
C88 C72 C71 109.6(16) . . ?
C88 C72 H72 125.2 . . ?
S0 C88 H88 124.1 . . ?
C72 C88 S0 111.9(14) . . ?
C72 C88 H88 124.1 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O3A C81 H81A 109.5 . . ?
O3A C81 H81B 109.5 . . ?
O3A C81 H81C 109.5 . . ?
O1 C3B C67 128.4(8) . . ?
O1 C3B O3A 102.6(10) . . ?
O3A C3B C67 122.1(8) . . ?
C68 O2 C69 128.1(14) . . ?
O0B C68 C67 123.6(8) . . ?
O0B C68 O2 125.4(9) . . ?
O2 C68 C67 111.0(7) . . ?
C3B O3A C81 116.1(14) . . ?
O2 C69 H69A 109.5 . . ?
O2 C69 H69B 109.5 . . ?
O2 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C76 C73 H73 122.2 . . ?
C76 C73 C79 116(2) . . ?
C79 C73 H73 122.2 . . ?
C02N C76 H76 116.3 . . ?
C73 C76 C02N 127(2) . . ?
C73 C76 H76 116.3 . . ?
C03B C79 H79 121.1 . . ?
C73 C79 C03B 117.9(19) . . ?
C73 C79 H79 121.1 . . ?
C031 N5 C029 96.6(17) . . ?
C1G N5 C029 126(2) . . ?
C1G N5 C031 137(2) . . ?
C1G C1I H1I 120.0 . . ?
C1G C1I C84 120.0 . . ?
C84 C1I H1I 120.0 . . ?
N5 C1G C1I 114.4(17) . . ?
N5 C1G C1E 125.5(18) . . ?
C1I C1G C1E 120.0 . . ?
C1G C1E H1E 120.0 . . ?
C1D C1E C1G 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1F C1D C1E 120.0 . . ?
C1F C1D H1D 120.0 . . ?
C1D C1F H1F 120.0 . . ?
C1D C1F C84 120.0 . . ?
C84 C1F H1F 120.0 . . ?
C82 C84 C86 112.9(13) . . ?
C82 C84 H84 123.5 . . ?
C86 C84 H84 123.5 . . ?
C1I C84 H84A 120.0 . . ?
C1F C84 C1I 120.0 . . ?
C1F C84 H84A 120.0 . . ?
C1J C1H C03A 119(3) . . ?
C1J C1H C90 120.0 . . ?
C90 C1H C03A 120(3) . . ?
C1H C1J H1J 120.0 . . ?
C1K C1J C1H 120.0 . . ?
C1K C1J H1J 120.0 . . ?
C1J C1K H1K 120.0 . . ?
C1J C1K C1L 120.0 . . ?
C1L C1K H1K 120.0 . . ?
C1K C1L H1L 120.0 . . ?
C91 C1L C1K 120.0 . . ?
C91 C1L H1L 120.0 . . ?
C1L C91 C90 120.0 . . ?
C1L C91 C92 132(3) . . ?
C90 C91 C92 108(3) . . ?
C1H C90 H90 120.0 . . ?
C91 C90 C1H 120.0 . . ?
C91 C90 H90 120.0 . . ?
N31 C94 C93 172(5) . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
N30 C96 C95 177(3) . . ?
O35 C92 C91 138(3) . . ?
O35 C92 O14 100(2) . . ?
O14 C92 C91 122(3) . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C80 S2 C19A 89.3(11) . . ?
C035 C80 S2 114.7(11) . . ?
C1M C80 C035 130.3(18) . . ?
C1M C80 S2 114.6(15) . . ?
C80 C1M H1M 125.7 . . ?
C80 C1M C1N 109(2) . . ?
C1N C1M H1M 125.7 . . ?
C1M C1N H1N 125.0 . . ?
C19A C1N C1M 110.0(17) . . ?
C19A C1N H1N 125.0 . . ?
S2 C19A H19A 121.6 . . ?
C1N C19A S2 116.9(19) . . ?
C1N C19A H19A 121.6 . . ?
C92 O14 C102 128(3) . . ?
O14 C102 H10A 109.5 . . ?
O14 C102 H10B 109.5 . . ?
O14 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C103 O5 C104 110(2) . . ?
O5 C104 H10D 109.5 . . ?
O5 C104 H10E 109.5 . . ?
O5 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
O5 C103 C70 107(2) . . ?
O6 C103 C70 129(3) . . ?
O6 C103 O5 124(3) . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
N108 C109 C110 170(4) . . ?
N111 C108 C112 173(4) . . ?
C108 C112 H11D 109.5 . . ?
C108 C112 H11E 109.5 . . ?
C108 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 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 O4 C61 C62 -176.5(6) . . . . ?
Ir1 O4 C61 C60 3.9(9) . . . . ?
Ir1 O3 C59 C58 165.0(4) . . . . ?
Ir1 O3 C59 C60 -16.4(9) . . . . ?
Ir1 N1 C7 N2 173.0(4) . . . . ?
Ir1 N1 C7 C6 -13.1(7) . . . . ?
Ir1 N1 C27 C14 -173.0(5) . . . . ?
Ir1 N1 C27 C26 14.2(11) . . . . ?
Ir1 N3 C34 N4 169.0(4) . . . . ?
Ir1 N3 C34 C33 -14.0(8) . . . . ?
Ir1 N3 C54 C41 -164.8(5) . . . . ?
Ir1 N3 C54 C53 19.0(12) . . . . ?
Ir1 C28 C33 C34 14.0(7) . . . . ?
Ir1 C28 C33 C32 -167.9(5) . . . . ?
Ir1 C28 C29 C30 166.7(6) . . . . ?
Ir1 C1 C6 C7 13.2(7) . . . . ?
Ir1 C1 C6 C5 -169.8(6) . . . . ?
Ir1 C1 C2 C3 169.1(6) . . . . ?
Ir2 O007 C03A C03E -0.4(10) . . . . ?
Ir2 O007 C03A C89 -175.2(10) . . . . ?
Ir2 O007 C03A C1H -180.0(16) . . . . ?
Ir2 O009 C035 C97 -159.4(13) . . . . ?
Ir2 O009 C035 C03E 14.9(12) . . . . ?
Ir2 O009 C035 C80 -165.9(9) . . . . ?
Ir2 N00A C00T N00B -169.4(5) . . . . ?
Ir2 N00A C00T C01K 14.1(8) . . . . ?
Ir2 N00A C01B C012 -17.5(12) . . . . ?
Ir2 N00A C01B C016 165.4(6) . . . . ?
Ir2 N00E C01Q C01W -29.5(13) . . . . ?
Ir2 N00E C01Q C029 158.3(7) . . . . ?
Ir2 N00E C031 N0 -157.3(9) . . . . ?
Ir2 N00E C031 C78 30.5(16) . . . . ?
Ir2 N00E C031 C105 10.5(17) . . . . ?
Ir2 N00E C031 N5 175.2(13) . . . . ?
Ir2 C011 C01K C00T -11.0(7) . . . . ?
Ir2 C011 C01K C01T 172.4(6) . . . . ?
Ir2 C011 C021 C019 -173.8(6) . . . . ?
Ir2 C75 C78 C031 4.7(12) . . . . ?
Ir2 C75 C78 C1A -180(2) . . . . ?
O4 C61 C62 C66 -0.9(15) . . . . ?
O4 C61 C62 C63 -178.6(11) . . . . ?
O4 C61 C60 C59 10.1(11) . . . . ?
O3 C59 C58 S003 -8.1(8) . . . . ?
O3 C59 C58 C57 170.9(7) . . . . ?
O3 C59 C60 C61 -3.0(11) . . . . ?
N1 C7 C6 C1 0.4(9) . . . . ?
N1 C7 C6 C5 -176.4(7) . . . . ?
O007 C03A C03E C035 -12.6(13) . . . . ?
O007 C03A C89 S0 -15.5(17) . . . . ?
O007 C03A C89 C71 158.1(16) . . . . ?
O007 C03A C1H C1J 152.8(14) . . . . ?
O007 C03A C1H C90 -20(2) . . . . ?
N3 C34 C33 C28 0.7(9) . . . . ?
N3 C34 C33 C32 -177.3(7) . . . . ?
N3 C54 C53 C52 8.1(11) . . . . ?
N3 C54 C53 C48 -173.8(7) . . . . ?
O009 C035 C03E C03A 4.8(14) . . . . ?
O009 C035 C80 S2 -1.9(16) . . . . ?
O009 C035 C80 C1M -174.1(16) . . . . ?
N00A C00T C01K C011 -2.5(9) . . . . ?
N00A C00T C01K C01T 173.8(7) . . . . ?
N00B C00T C01K C011 -178.3(7) . . . . ?
N00B C00T C01K C01T -1.9(13) . . . . ?
N00B C00Y C022 C033 -174.4(6) . . . . ?
N00B C00Y C02H C032 174.9(6) . . . . ?
N00B C016 C01B N00A 1.8(8) . . . . ?
N00B C016 C01B C012 -175.5(6) . . . . ?
N00B C016 C02C C01O -174.5(7) . . . . ?
N00B C016 C02C C02Z 0.5(12) . . . . ?
N2 C14 C15 C16 7.7(12) . . . . ?
N2 C14 C15 C20 -173.0(6) . . . . ?
N2 C14 C27 N1 -1.4(7) . . . . ?
N2 C14 C27 C26 172.1(6) . . . . ?
N2 C7 C6 C1 172.9(7) . . . . ?
N2 C7 C6 C5 -3.9(13) . . . . ?
N2 C8 C9 C10 176.2(6) . . . . ?
N2 C8 C13 C12 -177.2(6) . . . . ?
C19B C99 C98 C97 0.0 . . . . ?
C19B C70 C103 O5 16(3) . . . . ?
C19B C70 C103 O6 -174(4) . . . . ?
C99 C19B C70 C101 0.0 . . . . ?
C99 C19B C70 C103 167(2) . . . . ?
C99 C98 C97 C101 0.0 . . . . ?
C99 C98 C97 C035 -177(2) . . . . ?
C98 C97 C101 C70 0.0 . . . . ?
C98 C97 C035 O009 -157.3(15) . . . . ?
C98 C97 C035 C03E 28(2) . . . . ?
C97 C101 C70 C19B 0.0 . . . . ?
C97 C101 C70 C103 -166(2) . . . . ?
C97 C035 C03E C03A 178.2(16) . . . . ?
C101 C97 C035 O009 25.5(18) . . . . ?
C101 C97 C035 C03E -149.0(13) . . . . ?
C101 C70 C103 O5 -177.1(14) . . . . ?
C101 C70 C103 O6 -7(5) . . . . ?
C70 C19B C99 C98 0.0 . . . . ?
N00E C01Q C01W C02N -177.8(7) . . . . ?
N00E C01Q C01W C03B -1.3(13) . . . . ?
N00E C01Q C029 C01L -176.4(7) . . . . ?
N00E C01Q C029 N0 -5.5(11) . . . . ?
N00E C01Q C029 N5 19.9(14) . . . . ?
N00E C031 C78 C75 -23.7(15) . . . . ?
N00E C031 C78 C1A 161.3(15) . . . . ?
N00E C031 C105 C106 174.9(14) . . . . ?
N00E C031 C105 C0 5.5(15) . . . . ?
N00E C031 N5 C029 28(2) . . . . ?
N00E C031 N5 C1G -155(3) . . . . ?
N4 C34 C33 C28 176.9(7) . . . . ?
N4 C34 C33 C32 -1.0(12) . . . . ?
N4 C41 C54 N3 -1.6(7) . . . . ?
N4 C41 C54 C53 175.0(6) . . . . ?
N4 C41 C42 C47 174.5(7) . . . . ?
N4 C41 C42 C43 -6.3(12) . . . . ?
N4 C35 C40 C39 178.5(8) . . . . ?
N4 C35 C36 C37 -179.4(7) . . . . ?
C14 N2 C7 N1 4.0(7) . . . . ?
C14 N2 C7 C6 -169.0(7) . . . . ?
C14 N2 C8 C9 74.7(9) . . . . ?
C14 N2 C8 C13 -106.5(8) . . . . ?
C14 C15 C16 C17 -179.5(7) . . . . ?
C14 C15 C20 C21 -0.5(9) . . . . ?
C14 C15 C20 C19 180.0(6) . . . . ?
C7 N1 C27 C14 3.8(7) . . . . ?
C7 N1 C27 C26 -169.0(7) . . . . ?
C7 N2 C14 C15 177.5(7) . . . . ?
C7 N2 C14 C27 -1.4(7) . . . . ?
C7 N2 C8 C9 -96.3(8) . . . . ?
C7 N2 C8 C13 82.5(9) . . . . ?
C7 C6 C5 C4 175.0(8) . . . . ?
C28 C33 C32 C31 -2.0(11) . . . . ?
C28 C29 C30 C31 2.4(11) . . . . ?
C21 C26 C27 N1 174.3(6) . . . . ?
C21 C26 C27 C14 2.2(9) . . . . ?
C21 C20 C19 C18 179.2(7) . . . . ?
C21 C22 C23 C24 0.3(12) . . . . ?
S0 C89 C71 C72 -3.8(17) . . . . ?
C34 N3 C54 C41 2.2(7) . . . . ?
C34 N3 C54 C53 -174.0(7) . . . . ?
C34 N4 C41 C54 0.4(7) . . . . ?
C34 N4 C41 C42 -177.8(7) . . . . ?
C34 N4 C35 C40 -86.1(10) . . . . ?
C34 N4 C35 C36 92.7(10) . . . . ?
C34 C33 C32 C31 175.8(7) . . . . ?
C41 N4 C34 N3 1.0(8) . . . . ?
C41 N4 C34 C33 -175.5(7) . . . . ?
C41 N4 C35 C40 102.0(10) . . . . ?
C41 N4 C35 C36 -79.2(11) . . . . ?
C41 C54 C53 C52 -167.7(7) . . . . ?
C41 C54 C53 C48 10.4(10) . . . . ?
C41 C42 C47 C48 9.4(10) . . . . ?
C41 C42 C47 C46 -173.8(7) . . . . ?
C41 C42 C43 C44 177.1(7) . . . . ?
C52 C53 C48 C47 173.9(6) . . . . ?
C52 C53 C48 C49 -2.3(10) . . . . ?
C15 C14 C27 N1 179.6(6) . . . . ?
C15 C14 C27 C26 -6.8(10) . . . . ?
C15 C16 C17 C18 0.1(11) . . . . ?
C15 C20 C19 C18 -1.3(11) . . . . ?
C33 C28 C29 C30 -3.8(10) . . . . ?
C33 C32 C31 C30 0.4(12) . . . . ?
C25 C26 C27 N1 0.9(11) . . . . ?
C25 C26 C27 C14 -171.2(6) . . . . ?
C25 C24 C23 C22 -0.8(12) . . . . ?
C1 C6 C5 C4 -1.5(12) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
C26 C21 C20 C15 -3.6(10) . . . . ?
C26 C21 C20 C19 175.8(6) . . . . ?
C26 C21 C22 C23 1.4(11) . . . . ?
C26 C25 C24 C23 -0.3(11) . . . . ?
C00T N00A C01B C012 174.3(7) . . . . ?
C00T N00A C01B C016 -2.8(8) . . . . ?
C00T N00B C00Y C022 -89.1(9) . . . . ?
C00T N00B C00Y C02H 93.0(9) . . . . ?
C00T N00B C016 C01B -0.2(8) . . . . ?
C00T N00B C016 C02C 172.5(7) . . . . ?
C00T C01K C01T C01F -174.1(7) . . . . ?
C54 N3 C34 N4 -2.0(8) . . . . ?
C54 N3 C34 C33 175.0(6) . . . . ?
C54 C41 C42 C47 -3.4(10) . . . . ?
C54 C41 C42 C43 175.7(7) . . . . ?
C54 C53 C48 C47 -4.3(10) . . . . ?
C54 C53 C48 C49 179.5(6) . . . . ?
C27 N1 C7 N2 -4.8(7) . . . . ?
C27 N1 C7 C6 169.0(6) . . . . ?
C27 C14 C15 C16 -173.6(7) . . . . ?
C27 C14 C15 C20 5.8(10) . . . . ?
C16 C15 C20 C21 178.9(6) . . . . ?
C16 C15 C20 C19 -0.6(10) . . . . ?
C20 C21 C26 C25 176.5(6) . . . . ?
C20 C21 C26 C27 2.8(9) . . . . ?
C20 C21 C22 C23 -177.5(7) . . . . ?
C20 C15 C16 C17 1.1(11) . . . . ?
