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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_me2_200k_0m
_database_code_depnum_ccdc_archive 'CCDC 2291027'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_mo_me2_200k_0m      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02209 Ang.
RESPONSE: Poor crystal and a racemic twin
;
# Added during the CSD deposition process: Sunday 27 August 2023 05:06 PM
# end Validation Reply Form

_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29.5 H22.5 Ir0.5 N2 O4)'
_chemical_formula_sum            'C59 H45 Ir N4 O8'
_chemical_formula_weight         1130.19
_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'
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'
Ir Ir -1.4442 7.9887 '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           30
_space_group_name_H-M_alt        'P n c 2'
_space_group_name_Hall           'P 2 -2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'

_cell_length_a                   29.2455(14)
_cell_length_b                   13.7868(7)
_cell_length_c                   12.7980(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5160.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1216 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8141.
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    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            82138
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.633
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            '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 D8 Venture'
_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                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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         0.903
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6649
_reflns_number_total             9157
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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         1.690
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+12.8026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.60(3)
 0.40(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-C9 \\sim N2-C36
 with sigma of 0.02
 N4-C37 \\sim N4-C41
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C36 \\sim C35 \\sim
C34 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C30) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C024) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C41) = Uanis(C31) = Uanis(C33) = Uanis(C43) = Uanis(C32) = Uanis(C1A) =
Uanis(C42) = Uanis(C37) = Uanis(C1C) = Uanis(C1E) = Uanis(C1B) = Uanis(C1D)
5. Others
 Fixed Sof: C9(0.6) C10(0.6) H10(0.6) C11(0.6) H11(0.6) C12(0.6) H12(0.6)
 C13(0.6) H13(0.6) C14(0.6) H14(0.6) C41(0.5) C31(0.5) H31(0.5) C33(0.5)
 H33(0.5) C43(0.5) H43(0.5) C32(0.5) H32(0.5) C1A(0.5) H1A(0.5) C42(0.5)
 H42(0.5) C37(0.5) C1C(0.5) H1C(0.5) C1E(0.5) H1E(0.5) C1B(0.5) H1B(0.5)
 C1D(0.5) H1D(0.5) C36(0.4) C35(0.4) H35(0.4) C34(0.4) H34(0.4) C38(0.4)
 H38(0.4) C39(0.4) H39(0.4) C40(0.4) H40(0.4)
 Fixed U11: C01M(0.03274)
 Fixed U12: C01M(-0.00436)
 Fixed U13: C01M(0.00061)
 Fixed U22: C01M(0.0413)
 Fixed U23: C01M(-0.00306)
 Fixed U33: C01M(0.04499)
 Fixed X: Ir2(0)
 Fixed Y: Ir2(0.5)
 Fixed Z: Ir2(0.43135)
6.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C6(H6), C18(H18), C16(H16), C28(H28), C3(H3), C00M(H00M),
 C24(H24), C17(H17), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C31(H31),
  C33(H33), C43(H43), C32(H32), C1A(H1A), C00W(H00W), C19(H19), C25(H25),
 C016(H016), C26(H26), C42(H42), C1C(H1C), C1E(H1E), C1B(H1B), C1D(H1D),
 C01B(H01B), C01C(H01C), C01O(H01O), C01R(H01R), C01T(H01T), C01U(H01U),
 C01X(H01X), C2(H2), C01Z(H01Z), C22(H22), C35(H35), C34(H34), C38(H38),
 C39(H39), C40(H40)
6.b Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C14), C41(C31,C33,C43,C32,C1A), C42(C37,C1C,C1E,C1B,C1D),
 C36(C35,C34,C38,C39,C40)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C30(H30A,H30B,H30C), C021(H02A,H02B,H02C), C024(H02D,H02E,
 H02F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.500000 0.500000 0.56924(5) 0.0462(2) Uani 1 2 d S T P . .
Ir2 Ir 0.000000 0.500000 0.431350 0.01979(11) Uani 1 2 d S T P . .
O2 O 0.5467(5) 0.4550(9) 0.6879(10) 0.047(3) Uani 1 1 d . . . . .
O1 O 0.3437(5) 0.5906(11) 0.2578(12) 0.069(3) Uani 1 1 d . . . . .
C006 C 0.000000 0.500000 0.1769(14) 0.047(5) Uani 1 2 d S T P . .
H006 H 0.000001 0.500004 0.102673 0.057 Uiso 1 2 calc R U P . .
N1 N 0.4646(4) 0.3731(8) 0.5558(12) 0.040(3) Uani 1 1 d . . . . .
N2 N 0.4113(4) 0.2860(9) 0.4738(10) 0.047(3) Uani 1 1 d D . . . .
O4 O 0.7368(4) 0.4059(9) 0.9180(16) 0.086(4) Uani 1 1 d . . . . .
C23 C 0.5775(6) 0.4284(11) 0.8551(13) 0.050(4) Uani 1 1 d . . . . .
C1 C 0.4538(7) 0.5370(14) 0.4644(14) 0.048(5) Uani 1 1 d . . . . .
C6 C 0.3867(5) 0.4815(10) 0.3618(14) 0.052(4) Uani 1 1 d . . . . .
H6 H 0.367091 0.429453 0.342900 0.062 Uiso 1 1 calc R U . . .
O6 O -0.0473(4) 0.5448(7) 0.3092(9) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.4312(6) 0.3749(13) 0.4844(13) 0.048(4) Uani 1 1 d . . . . .
C18 C 0.4863(5) 0.1415(12) 0.6942(14) 0.058(5) Uani 1 1 d . . . . .
H18 H 0.504801 0.111616 0.745968 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4670(5) 0.2788(10) 0.5954(11) 0.043(4) Uani 1 1 d . . . . .
C16 C 0.4257(5) 0.1274(11) 0.5677(18) 0.050(4) Uani 1 1 d . . . . .
H16 H 0.403318 0.090327 0.531604 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3788(7) 0.5757(15) 0.3212(14) 0.051(5) Uani 1 1 d . . . . .
C28 C 0.6208(7) 0.4340(14) 0.8209(16) 0.053(5) Uani 1 1 d . . . . .
H28 H 0.626410 0.454862 0.751385 0.064 Uiso 1 1 calc R U . . .
C3 C 0.4074(6) 0.6514(12) 0.3562(14) 0.053(4) Uani 1 1 d . . . . .
H3 H 0.401896 0.716341 0.334662 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6578(8) 0.4099(15) 0.8848(19) 0.054(3) Uani 1 1 d . . . . .
C00M C 0.0547(5) 0.3683(9) 0.5769(15) 0.035(3) Uani 1 1 d . . . . .
H00M H 0.034828 0.316591 0.558187 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4334(5) 0.2223(10) 0.5463(12) 0.051(4) Uani 1 1 d . . . . .
C24 C 0.5681(6) 0.3944(12) 0.9599(11) 0.051(4) Uani 1 1 d . . . . .
H24 H 0.537667 0.390420 0.985463 0.061 Uiso 1 1 calc R U . . .
O7 O -0.2136(5) 0.5589(13) 0.2430(15) 0.099(5) Uani 1 1 d . . . . .
N3 N 0.0355(3) 0.6277(6) 0.4453(11) 0.025(2) Uani 1 1 d . . . . .
C17 C 0.4530(6) 0.0878(11) 0.6468(15) 0.054(5) Uani 1 1 d . . . . .
H17 H 0.448382 0.022405 0.667739 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3774(5) 0.2536(12) 0.4018(11) 0.045(3) Uani 0.6 1 d DG U P A 1
C10 C 0.3923(4) 0.1984(13) 0.3176(13) 0.049(4) Uani 0.6 1 d G U P A 1
H10 H 0.423794 0.182901 0.310620 0.059 Uiso 0.6 1 calc R U P A 1
C11 C 0.3611(6) 0.1658(12) 0.2436(11) 0.057(4) Uani 0.6 1 d G U P A 1
H11 H 0.371273 0.128040 0.185987 0.068 Uiso 0.6 1 calc R U P A 1
C12 C 0.3150(5) 0.1884(13) 0.2538(11) 0.061(4) Uani 0.6 1 d G U P A 1
H12 H 0.293668 0.166151 0.203177 0.073 Uiso 0.6 1 calc R U P A 1
C13 C 0.3001(4) 0.2437(13) 0.3380(12) 0.059(4) Uani 0.6 1 d G U P A 1
H13 H 0.268584 0.259123 0.344999 0.071 Uiso 0.6 1 calc R U P A 1
C14 C 0.3313(5) 0.2762(11) 0.4121(10) 0.052(4) Uani 0.6 1 d G U P A 1
H14 H 0.321104 0.313985 0.469634 0.063 Uiso 0.6 1 calc R U P A 1
C41 C 0.1220(6) 0.7444(17) 0.5994(17) 0.0442(17) Uani 0.5 1 d DG . P B 2
C31 C 0.1133(4) 0.7948(19) 0.6914(19) 0.0442(17) Uani 0.5 1 d G . P B 2
H31 H 0.082724 0.808535 0.711325 0.053 Uiso 0.5 1 calc R U P B 2
C33 C 0.1494(6) 0.8250(15) 0.7541(14) 0.0442(17) Uani 0.5 1 d G . P B 2
H33 H 0.143456 0.859385 0.817012 0.053 Uiso 0.5 1 calc R U P B 2
C43 C 0.1942(5) 0.8049(12) 0.7249(13) 0.0442(17) Uani 0.5 1 d G . P B 2
H43 H 0.218849 0.825507 0.767855 0.053 Uiso 0.5 1 calc R U P B 2
C32 C 0.2029(5) 0.7545(12) 0.6330(14) 0.0442(17) Uani 0.5 1 d G . P B 2
H32 H 0.233511 0.740778 0.613010 0.053 Uiso 0.5 1 calc R U P B 2
C1A C 0.1668(7) 0.7243(13) 0.5702(13) 0.0442(17) Uani 0.5 1 d G . P B 2
H1A H 0.172780 0.689926 0.507322 0.053 Uiso 0.5 1 calc R U P B 2
C00W C -0.1487(6) 0.6247(11) 0.0107(12) 0.044(4) Uani 1 1 d . . . . .
H00W H -0.173361 0.635915 -0.036012 0.053 Uiso 1 1 calc R U . . .
C00X C -0.0393(4) 0.5383(8) 0.2147(11) 0.026(3) Uani 1 1 d . . . . .
C00Y C 0.0783(4) 0.5356(8) 0.5698(13) 0.024(2) Uani 1 1 d . . . . .
N4 N 0.0877(3) 0.7165(6) 0.5250(9) 0.030(2) Uani 1 1 d D . . . .
C29 C 0.7038(7) 0.4176(14) 0.8401(17) 0.063(5) Uani 1 1 d . . . . .
C19 C 0.4941(5) 0.2381(19) 0.670(2) 0.050(5) Uani 1 1 d . . . . .
H19 H 0.517507 0.274246 0.703497 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6038(6) 0.3686(13) 1.0201(15) 0.060(4) Uani 1 1 d . . . . .
H25 H 0.598532 0.346919 1.089546 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4234(5) 0.4651(9) 0.4297(19) 0.048(3) Uani 1 1 d . . . . .
O8 O -0.2356(4) 0.5918(10) 0.0812(13) 0.078(4) Uani 1 1 d . . . . .
C21 C 0.5387(5) 0.4635(10) 0.7861(13) 0.045(4) Uani 1 1 d . . . . .
C016 C 0.0043(5) 0.7619(13) 0.3279(13) 0.031(3) Uani 1 1 d . . . . .
H016 H -0.019518 0.725936 0.295731 0.037 Uiso 1 1 calc R U . . .
O5 O 0.1584(5) 0.4122(8) 0.7417(11) 0.047(3) Uani 1 1 d . . . . .
C26 C 0.6492(7) 0.3734(13) 0.9817(18) 0.065(5) Uani 1 1 d . . . . .
H26 H 0.673744 0.350909 1.023800 0.078 Uiso 1 1 calc R U . . .
C42 C 0.1690(7) 0.7542(13) 0.5715(12) 0.0442(17) Uani 0.5 1 d G . P B 1
H42 H 0.180210 0.729267 0.507291 0.053 Uiso 0.5 1 calc R U P B 1
C37 C 0.1226(6) 0.7484(17) 0.5945(17) 0.0442(17) Uani 0.5 1 d DG . P B 1
C1C C 0.1061(5) 0.7849(19) 0.6885(19) 0.0442(17) Uani 0.5 1 d G . P B 1
H1C H 0.074454 0.780850 0.704268 0.053 Uiso 0.5 1 calc R U P B 1
C1E C 0.1361(6) 0.8272(15) 0.7595(14) 0.0442(17) Uani 0.5 1 d G . P B 1
H1E H 0.124812 0.852181 0.823780 0.053 Uiso 0.5 1 calc R U P B 1
C1B C 0.1824(5) 0.8331(12) 0.7365(13) 0.0442(17) Uani 0.5 1 d G . P B 1
H1B H 0.202870 0.862056 0.785048 0.053 Uiso 0.5 1 calc R U P B 1
C1D C 0.1989(5) 0.7966(12) 0.6425(14) 0.0442(17) Uani 0.5 1 d G . P B 1
H1D H 0.230569 0.800600 0.626805 0.053 Uiso 0.5 1 calc R U P B 1
C01A C -0.2063(6) 0.5791(12) 0.1519(19) 0.063(5) Uani 1 1 d . . . . .
C01B C 0.0913(5) 0.3507(9) 0.6434(12) 0.037(3) Uani 1 1 d . . . . .
H01B H 0.096164 0.287271 0.670067 0.044 Uiso 1 1 calc R U . . .
C01C C 0.0467(5) 0.9124(9) 0.3546(12) 0.039(4) Uani 1 1 d . . . . .
H01C H 0.050269 0.978893 0.336965 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3238(8) 0.6750(17) 0.257(2) 0.128(10) Uani 1 1 d . . . . .
H5A H 0.294166 0.669820 0.221611 0.192 Uiso 1 1 calc R U . . .
H5B H 0.343112 0.721688 0.219612 0.192 Uiso 1 1 calc R U . . .
H5C H 0.319139 0.697225 0.328886 0.192 Uiso 1 1 calc R U . . .
O3 O 0.7147(5) 0.4302(17) 0.7538(17) 0.116(6) Uani 1 1 d . U . . .
C01G C 0.0663(4) 0.7758(7) 0.4556(8) 0.026(3) Uani 1 1 d . . . . .
C01H C 0.0335(4) 0.7201(7) 0.4060(8) 0.027(3) Uani 1 1 d . . . . .
C01I C 0.0682(4) 0.6265(8) 0.5170(11) 0.027(3) Uani 1 1 d . . . . .
C30 C 0.7832(8) 0.423(2) 0.866(2) 0.118(9) Uani 1 1 d . U . . .
H30A H 0.778810 0.452053 0.797487 0.176 Uiso 1 1 calc R U . . .
H30B H 0.799107 0.360409 0.858629 0.176 Uiso 1 1 calc R U . . .
H30C H 0.801631 0.466046 0.910134 0.176 Uiso 1 1 calc R U . . .
C01L C 0.1203(7) 0.4241(13) 0.6709(13) 0.035(4) Uani 1 1 d . . . . .
C01M C -0.1571(7) 0.5939(14) 0.1132(16) 0.040 Uani 1 1 d . . . . .
C01O C -0.1048(6) 0.6384(11) -0.0213(12) 0.048(4) Uani 1 1 d . . . . .
H01O H -0.098511 0.666839 -0.087391 0.058 Uiso 1 1 calc R U . . .
C01P C -0.0765(4) 0.5729(8) 0.1421(10) 0.026(3) Uani 1 1 d . . . . .
C01R C -0.1221(7) 0.5682(12) 0.1770(13) 0.033(4) Uani 1 1 d . . . . .
H01R H -0.128421 0.546873 0.246083 0.039 Uiso 1 1 calc R U . . .
C01S C 0.0468(6) 0.4615(12) 0.5370(11) 0.020(3) Uani 1 1 d . . . . .
C01T C 0.1140(4) 0.5160(8) 0.6385(10) 0.031(3) Uani 1 1 d . . . . .
H01T H 0.133522 0.566534 0.661982 0.037 Uiso 1 1 calc R U . . .
C01U C -0.0683(5) 0.6093(9) 0.0461(11) 0.036(3) Uani 1 1 d . . . . .
H01U H -0.037583 0.615849 0.022812 0.043 Uiso 1 1 calc R U . . .
C01X C 0.0129(4) 0.8568(8) 0.3026(11) 0.035(3) Uani 1 1 d . . . . .
H01X H -0.004344 0.886213 0.248346 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4432(6) 0.6306(10) 0.4212(18) 0.048(4) Uani 1 1 d . . . . .
H2 H 0.462782 0.682847 0.439552 0.058 Uiso 1 1 calc R U . . .
C01Z C 0.0739(4) 0.8731(7) 0.4290(18) 0.037(3) Uani 1 1 d . . . . .
H01Z H 0.097317 0.909969 0.461855 0.044 Uiso 1 1 calc R U . . .
C021 C 0.1756(6) 0.3118(9) 0.7509(13) 0.060(4) Uani 1 1 d . . . . .
H02A H 0.180881 0.285052 0.681012 0.090 Uiso 1 1 calc R U . . .
H02B H 0.153042 0.271991 0.787742 0.090 Uiso 1 1 calc R U . . .
H02C H 0.204423 0.311860 0.790137 0.090 Uiso 1 1 calc R U . . .
C024 C -0.2836(6) 0.5777(16) 0.106(2) 0.087(6) Uani 1 1 d . U . . .
H02D H -0.300819 0.565402 0.042050 0.130 Uiso 1 1 calc R U . . .
H02E H -0.295525 0.636081 0.140501 0.130 Uiso 1 1 calc R U . . .
H02F H -0.286774 0.522141 0.153559 0.130 Uiso 1 1 calc R U . . .
C22 C 0.500000 0.500000 0.8411(11) 0.024(3) Uani 1 2 d S T P . .
H22 H 0.500000 0.500002 0.915326 0.029 Uiso 1 2 calc R U P . .
C36 C 0.3767(6) 0.2439(18) 0.4083(17) 0.048(4) Uani 0.4 1 d DG U P A 2
C35 C 0.3856(6) 0.2242(18) 0.3038(18) 0.050(4) Uani 0.4 1 d G U P A 2
H35 H 0.415332 0.234895 0.276093 0.060 Uiso 0.4 1 calc R U P A 2
C34 C 0.3510(8) 0.1890(18) 0.2397(14) 0.056(4) Uani 0.4 1 d G U P A 2
H34 H 0.357100 0.175610 0.168184 0.068 Uiso 0.4 1 calc R U P A 2
C38 C 0.3075(7) 0.1734(18) 0.2801(16) 0.059(4) Uani 0.4 1 d G U P A 2
H38 H 0.283890 0.149364 0.236320 0.070 Uiso 0.4 1 calc R U P A 2
C39 C 0.2986(6) 0.1931(17) 0.3847(16) 0.059(4) Uani 0.4 1 d G U P A 2
H39 H 0.268911 0.182401 0.412367 0.070 Uiso 0.4 1 calc R U P A 2
C40 C 0.3332(7) 0.2283(17) 0.4488(13) 0.052(4) Uani 0.4 1 d G U P A 2
H40 H 0.327142 0.241686 0.520278 0.062 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 O2 2.133(13) 2_665 ?
Ir1 O2 2.133(13) . ?
Ir1 N1 2.040(11) . ?
Ir1 N1 2.040(11) 2_665 ?
Ir1 C1 1.97(2) 2_665 ?
Ir1 C1 1.97(2) . ?
Ir2 O6 2.176(12) . ?
Ir2 O6 2.176(12) 2_565 ?
Ir2 N3 2.052(9) . ?
Ir2 N3 2.052(9) 2_565 ?
Ir2 C01S 1.996(14) 2_565 ?
Ir2 C01S 1.996(14) . ?
O2 C21 1.28(2) . ?
O1 C4 1.33(2) . ?
O1 C5 1.30(2) . ?
C006 H006 0.9500 . ?
C006 C00X 1.354(13) . ?
C006 C00X 1.353(13) 2_565 ?
N1 C8 1.34(2) . ?
N1 C20 1.397(18) . ?
N2 C8 1.36(2) . ?
N2 C15 1.432(17) . ?
N2 C9 1.425(16) . ?
N2 C36 1.436(19) . ?
O4 C29 1.40(2) . ?
O4 C30 1.53(3) . ?
C23 C28 1.34(3) . ?
C23 C24 1.45(2) . ?
C23 C21 1.52(2) . ?
C1 C7 1.41(3) . ?
C1 C2 1.44(2) . ?
C6 H6 0.9500 . ?
C6 C4 1.42(2) . ?
C6 C7 1.40(2) . ?
O6 C00X 1.236(17) . ?
C8 C7 1.44(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.37(2) . ?
C18 C19 1.39(3) . ?
C20 C15 1.403(19) . ?
C20 C19 1.36(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.36(2) . ?
C16 C17 1.40(3) . ?
C4 C3 1.41(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.40(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.37(2) . ?
C27 C29 1.47(3) . ?
C27 C26 1.36(3) . ?
C00M H00M 0.9500 . ?
C00M C01B 1.39(2) . ?
C00M C01S 1.40(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.35(2) . ?
O7 C01A 1.22(3) . ?
N3 C01H 1.371(14) . ?
N3 C01I 1.324(17) . ?
C17 H17 0.9500 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C41 C31 1.3900 . ?
C41 C1A 1.3900 . ?
C41 N4 1.437(15) . ?
C31 H31 0.9500 . ?
C31 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C01M 1.40(2) . ?
C00W C01O 1.36(2) . ?
C00X C01P 1.508(18) . ?
C00Y C01I 1.454(17) . ?
C00Y C01S 1.44(2) . ?
C00Y C01T 1.391(18) . ?
N4 C37 1.424(15) . ?
N4 C01G 1.359(14) . ?
N4 C01I 1.369(15) . ?
C29 O3 1.16(3) . ?
C19 H19 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.42(3) . ?
O8 C01A 1.26(2) . ?
O8 C024 1.453(19) . ?
C21 C22 1.425(18) . ?
C016 H016 0.9500 . ?
C016 C01H 1.43(2) . ?
C016 C01X 1.37(2) . ?
O5 C01L 1.45(2) . ?
O5 C021 1.478(15) . ?
C26 H26 0.9500 . ?
C42 H42 0.9500 . ?
C42 C37 1.3900 . ?
C42 C1D 1.3900 . ?
C37 C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1E 1.3900 . ?
C1E H1E 0.9500 . ?
C1E C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C01A C01M 1.53(3) . ?
C01B H01B 0.9500 . ?
C01B C01L 1.37(2) . ?
C01C H01C 0.9500 . ?
C01C C01X 1.416(19) . ?
C01C C01Z 1.36(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C01G C01H 1.382(15) . ?
C01G C01Z 1.402(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C01L C01T 1.35(2) . ?
C01M C01R 1.36(3) . ?
C01O H01O 0.9500 . ?
C01O C01U 1.431(19) . ?
C01P C01R 1.41(2) . ?
C01P C01U 1.349(19) . ?
C01R H01R 0.9500 . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01X H01X 0.9500 . ?
C2 H2 0.9500 . ?
C01Z H01Z 0.9500 . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C024 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C024 H02F 0.9800 . ?
C22 H22 0.9500 . ?
C36 C35 1.3900 . ?
C36 C40 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 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
O2 Ir1 O2 89.3(7) . 2_665 ?
N1 Ir1 O2 89.1(5) 2_665 . ?
N1 Ir1 O2 97.8(5) . . ?
N1 Ir1 O2 97.8(5) 2_665 2_665 ?
N1 Ir1 O2 89.1(5) . 2_665 ?
N1 Ir1 N1 170.3(9) 2_665 . ?
C1 Ir1 O2 88.3(5) . 2_665 ?
C1 Ir1 O2 88.3(5) 2_665 . ?
C1 Ir1 O2 176.4(8) . . ?
C1 Ir1 O2 176.4(8) 2_665 2_665 ?
C1 Ir1 N1 93.9(7) . 2_665 ?
C1 Ir1 N1 79.4(7) . . ?
C1 Ir1 N1 93.9(7) 2_665 . ?
C1 Ir1 N1 79.4(7) 2_665 2_665 ?
C1 Ir1 C1 94.2(11) 2_665 . ?
O6 Ir2 O6 88.2(6) 2_565 . ?
N3 Ir2 O6 89.1(4) . 2_565 ?
N3 Ir2 O6 89.1(4) 2_565 . ?
N3 Ir2 O6 98.1(4) . . ?
N3 Ir2 O6 98.1(4) 2_565 2_565 ?
N3 Ir2 N3 170.0(8) . 2_565 ?
C01S Ir2 O6 88.6(4) . 2_565 ?
C01S Ir2 O6 176.1(7) . . ?
C01S Ir2 O6 176.1(7) 2_565 2_565 ?
C01S Ir2 O6 88.6(4) 2_565 . ?
C01S Ir2 N3 79.7(6) 2_565 2_565 ?
C01S Ir2 N3 79.7(6) . . ?
C01S Ir2 N3 93.5(6) . 2_565 ?
C01S Ir2 N3 93.5(6) 2_565 . ?
C01S Ir2 C01S 94.8(9) . 2_565 ?
C21 O2 Ir1 123.7(11) . . ?
C5 O1 C4 119.4(17) . . ?
C00X C006 H006 110.9 2_565 . ?
C00X C006 H006 110.9 . . ?
C00X C006 C00X 138.1(18) 2_565 . ?
C8 N1 Ir1 114.4(11) . . ?
C8 N1 C20 107.6(13) . . ?
C20 N1 Ir1 137.9(10) . . ?
C8 N2 C15 107.1(12) . . ?
C8 N2 C9 130.0(13) . . ?
C8 N2 C36 136.2(15) . . ?
C15 N2 C36 116.6(14) . . ?
C9 N2 C15 122.7(12) . . ?
C29 O4 C30 106.7(18) . . ?
C28 C23 C24 120.0(18) . . ?
C28 C23 C21 119.9(16) . . ?
C24 C23 C21 120.0(16) . . ?
C7 C1 Ir1 117.8(14) . . ?
C7 C1 C2 112.0(18) . . ?
C2 C1 Ir1 130.0(15) . . ?
C4 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C4 120.0(15) . . ?
C00X O6 Ir2 124.2(10) . . ?
N1 C8 N2 111.3(14) . . ?
N1 C8 C7 117.5(15) . . ?
N2 C8 C7 131.1(15) . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.6(18) . . ?
C19 C18 H18 118.7 . . ?
N1 C20 C15 108.6(13) . . ?
C19 C20 N1 131.9(15) . . ?
C19 C20 C15 119.5(15) . . ?
C15 C16 H16 122.3 . . ?
C15 C16 C17 115.3(15) . . ?
C17 C16 H16 122.3 . . ?
O1 C4 C6 119.5(18) . . ?
O1 C4 C3 122.6(18) . . ?
C3 C4 C6 117.8(17) . . ?
C23 C28 H28 119.1 . . ?
C23 C28 C27 121.9(19) . . ?
C27 C28 H28 119.1 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(16) . . ?
C2 C3 H3 120.3 . . ?
C28 C27 C29 117.8(19) . . ?
C26 C27 C28 118(2) . . ?
C26 C27 C29 124(2) . . ?
C01B C00M H00M 119.7 . . ?
C01B C00M C01S 120.6(13) . . ?
C01S C00M H00M 119.7 . . ?
C20 C15 N2 105.4(12) . . ?
C16 C15 N2 130.4(15) . . ?
C16 C15 C20 124.2(15) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.0(17) . . ?
C25 C24 H24 121.0 . . ?
C01H N3 Ir2 138.1(9) . . ?
C01I N3 Ir2 114.5(8) . . ?
C01I N3 C01H 107.2(10) . . ?
C18 C17 C16 121.1(15) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C10 C9 N2 117.1(12) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 N2 122.9(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C31 C41 C1A 120.0 . . ?
C31 C41 N4 124.5(15) . . ?
C1A C41 N4 115.3(15) . . ?
C41 C31 H31 120.0 . . ?
C33 C31 C41 120.0 . . ?
C33 C31 H31 120.0 . . ?
C31 C33 H33 120.0 . . ?
C31 C33 C43 120.0 . . ?
C43 C33 H33 120.0 . . ?
C33 C43 H43 120.0 . . ?
C32 C43 C33 120.0 . . ?
C32 C43 H43 120.0 . . ?
C43 C32 H32 120.0 . . ?
C43 C32 C1A 120.0 . . ?
C1A C32 H32 120.0 . . ?
C41 C1A H1A 120.0 . . ?
C32 C1A C41 120.0 . . ?
C32 C1A H1A 120.0 . . ?
C01M C00W H00W 120.3 . . ?
C01O C00W H00W 120.3 . . ?
C01O C00W C01M 119.4(16) . . ?
C006 C00X C01P 121.0(12) . . ?
O6 C00X C006 122.6(14) . . ?
O6 C00X C01P 116.3(12) . . ?
C01S C00Y C01I 110.3(12) . . ?
C01T C00Y C01I 127.8(11) . . ?
C01T C00Y C01S 121.8(11) . . ?
C01G N4 C41 126.4(13) . . ?
C01G N4 C37 123.5(13) . . ?
C01G N4 C01I 107.7(10) . . ?
C01I N4 C41 125.7(14) . . ?
C01I N4 C37 128.7(14) . . ?
O4 C29 C27 110.2(18) . . ?
O3 C29 O4 120(2) . . ?
O3 C29 C27 129(2) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 C18 117.2(17) . . ?
C20 C19 H19 121.4 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(17) . . ?
C26 C25 H25 119.5 . . ?
C1 C7 C8 110.7(17) . . ?
C6 C7 C1 124.6(15) . . ?
C6 C7 C8 124.2(14) . . ?
C01A O8 C024 118.6(18) . . ?
O2 C21 C23 113.9(14) . . ?
O2 C21 C22 131.2(14) . . ?
C22 C21 C23 114.8(14) . . ?
C01H C016 H016 122.0 . . ?
C01X C016 H016 122.0 . . ?
C01X C016 C01H 116.0(12) . . ?
C01L O5 C021 114.8(13) . . ?
C27 C26 C25 121(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C37 C42 H42 120.0 . . ?
C37 C42 C1D 120.0 . . ?
C1D C42 H42 120.0 . . ?
C42 C37 N4 125.8(15) . . ?
C1C C37 N4 113.9(15) . . ?
C1C C37 C42 120.0 . . ?
C37 C1C H1C 120.0 . . ?
C1E C1C C37 120.0 . . ?
C1E C1C H1C 120.0 . . ?
C1C C1E H1E 120.0 . . ?
C1C C1E C1B 120.0 . . ?
C1B C1E H1E 120.0 . . ?
C1E C1B H1B 120.0 . . ?
C1E C1B C1D 120.0 . . ?
C1D C1B H1B 120.0 . . ?
C42 C1D H1D 120.0 . . ?
C1B C1D C42 120.0 . . ?
C1B C1D H1D 120.0 . . ?
O7 C01A O8 126.9(19) . . ?
O7 C01A C01M 120.4(19) . . ?
O8 C01A C01M 113(2) . . ?
C00M C01B H01B 119.8 . . ?
C01L C01B C00M 120.5(13) . . ?
C01L C01B H01B 119.8 . . ?
C01X C01C H01C 119.2 . . ?
C01Z C01C H01C 119.2 . . ?
C01Z C01C C01X 121.6(11) . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C01G C01H 106.6(9) . . ?
N4 C01G C01Z 131.4(11) . . ?
C01H C01G C01Z 122.0(12) . . ?
N3 C01H C016 130.8(12) . . ?
N3 C01H C01G 108.6(10) . . ?
C01G C01H C016 120.6(11) . . ?
N3 C01I C00Y 118.6(11) . . ?
N3 C01I N4 110.0(11) . . ?
N4 C01I C00Y 131.4(12) . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C01B C01L O5 123.8(15) . . ?
C01T C01L O5 113.9(15) . . ?
C01T C01L C01B 122.2(16) . . ?
C00W C01M C01A 120.6(19) . . ?
C01R C01M C00W 120.6(18) . . ?
C01R C01M C01A 118.6(17) . . ?
C00W C01O H01O 120.5 . . ?
C00W C01O C01U 118.9(14) . . ?
C01U C01O H01O 120.5 . . ?
C01R C01P C00X 118.3(12) . . ?
C01U C01P C00X 123.4(12) . . ?
C01U C01P C01R 118.3(14) . . ?
C01M C01R C01P 120.9(15) . . ?
C01M C01R H01R 119.6 . . ?
C01P C01R H01R 119.6 . . ?
C00M C01S Ir2 127.1(12) . . ?
C00M C01S C00Y 116.1(13) . . ?
C00Y C01S Ir2 116.6(10) . . ?
C00Y C01T H01T 120.6 . . ?
C01L C01T C00Y 118.7(13) . . ?
C01L C01T H01T 120.7 . . ?
C01O C01U H01U 119.3 . . ?
C01P C01U C01O 121.4(14) . . ?
C01P C01U H01U 119.3 . . ?
C016 C01X C01C 122.2(12) . . ?
C016 C01X H01X 118.9 . . ?
C01C C01X H01X 118.9 . . ?
C1 C2 H2 117.0 . . ?
C3 C2 C1 126.1(17) . . ?
C3 C2 H2 117.0 . . ?
C01C C01Z C01G 117.4(13) . . ?
C01C C01Z H01Z 121.3 . . ?
C01G C01Z H01Z 121.3 . . ?
O5 C021 H02A 109.5 . . ?
O5 C021 H02B 109.5 . . ?
O5 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
O8 C024 H02D 109.5 . . ?
O8 C024 H02E 109.5 . . ?
O8 C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C21 C22 C21 120.8(15) 2_665 . ?
C21 C22 H22 119.6 . . ?
C21 C22 H22 119.6 2_665 . ?
C35 C36 N2 120.6(16) . . ?
C35 C36 C40 120.0 . . ?
C40 C36 N2 119.3(16) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C38 C34 C35 120.0 . . ?
C38 C34 H34 120.0 . . ?
C34 C38 H38 120.0 . . ?
C34 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C36 C40 H40 120.0 . . ?
C39 C40 C36 120.0 . . ?
C39 C40 H40 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O2 C21 C23 -178.7(9) . . . . ?
Ir1 O2 C21 C22 1(2) . . . . ?
Ir1 N1 C8 N2 175.4(11) . . . . ?
Ir1 N1 C8 C7 -2.3(19) . . . . ?
Ir1 N1 C20 C15 -174.7(12) . . . . ?
Ir1 N1 C20 C19 7(3) . . . . ?
Ir1 C1 C7 C6 175.0(15) . . . . ?
Ir1 C1 C7 C8 3(2) . . . . ?
Ir1 C1 C2 C3 -173.0(16) . . . . ?
Ir2 O6 C00X C006 1.5(17) . . . . ?
Ir2 O6 C00X C01P 179.8(7) . . . . ?
Ir2 N3 C01H C016 -5(2) . . . . ?
Ir2 N3 C01H C01G 174.5(10) . . . . ?
Ir2 N3 C01I C00Y 5.7(16) . . . . ?
Ir2 N3 C01I N4 -176.0(8) . . . . ?
O2 C21 C22 C21 -0.7(13) . . . 2_665 ?
O1 C4 C3 C2 -179.7(18) . . . . ?
C006 C00X C01P C01R 150.3(12) . . . . ?
C006 C00X C01P C01U -30.7(16) . . . . ?
N1 C8 C7 C1 0(2) . . . . ?
N1 C8 C7 C6 -172.5(17) . . . . ?
N1 C20 C15 N2 1.2(16) . . . . ?
N1 C20 C15 C16 -178.7(16) . . . . ?
N1 C20 C19 C18 177.2(16) . . . . ?
N2 C8 C7 C1 -177.3(18) . . . . ?
N2 C8 C7 C6 10(3) . . . . ?
N2 C9 C10 C11 -179.0(14) . . . . ?
N2 C9 C14 C13 178.9(15) . . . . ?
N2 C36 C35 C34 -176(2) . . . . ?
N2 C36 C40 C39 176(2) . . . . ?
C23 C28 C27 C29 179.5(18) . . . . ?
C23 C28 C27 C26 5(3) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C23 C21 C22 C21 179.2(13) . . . 2_665 ?
C6 C4 C3 C2 4(3) . . . . ?
O6 C00X C01P C01R -28.1(17) . . . . ?
O6 C00X C01P C01U 151.0(13) . . . . ?
C8 N1 C20 C15 -0.7(17) . . . . ?
C8 N1 C20 C19 -179.1(17) . . . . ?
C8 N2 C15 C20 -1.4(16) . . . . ?
C8 N2 C15 C16 178.6(18) . . . . ?
C8 N2 C9 C10 102.0(18) . . . . ?
C8 N2 C9 C14 -77(2) . . . . ?
C8 N2 C36 C35 73(3) . . . . ?
C8 N2 C36 C40 -103(2) . . . . ?
C20 N1 C8 N2 -0.2(18) . . . . ?
C20 N1 C8 C7 -177.9(15) . . . . ?
C4 C6 C7 C1 1(3) . . . . ?
C4 C6 C7 C8 172.6(17) . . . . ?
C4 C3 C2 C1 -4(3) . . . . ?
C28 C23 C24 C25 0(3) . . . . ?
C28 C23 C21 O2 30(2) . . . . ?
C28 C23 C21 C22 -150.0(15) . . . . ?
C28 C27 C29 O4 170.7(17) . . . . ?
C28 C27 C29 O3 -10(4) . . . . ?
C28 C27 C26 C25 -6(3) . . . . ?
C00M C01B C01L O5 178.5(16) . . . . ?
C00M C01B C01L C01T 2(3) . . . . ?
C15 N2 C8 N1 1.0(18) . . . . ?
C15 N2 C8 C7 178.3(17) . . . . ?
C15 N2 C9 C10 -72.8(16) . . . . ?
C15 N2 C9 C14 108.2(15) . . . . ?
C15 N2 C36 C35 -104.4(17) . . . . ?