C00Y N00B C00T N00A -173.2(6) . . . . ?
C00Y N00B C00T C01K 2.7(12) . . . . ?
C00Y N00B C016 C01B 171.5(6) . . . . ?
C00Y N00B C016 C02C -15.8(12) . . . . ?
C00Y C022 C033 C037 -1.5(11) . . . . ?
C00Y C02H C032 C037 0.5(12) . . . . ?
C53 C52 C51 C50 1.6(12) . . . . ?
C53 C48 C47 C42 -5.7(11) . . . . ?
C53 C48 C47 C46 177.6(7) . . . . ?
C53 C48 C49 C50 1.4(11) . . . . ?
C29 C28 C33 C34 -174.5(6) . . . . ?
C29 C28 C33 C32 3.6(10) . . . . ?
C29 C30 C31 C32 -0.6(12) . . . . ?
C011 C01K C01T C01F 1.9(11) . . . . ?
C012 C01A C01O C025 -172.9(7) . . . . ?
C012 C01A C01O C02C 6.8(11) . . . . ?
C012 C01A C01R C02I -3.6(12) . . . . ?
C012 C020 C02G C02I 0.0(13) . . . . ?
C22 C21 C26 C25 -2.4(10) . . . . ?
C22 C21 C26 C27 -176.1(6) . . . . ?
C22 C21 C20 C15 175.2(7) . . . . ?
C22 C21 C20 C19 -5.3(10) . . . . ?
C6 C1 C2 C3 -1.8(10) . . . . ?
C6 C5 C4 C3 -0.1(13) . . . . ?
C48 C47 C46 C45 171.2(8) . . . . ?
C016 N00B C00T N00A -1.6(8) . . . . ?
C016 N00B C00T C01K 174.3(7) . . . . ?
C016 N00B C00Y C022 100.9(8) . . . . ?
C016 N00B C00Y C02H -77.0(9) . . . . ?
C016 C02C C02Z C038 -174.3(8) . . . . ?
C42 C41 C54 N3 176.7(6) . . . . ?
C42 C41 C54 C53 -6.7(11) . . . . ?
C42 C47 C46 C45 -5.6(12) . . . . ?
C42 C43 C44 C45 -1.3(13) . . . . ?
C8 N2 C14 C15 5.2(11) . . . . ?
C8 N2 C14 C27 -173.7(6) . . . . ?
C8 N2 C7 N1 176.4(6) . . . . ?
C8 N2 C7 C6 3.5(11) . . . . ?
C8 C9 C10 C11 2.4(11) . . . . ?
C8 C13 C12 C11 -0.4(12) . . . . ?
C019 C01F C01T C01K 0.1(12) . . . . ?
C01A C012 C01B N00A 173.3(7) . . . . ?
C01A C012 C01B C016 -9.9(10) . . . . ?
C01A C012 C020 C02G -2.3(11) . . . . ?
C01A C01O C025 C02X -178.1(7) . . . . ?
C01A C01O C02C C016 -6.0(10) . . . . ?
C01A C01O C02C C02Z 178.7(7) . . . . ?
C01A C01R C02I C02G 1.4(13) . . . . ?
C01B N00A C00T N00B 2.7(8) . . . . ?
C01B N00A C00T C01K -173.8(6) . . . . ?
C01B C012 C01A C01O 1.1(10) . . . . ?
C01B C012 C01A C01R 180.0(6) . . . . ?
C01B C012 C020 C02G -177.9(7) . . . . ?
C01B C016 C02C C01O -3.0(10) . . . . ?
C01B C016 C02C C02Z 172.1(7) . . . . ?
C61 C62 C66 C67 175.7(11) . . . . ?
C61 C62 C63 C64 178.4(11) . . . . ?
C24 C25 C26 C21 1.9(10) . . . . ?
C24 C25 C26 C27 175.2(7) . . . . ?
C9 C8 C13 C12 1.6(11) . . . . ?
C01F C019 C021 C011 2.8(13) . . . . ?
C2 C1 C6 C7 -174.6(6) . . . . ?
C2 C1 C6 C5 2.5(10) . . . . ?
C2 C3 C4 C5 0.8(13) . . . . ?
C57 C56 C55 S003 1.5(11) . . . . ?
C62 C61 C60 C59 -169.6(8) . . . . ?
C62 C66 C67 C65 14(2) . . . . ?
C62 C66 C67 C3B -179.0(11) . . . . ?
C62 C66 C67 C68 -165.0(11) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C01K C011 C021 C019 -0.8(11) . . . . ?
C01L C01V C02N C01W 6.9(12) . . . . ?
C01L C01V C02N C03F 177.6(10) . . . . ?
C01L C01V C02N C76 -150(2) . . . . ?
C01L C01V C02Q C02D 0.7(11) . . . . ?
C01L C029 N0 C031 -178.4(10) . . . . ?
C01L C029 N0 C83 -6(2) . . . . ?
C01L C029 N5 C031 169.7(11) . . . . ?
C01L C029 N5 C1G -8(4) . . . . ?
C47 C48 C49 C50 -174.7(7) . . . . ?
C47 C42 C43 C44 -3.8(12) . . . . ?
C47 C46 C45 C44 0.8(14) . . . . ?
C01O C01A C01R C02I 175.2(7) . . . . ?
C01O C025 C02X C038 -1.7(13) . . . . ?
C01O C02C C02Z C038 0.6(12) . . . . ?
C01Q N00E C031 N0 9.7(12) . . . . ?
C01Q N00E C031 C78 -162.5(14) . . . . ?
C01Q N00E C031 C105 177.5(14) . . . . ?
C01Q N00E C031 N5 -17.8(15) . . . . ?
C01Q C01W C02N C01V -2.1(11) . . . . ?
C01Q C01W C02N C03F -172.7(10) . . . . ?
C01Q C01W C02N C76 157(2) . . . . ?
C01Q C01W C03B C03O 171.9(10) . . . . ?
C01Q C01W C03B C79 -148(2) . . . . ?
C01Q C029 N0 C031 11.4(14) . . . . ?
C01Q C029 N0 C83 -176.8(13) . . . . ?
C01Q C029 N5 C031 -27.3(19) . . . . ?
C01Q C029 N5 C1G 155(3) . . . . ?
C01R C01A C01O C025 8.2(11) . . . . ?
C01R C01A C01O C02C -172.1(7) . . . . ?
C35 N4 C34 N3 -172.3(7) . . . . ?
C35 N4 C34 C33 11.2(12) . . . . ?
C35 N4 C41 C54 173.5(8) . . . . ?
C35 N4 C41 C42 -4.7(12) . . . . ?
C35 C40 C39 C38 1.5(13) . . . . ?
C35 C36 C37 C38 0.4(13) . . . . ?
C01V C01L C029 C01Q -5.4(12) . . . . ?
C01V C01L C029 N0 -174.1(11) . . . . ?
C01V C01L C029 N5 154.7(16) . . . . ?
C01V C01L C034 C030 3.5(14) . . . . ?
C01V C02N C03F C03Q -178.8(12) . . . . ?
C01V C02N C76 C73 166(3) . . . . ?
C01W C01Q C029 C01L 10.5(13) . . . . ?
C01W C01Q C029 N0 -178.6(9) . . . . ?
C01W C01Q C029 N5 -153.2(12) . . . . ?
C01W C02N C03F C03Q -8.0(19) . . . . ?
C01W C02N C76 C73 8(5) . . . . ?
C01W C03B C03O C03Q 10(2) . . . . ?
C01W C03B C79 C73 -23(4) . . . . ?
C43 C42 C47 C48 -169.8(7) . . . . ?
C43 C42 C47 C46 7.0(11) . . . . ?
C43 C44 C45 C46 2.8(14) . . . . ?
C17 C18 C19 C20 2.6(12) . . . . ?
C020 C012 C01A C01O -174.9(7) . . . . ?
C020 C012 C01A C01R 4.0(10) . . . . ?
C020 C012 C01B N00A -10.9(12) . . . . ?
C020 C012 C01B C016 165.8(7) . . . . ?
C020 C02G C02I C01R 0.5(13) . . . . ?
C021 C011 C01K C00T 175.0(6) . . . . ?
C021 C011 C01K C01T -1.6(10) . . . . ?
C021 C019 C01F C01T -2.5(13) . . . . ?
C022 C00Y C02H C032 -2.9(11) . . . . ?
C022 C033 C037 C032 -0.7(13) . . . . ?
C025 C01O C02C C016 173.8(6) . . . . ?
C025 C01O C02C C02Z -1.6(10) . . . . ?
C025 C02X C038 C02Z 0.6(13) . . . . ?
C58 S003 C55 C56 -2.3(8) . . . . ?
C58 C57 C56 C55 0.3(10) . . . . ?
C58 C59 C60 C61 175.5(6) . . . . ?
C66 C62 C63 C64 1(2) . . . . ?
C66 C67 C3B O1 -159.9(13) . . . . ?
C66 C67 C3B O3A -14.4(16) . . . . ?
C66 C67 C68 O0B -176.7(14) . . . . ?
C66 C67 C68 O2 1.9(15) . . . . ?
C19 C18 C17 C16 -2.0(12) . . . . ?
C029 C01L C01V C02N -3.2(11) . . . . ?
C029 C01L C01V C02Q 175.7(7) . . . . ?
C029 C01L C034 C030 -175.1(9) . . . . ?
C029 C01Q C01W C02N -6.3(11) . . . . ?
C029 C01Q C01W C03B 170.2(9) . . . . ?
C029 N0 C031 N00E -13.5(15) . . . . ?
C029 N0 C031 C78 156.9(19) . . . . ?
C029 N0 C83 C82 -79.3(19) . . . . ?
C029 N0 C83 C85 96.5(17) . . . . ?
C029 N5 C1G C1I 88(3) . . . . ?
C029 N5 C1G C1E -89(3) . . . . ?
C51 C52 C53 C54 178.9(7) . . . . ?
C51 C52 C53 C48 0.9(11) . . . . ?
C51 C50 C49 C48 1.1(13) . . . . ?
C49 C48 C47 C42 170.3(7) . . . . ?
C49 C48 C47 C46 -6.4(11) . . . . ?
C49 C50 C51 C52 -2.6(13) . . . . ?
C02C C016 C01B N00A -171.3(6) . . . . ?
C02C C016 C01B C012 11.3(11) . . . . ?
C02C C01O C025 C02X 2.2(11) . . . . ?
C02C C02Z C038 C02X -0.1(13) . . . . ?
C02D C030 C034 C01L -1.4(14) . . . . ?
N0 C031 C78 C75 166.4(17) . . . . ?
N0 C031 C78 C1A -9(3) . . . . ?
C63 C62 C66 C67 -6(2) . . . . ?
C63 C64 C65 C67 9(2) . . . . ?
C02H C00Y C022 C033 3.4(11) . . . . ?
C02H C032 C037 C033 1.2(13) . . . . ?
C60 C61 C62 C66 178.8(10) . . . . ?
C60 C61 C62 C63 1.1(17) . . . . ?
C60 C59 C58 S003 173.2(5) . . . . ?
C60 C59 C58 C57 -7.8(11) . . . . ?
C40 C35 C36 C37 -0.6(13) . . . . ?
C40 C39 C38 C37 -1.7(14) . . . . ?
C02N C01V C02Q C02D 179.6(7) . . . . ?
C02N C01W C03B C03O -11.7(15) . . . . ?
C02N C01W C03B C79 29(2) . . . . ?
C02N C03F C03Q C03O 6(2) . . . . ?
C02Q C01V C02N C01W -171.9(7) . . . . ?
C02Q C01V C02N C03F -1.3(13) . . . . ?
C02Q C01V C02N C76 31(2) . . . . ?
C02Q C02D C030 C034 -1.2(13) . . . . ?
C10 C11 C12 C13 0.3(13) . . . . ?
C56 C57 C58 S003 -2.0(8) . . . . ?
C56 C57 C58 C59 178.9(7) . . . . ?
C64 C65 C67 C66 -15(2) . . . . ?
C64 C65 C67 C3B 179.2(11) . . . . ?
C64 C65 C67 C68 163.7(11) . . . . ?
C13 C8 C9 C10 -2.6(10) . . . . ?
C030 C02D C02Q C01V 1.6(12) . . . . ?
C031 N00E C01Q C01W 169.6(9) . . . . ?
C031 N00E C01Q C029 -2.6(10) . . . . ?
C031 N0 C83 C82 91.3(18) . . . . ?
C031 N0 C83 C85 -92.9(17) . . . . ?
C031 C78 C1A C1B 175(2) . . . . ?
C031 C105 C106 C107 -169(2) . . . . ?
C031 C105 C0 Ir2 -19.2(12) . . . . ?
C031 C105 C0 C77 170.0(19) . . . . ?
C031 N5 C1G C1I -89(4) . . . . ?
C031 N5 C1G C1E 94(4) . . . . ?
C034 C01L C01V C02N 178.0(8) . . . . ?
C034 C01L C01V C02Q -3.1(11) . . . . ?
C034 C01L C029 C01Q 173.3(9) . . . . ?
C034 C01L C029 N0 4.6(17) . . . . ?
C034 C01L C029 N5 -27(2) . . . . ?
C035 C97 C101 C70 177(2) . . . . ?
C035 C80 C1M C1N 179.7(16) . . . . ?
C36 C35 C40 C39 -0.3(14) . . . . ?
C03A C89 C71 C72 -177.5(19) . . . . ?
C03A C1H C1J C1K -173(3) . . . . ?
C03A C1H C90 C91 173(3) . . . . ?
C03B C01W C02N C01V -178.8(8) . . . . ?
C03B C01W C02N C03F 10.6(14) . . . . ?
C03B C01W C02N C76 -20(2) . . . . ?
C03B C03O C03Q C03F -8(2) . . . . ?
C100 C75 C78 C031 -176(2) . . . . ?
C100 C75 C78 C1A 0.0 . . . . ?
C75 C100 C1C C1B 0.0 . . . . ?
C75 C78 C1A C1B 0.0 . . . . ?
C78 C1A C1B C1C 0.0 . . . . ?
C1A C1B C1C C100 0.0 . . . . ?
C1C C100 C75 Ir2 180(2) . . . . ?
C1C C100 C75 C78 0.0 . . . . ?
C12 C11 C10 C9 -1.4(13) . . . . ?
C03E C035 C80 S2 177.4(9) . . . . ?
C03E C035 C80 C1M 5(2) . . . . ?
C03E C03A C89 S0 169.0(9) . . . . ?
C03E C03A C89 C71 -17(2) . . . . ?
C03E C03A C1H C1J -27(2) . . . . ?
C03E C03A C1H C90 160.4(9) . . . . ?
C39 C38 C37 C36 0.8(14) . . . . ?
C89 S0 C88 C72 6.4(14) . . . . ?
C89 C03A C03E C035 162.7(11) . . . . ?
C89 C71 C72 C88 8.4(19) . . . . ?
C71 C72 C88 S0 -9.3(17) . . . . ?
C105 C031 N5 C029 -169.4(18) . . . . ?
C105 C031 N5 C1G 8(5) . . . . ?
C105 C106 C107 C74 0.0 . . . . ?
C106 C105 C0 Ir2 171(2) . . . . ?
C106 C105 C0 C77 0.0 . . . . ?
C106 C107 C74 C77 0.0 . . . . ?
C107 C74 C77 C0 0.0 . . . . ?
C74 C77 C0 Ir2 -169(2) . . . . ?
C74 C77 C0 C105 0.0 . . . . ?
C0 C105 C106 C107 0.0 . . . . ?
C65 C67 C3B O1 6.7(19) . . . . ?
C65 C67 C3B O3A 152.2(14) . . . . ?
C65 C67 C68 O0B 4.3(17) . . . . ?
C65 C67 C68 O2 -177.1(11) . . . . ?
C55 S003 C58 C57 2.5(6) . . . . ?
C55 S003 C58 C59 -178.4(6) . . . . ?
C86 C87 C85 C83 -2.6(17) . . . . ?
C87 C86 C84 C82 7(2) . . . . ?
C87 C85 C83 N0 -170.5(12) . . . . ?
C87 C85 C83 C82 5(2) . . . . ?
C83 N0 C031 N00E 174.5(13) . . . . ?
C83 N0 C031 C78 -15(3) . . . . ?
C83 C82 C84 C86 -4(2) . . . . ?
C67 C3B O3A C81 174.0(15) . . . . ?
C88 S0 C89 C03A 173.9(13) . . . . ?
C88 S0 C89 C71 -1.2(14) . . . . ?