C15 N2 C36 C40 79.5(18) . . . . ?
C15 C20 C19 C18 -1(2) . . . . ?
C15 C16 C17 C18 -3(3) . . . . ?
C24 C23 C28 C27 -2(3) . . . . ?
C24 C23 C21 O2 -153.7(16) . . . . ?
C24 C23 C21 C22 26.3(19) . . . . ?
C24 C25 C26 C27 4(3) . . . . ?
O7 C01A C01M C00W -174.8(19) . . . . ?
O7 C01A C01M C01R 11(3) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C17 C16 C15 N2 -177.9(16) . . . . ?
C17 C16 C15 C20 2(3) . . . . ?
C9 N2 C8 N1 -174.5(15) . . . . ?
C9 N2 C8 C7 3(3) . . . . ?
C9 N2 C15 C20 174.5(14) . . . . ?
C9 N2 C15 C16 -5(3) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C41 C31 C33 C43 0.0 . . . . ?
C41 N4 C01G C01H -175.3(15) . . . . ?
C41 N4 C01G C01Z 8(2) . . . . ?
C41 N4 C01I N3 175.5(15) . . . . ?
C41 N4 C01I C00Y -7(2) . . . . ?
C31 C41 C1A C32 0.0 . . . . ?
C31 C41 N4 C01G 75.3(19) . . . . ?
C31 C41 N4 C01I -99.3(16) . . . . ?
C31 C33 C43 C32 0.0 . . . . ?
C33 C43 C32 C1A 0.0 . . . . ?
C43 C32 C1A C41 0.0 . . . . ?
C1A C41 C31 C33 0.0 . . . . ?
C1A C41 N4 C01G -99.9(17) . . . . ?
C1A C41 N4 C01I 85.5(19) . . . . ?
C00W C01M C01R C01P 1(3) . . . . ?
C00W C01O C01U C01P -3(2) . . . . ?
C00X C006 C00X O6 -0.9(10) 2_565 . . . ?
C00X C006 C00X C01P -179.1(11) 2_565 . . . ?
C00X C01P C01R C01M -176.7(14) . . . . ?
C00X C01P C01U C01O 178.0(12) . . . . ?
N4 C41 C31 C33 -175(2) . . . . ?
N4 C41 C1A C32 175.4(19) . . . . ?
N4 C37 C1C C1E -173.7(19) . . . . ?
N4 C01G C01H N3 -0.2(13) . . . . ?
N4 C01G C01H C016 179.4(11) . . . . ?
N4 C01G C01Z C01C 179.2(14) . . . . ?
C29 C27 C26 C25 179.6(19) . . . . ?
C19 C18 C17 C16 2(3) . . . . ?
C19 C20 C15 N2 179.9(14) . . . . ?
C19 C20 C15 C16 0(2) . . . . ?
C7 C1 C2 C3 2(3) . . . . ?
C7 C6 C4 O1 -179.3(17) . . . . ?
C7 C6 C4 C3 -3(3) . . . . ?
O8 C01A C01M C00W 4(2) . . . . ?
O8 C01A C01M C01R -170.2(16) . . . . ?
C21 C23 C28 C27 174.7(16) . . . . ?
C21 C23 C24 C25 -176.7(15) . . . . ?
O5 C01L C01T C00Y 179.8(14) . . . . ?
C26 C27 C29 O4 -15(3) . . . . ?
C26 C27 C29 O3 164(3) . . . . ?
C42 C37 C1C C1E 0.0 . . . . ?
C37 N4 C01G C01H -177.4(14) . . . . ?
C37 N4 C01G C01Z 5(2) . . . . ?
C37 N4 C01I N3 177.4(16) . . . . ?
C37 N4 C01I C00Y -5(3) . . . . ?
C37 C42 C1D C1B 0.0 . . . . ?
C37 C1C C1E C1B 0.0 . . . . ?
C1C C1E C1B C1D 0.0 . . . . ?
C1E C1B C1D C42 0.0 . . . . ?
C1D C42 C37 N4 173(2) . . . . ?
C1D C42 C37 C1C 0.0 . . . . ?
C01A C01M C01R C01P 174.8(15) . . . . ?
C01B C00M C01S Ir2 174.3(12) . . . . ?
C01B C00M C01S C00Y 0(2) . . . . ?
C01B C01L C01T C00Y -4(2) . . . . ?
C5 O1 C4 C6 150(2) . . . . ?
C5 O1 C4 C3 -26(3) . . . . ?
C01G N4 C37 C42 -86(2) . . . . ?
C01G N4 C37 C1C 87.3(15) . . . . ?
C01G N4 C01I N3 0.1(14) . . . . ?
C01G N4 C01I C00Y 178.1(13) . . . . ?
C01H N3 C01I C00Y -178.5(12) . . . . ?
C01H N3 C01I N4 -0.2(14) . . . . ?
C01H C016 C01X C01C -4(2) . . . . ?
C01H C01G C01Z C01C 2(2) . . . . ?
C01I N3 C01H C016 -179.3(13) . . . . ?
C01I N3 C01H C01G 0.3(14) . . . . ?
C01I C00Y C01S Ir2 0.6(16) . . . . ?
C01I C00Y C01S C00M 175.9(14) . . . . ?
C01I C00Y C01T C01L -173.2(15) . . . . ?
C01I N4 C37 C42 97(2) . . . . ?
C01I N4 C37 C1C -89.6(17) . . . . ?
C01I N4 C01G C01H 0.1(13) . . . . ?
C01I N4 C01G C01Z -177.1(14) . . . . ?
C30 O4 C29 C27 -175.8(16) . . . . ?
C30 O4 C29 O3 5(3) . . . . ?
C01M C00W C01O C01U 8(2) . . . . ?
C01O C00W C01M C01A 179.2(15) . . . . ?
C01O C00W C01M C01R -7(3) . . . . ?
C01R C01P C01U C01O -3.0(19) . . . . ?
C01S C00M C01B C01L 0(3) . . . . ?
C01S C00Y C01I N3 -4.2(18) . . . . ?
C01S C00Y C01I N4 178.0(14) . . . . ?
C01S C00Y C01T C01L 3(2) . . . . ?
C01T C00Y C01I N3 172.5(14) . . . . ?
C01T C00Y C01I N4 -5(3) . . . . ?
C01T C00Y C01S Ir2 -176.3(11) . . . . ?
C01T C00Y C01S C00M -1(2) . . . . ?
C01U C01P C01R C01M 4(2) . . . . ?
C01X C016 C01H N3 -176.8(13) . . . . ?
C01X C016 C01H C01G 3.7(18) . . . . ?
C01X C01C C01Z C01G -2(2) . . . . ?
C2 C1 C7 C6 0(3) . . . . ?
C2 C1 C7 C8 -172.7(16) . . . . ?
C01Z C01C C01X C016 3(2) . . . . ?
C01Z C01G C01H N3 177.3(13) . . . . ?
C01Z C01G C01H C016 -3.1(18) . . . . ?
C021 O5 C01L C01B 23(2) . . . . ?
C021 O5 C01L C01T -160.6(15) . . . . ?
C024 O8 C01A O7 -3(3) . . . . ?
C024 O8 C01A C01M 178.4(15) . . . . ?
C36 N2 C8 N1 -176.2(19) . . . . ?
C36 N2 C8 C7 1(3) . . . . ?
C36 N2 C15 C20 176.5(15) . . . . ?
C36 N2 C15 C16 -3(3) . . . . ?
C36 C35 C34 C38 0.0 . . . . ?
C35 C36 C40 C39 0.0 . . . . ?
C35 C34 C38 C39 0.0 . . . . ?
C34 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C36 0.0 . . . . ?
C40 C36 C35 C34 0.0 . . . . ?

_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 0.252 -0.001 0.003 167.2 61.5 '2.5 C2H5OH'
2 0.252 0.501 0.503 167.2 61.5 '2.5 C2H5OH'
3 0.748 0.001 0.003 167.2 61.4 '2.5 C2H5OH'
4 0.748 0.499 0.503 167.2 61.4 '2.5 C2H5OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60(3)
2 0.40(3)

####################################################################### 
# 
# 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_me5
_database_code_depnum_ccdc_archive 'CCDC 2291031'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H48 Cl6 Ir2 N8, 4(C H2 Cl2)'
_chemical_formula_sum            'C80 H56 Cl14 Ir2 N8'
_chemical_formula_weight         2010.02
_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      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                   21.0487(9)
_cell_length_b                   15.2627(6)
_cell_length_c                   23.7169(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.824(2)
_cell_angle_gamma                90
_cell_volume                     7529.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.640
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  0.2986
_exptl_absorpt_correction_T_min  0.1832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1027 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.6135.
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    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            70680
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.552
_diffrn_reflns_theta_min         2.289
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                9579
_reflns_number_total             11449
_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 V8.40A (Bruker, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         11449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+40.0408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01F(H01C,H01D), C01G(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C17(H17), C18(H18), C24(H24), C5(H5), C34(H34), C13(H13),
 C11(H11), C9(H9), C37(H37), C32(H32), C35(H35), C2(H2), C16(H16), C31(H31),
 C30(H30), C36(H36), C15(H15), C12(H12), C10(H10), C29(H29), C28(H28), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.46867(2) 0.73228(2) 0.31939(2) 0.01396(3) Uani 1 1 d . . . . .
Cl3 Cl 0.42439(3) 0.72580(4) 0.21526(3) 0.01624(13) Uani 1 1 d . . . . .
Cl2 Cl 0.16732(3) 0.72120(5) 0.35413(4) 0.02426(16) Uani 1 1 d . . . . .
Cl1 Cl 0.63156(4) 0.78989(6) 0.57434(4) 0.02950(18) Uani 1 1 d . . . . .
Cl05 Cl 0.56430(5) 0.45217(7) 0.47478(5) 0.0427(2) Uani 1 1 d . . . . .
Cl06 Cl 0.67336(6) 0.33906(7) 0.50977(6) 0.0652(4) Uani 1 1 d . . . . .
Cl07 Cl 0.21361(8) 0.02685(10) 0.42507(6) 0.0706(4) Uani 1 1 d . . . . .
Cl08 Cl 0.23179(11) 0.06653(13) 0.31088(7) 0.0963(6) Uani 1 1 d . . . . .
N1 N 0.44996(12) 0.60078(16) 0.32390(11) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.48113(11) 0.86439(16) 0.32633(11) 0.0165(5) Uani 1 1 d . . . . .
C20 C 0.37995(14) 0.7360(2) 0.33907(12) 0.0162(5) Uani 1 1 d . . . . .
N4 N 0.52108(12) 0.97983(16) 0.37702(11) 0.0174(5) Uani 1 1 d . . . . .
C21 C 0.34391(15) 0.8108(2) 0.34837(13) 0.0188(6) Uani 1 1 d . . . . .
H21 H 0.364451 0.866439 0.351153 0.023 Uiso 1 1 calc R U . . .
N2 N 0.38234(12) 0.49281(16) 0.33700(12) 0.0185(5) Uani 1 1 d . . . . .
C1 C 0.51558(14) 0.74068(19) 0.39859(13) 0.0169(5) Uani 1 1 d . . . . .
C26 C 0.39025(14) 0.58170(19) 0.33244(13) 0.0167(6) Uani 1 1 d . . . . .
C22 C 0.27970(14) 0.8058(2) 0.35355(13) 0.0183(6) Uani 1 1 d . . . . .
H22 H 0.256513 0.857486 0.359701 0.022 Uiso 1 1 calc R U . . .
C33 C 0.44126(14) 0.4540(2) 0.33173(14) 0.0186(6) Uani 1 1 d . . . . .
C17 C 0.38611(16) 1.0348(2) 0.23812(15) 0.0241(7) Uani 1 1 d . . . . .
H17 H 0.353832 1.043990 0.206020 0.029 Uiso 1 1 calc R U . . .
C18 C 0.40633(14) 0.9501(2) 0.25190(13) 0.0194(6) Uani 1 1 d . . . . .
H18 H 0.388945 0.901381 0.229859 0.023 Uiso 1 1 calc R U . . .
C23 C 0.24911(14) 0.7254(2) 0.34976(13) 0.0174(6) Uani 1 1 d . . . . .
C6 C 0.54238(14) 0.82402(19) 0.41484(13) 0.0173(6) Uani 1 1 d . . . . .
C7 C 0.51996(14) 0.89083(19) 0.37281(13) 0.0169(6) Uani 1 1 d . . . . .
C24 C 0.28218(14) 0.6483(2) 0.34269(13) 0.0193(6) Uani 1 1 d . . . . .
H24 H 0.261059 0.593119 0.340867 0.023 Uiso 1 1 calc R U . . .
C38 C 0.48312(14) 0.52253(19) 0.32326(13) 0.0177(6) Uani 1 1 d . . . . .
C5 C 0.58014(15) 0.8383(2) 0.46827(13) 0.0201(6) Uani 1 1 d . . . . .
H5 H 0.598939 0.893942 0.477807 0.024 Uiso 1 1 calc R U . . .
C25 C 0.34750(14) 0.65455(19) 0.33836(13) 0.0170(6) Uani 1 1 d . . . . .
C19 C 0.45331(14) 0.93972(19) 0.29953(13) 0.0170(6) Uani 1 1 d . . . . .
C34 C 0.45922(15) 0.3666(2) 0.33305(15) 0.0227(6) Uani 1 1 d . . . . .
H34 H 0.430256 0.321037 0.339019 0.027 Uiso 1 1 calc R U . . .
C13 C 0.53662(16) 1.0815(2) 0.45731(15) 0.0254(7) Uani 1 1 d . . . . .
H13 H 0.491363 1.086991 0.455224 0.031 Uiso 1 1 calc R U . . .
C11 C 0.64383(18) 1.1167(2) 0.50188(16) 0.0298(8) Uani 1 1 d . . . . .
H11 H 0.671994 1.145631 0.531189 0.036 Uiso 1 1 calc R U . . .
C9 C 0.62796(15) 1.0238(2) 0.41938(14) 0.0219(6) Uani 1 1 d . . . . .
H9 H 0.644732 0.990527 0.391193 0.026 Uiso 1 1 calc R U . . .
C14 C 0.47826(14) 1.0127(2) 0.33159(14) 0.0193(6) Uani 1 1 d . . . . .
C37 C 0.54624(15) 0.5046(2) 0.31613(14) 0.0216(6) Uani 1 1 d . . . . .
H37 H 0.575470 0.550297 0.310954 0.026 Uiso 1 1 calc R U . . .
C8 C 0.56246(15) 1.0303(2) 0.41853(13) 0.0194(6) Uani 1 1 d . . . . .
C32 C 0.29370(16) 0.3952(2) 0.30251(15) 0.0240(7) Uani 1 1 d . . . . .
H32 H 0.306369 0.396220 0.265750 0.029 Uiso 1 1 calc R U . . .
C35 C 0.52193(16) 0.3496(2) 0.32516(16) 0.0267(7) Uani 1 1 d . . . . .
H35 H 0.536378 0.290631 0.325340 0.032 Uiso 1 1 calc R U . . .
C2 C 0.52733(16) 0.6737(2) 0.43940(14) 0.0241(7) Uani 1 1 d . . . . .
H2 H 0.510226 0.617014 0.430206 0.029 Uiso 1 1 calc R U . . .
C16 C 0.41180(17) 1.1077(2) 0.27011(15) 0.0264(7) Uani 1 1 d . . . . .
H16 H 0.396381 1.164643 0.259270 0.032 Uiso 1 1 calc R U . . .
C31 C 0.24151(16) 0.3449(2) 0.31276(16) 0.0278(7) Uani 1 1 d . . . . .
H31 H 0.218373 0.311101 0.282765 0.033 Uiso 1 1 calc R U . . .
C30 C 0.22317(16) 0.3436(2) 0.36607(17) 0.0281(7) Uani 1 1 d . . . . .
H30 H 0.186994 0.309967 0.372484 0.034 Uiso 1 1 calc R U . . .
C36 C 0.56465(16) 0.4175(2) 0.31689(15) 0.0250(7) Uani 1 1 d . . . . .
H36 H 0.607295 0.403187 0.311677 0.030 Uiso 1 1 calc R U . . .
C27 C 0.32689(14) 0.44388(19) 0.34698(14) 0.0185(6) Uani 1 1 d . . . . .
C15 C 0.45913(16) 1.0978(2) 0.31709(14) 0.0225(6) Uani 1 1 d . . . . .
H15 H 0.477567 1.146817 0.338296 0.027 Uiso 1 1 calc R U . . .
C12 C 0.57804(18) 1.1250(2) 0.49942(16) 0.0313(8) Uani 1 1 d . . . . .
H12 H 0.561150 1.160416 0.526536 0.038 Uiso 1 1 calc R U . . .
C4 C 0.58931(15) 0.7699(2) 0.50643(14) 0.0228(6) Uani 1 1 d . . . . .
C10 C 0.66895(17) 1.0665(2) 0.46182(15) 0.0268(7) Uani 1 1 d . . . . .
H10 H 0.714182 1.061421 0.463516 0.032 Uiso 1 1 calc R U . . .
C29 C 0.25738(17) 0.3914(2) 0.41041(16) 0.0283(7) Uani 1 1 d . . . . .
H29 H 0.244949 0.389832 0.447242 0.034 Uiso 1 1 calc R U . . .
C28 C 0.30997(15) 0.4418(2) 0.40098(15) 0.0226(6) Uani 1 1 d . . . . .
H28 H 0.333840 0.474240 0.431257 0.027 Uiso 1 1 calc R U . . .
C3 C 0.56322(17) 0.6879(2) 0.49283(15) 0.0264(7) Uani 1 1 d . . . . .
H3 H 0.569833 0.641586 0.519876 0.032 Uiso 1 1 calc R U . . .
C01F C 0.2106(2) 0.1073(3) 0.3728(2) 0.0536(13) Uani 1 1 d . . . . .
H01C H 0.166447 0.131431 0.364807 0.064 Uiso 1 1 calc R U . . .
H01D H 0.240050 0.155647 0.387062 0.064 Uiso 1 1 calc R U . . .
C01G C 0.6036(2) 0.3540(3) 0.4635(2) 0.0575(14) Uani 1 1 d . . . . .
H01A H 0.574247 0.304391 0.467531 0.069 Uiso 1 1 calc R U . . .
H01B H 0.613277 0.353283 0.424009 0.069 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 Cl3 2.5138(7) 2_655 ?
Ir1 Cl3 2.5041(7) . ?
Ir1 N1 2.051(2) . ?
Ir1 N3 2.037(3) . ?
Ir1 C20 1.994(3) . ?
Ir1 C1 1.988(3) . ?
Cl2 C23 1.742(3) . ?
Cl1 C4 1.743(3) . ?
Cl05 C01G 1.752(4) . ?
Cl06 C01G 1.708(5) . ?
Cl07 C01F 1.739(5) . ?
Cl08 C01F 1.716(6) . ?
N1 C26 1.336(4) . ?
N1 C38 1.384(4) . ?
N3 C7 1.330(4) . ?
N3 C19 1.398(4) . ?
C20 C21 1.407(4) . ?
C20 C25 1.417(4) . ?
N4 C7 1.362(4) . ?
N4 C14 1.388(4) . ?
N4 C8 1.434(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
N2 C26 1.373(4) . ?
N2 C33 1.397(4) . ?
N2 C27 1.436(4) . ?
C1 C6 1.420(4) . ?
C1 C2 1.403(4) . ?
C26 C25 1.451(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C33 C38 1.402(4) . ?
C33 C34 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C17 C16 1.407(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C23 C24 1.390(4) . ?
C6 C7 1.453(4) . ?
C6 C5 1.406(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(4) . ?
C38 C37 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(4) . ?
C19 C14 1.404(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C13 H13 0.9500 . ?
C13 C8 1.381(4) . ?
C13 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C11 C10 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(4) . ?
C9 C10 1.384(4) . ?
C14 C15 1.389(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.392(5) . ?
C32 C27 1.388(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.405(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.378(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(5) . ?
C36 H36 0.9500 . ?
C27 C28 1.381(5) . ?
C15 H15 0.9500 . ?
C12 H12 0.9500 . ?
C4 C3 1.386(5) . ?
C10 H10 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.394(5) . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C01F H01C 0.9900 . ?
C01F H01D 0.9900 . ?
C01G H01A 0.9900 . ?
C01G H01B 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
Cl3 Ir1 Cl3 83.83(2) . 2_655 ?
N1 Ir1 Cl3 88.13(7) . . ?
N1 Ir1 Cl3 99.63(7) . 2_655 ?
N3 Ir1 Cl3 98.20(7) . . ?
N3 Ir1 Cl3 87.40(7) . 2_655 ?
N3 Ir1 N1 171.04(10) . . ?
C20 Ir1 Cl3 174.49(8) . 2_655 ?
C20 Ir1 Cl3 90.67(8) . . ?
C20 Ir1 N1 79.71(11) . . ?
C20 Ir1 N3 93.82(11) . . ?
C1 Ir1 Cl3 172.01(9) . . ?
C1 Ir1 Cl3 88.37(9) . 2_655 ?
C1 Ir1 N1 94.90(11) . . ?
C1 Ir1 N3 79.66(11) . . ?
C1 Ir1 C20 97.14(12) . . ?
Ir1 Cl3 Ir1 95.99(2) . 2_655 ?
C26 N1 Ir1 114.45(19) . . ?
C26 N1 C38 107.5(2) . . ?
C38 N1 Ir1 137.9(2) . . ?
C7 N3 Ir1 115.0(2) . . ?
C7 N3 C19 106.8(2) . . ?
C19 N3 Ir1 137.5(2) . . ?
C21 C20 Ir1 127.3(2) . . ?
C21 C20 C25 116.3(3) . . ?
C25 C20 Ir1 116.1(2) . . ?
C7 N4 C14 107.5(2) . . ?
C7 N4 C8 126.0(3) . . ?
C14 N4 C8 126.4(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.0 . . ?
C26 N2 C33 107.0(2) . . ?
C26 N2 C27 129.7(2) . . ?
C33 N2 C27 123.3(2) . . ?
C6 C1 Ir1 115.7(2) . . ?
C2 C1 Ir1 127.9(2) . . ?
C2 C1 C6 116.4(3) . . ?
N1 C26 N2 110.8(3) . . ?
N1 C26 C25 117.4(3) . . ?
N2 C26 C25 131.7(3) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
N2 C33 C38 106.4(3) . . ?
C34 C33 N2 130.5(3) . . ?
C34 C33 C38 123.1(3) . . ?
C18 C17 H17 118.9 . . ?
C18 C17 C16 122.1(3) . . ?
C16 C17 H17 118.9 . . ?
C17 C18 H18 121.5 . . ?
C17 C18 C19 116.9(3) . . ?
C19 C18 H18 121.5 . . ?
C22 C23 Cl2 118.9(2) . . ?
C22 C23 C24 121.5(3) . . ?
C24 C23 Cl2 119.6(2) . . ?
C1 C6 C7 111.6(3) . . ?
C5 C6 C1 122.0(3) . . ?
C5 C6 C7 126.1(3) . . ?
N3 C7 N4 111.4(3) . . ?
N3 C7 C6 116.7(3) . . ?
N4 C7 C6 130.5(3) . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.9(3) . . ?
C25 C24 H24 121.1 . . ?
N1 C38 C33 108.3(3) . . ?
N1 C38 C37 131.5(3) . . ?
C37 C38 C33 120.2(3) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 H5 120.7 . . ?
C20 C25 C26 111.6(3) . . ?
C24 C25 C20 122.5(3) . . ?
C24 C25 C26 125.9(3) . . ?
N3 C19 C14 108.1(3) . . ?
C18 C19 N3 131.2(3) . . ?
C18 C19 C14 120.6(3) . . ?
C33 C34 H34 122.0 . . ?
C33 C34 C35 116.1(3) . . ?
C35 C34 H34 122.0 . . ?
C8 C13 H13 120.6 . . ?
C8 C13 C12 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
N4 C14 C19 106.2(3) . . ?
N4 C14 C15 131.2(3) . . ?
C15 C14 C19 122.6(3) . . ?
C38 C37 H37 121.4 . . ?
C36 C37 C38 117.2(3) . . ?
C36 C37 H37 121.4 . . ?
C13 C8 N4 120.1(3) . . ?
C9 C8 N4 118.2(3) . . ?
C9 C8 C13 121.7(3) . . ?
C31 C32 H32 120.6 . . ?
C27 C32 H32 120.6 . . ?
C27 C32 C31 118.8(3) . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.7 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C37 C36 C35 121.7(3) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C32 C27 N2 118.7(3) . . ?
C28 C27 N2 119.8(3) . . ?
C28 C27 C32 121.4(3) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 C14 116.5(3) . . ?
C16 C15 H15 121.8 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C5 C4 Cl1 118.4(3) . . ?
C5 C4 C3 121.4(3) . . ?
C3 C4 Cl1 120.1(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
Cl07 C01F H01C 109.3 . . ?
Cl07 C01F H01D 109.3 . . ?
Cl08 C01F Cl07 111.6(3) . . ?
Cl08 C01F H01C 109.3 . . ?
Cl08 C01F H01D 109.3 . . ?
H01C C01F H01D 108.0 . . ?
Cl05 C01G H01A 108.9 . . ?
Cl05 C01G H01B 108.9 . . ?
Cl06 C01G Cl05 113.3(3) . . ?
Cl06 C01G H01A 108.9 . . ?
Cl06 C01G H01B 108.9 . . ?
H01A C01G H01B 107.7 . . ?

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 C26 N2 -177.81(19) . . . . ?
Ir1 N1 C26 C25 -1.1(3) . . . . ?
Ir1 N1 C38 C33 176.3(2) . . . . ?
Ir1 N1 C38 C37 -3.6(6) . . . . ?
Ir1 N3 C7 N4 -174.30(19) . . . . ?
Ir1 N3 C7 C6 -6.5(3) . . . . ?
Ir1 N3 C19 C18 -5.9(5) . . . . ?
Ir1 N3 C19 C14 170.4(2) . . . . ?
Ir1 C20 C21 C22 170.3(2) . . . . ?
Ir1 C20 C25 C26 9.6(3) . . . . ?
Ir1 C20 C25 C24 -170.1(2) . . . . ?
Ir1 C1 C6 C7 10.2(3) . . . . ?
Ir1 C1 C6 C5 -176.0(2) . . . . ?
Ir1 C1 C2 C3 177.4(3) . . . . ?
Cl2 C23 C24 C25 178.9(2) . . . . ?
Cl1 C4 C3 C2 177.3(3) . . . . ?
N1 C26 C25 C20 -5.5(4) . . . . ?
N1 C26 C25 C24 174.3(3) . . . . ?
N1 C38 C37 C36 -179.1(3) . . . . ?
N3 C19 C14 N4 0.4(3) . . . . ?
N3 C19 C14 C15 -178.4(3) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
N4 C14 C15 C16 -176.1(3) . . . . ?
C21 C20 C25 C26 -176.0(3) . . . . ?
C21 C20 C25 C24 4.2(4) . . . . ?
C21 C22 C23 Cl2 -177.9(2) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
N2 C26 C25 C20 170.5(3) . . . . ?
N2 C26 C25 C24 -9.8(5) . . . . ?
N2 C33 C38 N1 0.4(3) . . . . ?
N2 C33 C38 C37 -179.7(3) . . . . ?
N2 C33 C34 C35 178.6(3) . . . . ?
N2 C27 C28 C29 -177.7(3) . . . . ?
C1 C6 C7 N3 -2.3(4) . . . . ?
C1 C6 C7 N4 162.8(3) . . . . ?
C1 C6 C5 C4 -2.3(5) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C26 N1 C38 C33 0.1(3) . . . . ?
C26 N1 C38 C37 -179.8(3) . . . . ?
C26 N2 C33 C38 -0.8(3) . . . . ?
C26 N2 C33 C34 -179.8(3) . . . . ?
C26 N2 C27 C32 108.6(4) . . . . ?
C26 N2 C27 C28 -75.3(4) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C33 N2 C26 N1 0.8(3) . . . . ?
C33 N2 C26 C25 -175.3(3) . . . . ?
C33 N2 C27 C32 -73.4(4) . . . . ?
C33 N2 C27 C28 102.7(4) . . . . ?
C33 C38 C37 C36 1.0(5) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C17 C18 C19 N3 176.0(3) . . . . ?
C17 C18 C19 C14 0.1(5) . . . . ?
C17 C16 C15 C14 -1.7(5) . . . . ?
C18 C17 C16 C15 0.3(6) . . . . ?
C18 C19 C14 N4 177.1(3) . . . . ?
C18 C19 C14 C15 -1.7(5) . . . . ?
C23 C24 C25 C20 -2.1(5) . . . . ?
C23 C24 C25 C26 178.2(3) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
C6 C5 C4 Cl1 -175.7(2) . . . . ?
C6 C5 C4 C3 1.2(5) . . . . ?
C7 N3 C19 C18 -175.2(3) . . . . ?
C7 N3 C19 C14 1.1(3) . . . . ?
C7 N4 C14 C19 -1.7(3) . . . . ?
C7 N4 C14 C15 177.0(3) . . . . ?
C7 N4 C8 C13 -116.8(4) . . . . ?
C7 N4 C8 C9 61.4(4) . . . . ?
C7 C6 C5 C4 170.5(3) . . . . ?
C38 N1 C26 N2 -0.6(3) . . . . ?
C38 N1 C26 C25 176.2(3) . . . . ?
C38 C33 C34 C35 -0.3(5) . . . . ?
C38 C37 C36 C35 -0.7(5) . . . . ?
C5 C6 C7 N3 -175.7(3) . . . . ?
C5 C6 C7 N4 -10.7(5) . . . . ?
C5 C4 C3 C2 0.5(5) . . . . ?
C25 C20 C21 C22 -3.2(4) . . . . ?
C19 N3 C7 N4 -2.2(3) . . . . ?
C19 N3 C7 C6 165.6(3) . . . . ?
C19 C14 C15 C16 2.4(5) . . . . ?
C34 C33 C38 N1 179.6(3) . . . . ?
C34 C33 C38 C37 -0.5(5) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C14 N4 C7 N3 2.5(3) . . . . ?
C14 N4 C7 C6 -163.2(3) . . . . ?
C14 N4 C8 C13 68.1(4) . . . . ?
C14 N4 C8 C9 -113.7(4) . . . . ?
C8 N4 C7 N3 -173.4(3) . . . . ?
C8 N4 C7 C6 20.9(5) . . . . ?
C8 N4 C14 C19 174.2(3) . . . . ?
C8 N4 C14 C15 -7.1(6) . . . . ?
C8 C13 C12 C11 0.2(6) . . . . ?
C8 C9 C10 C11 -1.6(5) . . . . ?
C32 C31 C30 C29 -1.2(5) . . . . ?
C32 C27 C28 C29 -1.7(5) . . . . ?
C2 C1 C6 C7 -172.0(3) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C31 C32 C27 N2 177.4(3) . . . . ?
C31 C32 C27 C28 1.3(5) . . . . ?
C31 C30 C29 C28 0.8(5) . . . . ?
C30 C29 C28 C27 0.6(5) . . . . ?
C27 N2 C26 N1 179.1(3) . . . . ?
C27 N2 C26 C25 2.9(6) . . . . ?
C27 N2 C33 C38 -179.1(3) . . . . ?
C27 N2 C33 C34 1.9(5) . . . . ?
C27 C32 C31 C30 0.1(5) . . . . ?
C12 C13 C8 N4 175.7(3) . . . . ?
C12 C13 C8 C9 -2.4(5) . . . . ?
C12 C11 C10 C9 -0.5(6) . . . . ?
C10 C11 C12 C13 1.2(6) . . . . ?
C10 C9 C8 N4 -175.0(3) . . . . ?
C10 C9 C8 C13 3.1(5) . . . . ?

_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_me8
_database_code_depnum_ccdc_archive 'CCDC 2291032'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H46 Cl2 Ir N5 O4'
_chemical_formula_sum            'C60 H46 Cl2 Ir N5 O4'
_chemical_formula_weight         1164.12
_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      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                   12.8762(11)
_cell_length_b                   12.9389(11)
_cell_length_c                   15.9754(15)
_cell_angle_alpha                80.087(3)
_cell_angle_beta                 89.178(3)
_cell_angle_gamma                69.118(3)
_cell_volume                     2446.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9360
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8603.
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    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39476
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_min         1.928
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                8412
_reflns_number_total             9973
_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 V8.40A (Bruker, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9973
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.051
_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)+(0.0352P)²+3.3642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0883
_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
 N4-C27 \\sim N4-C0
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C61) = Uanis(C64) = Uanis(C63) = Uanis(C65) = Uanis(C62) = Uanis(C0) =
Uanis(C32) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C31)
4. Others
 Fixed Sof: C61(0.5) H61(0.5) C64(0.5) H64(0.5) C63(0.5) H63(0.5) C65(0.5)
 H65(0.5) C62(0.5) H62(0.5) C0(0.5) C32(0.5) H32(0.5) C27(0.5) C28(0.5)
 H28(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C60(H60A,H60B), C58(H58A,H58B), C56(H56A,H56B), C59(H59A,H59B)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C22(H22), C21(H21), C5(H5), C36(H36), C16(H16), C17(H17), C2(H2),
 C3(H3), C24(H24), C48(H48), C45(H45), C18(H18), C43(H43), C42(H42), C9(H9),
 C44(H44), C13(H13), C37(H37), C51(H51), C52(H52), C54(H54), C10(H10), C34(H34),
  C12(H12), C35(H35), C61(H61), C64(H64), C63(H63), C65(H65), C62(H62),
 C11(H11), C55(H55), C32(H32), C28(H28), C29(H29), C30(H30), C31(H31)
5.c Fitted hexagon refined as free rotating group:
 C61(C64,C63,C65,C62,C0), C32(C27,C28,C29,C30,C31)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.69090(2) 0.59288(2) 0.24295(2) 0.02187(6) Uani 1 1 d . . . . .
Cl02 Cl 0.63476(11) 1.05116(10) -0.03101(8) 0.0346(3) Uani 1 1 d . . . . .
Cl03 Cl 1.22713(10) 0.37807(12) 0.19393(9) 0.0404(3) Uani 1 1 d . . . . .
O4 O 0.5150(3) 0.6537(3) 0.2460(2) 0.0258(7) Uani 1 1 d . . . . .
O3 O 0.6972(3) 0.4589(3) 0.3438(2) 0.0266(7) Uani 1 1 d . . . . .
N1 N 0.7044(3) 0.4833(3) 0.1621(2) 0.0233(8) Uani 1 1 d . . . . .
N3 N 0.6891(3) 0.7065(3) 0.3167(2) 0.0253(9) Uani 1 1 d . . . . .
N2 N 0.8106(3) 0.3536(3) 0.0911(2) 0.0229(8) Uani 1 1 d . . . . .
N4 N 0.6747(3) 0.8782(3) 0.3315(3) 0.0314(10) Uani 1 1 d D . . . .
O1 O -0.0353(3) 0.7794(4) 0.3729(3) 0.0578(12) Uani 1 1 d . . . . .
C20 C 0.6792(4) 0.7252(4) 0.1536(3) 0.0240(10) Uani 1 1 d . . . . .
O2 O 0.1021(3) 0.6421(4) 0.4532(2) 0.0479(10) Uani 1 1 d . . . . .
C14 C 0.7020(4) 0.3583(4) 0.0797(3) 0.0237(10) Uani 1 1 d . . . . .
C1 C 0.8560(4) 0.5323(4) 0.2347(3) 0.0265(11) Uani 1 1 d . . . . .
C7 C 0.8082(4) 0.4296(4) 0.1416(3) 0.0226(10) Uani 1 1 d . . . . .
C26 C 0.6750(4) 0.8090(4) 0.2749(3) 0.0268(11) Uani 1 1 d . . . . .
C15 C 0.6595(4) 0.2961(4) 0.0385(3) 0.0275(11) Uani 1 1 d . . . . .
H15 H 0.705900 0.239718 0.009491 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6488(4) 0.9271(4) 0.0413(3) 0.0276(11) Uani 1 1 d . . . . .
C8 C 0.9019(4) 0.2913(4) 0.0457(3) 0.0254(10) Uani 1 1 d . . . . .
C22 C 0.6633(4) 0.8306(4) 0.0086(3) 0.0263(10) Uani 1 1 d . . . . .
H22 H 0.663370 0.832251 -0.051103 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6662(4) 0.8264(4) 0.1827(3) 0.0264(11) Uani 1 1 d . . . . .
C33 C 0.6925(4) 0.8137(4) 0.4127(3) 0.0324(12) Uani 1 1 d . . . . .
C21 C 0.6777(4) 0.7310(4) 0.0654(3) 0.0236(10) Uani 1 1 d . . . . .
H21 H 0.686931 0.664815 0.043337 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8969(4) 0.4535(4) 0.1793(3) 0.0247(10) Uani 1 1 d . . . . .
C19 C 0.6357(4) 0.4403(4) 0.1244(3) 0.0232(10) Uani 1 1 d . . . . .
C5 C 1.0109(4) 0.4051(4) 0.1661(3) 0.0290(11) Uani 1 1 d . . . . .
H5 H 1.036793 0.353650 0.127982 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7285(4) 0.6480(5) 0.5529(3) 0.0370(13) Uani 1 1 d . . . . .
H36 H 0.741280 0.591712 0.602378 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5463(4) 0.3193(4) 0.0413(3) 0.0307(11) Uani 1 1 d . . . . .
H16 H 0.513833 0.278019 0.013593 0.037 Uiso 1 1 calc R U . . .
C46 C 0.3351(4) 0.6611(4) 0.2757(3) 0.0249(10) Uani 1 1 d . . . . .
N5 N 0.7268(4) 0.0416(4) 0.6301(3) 0.0455(12) Uani 1 1 d . . . . .
C17 C 0.4781(4) 0.4032(4) 0.0844(3) 0.0279(11) Uani 1 1 d . . . . .
H17 H 0.400494 0.417493 0.084957 0.034 Uiso 1 1 calc R U . . .