O1 C3B O3A C81 -33(2) . . . . ?
C69 O2 C68 C67 -172.2(10) . . . . ?
C69 O2 C68 O0B 6.4(15) . . . . ?
C76 C73 C79 C03B 9(5) . . . . ?
C79 C73 C76 C02N -2(6) . . . . ?
N5 C031 C105 C106 13(3) . . . . ?
N5 C031 C105 C0 -157(2) . . . . ?
N5 C1G C1E C1D 176(2) . . . . ?
C1I C1G C1E C1D 0.0 . . . . ?
C1G C1I C84 C1F 0.0 . . . . ?
C1G C1E C1D C1F 0.0 . . . . ?
C1E C1D C1F C84 0.0 . . . . ?
C1D C1F C84 C1I 0.0 . . . . ?
C84 C82 C83 N0 173.5(14) . . . . ?
C84 C82 C83 C85 -2(2) . . . . ?
C84 C86 C87 C85 -3.6(17) . . . . ?
C84 C1I C1G N5 -177(2) . . . . ?
C84 C1I C1G C1E 0.0 . . . . ?
O35 C92 O14 C102 11(5) . . . . ?
C1H C03A C03E C035 166.9(18) . . . . ?
C1H C1J C1K C1L 0.0 . . . . ?
C1J C1H C90 C91 0.0 . . . . ?
C1J C1K C1L C91 0.0 . . . . ?
C1K C1L C91 C90 0.0 . . . . ?
C1K C1L C91 C92 -179(2) . . . . ?
C1L C91 C90 C1H 0.0 . . . . ?
C1L C91 C92 O35 164(4) . . . . ?
C1L C91 C92 O14 -11(4) . . . . ?
C91 C92 O14 C102 -173(3) . . . . ?
C90 C1H C1J C1K 0.0 . . . . ?
C90 C91 C92 O35 -15(5) . . . . ?
C90 C91 C92 O14 170(3) . . . . ?
C92 C91 C90 C1H 179.1(16) . . . . ?
S2 C80 C1M C1N 7(2) . . . . ?
C80 C035 C03E C03A -174.5(10) . . . . ?
C80 S2 C19A C1N -1.0(18) . . . . ?
C80 C1M C1N C19A -8(2) . . . . ?
C1M C1N C19A S2 5(2) . . . . ?
C19A S2 C80 C035 -177.7(13) . . . . ?
C19A S2 C80 C1M -4.2(16) . . . . ?
C104 O5 C103 C70 -178(2) . . . . ?
C104 O5 C103 O6 11(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, CH3CN'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_st2102d
_database_code_depnum_ccdc_archive 'CCDC 2052172'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H64 Cl2 F4 Ir2 N8'
_chemical_formula_sum            'C108 H64 Cl2 F4 Ir2 N8'
_chemical_formula_weight         2004.97
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.578(10)
_cell_length_b                   24.131(8)
_cell_length_c                   20.493(8)
_cell_angle_alpha                90
_cell_angle_beta                 126.799(9)
_cell_angle_gamma                90
_cell_volume                     11712(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7100
_cell_measurement_temperature    230.0
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.483
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.6941.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28161
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.720
_diffrn_ambient_temperature      230.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_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                6522
_reflns_number_total             10334
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.569
_refine_diff_density_min         -2.598
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      0.979
_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)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C5(H5), C16(H16), C36(H36), C19(H19), C23(H23), C25(H25), C22(H22),
 C4(H4), C24(H24), C9(H9), C2(H2), C12(H12), C32(H32), C40(H40), C52(H52),
 C29(H29), C10(H10), C37(H37), C39(H39), C38(H38), C11(H11), C43(H43), C18(H18),
  C31(H31), C17(H17), C44(H44), C46(H46), C49(H49), C51(H51), C50(H50), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.500000 0.40038(2) 0.750000 0.03124(14) Uani 1 2 d S T P . .
Ir2 Ir 0.500000 0.23538(2) 0.750000 0.03587(15) Uani 1 2 d S T P . .
Cl1 Cl 0.43426(6) 0.31789(7) 0.71571(10) 0.0262(4) Uani 1 1 d . . . . .
F1 F 0.6499(2) 0.5542(2) 0.9546(3) 0.0696(16) Uani 1 1 d . . . . .
N1 N 0.5029(2) 0.4074(2) 0.6507(4) 0.0307(15) Uani 1 1 d . . . . .
N3 N 0.4511(2) 0.2270(3) 0.6234(4) 0.0412(18) Uani 1 1 d . . . . .
N2 N 0.5587(2) 0.4278(3) 0.6145(4) 0.0348(15) Uani 1 1 d . . . . .
N4 N 0.3681(3) 0.1989(3) 0.5144(4) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.6138(3) 0.4918(3) 0.5931(5) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.582472 0.515420 0.561866 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6103(3) 0.4433(3) 0.6253(5) 0.0363(19) Uani 1 1 d . . . . .
C27 C 0.4759(3) 0.3927(3) 0.5708(5) 0.0351(19) Uani 1 1 d . . . . .
C14 C 0.5109(3) 0.4036(3) 0.5483(5) 0.0354(19) Uani 1 1 d . . . . .
C5 C 0.6296(3) 0.4966(3) 0.7778(5) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.644971 0.498862 0.748933 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4180(3) 0.3732(3) 0.5111(5) 0.0354(19) Uani 1 1 d . . . . .
F2 F 0.4025(3) 0.0901(3) 0.8300(4) 0.098(2) Uani 1 1 d . . . . .
C15 C 0.4947(4) 0.3925(3) 0.4678(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.5838(3) 0.4622(3) 0.7491(4) 0.0298(17) Uani 1 1 d . . . . .
C16 C 0.5309(4) 0.4010(4) 0.4445(6) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.567742 0.414166 0.483049 0.066 Uiso 1 1 calc R U . . .
C1 C 0.5604(3) 0.4567(3) 0.7930(5) 0.041(2) Uani 1 1 d . . . . .
C53 C 0.4969(4) 0.2479(3) 0.5531(6) 0.046(2) Uani 1 1 d . . . . .
C36 C 0.2667(4) 0.2105(4) 0.4374(5) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.272388 0.248397 0.450818 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5515(3) 0.4314(3) 0.6746(5) 0.0346(18) Uani 1 1 d . . . . .
C54 C 0.4521(3) 0.2339(3) 0.5575(5) 0.037(2) Uani 1 1 d . . . . .
C19 C 0.4210(4) 0.3654(4) 0.3300(5) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.383719 0.353683 0.290233 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3079(4) 0.3420(4) 0.3936(5) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.270580 0.330431 0.353657 0.065 Uiso 1 1 calc R U . . .
C34 C 0.4010(3) 0.2044(3) 0.5971(5) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.3795(3) 0.3679(3) 0.5298(5) 0.0341(18) Uani 1 1 d . . . . .
H25 H 0.391159 0.374979 0.582892 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3446(3) 0.3481(4) 0.3738(5) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.331510 0.341253 0.319977 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4393(3) 0.3731(4) 0.4089(5) 0.043(2) Uani 1 1 d . . . . .
C4 C 0.6532(3) 0.5277(3) 0.8481(5) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.684647 0.550689 0.868101 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3251(3) 0.3526(4) 0.4700(5) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.299251 0.349333 0.482306 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4443(4) 0.1810(4) 0.7341(6) 0.049(2) Uani 1 1 d . . . . .
C21 C 0.4006(3) 0.3640(3) 0.4313(5) 0.040(2) Uani 1 1 d . . . . .
C9 C 0.6571(3) 0.4100(4) 0.6725(5) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.654850 0.377676 0.696111 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3122(3) 0.1766(4) 0.4636(5) 0.050(2) Uani 1 1 d . . . . .
C2 C 0.5853(3) 0.4893(3) 0.8635(5) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.571588 0.487321 0.894640 0.051 Uiso 1 1 calc R U . . .
C48 C 0.4865(4) 0.2446(4) 0.4764(6) 0.054(3) Uani 1 1 d . . . . .
C3 C 0.6286(3) 0.5232(3) 0.8867(5) 0.045(2) Uani 1 1 d . . . . .
C12 C 0.6636(4) 0.5042(4) 0.6076(6) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.666267 0.536943 0.585259 0.068 Uiso 1 1 calc R U . . .
C47 C 0.4317(4) 0.2301(4) 0.4054(6) 0.060(3) Uani 1 1 d . . . . .
C42 C 0.3869(4) 0.2163(4) 0.4096(6) 0.052(2) Uani 1 1 d . . . . .
C33 C 0.3924(3) 0.1796(4) 0.6526(5) 0.045(2) Uani 1 1 d . . . . .
C32 C 0.3449(3) 0.1514(4) 0.6352(6) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.310873 0.152759 0.582281 0.066 Uiso 1 1 calc R U . . .
C41 C 0.4004(4) 0.2172(4) 0.4880(5) 0.044(2) Uani 1 1 d . . . . .
C40 C 0.3043(4) 0.1211(4) 0.4427(6) 0.062(3) Uani 1 1 d . . . . .
H40 H 0.335257 0.098546 0.458315 0.074 Uiso 1 1 calc R U . . .
C52 C 0.5529(4) 0.2602(3) 0.6246(6) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.559871 0.262468 0.675700 0.060 Uiso 1 1 calc R U . . .
C29 C 0.4456(3) 0.1495(4) 0.7918(6) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.478672 0.148122 0.845665 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7070(4) 0.4235(5) 0.6856(6) 0.064(3) Uani 1 1 d . . . . .
H10 H 0.738500 0.399951 0.716233 0.077 Uiso 1 1 calc R U . . .
C37 C 0.2133(4) 0.1888(4) 0.3916(6) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.182379 0.212087 0.373531 0.067 Uiso 1 1 calc R U . . .
C39 C 0.2512(4) 0.0993(4) 0.3992(6) 0.066(3) Uani 1 1 d . . . . .
H39 H 0.245411 0.061289 0.387014 0.080 Uiso 1 1 calc R U . . .
C38 C 0.2043(4) 0.1350(5) 0.3723(6) 0.072(3) Uani 1 1 d . . . . .
H38 H 0.167437 0.120589 0.341185 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7105(4) 0.4710(4) 0.6538(6) 0.064(3) Uani 1 1 d . . . . .
H11 H 0.744659 0.481292 0.663289 0.077 Uiso 1 1 calc R U . . .
C43 C 0.3331(4) 0.2043(4) 0.3364(6) 0.069(3) Uani 1 1 d . . . . .
H43 H 0.303010 0.196101 0.338628 0.083 Uiso 1 1 calc R U . . .
C30 C 0.3998(4) 0.1210(4) 0.7710(7) 0.063(3) Uani 1 1 d . . . . .
C18 C 0.4574(5) 0.3748(5) 0.3075(6) 0.072(3) Uani 1 1 d . . . . .
H18 H 0.443859 0.370599 0.252978 0.087 Uiso 1 1 calc R U . . .
C31 C 0.3475(4) 0.1216(4) 0.6950(7) 0.067(3) Uani 1 1 d . . . . .
H31 H 0.316026 0.102897 0.684910 0.081 Uiso 1 1 calc R U . . .
C17 C 0.5126(4) 0.3901(4) 0.3661(6) 0.068(3) Uani 1 1 d . . . . .
H17 H 0.537803 0.393043 0.352639 0.082 Uiso 1 1 calc R U . . .
C44 C 0.3238(6) 0.2043(5) 0.2615(7) 0.092(4) Uani 1 1 d . . . . .
H44 H 0.287806 0.196074 0.213642 0.111 Uiso 1 1 calc R U . . .
C46 C 0.4210(5) 0.2274(4) 0.3279(7) 0.077(3) Uani 1 1 d . . . . .
H46 H 0.450899 0.233193 0.324380 0.092 Uiso 1 1 calc R U . . .
C49 C 0.5339(5) 0.2542(4) 0.4743(8) 0.070(3) Uani 1 1 d . . . . .
H49 H 0.528385 0.252491 0.424186 0.084 Uiso 1 1 calc R U . . .
C51 C 0.5967(4) 0.2689(4) 0.6183(7) 0.060(3) Uani 1 1 d . . . . .
H51 H 0.633333 0.276900 0.665040 0.072 Uiso 1 1 calc R U . . .
C50 C 0.5859(4) 0.2656(5) 0.5429(7) 0.074(3) Uani 1 1 d . . . . .
H50 H 0.615706 0.271471 0.539136 0.088 Uiso 1 1 calc R U . . .
C45 C 0.3675(6) 0.2164(5) 0.2576(7) 0.090(4) Uani 1 1 d . . . . .
H45 H 0.361118 0.217167 0.206791 0.108 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 2.5690(18) . ?
Ir1 Cl1 2.5692(18) 2_656 ?
Ir1 N1 2.095(6) . ?
Ir1 N1 2.095(6) 2_656 ?
Ir1 C1 1.982(8) . ?
Ir1 C1 1.982(8) 2_656 ?
Ir2 Cl1 2.5695(18) . ?
Ir2 Cl1 2.5695(18) 2_656 ?
Ir2 N3 2.089(7) 2_656 ?
Ir2 N3 2.089(7) . ?
Ir2 C28 1.973(9) . ?
Ir2 C28 1.973(9) 2_656 ?
F1 C3 1.358(9) . ?
N1 C27 1.369(9) . ?
N1 C7 1.341(9) . ?
N3 C54 1.380(10) . ?
N3 C34 1.350(9) . ?
N2 C8 1.455(9) . ?
N2 C14 1.372(9) . ?
N2 C7 1.373(9) . ?
N4 C34 1.364(10) . ?
N4 C35 1.430(10) . ?
N4 C41 1.424(10) . ?
C13 H13 0.9400 . ?
C13 C8 1.376(11) . ?
C13 C12 1.349(11) . ?
C8 C9 1.376(10) . ?
C27 C14 1.388(11) . ?
C27 C26 1.463(10) . ?
C14 C15 1.440(11) . ?
C5 H5 0.9400 . ?
C5 C6 1.384(10) . ?
C5 C4 1.386(11) . ?
C26 C25 1.408(10) . ?
C26 C21 1.406(11) . ?
F2 C30 1.381(11) . ?
C15 C16 1.424(11) . ?
C15 C20 1.412(11) . ?
C6 C1 1.433(10) . ?
C6 C7 1.432(10) . ?
C16 H16 0.9400 . ?
C16 C17 1.379(12) . ?
C1 C2 1.403(11) . ?
C53 C54 1.420(11) . ?
C53 C48 1.411(12) . ?
C53 C52 1.439(12) . ?
C36 H36 0.9400 . ?
C36 C35 1.379(12) . ?
C36 C37 1.371(11) . ?
C54 C41 1.386(11) . ?
C19 H19 0.9400 . ?
C19 C20 1.376(11) . ?
C19 C18 1.419(13) . ?
C23 H23 0.9400 . ?
C23 C22 1.375(12) . ?
C23 C24 1.350(11) . ?
C34 C33 1.437(11) . ?
C25 H25 0.9400 . ?
C25 C24 1.367(10) . ?
C22 H22 0.9400 . ?
C22 C21 1.393(11) . ?
C20 C21 1.483(11) . ?
C4 H4 0.9400 . ?
C4 C3 1.364(11) . ?
C24 H24 0.9400 . ?
C28 C33 1.441(12) . ?
C28 C29 1.388(12) . ?
C9 H9 0.9400 . ?
C9 C10 1.374(11) . ?
C35 C40 1.383(12) . ?
C2 H2 0.9400 . ?
C2 C3 1.344(11) . ?
C48 C47 1.429(13) . ?
C48 C49 1.447(13) . ?
C12 H12 0.9400 . ?
C12 C11 1.375(13) . ?
C47 C42 1.419(13) . ?
C47 C46 1.422(13) . ?
C42 C41 1.403(12) . ?
C42 C43 1.415(12) . ?
C33 C32 1.401(11) . ?
C32 H32 0.9400 . ?
C32 C31 1.382(13) . ?
C40 H40 0.9400 . ?
C40 C39 1.364(12) . ?
C52 H52 0.9400 . ?
C52 C51 1.394(12) . ?
C29 H29 0.9400 . ?
C29 C30 1.341(12) . ?
C10 H10 0.9400 . ?
C10 C11 1.352(13) . ?
C37 H37 0.9400 . ?
C37 C38 1.337(13) . ?
C39 H39 0.9400 . ?
C39 C38 1.431(14) . ?
C38 H38 0.9400 . ?
C11 H11 0.9400 . ?
C43 H43 0.9400 . ?
C43 C44 1.389(15) . ?