C2 C 0.9360(4) 0.5581(4) 0.2770(3) 0.0300(11) Uani 1 1 d . . . . .
H2 H 0.912189 0.610047 0.314951 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7010(4) 0.7061(4) 0.4030(3) 0.0280(11) Uani 1 1 d . . . . .
C3 C 1.0478(4) 0.5104(4) 0.2650(3) 0.0331(12) Uani 1 1 d . . . . .
H3 H 1.099890 0.529722 0.294437 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0844(4) 0.4348(4) 0.2104(3) 0.0301(11) Uani 1 1 d . . . . .
C47 C 0.4589(4) 0.6042(4) 0.2927(3) 0.0251(10) Uani 1 1 d . . . . .
C24 C 0.6492(4) 0.9279(4) 0.1266(3) 0.0284(11) Uani 1 1 d . . . . .
H24 H 0.638264 0.995315 0.147436 0.034 Uiso 1 1 calc R U . . .
C48 C 0.5009(4) 0.5055(4) 0.3517(3) 0.0255(10) Uani 1 1 d . . . . .
H48 H 0.447087 0.478949 0.379429 0.031 Uiso 1 1 calc R U . . .
C45 C 0.2592(4) 0.6582(4) 0.3373(3) 0.0283(11) Uani 1 1 d . . . . .
H45 H 0.284330 0.617114 0.393061 0.034 Uiso 1 1 calc R U . . .
C41 C 0.1454(4) 0.7158(4) 0.3177(3) 0.0303(11) Uani 1 1 d . . . . .
C18 C 0.5213(4) 0.4648(4) 0.1258(3) 0.0257(10) Uani 1 1 d . . . . .
H18 H 0.474810 0.521856 0.154236 0.031 Uiso 1 1 calc R U . . .
C43 C 0.1833(4) 0.7767(4) 0.1747(3) 0.0354(12) Uani 1 1 d . . . . .
H43 H 0.157678 0.815487 0.118490 0.042 Uiso 1 1 calc R U . . .
C42 C 0.1082(4) 0.7742(4) 0.2363(3) 0.0326(12) Uani 1 1 d . . . . .
H42 H 0.030800 0.812612 0.223051 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9406(4) 0.3492(5) -0.0201(3) 0.0368(13) Uani 1 1 d . . . . .
H9 H 0.907454 0.428776 -0.034279 0.044 Uiso 1 1 calc R U . . .
C50 C 0.6406(4) 0.3373(4) 0.4411(3) 0.0279(11) Uani 1 1 d . . . . .
C44 C 0.2957(4) 0.7228(4) 0.1944(3) 0.0304(11) Uani 1 1 d . . . . .
H44 H 0.347265 0.727745 0.152155 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9465(4) 0.1755(4) 0.0663(3) 0.0348(12) Uani 1 1 d . . . . .
H13 H 0.919181 0.135807 0.111448 0.042 Uiso 1 1 calc R U . . .
C37 C 0.7218(4) 0.6199(4) 0.4736(3) 0.0311(11) Uani 1 1 d . . . . .
H37 H 0.730880 0.545365 0.467690 0.037 Uiso 1 1 calc R U . . .
C49 C 0.6133(4) 0.4392(4) 0.3762(3) 0.0262(11) Uani 1 1 d . . . . .
C51 C 0.7466(4) 0.2558(5) 0.4497(3) 0.0366(12) Uani 1 1 d . . . . .
H51 H 0.801415 0.267590 0.412759 0.044 Uiso 1 1 calc R U . . .
C52 C 0.7762(5) 0.1576(5) 0.5102(4) 0.0412(14) Uani 1 1 d . . . . .
H52 H 0.849615 0.103628 0.513347 0.049 Uiso 1 1 calc R U . . .
C40 C 0.0613(4) 0.7168(5) 0.3836(3) 0.0366(13) Uani 1 1 d . . . . .
C54 C 0.5646(4) 0.3150(4) 0.4974(3) 0.0323(12) Uani 1 1 d . . . . .
H54 H 0.490991 0.368593 0.493799 0.039 Uiso 1 1 calc R U . . .
C10 C 1.0269(5) 0.2918(6) -0.0650(4) 0.0468(16) Uani 1 1 d . . . . .
H10 H 1.056176 0.331386 -0.108857 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6990(5) 0.8422(5) 0.4928(4) 0.0409(14) Uani 1 1 d . . . . .
H34 H 0.691300 0.916187 0.499241 0.049 Uiso 1 1 calc R U . . .
C12 C 1.0332(5) 0.1188(5) 0.0187(4) 0.0491(16) Uani 1 1 d . . . . .
H12 H 1.065943 0.039126 0.031826 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7171(5) 0.7565(5) 0.5617(4) 0.0406(13) Uani 1 1 d . . . . .
H35 H 0.722055 0.772059 0.617145 0.049 Uiso 1 1 calc R U . . .
C53 C 0.6975(5) 0.1379(4) 0.5669(3) 0.0362(12) Uani 1 1 d . . . . .
C61 C 0.7531(7) 1.0223(6) 0.2815(7) 0.0417(8) Uani 0.5 1 d G . P A 2
H61 H 0.821354 0.967351 0.270446 0.050 Uiso 0.5 1 calc R U P A 2
C64 C 0.7374(6) 1.1358(7) 0.2610(6) 0.0417(8) Uani 0.5 1 d G . P A 2
H64 H 0.794954 1.158539 0.235879 0.050 Uiso 0.5 1 calc R U P A 2
C63 C 0.6375(7) 1.2162(5) 0.2772(5) 0.0417(8) Uani 0.5 1 d G . P A 2
H63 H 0.626786 1.293804 0.263152 0.050 Uiso 0.5 1 calc R U P A 2
C65 C 0.5533(6) 1.1830(6) 0.3139(5) 0.0417(8) Uani 0.5 1 d G . P A 2
H65 H 0.485017 1.237882 0.324992 0.050 Uiso 0.5 1 calc R U P A 2
C62 C 0.5690(8) 1.0694(7) 0.3345(5) 0.0417(8) Uani 0.5 1 d G . P A 2
H62 H 0.511414 1.046695 0.359559 0.050 Uiso 0.5 1 calc R U P A 2
C0 C 0.6689(10) 0.9890(5) 0.3183(6) 0.0417(8) Uani 0.5 1 d DG . P A 2
C11 C 1.0710(4) 0.1756(6) -0.0458(4) 0.0507(18) Uani 1 1 d . . . . .
H11 H 1.128721 0.135377 -0.078457 0.061 Uiso 1 1 calc R U . . .
C55 C 0.5912(4) 0.2185(4) 0.5584(3) 0.0341(12) Uani 1 1 d . . . . .
H55 H 0.535834 0.207306 0.595020 0.041 Uiso 1 1 calc R U . . .
C57 C 0.6807(6) -0.0605(5) 0.7634(4) 0.0511(16) Uani 1 1 d . . . . .
H57A H 0.631050 -0.050089 0.811595 0.061 Uiso 1 1 calc R U . . .
H57B H 0.669962 -0.118503 0.735159 0.061 Uiso 1 1 calc R U . . .
C60 C 0.8469(6) -0.0120(6) 0.6556(5) 0.066(2) Uani 1 1 d . . . . .
H60A H 0.871861 0.042583 0.677816 0.079 Uiso 1 1 calc R U . . .
H60B H 0.889255 -0.031795 0.604861 0.079 Uiso 1 1 calc R U . . .
C58 C 0.7972(6) -0.0994(6) 0.7961(4) 0.0576(17) Uani 1 1 d . . . . .
H58A H 0.814863 -0.170373 0.837584 0.069 Uiso 1 1 calc R U . . .
H58B H 0.808300 -0.042484 0.825585 0.069 Uiso 1 1 calc R U . . .
C56 C 0.6495(5) 0.0485(5) 0.7011(4) 0.0525(16) Uani 1 1 d . . . . .
H56A H 0.572827 0.068658 0.677250 0.063 Uiso 1 1 calc R U . . .
H56B H 0.650246 0.108915 0.731357 0.063 Uiso 1 1 calc R U . . .
C59 C 0.8730(6) -0.1180(5) 0.7235(4) 0.0579(18) Uani 1 1 d . . . . .
H59A H 0.865615 -0.179160 0.697239 0.070 Uiso 1 1 calc R U . . .
H59B H 0.951092 -0.142238 0.745578 0.070 Uiso 1 1 calc R U . . .
C39 C 0.0246(5) 0.6420(7) 0.5206(4) 0.071(2) Uani 1 1 d . . . . .
H39A H -0.028485 0.609177 0.504737 0.106 Uiso 1 1 calc R U . . .
H39B H -0.015780 0.719376 0.528634 0.106 Uiso 1 1 calc R U . . .
H39C H 0.065937 0.597423 0.573616 0.106 Uiso 1 1 calc R U . . .
C32 C 0.5773(8) 1.0866(7) 0.3060(6) 0.0417(8) Uani 0.5 1 d G . P A 1
H32 H 0.507670 1.078247 0.316736 0.050 Uiso 0.5 1 calc R U P A 1
C27 C 0.6731(10) 0.9922(5) 0.3074(6) 0.0417(8) Uani 0.5 1 d DG . P A 1
C28 C 0.7749(8) 1.0045(5) 0.2917(7) 0.0417(8) Uani 0.5 1 d G . P A 1
H28 H 0.840381 0.939957 0.292706 0.050 Uiso 0.5 1 calc R U P A 1
C29 C 0.7809(6) 1.1112(7) 0.2745(6) 0.0417(8) Uani 0.5 1 d G . P A 1
H29 H 0.850450 1.119586 0.263788 0.050 Uiso 0.5 1 calc R U P A 1
C30 C 0.6850(6) 1.2056(5) 0.2731(6) 0.0417(8) Uani 0.5 1 d G . P A 1
H30 H 0.689130 1.278547 0.261344 0.050 Uiso 0.5 1 calc R U P A 1
C31 C 0.5832(6) 1.1933(6) 0.2888(5) 0.0417(8) Uani 0.5 1 d G . P A 1
H31 H 0.517739 1.257879 0.287817 0.050 Uiso 0.5 1 calc 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 O4 2.119(3) . ?
Ir1 O3 2.133(3) . ?
Ir1 N1 2.039(4) . ?
Ir1 N3 2.030(4) . ?
Ir1 C20 1.993(5) . ?
Ir1 C1 1.998(5) . ?
Cl02 C23 1.762(5) . ?
Cl03 C4 1.754(5) . ?
O4 C47 1.280(5) . ?
O3 C49 1.278(5) . ?
N1 C7 1.334(6) . ?
N1 C19 1.391(6) . ?
N3 C26 1.329(6) . ?
N3 C38 1.388(6) . ?
N2 C14 1.391(6) . ?
N2 C7 1.367(6) . ?
N2 C8 1.435(6) . ?
N4 C26 1.377(6) . ?
N4 C33 1.388(6) . ?
N4 C0 1.388(7) . ?
N4 C27 1.452(7) . ?
O1 C40 1.214(6) . ?
C20 C25 1.417(6) . ?
C20 C21 1.398(6) . ?
O2 C40 1.315(7) . ?
O2 C39 1.457(7) . ?
C14 C15 1.372(6) . ?
C14 C19 1.401(6) . ?
C1 C6 1.419(7) . ?
C1 C2 1.403(7) . ?
C7 C6 1.449(6) . ?
C26 C25 1.451(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(6) . ?
C23 C22 1.386(6) . ?
C23 C24 1.365(7) . ?
C8 C9 1.375(7) . ?
C8 C13 1.380(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.397(6) . ?
C25 C24 1.404(7) . ?
C33 C38 1.393(7) . ?
C33 C34 1.404(7) . ?
C21 H21 0.9500 . ?
C6 C5 1.404(6) . ?
C19 C18 1.394(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(7) . ?
C36 C35 1.390(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.408(7) . ?
C46 C47 1.504(6) . ?
C46 C45 1.383(6) . ?
C46 C44 1.398(7) . ?
N5 C53 1.400(7) . ?
N5 C60 1.481(8) . ?
N5 C56 1.492(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(7) . ?
C38 C37 1.397(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(7) . ?
C47 C48 1.386(6) . ?
C24 H24 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.414(7) . ?
C45 H45 0.9500 . ?
C45 C41 1.398(7) . ?
C41 C42 1.382(7) . ?
C41 C40 1.497(7) . ?
C18 H18 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.374(7) . ?
C43 C44 1.378(7) . ?
C42 H42 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.368(7) . ?
C50 C49 1.465(7) . ?
C50 C51 1.387(7) . ?
C50 C54 1.392(7) . ?
C44 H44 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.395(7) . ?
C37 H37 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.392(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.410(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.349(9) . ?
C35 H35 0.9500 . ?
C53 C55 1.385(7) . ?
C61 H61 0.9500 . ?
C61 C64 1.3900 . ?
C61 C0 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C0 1.3900 . ?
C11 H11 0.9500 . ?
C55 H55 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.473(9) . ?
C57 C56 1.505(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.529(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.501(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C27 1.3900 . ?
C32 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 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
O4 Ir1 O3 88.69(12) . . ?
N1 Ir1 O4 96.93(13) . . ?
N1 Ir1 O3 86.86(14) . . ?
N3 Ir1 O4 87.25(13) . . ?
N3 Ir1 O3 97.14(14) . . ?
N3 Ir1 N1 174.30(15) . . ?
C20 Ir1 O4 89.14(15) . . ?
C20 Ir1 O3 176.19(16) . . ?
C20 Ir1 N1 96.52(17) . . ?
C20 Ir1 N3 79.62(17) . . ?
C20 Ir1 C1 90.36(18) . . ?
C1 Ir1 O4 177.02(16) . . ?
C1 Ir1 O3 91.97(16) . . ?
C1 Ir1 N1 80.20(17) . . ?
C1 Ir1 N3 95.55(17) . . ?
C47 O4 Ir1 125.0(3) . . ?
C49 O3 Ir1 125.9(3) . . ?
C7 N1 Ir1 114.6(3) . . ?
C7 N1 C19 107.2(4) . . ?
C19 N1 Ir1 138.1(3) . . ?
C26 N3 Ir1 115.4(3) . . ?
C26 N3 C38 108.0(4) . . ?
C38 N3 Ir1 136.5(3) . . ?
C14 N2 C8 123.6(4) . . ?
C7 N2 C14 107.6(4) . . ?
C7 N2 C8 128.2(4) . . ?
C26 N4 C33 107.4(4) . . ?
C26 N4 C0 131.1(6) . . ?
C26 N4 C27 124.5(5) . . ?
C33 N4 C0 121.3(6) . . ?
C33 N4 C27 127.4(5) . . ?
C25 C20 Ir1 116.2(3) . . ?
C21 C20 Ir1 127.5(3) . . ?
C21 C20 C25 116.2(4) . . ?
C40 O2 C39 115.7(5) . . ?
N2 C14 C19 106.1(4) . . ?
C15 C14 N2 131.2(4) . . ?
C15 C14 C19 122.6(4) . . ?
C6 C1 Ir1 115.7(3) . . ?
C2 C1 Ir1 128.0(4) . . ?
C2 C1 C6 116.4(4) . . ?
N1 C7 N2 110.8(4) . . ?
N1 C7 C6 117.6(4) . . ?
N2 C7 C6 131.4(4) . . ?
N3 C26 N4 110.0(4) . . ?
N3 C26 C25 117.0(4) . . ?
N4 C26 C25 133.0(4) . . ?
C14 C15 H15 121.5 . . ?
C14 C15 C16 117.0(4) . . ?
C16 C15 H15 121.5 . . ?
C22 C23 Cl02 118.0(4) . . ?
C24 C23 Cl02 119.5(4) . . ?
C24 C23 C22 122.5(5) . . ?
C9 C8 N2 118.6(4) . . ?
C9 C8 C13 121.3(5) . . ?
C13 C8 N2 120.0(4) . . ?
C23 C22 H22 120.8 . . ?
C23 C22 C21 118.5(4) . . ?
C21 C22 H22 120.8 . . ?
C20 C25 C26 111.4(4) . . ?
C24 C25 C20 122.3(4) . . ?
C24 C25 C26 126.3(4) . . ?
N4 C33 C38 106.6(4) . . ?
N4 C33 C34 131.1(5) . . ?
C38 C33 C34 122.3(5) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.4(4) . . ?
C22 C21 H21 118.8 . . ?
C1 C6 C7 111.9(4) . . ?
C5 C6 C1 122.1(4) . . ?
C5 C6 C7 126.0(4) . . ?
N1 C19 C14 108.3(4) . . ?
N1 C19 C18 131.5(4) . . ?
C18 C19 C14 120.2(4) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 H5 121.0 . . ?
C37 C36 H36 119.2 . . ?
C37 C36 C35 121.6(5) . . ?
C35 C36 H36 119.2 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C45 C46 C47 123.1(4) . . ?
C45 C46 C44 118.7(5) . . ?
C44 C46 C47 118.1(4) . . ?
C53 N5 C60 115.6(5) . . ?
C53 N5 C56 114.8(5) . . ?
C60 N5 C56 115.6(5) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(5) . . ?
C3 C2 H2 119.0 . . ?
N3 C38 C33 107.9(4) . . ?
N3 C38 C37 131.4(4) . . ?
C33 C38 C37 120.7(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C5 C4 Cl03 119.2(4) . . ?
C3 C4 Cl03 119.2(4) . . ?
C3 C4 C5 121.5(5) . . ?
O4 C47 C46 113.3(4) . . ?
O4 C47 C48 126.9(4) . . ?
C48 C47 C46 119.8(4) . . ?
C23 C24 C25 118.1(4) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C47 C48 H48 115.7 . . ?
C47 C48 C49 128.5(4) . . ?
C49 C48 H48 115.7 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C41 120.0(5) . . ?
C41 C45 H45 120.0 . . ?
C45 C41 C40 121.3(5) . . ?
C42 C41 C45 120.2(5) . . ?
C42 C41 C40 118.5(5) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 C19 117.4(4) . . ?
C17 C18 H18 121.3 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C51 C50 C49 120.8(5) . . ?
C51 C50 C54 115.6(5) . . ?
C54 C50 C49 123.6(4) . . ?
C46 C44 H44 119.5 . . ?
C43 C44 C46 121.0(5) . . ?
C43 C44 H44 119.5 . . ?
C8 C13 H13 121.1 . . ?
C8 C13 C12 117.8(5) . . ?
C12 C13 H13 121.1 . . ?
C36 C37 C38 117.0(5) . . ?
C36 C37 H37 121.5 . . ?
C38 C37 H37 121.5 . . ?
O3 C49 C48 124.8(4) . . ?
O3 C49 C50 115.0(4) . . ?
C48 C49 C50 120.1(4) . . ?
C50 C51 H51 118.6 . . ?
C50 C51 C52 122.8(5) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(5) . . ?
C53 C52 H52 119.9 . . ?
O1 C40 O2 123.5(5) . . ?
O1 C40 C41 123.0(5) . . ?
O2 C40 C41 113.4(5) . . ?
C50 C54 H54 118.4 . . ?
C55 C54 C50 123.1(5) . . ?
C55 C54 H54 118.4 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(6) . . ?
C11 C10 H10 120.3 . . ?
C33 C34 H34 122.0 . . ?
C35 C34 C33 116.0(5) . . ?
C35 C34 H34 122.0 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C36 C35 H35 118.8 . . ?
C34 C35 C36 122.4(5) . . ?
C34 C35 H35 118.8 . . ?
N5 C53 C52 121.0(5) . . ?
C55 C53 N5 121.5(5) . . ?
C55 C53 C52 117.5(5) . . ?
C64 C61 H61 120.0 . . ?
C64 C61 C0 120.0 . . ?
C0 C61 H61 120.0 . . ?
C61 C64 H64 120.0 . . ?
C61 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C63 C64 120.0 . . ?
C65 C63 H63 120.0 . . ?
C63 C65 H65 120.0 . . ?
C63 C65 C62 120.0 . . ?
C62 C65 H65 120.0 . . ?
C65 C62 H62 120.0 . . ?
C0 C62 C65 120.0 . . ?
C0 C62 H62 120.0 . . ?
N4 C0 C61 122.6(7) . . ?
N4 C0 C62 117.0(7) . . ?
C62 C0 C61 120.0 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C54 C55 C53 120.8(5) . . ?
C54 C55 H55 119.6 . . ?
C53 C55 H55 119.6 . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
C58 C57 C56 111.7(6) . . ?
C56 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
N5 C60 H60A 109.0 . . ?
N5 C60 H60B 109.0 . . ?
N5 C60 C59 112.8(5) . . ?
H60A C60 H60B 107.8 . . ?
C59 C60 H60A 109.0 . . ?
C59 C60 H60B 109.0 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C57 C58 C59 109.5(6) . . ?
H58A C58 H58B 108.2 . . ?
C59 C58 H58A 109.8 . . ?
C59 C58 H58B 109.8 . . ?
N5 C56 C57 112.2(5) . . ?
N5 C56 H56A 109.2 . . ?
N5 C56 H56B 109.2 . . ?
C57 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C58 C59 C60 112.2(6) . . ?
C58 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
O2 C39 H39A 109.5 . . ?
O2 C39 H39B 109.5 . . ?
O2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C27 N4 123.0(7) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 N4 116.8(7) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O4 C47 C46 -174.6(3) . . . . ?
Ir1 O4 C47 C48 2.6(6) . . . . ?
Ir1 O3 C49 C48 -1.8(6) . . . . ?
Ir1 O3 C49 C50 176.1(3) . . . . ?
Ir1 N1 C7 N2 176.8(3) . . . . ?
Ir1 N1 C7 C6 1.0(5) . . . . ?
Ir1 N1 C19 C14 -175.0(3) . . . . ?
Ir1 N1 C19 C18 4.3(8) . . . . ?
Ir1 N3 C26 N4 179.7(3) . . . . ?
Ir1 N3 C26 C25 -1.8(5) . . . . ?
Ir1 N3 C38 C33 179.2(3) . . . . ?
Ir1 N3 C38 C37 1.3(8) . . . . ?
Ir1 C20 C25 C26 5.6(5) . . . . ?
Ir1 C20 C25 C24 -175.5(4) . . . . ?
Ir1 C20 C21 C22 176.6(3) . . . . ?
Ir1 C1 C6 C7 -2.2(5) . . . . ?
Ir1 C1 C6 C5 179.0(4) . . . . ?
Ir1 C1 C2 C3 -179.6(4) . . . . ?
Cl02 C23 C22 C21 178.2(3) . . . . ?
Cl02 C23 C24 C25 -176.8(3) . . . . ?
O4 C47 C48 C49 2.4(8) . . . . ?
N1 C7 C6 C1 0.8(6) . . . . ?
N1 C7 C6 C5 179.5(4) . . . . ?
N1 C19 C18 C17 -177.1(5) . . . . ?
N3 C26 C25 C20 -2.4(6) . . . . ?
N3 C26 C25 C24 178.7(4) . . . . ?
N3 C38 C37 C36 -179.7(5) . . . . ?
N2 C14 C15 C16 177.7(5) . . . . ?
N2 C14 C19 N1 -0.3(5) . . . . ?
N2 C14 C19 C18 -179.7(4) . . . . ?
N2 C7 C6 C1 -174.0(5) . . . . ?
N2 C7 C6 C5 4.7(8) . . . . ?
N2 C8 C9 C10 -179.4(4) . . . . ?
N2 C8 C13 C12 178.3(4) . . . . ?
N4 C26 C25 C20 175.7(5) . . . . ?
N4 C26 C25 C24 -3.2(9) . . . . ?
N4 C33 C38 N3 0.4(5) . . . . ?
N4 C33 C38 C37 178.5(4) . . . . ?
N4 C33 C34 C35 179.6(5) . . . . ?
N4 C27 C28 C29 -175.2(8) . . . . ?
C20 C25 C24 C23 -2.1(7) . . . . ?
C14 N2 C7 N1 -0.8(5) . . . . ?
C14 N2 C7 C6 174.2(5) . . . . ?
C14 N2 C8 C9 103.7(5) . . . . ?
C14 N2 C8 C13 -74.1(6) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C14 C19 C18 C17 2.1(7) . . . . ?
C1 C6 C5 C4 1.3(7) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C7 N1 C19 C14 -0.2(5) . . . . ?
C7 N1 C19 C18 179.1(5) . . . . ?
C7 N2 C14 C15 -176.2(5) . . . . ?
C7 N2 C14 C19 0.6(5) . . . . ?
C7 N2 C8 C9 -66.0(6) . . . . ?
C7 N2 C8 C13 116.2(5) . . . . ?
C7 C6 C5 C4 -177.4(5) . . . . ?
C26 N3 C38 C33 0.6(5) . . . . ?
C26 N3 C38 C37 -177.2(5) . . . . ?
C26 N4 C33 C38 -1.2(5) . . . . ?
C26 N4 C33 C34 -179.5(5) . . . . ?
C26 N4 C0 C61 -66.1(10) . . . . ?
C26 N4 C0 C62 106.8(8) . . . . ?
C26 N4 C27 C32 101.4(7) . . . . ?
C26 N4 C27 C28 -83.5(7) . . . . ?
C26 C25 C24 C23 176.7(5) . . . . ?
C15 C14 C19 N1 176.9(4) . . . . ?
C15 C14 C19 C18 -2.5(7) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C23 C22 C21 C20 -0.6(7) . . . . ?
C8 N2 C14 C15 12.3(8) . . . . ?
C8 N2 C14 C19 -170.9(4) . . . . ?
C8 N2 C7 N1 170.2(4) . . . . ?
C8 N2 C7 C6 -14.8(8) . . . . ?
C8 C9 C10 C11 2.7(8) . . . . ?
C8 C13 C12 C11 -0.6(8) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
C25 C20 C21 C22 -0.7(6) . . . . ?
C33 N4 C26 N3 1.7(5) . . . . ?
C33 N4 C26 C25 -176.5(5) . . . . ?
C33 N4 C0 C61 107.6(6) . . . . ?
C33 N4 C0 C62 -79.5(7) . . . . ?
C33 N4 C27 C32 -88.9(8) . . . . ?
C33 N4 C27 C28 86.2(7) . . . . ?
C33 C38 C37 C36 2.7(7) . . . . ?
C33 C34 C35 C36 0.0(8) . . . . ?
C21 C20 C25 C26 -176.9(4) . . . . ?
C21 C20 C25 C24 2.1(6) . . . . ?
C6 C1 C2 C3 0.5(7) . . . . ?
C6 C5 C4 Cl03 -178.8(4) . . . . ?
C6 C5 C4 C3 -0.9(7) . . . . ?
C19 N1 C7 N2 0.6(5) . . . . ?
C19 N1 C7 C6 -175.2(4) . . . . ?
C19 C14 C15 C16 1.3(7) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C46 C47 C48 C49 179.4(4) . . . . ?
C46 C45 C41 C42 1.1(7) . . . . ?
C46 C45 C41 C40 -178.3(4) . . . . ?
N5 C53 C55 C54 177.9(5) . . . . ?
N5 C60 C59 C58 -48.6(8) . . . . ?
C2 C1 C6 C7 177.7(4) . . . . ?
C2 C1 C6 C5 -1.1(7) . . . . ?
C2 C3 C4 Cl03 178.2(4) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C38 N3 C26 N4 -1.4(5) . . . . ?
C38 N3 C26 C25 177.1(4) . . . . ?
C38 C33 C34 C35 1.6(8) . . . . ?
C47 C46 C45 C41 178.1(4) . . . . ?
C47 C46 C44 C43 179.8(4) . . . . ?
C47 C48 C49 O3 -2.8(8) . . . . ?
C47 C48 C49 C50 179.4(4) . . . . ?
C24 C23 C22 C21 0.6(7) . . . . ?
C45 C46 C47 O4 -150.2(4) . . . . ?
C45 C46 C47 C48 32.4(6) . . . . ?
C45 C46 C44 C43 -2.3(7) . . . . ?
C45 C41 C42 C43 -0.6(8) . . . . ?
C45 C41 C40 O1 168.1(5) . . . . ?
C45 C41 C40 O2 -13.1(7) . . . . ?
C42 C41 C40 O1 -11.4(8) . . . . ?
C42 C41 C40 O2 167.5(5) . . . . ?
C42 C43 C44 C46 2.8(8) . . . . ?
C9 C8 C13 C12 0.5(7) . . . . ?
C9 C10 C11 C12 -2.8(8) . . . . ?
C50 C51 C52 C53 -0.8(8) . . . . ?
C50 C54 C55 C53 0.5(8) . . . . ?
C44 C46 C47 O4 27.6(6) . . . . ?
C44 C46 C47 C48 -149.8(5) . . . . ?
C44 C46 C45 C41 0.4(7) . . . . ?
C44 C43 C42 C41 -1.3(8) . . . . ?
C13 C8 C9 C10 -1.6(7) . . . . ?
C13 C12 C11 C10 1.7(9) . . . . ?
C37 C36 C35 C34 -0.3(8) . . . . ?
C49 C50 C51 C52 -179.8(5) . . . . ?
C49 C50 C54 C55 180.0(5) . . . . ?
C51 C50 C49 O3 -15.6(7) . . . . ?
C51 C50 C49 C48 162.4(5) . . . . ?
C51 C50 C54 C55 -0.1(7) . . . . ?
C51 C52 C53 N5 -177.7(5) . . . . ?
C51 C52 C53 C55 1.2(8) . . . . ?
C52 C53 C55 C54 -1.0(8) . . . . ?
C40 C41 C42 C43 178.8(5) . . . . ?
C54 C50 C49 O3 164.3(4) . . . . ?
C54 C50 C49 C48 -17.7(7) . . . . ?
C54 C50 C51 C52 0.3(8) . . . . ?
C34 C33 C38 N3 178.8(5) . . . . ?
C34 C33 C38 C37 -3.1(8) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C53 N5 C60 C59 -178.8(5) . . . . ?
C53 N5 C56 C57 175.7(5) . . . . ?
C61 C64 C63 C65 0.0 . . . . ?
C64 C61 C0 N4 172.7(9) . . . . ?
C64 C61 C0 C62 0.0 . . . . ?
C64 C63 C65 C62 0.0 . . . . ?
C63 C65 C62 C0 0.0 . . . . ?
C65 C62 C0 N4 -173.1(8) . . . . ?
C65 C62 C0 C61 0.0 . . . . ?
C0 N4 C26 N3 176.0(7) . . . . ?
C0 N4 C26 C25 -2.2(11) . . . . ?
C0 N4 C33 C38 -176.2(7) . . . . ?
C0 N4 C33 C34 5.6(10) . . . . ?
C0 C61 C64 C63 0.0 . . . . ?
C57 C58 C59 C60 57.4(7) . . . . ?
C60 N5 C53 C52 22.9(8) . . . . ?
C60 N5 C53 C55 -155.9(6) . . . . ?
C60 N5 C56 C57 -45.7(7) . . . . ?
C58 C57 C56 N5 54.4(7) . . . . ?
C56 N5 C53 C52 161.4(5) . . . . ?
C56 N5 C53 C55 -17.4(7) . . . . ?
C56 N5 C60 C59 43.0(8) . . . . ?
C56 C57 C58 C59 -60.4(7) . . . . ?
C39 O2 C40 O1 -3.1(8) . . . . ?
C39 O2 C40 C41 178.1(5) . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C27 N4 C26 N3 173.1(7) . . . . ?
C27 N4 C26 C25 -5.1(10) . . . . ?
C27 N4 C33 C38 -172.4(7) . . . . ?
C27 N4 C33 C34 9.4(10) . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C31 C32 C27 N4 174.9(9) . . . . ?
C31 C32 C27 C28 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_me4
_database_code_depnum_ccdc_archive 'CCDC 2291029'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C52 H37 Ir N6 O6), 0.5(C52 H38 Ir N6 O6), 0.5(C F3 O3 S)'
_chemical_formula_sum            'C52.50 H37.50 F1.50 Ir N6 O7.50 S0.50'
_chemical_formula_weight         1109.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.1677(14)
_cell_length_b                   17.1131(17)
_cell_length_c                   20.8414(18)
_cell_angle_alpha                69.915(3)
_cell_angle_beta                 80.152(3)
_cell_angle_gamma                72.408(4)
_cell_volume                     4829.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  0.6941
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1412 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.7754.
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    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2212
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40627
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                11224
_reflns_number_total             16928
_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 V8.40A (Bruker, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         16928
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.043
_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)+(0.0549P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O01G-C55 = O01G-C56
 1.44 with sigma of 0.02
 O1-C5 = O1-C0 = O1-C53
 1.44 with sigma of 0.02
 O1-C0 \\sim O1-C5
 with sigma of 0.02
 S003-O8 \\sim S003-O03Q \\sim S003-O038
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C03M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F03R) \\sim Ueq, Uanis(F03J) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O038)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C25) = Uanis(C54)
Uanis(O1) = Uanis(C5) = Uanis(C0)
4. Others
 Fixed Sof: O2(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C0(0.4) H0A(0.4)
 H0B(0.4) H0C(0.4) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C55(0.5) H55A(0.5)
 H55B(0.5) H55C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) O7(0.5) C5(0.4)
 H5A(0.4) H5B(0.4) H5C(0.4) C53(0.2) H53A(0.2) H53B(0.2) H53C(0.2)
5.a Riding coordinates:
 O00C(H00C)
5.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C00R(H00R), C00T(H00T), C44(H44), C010(H010), C39(H39), C014(H014),
 C018(H018), C019(H019), C01C(H01C), C01E(H01E), C49(H49), C01O(H01O),
 C01R(H01R), C50(H50), C2(H2), C01W(H01W), C3(H3), C22(H22), C43(H43), C48(H48),
  C024(H024), C026(H026), C027(H027), C02B(H02B), C02D(H02D), C02F(H02F),
 C02H(H02H), C30(H30), C02J(H02J), C17(H17), C02L(H02L), C26(H26), C02N(H02N),
 C19(H19), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C14(H14), C18(H18),
 C030(H030), C23(H23), C10(H10), C034(H034), C31(H31), C036(H036), C37(H37),
 C039(H039), C6(H6), C03B(H03B), C38(H38), C12(H12), C13(H13), C36(H36),
 C16(H16), C11(H11), C34(H34), C33(H33), C32(H32)
5.c Idealised Me refined as rotating group:
 C03L(H03A,H03C,H03D), C25(H25A,H25B,H25C), C0(H0A,H0B,H0C), C56(H56A,H56B,
 H56C), C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C5(H5A,H5B,H5C), C53(H53A,
 H53B,H53C)
5.d Idealised tetrahedral OH refined as rotating group:
 O00A(H00A), O5(H5)
;
_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 0.62338(2) 0.75119(2) 0.31945(2) 0.02791(10) Uani 1 1 d . . . . .
Ir02 Ir 0.75393(2) 0.35129(2) 1.14684(2) 0.02822(10) Uani 1 1 d . . . . .
S003 S 0.1041(2) 0.7362(3) 1.1886(3) 0.1129(14) Uani 1 1 d D . . . .
O004 O 0.5600(4) 0.6169(4) 0.8343(3) 0.0418(15) Uani 1 1 d . . . . .
O4 O 0.7705(4) 0.6479(4) 0.6503(3) 0.0466(16) Uani 1 1 d . . . . .
N006 N 0.6669(4) 0.2733(4) 1.1689(3) 0.0292(16) Uani 1 1 d . . . . .
N007 N 0.8531(4) 0.4150(4) 1.1340(3) 0.0308(16) Uani 1 1 d . . . . .
N008 N 0.6341(4) 0.4522(4) 1.1556(3) 0.0264(15) Uani 1 1 d . . . . .
O6 O 1.0482(4) 0.4537(4) 0.4318(3) 0.0454(16) Uani 1 1 d . . . . .
O00A O 0.6817(4) 0.5265(4) 0.7950(3) 0.0434(15) Uani 1 1 d . . . . .
H00A H 0.676749 0.565879 0.757195 0.065 Uiso 1 1 calc R U . . .
O3 O 0.6356(4) 0.6118(4) 0.6756(3) 0.0514(17) Uani 1 1 d . . . . .
O00C O 0.3547(4) 0.6642(4) 1.2149(3) 0.0571(18) Uani 1 1 d . . . . .
H00C H 0.303730 0.695684 1.221817 0.086 Uiso 1 1 d R U . . .
N00D N 0.7226(5) 0.4184(4) 1.0436(3) 0.0312(16) Uani 1 1 d . . . . .
N5 N 0.6420(4) 0.7201(4) 0.4243(3) 0.0281(15) Uani 1 1 d . . . . .
N3 N 0.6920(4) 0.8462(4) 0.2832(3) 0.0264(15) Uani 1 1 d . . . . .
O00G O 0.3461(4) 0.6920(4) 1.1028(3) 0.0514(17) Uani 1 1 d . . . . .
O5 O 1.0650(4) 0.4514(4) 0.3238(3) 0.0546(18) Uani 1 1 d . . . . .
H5 H 1.120639 0.427020 0.332276 0.082 Uiso 1 1 calc R U . . .
N6 N 0.7585(4) 0.6623(4) 0.3317(3) 0.0281(15) Uani 1 1 d . . . . .
C00J C 0.6441(6) 0.4832(5) 1.0343(4) 0.0284(19) Uani 1 1 d . . . . .
C46 C 0.7242(6) 0.6647(5) 0.4466(4) 0.0303(19) Uani 1 1 d . . . . .
N4 N 0.7556(4) 0.9349(4) 0.1955(3) 0.0304(16) Uani 1 1 d . . . . .
N00M N 0.5882(5) 0.1868(4) 1.2452(3) 0.0325(16) Uani 1 1 d . . . . .
N2 N 0.4111(5) 0.6304(5) 0.3824(3) 0.0408(18) Uani 1 1 d . . . . .
C40 C 0.7395(5) 0.8838(5) 0.3106(4) 0.0278(18) Uani 1 1 d . . . . .
N00P N 1.0023(5) 0.4147(4) 1.1211(3) 0.0346(17) Uani 1 1 d . . . . .
C45 C 0.7440(6) 0.6426(5) 0.5145(4) 0.0310(19) Uani 1 1 d . . . . .