C30 C31 1.389(14) . ?
C18 H18 0.9400 . ?
C18 C17 1.376(13) . ?
C31 H31 0.9400 . ?
C17 H17 0.9400 . ?
C44 H44 0.9400 . ?
C44 C45 1.373(16) . ?
C46 H46 0.9400 . ?
C46 C45 1.385(15) . ?
C49 H49 0.9400 . ?
C49 C50 1.353(14) . ?
C51 H51 0.9400 . ?
C51 C50 1.380(14) . ?
C50 H50 0.9400 . ?
C45 H45 0.9400 . ?

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
Cl1 Ir1 Cl1 78.43(8) . 2_656 ?
N1 Ir1 Cl1 105.14(16) . . ?
N1 Ir1 Cl1 82.14(16) . 2_656 ?
N1 Ir1 Cl1 105.15(16) 2_656 2_656 ?
N1 Ir1 Cl1 82.14(16) 2_656 . ?
N1 Ir1 N1 170.8(3) . 2_656 ?
C1 Ir1 Cl1 170.3(2) . . ?
C1 Ir1 Cl1 170.3(2) 2_656 2_656 ?
C1 Ir1 Cl1 94.4(2) . 2_656 ?
C1 Ir1 Cl1 94.4(2) 2_656 . ?
C1 Ir1 N1 80.0(3) 2_656 2_656 ?
C1 Ir1 N1 93.6(3) . 2_656 ?
C1 Ir1 N1 80.0(3) . . ?
C1 Ir1 N1 93.6(3) 2_656 . ?
C1 Ir1 C1 93.3(4) . 2_656 ?
Cl1 Ir2 Cl1 78.41(8) 2_656 . ?
N3 Ir2 Cl1 83.54(18) 2_656 2_656 ?
N3 Ir2 Cl1 105.19(18) . 2_656 ?
N3 Ir2 Cl1 105.19(18) 2_656 . ?
N3 Ir2 Cl1 83.54(18) . . ?
N3 Ir2 N3 168.9(4) . 2_656 ?
C28 Ir2 Cl1 168.5(3) 2_656 . ?
C28 Ir2 Cl1 168.5(3) . 2_656 ?
C28 Ir2 Cl1 92.9(2) 2_656 2_656 ?
C28 Ir2 Cl1 92.9(2) . . ?
C28 Ir2 N3 80.9(3) . . ?
C28 Ir2 N3 91.7(3) 2_656 . ?
C28 Ir2 N3 80.9(3) 2_656 2_656 ?
C28 Ir2 N3 91.7(3) . 2_656 ?
C28 Ir2 C28 96.7(5) . 2_656 ?
Ir1 Cl1 Ir2 101.58(6) . . ?
C27 N1 Ir1 143.7(5) . . ?
C7 N1 Ir1 109.7(5) . . ?
C7 N1 C27 106.2(6) . . ?
C54 N3 Ir2 143.0(5) . . ?
C34 N3 Ir2 108.3(5) . . ?
C34 N3 C54 108.6(6) . . ?
C14 N2 C8 128.8(6) . . ?
C14 N2 C7 107.0(6) . . ?
C7 N2 C8 124.1(6) . . ?
C34 N4 C35 126.5(7) . . ?
C34 N4 C41 107.4(7) . . ?
C41 N4 C35 126.0(7) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C8 117.9(8) . . ?
C13 C8 N2 121.3(7) . . ?
C13 C8 C9 120.1(7) . . ?
C9 C8 N2 118.5(7) . . ?
N1 C27 C14 109.3(7) . . ?
N1 C27 C26 129.5(7) . . ?
C14 C27 C26 120.9(7) . . ?
N2 C14 C27 106.5(7) . . ?
N2 C14 C15 130.5(7) . . ?
C27 C14 C15 122.9(7) . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.5(8) . . ?
C4 C5 H5 119.2 . . ?
C25 C26 C27 122.1(7) . . ?
C21 C26 C27 117.0(7) . . ?
C21 C26 C25 120.6(7) . . ?
C16 C15 C14 123.9(8) . . ?
C20 C15 C14 117.4(7) . . ?
C20 C15 C16 118.7(8) . . ?
C5 C6 C1 120.4(7) . . ?
C5 C6 C7 128.5(7) . . ?
C1 C6 C7 111.0(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(9) . . ?
C17 C16 H16 119.5 . . ?
C6 C1 Ir1 115.4(6) . . ?
C2 C1 Ir1 128.3(6) . . ?
C2 C1 C6 116.2(7) . . ?
C54 C53 C52 122.2(8) . . ?
C48 C53 C54 117.9(8) . . ?
C48 C53 C52 119.7(8) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.7(9) . . ?
N1 C7 N2 110.7(6) . . ?
N1 C7 C6 119.9(7) . . ?
N2 C7 C6 128.8(7) . . ?
N3 C54 C53 131.3(8) . . ?
N3 C54 C41 108.3(7) . . ?
C41 C54 C53 119.9(8) . . ?
C20 C19 H19 119.4 . . ?
C20 C19 C18 121.2(9) . . ?
C18 C19 H19 119.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.4(8) . . ?
N3 C34 N4 109.5(7) . . ?
N3 C34 C33 121.6(7) . . ?
N4 C34 C33 127.5(7) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.4(8) . . ?
C24 C25 H25 120.3 . . ?
C23 C22 H22 119.0 . . ?
C23 C22 C21 122.0(8) . . ?
C21 C22 H22 119.0 . . ?
C15 C20 C21 120.0(8) . . ?
C19 C20 C15 119.2(8) . . ?
C19 C20 C21 120.7(8) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 C5 116.5(8) . . ?
C3 C4 H4 121.7 . . ?
C23 C24 C25 120.9(8) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C33 C28 Ir2 114.4(6) . . ?
C29 C28 Ir2 129.0(7) . . ?
C29 C28 C33 116.1(8) . . ?
C26 C21 C20 121.5(7) . . ?
C22 C21 C26 116.6(7) . . ?
C22 C21 C20 121.8(8) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(8) . . ?
C10 C9 H9 119.7 . . ?
C36 C35 N4 119.4(8) . . ?
C36 C35 C40 120.7(8) . . ?
C40 C35 N4 119.8(8) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 H2 119.8 . . ?
C53 C48 C47 120.5(9) . . ?
C53 C48 C49 117.1(9) . . ?
C47 C48 C49 122.4(10) . . ?
F1 C3 C4 118.0(7) . . ?
C2 C3 F1 117.2(8) . . ?
C2 C3 C4 124.8(8) . . ?
C13 C12 H12 118.6 . . ?
C13 C12 C11 122.7(9) . . ?
C11 C12 H12 118.6 . . ?
C42 C47 C48 121.7(9) . . ?
C42 C47 C46 117.8(9) . . ?
C46 C47 C48 120.5(10) . . ?
C41 C42 C47 115.4(8) . . ?
C41 C42 C43 125.8(9) . . ?
C43 C42 C47 118.7(9) . . ?
C34 C33 C28 109.6(7) . . ?
C32 C33 C34 128.9(8) . . ?
C32 C33 C28 121.1(8) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.8(9) . . ?
C31 C32 H32 119.6 . . ?
C54 C41 N4 106.1(7) . . ?
C54 C41 C42 124.4(8) . . ?
C42 C41 N4 129.3(8) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 C35 119.3(9) . . ?
C39 C40 H40 120.4 . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.3(9) . . ?
C51 C52 H52 119.8 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(9) . . ?
C30 C29 H29 119.9 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(9) . . ?
C11 C10 H10 120.3 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(9) . . ?
C38 C37 H37 119.4 . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C38 119.5(9) . . ?
C38 C39 H39 120.3 . . ?
C37 C38 C39 119.6(9) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.2(9) . . ?
C10 C11 H11 120.4 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.6(10) . . ?
C44 C43 H43 119.2 . . ?
F2 C30 C31 115.4(9) . . ?
C29 C30 F2 118.7(10) . . ?
C29 C30 C31 125.8(10) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.6(9) . . ?
C17 C18 H18 120.2 . . ?
C32 C31 C30 115.6(8) . . ?
C32 C31 H31 122.2 . . ?
C30 C31 H31 122.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(9) . . ?
C18 C17 H17 120.0 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(11) . . ?
C45 C44 H44 120.2 . . ?
C47 C46 H46 119.3 . . ?
C45 C46 C47 121.5(11) . . ?
C45 C46 H46 119.3 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.4(11) . . ?
C50 C49 H49 119.3 . . ?
C52 C51 H51 120.3 . . ?
C50 C51 C52 119.3(10) . . ?
C50 C51 H51 120.3 . . ?
C49 C50 C51 122.1(9) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C44 C45 C46 120.6(12) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C27 C14 -167.2(6) . . . . ?
Ir1 N1 C27 C26 18.2(14) . . . . ?
Ir1 N1 C7 N2 169.7(5) . . . . ?
Ir1 N1 C7 C6 -18.5(8) . . . . ?
Ir1 C1 C2 C3 175.6(6) . . . . ?
Ir2 N3 C54 C53 6.6(15) . . . . ?
Ir2 N3 C54 C41 178.5(7) . . . . ?
Ir2 N3 C34 N4 179.5(5) . . . . ?
Ir2 N3 C34 C33 -13.2(10) . . . . ?
Ir2 C28 C33 C34 19.3(9) . . . . ?
Ir2 C28 C33 C32 -167.7(7) . . . . ?
Ir2 C28 C29 C30 169.7(7) . . . . ?
N1 C27 C14 N2 -2.9(9) . . . . ?
N1 C27 C14 C15 179.8(7) . . . . ?
N1 C27 C26 C25 1.6(13) . . . . ?
N1 C27 C26 C21 176.5(7) . . . . ?
N3 C54 C41 N4 -1.0(9) . . . . ?
N3 C54 C41 C42 -177.3(8) . . . . ?
N3 C34 C33 C28 -3.0(11) . . . . ?
N3 C34 C33 C32 -175.4(9) . . . . ?
N2 C8 C9 C10 -178.9(8) . . . . ?
N2 C14 C15 C16 6.5(14) . . . . ?
N2 C14 C15 C20 -172.3(8) . . . . ?
N4 C34 C33 C28 161.9(8) . . . . ?
N4 C34 C33 C32 -10.5(15) . . . . ?
N4 C35 C40 C39 175.3(9) . . . . ?
C13 C8 C9 C10 -2.4(13) . . . . ?
C13 C12 C11 C10 0.8(16) . . . . ?
C8 N2 C14 C27 174.7(7) . . . . ?
C8 N2 C14 C15 -8.2(14) . . . . ?
C8 N2 C7 N1 -171.6(7) . . . . ?
C8 N2 C7 C6 17.4(12) . . . . ?
C8 C13 C12 C11 -0.9(14) . . . . ?
C8 C9 C10 C11 2.3(15) . . . . ?
C27 N1 C7 N2 -5.6(8) . . . . ?
C27 N1 C7 C6 166.3(7) . . . . ?
C27 C14 C15 C16 -176.9(8) . . . . ?
C27 C14 C15 C20 4.3(12) . . . . ?
C27 C26 C25 C24 176.2(7) . . . . ?
C27 C26 C21 C22 -176.9(7) . . . . ?
C27 C26 C21 C20 0.7(11) . . . . ?
C14 N2 C8 C13 80.5(11) . . . . ?
C14 N2 C8 C9 -103.0(10) . . . . ?
C14 N2 C7 N1 3.9(9) . . . . ?
C14 N2 C7 C6 -167.1(8) . . . . ?
C14 C27 C26 C25 -172.4(7) . . . . ?
C14 C27 C26 C21 2.5(11) . . . . ?
C14 C15 C16 C17 -179.3(9) . . . . ?
C14 C15 C20 C19 175.9(8) . . . . ?
C14 C15 C20 C21 -1.0(12) . . . . ?
C5 C6 C1 Ir1 -174.1(6) . . . . ?
C5 C6 C1 C2 2.1(11) . . . . ?
C5 C6 C7 N1 -169.1(8) . . . . ?
C5 C6 C7 N2 1.1(13) . . . . ?
C5 C4 C3 F1 -178.4(7) . . . . ?
C5 C4 C3 C2 3.1(13) . . . . ?
C26 C27 C14 N2 172.2(7) . . . . ?
C26 C27 C14 C15 -5.1(12) . . . . ?
C26 C25 C24 C23 0.4(13) . . . . ?
F2 C30 C31 C32 -178.6(9) . . . . ?
C15 C16 C17 C18 5.0(16) . . . . ?
C15 C20 C21 C26 -1.3(13) . . . . ?
C15 C20 C21 C22 176.1(8) . . . . ?
C6 C5 C4 C3 -0.9(12) . . . . ?
C6 C1 C2 C3 0.0(12) . . . . ?
C16 C15 C20 C19 -3.0(13) . . . . ?
C16 C15 C20 C21 -179.9(8) . . . . ?
C1 C6 C7 N1 6.9(10) . . . . ?
C1 C6 C7 N2 177.1(7) . . . . ?
C1 C2 C3 F1 178.8(7) . . . . ?
C1 C2 C3 C4 -2.7(14) . . . . ?
C53 C54 C41 N4 171.9(7) . . . . ?
C53 C54 C41 C42 -4.4(13) . . . . ?
C53 C48 C47 C42 -2.6(14) . . . . ?
C53 C48 C47 C46 179.2(9) . . . . ?
C53 C48 C49 C50 0.3(15) . . . . ?
C53 C52 C51 C50 0.1(14) . . . . ?
C36 C35 C40 C39 -3.4(15) . . . . ?
C36 C37 C38 C39 -0.4(16) . . . . ?
C7 N1 C27 C14 5.2(8) . . . . ?
C7 N1 C27 C26 -169.3(8) . . . . ?
C7 N2 C8 C13 -105.0(9) . . . . ?
C7 N2 C8 C9 71.5(10) . . . . ?
C7 N2 C14 C27 -0.5(8) . . . . ?
C7 N2 C14 C15 176.5(8) . . . . ?
C7 C6 C1 Ir1 9.5(8) . . . . ?
C7 C6 C1 C2 -174.3(7) . . . . ?
C54 N3 C34 N4 -3.1(9) . . . . ?
C54 N3 C34 C33 164.3(7) . . . . ?
C54 C53 C48 C47 2.8(13) . . . . ?
C54 C53 C48 C49 -174.6(8) . . . . ?
C54 C53 C52 C51 174.2(8) . . . . ?
C19 C20 C21 C26 -178.2(8) . . . . ?
C19 C20 C21 C22 -0.8(14) . . . . ?
C19 C18 C17 C16 -5.8(17) . . . . ?
C23 C22 C21 C26 0.6(13) . . . . ?
C23 C22 C21 C20 -177.0(9) . . . . ?
C34 N3 C54 C53 -169.4(9) . . . . ?
C34 N3 C54 C41 2.5(9) . . . . ?
C34 N4 C35 C36 84.9(12) . . . . ?
C34 N4 C35 C40 -93.7(11) . . . . ?
C34 N4 C41 C54 -0.8(9) . . . . ?
C34 N4 C41 C42 175.2(9) . . . . ?
C34 C33 C32 C31 168.1(9) . . . . ?
C25 C26 C21 C22 -2.0(12) . . . . ?
C25 C26 C21 C20 175.6(8) . . . . ?
C22 C23 C24 C25 -1.9(14) . . . . ?
C20 C15 C16 C17 -0.5(14) . . . . ?
C20 C19 C18 C17 2.3(17) . . . . ?
C4 C5 C6 C1 -1.7(12) . . . . ?
C4 C5 C6 C7 174.0(8) . . . . ?
C24 C23 C22 C21 1.3(15) . . . . ?
C28 C33 C32 C31 -3.5(14) . . . . ?
C28 C29 C30 F2 -180.0(8) . . . . ?
C28 C29 C30 C31 -3.4(16) . . . . ?
C21 C26 C25 C24 1.5(12) . . . . ?
C9 C10 C11 C12 -1.5(16) . . . . ?
C35 N4 C34 N3 179.8(8) . . . . ?
C35 N4 C34 C33 13.4(14) . . . . ?
C35 N4 C41 C54 -178.2(8) . . . . ?
C35 N4 C41 C42 -2.2(15) . . . . ?
C35 C36 C37 C38 0.5(15) . . . . ?
C35 C40 C39 C38 3.3(16) . . . . ?
C48 C53 C54 N3 171.6(8) . . . . ?
C48 C53 C54 C41 0.5(12) . . . . ?
C48 C53 C52 C51 0.0(13) . . . . ?
C48 C47 C42 C41 -0.9(14) . . . . ?
C48 C47 C42 C43 177.7(9) . . . . ?
C48 C47 C46 C45 -176.4(11) . . . . ?
C48 C49 C50 C51 -0.2(17) . . . . ?
C12 C13 C8 N2 178.1(8) . . . . ?
C12 C13 C8 C9 1.7(13) . . . . ?
C47 C48 C49 C50 -177.1(10) . . . . ?
C47 C42 C41 N4 -171.0(9) . . . . ?
C47 C42 C41 C54 4.4(14) . . . . ?
C47 C42 C43 C44 1.7(16) . . . . ?
C47 C46 C45 C44 -4(2) . . . . ?
C42 C47 C46 C45 5.4(16) . . . . ?
C42 C43 C44 C45 -0.2(19) . . . . ?
C33 C28 C29 C30 -1.5(13) . . . . ?
C33 C32 C31 C30 -1.2(15) . . . . ?
C41 N4 C34 N3 2.4(10) . . . . ?
C41 N4 C34 C33 -164.0(8) . . . . ?
C41 N4 C35 C36 -98.1(11) . . . . ?
C41 N4 C35 C40 83.3(12) . . . . ?
C41 C42 C43 C44 -179.9(10) . . . . ?
C40 C39 C38 C37 -1.5(16) . . . . ?
C52 C53 C54 N3 -2.8(14) . . . . ?
C52 C53 C54 C41 -173.8(8) . . . . ?
C52 C53 C48 C47 177.3(8) . . . . ?
C52 C53 C48 C49 -0.2(13) . . . . ?
C52 C51 C50 C49 0.0(16) . . . . ?
C29 C28 C33 C34 -168.3(8) . . . . ?
C29 C28 C33 C32 4.8(13) . . . . ?
C29 C30 C31 C32 4.8(17) . . . . ?
C37 C36 C35 N4 -177.2(8) . . . . ?
C37 C36 C35 C40 1.5(14) . . . . ?
C43 C42 C41 N4 10.6(16) . . . . ?
C43 C42 C41 C54 -174.0(9) . . . . ?
C43 C44 C45 C46 1(2) . . . . ?
C18 C19 C20 C15 2.1(15) . . . . ?
C18 C19 C20 C21 179.0(9) . . . . ?
C46 C47 C42 C41 177.3(9) . . . . ?
C46 C47 C42 C43 -4.2(14) . . . . ?
C49 C48 C47 C42 174.7(9) . . . . ?
C49 C48 C47 C46 -3.4(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.550 -0.894 -0.839 4827.8 2182.5 '48 CH2Cl2'

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_st36_b
_database_code_depnum_ccdc_archive 'CCDC 2052173'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H53 Ir N4 O8 S, 0.45(C H4 O)'
_chemical_formula_sum            'C73.45 H54.80 Ir N4 O8.45 S'
_chemical_formula_weight         1352.87
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.0818(17)
_cell_length_b                   11.7771(8)
_cell_length_c                   22.3446(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6074.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.221
_cell_measurement_theta_min      2.543
_shelx_estimated_absorpt_T_max   0.683
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0833 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.8622. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.941
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                13959
_reflns_number_total             16116
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Flack x determined using 5985 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         16116
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.025
_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)+(0.0543P)²+8.9077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1010
_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) groups
2. Restrained distances
 C86-C87
 2.4 with sigma of 0.01
 O1AA-C2AA
 1.43 with sigma of 0.02
 S1-C62
 1.7 with sigma of 0.001
 C60-C59
 1.4 with sigma of 0.001
 S2-C66
 1.7 with sigma of 0.001
 S2-C91
 1.72 with sigma of 0.02
 C87-C4AA
 1.5 with sigma of 0.02
 O1-C72
 1.23 with sigma of 0.02
 S2-C91 \\sim S2-C66
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C62) = Uanis(C3AA) = Uanis(C61) = Uanis(C60) = Uanis(C89) = Uanis(C59) =
Uanis(C0AA) = Uanis(C4AA) = Uanis(S1)
Uanis(C8) = Uanis(C1AA) = Uanis(C9) = Uanis(C9AA) = Uanis(C10) = Uanis(C8AA) =
Uanis(C7AA) = Uanis(C11) = Uanis(C6AA) = Uanis(C12) = Uanis(C13) = Uanis(C5AA)
Uanis(S2) = Uanis(C70)
Uanis(C91) = Uanis(C69)
Uanis(C70) = Uanis(S2) = Uanis(C71) = Uanis(C91) = Uanis(C69) = Uanis(C68) =
Uanis(C67) = Uanis(C66)
Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40)
Uiso(O9) = Uiso(C86)
Uiso(C87) = Uiso(O10)
4. Others
 Fixed Sof: C3AA(0.33333) H3AA(0.33333) H60A(0.33333) H60(0.66667)
 C89(0.33333) H89(0.33333) C4AA(0.33333) C0AA(0.33333) H0AA(0.33333)
 C61(0.66667) H61(0.66667) C70(0.66667) H70(0.66667) C71(0.66667) C69(0.66667)
 H69(0.66667) H68(0.66667) H68A(0.33333) C1AA(0.66667) C5AA(0.66667)
 H5AA(0.66667) C6AA(0.66667) H6AA(0.66667) C7AA(0.66667) H7AA(0.66667)
 C8AA(0.66667) H8AA(0.66667) C9AA(0.66667) H9AA(0.66667) C0BA(0.33333)
 C5BA(0.33333) H5BA(0.33333) C4BA(0.33333) H4BA(0.33333) C3BA(0.33333)
 H3BA(0.33333) C2BA(0.33333) H2BA(0.33333) C1BA(0.33333) H1BA(0.33333)
 C59(0.66667) H59(0.66667) O2(0.66667) O1(0.66667) C73(0.66667) H73A(0.66667)
 H73B(0.66667) H73C(0.66667) C72(0.66667) O9(0.33333) O10(0.33333) S2(0.33333)
 C87(0.33333) C86(0.33333) H86A(0.33333) H86B(0.33333) H86C(0.33333)
 C8(0.33333) C13(0.33333) H13(0.33333) C12(0.33333) H12(0.33333) C11(0.33333)
 H11(0.33333) C10(0.33333) H10(0.33333) C9(0.33333) H9(0.33333) C35(0.66667)
 C36(0.66667) H36(0.66667) C37(0.66667) H37(0.66667) C38(0.66667) H38(0.66667)
 C39(0.66667) H39(0.66667) C40(0.66667) H40(0.66667) C91(0.33333) H91(0.33333)
 S1(0.66667) O1AA(0.45) H1AA(0.45) C2AA(0.45) H2AA(0.45) H2AB(0.45) H2AC(0.45)
5.a Riding coordinates:
 O1AA(H1AA)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C23(H23), C19(H19), C3AA(H3AA), C60(H60A), C60(H60), C89(H89),
 C0AA(H0AA), C61(H61), C29(H29), C70(H70), C69(H69), C68(H68), C68(H68A),
 C67(H67), C16(H16), C64(H64), C24(H24), C46(H46), C50(H50), C25(H25), C17(H17),
  C5(H5), C5AA(H5AA), C6AA(H6AA), C7AA(H7AA), C8AA(H8AA), C9AA(H9AA), C22(H22),
 C43(H43), C49(H49), C32(H32), C2(H2), C52(H52), C51(H51), C44(H44), C45(H45),
 C5BA(H5BA), C4BA(H4BA), C3BA(H3BA), C2BA(H2BA), C1BA(H1BA), C59(H59), C13(H13),
  C12(H12), C11(H11), C10(H10), C9(H9), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C91(H91)
5.c Fitted hexagon refined as free rotating group:
 C62(C3AA,C60,C89,C4AA,C0AA), C66(C70,C71,C69,C68,C67), C1AA(C5AA,C6AA,C7AA,
 C8AA,C9AA), C0BA(C5BA,C4BA,C3BA,C2BA,C1BA), C8(C13,C12,C11,C10,C9)
5.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C55(H55A,H55B,
 H55C), C73(H73A,H73B,H73C), C86(H86A,H86B,H86C), C2AA(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.39794(2) -0.33868(2) -0.52824(6) 0.02283(7) Uani 1 1 d . . . . .
O4 O -0.4102(2) -0.2327(4) -0.6056(2) 0.0302(10) Uani 1 1 d . . . . .
C63 C -0.5077(3) -0.1893(6) -0.5207(4) 0.0308(17) Uani 1 1 d . . . . .
O5 O -0.3328(3) -0.4416(6) -0.2985(2) 0.0459(14) Uani 1 1 d . . . . .
C53 C -0.3787(3) -0.0596(6) -0.4320(3) 0.0276(13) Uani 1 1 d . . . . .
N2 N -0.5026(2) -0.6188(5) -0.5166(2) 0.0234(12) Uani 1 1 d . . . . .
C18 C -0.6134(4) -0.8054(7) -0.6977(4) 0.0426(19) Uani 1 1 d . . . . .
H18 H -0.637477 -0.845816 -0.724791 0.051 Uiso 1 1 calc R U . . .
C15 C -0.5427(3) -0.6874(6) -0.6177(3) 0.0277(13) Uani 1 1 d . . . . .
C14 C -0.5071(3) -0.6193(6) -0.5793(3) 0.0268(13) Uani 1 1 d . . . . .
N4 N -0.2665(2) -0.1070(4) -0.5409(2) 0.0228(12) Uani 1 1 d . . . . .
C57 C -0.4570(3) -0.6721(6) -0.2753(3) 0.0350(16) Uani 1 1 d . . . . .
H57A H -0.459929 -0.731341 -0.305998 0.053 Uiso 1 1 calc R U . . .
H57B H -0.492615 -0.626810 -0.275110 0.053 Uiso 1 1 calc R U . . .
H57C H -0.451580 -0.707419 -0.236026 0.053 Uiso 1 1 calc R U . . .
C23 C -0.4299(4) -0.5257(8) -0.7845(4) 0.0436(19) Uani 1 1 d . . . . .
H23 H -0.418777 -0.529487 -0.825376 0.052 Uiso 1 1 calc R U . . .
C19 C -0.5711(4) -0.7338(6) -0.7196(3) 0.0371(17) Uani 1 1 d . . . . .
H19 H -0.566670 -0.725325 -0.761589 0.045 Uiso 1 1 calc R U . . .
O8 O -0.2613(2) -0.6217(4) -0.6611(3) 0.0347(11) Uani 1 1 d . . . . .
C62 C -0.5667(3) -0.1676(7) -0.4950(2) 0.0597(8) Uani 1 1 d DG . . . .
C3AA C -0.6052(4) -0.0786(7) -0.5042(4) 0.0597(8) Uani 0.3333 1 d G . P A 2
H3AA H -0.595127 -0.017962 -0.530192 0.072 Uiso 0.3333 1 calc R U P A 2
C60 C -0.6585(3) -0.0783(7) -0.4752(4) 0.0597(8) Uani 1 1 d DG . . A .
H60A H -0.684865 -0.017427 -0.481471 0.072 Uiso 0.3333 1 calc R U P B 2
H60 H -0.691963 -0.032041 -0.479830 0.072 Uiso 0.6667 1 calc R U P C 1
C89 C -0.6733(4) -0.1670(11) -0.4372(6) 0.0597(8) Uani 0.3333 1 d G . P A 2
H89 H -0.709747 -0.166788 -0.417371 0.072 Uiso 0.3333 1 calc R U P A 2
C4AA C -0.6348(5) -0.2560(11) -0.4280(8) 0.0597(8) Uani 0.3333 1 d DG . P A 2
C0AA C -0.5815(5) -0.2564(8) -0.4570(6) 0.0597(8) Uani 0.3333 1 d G . P A 2
H0AA H -0.555153 -0.317222 -0.450711 0.072 Uiso 0.3333 1 calc R U P A 2
C61 C -0.6094(5) -0.0884(14) -0.5142(7) 0.0597(8) Uani 0.6667 1 d . . P A 1
H61 H -0.605635 -0.045533 -0.549983 0.072 Uiso 0.6667 1 calc R U P A 1
N3 N -0.3425(2) -0.2068(5) -0.5070(2) 0.0251(11) Uani 1 1 d . . . . .
C29 C -0.3166(3) -0.5037(5) -0.5924(3) 0.0249(13) Uani 1 1 d . . . . .
H29 H -0.343001 -0.563617 -0.584324 0.030 Uiso 1 1 calc R U . . .
C66 C -0.4324(2) -0.0690(4) -0.6599(2) 0.0387(7) Uani 1 1 d DG . . . .
C70 C -0.3869(3) -0.1097(5) -0.6946(3) 0.0387(7) Uani 0.6667 1 d G . P D 1
H70 H -0.369293 -0.180259 -0.685066 0.046 Uiso 0.6667 1 calc R U P D 1
C71 C -0.3673(3) -0.0470(6) -0.7432(3) 0.0387(7) Uani 0.6667 1 d G . P D 1
C69 C -0.3931(3) 0.0563(6) -0.7572(3) 0.0387(7) Uani 0.6667 1 d G . P D 1
H69 H -0.379663 0.099120 -0.790436 0.046 Uiso 0.6667 1 calc R U P D 1
C68 C -0.4386(3) 0.0970(4) -0.7225(2) 0.0387(7) Uani 1 1 d G . . D .
H68 H -0.456198 0.167554 -0.731994 0.046 Uiso 0.6667 1 calc R U P E 1
H68A H -0.450207 0.170232 -0.735543 0.046 Uiso 0.3333 1 calc R U P F 2
C67 C -0.4582(2) 0.0343(4) -0.6738(2) 0.0387(7) Uani 1 1 d G . . D .
H67 H -0.489280 0.062082 -0.650088 0.046 Uiso 1 1 calc R U . . .
C16 C -0.5868(3) -0.7621(6) -0.5967(3) 0.0326(15) Uani 1 1 d . . . . .
H16 H -0.592454 -0.772330 -0.554893 0.039 Uiso 1 1 calc R U . . .
C64 C -0.4917(3) -0.1255(7) -0.5704(4) 0.0365(16) Uani 1 1 d . . . . .
H64 H -0.514347 -0.060166 -0.579042 0.044 Uiso 1 1 calc R U . . .
C28 C -0.3254(3) -0.3963(5) -0.5654(3) 0.0227(12) Uani 1 1 d . . . . .
N1 N -0.4470(2) -0.4789(5) -0.5504(2) 0.0235(10) Uani 1 1 d . . . . .
C24 C -0.4022(3) -0.4485(7) -0.7456(4) 0.0392(17) Uani 1 1 d . . . . .
H24 H -0.373287 -0.398747 -0.760744 0.047 Uiso 1 1 calc R U . . .
C46 C -0.3234(3) 0.2470(7) -0.4337(4) 0.0406(18) Uani 1 1 d . . . . .
H46 H -0.350406 0.280704 -0.407041 0.049 Uiso 1 1 calc R U . . .
C3 C -0.3645(3) -0.4607(6) -0.3486(3) 0.0325(15) Uani 1 1 d . . . . .
C20 C -0.5339(3) -0.6720(6) -0.6801(3) 0.0289(14) Uani 1 1 d . . . . .
C33 C -0.2820(3) -0.3127(5) -0.5747(3) 0.0240(13) Uani 1 1 d . . . . .
C26 C -0.4591(3) -0.5203(6) -0.6626(3) 0.0257(13) Uani 1 1 d . . . . .
O3 O -0.4799(2) -0.2715(4) -0.4980(2) 0.0303(10) Uani 1 1 d . . . . .
C54 C -0.3429(3) -0.0996(5) -0.4798(3) 0.0264(13) Uani 1 1 d . . . . .
C41 C -0.2971(3) -0.0367(5) -0.5014(3) 0.0247(13) Uani 1 1 d . . . . .
C50 C -0.4380(4) 0.0244(8) -0.3321(4) 0.0427(19) Uani 1 1 d . . . . .
H50 H -0.457973 0.051916 -0.297836 0.051 Uiso 1 1 calc R U . . .
C25 C -0.4166(3) -0.4447(6) -0.6862(3) 0.0306(14) Uani 1 1 d . . . . .
H25 H -0.398245 -0.391419 -0.660521 0.037 Uiso 1 1 calc R U . . .
C65 C -0.4447(3) -0.1489(6) -0.6095(3) 0.0303(14) Uani 1 1 d . . . . .
C17 C -0.6210(4) -0.8191(7) -0.6367(4) 0.0381(17) Uani 1 1 d . . . . .
H17 H -0.650320 -0.868762 -0.622448 0.046 Uiso 1 1 calc R U . . .