H45 H 0.803240 0.607117 0.528850 0.037 Uiso 1 1 calc R U . . .
C00R C 0.5158(5) 0.5691(5) 1.0956(4) 0.0303(19) Uani 1 1 d . . . . .
H00R H 0.489762 0.604597 1.053518 0.036 Uiso 1 1 calc R U . . .
C00S C 0.5949(5) 0.5036(5) 1.0965(4) 0.0271(18) Uani 1 1 d . . . . .
C00T C 0.5137(6) 0.5291(5) 1.2174(4) 0.035(2) Uani 1 1 d . . . . .
H00T H 0.485747 0.536163 1.260130 0.042 Uiso 1 1 calc R U . . .
C00U C 0.6292(6) 0.5567(6) 0.8429(4) 0.036(2) Uani 1 1 d . . . . .
C44 C 0.5777(6) 0.7503(5) 0.4698(4) 0.0306(19) Uani 1 1 d . . . . .
H44 H 0.520447 0.789246 0.454146 0.037 Uiso 1 1 calc R U . . .
O00W O 0.7663(5) 0.1715(4) 1.4615(3) 0.0588(19) Uani 1 1 d . . . . .
C00X C 0.7036(6) 0.2427(5) 1.2830(4) 0.0296(19) Uani 1 1 d . . . . .
C35 C 0.7786(6) 0.9417(5) 0.2554(4) 0.0304(19) Uani 1 1 d . . . . .
C21 C 0.6172(5) 0.7812(5) 0.2165(4) 0.0292(19) Uani 1 1 d . . . . .
C010 C 0.4452(6) 0.1859(6) 1.3162(4) 0.041(2) Uani 1 1 d . . . . .
H010 H 0.419445 0.241519 1.286105 0.049 Uiso 1 1 calc R U . . .
C39 C 0.7538(6) 0.8748(5) 0.3767(4) 0.040(2) Uani 1 1 d . . . . .
H39 H 0.728076 0.836347 0.414671 0.048 Uiso 1 1 calc R U . . .
C012 C 0.8692(6) 0.2605(5) 1.1333(4) 0.032(2) Uani 1 1 d . . . . .
C013 C 0.6177(6) 0.2487(5) 1.1325(4) 0.0303(19) Uani 1 1 d . . . . .
C014 C 0.6993(6) 0.2018(5) 1.3539(4) 0.034(2) Uani 1 1 d . . . . .
H014 H 0.654522 0.170527 1.375682 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4799(6) 0.5534(6) 0.3920(4) 0.041(2) Uani 1 1 d . . . . .
C29 C 0.7933(6) 0.9703(5) 0.1271(4) 0.035(2) Uani 1 1 d . . . . .
C017 C 0.6494(6) 0.2347(5) 1.2364(4) 0.0296(19) Uani 1 1 d . . . . .
C018 C 0.6139(5) 0.2654(5) 1.0627(4) 0.0314(19) Uani 1 1 d . . . . .
H018 H 0.646989 0.302220 1.029331 0.038 Uiso 1 1 calc R U . . .
C019 C 0.5110(6) 0.1703(5) 1.0921(5) 0.045(2) Uani 1 1 d . . . . .
H019 H 0.475404 0.143589 1.077143 0.055 Uiso 1 1 calc R U . . .
C01A C 0.7655(6) 0.2941(5) 1.2487(4) 0.0304(19) Uani 1 1 d . . . . .
C01B C 0.5376(6) 0.1453(5) 1.3063(4) 0.032(2) Uani 1 1 d . . . . .
C01C C 0.7451(6) 0.4403(5) 0.9235(4) 0.034(2) Uani 1 1 d . . . . .
H01C H 0.781836 0.424781 0.885768 0.040 Uiso 1 1 calc R U . . .
N1 N 0.5457(5) 0.6641(4) 0.3488(3) 0.0382(18) Uani 1 1 d . . . . .
C01E C 0.5928(6) 0.4654(5) 1.2156(4) 0.036(2) Uani 1 1 d . . . . .
H01E H 0.619763 0.429305 1.257235 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3134(6) 0.6352(6) 0.4023(5) 0.046(2) Uani 1 1 d . . . . .
O01G O 1.1257(5) 0.0768(5) 1.1293(4) 0.076(2) Uani 1 1 d D . . . .
C49 C 0.8127(6) 0.6349(5) 0.2812(4) 0.036(2) Uani 1 1 d . . . . .
H49 H 0.791721 0.657152 0.236345 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6984(7) 0.6411(5) 0.6351(4) 0.038(2) Uani 1 1 d . . . . .
C01J C 0.6636(6) 0.5063(5) 0.9124(4) 0.0316(19) Uani 1 1 d . . . . .
C01K C 1.1005(6) 0.3816(5) 1.1227(4) 0.035(2) Uani 1 1 d . . . . .
C01L C 0.4735(6) 0.5835(5) 1.1577(4) 0.032(2) Uani 1 1 d . . . . .
C1 C 0.4942(6) 0.8288(5) 0.3172(4) 0.039(2) Uani 1 1 d . . . . .
C42 C 0.6771(6) 0.6725(5) 0.5610(4) 0.033(2) Uani 1 1 d . . . . .
C01O C 1.1533(6) 0.3720(5) 1.0634(5) 0.045(2) Uani 1 1 d . . . . .
H01O H 1.125804 0.391764 1.021044 0.054 Uiso 1 1 calc R U . . .
C01P C 0.5679(5) 0.1934(5) 1.1800(4) 0.0289(19) Uani 1 1 d . . . . .
C8 C 0.4538(6) 0.6975(6) 0.3558(4) 0.037(2) Uani 1 1 d . . . . .
C01R C 0.5589(6) 0.2251(5) 1.0438(4) 0.039(2) Uani 1 1 d . . . . .
H01R H 0.554277 0.235648 0.996534 0.047 Uiso 1 1 calc R U . . .
C50 C 0.8974(6) 0.5755(5) 0.2926(4) 0.040(2) Uani 1 1 d . . . . .
H50 H 0.933997 0.556979 0.256105 0.048 Uiso 1 1 calc R U . . .
C01T C 0.3843(6) 0.6519(6) 1.1554(5) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.4664(6) 0.9212(5) 0.2978(4) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.512438 0.951980 0.286795 0.043 Uiso 1 1 calc R U . . .
C01V C 0.9549(6) 0.2788(5) 1.1316(4) 0.0313(19) Uani 1 1 d . . . . .
C01W C 0.5141(6) 0.1542(5) 1.1611(4) 0.033(2) Uani 1 1 d . . . . .
H01W H 0.480570 0.117653 1.194314 0.040 Uiso 1 1 calc R U . . .
C27 C 0.6588(6) 0.8463(5) 0.1755(4) 0.0320(19) Uani 1 1 d . . . . .
C3 C 0.3753(7) 0.9655(6) 0.2949(5) 0.052(3) Uani 1 1 d . . . . .
H3 H 0.359963 1.026754 0.280598 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5724(7) 0.7488(5) 0.1821(4) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.544640 0.703363 0.207728 0.053 Uiso 1 1 calc R U . . .
C020 C 0.9403(6) 0.3667(5) 1.1299(4) 0.0307(19) Uani 1 1 d . . . . .
C43 C 0.5926(6) 0.7266(5) 0.5378(4) 0.034(2) Uani 1 1 d . . . . .
H43 H 0.545274 0.747237 0.568835 0.041 Uiso 1 1 calc R U . . .
C48 C 0.8730(5) 0.5723(5) 0.4108(4) 0.0294(19) Uani 1 1 d . . . . .
H48 H 0.892640 0.551813 0.455969 0.035 Uiso 1 1 calc R U . . .
C20 C 0.5643(6) 0.5746(5) 0.3700(4) 0.036(2) Uani 1 1 d . . . . .
C024 C 1.2482(6) 0.3324(6) 1.0677(5) 0.047(2) Uani 1 1 d . . . . .
H024 H 1.286039 0.323155 1.028235 0.056 Uiso 1 1 calc R U . . .
C025 C 0.9495(6) 0.5001(5) 1.1177(4) 0.032(2) Uani 1 1 d . . . . .
C026 C 0.6133(6) 0.5284(5) 0.9689(4) 0.0312(19) Uani 1 1 d . . . . .
H026 H 0.558142 0.574225 0.963017 0.037 Uiso 1 1 calc R U . . .
C027 C 0.9778(7) 0.5730(6) 1.1072(4) 0.045(2) Uani 1 1 d . . . . .
H027 H 1.041716 0.571371 1.102745 0.055 Uiso 1 1 calc R U . . .
C47 C 0.7889(5) 0.6317(5) 0.3948(4) 0.0280(19) Uani 1 1 d . . . . .
F029 F -0.0641(6) 0.7628(5) 1.2437(4) 0.119(3) Uani 1 1 d . . . . .
C4 C 0.3049(6) 0.9259(7) 0.3118(6) 0.062(3) Uani 1 1 d . . . . .
C02B C 0.8265(7) 0.2553(6) 1.3592(4) 0.046(2) Uani 1 1 d . . . . .
H02B H 0.869868 0.258748 1.385355 0.055 Uiso 1 1 calc R U . . .
C02C C 0.8574(6) 0.4991(5) 1.1253(4) 0.0291(19) Uani 1 1 d . . . . .
C02D C 1.2860(7) 0.3073(6) 1.1279(6) 0.057(3) Uani 1 1 d . . . . .
H02D H 1.350601 0.280383 1.130420 0.068 Uiso 1 1 calc R U . . .
O1 O 0.2135(5) 0.9756(5) 0.3089(4) 0.086(2) Uani 1 1 d D . . . .
C02F C 0.8160(7) 0.6487(5) 1.1107(4) 0.040(2) Uani 1 1 d . . . . .
H02F H 0.769894 0.701464 1.107515 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4190(6) 0.7903(5) 0.3353(4) 0.035(2) Uani 1 1 d . . . . .
C02H C 0.7725(6) 0.3973(5) 0.9886(4) 0.0319(19) Uani 1 1 d . . . . .
H02H H 0.827852 0.351664 0.995383 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7536(7) 1.0544(5) 0.0898(4) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.702756 1.089550 0.109293 0.049 Uiso 1 1 calc R U . . .
C02J C 0.5786(7) 0.0670(5) 1.3470(4) 0.042(2) Uani 1 1 d . . . . .
H02J H 0.642085 0.039903 1.338368 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5575(8) 0.4061(6) 0.4186(6) 0.066(3) Uani 1 1 d . . . . .
H17 H 0.556648 0.347231 0.435330 0.079 Uiso 1 1 calc R U . . .
C02L C 0.7887(6) 0.5748(5) 1.1222(4) 0.033(2) Uani 1 1 d . . . . .
H02L H 0.724940 0.575790 1.127698 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6544(7) 0.8802(6) 0.1043(4) 0.054(3) Uani 1 1 d . . . . .
H26 H 0.682675 0.925085 0.078069 0.065 Uiso 1 1 calc R U . . .
C02N C 0.9606(7) 0.1195(6) 1.1257(5) 0.047(2) Uani 1 1 d . . . . .
H02N H 0.962112 0.065674 1.121335 0.057 Uiso 1 1 calc R U . . .
C28 C 0.7038(5) 0.8767(5) 0.2148(4) 0.0294(19) Uani 1 1 d . . . . .
C02P C 0.7623(6) 0.2084(5) 1.3911(4) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.6465(7) 0.5123(5) 0.3701(4) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.703915 0.526641 0.353930 0.053 Uiso 1 1 calc R U . . .
C02R C 1.0407(6) 0.2196(5) 1.1304(4) 0.042(2) Uani 1 1 d . . . . .
H02R H 1.096279 0.234212 1.130513 0.050 Uiso 1 1 calc R U . . .
C02S C 0.9099(7) 0.6480(6) 1.1035(4) 0.042(2) Uani 1 1 d . . . . .
H02S H 0.926433 0.699963 1.096007 0.050 Uiso 1 1 calc R U . . .
C02T C 1.2314(7) 0.3202(6) 1.1878(5) 0.053(3) Uani 1 1 d . . . . .
H02T H 1.258645 0.302594 1.229997 0.063 Uiso 1 1 calc R U . . .
C02U C 0.8768(6) 0.1792(5) 1.1288(4) 0.038(2) Uani 1 1 d . . . . .
H02U H 0.821650 0.164388 1.127863 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6079(9) 0.8467(7) 0.0737(5) 0.074(4) Uani 1 1 d . . . . .
C52 C 1.0201(6) 0.4785(6) 0.3750(5) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.2716(7) 0.5965(6) 0.3724(5) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.304197 0.570852 0.338388 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6412(8) 0.4264(6) 0.3952(5) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.696361 0.381245 0.396140 0.072 Uiso 1 1 calc R U . . .
C51 C 0.9293(6) 0.5429(5) 0.3574(4) 0.036(2) Uani 1 1 d . . . . .
C030 C 0.8278(6) 0.2966(5) 1.2905(4) 0.037(2) Uani 1 1 d . . . . .
H030 H 0.872499 0.328313 1.269885 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5673(7) 0.7803(6) 0.1128(5) 0.059(3) Uani 1 1 d . . . . .
H23 H 0.535996 0.756996 0.091059 0.071 Uiso 1 1 calc R U . . .
C032 C 1.0428(7) 0.1371(6) 1.1289(5) 0.054(3) Uani 1 1 d . . . . .
C10 C 0.2676(7) 0.6717(8) 0.4508(5) 0.070(3) Uani 1 1 d . . . . .
H10 H 0.298238 0.697624 0.470630 0.084 Uiso 1 1 calc R U . . .
C034 C 0.3900(7) 0.1466(7) 1.3692(5) 0.054(3) Uani 1 1 d . . . . .
H034 H 0.326061 0.173948 1.375728 0.064 Uiso 1 1 calc R U . . .
C31 C 0.7895(7) 1.0867(6) 0.0229(5) 0.054(3) Uani 1 1 d . . . . .
H31 H 0.764906 1.145007 -0.003116 0.065 Uiso 1 1 calc R U . . .
C036 C 1.1392(6) 0.3585(6) 1.1831(5) 0.044(2) Uani 1 1 d . . . . .
H036 H 1.101552 0.369147 1.222198 0.052 Uiso 1 1 calc R U . . .
C37 C 0.8413(7) 0.9813(6) 0.3320(5) 0.054(3) Uani 1 1 d . . . . .
H37 H 0.873886 1.015739 0.340626 0.064 Uiso 1 1 calc R U . . .
O038 O 0.1780(7) 0.7621(6) 1.2084(6) 0.138(4) Uani 1 1 d D U . . .
C039 C 0.5238(8) 0.0257(6) 1.4037(5) 0.056(3) Uani 1 1 d . . . . .
H039 H 0.551264 -0.028861 1.434528 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3259(7) 0.8366(7) 0.3308(5) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.278299 0.807769 0.340477 0.066 Uiso 1 1 calc R U . . .
C03B C 0.4308(8) 0.0648(7) 1.4137(5) 0.059(3) Uani 1 1 d . . . . .
H03B H 0.394119 0.036355 1.450812 0.071 Uiso 1 1 calc R U . . .
C38 C 0.8056(7) 0.9220(6) 0.3867(5) 0.049(3) Uani 1 1 d . . . . .
H38 H 0.817654 0.914217 0.432055 0.058 Uiso 1 1 calc R U . . .
C12 C 0.1339(8) 0.6305(8) 0.4437(6) 0.079(4) Uani 1 1 d . . . . .
H12 H 0.072392 0.626386 0.459816 0.094 Uiso 1 1 calc R U . . .
C13 C 0.1799(8) 0.5967(7) 0.3941(6) 0.075(4) Uani 1 1 d . . . . .
H13 H 0.148628 0.572226 0.373278 0.090 Uiso 1 1 calc R U . . .
C36 C 0.8295(7) 0.9900(6) 0.2656(5) 0.048(2) Uani 1 1 d . . . . .
H36 H 0.855804 1.028349 0.227897 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4749(7) 0.4689(6) 0.4185(5) 0.057(3) Uani 1 1 d . . . . .
H16 H 0.417709 0.454685 0.435681 0.068 Uiso 1 1 calc R U . . .
O2 O 0.5703(12) 0.8949(10) 0.0084(8) 0.053(5) Uani 0.5 1 d . . P A 1
C11 C 0.1772(8) 0.6714(9) 0.4712(6) 0.088(4) Uani 1 1 d . . . . .
H11 H 0.144136 0.698914 0.504060 0.105 Uiso 1 1 calc R U . . .
F03J F 0.0302(9) 0.7477(9) 1.3111(7) 0.224(6) Uani 1 1 d . U . . .
C34 C 0.8670(6) 0.9200(6) 0.0993(5) 0.056(3) Uani 1 1 d . . . . .
H34 H 0.895310 0.862894 0.125871 0.067 Uiso 1 1 calc R U . . .
C03L C 0.7072(8) 0.1163(7) 1.4959(4) 0.067(3) Uani 1 1 d . . . . .
H03A H 0.720533 0.069341 1.476038 0.101 Uiso 1 1 calc R U . . .
H03C H 0.642319 0.149508 1.490618 0.101 Uiso 1 1 calc R U . . .
H03D H 0.718294 0.092223 1.544678 0.101 Uiso 1 1 calc R U . . .
C03M C 0.0130(12) 0.7762(12) 1.2522(9) 0.113(5) Uani 1 1 d . U . . .
C33 C 0.9004(8) 0.9530(8) 0.0315(6) 0.082(4) Uani 1 1 d . . . . .
H33 H 0.951021 0.918388 0.011317 0.098 Uiso 1 1 calc R U . . .
C25 C 0.5817(16) 0.9788(14) -0.0265(9) 0.069(5) Uani 0.5 1 d . . P A 1
H25A H 0.552819 1.001749 -0.070158 0.104 Uiso 0.5 1 calc R U P A 1
H25B H 0.648010 0.975919 -0.035277 0.104 Uiso 0.5 1 calc R U P A 1
H25C H 0.552255 1.016550 0.001686 0.104 Uiso 0.5 1 calc R U P A 1
C32 C 0.8596(9) 1.0347(8) -0.0049(5) 0.080(4) Uani 1 1 d . . . . .
H32 H 0.880884 1.056433 -0.051501 0.096 Uiso 1 1 calc R U . . .
O03Q O 0.1191(9) 0.6440(5) 1.2198(8) 0.194(6) Uani 1 1 d D . . . .
F03R F 0.0075(8) 0.8658(7) 1.2199(7) 0.192(4) Uani 1 1 d . U . . .
C0 C 0.1451(18) 0.9392(19) 0.2948(17) 0.086(2) Uani 0.4 1 d D . P B 2
H0A H 0.167624 0.920164 0.254236 0.129 Uiso 0.4 1 calc R U P B 2
H0B H 0.085887 0.983386 0.286433 0.129 Uiso 0.4 1 calc R U P B 2
H0C H 0.136231 0.889955 0.334269 0.129 Uiso 0.4 1 calc R U P B 2
C56 C 1.2066(12) 0.0924(13) 1.1372(12) 0.081(8) Uani 0.5 1 d D . P C 1
H56A H 1.219634 0.140178 1.097987 0.122 Uiso 0.5 1 calc R U P C 1
H56B H 1.257928 0.040529 1.139955 0.122 Uiso 0.5 1 calc R U P C 1
H56C H 1.199593 0.107544 1.179440 0.122 Uiso 0.5 1 calc R U P C 1
O8 O 0.0697(8) 0.7729(8) 1.1260(5) 0.162(5) Uani 1 1 d D U . . .
C55 C 1.1359(17) -0.0110(11) 1.1657(11) 0.089(8) Uani 0.5 1 d D . P C 2
H55A H 1.104198 -0.016798 1.211558 0.133 Uiso 0.5 1 calc R U P C 2
H55B H 1.202007 -0.040578 1.169784 0.133 Uiso 0.5 1 calc R U P C 2
H55C H 1.108791 -0.036791 1.141296 0.133 Uiso 0.5 1 calc R U P C 2
C54 C 0.6757(16) 0.9140(14) -0.0379(9) 0.069(5) Uani 0.5 1 d . . P A 2
H54A H 0.680285 0.916006 -0.085847 0.104 Uiso 0.5 1 calc R U P A 2
H54B H 0.738031 0.895135 -0.021779 0.104 Uiso 0.5 1 calc R U P A 2
H54C H 0.644445 0.971494 -0.033919 0.104 Uiso 0.5 1 calc R U P A 2
O7 O 0.6237(11) 0.8547(10) 0.0029(8) 0.046(4) Uani 0.5 1 d . . P A 2
C5 C 0.1415(17) 0.9283(19) 0.3355(17) 0.086(2) Uani 0.4 1 d D . P B 1
H5A H 0.141197 0.895537 0.305122 0.129 Uiso 0.4 1 calc R U P B 1
H5B H 0.080677 0.969411 0.337305 0.129 Uiso 0.4 1 calc R U P B 1
H5C H 0.154627 0.888627 0.381570 0.129 Uiso 0.4 1 calc R U P B 1
C53 C 0.187(3) 1.0692(14) 0.295(3) 0.064(16) Uani 0.2 1 d D . P B 3
H53A H 0.207405 1.082576 0.331658 0.096 Uiso 0.2 1 calc R U P B 3
H53B H 0.119608 1.091146 0.294254 0.096 Uiso 0.2 1 calc R U P B 3
H53C H 0.216772 1.096478 0.251086 0.096 Uiso 0.2 1 calc R U P B 3


_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 N5 2.112(6) . ?
Ir1 N3 2.050(6) . ?
Ir1 N6 2.146(6) . ?
Ir1 C21 2.040(7) . ?
Ir1 N1 2.042(7) . ?
Ir1 C1 2.005(9) . ?
Ir02 N006 2.042(6) . ?
Ir02 N007 2.043(6) . ?
Ir02 N008 2.126(6) . ?
Ir02 N00D 2.121(6) . ?
Ir02 C012 2.011(9) . ?
Ir02 C01A 2.022(8) . ?
S003 O038 1.486(9) . ?
S003 C03M 1.885(18) . ?
S003 O03Q 1.447(9) . ?
S003 O8 1.356(10) . ?
O004 C00U 1.217(9) . ?
O4 C41 1.236(10) . ?
N006 C013 1.382(9) . ?
N006 C017 1.351(9) . ?
N007 C020 1.338(9) . ?
N007 C02C 1.407(9) . ?
N008 C00S 1.354(9) . ?
N008 C01E 1.360(9) . ?
O6 C52 1.217(9) . ?
O00A H00A 0.8400 . ?
O00A C00U 1.316(9) . ?
O3 C41 1.264(10) . ?
O00C H00C 0.8199 . ?
O00C C01T 1.309(10) . ?
N00D C00J 1.349(9) . ?
N00D C02H 1.356(9) . ?
N5 C46 1.362(10) . ?
N5 C44 1.354(9) . ?
N3 C40 1.391(9) . ?
N3 C28 1.338(9) . ?
O00G C01T 1.211(11) . ?
O5 H5 0.8400 . ?
O5 C52 1.311(9) . ?
N6 C49 1.347(9) . ?
N6 C47 1.345(9) . ?
C00J C00S 1.477(10) . ?
C00J C026 1.396(10) . ?
C46 C45 1.394(10) . ?
C46 C47 1.472(10) . ?
N4 C35 1.404(9) . ?
N4 C29 1.435(10) . ?
N4 C28 1.364(9) . ?
N00M C017 1.366(9) . ?
N00M C01B 1.445(10) . ?
N00M C01P 1.404(9) . ?
N2 C15 1.387(11) . ?
N2 C9 1.454(11) . ?
N2 C8 1.392(10) . ?
C40 C35 1.412(10) . ?
C40 C39 1.381(11) . ?
N00P C01K 1.426(10) . ?
N00P C020 1.377(9) . ?
N00P C025 1.423(9) . ?
C45 H45 0.9500 . ?
C45 C42 1.386(10) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.370(10) . ?
C00R C01L 1.408(10) . ?
C00T H00T 0.9500 . ?
C00T C01E 1.361(11) . ?
C00T C01L 1.381(11) . ?
C00U C01J 1.496(11) . ?
C44 H44 0.9500 . ?
C44 C43 1.373(10) . ?
O00W C02P 1.387(9) . ?
O00W C03L 1.427(11) . ?
C00X C014 1.400(10) . ?
C00X C017 1.439(10) . ?
C00X C01A 1.416(11) . ?
C35 C36 1.374(11) . ?
C21 C27 1.400(10) . ?
C21 C22 1.396(11) . ?
C010 H010 0.9500 . ?
C010 C01B 1.379(11) . ?
C010 C034 1.373(12) . ?
C39 H39 0.9500 . ?
C39 C38 1.367(11) . ?
C012 C01V 1.419(11) . ?
C012 C02U 1.394(10) . ?
C013 C018 1.393(10) . ?
C013 C01P 1.408(10) . ?
C014 H014 0.9500 . ?
C014 C02P 1.380(11) . ?
C15 C20 1.395(11) . ?
C15 C16 1.380(12) . ?
C29 C30 1.381(11) . ?
C29 C34 1.366(11) . ?
C018 H018 0.9500 . ?
C018 C01R 1.404(11) . ?
C019 H019 0.9500 . ?
C019 C01R 1.391(11) . ?
C019 C01W 1.375(11) . ?
C01A C030 1.409(11) . ?
C01B C02J 1.341(11) . ?
C01C H01C 0.9500 . ?
C01C C01J 1.390(11) . ?
C01C C02H 1.371(10) . ?
N1 C8 1.341(11) . ?
N1 C20 1.391(10) . ?
C01E H01E 0.9500 . ?
C9 C14 1.380(12) . ?
C9 C10 1.350(13) . ?
O01G C032 1.364(11) . ?
O01G C56 1.379(16) . ?
O01G C55 1.405(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(11) . ?
C41 C42 1.509(10) . ?
C01J C026 1.392(10) . ?
C01K C01O 1.385(11) . ?
C01K C036 1.364(11) . ?
C01L C01T 1.493(11) . ?
C1 C2 1.434(11) . ?
C1 C7 1.420(11) . ?
C42 C43 1.386(11) . ?
C01O H01O 0.9500 . ?
C01O C024 1.398(12) . ?
C01P C01W 1.375(10) . ?
C8 C7 1.444(11) . ?
C01R H01R 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.382(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(11) . ?
C01V C020 1.441(10) . ?
C01V C02R 1.388(11) . ?
C01W H01W 0.9500 . ?
C27 C26 1.401(11) . ?
C27 C28 1.450(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(11) . ?
C43 H43 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.378(10) . ?
C48 C51 1.423(10) . ?
C20 C19 1.374(12) . ?
C024 H024 0.9500 . ?
C024 C02D 1.348(12) . ?
C025 C027 1.376(11) . ?
C025 C02C 1.384(11) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02S 1.369(11) . ?
F029 C03M 1.308(17) . ?
C4 O1 1.389(11) . ?
C4 C6 1.389(13) . ?
C02B H02B 0.9500 . ?
C02B C02P 1.386(12) . ?
C02B C030 1.361(11) . ?
C02C C02L 1.385(10) . ?
C02D H02D 0.9500 . ?
C02D C02T 1.420(13) . ?
O1 C0 1.474(14) . ?
O1 C5 1.475(14) . ?
O1 C53 1.465(19) . ?
C02F H02F 0.9500 . ?
C02F C02L 1.379(11) . ?
C02F C02S 1.404(12) . ?
C7 C6 1.395(12) . ?
C02H H02H 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.392(12) . ?
C02J H02J 0.9500 . ?
C02J C039 1.425(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(13) . ?
C17 C16 1.381(13) . ?
C02L H02L 0.9500 . ?
C26 H26 0.9500 . ?
C26 C24 1.373(12) . ?
C02N H02N 0.9500 . ?
C02N C02U 1.377(11) . ?
C02N C032 1.385(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.404(11) . ?
C02R H02R 0.9500 . ?
C02R C032 1.413(12) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02T C036 1.356(12) . ?
C02U H02U 0.9500 . ?
C24 C23 1.396(12) . ?
C24 O2 1.438(17) . ?
C24 O7 1.419(17) . ?
C52 C51 1.491(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(13) . ?
C18 H18 0.9500 . ?
C030 H030 0.9500 . ?
C23 H23 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.365(13) . ?
C034 H034 0.9500 . ?
C034 C03B 1.409(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.352(14) . ?
C036 H036 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.396(12) . ?
C37 C36 1.378(12) . ?
C039 H039 0.9500 . ?
C039 C03B 1.380(13) . ?
C6 H6 0.9500 . ?
C03B H03B 0.9500 . ?
C38 H38 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.346(15) . ?
C12 C11 1.391(16) . ?
C13 H13 0.9500 . ?
C36 H36 0.9500 . ?
C16 H16 0.9500 . ?
O2 C25 1.42(2) . ?
C11 H11 0.9500 . ?
F03J C03M 1.198(17) . ?
C34 H34 0.9500 . ?
C34 C33 1.397(13) . ?
C03L H03A 0.9800 . ?
C03L H03C 0.9800 . ?
C03L H03D 0.9800 . ?
C03M F03R 1.430(18) . ?
C33 H33 0.9500 . ?
C33 C32 1.351(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C32 H32 0.9500 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 O7 1.43(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
N5 Ir1 N6 76.3(2) . . ?
N3 Ir1 N5 97.2(2) . . ?
N3 Ir1 N6 85.9(2) . . ?
C21 Ir1 N5 175.1(3) . . ?
C21 Ir1 N3 79.4(3) . . ?
C21 Ir1 N6 99.9(3) . . ?
C21 Ir1 N1 96.6(3) . . ?
N1 Ir1 N5 87.1(2) . . ?
N1 Ir1 N3 174.4(2) . . ?
N1 Ir1 N6 98.7(3) . . ?
C1 Ir1 N5 99.0(3) . . ?
C1 Ir1 N3 97.2(3) . . ?
C1 Ir1 N6 174.7(3) . . ?
C1 Ir1 C21 85.0(3) . . ?
C1 Ir1 N1 78.5(3) . . ?
N006 Ir02 N007 171.9(2) . . ?
N006 Ir02 N008 87.0(2) . . ?
N006 Ir02 N00D 97.3(2) . . ?
N007 Ir02 N008 98.9(2) . . ?
N007 Ir02 N00D 89.5(2) . . ?
N00D Ir02 N008 76.9(2) . . ?
C012 Ir02 N006 95.1(3) . . ?
C012 Ir02 N007 79.3(3) . . ?
C012 Ir02 N008 176.7(3) . . ?
C012 Ir02 N00D 100.3(3) . . ?
C012 Ir02 C01A 86.9(3) . . ?
C01A Ir02 N006 79.1(3) . . ?
C01A Ir02 N007 94.7(3) . . ?
C01A Ir02 N008 96.0(3) . . ?
C01A Ir02 N00D 172.2(3) . . ?
O038 S003 C03M 94.0(8) . . ?
O03Q S003 O038 108.0(7) . . ?
O03Q S003 C03M 100.4(9) . . ?
O8 S003 O038 123.0(8) . . ?
O8 S003 C03M 107.7(7) . . ?
O8 S003 O03Q 118.2(9) . . ?
C013 N006 Ir02 136.8(5) . . ?
C017 N006 Ir02 114.9(5) . . ?
C017 N006 C013 108.3(6) . . ?
C020 N007 Ir02 114.5(5) . . ?
C020 N007 C02C 107.4(7) . . ?
C02C N007 Ir02 138.1(5) . . ?
C00S N008 Ir02 116.2(5) . . ?
C00S N008 C01E 118.8(7) . . ?
C01E N008 Ir02 124.9(5) . . ?
C00U O00A H00A 109.5 . . ?
C01T O00C H00C 122.8 . . ?
C00J N00D Ir02 115.7(5) . . ?
C00J N00D C02H 119.5(7) . . ?
C02H N00D Ir02 124.6(5) . . ?
C46 N5 Ir1 116.5(5) . . ?
C44 N5 Ir1 124.5(5) . . ?
C44 N5 C46 119.0(6) . . ?
C40 N3 Ir1 136.9(5) . . ?
C28 N3 Ir1 115.0(5) . . ?
C28 N3 C40 107.8(6) . . ?
C52 O5 H5 109.5 . . ?
C49 N6 Ir1 124.5(5) . . ?
C47 N6 Ir1 116.6(5) . . ?
C47 N6 C49 119.0(7) . . ?
N00D C00J C00S 116.2(7) . . ?
N00D C00J C026 120.8(7) . . ?
C026 C00J C00S 122.9(7) . . ?
N5 C46 C45 120.6(7) . . ?
N5 C46 C47 115.8(7) . . ?
C45 C46 C47 123.6(7) . . ?
C35 N4 C29 126.0(6) . . ?
C28 N4 C35 107.4(6) . . ?
C28 N4 C29 125.7(7) . . ?
C017 N00M C01B 130.7(6) . . ?
C017 N00M C01P 107.8(6) . . ?
C01P N00M C01B 120.9(6) . . ?
C15 N2 C9 123.6(7) . . ?
C15 N2 C8 107.9(7) . . ?
C8 N2 C9 128.4(8) . . ?
N3 C40 C35 107.7(7) . . ?
C39 C40 N3 133.4(7) . . ?
C39 C40 C35 118.9(7) . . ?
C020 N00P C01K 125.5(7) . . ?
C020 N00P C025 107.2(7) . . ?
C025 N00P C01K 126.9(7) . . ?
C46 C45 H45 120.1 . . ?
C42 C45 C46 119.9(8) . . ?
C42 C45 H45 120.1 . . ?
C00S C00R H00R 120.3 . . ?
C00S C00R C01L 119.4(7) . . ?
C01L C00R H00R 120.3 . . ?
N008 C00S C00J 114.7(7) . . ?
N008 C00S C00R 121.8(7) . . ?
C00R C00S C00J 123.5(7) . . ?
C01E C00T H00T 119.7 . . ?
C01E C00T C01L 120.7(8) . . ?
C01L C00T H00T 119.7 . . ?
O004 C00U O00A 126.0(8) . . ?
O004 C00U C01J 122.3(8) . . ?
O00A C00U C01J 111.7(8) . . ?
N5 C44 H44 118.9 . . ?
N5 C44 C43 122.2(7) . . ?
C43 C44 H44 118.9 . . ?
C02P O00W C03L 117.0(7) . . ?
C014 C00X C017 124.6(7) . . ?
C014 C00X C01A 123.3(7) . . ?
C01A C00X C017 112.1(6) . . ?
N4 C35 C40 106.1(6) . . ?
C36 C35 N4 131.8(8) . . ?
C36 C35 C40 122.1(8) . . ?
C27 C21 Ir1 115.3(5) . . ?
C22 C21 Ir1 128.5(6) . . ?
C22 C21 C27 116.2(7) . . ?
C01B C010 H010 119.6 . . ?
C034 C010 H010 119.6 . . ?
C034 C010 C01B 120.7(9) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 C40 118.9(8) . . ?
C38 C39 H39 120.5 . . ?
C01V C012 Ir02 116.3(6) . . ?
C02U C012 Ir02 128.7(6) . . ?
C02U C012 C01V 114.9(8) . . ?
N006 C013 C018 132.5(8) . . ?
N006 C013 C01P 107.9(6) . . ?
C018 C013 C01P 119.5(7) . . ?
C00X C014 H014 121.0 . . ?
C02P C014 C00X 117.9(8) . . ?
C02P C014 H014 121.0 . . ?
N2 C15 C20 107.0(7) . . ?
C16 C15 N2 131.0(9) . . ?
C16 C15 C20 122.0(9) . . ?
C30 C29 N4 119.6(8) . . ?
C34 C29 N4 119.7(8) . . ?
C34 C29 C30 120.7(8) . . ?
N006 C017 N00M 109.9(7) . . ?
N006 C017 C00X 117.0(7) . . ?
N00M C017 C00X 132.7(7) . . ?
C013 C018 H018 121.6 . . ?
C013 C018 C01R 116.8(8) . . ?
C01R C018 H018 121.6 . . ?
C01R C019 H019 119.4 . . ?
C01W C019 H019 119.4 . . ?
C01W C019 C01R 121.2(8) . . ?
C00X C01A Ir02 115.8(5) . . ?
C030 C01A Ir02 129.3(6) . . ?
C030 C01A C00X 114.9(7) . . ?
C010 C01B N00M 117.1(7) . . ?
C02J C01B N00M 119.8(8) . . ?
C02J C01B C010 122.8(8) . . ?
C01J C01C H01C 119.9 . . ?
C02H C01C H01C 119.9 . . ?
C02H C01C C01J 120.3(8) . . ?
C8 N1 Ir1 115.4(5) . . ?
C8 N1 C20 108.7(7) . . ?
C20 N1 Ir1 135.6(6) . . ?
N008 C01E H01E 119.2 . . ?
C00T C01E N008 121.5(7) . . ?
C00T C01E H01E 119.2 . . ?
C14 C9 N2 116.9(9) . . ?
C10 C9 N2 121.3(9) . . ?
C10 C9 C14 121.7(10) . . ?
C032 O01G C56 120.9(11) . . ?
C032 O01G C55 122.3(12) . . ?
N6 C49 H49 119.1 . . ?
N6 C49 C50 121.9(8) . . ?
C50 C49 H49 119.1 . . ?
O4 C41 O3 127.3(8) . . ?
O4 C41 C42 119.7(8) . . ?
O3 C41 C42 113.0(8) . . ?
C01C C01J C00U 123.6(7) . . ?
C01C C01J C026 117.9(7) . . ?
C026 C01J C00U 118.6(7) . . ?
C01O C01K N00P 119.2(8) . . ?
C036 C01K N00P 118.8(8) . . ?
C036 C01K C01O 122.0(9) . . ?
C00R C01L C01T 118.1(8) . . ?
C00T C01L C00R 117.7(8) . . ?
C00T C01L C01T 124.0(8) . . ?
C2 C1 Ir1 128.0(6) . . ?
C7 C1 Ir1 118.1(6) . . ?
C7 C1 C2 113.9(8) . . ?
C45 C42 C41 118.2(7) . . ?