C5 C -0.4444(3) -0.5693(6) -0.3903(3) 0.0278(14) Uani 1 1 d . . . . .
H5 H -0.474621 -0.623454 -0.386096 0.033 Uiso 1 1 calc R U . . .
C7 C -0.4646(3) -0.5347(6) -0.5013(3) 0.0238(12) Uani 1 1 d . . . . .
C1AA C -0.5279(5) -0.6992(7) -0.4781(5) 0.0355(10) Uani 0.6667 1 d G . P G 2
C5AA C -0.5763(4) -0.6737(6) -0.4436(5) 0.0355(10) Uani 0.6667 1 d G . P G 2
H5AA H -0.593115 -0.600202 -0.445559 0.043 Uiso 0.6667 1 calc R U P G 2
C6AA C -0.6001(3) -0.7559(7) -0.4064(4) 0.0355(10) Uani 0.6667 1 d G . P G 2
H6AA H -0.633210 -0.738522 -0.382818 0.043 Uiso 0.6667 1 calc R U P G 2
C7AA C -0.5755(3) -0.8635(6) -0.4036(3) 0.0355(10) Uani 0.6667 1 d G . P G 2
H7AA H -0.591777 -0.919638 -0.378088 0.043 Uiso 0.6667 1 calc R U P G 2
C8AA C -0.5271(3) -0.8889(6) -0.4380(4) 0.0355(10) Uani 0.6667 1 d G . P G 2
H8AA H -0.510247 -0.962435 -0.436098 0.043 Uiso 0.6667 1 calc R U P G 2
C9AA C -0.5033(4) -0.8067(8) -0.4753(4) 0.0355(10) Uani 0.6667 1 d G . P G 2
H9AA H -0.470151 -0.824116 -0.498839 0.043 Uiso 0.6667 1 calc R U P G 2
C21 C -0.4888(3) -0.5953(6) -0.7026(3) 0.0311(14) Uani 1 1 d . . . . .
C22 C -0.4726(4) -0.5949(7) -0.7635(3) 0.0380(17) Uani 1 1 d . . . . .
H22 H -0.491978 -0.644240 -0.790524 0.046 Uiso 1 1 calc R U . . .
C43 C -0.2455(3) 0.1524(5) -0.5137(3) 0.0321(17) Uani 1 1 d . . . . .
H43 H -0.218437 0.119993 -0.540791 0.039 Uiso 1 1 calc R U . . .
C49 C -0.3991(3) 0.0930(7) -0.3609(4) 0.0400(18) Uani 1 1 d . . . . .
H49 H -0.392178 0.167363 -0.346128 0.048 Uiso 1 1 calc R U . . .
C1 C -0.3936(3) -0.4257(6) -0.4519(3) 0.0239(12) Uani 1 1 d . . . . .
C32 C -0.2340(3) -0.3336(5) -0.6119(3) 0.0245(13) Uani 1 1 d . . . . .
H32 H -0.205331 -0.276685 -0.617483 0.029 Uiso 1 1 calc R U . . .
O6 O -0.4092(2) -0.6011(6) -0.2882(3) 0.0450(15) Uani 1 1 d . . . . .
C2 C -0.3579(3) -0.4029(6) -0.4021(3) 0.0294(14) Uani 1 1 d . . . . .
H2 H -0.328702 -0.346467 -0.405336 0.035 Uiso 1 1 calc R U . . .
C52 C -0.4191(3) -0.1272(6) -0.4009(3) 0.0289(14) Uani 1 1 d . . . . .
H52 H -0.425934 -0.202858 -0.413849 0.035 Uiso 1 1 calc R U . . .
C56 C -0.3064(4) -0.7066(7) -0.6583(4) 0.0427(19) Uani 1 1 d . . . . .
H56A H -0.295732 -0.771286 -0.683617 0.064 Uiso 1 1 calc R U . . .
H56B H -0.342871 -0.673850 -0.672618 0.064 Uiso 1 1 calc R U . . .
H56C H -0.311067 -0.732147 -0.616886 0.064 Uiso 1 1 calc R U . . .
C51 C -0.4486(3) -0.0859(7) -0.3527(3) 0.0354(16) Uani 1 1 d . . . . .
H51 H -0.476414 -0.132241 -0.333047 0.042 Uiso 1 1 calc R U . . .
C30 C -0.2703(3) -0.5233(6) -0.6303(3) 0.0263(13) Uani 1 1 d . . . . .
C4 C -0.4074(3) -0.5459(6) -0.3431(3) 0.0290(14) Uani 1 1 d . . . . .
C44 C -0.2428(4) 0.2668(6) -0.5011(4) 0.0389(17) Uani 1 1 d . . . . .
H44 H -0.214206 0.313181 -0.519482 0.047 Uiso 1 1 calc R U . . .
C58 C -0.2939(5) -0.3475(10) -0.3005(5) 0.065(3) Uani 1 1 d . . . . .
H58A H -0.262445 -0.363920 -0.328680 0.097 Uiso 1 1 calc R U . . .
H58B H -0.277753 -0.334313 -0.260592 0.097 Uiso 1 1 calc R U . . .
H58C H -0.314846 -0.279555 -0.313775 0.097 Uiso 1 1 calc R U . . .
C45 C -0.2832(4) 0.3146(7) -0.4605(4) 0.044(2) Uani 1 1 d . . . . .
H45 H -0.282196 0.393572 -0.451919 0.053 Uiso 1 1 calc R U . . .
C42 C -0.2883(3) 0.0821(6) -0.4868(3) 0.0267(13) Uani 1 1 d . . . . .
C34 C -0.2949(2) -0.2085(5) -0.5426(3) 0.0224(14) Uani 1 1 d . . . . .
O7 O -0.1847(2) -0.4633(4) -0.6803(3) 0.0363(12) Uani 1 1 d . . . . .
C31 C -0.2288(3) -0.4366(6) -0.6403(3) 0.0266(13) Uani 1 1 d . . . . .
C27 C -0.4712(3) -0.5336(5) -0.5995(3) 0.0241(12) Uani 1 1 d . . . . .
C0BA C -0.2170(10) -0.079(3) -0.5711(10) 0.025(5) Uiso 0.3333 1 d G . P H 2
C5BA C -0.1593(11) -0.090(2) -0.5544(8) 0.051(9) Uiso 0.3333 1 d G . P H 2
H5BA H -0.149678 -0.109652 -0.514341 0.061 Uiso 0.3333 1 calc R U P H 2
C4BA C -0.1156(8) -0.073(2) -0.5962(12) 0.048(7) Uiso 0.3333 1 d G . P H 2
H4BA H -0.076164 -0.080452 -0.584791 0.057 Uiso 0.3333 1 calc R U P H 2
C3BA C -0.1297(10) -0.044(2) -0.6548(10) 0.069(10) Uiso 0.3333 1 d G . P H 2
H3BA H -0.099811 -0.032326 -0.683415 0.082 Uiso 0.3333 1 calc R U P H 2
C2BA C -0.1874(12) -0.033(2) -0.6716(8) 0.050(7) Uiso 0.3333 1 d G . P H 2
H2BA H -0.196972 -0.013399 -0.711591 0.060 Uiso 0.3333 1 calc R U P H 2
C1BA C -0.2310(8) -0.050(3) -0.6297(12) 0.067(12) Uiso 0.3333 1 d G . P H 2
H1BA H -0.270487 -0.042599 -0.641142 0.080 Uiso 0.3333 1 calc R U P H 2
C6 C -0.4362(3) -0.5109(6) -0.4450(3) 0.0245(12) Uani 1 1 d . . . . .
C55 C -0.1375(3) -0.3860(7) -0.6837(4) 0.0408(18) Uani 1 1 d . . . . .
H55A H -0.108409 -0.415307 -0.711576 0.061 Uiso 1 1 calc R U . . .
H55B H -0.120185 -0.377181 -0.643917 0.061 Uiso 1 1 calc R U . . .
H55C H -0.151500 -0.312098 -0.697829 0.061 Uiso 1 1 calc R U . . .
C47 C -0.3266(3) 0.1274(6) -0.4442(3) 0.0313(14) Uani 1 1 d . . . . .
C48 C -0.3685(3) 0.0545(6) -0.4132(3) 0.0319(15) Uani 1 1 d . . . . .
C59 C -0.6450(6) -0.1535(11) -0.4287(5) 0.0597(8) Uani 0.6667 1 d D . P A 1
H59 H -0.671865 -0.163645 -0.396981 0.072 Uiso 0.6667 1 calc R U P A 1
O2 O -0.2882(6) -0.1758(11) -0.7661(5) 0.073(3) Uani 0.6667 1 d . . P D 1
O1 O -0.2973(4) -0.0445(11) -0.8315(4) 0.064(3) Uani 0.6667 1 d D . P D 1
C73 C -0.2409(7) -0.2185(17) -0.7955(8) 0.072(5) Uani 0.6667 1 d . . P D 1
H73A H -0.234930 -0.176069 -0.832733 0.108 Uiso 0.6667 1 calc R U P D 1
H73B H -0.247487 -0.298753 -0.804805 0.108 Uiso 0.6667 1 calc R U P D 1
H73C H -0.206576 -0.211092 -0.770036 0.108 Uiso 0.6667 1 calc R U P D 1
C72 C -0.3141(7) -0.0830(15) -0.7871(6) 0.060(4) Uani 0.6667 1 d D . P D 1
O9 O -0.7105(8) -0.3265(15) -0.3526(9) 0.046(3) Uiso 0.3333 1 d . . P A 2
O10 O -0.6506(7) -0.4513(13) -0.3958(7) 0.030(3) Uiso 0.3333 1 d . . P A 2
S2 S -0.3812(2) -0.0986(5) -0.7120(2) 0.0387(7) Uani 0.3333 1 d D . P D 2
C87 C -0.6685(9) -0.3520(16) -0.3926(9) 0.030(3) Uiso 0.3333 1 d D . P A 2
C86 C -0.7393(10) -0.426(2) -0.3247(11) 0.046(3) Uiso 0.3333 1 d D . P A 2
H86A H -0.779140 -0.431862 -0.339614 0.069 Uiso 0.3333 1 calc R U P A 2
H86B H -0.739913 -0.416429 -0.281122 0.069 Uiso 0.3333 1 calc R U P A 2
H86C H -0.717963 -0.495177 -0.334905 0.069 Uiso 0.3333 1 calc R U P A 2
C8 C -0.5331(9) -0.6910(16) -0.4744(10) 0.0355(10) Uani 0.3333 1 d G . P G 1
C13 C -0.5819(9) -0.6437(12) -0.4477(10) 0.0355(10) Uani 0.3333 1 d G . P G 1
H13 H -0.592802 -0.567833 -0.456828 0.043 Uiso 0.3333 1 calc R U P G 1
C12 C -0.6146(7) -0.7072(14) -0.4077(8) 0.0355(10) Uani 0.3333 1 d G . P G 1
H12 H -0.647933 -0.674839 -0.389428 0.043 Uiso 0.3333 1 calc R U P G 1
C11 C -0.5986(7) -0.8182(13) -0.3943(7) 0.0355(10) Uani 0.3333 1 d G . P G 1
H11 H -0.621025 -0.861595 -0.366952 0.043 Uiso 0.3333 1 calc R U P G 1
C10 C -0.5499(7) -0.8655(11) -0.4210(8) 0.0355(10) Uani 0.3333 1 d G . P G 1
H10 H -0.538985 -0.941347 -0.411875 0.043 Uiso 0.3333 1 calc R U P G 1
C9 C -0.5172(7) -0.8020(16) -0.4610(8) 0.0355(10) Uani 0.3333 1 d G . P G 1
H9 H -0.483854 -0.834342 -0.479275 0.043 Uiso 0.3333 1 calc R U P G 1
C35 C -0.2140(7) -0.0847(17) -0.5743(7) 0.0269(11) Uani 0.6667 1 d . . P H 1
C36 C -0.2144(6) -0.0517(10) -0.6318(5) 0.0269(11) Uani 0.6667 1 d . . P H 1
H36 H -0.250054 -0.036697 -0.651401 0.032 Uiso 0.6667 1 calc R U P H 1
C37 C -0.1624(6) -0.0394(10) -0.6625(5) 0.0269(11) Uani 0.6667 1 d . . P H 1
H37 H -0.162525 -0.015137 -0.703011 0.032 Uiso 0.6667 1 calc R U P H 1
C38 C -0.1107(5) -0.0625(9) -0.6340(5) 0.0269(11) Uani 0.6667 1 d . . P H 1
H38 H -0.075541 -0.058729 -0.655917 0.032 Uiso 0.6667 1 calc R U P H 1
C39 C -0.1094(5) -0.0921(9) -0.5719(5) 0.0269(11) Uani 0.6667 1 d . . P H 1
H39 H -0.073621 -0.104256 -0.551846 0.032 Uiso 0.6667 1 calc R U P H 1
C40 C -0.1617(5) -0.1027(10) -0.5419(5) 0.0269(11) Uani 0.6667 1 d . . P H 1
H40 H -0.162589 -0.121575 -0.500580 0.032 Uiso 0.6667 1 calc R U P H 1
C91 C -0.3975(11) 0.0246(15) -0.7469(11) 0.0387(7) Uani 0.3333 1 d D . P D 2
H91 H -0.378592 0.044188 -0.783268 0.046 Uiso 0.3333 1 calc R U P D 2
S1 S -0.57939(16) -0.2297(4) -0.42771(15) 0.0597(8) Uani 0.6667 1 d D . P A 1
O1AA O -0.7211(9) -0.4527(18) -0.3557(9) 0.082(5) Uiso 0.45 1 d D . P I 1
H1AA H -0.717463 -0.391969 -0.378348 0.124 Uiso 0.45 1 d R U P I 1
C2AA C -0.7593(10) -0.471(2) -0.3051(10) 0.061(6) Uiso 0.45 1 d D . P I 1
H2AA H -0.799664 -0.468369 -0.318607 0.092 Uiso 0.45 1 calc R U P I 1
H2AB H -0.752789 -0.411458 -0.275188 0.092 Uiso 0.45 1 calc R U P I 1
H2AC H -0.751211 -0.545341 -0.287327 0.092 Uiso 0.45 1 calc R U P I 1


_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 O4 2.152(5) . ?
Ir1 N3 2.068(6) . ?
Ir1 C28 1.987(6) . ?
Ir1 N1 2.062(6) . ?
Ir1 O3 2.159(5) . ?
Ir1 C1 1.993(7) . ?
O4 C65 1.270(8) . ?
C63 C62 1.499(9) . ?
C63 C64 1.392(12) . ?
C63 O3 1.267(8) . ?
O5 C3 1.356(9) . ?
O5 C58 1.427(11) . ?
C53 C54 1.432(9) . ?
C53 C52 1.408(10) . ?
C53 C48 1.427(10) . ?
N2 C14 1.404(9) . ?
N2 C7 1.367(8) . ?
N2 C1AA 1.405(7) . ?
N2 C8 1.452(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(12) . ?
C18 C17 1.383(12) . ?
C15 C14 1.434(10) . ?
C15 C16 1.424(10) . ?
C15 C20 1.421(10) . ?
C14 C27 1.381(9) . ?
N4 C41 1.401(8) . ?
N4 C34 1.364(8) . ?
N4 C0BA 1.368(18) . ?
N4 C35 1.446(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 O6 1.413(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.412(12) . ?
C23 C22 1.362(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.430(10) . ?
O8 C56 1.443(9) . ?
O8 C30 1.364(8) . ?
C62 C3AA 1.3900 . ?
C62 C0AA 1.3900 . ?
C62 C61 1.423(17) . ?
C62 S1 1.6977(15) . ?
C3AA H3AA 0.9500 . ?
C3AA C60 1.3900 . ?
C60 H60A 0.9500 . ?
C60 H60 0.9500 . ?
C60 C89 1.3900 . ?
C60 C61 1.435(15) . ?
C60 C59 1.4005(15) . ?
C89 H89 0.9500 . ?
C89 C4AA 1.3900 . ?
C4AA C0AA 1.3900 . ?
C4AA C87 1.583(16) . ?
C0AA H0AA 0.9500 . ?
C61 H61 0.9500 . ?
N3 C54 1.401(8) . ?
N3 C34 1.357(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.417(9) . ?
C29 C30 1.381(9) . ?
C66 C70 1.3900 . ?
C66 C67 1.3900 . ?
C66 C65 1.494(8) . ?
C66 S2 1.6948(14) . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 C69 1.3900 . ?
C71 C72 1.626(17) . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 H68A 0.9500 . ?