C45 C42 C43 118.6(7) . . ?
C43 C42 C41 123.2(7) . . ?
C01K C01O H01O 121.0 . . ?
C01K C01O C024 118.0(9) . . ?
C024 C01O H01O 121.0 . . ?
N00M C01P C013 106.2(6) . . ?
C01W C01P N00M 130.5(7) . . ?
C01W C01P C013 123.3(7) . . ?
N2 C8 C7 133.3(8) . . ?
N1 C8 N2 108.8(7) . . ?
N1 C8 C7 117.9(8) . . ?
C018 C01R H01R 118.9 . . ?
C019 C01R C018 122.1(7) . . ?
C019 C01R H01R 118.9 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(8) . . ?
C51 C50 H50 120.1 . . ?
O00C C01T C01L 112.9(9) . . ?
O00G C01T O00C 125.0(8) . . ?
O00G C01T C01L 122.0(8) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(8) . . ?
C3 C2 H2 119.4 . . ?
C012 C01V C020 110.8(7) . . ?
C02R C01V C012 123.8(8) . . ?
C02R C01V C020 125.4(8) . . ?
C019 C01W H01W 121.5 . . ?
C01P C01W C019 117.0(8) . . ?
C01P C01W H01W 121.5 . . ?
C21 C27 C26 123.1(7) . . ?
C21 C27 C28 112.9(7) . . ?
C26 C27 C28 124.0(8) . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 122.9(9) . . ?
C4 C3 H3 118.5 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(8) . . ?
C23 C22 H22 119.0 . . ?
N007 C020 N00P 110.5(7) . . ?
N007 C020 C01V 118.4(7) . . ?
N00P C020 C01V 131.0(8) . . ?
C44 C43 C42 119.6(8) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C47 C48 H48 121.2 . . ?
C47 C48 C51 117.6(7) . . ?
C51 C48 H48 121.2 . . ?
N1 C20 C15 107.6(8) . . ?
C19 C20 C15 121.6(8) . . ?
C19 C20 N1 130.8(8) . . ?
C01O C024 H024 120.1 . . ?
C02D C024 C01O 119.8(9) . . ?
C02D C024 H024 120.1 . . ?
C027 C025 N00P 130.4(8) . . ?
C027 C025 C02C 123.6(8) . . ?
C02C C025 N00P 106.0(7) . . ?
C00J C026 H026 120.0 . . ?
C01J C026 C00J 119.9(8) . . ?
C01J C026 H026 120.0 . . ?
C025 C027 H027 121.5 . . ?
C02S C027 C025 117.1(9) . . ?
C02S C027 H027 121.5 . . ?
N6 C47 C46 114.8(7) . . ?
N6 C47 C48 123.1(7) . . ?
C48 C47 C46 122.1(7) . . ?
C3 C4 O1 119.6(10) . . ?
C3 C4 C6 119.4(9) . . ?
O1 C4 C6 121.0(10) . . ?
C02P C02B H02B 119.8 . . ?
C030 C02B H02B 119.8 . . ?
C030 C02B C02P 120.4(8) . . ?
C025 C02C N007 108.9(7) . . ?
C02L C02C N007 131.8(8) . . ?
C02L C02C C025 119.3(7) . . ?
C024 C02D H02D 119.3 . . ?
C024 C02D C02T 121.4(10) . . ?
C02T C02D H02D 119.3 . . ?
C4 O1 C0 117.0(15) . . ?
C4 O1 C5 116.4(15) . . ?
C4 O1 C53 123(2) . . ?
C02L C02F H02F 119.1 . . ?
C02L C02F C02S 121.9(8) . . ?
C02S C02F H02F 119.1 . . ?
C1 C7 C8 109.8(8) . . ?
C6 C7 C1 124.2(8) . . ?
C6 C7 C8 126.0(8) . . ?
N00D C02H C01C 121.5(8) . . ?
N00D C02H H02H 119.2 . . ?
C01C C02H H02H 119.2 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.7(9) . . ?
C31 C30 H30 120.7 . . ?
C01B C02J H02J 121.1 . . ?
C01B C02J C039 117.8(9) . . ?
C039 C02J H02J 121.1 . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.0(9) . . ?
C02C C02L H02L 121.1 . . ?
C02F C02L C02C 117.8(8) . . ?
C02F C02L H02L 121.1 . . ?
C27 C26 H26 121.0 . . ?
C24 C26 C27 118.0(8) . . ?
C24 C26 H26 121.0 . . ?
C02U C02N H02N 119.7 . . ?
C02U C02N C032 120.7(8) . . ?
C032 C02N H02N 119.7 . . ?
N3 C28 N4 110.9(6) . . ?
N3 C28 C27 117.1(7) . . ?
N4 C28 C27 131.9(7) . . ?
C014 C02P O00W 124.4(8) . . ?
C014 C02P C02B 120.7(8) . . ?
C02B C02P O00W 114.9(7) . . ?
C20 C19 H19 121.8 . . ?
C20 C19 C18 116.4(9) . . ?
C18 C19 H19 121.8 . . ?
C01V C02R H02R 121.0 . . ?
C01V C02R C032 118.1(9) . . ?
C032 C02R H02R 121.0 . . ?
C027 C02S C02F 120.4(8) . . ?
C027 C02S H02S 119.8 . . ?
C02F C02S H02S 119.8 . . ?
C02D C02T H02T 120.9 . . ?
C036 C02T C02D 118.3(9) . . ?
C036 C02T H02T 120.9 . . ?
C012 C02U H02U 118.5 . . ?
C02N C02U C012 123.0(9) . . ?
C02N C02U H02U 118.5 . . ?
C26 C24 C23 120.5(8) . . ?
C26 C24 O2 121.6(11) . . ?
C26 C24 O7 122.2(11) . . ?
C23 C24 O2 114.3(11) . . ?
C23 C24 O7 114.1(10) . . ?
O6 C52 O5 124.2(8) . . ?
O6 C52 C51 122.5(8) . . ?
O5 C52 C51 113.3(7) . . ?
C9 C14 H14 121.4 . . ?
C9 C14 C13 117.2(11) . . ?
C13 C14 H14 121.4 . . ?
C17 C18 C19 121.5(10) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C50 C51 C48 118.6(8) . . ?
C50 C51 C52 123.9(7) . . ?
C48 C51 C52 117.4(7) . . ?
C01A C030 H030 118.7 . . ?
C02B C030 C01A 122.7(8) . . ?
C02B C030 H030 118.7 . . ?
C22 C23 C24 120.3(8) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
O01G C032 C02N 121.0(9) . . ?
O01G C032 C02R 119.7(9) . . ?
C02N C032 C02R 119.3(9) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(11) . . ?
C11 C10 H10 119.9 . . ?
C010 C034 H034 120.9 . . ?
C010 C034 C03B 118.2(10) . . ?
C03B C034 H034 120.9 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(9) . . ?
C32 C31 H31 120.1 . . ?
C01K C036 H036 119.8 . . ?
C02T C036 C01K 120.3(9) . . ?
C02T C036 H036 119.8 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(8) . . ?
C02J C039 H039 120.0 . . ?
C03B C039 C02J 120.1(9) . . ?
C03B C039 H039 120.0 . . ?
C4 C6 C7 118.1(9) . . ?
C4 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C034 C03B H03B 119.8 . . ?
C039 C03B C034 120.4(9) . . ?
C039 C03B H03B 119.8 . . ?
C39 C38 C37 121.7(8) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.3(11) . . ?
C11 C12 H12 120.3 . . ?
C14 C13 H13 119.0 . . ?
C12 C13 C14 121.9(12) . . ?
C12 C13 H13 119.0 . . ?
C35 C36 C37 118.0(9) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C15 C16 H16 121.7 . . ?
C17 C16 C15 116.5(9) . . ?
C17 C16 H16 121.7 . . ?
C25 O2 C24 120.2(14) . . ?
C10 C11 C12 119.5(12) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C29 C34 H34 120.2 . . ?
C29 C34 C33 119.7(9) . . ?
C33 C34 H34 120.2 . . ?
O00W C03L H03A 109.5 . . ?
O00W C03L H03C 109.5 . . ?
O00W C03L H03D 109.5 . . ?
H03A C03L H03C 109.5 . . ?
H03A C03L H03D 109.5 . . ?
H03C C03L H03D 109.5 . . ?
F029 C03M S003 106.7(12) . . ?
F029 C03M F03R 107.9(13) . . ?
F03J C03M S003 117.0(13) . . ?
F03J C03M F029 111.6(17) . . ?
F03J C03M F03R 116.0(18) . . ?
F03R C03M S003 96.3(11) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 119.0(10) . . ?
C32 C33 H33 120.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.1(10) . . ?
C33 C32 H32 119.0 . . ?
O1 C0 H0A 109.5 . . ?
O1 C0 H0B 109.5 . . ?
O1 C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
O01G C56 H56A 109.5 . . ?
O01G C56 H56B 109.5 . . ?
O01G C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O01G C55 H55A 109.5 . . ?
O01G C55 H55B 109.5 . . ?
O01G C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O7 C54 H54A 109.5 . . ?
O7 C54 H54B 109.5 . . ?
O7 C54 H54C 109.5 . . ?
C24 O7 C54 116.4(13) . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C53 H53A 109.5 . . ?
O1 C53 H53B 109.5 . . ?
O1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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 N5 C46 C45 177.9(6) . . . . ?
Ir1 N5 C46 C47 -1.5(8) . . . . ?
Ir1 N5 C44 C43 178.6(6) . . . . ?
Ir1 N3 C40 C35 174.4(6) . . . . ?
Ir1 N3 C40 C39 -5.3(14) . . . . ?
Ir1 N3 C28 N4 -175.6(5) . . . . ?
Ir1 N3 C28 C27 6.5(9) . . . . ?
Ir1 N6 C49 C50 -177.8(6) . . . . ?
Ir1 N6 C47 C46 -0.3(8) . . . . ?
Ir1 N6 C47 C48 178.1(6) . . . . ?
Ir1 C21 C27 C26 -174.5(7) . . . . ?
Ir1 C21 C27 C28 3.5(9) . . . . ?
Ir1 C21 C22 C23 174.2(8) . . . . ?
Ir1 N1 C8 N2 -174.1(5) . . . . ?
Ir1 N1 C8 C7 6.5(10) . . . . ?
Ir1 N1 C20 C15 172.0(6) . . . . ?
Ir1 N1 C20 C19 -9.9(14) . . . . ?
Ir1 C1 C2 C3 176.0(7) . . . . ?
Ir1 C1 C7 C8 2.9(9) . . . . ?
Ir1 C1 C7 C6 -174.7(7) . . . . ?
Ir02 N006 C013 C018 4.9(14) . . . . ?
Ir02 N006 C013 C01P -178.6(6) . . . . ?
Ir02 N006 C017 N00M 177.9(5) . . . . ?
Ir02 N006 C017 C00X -8.9(9) . . . . ?
Ir02 N007 C020 N00P 179.8(5) . . . . ?
Ir02 N007 C020 C01V 2.9(9) . . . . ?
Ir02 N007 C02C C025 -178.7(6) . . . . ?
Ir02 N007 C02C C02L -0.1(14) . . . . ?
Ir02 N008 C00S C00J -2.1(8) . . . . ?
Ir02 N008 C00S C00R 177.9(6) . . . . ?
Ir02 N008 C01E C00T -176.9(6) . . . . ?
Ir02 N00D C00J C00S 5.1(9) . . . . ?
Ir02 N00D C00J C026 -175.9(6) . . . . ?
Ir02 N00D C02H C01C 175.9(6) . . . . ?
Ir02 C012 C01V C020 -8.6(8) . . . . ?
Ir02 C012 C01V C02R 172.5(6) . . . . ?
Ir02 C012 C02U C02N -173.9(6) . . . . ?
Ir02 C01A C030 C02B 179.1(7) . . . . ?
O004 C00U C01J C01C -176.4(8) . . . . ?
O004 C00U C01J C026 1.4(13) . . . . ?
O4 C41 C42 C45 53.0(11) . . . . ?
O4 C41 C42 C43 -129.9(9) . . . . ?
N006 C013 C018 C01R 176.5(8) . . . . ?
N006 C013 C01P N00M 0.7(8) . . . . ?
N006 C013 C01P C01W -177.5(7) . . . . ?
N007 C02C C02L C02F -177.7(8) . . . . ?
O6 C52 C51 C50 176.7(9) . . . . ?
O6 C52 C51 C48 -3.0(13) . . . . ?
O00A C00U C01J C01C 4.5(12) . . . . ?
O00A C00U C01J C026 -177.7(7) . . . . ?
O3 C41 C42 C45 -128.7(8) . . . . ?
O3 C41 C42 C43 48.4(11) . . . . ?
N00D C00J C00S N008 -2.0(10) . . . . ?
N00D C00J C00S C00R 178.0(7) . . . . ?
N00D C00J C026 C01J 0.4(12) . . . . ?
N5 C46 C45 C42 4.5(12) . . . . ?
N5 C46 C47 N6 1.2(10) . . . . ?
N5 C46 C47 C48 -177.2(7) . . . . ?
N5 C44 C43 C42 2.4(12) . . . . ?
N3 C40 C35 N4 -1.9(8) . . . . ?
N3 C40 C35 C36 179.4(8) . . . . ?
N3 C40 C39 C38 179.6(9) . . . . ?
O5 C52 C51 C50 -3.9(13) . . . . ?
O5 C52 C51 C48 176.4(8) . . . . ?
N6 C49 C50 C51 -0.5(13) . . . . ?
C00J N00D C02H C01C -0.1(12) . . . . ?
C46 N5 C44 C43 -0.3(11) . . . . ?
C46 C45 C42 C41 175.0(7) . . . . ?
C46 C45 C42 C43 -2.3(12) . . . . ?
N4 C35 C36 C37 -178.8(8) . . . . ?
N4 C29 C30 C31 -178.2(8) . . . . ?
N4 C29 C34 C33 176.5(10) . . . . ?
N00M C01B C02J C039 -175.1(7) . . . . ?
N00M C01P C01W C019 -176.9(8) . . . . ?
N2 C15 C20 N1 1.2(9) . . . . ?
N2 C15 C20 C19 -177.1(7) . . . . ?
N2 C15 C16 C17 177.6(9) . . . . ?
N2 C9 C14 C13 176.5(8) . . . . ?
N2 C9 C10 C11 -176.5(10) . . . . ?
N2 C8 C7 C1 174.8(8) . . . . ?
N2 C8 C7 C6 -7.7(15) . . . . ?
C40 N3 C28 N4 -1.4(8) . . . . ?
C40 N3 C28 C27 -179.3(7) . . . . ?
C40 C35 C36 C37 -0.5(14) . . . . ?
C40 C39 C38 C37 2.5(14) . . . . ?
N00P C01K C01O C024 -174.4(7) . . . . ?
N00P C01K C036 C02T 174.5(8) . . . . ?
N00P C025 C027 C02S 177.1(8) . . . . ?
N00P C025 C02C N007 0.7(8) . . . . ?
N00P C025 C02C C02L -178.1(7) . . . . ?
C45 C46 C47 N6 -178.2(7) . . . . ?
C45 C46 C47 C48 3.4(12) . . . . ?
C45 C42 C43 C44 -1.1(12) . . . . ?
C00R C01L C01T O00C -175.2(7) . . . . ?
C00R C01L C01T O00G 3.3(13) . . . . ?
C00S N008 C01E C00T -0.3(11) . . . . ?
C00S C00J C026 C01J 179.3(7) . . . . ?
C00S C00R C01L C00T -1.0(12) . . . . ?
C00S C00R C01L C01T -176.4(7) . . . . ?
C00T C01L C01T O00C 9.7(12) . . . . ?
C00T C01L C01T O00G -171.8(8) . . . . ?
C00U C01J C026 C00J -179.4(7) . . . . ?
C44 N5 C46 C45 -3.1(11) . . . . ?
C44 N5 C46 C47 177.5(7) . . . . ?
C00X C014 C02P O00W 180.0(8) . . . . ?
C00X C014 C02P C02B 1.0(12) . . . . ?
C00X C01A C030 C02B -2.3(12) . . . . ?
C35 N4 C29 C30 -86.2(10) . . . . ?
C35 N4 C29 C34 95.0(10) . . . . ?
C35 N4 C28 N3 0.2(9) . . . . ?
C35 N4 C28 C27 177.7(8) . . . . ?
C35 C40 C39 C38 -0.1(12) . . . . ?
C21 C27 C26 C24 -0.9(15) . . . . ?
C21 C27 C28 N3 -6.6(10) . . . . ?
C21 C27 C28 N4 176.1(8) . . . . ?
C21 C22 C23 C24 0.4(16) . . . . ?
C010 C01B C02J C039 -1.5(13) . . . . ?
C010 C034 C03B C039 -0.1(14) . . . . ?
C39 C40 C35 N4 177.9(7) . . . . ?
C39 C40 C35 C36 -0.8(12) . . . . ?
C012 C01V C020 N007 3.6(10) . . . . ?
C012 C01V C020 N00P -172.6(8) . . . . ?
C012 C01V C02R C032 1.8(13) . . . . ?
C013 N006 C017 N00M -1.3(9) . . . . ?
C013 N006 C017 C00X 171.9(7) . . . . ?
C013 C018 C01R C019 -0.7(12) . . . . ?
C013 C01P C01W C019 0.8(12) . . . . ?
C014 C00X C017 N006 -175.2(7) . . . . ?
C014 C00X C017 N00M -3.9(14) . . . . ?
C014 C00X C01A Ir02 -176.9(6) . . . . ?
C014 C00X C01A C030 4.3(12) . . . . ?
C15 N2 C9 C14 -60.0(11) . . . . ?
C15 N2 C9 C10 116.4(11) . . . . ?
C15 N2 C8 N1 0.3(9) . . . . ?
C15 N2 C8 C7 179.5(9) . . . . ?
C15 C20 C19 C18 -1.8(12) . . . . ?
C29 N4 C35 C40 -168.7(7) . . . . ?
C29 N4 C35 C36 9.8(14) . . . . ?
C29 N4 C28 N3 170.1(7) . . . . ?
C29 N4 C28 C27 -12.5(13) . . . . ?
C29 C30 C31 C32 2.5(15) . . . . ?
C29 C34 C33 C32 0.9(19) . . . . ?
C017 N006 C013 C018 -176.2(8) . . . . ?
C017 N006 C013 C01P 0.4(9) . . . . ?
C017 N00M C01B C010 102.4(10) . . . . ?
C017 N00M C01B C02J -83.7(11) . . . . ?
C017 N00M C01P C013 -1.4(8) . . . . ?
C017 N00M C01P C01W 176.5(8) . . . . ?
C017 C00X C014 C02P 173.5(8) . . . . ?
C017 C00X C01A Ir02 5.5(9) . . . . ?
C017 C00X C01A C030 -173.3(7) . . . . ?
C018 C013 C01P N00M 177.7(7) . . . . ?
C018 C013 C01P C01W -0.4(12) . . . . ?
C01A C00X C014 C02P -3.7(12) . . . . ?
C01A C00X C017 N006 2.3(10) . . . . ?
C01A C00X C017 N00M 173.6(8) . . . . ?
C01B N00M C017 N006 -169.1(7) . . . . ?
C01B N00M C017 C00X 19.1(15) . . . . ?
C01B N00M C01P C013 170.5(7) . . . . ?
C01B N00M C01P C01W -11.6(13) . . . . ?
C01B C010 C034 C03B 1.1(13) . . . . ?
C01B C02J C039 C03B 2.5(13) . . . . ?
C01C C01J C026 C00J -1.5(12) . . . . ?
N1 C8 C7 C1 -6.1(10) . . . . ?
N1 C8 C7 C6 171.5(8) . . . . ?
N1 C20 C19 C18 -179.8(8) . . . . ?
C01E N008 C00S C00J -179.0(7) . . . . ?
C01E N008 C00S C00R 1.0(11) . . . . ?
C01E C00T C01L C00R 1.7(12) . . . . ?
C01E C00T C01L C01T 176.7(8) . . . . ?
C9 N2 C15 C20 -177.0(7) . . . . ?
C9 N2 C15 C16 2.1(14) . . . . ?
C9 N2 C8 N1 176.0(8) . . . . ?
C9 N2 C8 C7 -4.7(14) . . . . ?
C9 C14 C13 C12 -2.1(17) . . . . ?
C9 C10 C11 C12 2.4(19) . . . . ?
C49 N6 C47 C46 -179.2(7) . . . . ?
C49 N6 C47 C48 -0.9(11) . . . . ?
C49 C50 C51 C48 -0.3(13) . . . . ?
C49 C50 C51 C52 -180.0(8) . . . . ?
C41 C42 C43 C44 -178.1(8) . . . . ?
C01J C01C C02H N00D -1.0(12) . . . . ?
C01K N00P C020 N007 172.3(7) . . . . ?
C01K N00P C020 C01V -11.3(13) . . . . ?
C01K N00P C025 C027 8.6(13) . . . . ?
C01K N00P C025 C02C -173.3(7) . . . . ?
C01K C01O C024 C02D -2.0(13) . . . . ?
C01L C00R C00S N008 -0.3(12) . . . . ?
C01L C00R C00S C00J 179.7(7) . . . . ?
C01L C00T C01E N008 -1.0(13) . . . . ?
C1 C2 C3 C4 1.8(15) . . . . ?
C1 C7 C6 C4 -4.5(14) . . . . ?
C01O C01K C036 C02T -3.8(13) . . . . ?
C01O C024 C02D C02T 0.0(14) . . . . ?
C01P N00M C017 N006 1.7(9) . . . . ?
C01P N00M C017 C00X -170.0(8) . . . . ?
C01P N00M C01B C010 -67.4(10) . . . . ?
C01P N00M C01B C02J 106.5(9) . . . . ?
C01P C013 C018 C01R 0.3(11) . . . . ?
C8 N2 C15 C20 -0.9(9) . . . . ?
C8 N2 C15 C16 178.1(9) . . . . ?
C8 N2 C9 C14 124.8(9) . . . . ?
C8 N2 C9 C10 -58.8(13) . . . . ?
C8 N1 C20 C15 -1.1(9) . . . . ?
C8 N1 C20 C19 177.1(9) . . . . ?
C8 C7 C6 C4 178.4(9) . . . . ?
C01R C019 C01W C01P -1.1(13) . . . . ?
C2 C1 C7 C8 -178.4(7) . . . . ?
C2 C1 C7 C6 4.0(12) . . . . ?
C2 C3 C4 O1 178.6(9) . . . . ?
C2 C3 C4 C6 -2.0(16) . . . . ?
C01V C012 C02U C02N 2.5(12) . . . . ?
C01V C02R C032 O01G -178.6(8) . . . . ?
C01V C02R C032 C02N 2.8(14) . . . . ?
C01W C019 C01R C018 1.1(13) . . . . ?
C27 C21 C22 C23 -1.7(13) . . . . ?
C27 C26 C24 C23 -0.5(18) . . . . ?
C27 C26 C24 O2 156.8(12) . . . . ?
C27 C26 C24 O7 -159.1(12) . . . . ?
C3 C4 O1 C0 151.7(17) . . . . ?
C3 C4 O1 C5 -173.1(17) . . . . ?
C3 C4 O1 C53 -6(3) . . . . ?
C3 C4 C6 C7 3.2(15) . . . . ?
C22 C21 C27 C26 2.0(13) . . . . ?
C22 C21 C27 C28 180.0(7) . . . . ?
C020 N007 C02C C025 -1.6(9) . . . . ?
C020 N007 C02C C02L 176.9(8) . . . . ?
C020 N00P C01K C01O 85.5(10) . . . . ?
C020 N00P C01K C036 -92.9(10) . . . . ?
C020 N00P C025 C027 -177.7(9) . . . . ?
C020 N00P C025 C02C 0.5(8) . . . . ?
C020 C01V C02R C032 -177.0(8) . . . . ?
C20 C15 C16 C17 -3.5(14) . . . . ?
C20 N1 C8 N2 0.5(9) . . . . ?
C20 N1 C8 C7 -178.9(7) . . . . ?
C20 C19 C18 C17 0.0(14) . . . . ?
C024 C02D C02T C036 0.3(14) . . . . ?
C025 N00P C01K C01O -101.8(9) . . . . ?
C025 N00P C01K C036 79.8(10) . . . . ?
C025 N00P C020 N007 -1.5(9) . . . . ?
C025 N00P C020 C01V 174.9(8) . . . . ?
C025 C027 C02S C02F 0.4(12) . . . . ?
C025 C02C C02L C02F 0.7(11) . . . . ?
C026 C00J C00S N008 179.1(7) . . . . ?
C026 C00J C00S C00R -0.9(12) . . . . ?
C027 C025 C02C N007 179.0(7) . . . . ?
C027 C025 C02C C02L 0.2(12) . . . . ?
C47 N6 C49 C50 1.1(12) . . . . ?
C47 C46 C45 C42 -176.2(7) . . . . ?
C47 C48 C51 C50 0.5(12) . . . . ?
C47 C48 C51 C52 -179.8(7) . . . . ?
C02C N007 C020 N00P 2.0(9) . . . . ?
C02C N007 C020 C01V -175.0(6) . . . . ?
C02C C025 C027 C02S -0.8(13) . . . . ?
C02D C02T C036 C01K 1.6(14) . . . . ?
O1 C4 C6 C7 -177.5(9) . . . . ?
C7 C1 C2 C3 -2.6(12) . . . . ?
C02H N00D C00J C00S -178.6(7) . . . . ?
C02H N00D C00J C026 0.4(11) . . . . ?
C02H C01C C01J C00U 179.6(7) . . . . ?
C02H C01C C01J C026 1.8(12) . . . . ?
C30 C29 C34 C33 -2.3(15) . . . . ?
C30 C31 C32 C33 -4.0(19) . . . . ?
C02J C039 C03B C034 -1.7(14) . . . . ?
C02L C02F C02S C027 0.5(13) . . . . ?
C26 C27 C28 N3 171.4(8) . . . . ?
C26 C27 C28 N4 -6.0(14) . . . . ?
C26 C24 C23 C22 0.8(18) . . . . ?
C26 C24 O2 C25 1(3) . . . . ?
C26 C24 O7 C54 -12(2) . . . . ?
C28 N3 C40 C35 2.1(8) . . . . ?
C28 N3 C40 C39 -177.7(9) . . . . ?
C28 N4 C35 C40 1.1(8) . . . . ?
C28 N4 C35 C36 179.6(9) . . . . ?
C28 N4 C29 C30 105.8(9) . . . . ?
C28 N4 C29 C34 -73.0(11) . . . . ?
C28 C27 C26 C24 -178.7(10) . . . . ?
C02P C02B C030 C01A 0.0(14) . . . . ?
C02R C01V C020 N007 -177.5(8) . . . . ?
C02R C01V C020 N00P 6.3(14) . . . . ?
C02S C02F C02L C02C -1.1(12) . . . . ?
C02U C012 C01V C020 174.6(7) . . . . ?
C02U C012 C01V C02R -4.4(11) . . . . ?
C02U C02N C032 O01G 176.8(8) . . . . ?
C02U C02N C032 C02R -4.6(14) . . . . ?
C14 C9 C10 C11 -0.3(17) . . . . ?
C18 C17 C16 C15 1.6(16) . . . . ?
C51 C48 C47 N6 0.1(11) . . . . ?
C51 C48 C47 C46 178.4(7) . . . . ?
C030 C02B C02P O00W -178.3(8) . . . . ?
C030 C02B C02P C014 0.8(14) . . . . ?
C23 C24 O2 C25 159.6(16) . . . . ?
C23 C24 O7 C54 -172.2(15) . . . . ?
C032 C02N C02U C012 1.9(14) . . . . ?
C10 C9 C14 C13 0.1(15) . . . . ?
C034 C010 C01B N00M 173.5(7) . . . . ?
C034 C010 C01B C02J -0.3(13) . . . . ?
C036 C01K C01O C024 4.0(13) . . . . ?
O038 S003 C03M F029 178.1(11) . . . . ?
O038 S003 C03M F03J -56.1(18) . . . . ?
O038 S003 C03M F03R 67.3(10) . . . . ?
C6 C4 O1 C0 -28(2) . . . . ?
C6 C4 O1 C5 8(2) . . . . ?
C6 C4 O1 C53 174(3) . . . . ?
C38 C37 C36 C35 2.8(15) . . . . ?
C13 C12 C11 C10 -4.3(19) . . . . ?
C36 C37 C38 C39 -3.8(15) . . . . ?
C16 C15 C20 N1 -177.9(8) . . . . ?
C16 C15 C20 C19 3.7(13) . . . . ?
C16 C17 C18 C19 0.1(17) . . . . ?
O2 C24 C23 C22 -158.1(12) . . . . ?
C11 C12 C13 C14 4.2(19) . . . . ?
C34 C29 C30 C31 0.6(13) . . . . ?
C34 C33 C32 C31 2(2) . . . . ?
C03L O00W C02P C014 6.4(13) . . . . ?
C03L O00W C02P C02B -174.6(8) . . . . ?
O03Q S003 C03M F029 -72.8(12) . . . . ?
O03Q S003 C03M F03J 52.9(19) . . . . ?
O03Q S003 C03M F03R 176.4(10) . . . . ?
C56 O01G C032 C02N -175.5(14) . . . . ?
C56 O01G C032 C02R 6.0(18) . . . . ?
O8 S003 C03M F029 51.5(14) . . . . ?
O8 S003 C03M F03J 177.3(17) . . . . ?
O8 S003 C03M F03R -59.3(12) . . . . ?
C55 O01G C032 C02N -39.5(18) . . . . ?
C55 O01G C032 C02R 141.9(14) . . . . ?
O7 C24 C23 C22 161.0(12) . . . . ?

_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 0.500 367.6 90.3 ?
2 0.354 0.868 0.139 34.9 6.9 ?
3 0.646 0.132 0.861 34.9 6.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_me3
_database_code_depnum_ccdc_archive 'CCDC 2291028'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H39 Cl2 Ir N4 O6'
_chemical_formula_sum            'C57 H39 Cl2 Ir N4 O6'
_chemical_formula_weight         1139.02
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.7388(5)
_cell_length_b                   12.7766(5)
_cell_length_c                   28.3069(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4968.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0768 before and 0.0461 after correction.
The Ratio of minimum to maximum transmission is 0.8381.
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    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                4044
_reflns_number_total             5089
_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 V8.40A (Bruker, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.894
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.063
_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)+(0.0192P)²+8.1298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C20(H20), C15(H15), C5(H5), C13(H13), C17(H17), C26(H26),
 C16(H16), C18(H18), C9(H9), C23(H23), C24(H24), C25(H25), C11(H11), C12(H12),
 C10(H10)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.500000 0.57188(2) 0.250000 0.02092(5) Uani 1 2 d S T P . .
Cl02 Cl 0.38210(7) 0.26054(7) 0.07594(3) 0.0468(2) Uani 1 1 d . . . . .
O1 O 0.54733(14) 0.69179(15) 0.29781(7) 0.0250(4) Uani 1 1 d . . . . .
O3 O 0.61015(19) 0.9315(2) 0.49170(8) 0.0484(6) Uani 1 1 d . . . . .
N2 N 0.71209(17) 0.4754(2) 0.15663(8) 0.0271(5) Uani 1 1 d . . . . .
N1 N 0.62534(16) 0.55843(18) 0.21149(8) 0.0225(5) Uani 1 1 d . . . . .
C2 C 0.3657(2) 0.4232(2) 0.19595(11) 0.0284(6) Uani 1 1 d . . . . .
H2 H 0.316199 0.439388 0.218204 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3434(2) 0.3589(2) 0.15804(11) 0.0306(7) Uani 1 1 d . . . . .
H3 H 0.279273 0.332392 0.154316 0.037 Uiso 1 1 calc R U . . .
C1 C 0.4591(2) 0.4649(2) 0.20246(10) 0.0226(6) Uani 1 1 d . . . . .
C22 C 0.5781(2) 0.8601(2) 0.32802(10) 0.0260(6) Uani 1 1 d . . . . .
C20 C 0.500000 0.8386(3) 0.250000 0.0253(8) Uani 1 2 d S T P . .
H20 H 0.500000 0.912997 0.250001 0.030 Uiso 1 2 calc R U P . .
C19 C 0.7199(2) 0.5967(2) 0.21359(10) 0.0237(6) Uani 1 1 d . . . . .
O2 O 0.5675(3) 0.7694(2) 0.47167(9) 0.0724(9) Uani 1 1 d . . . . .
C4 C 0.4146(2) 0.3337(2) 0.12583(11) 0.0310(7) Uani 1 1 d . . . . .
C8 C 0.7438(2) 0.4015(2) 0.12122(10) 0.0298(7) Uani 1 1 d . . . . .
C15 C 0.8728(2) 0.5664(2) 0.17131(10) 0.0301(7) Uani 1 1 d . . . . .
H15 H 0.909530 0.530113 0.148092 0.036 Uiso 1 1 calc R U . . .
C14 C 0.7748(2) 0.5450(2) 0.17911(10) 0.0254(6) Uani 1 1 d . . . . .
C5 C 0.5089(2) 0.3693(2) 0.13048(11) 0.0307(7) Uani 1 1 d . . . . .
H5 H 0.557695 0.349739 0.108384 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7965(2) 0.3159(3) 0.13563(12) 0.0385(8) Uani 1 1 d . . . . .
H13 H 0.808715 0.304460 0.168252 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5309(2) 0.4350(2) 0.16866(10) 0.0254(6) Uani 1 1 d . . . . .
C17 C 0.8597(2) 0.6952(2) 0.23385(11) 0.0307(7) Uani 1 1 d . . . . .
H17 H 0.890732 0.747669 0.252258 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5399(2) 0.7894(2) 0.28983(10) 0.0253(6) Uani 1 1 d . . . . .
C26 C 0.5755(2) 0.8259(2) 0.37461(10) 0.0301(7) Uani 1 1 d . . . . .
H26 H 0.553503 0.757152 0.381696 0.036 Uiso 1 1 calc R U . . .
C16 C 0.9133(2) 0.6430(2) 0.19908(11) 0.0324(7) Uani 1 1 d . . . . .
H16 H 0.979670 0.661086 0.194524 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7629(2) 0.6724(2) 0.24215(10) 0.0273(6) Uani 1 1 d . . . . .
H18 H 0.727203 0.706896 0.266302 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7239(3) 0.4193(3) 0.07419(12) 0.0464(9) Uani 1 1 d . . . . .
H9 H 0.686981 0.478553 0.064713 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6143(2) 0.9600(2) 0.31806(11) 0.0288(7) Uani 1 1 d . . . . .
H23 H 0.616353 0.984160 0.286335 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6052(2) 0.8921(3) 0.41090(11) 0.0331(7) Uani 1 1 d . . . . .
C24 C 0.6473(2) 1.0239(3) 0.35429(11) 0.0355(7) Uani 1 1 d . . . . .
H24 H 0.674022 1.090653 0.347161 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5908(3) 0.9067(4) 0.54065(12) 0.0547(11) Uani 1 1 d . . . . .
H29A H 0.526864 0.873201 0.543286 0.082 Uiso 1 1 calc R U . . .
H29B H 0.591404 0.971172 0.559398 0.082 Uiso 1 1 calc R U . . .
H29C H 0.641038 0.858910 0.552441 0.082 Uiso 1 1 calc R U . . .
C7 C 0.6227(2) 0.4867(2) 0.17722(10) 0.0248(6) Uani 1 1 d . . . . .
C25 C 0.6415(2) 0.9912(3) 0.40046(11) 0.0354(7) Uani 1 1 d . . . . .
H25 H 0.662140 1.036209 0.425223 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8133(3) 0.2633(3) 0.05493(15) 0.0582(11) Uani 1 1 d . . . . .
H11 H 0.837974 0.215974 0.031990 0.070 Uiso 1 1 calc R U . . .
C28 C 0.5928(3) 0.8553(3) 0.46050(12) 0.0408(8) Uani 1 1 d . . . . .
C12 C 0.8316(3) 0.2463(3) 0.10215(14) 0.0494(10) Uani 1 1 d . . . . .
H12 H 0.868268 0.186937 0.111764 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7593(3) 0.3485(4) 0.04078(13) 0.0609(12) Uani 1 1 d . . . . .
H10 H 0.746080 0.359187 0.008191 0.073 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 O1 2.1452(19) 3_655 ?
Ir1 O1 2.1452(19) . ?
Ir1 N1 2.045(2) . ?
Ir1 N1 2.045(2) 3_655 ?
Ir1 C1 1.998(3) . ?
Ir1 C1 1.998(3) 3_655 ?
Cl02 C4 1.752(3) . ?
O1 C21 1.271(3) . ?
O3 C29 1.446(4) . ?
O3 C28 1.335(4) . ?
N2 C8 1.445(4) . ?
N2 C14 1.393(4) . ?
N2 C7 1.368(4) . ?
N1 C19 1.389(3) . ?
N1 C7 1.335(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C2 C1 1.402(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(4) . ?
C1 C6 1.427(4) . ?
C22 C21 1.504(4) . ?
C22 C26 1.390(4) . ?
C22 C23 1.398(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(3) . ?
C20 C21 1.403(3) 3_655 ?
C19 C14 1.399(4) . ?
C19 C18 1.392(4) . ?
O2 C28 1.194(4) . ?
C4 C5 1.380(4) . ?
C8 C13 1.373(5) . ?
C8 C9 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(4) . ?
C15 C16 1.373(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(5) . ?
C6 C7 1.443(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.398(4) . ?
C17 C18 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(4) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.396(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C27 C25 1.393(5) . ?
C27 C28 1.491(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C25 H25 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.378(6) . ?
C11 C10 1.377(6) . ?
C12 H12 0.9500 . ?
C10 H10 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
O1 Ir1 O1 88.85(10) . 3_655 ?
N1 Ir1 O1 98.11(8) . . ?
N1 Ir1 O1 88.79(8) 3_655 . ?
N1 Ir1 O1 98.11(8) 3_655 3_655 ?
N1 Ir1 O1 88.80(8) . 3_655 ?
N1 Ir1 N1 170.36(13) . 3_655 ?
C1 Ir1 O1 88.75(9) 3_655 . ?
C1 Ir1 O1 176.76(10) 3_655 3_655 ?
C1 Ir1 O1 88.75(9) . 3_655 ?
C1 Ir1 O1 176.76(10) . . ?
C1 Ir1 N1 79.66(10) 3_655 3_655 ?
C1 Ir1 N1 93.71(10) . 3_655 ?
C1 Ir1 N1 79.66(10) . . ?
C1 Ir1 N1 93.70(10) 3_655 . ?
C1 Ir1 C1 93.72(15) 3_655 . ?
C21 O1 Ir1 124.32(18) . . ?
C28 O3 C29 116.2(3) . . ?
C14 N2 C8 123.2(2) . . ?
C7 N2 C8 129.5(2) . . ?
C7 N2 C14 107.1(2) . . ?
C19 N1 Ir1 137.32(19) . . ?
C7 N1 Ir1 114.94(18) . . ?
C7 N1 C19 107.3(2) . . ?
C3 C2 H2 119.0 . . ?
C3 C2 C1 122.0(3) . . ?
C1 C2 H2 119.0 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C1 Ir1 127.3(2) . . ?
C2 C1 C6 116.3(3) . . ?
C6 C1 Ir1 116.1(2) . . ?
C26 C22 C21 118.9(3) . . ?
C26 C22 C23 119.2(3) . . ?
C23 C22 C21 121.9(3) . . ?
C21 C20 H20 116.7 . . ?
C21 C20 H20 116.7 3_655 . ?
C21 C20 C21 126.7(4) . 3_655 ?
N1 C19 C14 108.0(2) . . ?
N1 C19 C18 131.8(3) . . ?
C18 C19 C14 120.3(3) . . ?
C3 C4 Cl02 118.6(2) . . ?
C3 C4 C5 121.8(3) . . ?
C5 C4 Cl02 119.5(2) . . ?
C13 C8 N2 118.3(3) . . ?
C13 C8 C9 121.6(3) . . ?
C9 C8 N2 120.1(3) . . ?
C14 C15 H15 121.9 . . ?
C16 C15 H15 121.9 . . ?
C16 C15 C14 116.2(3) . . ?
N2 C14 C19 106.6(2) . . ?
C15 C14 N2 130.7(3) . . ?
C15 C14 C19 122.7(3) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.3(3) . . ?
C6 C5 H5 120.9 . . ?
C8 C13 H13 120.3 . . ?
C8 C13 C12 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C1 C6 C7 111.7(3) . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 C7 126.3(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.7(3) . . ?
O1 C21 C22 115.7(3) . . ?
O1 C21 C20 127.9(3) . . ?
C20 C21 C22 116.4(3) . . ?
C22 C26 H26 120.0 . . ?
C22 C26 C27 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C15 C16 C17 122.0(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C19 C18 H18 121.4 . . ?
C17 C18 C19 117.2(3) . . ?
C17 C18 H18 121.4 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C26 C27 C25 120.1(3) . . ?
C26 C27 C28 118.0(3) . . ?
C25 C27 C28 121.9(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C7 C6 131.7(3) . . ?
N1 C7 N2 110.9(2) . . ?
N1 C7 C6 117.4(2) . . ?
C27 C25 H25 120.0 . . ?
C24 C25 C27 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
O3 C28 C27 111.9(3) . . ?
O2 C28 O3 123.1(3) . . ?
O2 C28 C27 124.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C21 C22 -179.71(17) . . . . ?
Ir1 O1 C21 C20 0.6(4) . . . . ?
Ir1 N1 C19 C14 172.0(2) . . . . ?
Ir1 N1 C19 C18 -8.6(5) . . . . ?
Ir1 N1 C7 N2 -173.72(18) . . . . ?
Ir1 N1 C7 C6 5.5(3) . . . . ?
Ir1 C1 C6 C5 -173.2(2) . . . . ?
Ir1 C1 C6 C7 2.5(3) . . . . ?
Cl02 C4 C5 C6 174.7(2) . . . . ?
N2 C8 C13 C12 -177.1(3) . . . . ?
N2 C8 C9 C10 177.3(3) . . . . ?
N1 C19 C14 N2 -0.2(3) . . . . ?
N1 C19 C14 C15 178.9(3) . . . . ?
N1 C19 C18 C17 -177.6(3) . . . . ?
C2 C3 C4 Cl02 -175.3(2) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C1 C6 C7 176.9(2) . . . . ?
C3 C2 C1 Ir1 171.9(2) . . . . ?
C3 C2 C1 C6 -1.9(4) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C6 C7 N2 173.8(3) . . . . ?
C1 C6 C7 N1 -5.2(4) . . . . ?
C22 C26 C27 C25 -2.7(5) . . . . ?
C22 C26 C27 C28 174.6(3) . . . . ?
C22 C23 C24 C25 -2.3(5) . . . . ?
C19 N1 C7 N2 0.3(3) . . . . ?
C19 N1 C7 C6 179.6(2) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C4 C5 C6 C7 -174.6(3) . . . . ?
C8 N2 C14 C19 -174.9(3) . . . . ?
C8 N2 C14 C15 6.1(5) . . . . ?
C8 N2 C7 N1 174.4(3) . . . . ?
C8 N2 C7 C6 -4.6(5) . . . . ?
C8 C13 C12 C11 -0.2(5) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C14 N2 C8 C13 73.2(4) . . . . ?
C14 N2 C8 C9 -104.7(4) . . . . ?
C14 N2 C7 N1 -0.5(3) . . . . ?
C14 N2 C7 C6 -179.6(3) . . . . ?
C14 C19 C18 C17 1.7(4) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C5 C6 C7 N2 -10.8(5) . . . . ?
C5 C6 C7 N1 170.2(3) . . . . ?
C13 C8 C9 C10 -0.5(5) . . . . ?
C21 C22 C26 C27 -176.2(3) . . . . ?
C21 C22 C23 C24 178.7(3) . . . . ?
C21 C20 C21 O1 -0.4(2) 3_655 . . . ?
C21 C20 C21 C22 180.0(3) 3_655 . . . ?
C26 C22 C21 O1 -29.7(4) . . . . ?
C26 C22 C21 C20 150.0(2) . . . . ?
C26 C22 C23 C24 0.1(4) . . . . ?
C26 C27 C25 C24 0.5(5) . . . . ?
C26 C27 C28 O3 -170.6(3) . . . . ?
C26 C27 C28 O2 7.2(6) . . . . ?
C16 C15 C14 N2 178.0(3) . . . . ?
C16 C15 C14 C19 -0.9(4) . . . . ?
C16 C17 C18 C19 -1.5(4) . . . . ?
C18 C19 C14 N2 -179.7(2) . . . . ?
C18 C19 C14 C15 -0.6(4) . . . . ?
C18 C17 C16 C15 0.0(5) . . . . ?
C9 C8 C13 C12 0.8(5) . . . . ?
C23 C22 C21 O1 151.6(3) . . . . ?
C23 C22 C21 C20 -28.7(4) . . . . ?
C23 C22 C26 C27 2.5(4) . . . . ?
C23 C24 C25 C27 2.1(5) . . . . ?
C29 O3 C28 O2 -3.8(6) . . . . ?
C29 O3 C28 C27 174.2(3) . . . . ?
C7 N2 C8 C13 -101.0(4) . . . . ?
C7 N2 C8 C9 81.1(4) . . . . ?
C7 N2 C14 C19 0.4(3) . . . . ?
C7 N2 C14 C15 -178.6(3) . . . . ?
C7 N1 C19 C14 -0.1(3) . . . . ?
C7 N1 C19 C18 179.3(3) . . . . ?
C25 C27 C28 O3 6.7(5) . . . . ?
C25 C27 C28 O2 -175.4(4) . . . . ?
C28 C27 C25 C24 -176.8(3) . . . . ?
C12 C11 C10 C9 1.0(6) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 155.9 48.9 '1.1 CH2Cl2'
2 0.000 0.000 0.500 155.9 48.9 '1.1 CH2Cl2'
3 0.500 0.500 0.500 155.9 48.9 '1.1 CH2Cl2'
4 0.500 0.500 0.000 155.9 48.9 '1.1 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_a
_database_code_depnum_ccdc_archive 'CCDC 2291034'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H41 Ir N4 O6 S2'
_chemical_formula_sum            'C61 H41 Ir N4 O6 S2'
_chemical_formula_weight         1182.30
_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                   12.7102(7)
_cell_length_b                   14.9577(8)
_cell_length_c                   15.6155(8)
_cell_angle_alpha                115.4936(19)
_cell_angle_beta                 104.484(2)
_cell_angle_gamma                100.722(2)
_cell_volume                     2443.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.859
_cell_measurement_theta_min      2.579
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.8716.
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    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20708
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8079
_reflns_number_total             10066
_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 V8.40A (Bruker, 2019)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         10066
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.023
_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)+(0.0332P)²+0.6876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C45B \\sim N4-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C45B \\sim C50B \\sim C49B \\sim C48B \\sim C47B \\sim C46B \\sim C33 \\sim C32
\\sim C31 \\sim C36 \\sim C35 \\sim C34: within 2A with sigma of 0.025 and
sigma for terminal atoms of 0.05 within 2A
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C32) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C61) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C86) = Uanis(C50) = Uanis(C82) = Uanis(C83)
Uanis(C31) = Uanis(C36) = Uanis(C35) = Uanis(C34) = Uanis(C33) = Uanis(C32)
Uanis(C45B) = Uanis(C46B) = Uanis(C47B) = Uanis(C48B) = Uanis(C49B) =
Uanis(C50B)
4. Others
 Fixed Sof: C45B(0.5) C50B(0.5) H50B(0.5) C49B(0.5) H49B(0.5) C48B(0.5)
 H48B(0.5) C47B(0.5) H47B(0.5) C46B(0.5) H46B(0.5) C50(0.6) C86(0.4) H86(0.4)
 C85(0.4) C84(0.4) H84(0.4) C83(0.4) H83(0.4) C82(0.4) H82(0.4) C62(0.4)
 C49(0.6) H49(0.6) C45(0.6) C46(0.6) H46(0.6) C47(0.6) H47(0.6) C48(0.6)
 H48(0.6) O1(0.6) O2(0.6) C44(0.6) C43(0.6) H43A(0.6) H43B(0.6) H43C(0.6)
 O7(0.4) O8(0.4) C87(0.4) C63(0.4) H63A(0.4) H63B(0.4) H63C(0.4) C33(0.5)
 H33(0.5) C32(0.5) H32(0.5) C31(0.5) C36(0.5) H36(0.5) C35(0.5) H35(0.5)
 C34(0.5) H34(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C20(H20), C19(H19), C18(H18), C17(H17),
 C15(H15), C14(H14), C13(H13), C12(H12), C11(H11), C24(H24), C25(H25), C26(H26),
  C27(H27), C41(H41), C40(H40), C39(H39), C38(H38), C50B(H50B), C49B(H49B),
 C48B(H48B), C47B(H47B), C46B(H46B), C52(H52), C55(H55), C56(H56), C58(H58),
 C57(H57), C86(H86), C84(H84), C83(H83), C82(H82), C49(H49), C46(H46), C47(H47),
  C48(H48), C33(H33), C32(H32), C36(H36), C35(H35), C34(H34)
5.b Fitted hexagon refined as free rotating group:
 C45B(C50B,C49B,C48B,C47B,C46B), C86(C85,C84,C83,C82,C62), C33(C32,C31,C36,C35,
 C34)
5.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C43(H43A,H43B,H43C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.66335(2) 0.34462(2) 0.17007(2) 0.01965(7) Uani 1 1 d . . . . .
S1 S 0.51684(12) 0.01775(10) -0.10560(10) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.7779(4) 0.2748(3) 0.1269(3) 0.0224(10) Uani 1 1 d . . . . .
N2 N 0.8146(4) 0.1434(3) 0.0121(3) 0.0256(10) Uani 1 1 d . . . . .
C9 C 0.7314(5) 0.1797(4) 0.0423(4) 0.0204(11) Uani 1 1 d . . . . .
C8 C 0.6087(5) 0.1404(4) -0.0025(4) 0.0227(12) Uani 1 1 d . . . . .
C1 C 0.5559(4) 0.2100(4) 0.0444(4) 0.0195(11) Uani 1 1 d . . . . .
C2 C 0.4334(4) 0.1623(4) -0.0104(3) 0.0180(11) Uani 1 1 d . . . . .
C3 C 0.3458(5) 0.2069(4) 0.0043(4) 0.0238(12) Uani 1 1 d . . . . .
H3 H 0.365320 0.277166 0.057301 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2326(5) 0.1479(4) -0.0585(4) 0.0277(13) Uani 1 1 d . . . . .
H4 H 0.174483 0.178898 -0.049682 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2011(5) 0.0431(5) -0.1352(4) 0.0321(14) Uani 1 1 d . . . . .
H5 H 0.121890 0.003049 -0.175632 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2844(5) -0.0026(4) -0.1525(4) 0.0301(13) Uani 1 1 d . . . . .
H6 H 0.263329 -0.073621 -0.204481 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3995(5) 0.0578(4) -0.0923(4) 0.0250(12) Uani 1 1 d . . . . .
C21 C 0.8964(5) 0.3032(4) 0.1529(4) 0.0229(12) Uani 1 1 d . . . . .
C20 C 0.9840(5) 0.3958(4) 0.2300(4) 0.0275(13) Uani 1 1 d . . . . .
H20 H 0.968454 0.453083 0.276712 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0961(5) 0.4002(5) 0.2352(4) 0.0342(14) Uani 1 1 d . . . . .
H19 H 1.158585 0.462231 0.286685 0.041 Uiso 1 1 calc R U . . .
C18 C 1.1190(5) 0.3161(5) 0.1670(5) 0.0347(15) Uani 1 1 d . . . . .
H18 H 1.196841 0.321228 0.174888 0.042 Uiso 1 1 calc R U . . .
C17 C 1.0320(5) 0.2260(5) 0.0886(4) 0.0296(13) Uani 1 1 d . . . . .
H17 H 1.047666 0.169657 0.040716 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9215(5) 0.2212(4) 0.0827(4) 0.0258(12) Uani 1 1 d . . . . .
C10 C 0.7984(5) 0.0615(4) -0.0869(4) 0.0282(13) Uani 1 1 d . . . . .
C15 C 0.7748(6) -0.0408(5) -0.1097(5) 0.0418(16) Uani 1 1 d . . . . .
H15 H 0.767198 -0.058942 -0.059687 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7619(7) -0.1179(5) -0.2051(5) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.745232 -0.189010 -0.220733 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7732(6) -0.0920(5) -0.2779(5) 0.0521(19) Uani 1 1 d . . . . .
H13 H 0.767698 -0.144826 -0.342352 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7923(7) 0.0087(6) -0.2578(6) 0.067(2) Uani 1 1 d . U . . .
H12 H 0.795852 0.025927 -0.309119 0.081 Uiso 1 1 calc R U . . .
C11 C 0.8065(7) 0.0865(5) -0.1610(5) 0.062(2) Uani 1 1 d . U . . .
H11 H 0.821933 0.157360 -0.145866 0.074 Uiso 1 1 calc R U . . .
S2 S 0.65398(15) 0.60201(11) 0.09505(12) 0.0388(4) Uani 1 1 d . . . . .
N3 N 0.5539(4) 0.4247(3) 0.2139(3) 0.0264(10) Uani 1 1 d . . . . .
N4 N 0.5237(4) 0.5778(3) 0.2598(4) 0.0344(12) Uani 1 1 d D . . . .
C30 C 0.5692(5) 0.5098(4) 0.2023(4) 0.0285(13) Uani 1 1 d . . . . .
C29 C 0.6299(5) 0.5129(4) 0.1387(4) 0.0286(13) Uani 1 1 d . . . . .
C22 C 0.6717(5) 0.4302(4) 0.1016(4) 0.0272(13) Uani 1 1 d . . . . .
C23 C 0.7279(5) 0.4404(4) 0.0352(4) 0.0294(13) Uani 1 1 d . . . . .
C24 C 0.7823(5) 0.3755(5) -0.0188(4) 0.0348(14) Uani 1 1 d . . . . .
H24 H 0.784928 0.314732 -0.013917 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8313(6) 0.3990(5) -0.0781(5) 0.0478(18) Uani 1 1 d . . . . .
H25 H 0.867803 0.354352 -0.114359 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8286(7) 0.4886(5) -0.0864(5) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.864311 0.504436 -0.127214 0.068 Uiso 1 1 calc R U . . .
C27 C 0.7746(6) 0.5534(5) -0.0359(5) 0.0482(18) Uani 1 1 d . . . . .
H27 H 0.771463 0.613220 -0.042465 0.058 Uiso 1 1 calc R U . . .
C28 C 0.7245(5) 0.5298(4) 0.0252(4) 0.0361(15) Uani 1 1 d . . . . .
C42 C 0.4947(5) 0.4367(4) 0.2789(4) 0.0276(13) Uani 1 1 d . . . . .
C41 C 0.4541(4) 0.3714(5) 0.3133(4) 0.0304(13) Uani 1 1 d . . . . .
H41 H 0.464965 0.305089 0.291870 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3976(5) 0.4049(5) 0.3793(4) 0.0379(15) Uani 1 1 d . . . . .
H40 H 0.369857 0.361774 0.404595 0.046 Uiso 1 1 calc R U . . .
C39 C 0.3806(5) 0.5022(5) 0.4096(4) 0.0411(16) Uani 1 1 d . . . . .
H39 H 0.341040 0.523339 0.455072 0.049 Uiso 1 1 calc R U . . .
C38 C 0.4191(5) 0.5678(5) 0.3758(4) 0.0423(16) Uani 1 1 d . . . . .
H38 H 0.407372 0.633715 0.397014 0.051 Uiso 1 1 calc R U . . .
C37 C 0.4756(5) 0.5336(5) 0.3095(4) 0.0344(14) Uani 1 1 d . . . . .
C45B C 0.5356(10) 0.6808(5) 0.2822(8) 0.0577(16) Uani 0.5 1 d DG U P A 2
C50B C 0.4880(10) 0.6979(7) 0.2026(6) 0.0577(16) Uani 0.5 1 d G U P A 2
H50B H 0.447903 0.640057 0.135009 0.069 Uiso 0.5 1 calc R U P A 2
C49B C 0.4990(10) 0.7996(8) 0.2218(6) 0.0577(16) Uani 0.5 1 d G U P A 2
H49B H 0.466485 0.811363 0.167454 0.069 Uiso 0.5 1 calc R U P A 2
C48B C 0.5577(10) 0.8843(6) 0.3207(7) 0.0577(16) Uani 0.5 1 d G U P A 2
H48B H 0.565196 0.953816 0.333877 0.069 Uiso 0.5 1 calc R U P A 2
C47B C 0.6053(9) 0.8671(6) 0.4003(6) 0.0577(16) Uani 0.5 1 d G U P A 2
H47B H 0.645327 0.924964 0.467856 0.069 Uiso 0.5 1 calc R U P A 2
C46B C 0.5942(9) 0.7654(7) 0.3810(7) 0.0577(16) Uani 0.5 1 d G U P A 2
H46B H 0.626747 0.753658 0.435413 0.069 Uiso 0.5 1 calc R U P A 2
O6 O 0.7882(3) 0.4830(3) 0.2989(3) 0.0275(9) Uani 1 1 d . . . . .
O5 O 0.6614(3) 0.2759(3) 0.2661(3) 0.0219(8) Uani 1 1 d . . . . .
O3 O 0.8297(4) 0.2103(3) 0.6983(3) 0.0515(13) Uani 1 1 d . . . . .
O4 O 0.9350(4) 0.3416(4) 0.6885(4) 0.0663(15) Uani 1 1 d . U . . .
C51 C 0.8176(4) 0.5035(4) 0.3911(4) 0.0225(11) Uani 1 1 d . . . . .
C52 C 0.7884(5) 0.4315(4) 0.4232(4) 0.0253(12) Uani 1 1 d . . . . .
H52 H 0.821595 0.456736 0.494454 0.030 Uiso 1 1 calc R U . . .
C53 C 0.7152(4) 0.3257(4) 0.3615(4) 0.0214(11) Uani 1 1 d . . . . .
C61 C 1.0301(7) 0.3702(7) 0.7802(6) 0.080(3) Uani 1 1 d . U . . .
H61A H 1.039077 0.306228 0.779567 0.119 Uiso 1 1 calc R U . . .
H61B H 1.013952 0.412152 0.840587 0.119 Uiso 1 1 calc R U . . .
H61C H 1.101361 0.411356 0.782387 0.119 Uiso 1 1 calc R U . . .
C54 C 0.6940(5) 0.2669(4) 0.4164(4) 0.0234(12) Uani 1 1 d . . . . .
C55 C 0.5868(5) 0.1912(4) 0.3788(4) 0.0252(12) Uani 1 1 d . . . . .
H55 H 0.529947 0.174231 0.316436 0.030 Uiso 1 1 calc R U . . .
C56 C 0.5615(5) 0.1399(4) 0.4312(4) 0.0304(13) Uani 1 1 d . . . . .
H56 H 0.487738 0.088806 0.405054 0.037 Uiso 1 1 calc R U . . .
C58 C 0.6455(5) 0.1641(4) 0.5224(4) 0.0319(14) Uani 1 1 d . . . . .
H58 H 0.628783 0.130212 0.559086 0.038 Uiso 1 1 calc R U . . .
C59 C 0.7523(5) 0.2370(4) 0.5589(4) 0.0324(14) Uani 1 1 d . . . . .
C57 C 0.7766(5) 0.2893(4) 0.5065(4) 0.0309(13) Uani 1 1 d . . . . .
H57 H 0.850333 0.340492 0.532966 0.037 Uiso 1 1 calc R U . . .
C60 C 0.8419(6) 0.2591(5) 0.6551(5) 0.0471(18) Uani 1 1 d . . . . .
C50 C 0.8983(14) 0.6148(8) 0.4657(9) 0.028(2) Uani 0.6 1 d . . P B 1
C86 C 0.8579(9) 0.6899(8) 0.4370(7) 0.028(2) Uani 0.4 1 d G . P B 2
H86 H 0.810741 0.665631 0.368312 0.034 Uiso 0.4 1 calc R U P B 2
C85 C 0.9078(10) 0.7972(7) 0.5063(7) 0.031(3) Uani 0.4 1 d G . P B 2
C84 C 0.9767(9) 0.8328(7) 0.6068(7) 0.033(4) Uani 0.4 1 d G . P B 2
H84 H 1.010814 0.906078 0.654174 0.040 Uiso 0.4 1 calc R U P B 2
C83 C 0.9958(11) 0.7610(11) 0.6378(9) 0.028(2) Uani 0.4 1 d G . P B 2
H83 H 1.042903 0.785302 0.706498 0.034 Uiso 0.4 1 calc R U P B 2
C82 C 0.9459(16) 0.6537(10) 0.5685(13) 0.028(2) Uani 0.4 1 d G . P B 2
H82 H 0.958911 0.604690 0.589730 0.034 Uiso 0.4 1 calc R U P B 2
C62 C 0.8769(15) 0.6182(7) 0.4680(11) 0.027(6) Uiso 0.4 1 d G . P B 2
C49 C 0.9114(9) 0.6855(7) 0.4292(7) 0.031(3) Uani 0.6 1 d . . P B 1
H49 H 0.868347 0.662020 0.359723 0.037 Uiso 0.6 1 calc R U P B 1
C45 C 0.9841(9) 0.7868(7) 0.4905(7) 0.033(2) Uani 0.6 1 d . . P B 1
C46 C 1.0488(10) 0.8214(7) 0.5927(7) 0.034(2) Uani 0.6 1 d . . P B 1
H46 H 1.101122 0.891355 0.636136 0.041 Uiso 0.6 1 calc R U P B 1
C47 C 1.0359(8) 0.7542(8) 0.6292(7) 0.023(2) Uani 0.6 1 d . . P B 1
H47 H 1.077419 0.778194 0.699113 0.028 Uiso 0.6 1 calc R U P B 1
C48 C 0.9622(13) 0.6499(9) 0.5649(10) 0.026(3) Uani 0.6 1 d . . P B 1
H48 H 0.956676 0.603046 0.590933 0.031 Uiso 0.6 1 calc R U P B 1
O1 O 1.0891(7) 0.9385(6) 0.4907(6) 0.053(2) Uani 0.6 1 d . . P B 1
O2 O 0.9244(8) 0.8209(6) 0.3572(6) 0.045(2) Uani 0.6 1 d . . P B 1
C44 C 1.0046(11) 0.8593(8) 0.4479(8) 0.044(3) Uani 0.6 1 d . . P B 1
C43 C 0.9370(13) 0.8805(8) 0.3057(8) 0.072(5) Uani 0.6 1 d . . P B 1
H43A H 0.864683 0.855707 0.248307 0.108 Uiso 0.6 1 calc R U P B 1
H43B H 0.999351 0.870893 0.280049 0.108 Uiso 0.6 1 calc R U P B 1
H43C H 0.955499 0.955250 0.353805 0.108 Uiso 0.6 1 calc R U P B 1
O7 O 0.8517(11) 0.8300(9) 0.3731(9) 0.040(3) Uani 0.4 1 d . . P B 2
O8 O 0.9004(11) 0.9651(7) 0.5339(8) 0.048(3) Uani 0.4 1 d . . P B 2
C87 C 0.8871(14) 0.8765(11) 0.4776(11) 0.035(4) Uani 0.4 1 d . . P B 2
C63 C 0.8322(14) 0.8997(12) 0.3323(12) 0.043(4) Uani 0.4 1 d . . P B 2
H63A H 0.771893 0.858745 0.263706 0.065 Uiso 0.4 1 calc R U P B 2
H63B H 0.903856 0.932927 0.328692 0.065 Uiso 0.4 1 calc R U P B 2
H63C H 0.807916 0.954112 0.377226 0.065 Uiso 0.4 1 calc R U P B 2
C33 C 0.6731(8) 0.8632(7) 0.3631(8) 0.074(2) Uani 0.5 1 d G U P A 1
H33 H 0.744147 0.916917 0.412244 0.088 Uiso 0.5 1 calc R U P A 1
C32 C 0.6492(10) 0.7634(8) 0.3518(8) 0.074(2) Uani 0.5 1 d G U P A 1
H32 H 0.703840 0.748828 0.393288 0.088 Uiso 0.5 1 calc R U P A 1
C31 C 0.5452(11) 0.6848(6) 0.2798(10) 0.074(2) Uani 0.5 1 d DG U P A 1
C36 C 0.4652(9) 0.7061(8) 0.2191(9) 0.074(2) Uani 0.5 1 d G U P A 1
H36 H 0.394199 0.652397 0.169907 0.088 Uiso 0.5 1 calc R U P A 1
C35 C 0.4892(10) 0.8059(9) 0.2304(8) 0.074(2) Uani 0.5 1 d G U P A 1
H35 H 0.434504 0.820484 0.188861 0.088 Uiso 0.5 1 calc R U P A 1
C34 C 0.5931(11) 0.8845(7) 0.3023(9) 0.074(2) Uani 0.5 1 d G U P A 1
H34 H 0.609478 0.952745 0.310029 0.088 Uiso 0.5 1 calc 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 N1 2.029(4) . ?
Ir1 C1 2.001(5) . ?
Ir1 N3 2.056(4) . ?
Ir1 C22 1.995(5) . ?
Ir1 O6 2.109(4) . ?
Ir1 O5 2.155(3) . ?
S1 C8 1.744(5) . ?
S1 C7 1.734(5) . ?
N1 C9 1.340(6) . ?
N1 C21 1.386(6) . ?
N2 C9 1.370(6) . ?
N2 C16 1.404(7) . ?
N2 C10 1.432(7) . ?
C9 C8 1.424(7) . ?
C8 C1 1.386(7) . ?
C1 C2 1.436(7) . ?
C2 C3 1.417(7) . ?
C2 C7 1.420(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(7) . ?
C21 C20 1.389(7) . ?
C21 C16 1.404(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.394(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.392(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.374(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.371(7) . ?
C10 C15 1.365(7) . ?
C10 C11 1.381(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.359(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(9) . ?
C11 H11 0.9500 . ?
S2 C29 1.751(5) . ?
S2 C28 1.731(6) . ?
N3 C30 1.348(6) . ?
N3 C42 1.380(7) . ?
N4 C30 1.367(7) . ?
N4 C37 1.392(7) . ?
N4 C45B 1.393(8) . ?
N4 C31 1.448(8) . ?
C30 C29 1.413(8) . ?
C29 C22 1.389(7) . ?
C22 C23 1.440(7) . ?
C23 C24 1.402(8) . ?
C23 C28 1.419(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(8) . ?
C42 C41 1.383(7) . ?
C42 C37 1.407(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.374(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.401(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.370(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(8) . ?
C45B C50B 1.3900 . ?
C45B C46B 1.3900 . ?
C50B H50B 0.9500 . ?
C50B C49B 1.3900 . ?
C49B H49B 0.9500 . ?
C49B C48B 1.3900 . ?
C48B H48B 0.9500 . ?
C48B C47B 1.3900 . ?
C47B H47B 0.9500 . ?
C47B C46B 1.3900 . ?
C46B H46B 0.9500 . ?
O6 C51 1.269(6) . ?
O5 C53 1.260(6) . ?
O3 C60 1.203(7) . ?
O4 C61 1.453(8) . ?
O4 C60 1.338(7) . ?
C51 C52 1.400(7) . ?
C51 C50 1.510(12) . ?
C51 C62 1.498(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.411(7) . ?
C53 C54 1.502(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C54 C55 1.391(7) . ?
C54 C57 1.385(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(7) . ?
C56 H56 0.9500 . ?
C56 C58 1.397(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.372(8) . ?
C59 C57 1.401(7) . ?
C59 C60 1.497(8) . ?
C57 H57 0.9500 . ?
C50 C49 1.404(12) . ?
C50 C48 1.360(12) . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C86 C62 1.3900 . ?
C85 C84 1.3900 . ?
C85 C87 1.480(15) . ?
C84 H84 0.9500 . ?
C84 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C62 1.3900 . ?
C49 H49 0.9500 . ?
C49 C45 1.361(13) . ?
C45 C46 1.402(12) . ?
C45 C44 1.513(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.356(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(12) . ?
C48 H48 0.9500 . ?
O1 C44 1.220(12) . ?
O2 C44 1.317(12) . ?
O2 C43 1.448(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O7 C87 1.374(17) . ?
O7 C63 1.464(16) . ?
O8 C87 1.183(16) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C33 C34 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 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
N1 Ir1 N3 175.86(18) . . ?
N1 Ir1 O6 95.64(16) . . ?
N1 Ir1 O5 88.36(14) . . ?
C1 Ir1 N1 79.57(19) . . ?
C1 Ir1 N3 102.85(19) . . ?
C1 Ir1 O6 175.14(19) . . ?
C1 Ir1 O5 92.38(16) . . ?
N3 Ir1 O6 81.89(16) . . ?
N3 Ir1 O5 94.87(15) . . ?
C22 Ir1 N1 96.9(2) . . ?
C22 Ir1 C1 96.00(19) . . ?
C22 Ir1 N3 79.5(2) . . ?
C22 Ir1 O6 83.70(17) . . ?
C22 Ir1 O5 170.77(17) . . ?
O6 Ir1 O5 88.28(13) . . ?
C7 S1 C8 89.4(3) . . ?
C9 N1 Ir1 115.3(4) . . ?
C9 N1 C21 106.8(4) . . ?
C21 N1 Ir1 137.3(4) . . ?
C9 N2 C16 106.8(4) . . ?
C9 N2 C10 126.6(5) . . ?
C16 N2 C10 123.8(5) . . ?
N1 C9 N2 111.5(5) . . ?
N1 C9 C8 115.5(5) . . ?
N2 C9 C8 132.8(5) . . ?
C9 C8 S1 129.3(4) . . ?
C1 C8 S1 116.2(4) . . ?
C1 C8 C9 114.5(5) . . ?
C8 C1 Ir1 114.9(4) . . ?
C8 C1 C2 108.7(4) . . ?
C2 C1 Ir1 136.3(4) . . ?
C3 C2 C1 128.7(5) . . ?
C3 C2 C7 117.8(5) . . ?
C7 C2 C1 113.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.5(5) . . ?
C7 C6 H6 120.7 . . ?
C2 C7 S1 112.2(4) . . ?
C6 C7 S1 125.7(4) . . ?
C6 C7 C2 122.0(5) . . ?
N1 C21 C20 130.5(5) . . ?
N1 C21 C16 108.8(5) . . ?
C20 C21 C16 120.7(5) . . ?
C21 C20 H20 121.8 . . ?
C21 C20 C19 116.4(5) . . ?
C19 C20 H20 121.8 . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.8(6) . . ?
C18 C19 H19 119.1 . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18 119.1 . . ?
C18 C17 H17 121.6 . . ?
C16 C17 C18 116.8(6) . . ?
C16 C17 H17 121.6 . . ?
C21 C16 N2 106.1(5) . . ?
C17 C16 N2 131.3(5) . . ?
C17 C16 C21 122.6(5) . . ?
C15 C10 N2 121.4(5) . . ?
C15 C10 C11 119.3(6) . . ?
C11 C10 N2 119.3(5) . . ?
C10 C15 H15 119.9 . . ?
C10 C15 C14 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(6) . . ?
C13 C14 H14 119.9 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11 119.2(7) . . ?
C11 C12 H12 120.4 . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C28 S2 C29 89.3(3) . . ?
C30 N3 Ir1 112.1(4) . . ?
C30 N3 C42 107.3(5) . . ?
C42 N3 Ir1 137.0(4) . . ?
C30 N4 C37 108.0(5) . . ?
C30 N4 C45B 129.0(7) . . ?
C30 N4 C31 123.7(7) . . ?
C37 N4 C45B 122.3(6) . . ?
C37 N4 C31 127.2(7) . . ?
N3 C30 N4 110.3(5) . . ?
N3 C30 C29 116.0(5) . . ?
N4 C30 C29 133.6(5) . . ?
C30 C29 S2 129.5(4) . . ?
C22 C29 S2 115.5(4) . . ?
C22 C29 C30 114.9(5) . . ?
C29 C22 Ir1 113.4(4) . . ?
C29 C22 C23 109.5(5) . . ?
C23 C22 Ir1 136.0(4) . . ?
C24 C23 C22 129.3(5) . . ?
C24 C23 C28 118.2(5) . . ?
C28 C23 C22 112.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(6) . . ?
C28 C27 H27 120.6 . . ?
C23 C28 S2 113.2(4) . . ?
C27 C28 S2 125.7(5) . . ?
C27 C28 C23 121.2(6) . . ?
N3 C42 C41 131.2(5) . . ?
N3 C42 C37 108.6(5) . . ?
C41 C42 C37 120.2(5) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 C42 118.2(6) . . ?
C40 C41 H41 120.9 . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C39 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C40 C39 H39 118.9 . . ?
C38 C39 C40 122.2(6) . . ?
C38 C39 H39 118.9 . . ?
C39 C38 H38 121.6 . . ?
C39 C38 C37 116.9(6) . . ?
C37 C38 H38 121.6 . . ?
N4 C37 C42 105.8(5) . . ?
C38 C37 N4 132.4(6) . . ?
C38 C37 C42 121.8(6) . . ?
C50B C45B N4 118.4(7) . . ?
C50B C45B C46B 120.0 . . ?
C46B C45B N4 121.6(7) . . ?
C45B C50B H50B 120.0 . . ?
C49B C50B C45B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B C45B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C51 O6 Ir1 126.3(3) . . ?
C53 O5 Ir1 124.0(3) . . ?
C60 O4 C61 117.4(5) . . ?
O6 C51 C52 125.7(5) . . ?
O6 C51 C50 112.5(6) . . ?
O6 C51 C62 113.9(7) . . ?
C52 C51 C50 121.6(6) . . ?
C52 C51 C62 120.0(7) . . ?
C51 C52 H52 116.4 . . ?
C51 C52 C53 127.2(5) . . ?
C53 C52 H52 116.4 . . ?
O5 C53 C52 127.6(5) . . ?
O5 C53 C54 116.0(5) . . ?
C52 C53 C54 116.3(5) . . ?
O4 C61 H61A 109.5 . . ?
O4 C61 H61B 109.5 . . ?
O4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C54 C53 119.5(5) . . ?
C57 C54 C53 121.7(5) . . ?
C57 C54 C55 118.7(5) . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.1(5) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C58 119.4(5) . . ?
C58 C56 H56 120.3 . . ?
C56 C58 H58 120.0 . . ?
C59 C58 C56 119.9(5) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C57 120.3(5) . . ?
C58 C59 C60 118.8(5) . . ?
C57 C59 C60 120.9(5) . . ?
C54 C57 C59 120.5(5) . . ?
C54 C57 H57 119.7 . . ?
C59 C57 H57 119.7 . . ?
O3 C60 O4 124.5(6) . . ?
O3 C60 C59 123.8(6) . . ?
O4 C60 C59 111.7(5) . . ?
C49 C50 C51 117.8(9) . . ?
C48 C50 C51 124.2(9) . . ?
C48 C50 C49 117.9(9) . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C62 120.0 . . ?
C62 C86 H86 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 C87 121.9(9) . . ?
C84 C85 C87 118.0(9) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C83 C82 C62 120.0 . . ?
C62 C82 H82 120.0 . . ?
C86 C62 C51 117.7(9) . . ?
C82 C62 C51 122.3(9) . . ?
C82 C62 C86 120.0 . . ?
C50 C49 H49 119.1 . . ?
C45 C49 C50 121.8(9) . . ?
C45 C49 H49 119.1 . . ?
C49 C45 C46 119.2(9) . . ?
C49 C45 C44 121.1(9) . . ?
C46 C45 C44 119.4(9) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.5(9) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(8) . . ?
C48 C47 H47 119.7 . . ?
C50 C48 C47 120.8(8) . . ?
C50 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C44 O2 C43 116.4(9) . . ?
O1 C44 C45 123.1(10) . . ?