C68 C67 1.3900 . ?
C68 C91 1.39(2) . ?
C67 H67 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.370(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.421(10) . ?
C28 C33 1.422(9) . ?
N1 C7 1.342(8) . ?
N1 C27 1.390(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(11) . ?
C46 H46 0.9500 . ?
C46 C45 1.360(12) . ?
C46 C47 1.430(10) . ?
C3 C2 1.383(10) . ?
C3 C4 1.415(10) . ?
C20 C21 1.466(10) . ?
C33 C32 1.406(9) . ?
C33 C34 1.451(8) . ?
C26 C25 1.424(10) . ?
C26 C21 1.432(10) . ?
C26 C27 1.445(9) . ?
C54 C41 1.379(9) . ?
C41 C42 1.451(9) . ?
C50 H50 0.9500 . ?
C50 C49 1.369(12) . ?
C50 C51 1.401(12) . ?
C25 H25 0.9500 . ?
C17 H17 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.385(10) . ?
C5 C6 1.414(10) . ?
C7 C6 1.446(9) . ?
C1AA C5AA 1.3900 . ?
C1AA C9AA 1.3900 . ?
C5AA H5AA 0.9500 . ?
C5AA C6AA 1.3900 . ?
C6AA H6AA 0.9500 . ?
C6AA C7AA 1.3900 . ?
C7AA H7AA 0.9500 . ?
C7AA C8AA 1.3900 . ?
C8AA H8AA 0.9500 . ?
C8AA C9AA 1.3900 . ?
C9AA H9AA 0.9500 . ?
C21 C22 1.411(10) . ?
C22 H22 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.378(9) . ?
C43 C42 1.421(10) . ?
C49 H49 0.9500 . ?
C49 C48 1.439(10) . ?
C1 C2 1.410(9) . ?
C1 C6 1.413(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.374(9) . ?
O6 C4 1.390(9) . ?
C2 H2 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.364(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C51 H51 0.9500 . ?
C30 C31 1.418(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.418(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C45 H45 0.9500 . ?
C42 C47 1.405(10) . ?
O7 C31 1.391(8) . ?
O7 C55 1.422(9) . ?
C0BA C5BA 1.3900 . ?
C0BA C1BA 1.3900 . ?
C5BA H5BA 0.9500 . ?
C5BA C4BA 1.3900 . ?
C4BA H4BA 0.9500 . ?
C4BA C3BA 1.3900 . ?
C3BA H3BA 0.9500 . ?
C3BA C2BA 1.3900 . ?
C2BA H2BA 0.9500 . ?
C2BA C1BA 1.3900 . ?
C1BA H1BA 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C47 C48 1.467(11) . ?
C59 H59 0.9500 . ?
C59 S1 1.760(14) . ?
O2 C73 1.369(18) . ?
O2 C72 1.332(19) . ?
O1 C72 1.156(15) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O9 C87 1.35(3) . ?
O9 C86 1.48(3) . ?
O10 C87 1.24(3) . ?
S2 C91 1.690(12) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C8 C13 1.3900 . ?
C8 C9 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C35 C36 1.342(15) . ?
C35 C40 1.424(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.430(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(14) . ?
C40 H40 0.9500 . ?
C91 H91 0.9500 . ?
O1AA H1AA 0.8795 . ?
O1AA C2AA 1.45(2) . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ir1 O3 85.61(18) . . ?
N3 Ir1 O4 80.2(2) . . ?
N3 Ir1 O3 101.30(19) . . ?
C28 Ir1 O4 88.5(2) . . ?
C28 Ir1 N3 80.3(2) . . ?
C28 Ir1 N1 95.1(2) . . ?
C28 Ir1 O3 173.5(2) . . ?
C28 Ir1 C1 98.0(2) . . ?
N1 Ir1 O4 101.5(2) . . ?
N1 Ir1 N3 175.0(2) . . ?
N1 Ir1 O3 83.53(19) . . ?
C1 Ir1 O4 173.3(2) . . ?
C1 Ir1 N3 99.1(2) . . ?
C1 Ir1 N1 79.7(2) . . ?
C1 Ir1 O3 88.0(2) . . ?
C65 O4 Ir1 126.0(5) . . ?
C64 C63 C62 117.0(6) . . ?
O3 C63 C62 115.9(7) . . ?
O3 C63 C64 126.7(6) . . ?
C3 O5 C58 116.2(7) . . ?
C52 C53 C54 124.3(6) . . ?
C52 C53 C48 119.8(6) . . ?
C48 C53 C54 115.7(6) . . ?
C14 N2 C1AA 125.3(7) . . ?
C14 N2 C8 127.6(12) . . ?
C7 N2 C14 107.4(5) . . ?
C7 N2 C1AA 126.9(7) . . ?
C7 N2 C8 124.9(12) . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.7(7) . . ?
C17 C18 H18 119.7 . . ?
C16 C15 C14 123.9(7) . . ?
C20 C15 C14 115.7(6) . . ?
C20 C15 C16 120.3(7) . . ?
N2 C14 C15 129.8(6) . . ?
C27 C14 N2 106.3(6) . . ?
C27 C14 C15 123.8(7) . . ?
C41 N4 C35 129.7(9) . . ?
C34 N4 C41 107.1(5) . . ?
C34 N4 C0BA 126.8(14) . . ?
C34 N4 C35 123.2(9) . . ?
C0BA N4 C41 126.0(15) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O6 C57 H57A 109.5 . . ?
O6 C57 H57B 109.5 . . ?
O6 C57 H57C 109.5 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(7) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(7) . . ?
C20 C19 H19 119.4 . . ?
C30 O8 C56 117.2(6) . . ?
C63 C62 S1 115.0(5) . . ?
C3AA C62 C63 130.8(5) . . ?
C3AA C62 C0AA 120.0 . . ?
C0AA C62 C63 109.2(5) . . ?
C61 C62 C63 128.7(8) . . ?
C61 C62 S1 115.4(7) . . ?
C62 C3AA H3AA 120.0 . . ?
C62 C3AA C60 120.0 . . ?
C60 C3AA H3AA 120.0 . . ?
C3AA C60 H60A 120.0 . . ?
C89 C60 C3AA 120.0 . . ?
C89 C60 H60A 120.0 . . ?
C61 C60 H60 128.6 . . ?
C59 C60 H60 128.6 . . ?
C59 C60 C61 102.8(10) . . ?
C60 C89 H89 120.0 . . ?
C60 C89 C4AA 120.0 . . ?
C4AA C89 H89 120.0 . . ?
C89 C4AA C0AA 120.0 . . ?
C89 C4AA C87 107.3(10) . . ?
C0AA C4AA C87 131.7(10) . . ?
C62 C0AA H0AA 120.0 . . ?
C4AA C0AA C62 120.0 . . ?
C4AA C0AA H0AA 120.0 . . ?
C62 C61 C60 114.8(12) . . ?
C62 C61 H61 122.6 . . ?
C60 C61 H61 122.6 . . ?
C54 N3 Ir1 140.5(4) . . ?
C34 N3 Ir1 110.8(4) . . ?
C34 N3 C54 105.9(5) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C30 C29 C28 121.5(6) . . ?
C70 C66 C67 120.0 . . ?
C70 C66 C65 110.3(4) . . ?
C67 C66 C65 129.7(4) . . ?
C67 C66 S2 109.0(3) . . ?
C65 C66 S2 121.3(4) . . ?
C66 C70 H70 120.0 . . ?
C71 C70 C66 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C69 120.0 . . ?
C70 C71 C72 125.4(6) . . ?
C69 C71 C72 114.6(6) . . ?
C71 C69 H69 120.0 . . ?
C68 C69 C71 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 H68A 129.1 . . ?
C91 C68 H68A 129.1 . . ?
C91 C68 C67 101.8(7) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 H16 120.0 . . ?
C63 C64 H64 116.9 . . ?
C63 C64 C65 126.1(7) . . ?
C65 C64 H64 116.9 . . ?
C29 C28 Ir1 127.2(5) . . ?
C29 C28 C33 117.0(6) . . ?
C33 C28 Ir1 114.8(4) . . ?
C7 N1 Ir1 111.3(4) . . ?
C7 N1 C27 107.2(5) . . ?
C27 N1 Ir1 141.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(8) . . ?
C25 C24 H24 119.8 . . ?
C45 C46 H46 118.6 . . ?
C45 C46 C47 122.7(7) . . ?
C47 C46 H46 118.6 . . ?
O5 C3 C2 124.9(7) . . ?
O5 C3 C4 115.1(6) . . ?
C2 C3 C4 120.0(6) . . ?
C15 C20 C19 117.0(7) . . ?
C15 C20 C21 121.1(6) . . ?
C19 C20 C21 121.9(7) . . ?
C28 C33 C34 111.6(5) . . ?
C32 C33 C28 121.4(6) . . ?
C32 C33 C34 127.0(6) . . ?
C25 C26 C21 119.0(6) . . ?
C25 C26 C27 124.2(6) . . ?
C21 C26 C27 116.7(6) . . ?
C63 O3 Ir1 126.8(5) . . ?
N3 C54 C53 128.6(6) . . ?
C41 C54 C53 121.9(6) . . ?
C41 C54 N3 109.1(5) . . ?
N4 C41 C42 129.9(6) . . ?
C54 C41 N4 106.8(5) . . ?
C54 C41 C42 123.1(6) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.5(7) . . ?
C51 C50 H50 119.8 . . ?
C24 C25 C26 120.4(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
O4 C65 C66 115.0(6) . . ?
O4 C65 C64 126.0(7) . . ?
C64 C65 C66 119.1(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 120.9(8) . . ?
C16 C17 H17 119.5 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(6) . . ?
C6 C5 H5 120.7 . . ?
N2 C7 C6 130.5(6) . . ?
N1 C7 N2 110.2(5) . . ?
N1 C7 C6 118.6(6) . . ?
C5AA C1AA N2 121.9(7) . . ?
C5AA C1AA C9AA 120.0 . . ?
C9AA C1AA N2 118.1(7) . . ?
C1AA C5AA H5AA 120.0 . . ?
C6AA C5AA C1AA 120.0 . . ?
C6AA C5AA H5AA 120.0 . . ?
C5AA C6AA H6AA 120.0 . . ?
C5AA C6AA C7AA 120.0 . . ?
C7AA C6AA H6AA 120.0 . . ?
C6AA C7AA H7AA 120.0 . . ?
C8AA C7AA C6AA 120.0 . . ?
C8AA C7AA H7AA 120.0 . . ?
C7AA C8AA H8AA 120.0 . . ?
C7AA C8AA C9AA 120.0 . . ?
C9AA C8AA H8AA 120.0 . . ?
C1AA C9AA H9AA 120.0 . . ?
C8AA C9AA C1AA 120.0 . . ?
C8AA C9AA H9AA 120.0 . . ?
C26 C21 C20 120.4(6) . . ?
C22 C21 C20 121.4(7) . . ?
C22 C21 C26 118.2(7) . . ?
C23 C22 C21 121.7(8) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C44 C43 H43 119.5 . . ?
C44 C43 C42 121.0(7) . . ?
C42 C43 H43 119.5 . . ?
C50 C49 H49 119.4 . . ?
C50 C49 C48 121.3(7) . . ?
C48 C49 H49 119.4 . . ?
C2 C1 Ir1 127.4(5) . . ?
C2 C1 C6 117.1(6) . . ?
C6 C1 Ir1 115.1(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.7(6) . . ?
C31 C32 H32 120.1 . . ?
C4 O6 C57 118.7(6) . . ?
C3 C2 C1 121.6(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C53 C52 H52 119.4 . . ?
C51 C52 C53 121.2(7) . . ?
C51 C52 H52 119.4 . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(7) . . ?
C52 C51 H51 119.9 . . ?
O8 C30 C29 124.7(6) . . ?
O8 C30 C31 115.4(6) . . ?
C29 C30 C31 119.9(6) . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 O6 124.1(6) . . ?
O6 C4 C3 115.5(6) . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.3(7) . . ?
C45 C44 H44 120.4 . . ?
O5 C58 H58A 109.5 . . ?
O5 C58 H58B 109.5 . . ?
O5 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C46 C45 C44 119.8(7) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C43 C42 C41 124.2(6) . . ?
C47 C42 C41 115.5(6) . . ?
C47 C42 C43 120.2(6) . . ?
N4 C34 C33 131.0(5) . . ?
N3 C34 N4 111.0(5) . . ?
N3 C34 C33 117.9(6) . . ?
C31 O7 C55 116.7(5) . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 O7 124.0(6) . . ?
O7 C31 C30 115.7(6) . . ?
C14 C27 N1 108.8(6) . . ?
C14 C27 C26 121.0(6) . . ?
N1 C27 C26 129.9(6) . . ?
N4 C0BA C5BA 130.2(19) . . ?
N4 C0BA C1BA 109.1(19) . . ?
C5BA C0BA C1BA 120.0 . . ?
C0BA C5BA H5BA 120.0 . . ?
C0BA C5BA C4BA 120.0 . . ?
C4BA C5BA H5BA 120.0 . . ?
C5BA C4BA H4BA 120.0 . . ?
C3BA C4BA C5BA 120.0 . . ?
C3BA C4BA H4BA 120.0 . . ?
C4BA C3BA H3BA 120.0 . . ?
C2BA C3BA C4BA 120.0 . . ?
C2BA C3BA H3BA 120.0 . . ?
C3BA C2BA H2BA 120.0 . . ?
C3BA C2BA C1BA 120.0 . . ?
C1BA C2BA H2BA 120.0 . . ?
C0BA C1BA H1BA 120.0 . . ?
C2BA C1BA C0BA 120.0 . . ?
C2BA C1BA H1BA 120.0 . . ?
C5 C6 C7 126.6(6) . . ?
C1 C6 C5 122.2(6) . . ?
C1 C6 C7 111.0(6) . . ?
O7 C55 H55A 109.5 . . ?
O7 C55 H55B 109.5 . . ?
O7 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C46 C47 C48 122.3(7) . . ?
C42 C47 C46 116.9(7) . . ?
C42 C47 C48 120.8(6) . . ?
C53 C48 C49 117.0(7) . . ?
C53 C48 C47 121.5(6) . . ?
C49 C48 C47 121.5(7) . . ?
C60 C59 H59 119.2 . . ?
C60 C59 S1 121.6(9) . . ?
S1 C59 H59 119.2 . . ?
C72 O2 C73 119.3(14) . . ?
O2 C73 H73A 109.5 . . ?
O2 C73 H73B 109.5 . . ?
O2 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O2 C72 C71 109.9(10) . . ?
O1 C72 C71 131.9(15) . . ?
O1 C72 O2 118.2(16) . . ?
C87 O9 C86 115.1(17) . . ?
C91 S2 C66 89.2(9) . . ?
O9 C87 C4AA 121.6(16) . . ?
O10 C87 C4AA 118.7(16) . . ?
O10 C87 O9 119.0(16) . . ?
O9 C86 H86A 109.5 . . ?
O9 C86 H86B 109.5 . . ?
O9 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C13 C8 N2 115.9(13) . . ?
C13 C8 C9 120.0 . . ?
C9 C8 N2 124.1(13) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C36 C35 N4 122.8(13) . . ?
C36 C35 C40 122.3(11) . . ?
C40 C35 N4 115.0(11) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(13) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(10) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(9) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.9 . . ?
C40 C39 C38 118.1(10) . . ?
C40 C39 H39 120.9 . . ?
C35 C40 H40 120.7 . . ?
C39 C40 C35 118.7(11) . . ?
C39 C40 H40 120.7 . . ?
C68 C91 S2 119.8(15) . . ?
C68 C91 H91 120.1 . . ?
S2 C91 H91 120.1 . . ?
C62 S1 C59 85.3(5) . . ?
C2AA O1AA H1AA 128.8 . . ?
O1AA C2AA H2AA 109.5 . . ?
O1AA C2AA H2AB 109.5 . . ?
O1AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 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 O4 C65 C66 162.1(4) . . . . ?
Ir1 O4 C65 C64 -16.8(10) . . . . ?
Ir1 N3 C54 C53 32.0(12) . . . . ?
Ir1 N3 C54 C41 -155.2(6) . . . . ?
Ir1 N3 C34 N4 163.0(4) . . . . ?
Ir1 N3 C34 C33 -17.6(7) . . . . ?
Ir1 C28 C33 C32 -165.7(5) . . . . ?
Ir1 C28 C33 C34 13.2(7) . . . . ?
Ir1 N1 C7 N2 172.7(4) . . . . ?
Ir1 N1 C7 C6 -16.1(7) . . . . ?
Ir1 N1 C27 C14 -171.4(5) . . . . ?
Ir1 N1 C27 C26 15.7(11) . . . . ?
Ir1 C1 C2 C3 171.2(5) . . . . ?
Ir1 C1 C6 C5 -170.9(5) . . . . ?
Ir1 C1 C6 C7 14.3(7) . . . . ?
C63 C62 C3AA C60 179.3(9) . . . . ?
C63 C62 C0AA C4AA -179.4(8) . . . . ?
C63 C62 C61 C60 -172.2(10) . . . . ?
C63 C62 S1 C59 173.6(8) . . . . ?
C63 C64 C65 O4 0.9(13) . . . . ?
C63 C64 C65 C66 -178.0(7) . . . . ?
O5 C3 C2 C1 -178.3(7) . . . . ?
O5 C3 C4 C5 176.8(7) . . . . ?
O5 C3 C4 O6 -2.8(10) . . . . ?
C53 C54 C41 N4 171.3(6) . . . . ?
C53 C54 C41 C42 -12.7(10) . . . . ?
C53 C52 C51 C50 -1.7(11) . . . . ?
N2 C14 C27 N1 -2.2(7) . . . . ?
N2 C14 C27 C26 171.4(6) . . . . ?
N2 C7 C6 C5 -3.6(11) . . . . ?
N2 C7 C6 C1 170.9(6) . . . . ?
N2 C1AA C5AA C6AA 179.6(11) . . . . ?
N2 C1AA C9AA C8AA -179.6(10) . . . . ?
N2 C8 C13 C12 179(2) . . . . ?
N2 C8 C9 C10 -178(2) . . . . ?
C18 C19 C20 C15 -0.4(11) . . . . ?
C18 C19 C20 C21 -179.9(7) . . . . ?
C15 C14 C27 N1 174.8(6) . . . . ?
C15 C14 C27 C26 -11.5(10) . . . . ?
C15 C16 C17 C18 0.1(13) . . . . ?
C15 C20 C21 C26 -10.2(10) . . . . ?
C15 C20 C21 C22 168.3(7) . . . . ?
C14 N2 C7 N1 2.8(7) . . . . ?
C14 N2 C7 C6 -167.0(7) . . . . ?
C14 N2 C1AA C5AA -105.9(8) . . . . ?
C14 N2 C1AA C9AA 73.8(9) . . . . ?
C14 N2 C8 C13 -98.4(13) . . . . ?
C14 N2 C8 C9 80.1(17) . . . . ?
C14 C15 C16 C17 176.3(7) . . . . ?
C14 C15 C20 C19 -176.5(6) . . . . ?
C14 C15 C20 C21 3.0(9) . . . . ?
N4 C41 C42 C43 2.6(11) . . . . ?
N4 C41 C42 C47 -179.2(6) . . . . ?
N4 C0BA C5BA C4BA 170(3) . . . . ?
N4 C0BA C1BA C2BA -172(2) . . . . ?
N4 C35 C36 C37 -175.4(14) . . . . ?
N4 C35 C40 C39 174.9(12) . . . . ?
C57 O6 C4 C3 168.8(7) . . . . ?
C57 O6 C4 C5 -10.8(11) . . . . ?
C23 C24 C25 C26 1.2(11) . . . . ?
C19 C18 C17 C16 -0.1(14) . . . . ?
C19 C20 C21 C26 169.2(7) . . . . ?
C19 C20 C21 C22 -12.3(10) . . . . ?
O8 C30 C31 C32 179.4(6) . . . . ?
O8 C30 C31 O7 0.4(9) . . . . ?
C62 C63 C64 C65 -164.8(8) . . . . ?
C62 C63 O3 Ir1 173.8(5) . . . . ?
C62 C3AA C60 C89 0.0 . . . . ?
C3AA C62 C0AA C4AA 0.0 . . . . ?
C3AA C60 C89 C4AA 0.0 . . . . ?
C60 C89 C4AA C0AA 0.0 . . . . ?
C60 C89 C4AA C87 -169.9(17) . . . . ?
C60 C59 S1 C62 -3.0(12) . . . . ?
C89 C4AA C0AA C62 0.0 . . . . ?
C89 C4AA C87 O9 -33(2) . . . . ?
C89 C4AA C87 O10 157.0(16) . . . . ?
C0AA C62 C3AA C60 0.0 . . . . ?
C0AA C4AA C87 O9 159.1(15) . . . . ?
C0AA C4AA C87 O10 -11(3) . . . . ?
C61 C62 S1 C59 3.5(11) . . . . ?
C61 C60 C59 S1 1.5(15) . . . . ?
N3 C54 C41 N4 -2.1(7) . . . . ?
N3 C54 C41 C42 173.9(6) . . . . ?
C29 C28 C33 C32 3.6(9) . . . . ?
C29 C28 C33 C34 -177.5(6) . . . . ?
C29 C30 C31 C32 0.7(10) . . . . ?
C29 C30 C31 O7 -178.3(6) . . . . ?
C66 C70 C71 C69 0.0 . . . . ?
C66 C70 C71 C72 179.1(10) . . . . ?
C66 S2 C91 C68 3(2) . . . . ?
C70 C66 C67 C68 0.0 . . . . ?
C70 C66 C65 O4 4.1(7) . . . . ?
C70 C66 C65 C64 -176.9(6) . . . . ?
C70 C71 C69 C68 0.0 . . . . ?
C70 C71 C72 O2 -6.3(16) . . . . ?
C70 C71 C72 O1 171.9(14) . . . . ?
C71 C69 C68 C67 0.0 . . . . ?
C69 C71 C72 O2 172.8(10) . . . . ?
C69 C71 C72 O1 -9(2) . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C67 C66 C70 C71 0.0 . . . . ?
C67 C66 C65 O4 -174.2(5) . . . . ?
C67 C66 C65 C64 4.8(10) . . . . ?
C67 C66 S2 C91 0.1(11) . . . . ?
C67 C68 C91 S2 -4(2) . . . . ?
C16 C15 C14 N2 7.4(11) . . . . ?
C16 C15 C14 C27 -168.9(7) . . . . ?
C16 C15 C20 C19 0.4(10) . . . . ?
C16 C15 C20 C21 179.9(6) . . . . ?
C64 C63 C62 C3AA -14.9(12) . . . . ?
C64 C63 C62 C0AA 164.5(9) . . . . ?
C64 C63 C62 C61 -0.9(16) . . . . ?
C64 C63 C62 S1 -169.5(6) . . . . ?
C64 C63 O3 Ir1 0.9(11) . . . . ?
C28 C29 C30 O8 -175.2(6) . . . . ?
C28 C29 C30 C31 3.4(10) . . . . ?
C28 C33 C32 C31 0.3(10) . . . . ?
C28 C33 C34 N4 -177.1(6) . . . . ?
C28 C33 C34 N3 3.6(8) . . . . ?
N1 C7 C6 C5 -172.7(6) . . . . ?
N1 C7 C6 C1 1.8(8) . . . . ?
C24 C23 C22 C21 -2.6(12) . . . . ?
C46 C47 C48 C53 168.0(7) . . . . ?
C46 C47 C48 C49 -15.0(11) . . . . ?
C20 C15 C14 N2 -175.8(6) . . . . ?
C20 C15 C14 C27 7.8(10) . . . . ?
C20 C15 C16 C17 -0.2(11) . . . . ?
C20 C21 C22 C23 -178.5(7) . . . . ?
C33 C32 C31 C30 -2.5(10) . . . . ?
C33 C32 C31 O7 176.5(6) . . . . ?
C26 C21 C22 C23 0.0(11) . . . . ?
O3 C63 C62 C3AA 171.6(7) . . . . ?
O3 C63 C62 C0AA -9.1(11) . . . . ?
O3 C63 C62 C61 -174.5(11) . . . . ?
O3 C63 C62 S1 16.9(10) . . . . ?
O3 C63 C64 C65 8.0(14) . . . . ?
C54 C53 C52 C51 174.8(7) . . . . ?
C54 C53 C48 C49 -173.1(7) . . . . ?
C54 C53 C48 C47 4.0(10) . . . . ?
C54 N3 C34 N4 -2.1(7) . . . . ?
C54 N3 C34 C33 177.3(5) . . . . ?
C54 C41 C42 C43 -172.4(7) . . . . ?
C54 C41 C42 C47 5.8(10) . . . . ?
C41 N4 C34 N3 0.8(7) . . . . ?
C41 N4 C34 C33 -178.4(6) . . . . ?
C41 N4 C0BA C5BA 89(2) . . . . ?
C41 N4 C0BA C1BA -100.6(14) . . . . ?
C41 N4 C35 C36 -97.4(15) . . . . ?
C41 N4 C35 C40 83.9(15) . . . . ?
C41 C42 C47 C46 -173.1(7) . . . . ?
C41 C42 C47 C48 5.6(10) . . . . ?
C50 C49 C48 C53 -2.6(12) . . . . ?
C50 C49 C48 C47 -179.8(8) . . . . ?
C25 C26 C21 C20 -178.3(6) . . . . ?
C25 C26 C21 C22 3.1(10) . . . . ?
C25 C26 C27 C14 -171.0(6) . . . . ?
C25 C26 C27 N1 1.2(11) . . . . ?
C65 C66 C70 C71 -178.5(6) . . . . ?
C65 C66 C67 C68 178.1(7) . . . . ?
C65 C66 S2 C91 179.1(10) . . . . ?
C17 C18 C19 C20 0.2(13) . . . . ?
C7 N2 C14 C15 -177.1(7) . . . . ?
C7 N2 C14 C27 -0.3(7) . . . . ?
C7 N2 C1AA C5AA 81.9(9) . . . . ?
C7 N2 C1AA C9AA -98.5(8) . . . . ?
C7 N2 C8 C13 79.9(14) . . . . ?
C7 N2 C8 C9 -101.6(15) . . . . ?
C7 N1 C27 C14 4.0(7) . . . . ?
C7 N1 C27 C26 -168.9(7) . . . . ?
C1AA N2 C14 C15 9.4(11) . . . . ?
C1AA N2 C14 C27 -173.8(7) . . . . ?
C1AA N2 C7 N1 176.2(7) . . . . ?
C1AA N2 C7 C6 6.4(11) . . . . ?
C1AA C5AA C6AA C7AA 0.0 . . . . ?
C5AA C1AA C9AA C8AA 0.0 . . . . ?
C5AA C6AA C7AA C8AA 0.0 . . . . ?
C6AA C7AA C8AA C9AA 0.0 . . . . ?
C7AA C8AA C9AA C1AA 0.0 . . . . ?
C9AA C1AA C5AA C6AA 0.0 . . . . ?
C21 C26 C25 C24 -3.7(10) . . . . ?
C21 C26 C27 C14 3.8(9) . . . . ?
C21 C26 C27 N1 175.9(6) . . . . ?
C22 C23 C24 C25 2.0(12) . . . . ?
C43 C44 C45 C46 1.0(13) . . . . ?
C43 C42 C47 C46 5.1(10) . . . . ?
C43 C42 C47 C48 -176.1(7) . . . . ?
C49 C50 C51 C52 1.6(12) . . . . ?
C32 C33 C34 N4 1.7(11) . . . . ?
C32 C33 C34 N3 -177.5(6) . . . . ?
C2 C3 C4 C5 -2.2(11) . . . . ?
C2 C3 C4 O6 178.2(7) . . . . ?
C2 C1 C6 C5 1.7(9) . . . . ?
C2 C1 C6 C7 -173.1(6) . . . . ?
C52 C53 C54 N3 3.8(11) . . . . ?
C52 C53 C54 C41 -168.2(7) . . . . ?
C52 C53 C48 C49 2.6(10) . . . . ?
C52 C53 C48 C47 179.7(7) . . . . ?
C56 O8 C30 C29 6.4(10) . . . . ?
C56 O8 C30 C31 -172.2(7) . . . . ?
C51 C50 C49 C48 0.6(13) . . . . ?
C30 C29 C28 Ir1 162.4(5) . . . . ?
C30 C29 C28 C33 -5.4(9) . . . . ?
C4 C3 C2 C1 0.6(11) . . . . ?
C4 C5 C6 C7 170.6(7) . . . . ?
C4 C5 C6 C1 -3.2(10) . . . . ?
C44 C43 C42 C41 174.6(7) . . . . ?
C44 C43 C42 C47 -3.5(11) . . . . ?
C58 O5 C3 C2 6.0(12) . . . . ?
C58 O5 C3 C4 -172.9(8) . . . . ?
C45 C46 C47 C42 -3.9(12) . . . . ?
C45 C46 C47 C48 177.3(8) . . . . ?
C42 C43 C44 C45 0.3(12) . . . . ?
C42 C47 C48 C53 -10.7(11) . . . . ?
C42 C47 C48 C49 166.3(7) . . . . ?
C34 N4 C41 C54 0.8(7) . . . . ?
C34 N4 C41 C42 -174.8(6) . . . . ?
C34 N4 C0BA C5BA -90(2) . . . . ?
C34 N4 C0BA C1BA 80.7(17) . . . . ?
C34 N4 C35 C36 84.2(16) . . . . ?
C34 N4 C35 C40 -94.5(13) . . . . ?
C34 N3 C54 C53 -170.2(7) . . . . ?
C34 N3 C54 C41 2.6(7) . . . . ?
C34 C33 C32 C31 -178.5(6) . . . . ?
C27 N1 C7 N2 -4.2(7) . . . . ?
C27 N1 C7 C6 167.0(6) . . . . ?
C27 C26 C25 C24 170.9(7) . . . . ?
C27 C26 C21 C20 6.7(9) . . . . ?
C27 C26 C21 C22 -171.9(6) . . . . ?
C0BA N4 C41 C54 -178.1(15) . . . . ?
C0BA N4 C41 C42 6.2(17) . . . . ?
C0BA N4 C34 N3 179.8(15) . . . . ?
C0BA N4 C34 C33 0.5(17) . . . . ?
C0BA C5BA C4BA C3BA 0.0 . . . . ?
C5BA C0BA C1BA C2BA 0.0 . . . . ?
C5BA C4BA C3BA C2BA 0.0 . . . . ?
C4BA C3BA C2BA C1BA 0.0 . . . . ?
C3BA C2BA C1BA C0BA 0.0 . . . . ?
C1BA C0BA C5BA C4BA 0.0 . . . . ?
C6 C5 C4 C3 3.4(11) . . . . ?
C6 C5 C4 O6 -177.0(7) . . . . ?
C6 C1 C2 C3 -0.3(10) . . . . ?
C55 O7 C31 C32 11.2(10) . . . . ?
C55 O7 C31 C30 -169.8(7) . . . . ?
C47 C46 C45 C44 0.8(14) . . . . ?
C48 C53 C54 N3 179.3(7) . . . . ?
C48 C53 C54 C41 7.3(10) . . . . ?
C48 C53 C52 C51 -0.5(11) . . . . ?
C59 C60 C61 C62 1.3(16) . . . . ?
C73 O2 C72 C71 -178.0(13) . . . . ?
C73 O2 C72 O1 4(2) . . . . ?
C72 C71 C69 C68 -179.2(9) . . . . ?
S2 C66 C67 C68 -3.0(5) . . . . ?
S2 C66 C65 O4 7.0(10) . . . . ?
S2 C66 C65 C64 -174.0(7) . . . . ?
C87 C4AA C0AA C62 167(2) . . . . ?
C86 O9 C87 C4AA 178.0(19) . . . . ?
C86 O9 C87 O10 -12(3) . . . . ?
C8 N2 C14 C15 1.4(15) . . . . ?
C8 N2 C14 C27 178.3(11) . . . . ?
C8 N2 C7 N1 -175.8(11) . . . . ?
C8 N2 C7 C6 14.4(14) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C35 N4 C41 C54 -177.7(10) . . . . ?
C35 N4 C41 C42 6.6(13) . . . . ?
C35 N4 C34 N3 179.5(9) . . . . ?
C35 N4 C34 C33 0.3(12) . . . . ?
C35 C36 C37 C38 0.8(16) . . . . ?
C36 C35 C40 C39 -3.9(18) . . . . ?
C36 C37 C38 C39 -4.0(16) . . . . ?
C37 C38 C39 C40 3.3(15) . . . . ?
C38 C39 C40 C35 0.6(15) . . . . ?
C40 C35 C36 C37 3.2(19) . . . . ?
C91 C68 C67 C66 4.5(13) . . . . ?
S1 C62 C61 C60 -3.7(16) . . . . ?