O1 C44 O2 125.9(10) . . ?
O2 C44 C45 110.8(9) . . ?
O2 C43 H43A 109.5 . . ?
O2 C43 H43B 109.5 . . ?
O2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C87 O7 C63 115.0(12) . . ?
O7 C87 C85 108.1(11) . . ?
O8 C87 C85 126.7(13) . . ?
O8 C87 O7 125.2(13) . . ?
O7 C63 H63A 109.5 . . ?
O7 C63 H63B 109.5 . . ?
O7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 N4 120.7(9) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 N4 119.0(9) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C9 N2 173.3(3) . . . . ?
Ir1 N1 C9 C8 -2.2(5) . . . . ?
Ir1 N1 C21 C20 6.1(8) . . . . ?
Ir1 N1 C21 C16 -171.1(4) . . . . ?
Ir1 C1 C2 C3 8.7(8) . . . . ?
Ir1 C1 C2 C7 -174.1(4) . . . . ?
Ir1 N3 C30 N4 -161.2(3) . . . . ?
Ir1 N3 C30 C29 16.9(6) . . . . ?
Ir1 N3 C42 C41 -26.6(9) . . . . ?
Ir1 N3 C42 C37 154.5(4) . . . . ?
Ir1 C22 C23 C24 12.9(10) . . . . ?
Ir1 C22 C23 C28 -167.5(4) . . . . ?
Ir1 O6 C51 C52 12.2(7) . . . . ?
Ir1 O6 C51 C50 -172.7(7) . . . . ?
Ir1 O6 C51 C62 -160.7(8) . . . . ?
Ir1 O5 C53 C52 -2.3(7) . . . . ?
Ir1 O5 C53 C54 174.3(3) . . . . ?
S1 C8 C1 Ir1 174.6(2) . . . . ?
S1 C8 C1 C2 -3.1(5) . . . . ?
N1 C9 C8 S1 -174.6(4) . . . . ?
N1 C9 C8 C1 4.4(6) . . . . ?
N1 C21 C20 C19 -179.2(5) . . . . ?
N1 C21 C16 N2 1.3(5) . . . . ?
N1 C21 C16 C17 -179.8(4) . . . . ?
N2 C9 C8 S1 11.2(8) . . . . ?
N2 C9 C8 C1 -169.8(5) . . . . ?
N2 C10 C15 C14 -178.6(6) . . . . ?
N2 C10 C11 C12 179.4(7) . . . . ?
C9 N1 C21 C20 175.8(5) . . . . ?
C9 N1 C21 C16 -1.4(5) . . . . ?
C9 N2 C16 C21 -0.7(5) . . . . ?
C9 N2 C16 C17 -179.5(5) . . . . ?
C9 N2 C10 C15 -91.6(7) . . . . ?
C9 N2 C10 C11 88.2(7) . . . . ?
C9 C8 C1 Ir1 -4.6(5) . . . . ?
C9 C8 C1 C2 177.7(4) . . . . ?
C8 S1 C7 C2 -0.1(4) . . . . ?
C8 S1 C7 C6 -179.8(5) . . . . ?
C8 C1 C2 C3 -174.3(5) . . . . ?
C8 C1 C2 C7 2.9(6) . . . . ?
C1 C2 C3 C4 178.6(5) . . . . ?
C1 C2 C7 S1 -1.6(5) . . . . ?
C1 C2 C7 C6 178.1(5) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C3 C2 C7 S1 176.0(3) . . . . ?
C3 C2 C7 C6 -4.3(7) . . . . ?
C3 C4 C5 C6 -2.8(8) . . . . ?
C4 C5 C6 C7 0.0(8) . . . . ?
C5 C6 C7 S1 -176.7(4) . . . . ?
C5 C6 C7 C2 3.6(8) . . . . ?
C7 S1 C8 C9 -179.0(5) . . . . ?
C7 S1 C8 C1 1.9(4) . . . . ?
C7 C2 C3 C4 1.5(7) . . . . ?
C21 N1 C9 N2 0.9(5) . . . . ?
C21 N1 C9 C8 -174.5(4) . . . . ?
C21 C20 C19 C18 -0.2(7) . . . . ?
C20 C21 C16 N2 -176.2(4) . . . . ?
C20 C21 C16 C17 2.7(7) . . . . ?
C20 C19 C18 C17 2.5(8) . . . . ?
C19 C18 C17 C16 -2.2(7) . . . . ?
C18 C17 C16 N2 178.2(5) . . . . ?
C18 C17 C16 C21 -0.4(7) . . . . ?
C16 N2 C9 N1 -0.1(5) . . . . ?
C16 N2 C9 C8 174.3(5) . . . . ?
C16 N2 C10 C15 110.0(7) . . . . ?
C16 N2 C10 C11 -70.2(8) . . . . ?
C16 C21 C20 C19 -2.2(7) . . . . ?
C10 N2 C9 N1 -161.5(5) . . . . ?
C10 N2 C9 C8 12.9(8) . . . . ?
C10 N2 C16 C21 161.3(5) . . . . ?
C10 N2 C16 C17 -17.5(8) . . . . ?
C10 C15 C14 C13 0.2(11) . . . . ?
C15 C10 C11 C12 -0.8(11) . . . . ?
C15 C14 C13 C12 -2.8(12) . . . . ?
C14 C13 C12 C11 3.5(13) . . . . ?
C13 C12 C11 C10 -1.7(13) . . . . ?
C11 C10 C15 C14 1.5(10) . . . . ?
S2 C29 C22 Ir1 171.1(3) . . . . ?
S2 C29 C22 C23 0.9(6) . . . . ?
N3 C30 C29 S2 172.8(4) . . . . ?
N3 C30 C29 C22 -3.8(7) . . . . ?
N3 C42 C41 C40 179.7(5) . . . . ?
N3 C42 C37 N4 0.7(6) . . . . ?
N3 C42 C37 C38 -179.4(5) . . . . ?
N4 C30 C29 S2 -9.7(9) . . . . ?
N4 C30 C29 C22 173.7(5) . . . . ?
N4 C45B C50B C49B -179.5(10) . . . . ?
N4 C45B C46B C47B 179.4(10) . . . . ?
N4 C31 C36 C35 -173.8(10) . . . . ?
C30 N3 C42 C41 177.7(6) . . . . ?
C30 N3 C42 C37 -1.2(6) . . . . ?
C30 N4 C37 C42 0.0(6) . . . . ?
C30 N4 C37 C38 -179.9(6) . . . . ?
C30 N4 C45B C50B 65.9(10) . . . . ?
C30 N4 C45B C46B -113.5(8) . . . . ?
C30 N4 C31 C32 -77.2(10) . . . . ?
C30 N4 C31 C36 96.6(8) . . . . ?
C30 C29 C22 Ir1 -11.8(6) . . . . ?
C30 C29 C22 C23 178.0(5) . . . . ?
C29 S2 C28 C23 0.5(5) . . . . ?
C29 S2 C28 C27 -179.5(6) . . . . ?
C29 C22 C23 C24 180.0(6) . . . . ?
C29 C22 C23 C28 -0.5(7) . . . . ?
C22 C23 C24 C25 -179.8(6) . . . . ?
C22 C23 C28 S2 -0.1(6) . . . . ?
C22 C23 C28 C27 179.9(5) . . . . ?
C23 C24 C25 C26 0.1(10) . . . . ?
C24 C23 C28 S2 179.5(4) . . . . ?
C24 C23 C28 C27 -0.5(9) . . . . ?
C24 C25 C26 C27 -1.0(11) . . . . ?
C25 C26 C27 C28 1.2(11) . . . . ?
C26 C27 C28 S2 179.6(5) . . . . ?
C26 C27 C28 C23 -0.4(10) . . . . ?
C28 S2 C29 C30 -177.4(5) . . . . ?
C28 S2 C29 C22 -0.8(5) . . . . ?
C28 C23 C24 C25 0.7(9) . . . . ?
C42 N3 C30 N4 1.3(6) . . . . ?
C42 N3 C30 C29 179.3(4) . . . . ?
C42 C41 C40 C39 0.8(8) . . . . ?
C41 C42 C37 N4 -178.3(5) . . . . ?
C41 C42 C37 C38 1.6(9) . . . . ?
C41 C40 C39 C38 -0.2(9) . . . . ?
C40 C39 C38 C37 0.3(9) . . . . ?
C39 C38 C37 N4 178.9(6) . . . . ?
C39 C38 C37 C42 -1.0(9) . . . . ?
C37 N4 C30 N3 -0.8(6) . . . . ?
C37 N4 C30 C29 -178.4(6) . . . . ?
C37 N4 C45B C50B -125.2(6) . . . . ?
C37 N4 C45B C46B 55.4(10) . . . . ?
C37 N4 C31 C32 88.9(9) . . . . ?
C37 N4 C31 C36 -97.3(8) . . . . ?
C37 C42 C41 C40 -1.5(8) . . . . ?
C45B N4 C30 N3 169.4(7) . . . . ?
C45B N4 C30 C29 -8.2(11) . . . . ?
C45B N4 C37 C42 -171.0(7) . . . . ?
C45B N4 C37 C38 9.2(11) . . . . ?
C45B C50B C49B C48B 0.0 . . . . ?
C50B C45B C46B C47B 0.0 . . . . ?
C50B C49B C48B C47B 0.0 . . . . ?
C49B C48B C47B C46B 0.0 . . . . ?
C48B C47B C46B C45B 0.0 . . . . ?
C46B C45B C50B C49B 0.0 . . . . ?
O6 C51 C52 C53 -4.8(9) . . . . ?
O6 C51 C50 C49 12.6(16) . . . . ?
O6 C51 C50 C48 -164.9(11) . . . . ?
O6 C51 C62 C86 22.4(13) . . . . ?
O6 C51 C62 C82 -159.8(6) . . . . ?
O5 C53 C54 C55 -31.3(7) . . . . ?
O5 C53 C54 C57 151.8(5) . . . . ?
C51 C52 C53 O5 -0.6(9) . . . . ?
C51 C52 C53 C54 -177.2(5) . . . . ?
C51 C50 C49 C45 -178.6(9) . . . . ?
C51 C50 C48 C47 179.4(13) . . . . ?
C52 C51 C50 C49 -172.1(10) . . . . ?
C52 C51 C50 C48 10.5(17) . . . . ?
C52 C51 C62 C86 -150.9(8) . . . . ?
C52 C51 C62 C82 26.9(11) . . . . ?
C52 C53 C54 C55 145.7(5) . . . . ?
C52 C53 C54 C57 -31.2(7) . . . . ?
C53 C54 C55 C56 -175.9(5) . . . . ?
C53 C54 C57 C59 176.6(5) . . . . ?
C61 O4 C60 O3 3.5(12) . . . . ?
C61 O4 C60 C59 -178.6(6) . . . . ?
C54 C55 C56 C58 -0.6(8) . . . . ?
C55 C54 C57 C59 -0.3(8) . . . . ?
C55 C56 C58 C59 -0.8(9) . . . . ?
C56 C58 C59 C57 1.6(9) . . . . ?
C56 C58 C59 C60 -178.1(5) . . . . ?
C58 C59 C57 C54 -1.0(9) . . . . ?
C58 C59 C60 O3 6.6(10) . . . . ?
C58 C59 C60 O4 -171.3(6) . . . . ?
C57 C54 C55 C56 1.1(8) . . . . ?
C57 C59 C60 O3 -173.1(6) . . . . ?
C57 C59 C60 O4 9.0(9) . . . . ?
C60 C59 C57 C54 178.7(6) . . . . ?
C50 C51 C52 C53 -179.5(8) . . . . ?
C50 C49 C45 C46 0.7(19) . . . . ?
C50 C49 C45 C44 175.0(12) . . . . ?
C86 C85 C84 C83 0.0 . . . . ?
C86 C85 C87 O7 -21.4(17) . . . . ?
C86 C85 C87 O8 159.9(15) . . . . ?
C85 C86 C62 C51 177.9(14) . . . . ?
C85 C86 C62 C82 0.0 . . . . ?
C85 C84 C83 C82 0.0 . . . . ?
C84 C85 C87 O7 160.4(10) . . . . ?
C84 C85 C87 O8 -18(2) . . . . ?
C84 C83 C82 C62 0.0 . . . . ?
C83 C82 C62 C51 -177.8(14) . . . . ?
C83 C82 C62 C86 0.0 . . . . ?
C62 C51 C52 C53 167.6(9) . . . . ?
C62 C86 C85 C84 0.0 . . . . ?
C62 C86 C85 C87 -178.1(14) . . . . ?
C49 C50 C48 C47 1.9(19) . . . . ?
C49 C45 C46 C47 -1.4(16) . . . . ?
C49 C45 C44 O1 -159.5(11) . . . . ?
C49 C45 C44 O2 16.0(15) . . . . ?
C45 C46 C47 C48 2.4(16) . . . . ?
C46 C45 C44 O1 14.8(17) . . . . ?
C46 C45 C44 O2 -169.7(10) . . . . ?
C46 C47 C48 C50 -2.7(17) . . . . ?
C48 C50 C49 C45 -1(2) . . . . ?
C44 C45 C46 C47 -175.8(10) . . . . ?
C43 O2 C44 C45 -177.2(10) . . . . ?
C43 O2 C44 O1 -1.8(19) . . . . ?
C87 C85 C84 C83 178.2(13) . . . . ?
C63 O7 C87 C85 -177.5(13) . . . . ?
C63 O7 C87 O8 1(2) . . . . ?
C33 C32 C31 N4 173.7(10) . . . . ?
C33 C32 C31 C36 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C31 N4 C30 N3 167.6(7) . . . . ?
C31 N4 C30 C29 -10.0(11) . . . . ?
C31 N4 C37 C42 -167.9(8) . . . . ?
C31 N4 C37 C38 12.3(12) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_st319new_1_tw
_database_code_depnum_ccdc_archive 'CCDC 2291038'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H35 Cl2 Ir N4 O4 S'
_chemical_formula_sum            'C53 H35 Cl2 Ir N4 O4 S'
_chemical_formula_weight         1087.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2139(5)
_cell_length_b                   24.0162(16)
_cell_length_c                   13.8114(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.525(2)
_cell_angle_gamma                90
_cell_volume                     4382.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    3.270
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.7513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0973 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.8716.
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    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8297
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.703
_diffrn_reflns_theta_min         1.701
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                6843
_reflns_number_total             8297
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.049
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8297
_refine_ls_number_restraints     257
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.211
_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)+(0.0490P)²+48.5307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9307(12)
 0.0693(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 S1-C52
 1.7 with sigma of 0.02
 C40-C41
 1.45 with sigma of 0.02
 C55-O5
 1.45 with sigma of 0.02
 C40-O2
 1.4 with sigma of 0.02
 O1-C40
 1.2 with sigma of 0.02
 C52-C51
 1.35 with sigma of 0.02
 C66-C29A
 1.35 with sigma of 0.02
 C52-C53
 1.35 with sigma of 0.02
 O5-C54
 1.45 with sigma of 0.02
 O2-C39
 1.5 with sigma of 0.02
 C50-C51
 1.35 with sigma of 0.02
 O5-C55
 1.4 with sigma of 0.02
 C55-O6
 1.2 with sigma of 0.02
 O6-O5
 2.5 with sigma of 0.04
 C49-C13A
 2.4 with sigma of 0.04
 S1-C52
 2.4 with sigma of 0.001
 C55-C54
 2.4 with sigma of 0.04
 O6-C54
 2.4 with sigma of 0.04
 N2-C8 \\sim N2-C56
 with sigma of 0.02
 N4-C71 \\sim N4-C27
 with sigma of 0.02
 C9A-C47 \\sim C46-C47
 with sigma of 0.02
4. Restrained planarity
 O5, C55, O6, C67
 with sigma of 0.1
 O6, C55, O5, C54
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C56 \\sim C59 \\sim C62 \\sim C61 \\sim C57 \\sim C58: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
C71 \\sim C60 \\sim C69 \\sim C0 \\sim C65 \\sim C70: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
C30 \\sim C31 \\sim C32 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C45) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(O2) \\sim Ueq,
Uanis(O1) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C50) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uiso(C63) = Uiso(C64) = Uiso(C67) = Uiso(C13A) = Uiso(C68) = Uiso(C72) =
Uiso(O6) = Uiso(C55) = Uiso(O5) = Uiso(C54)
Uanis(C45) = Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(C46) =
Uanis(O2) = Uanis(O1) = Uanis(C39) = Uanis(C40)
Uanis(C50) = Uanis(C52) = Uanis(C51) = Uanis(C53) = Uanis(S1)
Uanis(C9A) = Uanis(C23A) = Uanis(C29A) = Uanis(C66) = Uanis(S22A)
6. Others
 Fixed Sof: C56(0.45) C59(0.45) H59(0.45) C62(0.45) H62(0.45) C61(0.45)
 H61(0.45) C57(0.45) H57(0.45) C58(0.45) H58(0.45) C71(0.5) C60(0.5) H60(0.5)
 C69(0.5) H69(0.5) C0(0.5) H0(0.5) C65(0.5) H65(0.5) C70(0.5) H70(0.5) C30(0.5)
 H30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5) C27(0.5) C28(0.5) H28(0.5)
 C29(0.5) H29(0.5) C8(0.55) C9(0.55) H9(0.55) C10(0.55) H10(0.55) C11(0.55)
 H11(0.55) C12(0.55) H12(0.55) C13(0.55) H13(0.55) C45(0.6) H45(0.6) C41(0.6)
 C42(0.6) H42(0.6) C43(0.6) H43(0.6) C44(0.6) H44(0.6) C46(0.6) O2(0.6) O1(0.6)
 C39(0.6) H39A(0.6) H39B(0.6) H39C(0.6) C40(0.6) C23A(0.4) H23A(0.4) S22A(0.4)
 C9A(0.4) C29A(0.4) H29A(0.4) C66(0.4) H66(0.4) C63(0.4) H63(0.4) C64(0.4)
 H64(0.4) C67(0.4) C13A(0.4) H13A(0.4) C68(0.4) C72(0.4) H72(0.4) C50(0.6)
 S1(0.6) C52(0.6) H52(0.6) C51(0.6) H51(0.6) O6(0.4) C55(0.4) O5(0.4) C53(0.6)
 H53(0.6) C54(0.4) H54A(0.4) H54B(0.4) H54C(0.4)
 Fixed X: C9A(0.105221) C51(-0.025512)
 Fixed Y: C9A(0.34911) C51(0.164221)
 Fixed Z: C9A(0.7586) C51(0.57307)
7.a Riding coordinates:
 C54(H54A,H54B,H54C)
7.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C21(H21), C59(H59), C62(H62), C61(H61), C57(H57), C58(H58),
 C37(H37), C16(H16), C36(H36), C24(H24), C60(H60), C69(H69), C0(H0), C65(H65),
 C70(H70), C5(H5), C15(H15), C22(H22), C17(H17), C3(H3), C34(H34), C2(H2),
 C48(H48), C35(H35), C30(H30), C31(H31), C32(H32), C28(H28), C29(H29), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C45(H45), C42(H42), C43(H43), C44(H44),
  C23A(H23A), C29A(H29A), C66(H66), C63(H63), C64(H64), C13A(H13A), C72(H72),
 C52(H52), C51(H51), C53(H53)
7.c Fitted hexagon refined as free rotating group:
 C56(C59,C62,C61,C57,C58), C71(C60,C69,C0,C65,C70), C30(C31,C32,C27,C28,C29),
 C8(C9,C10,C11,C12,C13), C45(C41,C42,C43,C44,C46), C63(C64,C67,C13A,C68,C72)
7.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_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 0.36945(3) 0.25460(2) 0.67538(3) 0.03921(13) Uani 1 1 d . . . . .
Cl02 Cl 0.6988(2) 0.45266(14) 0.7594(2) 0.0662(8) Uani 1 1 d . . . . .
Cl03 Cl 0.7023(2) 0.06202(14) 0.5764(2) 0.0672(8) Uani 1 1 d . . . . .
O3 O 0.2509(6) 0.1975(3) 0.6350(5) 0.059(2) Uani 1 1 d . . . . .
N3 N 0.3773(6) 0.2968(3) 0.5473(6) 0.0416(19) Uani 1 1 d . . . . .
N1 N 0.3856(6) 0.2108(3) 0.8017(6) 0.0392(18) Uani 1 1 d . . . . .
O4 O 0.2537(6) 0.3106(4) 0.7220(5) 0.058(2) Uani 1 1 d . . . . .
N2 N 0.4650(6) 0.1456(3) 0.8874(6) 0.0417(19) Uani 1 1 d D . . . .
N4 N 0.4554(6) 0.3588(3) 0.4545(6) 0.0406(18) Uani 1 1 d D . . . .
C20 C 0.4744(7) 0.3107(4) 0.7092(7) 0.038(2) Uani 1 1 d . . . . .
C18 C 0.2732(7) 0.2450(4) 0.9365(7) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.240267 0.273839 0.901241 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4563(8) 0.1711(4) 0.7988(7) 0.041(2) Uani 1 1 d . . . . .
C26 C 0.4489(7) 0.3358(4) 0.5453(7) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.5053(7) 0.3475(4) 0.6328(7) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.5081(7) 0.1624(4) 0.7092(7) 0.040(2) Uani 1 1 d . . . . .
C4 C 0.6171(8) 0.1153(4) 0.5990(7) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.3356(7) 0.2932(4) 0.4552(7) 0.043(2) Uani 1 1 d . . . . .
C19 C 0.3475(7) 0.2126(4) 0.8952(7) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.3972(7) 0.1712(4) 0.9486(7) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.6162(8) 0.3970(5) 0.7387(8) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.5191(8) 0.3213(4) 0.7996(7) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.501252 0.298117 0.852453 0.052 Uiso 1 1 calc R U . . .
C56 C 0.525(3) 0.0993(11) 0.916(3) 0.045(9) Uani 0.45 1 d DG U P A 2
C59 C 0.4980(18) 0.0469(13) 0.882(3) 0.041(7) Uani 0.45 1 d G U P A 2
H59 H 0.435956 0.041933 0.848182 0.049 Uiso 0.45 1 calc R U P A 2
C62 C 0.5614(17) 0.0016(10) 0.899(2) 0.051(7) Uani 0.45 1 d G U P A 2
H62 H 0.542648 -0.034288 0.875938 0.061 Uiso 0.45 1 calc R U P A 2
C61 C 0.6521(16) 0.0088(8) 0.949(2) 0.051(8) Uani 0.45 1 d G U P A 2
H61 H 0.695421 -0.022167 0.960334 0.061 Uiso 0.45 1 calc R U P A 2
C57 C 0.679(2) 0.0613(10) 0.983(3) 0.055(8) Uani 0.45 1 d G U P A 2
H57 H 0.741502 0.066177 1.016976 0.066 Uiso 0.45 1 calc R U P A 2
C58 C 0.616(3) 0.1065(8) 0.966(3) 0.058(8) Uani 0.45 1 d G U P A 2
H58 H 0.634812 0.142399 0.989222 0.069 Uiso 0.45 1 calc R U P A 2
C37 C 0.2618(9) 0.2590(5) 0.4158(8) 0.053(3) Uani 1 1 d . . . . .
H37 H 0.229551 0.231133 0.453426 0.064 Uiso 1 1 calc R U . . .
C33 C 0.3834(7) 0.3322(4) 0.3961(7) 0.040(2) Uani 1 1 d . . . . .
C49 C 0.1561(11) 0.2085(7) 0.6410(9) 0.076(4) Uani 1 1 d D . . . .
C16 C 0.2983(7) 0.1915(4) 1.0856(7) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.279247 0.184861 1.150747 0.051 Uiso 1 1 calc R U . . .
C36 C 0.2368(9) 0.2669(5) 0.3188(8) 0.056(3) Uani 1 1 d . . . . .
H36 H 0.185353 0.244564 0.290059 0.067 Uiso 1 1 calc R U . . .
C1 C 0.4746(8) 0.1999(4) 0.6363(7) 0.040(2) Uani 1 1 d . . . . .
C24 C 0.5756(7) 0.3900(4) 0.6483(7) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.595032 0.413708 0.596660 0.052 Uiso 1 1 calc R U . . .
C71 C 0.5260(17) 0.3973(9) 0.4160(15) 0.041(7) Uani 0.5 1 d DG U P B 2
C60 C 0.6281(19) 0.3841(7) 0.4089(16) 0.042(6) Uani 0.5 1 d G U P B 2
H60 H 0.651840 0.348712 0.429944 0.050 Uiso 0.5 1 calc R U P B 2
C69 C 0.6955(13) 0.4226(9) 0.3709(16) 0.045(6) Uani 0.5 1 d G U P B 2
H69 H 0.765231 0.413593 0.366068 0.054 Uiso 0.5 1 calc R U P B 2
C0 C 0.6607(15) 0.4744(8) 0.3401(15) 0.055(7) Uani 0.5 1 d G U P B 2
H0 H 0.706776 0.500692 0.314189 0.066 Uiso 0.5 1 calc R U P B 2
C65 C 0.5587(16) 0.4876(8) 0.3472(15) 0.055(6) Uani 0.5 1 d G U P B 2
H65 H 0.534927 0.522912 0.326184 0.066 Uiso 0.5 1 calc R U P B 2
C70 C 0.4913(12) 0.4490(11) 0.3852(15) 0.048(6) Uani 0.5 1 d G U P B 2
H70 H 0.421534 0.458031 0.390060 0.058 Uiso 0.5 1 calc R U P B 2
C5 C 0.5774(8) 0.1210(4) 0.6932(7) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.598075 0.096711 0.743944 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3731(8) 0.1601(4) 1.0453(7) 0.045(2) Uani 1 1 d . . . . .
H15 H 0.407273 0.132008 1.081242 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5887(8) 0.3643(5) 0.8161(7) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.616275 0.370684 0.878847 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2490(8) 0.2335(4) 1.0322(7) 0.046(2) Uani 1 1 d . . . . .
H17 H 0.197517 0.254762 1.062493 0.055 Uiso 1 1 calc R U . . .
C3 C 0.5857(8) 0.1508(4) 0.5259(8) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.611862 0.146450 0.462461 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3599(8) 0.3400(5) 0.2990(7) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.393508 0.366789 0.260228 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5162(8) 0.1927(4) 0.5446(7) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.496447 0.217109 0.493719 0.055 Uiso 1 1 calc R U . . .
C47 C 0.1591(10) 0.3025(7) 0.7146(9) 0.069(4) Uani 1 1 d D . . . .
C48 C 0.1067(13) 0.2576(8) 0.6757(10) 0.087(5) Uani 1 1 d . . . . .
H48 H 0.034939 0.259538 0.671821 0.105 Uiso 1 1 calc R U . . .
C35 C 0.2848(9) 0.3065(5) 0.2630(8) 0.055(3) Uani 1 1 d . . . . .
H35 H 0.264972 0.310566 0.197134 0.066 Uiso 1 1 calc R U . . .
C30 C 0.6764(16) 0.4663(9) 0.3432(17) 0.060(7) Uani 0.5 1 d G U P B 1
H30 H 0.727078 0.489976 0.317335 0.072 Uiso 0.5 1 calc R U P B 1
C31 C 0.5861(17) 0.4888(7) 0.3760(17) 0.057(6) Uani 0.5 1 d G U P B 1
H31 H 0.575037 0.527877 0.372600 0.068 Uiso 0.5 1 calc R U P B 1
C32 C 0.5120(13) 0.4542(10) 0.4139(16) 0.054(6) Uani 0.5 1 d G U P B 1
H32 H 0.450290 0.469625 0.436321 0.065 Uiso 0.5 1 calc R U P B 1
C27 C 0.5282(17) 0.3971(9) 0.4189(16) 0.043(7) Uani 0.5 1 d DG U P B 1
C28 C 0.619(2) 0.3746(7) 0.3861(18) 0.049(7) Uani 0.5 1 d G U P B 1
H28 H 0.629623 0.335569 0.389513 0.058 Uiso 0.5 1 calc R U P B 1
C29 C 0.6926(16) 0.4092(10) 0.3482(18) 0.054(7) Uani 0.5 1 d G U P B 1
H29 H 0.754372 0.393821 0.325791 0.065 Uiso 0.5 1 calc R U P B 1
C8 C 0.537(2) 0.1045(10) 0.914(2) 0.037(7) Uani 0.55 1 d DG U P A 1
C9 C 0.5273(14) 0.0501(11) 0.880(2) 0.052(8) Uani 0.55 1 d G U P A 1
H9 H 0.472334 0.040458 0.838803 0.063 Uiso 0.55 1 calc R U P A 1
C10 C 0.5977(14) 0.0100(8) 0.9076(18) 0.050(6) Uani 0.55 1 d G U P A 1
H10 H 0.590886 -0.027149 0.884794 0.060 Uiso 0.55 1 calc R U P A 1
C11 C 0.6781(13) 0.0242(7) 0.9684(17) 0.048(6) Uani 0.55 1 d G U P A 1
H11 H 0.726245 -0.003287 0.987042 0.058 Uiso 0.55 1 calc R U P A 1
C12 C 0.6881(19) 0.0785(8) 1.002(2) 0.053(6) Uani 0.55 1 d G U P A 1
H12 H 0.743052 0.088183 1.043301 0.063 Uiso 0.55 1 calc R U P A 1
C13 C 0.618(3) 0.1187(7) 0.974(3) 0.048(6) Uani 0.55 1 d G U P A 1
H13 H 0.624501 0.155790 0.997310 0.058 Uiso 0.55 1 calc R U P A 1
C45 C 0.1287(11) 0.3934(10) 0.7659(17) 0.108(3) Uani 0.6 1 d G U P C 1
H45 H 0.196693 0.400283 0.747588 0.129 Uiso 0.6 1 calc R U P C 1
C41 C 0.0724(15) 0.4353(8) 0.8093(18) 0.108(3) Uani 0.6 1 d DG U P C 1
C42 C -0.0270(14) 0.4253(8) 0.8361(16) 0.108(3) Uani 0.6 1 d G U P C 1
H42 H -0.065495 0.453882 0.865744 0.129 Uiso 0.6 1 calc R U P C 1
C43 C -0.0703(11) 0.3733(8) 0.8195(15) 0.108(3) Uani 0.6 1 d G U P C 1
H43 H -0.138266 0.366458 0.837757 0.129 Uiso 0.6 1 calc R U P C 1
C44 C -0.0140(15) 0.3314(7) 0.7760(15) 0.108(3) Uani 0.6 1 d G U P C 1
H44 H -0.043558 0.295945 0.764686 0.129 Uiso 0.6 1 calc R U P C 1
C46 C 0.0855(14) 0.3415(9) 0.7493(15) 0.108(3) Uani 0.6 1 d DG U P C 1
O2 O 0.0751(14) 0.5173(9) 0.9030(13) 0.108(3) Uani 0.6 1 d D U P C 1
O1 O 0.2241(13) 0.4942(9) 0.8438(14) 0.108(3) Uani 0.6 1 d D U P C 1
C39 C 0.1353(19) 0.5654(12) 0.939(2) 0.108(3) Uani 0.6 1 d D U P C 1
H39A H 0.150384 0.590448 0.885080 0.162 Uiso 0.6 1 calc R U P C 1
H39B H 0.198713 0.551997 0.968073 0.162 Uiso 0.6 1 calc R U P C 1
H39C H 0.096420 0.585604 0.987998 0.162 Uiso 0.6 1 calc R U P C 1
C40 C 0.1308(15) 0.4841(10) 0.8428(19) 0.108(3) Uani 0.6 1 d D U P C 1
C23A C -0.003(5) 0.363(2) 0.773(3) 0.126(5) Uani 0.4 1 d . . P C 2
H23A H -0.056124 0.338089 0.758711 0.151 Uiso 0.4 1 calc R U P C 2
S22A S 0.1632(13) 0.4135(7) 0.7860(8) 0.126(5) Uani 0.4 1 d . . P C 2
C9A C 0.105221 0.349110 0.758600 0.126(5) Uani 0.4 1 d D . P C 2
C29A C -0.020(5) 0.418(2) 0.811(3) 0.126(5) Uani 0.4 1 d D . P C 2
H29A H -0.086728 0.431315 0.821726 0.151 Uiso 0.4 1 calc R U P C 2
C66 C 0.063(4) 0.449(2) 0.830(3) 0.126(5) Uani 0.4 1 d D . P C 2
H66 H 0.064487 0.484468 0.862313 0.151 Uiso 0.4 1 calc R U P C 2
C63 C -0.071(3) 0.136(3) 0.542(4) 0.176(9) Uiso 0.4 1 d G . P D 2
H63 H -0.140403 0.142828 0.528355 0.212 Uiso 0.4 1 calc R U P D 2
C64 C -0.034(4) 0.082(2) 0.536(4) 0.176(9) Uiso 0.4 1 d G . P D 2
H64 H -0.078088 0.051800 0.519103 0.212 Uiso 0.4 1 calc R U P D 2
C67 C 0.068(4) 0.0709(14) 0.556(4) 0.176(9) Uiso 0.4 1 d G . P D 2
C13A C 0.132(3) 0.1144(17) 0.581(4) 0.176(9) Uiso 0.4 1 d DG . P D 2
H13A H 0.201495 0.107140 0.594425 0.212 Uiso 0.4 1 calc R U P D 2
C68 C 0.095(4) 0.1685(15) 0.587(4) 0.176(9) Uiso 0.4 1 d G . P D 2
C72 C -0.006(4) 0.1791(18) 0.567(4) 0.176(9) Uiso 0.4 1 d G . P D 2
H72 H -0.031766 0.216014 0.570643 0.212 Uiso 0.4 1 calc R U P D 2
C50 C 0.0750(18) 0.168(2) 0.607(3) 0.142(4) Uani 0.6 1 d D U P D 1
S1 S 0.1125(9) 0.1051(5) 0.6129(8) 0.142(4) Uani 0.6 1 d D U P D 1
C52 C -0.0557(14) 0.1122(8) 0.547(3) 0.142(4) Uani 0.6 1 d D U P D 1
H52 H -0.115810 0.104017 0.511850 0.170 Uiso 0.6 1 calc R U P D 1
C51 C -0.025512 0.164221 0.573070 0.142(4) Uani 0.6 1 d D U P D 1
H51 H -0.068712 0.195743 0.568378 0.170 Uiso 0.6 1 calc R U P D 1
O6 O 0.168(3) 0.0036(18) 0.620(3) 0.176(9) Uiso 0.4 1 d D . P D 2
C55 C 0.083(4) 0.0179(16) 0.595(2) 0.176(9) Uiso 0.4 1 d D . P D 2
O5 O -0.003(3) -0.019(2) 0.599(3) 0.176(9) Uiso 0.4 1 d D . P D 2
C53 C 0.011(3) 0.0737(15) 0.579(3) 0.142(4) Uani 0.6 1 d D U P D 1
H53 H -0.000743 0.034667 0.581000 0.170 Uiso 0.6 1 calc R U P D 1
C54 C 0.045(4) -0.0720(17) 0.631(4) 0.176(9) Uiso 0.4 1 d D . P D 2
H54A H 0.114727 -0.064149 0.652396 0.265 Uiso 0.4 1 d R U P D 2
H54B H 0.007127 -0.087729 0.685336 0.265 Uiso 0.4 1 d R U P D 2
H54C H 0.046067 -0.098709 0.577626 0.265 Uiso 0.4 1 d R U P D 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 O3 2.152(8) . ?
Ir1 N3 2.042(8) . ?
Ir1 N1 2.046(8) . ?
Ir1 O4 2.140(8) . ?
Ir1 C20 1.986(10) . ?
Ir1 C1 1.990(11) . ?
Cl02 C23 1.748(11) . ?
Cl03 C4 1.735(11) . ?
O3 C49 1.284(17) . ?
N3 C26 1.332(12) . ?
N3 C38 1.385(12) . ?
N1 C7 1.337(12) . ?
N1 C19 1.390(12) . ?
O4 C47 1.269(15) . ?
N2 C7 1.372(12) . ?
N2 C14 1.382(12) . ?
N2 C56 1.422(15) . ?
N2 C8 1.419(13) . ?
N4 C26 1.373(11) . ?
N4 C33 1.397(12) . ?
N4 C71 1.421(13) . ?
N4 C27 1.423(13) . ?
C20 C25 1.439(13) . ?
C20 C21 1.400(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(14) . ?
C18 C17 1.390(14) . ?
C7 C6 1.435(13) . ?
C26 C25 1.442(13) . ?
C25 C24 1.394(14) . ?
C6 C1 1.419(13) . ?
C6 C5 1.372(14) . ?
C4 C5 1.413(14) . ?
C4 C3 1.382(15) . ?
C38 C37 1.384(15) . ?
C38 C33 1.397(14) . ?
C19 C14 1.398(14) . ?
C14 C15 1.401(13) . ?
C23 C24 1.365(14) . ?
C23 C22 1.377(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(14) . ?
C56 C59 1.3900 . ?
C56 C58 1.3900 . ?
C59 H59 0.9500 . ?
C59 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.390(15) . ?
C33 C34 1.386(13) . ?
C49 C48 1.43(2) . ?
C49 C68 1.46(4) . ?
C49 C50 1.52(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.366(14) . ?
C16 C17 1.406(14) . ?
C36 H36 0.9500 . ?
C36 C35 1.381(16) . ?
C1 C2 1.396(14) . ?
C24 H24 0.9500 . ?
C71 C60 1.3900 . ?
C71 C70 1.3900 . ?
C60 H60 0.9500 . ?
C60 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C0 1.3900 . ?
C0 H0 0.9500 . ?
C0 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C70 1.3900 . ?
C70 H70 0.9500 . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.389(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(15) . ?
C2 H2 0.9500 . ?
C47 C48 1.39(2) . ?
C47 C46 1.435(17) . ?
C47 C9A 1.461(14) . ?
C48 H48 0.9500 . ?
C35 H35 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C30 C29 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C45 H45 0.9500 . ?
C45 C41 1.3900 . ?
C45 C46 1.3900 . ?
C41 C42 1.3900 . ?
C41 C40 1.476(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C46 1.3900 . ?
O2 C39 1.486(18) . ?
O2 C40 1.372(17) . ?
O1 C40 1.256(17) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C23A H23A 0.9500 . ?
C23A C9A 1.48(6) . ?
C23A C29A 1.43(7) . ?
S22A C9A 1.766(18) . ?
S22A C66 1.70(5) . ?
C29A H29A 0.9500 . ?
C29A C66 1.36(2) . ?
C66 H66 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C63 C72 1.3900 . ?
C64 H64 0.9500 . ?
C64 C67 1.3900 . ?
C67 C13A 1.3900 . ?
C67 C55 1.40(5) . ?
C13A H13A 0.9500 . ?
C13A C68 1.3900 . ?
C68 C72 1.3900 . ?
C72 H72 0.9500 . ?
C50 S1 1.58(5) . ?
C50 C51 1.407(19) . ?
S1 C53 1.61(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.359(18) . ?
C52 C53 1.343(19) . ?
C51 H51 0.9500 . ?
O6 C55 1.22(2) . ?
C55 O5 1.448(14) . ?
O5 C54 1.49(2) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9799 . ?
C54 H54C 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
N3 Ir1 O3 97.8(3) . . ?
N3 Ir1 N1 171.0(3) . . ?
N3 Ir1 O4 89.5(3) . . ?
N1 Ir1 O3 87.9(3) . . ?
N1 Ir1 O4 97.7(3) . . ?
O4 Ir1 O3 87.6(3) . . ?
C20 Ir1 O3 176.8(3) . . ?
C20 Ir1 N3 80.0(4) . . ?
C20 Ir1 N1 94.7(4) . . ?
C20 Ir1 O4 90.1(3) . . ?
C20 Ir1 C1 91.4(4) . . ?
C1 Ir1 O3 91.0(3) . . ?
C1 Ir1 N3 93.0(4) . . ?
C1 Ir1 N1 79.9(3) . . ?
C1 Ir1 O4 177.3(3) . . ?
C49 O3 Ir1 124.1(9) . . ?
C26 N3 Ir1 114.1(6) . . ?
C26 N3 C38 107.5(8) . . ?
C38 N3 Ir1 137.9(7) . . ?
C7 N1 Ir1 114.1(6) . . ?
C7 N1 C19 108.0(8) . . ?
C19 N1 Ir1 137.8(7) . . ?
C47 O4 Ir1 125.9(9) . . ?
C7 N2 C14 107.3(8) . . ?
C7 N2 C56 130(2) . . ?
C7 N2 C8 126.2(17) . . ?
C14 N2 C56 123(2) . . ?
C14 N2 C8 126.3(16) . . ?
C26 N4 C33 107.3(8) . . ?
C26 N4 C71 130.5(12) . . ?
C26 N4 C27 128.6(12) . . ?
C33 N4 C71 121.8(11) . . ?
C33 N4 C27 123.7(12) . . ?
C25 C20 Ir1 116.6(7) . . ?
C21 C20 Ir1 128.4(7) . . ?
C21 C20 C25 115.0(9) . . ?
C19 C18 H18 121.6 . . ?
C19 C18 C17 116.9(9) . . ?
C17 C18 H18 121.6 . . ?
N1 C7 N2 110.2(8) . . ?
N1 C7 C6 118.0(9) . . ?
N2 C7 C6 131.9(9) . . ?
N3 C26 N4 110.6(8) . . ?
N3 C26 C25 118.8(8) . . ?
N4 C26 C25 130.6(9) . . ?
C20 C25 C26 110.2(8) . . ?
C24 C25 C20 122.0(9) . . ?
C24 C25 C26 127.6(9) . . ?
C1 C6 C7 111.8(9) . . ?
C5 C6 C7 124.7(9) . . ?
C5 C6 C1 123.4(9) . . ?
C5 C4 Cl03 119.0(8) . . ?
C3 C4 Cl03 120.9(8) . . ?
C3 C4 C5 120.1(10) . . ?
N3 C38 C33 108.5(9) . . ?
C37 C38 N3 132.2(10) . . ?
C37 C38 C33 119.3(9) . . ?
N1 C19 C14 107.3(8) . . ?
C18 C19 N1 131.7(9) . . ?
C18 C19 C14 121.0(9) . . ?
N2 C14 C19 107.3(8) . . ?
N2 C14 C15 130.8(9) . . ?
C19 C14 C15 121.9(9) . . ?
C24 C23 Cl02 118.9(9) . . ?
C24 C23 C22 122.4(10) . . ?
C22 C23 Cl02 118.6(8) . . ?
C20 C21 H21 118.3 . . ?
C20 C21 C22 123.4(9) . . ?
C22 C21 H21 118.3 . . ?
C59 C56 N2 118(2) . . ?
C59 C56 C58 120.0 . . ?
C58 C56 N2 121(2) . . ?
C56 C59 H59 120.0 . . ?
C56 C59 C62 120.0 . . ?
C62 C59 H59 120.0 . . ?
C59 C62 H62 120.0 . . ?
C61 C62 C59 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C57 120.0 . . ?
C57 C61 H61 120.0 . . ?
C61 C57 H57 120.0 . . ?
C58 C57 C61 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C58 H58 120.0 . . ?
C57 C58 C56 120.0 . . ?
C57 C58 H58 120.0 . . ?
C38 C37 H37 121.4 . . ?
C38 C37 C36 117.2(11) . . ?
C36 C37 H37 121.4 . . ?
N4 C33 C38 106.1(8) . . ?
C34 C33 N4 130.0(9) . . ?
C34 C33 C38 123.9(10) . . ?
O3 C49 C48 129.7(13) . . ?
O3 C49 C68 111(2) . . ?
O3 C49 C50 122(2) . . ?
C48 C49 C68 118(2) . . ?
C48 C49 C50 108(2) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(9) . . ?
C17 C16 H16 119.5 . . ?
C37 C36 H36 119.2 . . ?
C35 C36 C37 121.7(11) . . ?
C35 C36 H36 119.2 . . ?
C6 C1 Ir1 116.1(7) . . ?
C2 C1 Ir1 127.6(8) . . ?
C2 C1 C6 116.2(10) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.1(9) . . ?
C23 C24 H24 120.5 . . ?
C60 C71 N4 121.3(18) . . ?
C60 C71 C70 120.0 . . ?
C70 C71 N4 118.7(18) . . ?
C71 C60 H60 120.0 . . ?
C71 C60 C69 120.0 . . ?
C69 C60 H60 120.0 . . ?
C60 C69 H69 120.0 . . ?
C0 C69 C60 120.0 . . ?
C0 C69 H69 120.0 . . ?
C69 C0 H0 120.0 . . ?
C69 C0 C65 120.0 . . ?
C65 C0 H0 120.0 . . ?
C0 C65 H65 120.0 . . ?
C70 C65 C0 120.0 . . ?
C70 C65 H65 120.0 . . ?
C71 C70 H70 120.0 . . ?
C65 C70 C71 120.0 . . ?
C65 C70 H70 120.0 . . ?
C6 C5 C4 118.2(9) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 117.1(9) . . ?
C16 C15 H15 121.5 . . ?
C23 C22 C21 118.2(9) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C18 C17 C16 122.1(9) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.3(9) . . ?
C2 C3 H3 119.8 . . ?
C33 C34 H34 122.4 . . ?
C35 C34 C33 115.3(10) . . ?
C35 C34 H34 122.4 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(10) . . ?
C3 C2 H2 119.1 . . ?
O4 C47 C48 129.6(14) . . ?
O4 C47 C46 123.0(17) . . ?
O4 C47 C9A 109.5(12) . . ?
C48 C47 C46 107.4(15) . . ?
C48 C47 C9A 120.9(12) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 C49 122.8(14) . . ?
C47 C48 H48 118.6 . . ?
C36 C35 H35 118.7 . . ?
C34 C35 C36 122.6(10) . . ?
C34 C35 H35 118.7 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C27 C32 H32 120.0 . . ?
C32 C27 N4 123.5(18) . . ?
C28 C27 N4 116.5(18) . . ?
C28 C27 C32 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C9 C8 N2 120(2) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 N2 120(2) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C41 C45 H45 120.0 . . ?
C41 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C41 C40 115.5(15) . . ?
C42 C41 C45 120.0 . . ?
C42 C41 C40 123.2(15) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C46 120.0 . . ?
C46 C44 H44 120.0 . . ?
C45 C46 C47 111.2(16) . . ?
C44 C46 C47 128.4(16) . . ?
C44 C46 C45 120.0 . . ?
C40 O2 C39 111.6(19) . . ?
O2 C39 H39A 109.5 . . ?
O2 C39 H39B 109.5 . . ?
O2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 C40 C41 111.7(19) . . ?
O1 C40 C41 132(2) . . ?
O1 C40 O2 114(2) . . ?
C9A C23A H23A 122.6 . . ?
C29A C23A H23A 122.6 . . ?
C29A C23A C9A 115(5) . . ?
C66 S22A C9A 101(2) . . ?
C47 C9A C23A 135(3) . . ?
C47 C9A S22A 123.2(8) . . ?
C23A C9A S22A 101(3) . . ?
C23A C29A H29A 121.6 . . ?
C66 C29A C23A 117(6) . . ?
C66 C29A H29A 121.6 . . ?
S22A C66 H66 127.0 . . ?
C29A C66 S22A 106(4) . . ?
C29A C66 H66 127.0 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C72 120.0 . . ?
C72 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C67 120.0 . . ?
C67 C64 H64 120.0 . . ?
C64 C67 C13A 120.0 . . ?
C64 C67 C55 112(4) . . ?
C13A C67 C55 120(4) . . ?
C67 C13A H13A 120.0 . . ?
C68 C13A C67 120.0 . . ?
C68 C13A H13A 120.0 . . ?
C13A C68 C49 117(3) . . ?
C72 C68 C49 121(3) . . ?
C72 C68 C13A 120.0 . . ?
C63 C72 H72 120.0 . . ?
C68 C72 C63 120.0 . . ?
C68 C72 H72 120.0 . . ?
C49 C50 S1 112.1(17) . . ?
C51 C50 C49 143(4) . . ?
C51 C50 S1 105(3) . . ?
C50 S1 C53 99.7(13) . . ?
C51 C52 H52 124.5 . . ?
C53 C52 H52 124.5 . . ?
C53 C52 C51 111(2) . . ?
C50 C51 H51 122.7 . . ?
C52 C51 C50 115(2) . . ?
C52 C51 H51 122.7 . . ?
C67 C55 O5 117(4) . . ?
O6 C55 C67 120(4) . . ?
O6 C55 O5 123(3) . . ?
C55 O5 C54 102(2) . . ?
S1 C53 H53 125.8 . . ?
C52 C53 S1 108(2) . . ?
C52 C53 H53 125.8 . . ?
O5 C54 H54A 108.9 . . ?
O5 C54 H54B 109.8 . . ?
O5 C54 H54C 109.7 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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 O3 C49 C48 -1.6(18) . . . . ?
Ir1 O3 C49 C68 165(2) . . . . ?
Ir1 O3 C49 C50 177(2) . . . . ?
Ir1 N3 C26 N4 174.6(6) . . . . ?
Ir1 N3 C26 C25 -5.5(11) . . . . ?
Ir1 N3 C38 C37 5.8(19) . . . . ?
Ir1 N3 C38 C33 -172.5(8) . . . . ?
Ir1 N1 C7 N2 177.4(6) . . . . ?
Ir1 N1 C7 C6 -2.4(11) . . . . ?
Ir1 N1 C19 C18 6.0(18) . . . . ?
Ir1 N1 C19 C14 -176.0(7) . . . . ?
Ir1 O4 C47 C48 -0.3(18) . . . . ?
Ir1 O4 C47 C46 178.7(12) . . . . ?
Ir1 O4 C47 C9A 177.5(4) . . . . ?
Ir1 C20 C25 C26 1.4(10) . . . . ?
Ir1 C20 C25 C24 177.6(7) . . . . ?
Ir1 C20 C21 C22 -176.3(8) . . . . ?
Ir1 C1 C2 C3 -176.6(8) . . . . ?
Cl02 C23 C24 C25 -176.4(8) . . . . ?
Cl02 C23 C22 C21 177.2(8) . . . . ?
Cl03 C4 C5 C6 -178.4(8) . . . . ?
Cl03 C4 C3 C2 178.9(8) . . . . ?
O3 C49 C48 C47 -3(2) . . . . ?
O3 C49 C68 C13A 32(3) . . . . ?
O3 C49 C68 C72 -167(3) . . . . ?
O3 C49 C50 S1 27(4) . . . . ?
O3 C49 C50 C51 -155(4) . . . . ?
N3 C26 C25 C20 2.8(12) . . . . ?
N3 C26 C25 C24 -173.1(9) . . . . ?
N3 C38 C37 C36 179.5(11) . . . . ?
N3 C38 C33 N4 0.6(11) . . . . ?
N3 C38 C33 C34 -179.7(9) . . . . ?
N1 C7 C6 C1 0.8(13) . . . . ?
N1 C7 C6 C5 -175.4(9) . . . . ?
N1 C19 C14 N2 0.6(11) . . . . ?
N1 C19 C14 C15 -177.1(9) . . . . ?
O4 C47 C48 C49 4(2) . . . . ?
O4 C47 C46 C45 16.6(18) . . . . ?
O4 C47 C46 C44 -156.0(13) . . . . ?
O4 C47 C9A C23A -179(2) . . . . ?
O4 C47 C9A S22A 15.9(11) . . . . ?
N2 C7 C6 C1 -179.0(10) . . . . ?
N2 C7 C6 C5 4.8(18) . . . . ?
N2 C14 C15 C16 -177.0(10) . . . . ?
N2 C56 C59 C62 172(3) . . . . ?
N2 C56 C58 C57 -172(4) . . . . ?
N2 C8 C9 C10 -179(3) . . . . ?
N2 C8 C13 C12 179(3) . . . . ?
N4 C26 C25 C20 -177.4(9) . . . . ?
N4 C26 C25 C24 6.7(17) . . . . ?
N4 C33 C34 C35 179.6(10) . . . . ?
N4 C71 C60 C69 -180.0(19) . . . . ?
N4 C71 C70 C65 180.0(18) . . . . ?
N4 C27 C28 C29 179(2) . . . . ?
C20 C25 C24 C23 -0.2(15) . . . . ?
C20 C21 C22 C23 -1.5(16) . . . . ?
C18 C19 C14 N2 178.8(9) . . . . ?
C18 C19 C14 C15 1.1(16) . . . . ?
C7 N1 C19 C18 -179.0(11) . . . . ?
C7 N1 C19 C14 -1.1(11) . . . . ?
C7 N2 C14 C19 0.0(11) . . . . ?
C7 N2 C14 C15 177.5(11) . . . . ?
C7 N2 C56 C59 -72(3) . . . . ?
C7 N2 C56 C58 101(3) . . . . ?
C7 N2 C8 C9 -75(3) . . . . ?
C7 N2 C8 C13 106.1(18) . . . . ?
C7 C6 C1 Ir1 1.3(11) . . . . ?
C7 C6 C1 C2 -176.3(9) . . . . ?
C7 C6 C5 C4 175.7(10) . . . . ?
C26 N3 C38 C37 177.5(12) . . . . ?
C26 N3 C38 C33 -0.8(11) . . . . ?
C26 N4 C33 C38 -0.2(11) . . . . ?
C26 N4 C33 C34 -179.8(10) . . . . ?
C26 N4 C71 C60 63(2) . . . . ?
C26 N4 C71 C70 -117.1(15) . . . . ?
C26 N4 C27 C32 -97.7(19) . . . . ?
C26 N4 C27 C28 83.7(17) . . . . ?
C26 C25 C24 C23 175.3(10) . . . . ?
C25 C20 C21 C22 0.1(14) . . . . ?
C6 C1 C2 C3 0.7(14) . . . . ?
C4 C3 C2 C1 -1.1(16) . . . . ?
C38 N3 C26 N4 0.7(11) . . . . ?
C38 N3 C26 C25 -179.5(8) . . . . ?
C38 C37 C36 C35 1.4(18) . . . . ?
C38 C33 C34 C35 0.0(16) . . . . ?
C19 N1 C7 N2 1.1(11) . . . . ?
C19 N1 C7 C6 -178.7(9) . . . . ?
C19 C18 C17 C16 0.9(15) . . . . ?
C19 C14 C15 C16 0.2(15) . . . . ?
C14 N2 C7 N1 -0.7(11) . . . . ?
C14 N2 C7 C6 179.1(10) . . . . ?
C14 N2 C56 C59 104(2) . . . . ?
C14 N2 C56 C58 -83(2) . . . . ?
C14 N2 C8 C9 112.1(19) . . . . ?
C14 N2 C8 C13 -67(2) . . . . ?
C21 C20 C25 C26 -175.4(8) . . . . ?
C21 C20 C25 C24 0.8(13) . . . . ?
C56 N2 C7 N1 176(2) . . . . ?
C56 N2 C7 C6 -4(3) . . . . ?
C56 N2 C14 C19 -177(2) . . . . ?
C56 N2 C14 C15 1(3) . . . . ?
C56 C59 C62 C61 0.0 . . . . ?
C59 C56 C58 C57 0.0 . . . . ?
C59 C62 C61 C57 0.0 . . . . ?
C62 C61 C57 C58 0.0 . . . . ?
C61 C57 C58 C56 0.0 . . . . ?
C58 C56 C59 C62 0.0 . . . . ?
C37 C38 C33 N4 -178.0(9) . . . . ?
C37 C38 C33 C34 1.7(16) . . . . ?
C37 C36 C35 C34 0(2) . . . . ?
C33 N4 C26 N3 -0.3(11) . . . . ?
C33 N4 C26 C25 179.9(10) . . . . ?
C33 N4 C71 C60 -109.1(14) . . . . ?
C33 N4 C71 C70 71.0(17) . . . . ?
C33 N4 C27 C32 91.0(17) . . . . ?
C33 N4 C27 C28 -87.5(17) . . . . ?
C33 C38 C37 C36 -2.3(16) . . . . ?
C33 C34 C35 C36 -1.0(17) . . . . ?
C49 C68 C72 C63 -161(5) . . . . ?
C49 C50 S1 C53 177(3) . . . . ?
C49 C50 C51 C52 176(5) . . . . ?
C1 C6 C5 C4 -0.1(15) . . . . ?
C24 C23 C22 C21 2.1(17) . . . . ?
C71 N4 C26 N3 -173.1(17) . . . . ?
C71 N4 C26 C25 7(2) . . . . ?
C71 N4 C33 C38 173.4(16) . . . . ?
C71 N4 C33 C34 -6(2) . . . . ?
C71 C60 C69 C0 0.0 . . . . ?
C60 C71 C70 C65 0.0 . . . . ?
C60 C69 C0 C65 0.0 . . . . ?
C69 C0 C65 C70 0.0 . . . . ?
C0 C65 C70 C71 0.0 . . . . ?
C70 C71 C60 C69 0.0 . . . . ?
C5 C6 C1 Ir1 177.5(8) . . . . ?
C5 C6 C1 C2 -0.1(14) . . . . ?
C5 C4 C3 C2 1.0(16) . . . . ?
C15 C16 C17 C18 0.3(16) . . . . ?
C22 C23 C24 C25 -1.3(16) . . . . ?
C17 C18 C19 N1 176.1(10) . . . . ?
C17 C18 C19 C14 -1.6(14) . . . . ?
C17 C16 C15 C14 -0.8(15) . . . . ?
C3 C4 C5 C6 -0.4(16) . . . . ?
C48 C49 C68 C13A -159(2) . . . . ?
C48 C49 C68 C72 2(4) . . . . ?
C48 C49 C50 S1 -154(2) . . . . ?
C48 C49 C50 C51 24(6) . . . . ?
C48 C47 C46 C45 -164.3(12) . . . . ?
C48 C47 C46 C44 23(2) . . . . ?
C48 C47 C9A C23A -1(3) . . . . ?
C48 C47 C9A S22A -166.1(10) . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C31 C32 C27 N4 -178(2) . . . . ?
C31 C32 C27 C28 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C27 N4 C26 N3 -172.7(16) . . . . ?
C27 N4 C26 C25 7(2) . . . . ?
C27 N4 C33 C38 172.7(16) . . . . ?
C27 N4 C33 C34 -7(2) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C8 N2 C7 N1 -174.9(18) . . . . ?
C8 N2 C7 C6 5(2) . . . . ?
C8 N2 C14 C19 174.2(18) . . . . ?
C8 N2 C14 C15 -8(2) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C45 C41 C42 C43 0.0 . . . . ?
C45 C41 C40 O2 -166.4(18) . . . . ?
C45 C41 C40 O1 -4(4) . . . . ?
C41 C45 C46 C47 -173.3(18) . . . . ?
C41 C45 C46 C44 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C41 C40 O2 0(3) . . . . ?
C42 C41 C40 O1 163(3) . . . . ?
C42 C43 C44 C46 0.0 . . . . ?
C43 C44 C46 C47 172(2) . . . . ?
C43 C44 C46 C45 0.0 . . . . ?
C46 C47 C48 C49 -174.8(14) . . . . ?
C46 C45 C41 C42 0.0 . . . . ?
C46 C45 C41 C40 167(2) . . . . ?
C39 O2 C40 C41 178(2) . . . . ?
C39 O2 C40 O1 12(3) . . . . ?
C40 C41 C42 C43 -166(3) . . . . ?
C23A C29A C66 S22A 8(5) . . . . ?
C9A C47 C48 C49 -173.3(10) . . . . ?
C9A C23A C29A C66 -1(6) . . . . ?
C9A S22A C66 C29A -10(4) . . . . ?
C29A C23A C9A C47 -173(2) . . . . ?
C29A C23A C9A S22A -6(4) . . . . ?
C66 S22A C9A C47 178.1(18) . . . . ?
C66 S22A C9A C23A 9(2) . . . . ?
C63 C64 C67 C13A 0.0 . . . . ?
C63 C64 C67 C55 149(3) . . . . ?
C64 C63 C72 C68 0.0 . . . . ?
C64 C67 C13A C68 0.0 . . . . ?
C64 C67 C55 O6 -177(3) . . . . ?
C64 C67 C55 O5 7(3) . . . . ?
C67 C13A C68 C49 161(5) . . . . ?
C67 C13A C68 C72 0.0 . . . . ?
C67 C55 O5 C54 173(3) . . . . ?
C13A C67 C55 O6 -27(4) . . . . ?
C13A C67 C55 O5 157(3) . . . . ?
C13A C68 C72 C63 0.0 . . . . ?
C68 C49 C48 C47 -170(3) . . . . ?
C72 C63 C64 C67 0.0 . . . . ?
C50 C49 C48 C47 178(2) . . . . ?
C50 S1 C53 C52 9(4) . . . . ?
S1 C50 C51 C52 -6(4) . . . . ?
C51 C50 S1 C53 -2(3) . . . . ?
C51 C52 C53 S1 -13(4) . . . . ?
O6 C55 O5 C54 -3(2) . . . . ?
C55 C67 C13A C68 -147(4) . . . . ?
C53 C52 C51 C50 13(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9307(12)
2 0.0693(12)

####################################################################### 
# 
# 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_st316
_database_code_depnum_ccdc_archive 'CCDC 2291037'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C55 H35 F6 Ir N4 O4 S, 0.5(C H2 Cl2), 0.5(C H4 O)'
_chemical_formula_sum            'C56 H38 Cl F6 Ir N4 O4.50 S'
_chemical_formula_weight         1212.61
_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      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                   11.6380(3)
_cell_length_b                   12.0786(4)
_cell_length_c                   18.5157(5)
_cell_angle_alpha                91.2080(10)
_cell_angle_beta                 96.2940(10)
_cell_angle_gamma                100.4940(10)
_cell_volume                     2541.56(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0574 before and 0.0407 after correction.
The Ratio of minimum to maximum transmission is 0.8838.
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    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         1.995
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                9851
_reflns_number_total             10384
_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 V8.40A (Bruker, 2019)'
_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 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10384
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+12.4310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1179
_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
 C66-O5
 1.4 with sigma of 0.02
 Cl5A-C9B \\sim Cl2B-C9B
 with sigma of 0.02
 N4-C29 \\sim N4-C61
 with sigma of 0.02
 C48-C49 \\sim C65-C49
 with sigma of 0.02
 F0-C24 \\sim F3-C24 \\sim F4-C24 \\sim F1-C24 \\sim F2-C24 \\sim F5-C24
 with sigma of 0.02
 F1-C24 \\sim F4-C24 \\sim F3-C24 \\sim F0-C24 \\sim F5-C24 \\sim F2-C24
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl5A) \\sim Ueq, Uanis(C9B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C41) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F0) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl5A) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C55) = Uanis(C54)
Uanis(O2) = Uanis(C41) = Uanis(O1)
Uanis(C29) = Uanis(C34) = Uanis(C33) = Uanis(C32) = Uanis(C31) = Uanis(C30) =
Uanis(C57) = Uanis(C62) = Uanis(C61) = Uanis(C64) = Uanis(C60) = Uanis(C58)
Uanis(F00D) = Uanis(F27) = Uanis(F00N) = Uanis(F14) = Uanis(F007) = Uanis(F25)
Uanis(C47) = Uanis(C48) = Uanis(C46) = Uanis(C45) = Uanis(C44) = Uanis(C43) =
Uanis(C56) = Uanis(C67) = Uanis(C3B) = Uanis(C59) = Uanis(C65) = Uanis(C63)
Uanis(O1) = Uanis(C42) = Uanis(O2) = Uanis(C41)
Uanis(F2) = Uanis(F1) = Uanis(F0) = Uanis(F3) = Uanis(F4) = Uanis(F5)
4. Others
 Fixed Sof: F2(0.4) F007(0.5) F1(0.4) F0(0.6) F00D(0.5) F00N(0.5) C47(0.3)
 H47(0.3) C48(0.3) C46(0.3) H46(0.3) C45(0.3) H45(0.3) C44(0.3) H44(0.3)
 C43(0.3) C56(0.7) C67(0.7) H67(0.7) C3B(0.7) H3B(0.7) C59(0.7) H59(0.7)
 C65(0.7) C63(0.7) H63(0.7) C29(0.5) C34(0.5) H34(0.5) C33(0.5) H33(0.5)
 C32(0.5) H32(0.5) C31(0.5) H31(0.5) C30(0.5) H30(0.5) C57(0.5) H57(0.5)
 C62(0.5) H62(0.5) C61(0.5) C64(0.5) H64(0.5) C60(0.5) H60(0.5) C58(0.5)
 H58(0.5) F14(0.5) F25(0.5) F27(0.5) Cl2B(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5)
 Cl5A(0.5) O5(0.5) H5A(0.5) C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) F3(0.4)
 F4(0.6) F5(0.6)
 Fixed X: O5(-0.12621)
 Fixed Y: O5(-0.27383)
 Fixed Z: O5(0.25608)
5.a Secondary CH2 refined with riding coordinates:
 C9B(H9BA,H9BB)
5.b Aromatic/amide H refined with riding coordinates:
 C47(H47), C46(H46), C45(H45), C44(H44), C67(H67), C3B(H3B), C59(H59),
 C63(H63), C36(H36), C26(H26), C25(H25), C34(H34), C33(H33), C32(H32), C31(H31),
  C30(H30), C39(H39), C14(H14), C2(H2), C53(H53), C22(H22), C50(H50), C16(H16),
 C19(H19), C5(H5), C13(H13), C37(H37), C18(H18), C17(H17), C54(H54), C10(H10),
 C6(H6), C38(H38), C12(H12), C11(H11), C55(H55), C57(H57), C62(H62), C64(H64),
 C60(H60), C58(H58)
5.c Fitted hexagon refined as free rotating group:
 C47(C48,C46,C45,C44,C43), C56(C67,C3B,C59,C65,C63), C29(C34,C33,C32,C31,C30),
 C57(C62,C61,C64,C60,C58)
5.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C66(H66A,H66B,H66C)
5.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_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 -0.42691(2) -0.38854(2) 0.76512(2) 0.02534(8) Uani 1 1 d . . . . .
S002 S -0.6763(2) -0.7222(2) 0.64482(13) 0.0736(6) Uani 1 1 d . . . . .
O3 O -0.5248(3) -0.5196(3) 0.69238(19) 0.0294(8) Uani 1 1 d . . . . .
O4 O -0.2916(3) -0.3731(3) 0.6967(2) 0.0309(8) Uani 1 1 d . . . . .
F2 F 0.0168(9) -0.1507(14) 0.9675(5) 0.0401(7) Uani 0.4 1 d D . P A 1
N3 N -0.4743(4) -0.2565(4) 0.7105(2) 0.0271(9) Uani 1 1 d . . . . .
F007 F -0.7934(15) -0.2162(15) 0.8930(6) 0.0552(11) Uani 0.5 1 d . . P B 1
F1 F -0.0959(11) -0.0849(8) 1.0343(5) 0.0401(7) Uani 0.4 1 d D . P A 1
N1 N -0.3795(4) -0.5143(4) 0.8252(2) 0.0286(9) Uani 1 1 d . . . . .
N4 N -0.4297(4) -0.0763(4) 0.6848(2) 0.0303(10) Uani 1 1 d D . . . .
N2 N -0.4289(4) -0.6632(4) 0.8901(3) 0.0335(10) Uani 1 1 d . . . . .
F0 F -0.0971(6) -0.2880(5) 1.0079(3) 0.0401(7) Uani 0.6 1 d D U P A 2
F00D F -0.8991(11) -0.3603(12) 0.9340(6) 0.0552(11) Uani 0.5 1 d . . P B 1
C35 C -0.5209(5) -0.1262(5) 0.6324(3) 0.0312(11) Uani 1 1 d . . . . .
C23 C -0.1770(5) -0.1714(5) 0.9205(3) 0.0309(11) Uani 1 1 d . . . . .
C28 C -0.4054(5) -0.1578(4) 0.7306(3) 0.0293(11) Uani 1 1 d . . . . .
C8 C -0.4631(5) -0.5700(4) 0.8603(3) 0.0302(11) Uani 1 1 d . . . . .
C21 C -0.3267(5) -0.2611(4) 0.8252(3) 0.0279(11) Uani 1 1 d . . . . .
C52 C -0.5712(5) -0.6527(5) 0.5976(3) 0.0338(12) Uani 1 1 d . . . . .
C27 C -0.3224(5) -0.1532(5) 0.7955(3) 0.0301(11) Uani 1 1 d . . . . .
C1 C -0.5585(5) -0.4174(4) 0.8273(3) 0.0289(11) Uani 1 1 d . . . . .
F00N F -0.9105(9) -0.3377(7) 0.8164(7) 0.0552(11) Uani 0.5 1 d . . P B 1
C40 C -0.5479(5) -0.2399(4) 0.6494(3) 0.0269(10) Uani 1 1 d . . . . .
C47 C -0.1827(12) -0.4224(18) 0.5232(10) 0.0469(8) Uani 0.3 1 d G . P C 1
H47 H -0.249465 -0.465072 0.494597 0.056 Uiso 0.3 1 calc R U P C 1
C48 C -0.1904(11) -0.3902(17) 0.5948(11) 0.0469(8) Uani 0.3 1 d DG . P C 1
C46 C -0.0927(14) -0.3277(14) 0.6367(8) 0.0469(8) Uani 0.3 1 d G . P C 1
H46 H -0.097982 -0.305789 0.685596 0.056 Uiso 0.3 1 calc R U P C 1
C45 C 0.0126(11) -0.2974(14) 0.6070(8) 0.0469(8) Uani 0.3 1 d G . P C 1
H45 H 0.079313 -0.254646 0.635579 0.056 Uiso 0.3 1 calc R U P C 1
C44 C 0.0202(11) -0.3295(14) 0.5354(8) 0.0469(8) Uani 0.3 1 d G . P C 1
H44 H 0.092221 -0.308716 0.515070 0.056 Uiso 0.3 1 calc R U P C 1
C43 C -0.0774(14) -0.3920(15) 0.4935(7) 0.0469(8) Uani 0.3 1 d G . P C 1
C56 C -0.0879(6) -0.3626(6) 0.4875(3) 0.0469(8) Uani 0.7 1 d G . P C 2
C67 C -0.0115(5) -0.2669(5) 0.5177(3) 0.0469(8) Uani 0.7 1 d G . P C 2
H67 H 0.049336 -0.230117 0.491560 0.056 Uiso 0.7 1 calc R U P C 2
C3B C -0.0240(5) -0.2249(5) 0.5863(3) 0.0469(8) Uani 0.7 1 d G . P C 2
H3B H 0.028195 -0.159390 0.607021 0.056 Uiso 0.7 1 calc R U P C 2
C59 C -0.1130(6) -0.2786(6) 0.6246(3) 0.0469(8) Uani 0.7 1 d G . P C 2
H59 H -0.121566 -0.249906 0.671500 0.056 Uiso 0.7 1 calc R U P C 2
C65 C -0.1894(6) -0.3744(7) 0.5943(4) 0.0469(8) Uani 0.7 1 d DG . P C 2
C63 C -0.1768(7) -0.4164(6) 0.5258(5) 0.0469(8) Uani 0.7 1 d G . P C 2
H63 H -0.229047 -0.481879 0.505058 0.056 Uiso 0.7 1 calc R U P C 2
C51 C -0.4915(5) -0.5525(4) 0.6339(3) 0.0266(10) Uani 1 1 d . . . . .
C36 C -0.5783(6) -0.0826(5) 0.5735(3) 0.0371(13) Uani 1 1 d . . . . .
H36 H -0.559146 -0.005301 0.562782 0.045 Uiso 1 1 calc R U . . .
C26 C -0.2482(5) -0.0566(5) 0.8281(3) 0.0349(12) Uani 1 1 d . . . . .
H26 H -0.248491 0.014620 0.807266 0.042 Uiso 1 1 calc R U . . .
C9 C -0.5012(6) -0.7569(4) 0.9210(3) 0.0337(12) Uani 1 1 d . . . . .
C25 C -0.1747(5) -0.0655(5) 0.8906(3) 0.0345(12) Uani 1 1 d . . . . .
H25 H -0.123250 -0.000813 0.913014 0.041 Uiso 1 1 calc R U . . .
C29 C -0.3665(13) 0.0333(6) 0.6825(9) 0.0415(9) Uani 0.5 1 d DG . P D 1
C34 C -0.2541(13) 0.0584(6) 0.6613(9) 0.0415(9) Uani 0.5 1 d G . P D 1
H34 H -0.215044 -0.000750 0.648992 0.050 Uiso 0.5 1 calc R U P D 1
C33 C -0.1987(9) 0.1700(7) 0.6581(7) 0.0415(9) Uani 0.5 1 d G . P D 1
H33 H -0.121878 0.187185 0.643562 0.050 Uiso 0.5 1 calc R U P D 1
C32 C -0.2558(8) 0.2566(5) 0.6761(6) 0.0415(9) Uani 0.5 1 d G . P D 1
H32 H -0.217992 0.332864 0.673882 0.050 Uiso 0.5 1 calc R U P D 1
C31 C -0.3683(8) 0.2315(8) 0.6973(6) 0.0415(9) Uani 0.5 1 d G . P D 1
H31 H -0.407273 0.290609 0.709631 0.050 Uiso 0.5 1 calc R U P D 1
C30 C -0.4236(9) 0.1198(10) 0.7005(7) 0.0415(9) Uani 0.5 1 d G . P D 1
H30 H -0.500440 0.102674 0.715061 0.050 Uiso 0.5 1 calc R U P D 1
C39 C -0.6361(5) -0.3144(5) 0.6066(3) 0.0330(12) Uani 1 1 d . . . . .
H39 H -0.654998 -0.391766 0.617221 0.040 Uiso 1 1 calc R U . . .
C14 C -0.4947(6) -0.7659(6) 0.9946(3) 0.0436(15) Uani 1 1 d . . . . .
H14 H -0.446788 -0.708684 1.026269 0.052 Uiso 1 1 calc R U . . .
C49 C -0.2978(5) -0.4215(4) 0.6348(3) 0.0274(11) Uani 1 1 d D . . . .
C7 C -0.5657(5) -0.5190(4) 0.8655(3) 0.0305(11) Uani 1 1 d . . . . .
C2 C -0.6484(5) -0.3565(5) 0.8326(3) 0.0320(11) Uani 1 1 d . . . . .
H2 H -0.647511 -0.288612 0.807433 0.038 Uiso 1 1 calc R U . . .
C53 C -0.5715(5) -0.7025(5) 0.5297(3) 0.0374(13) Uani 1 1 d . . . . .
H53 H -0.518207 -0.673603 0.496343 0.045 Uiso 1 1 calc R U . . .
C20 C -0.2834(5) -0.5692(5) 0.8340(3) 0.0328(12) Uani 1 1 d . . . . .
C3 C -0.7394(6) -0.3939(5) 0.8742(3) 0.0390(13) Uani 1 1 d . . . . .
C22 C -0.2506(5) -0.2667(4) 0.8891(3) 0.0288(11) Uani 1 1 d . . . . .
H22 H -0.249941 -0.337100 0.910894 0.035 Uiso 1 1 calc R U . . .
C50 C -0.3899(5) -0.5064(5) 0.6029(3) 0.0318(11) Uani 1 1 d . . . . .
H50 H -0.382342 -0.535064 0.555836 0.038 Uiso 1 1 calc R U . . .
C15 C -0.3152(5) -0.6640(5) 0.8738(3) 0.0344(12) Uani 1 1 d . . . . .
C16 C -0.2395(6) -0.7392(5) 0.8906(4) 0.0427(14) Uani 1 1 d . . . . .
H16 H -0.262277 -0.804956 0.916676 0.051 Uiso 1 1 calc R U . . .
C19 C -0.1721(5) -0.5429(5) 0.8108(3) 0.0381(13) Uani 1 1 d . . . . .
H19 H -0.149898 -0.477709 0.784091 0.046 Uiso 1 1 calc R U . . .
C5 C -0.7455(6) -0.4942(6) 0.9106(4) 0.0472(16) Uani 1 1 d . . . . .
H5 H -0.808728 -0.518875 0.938328 0.057 Uiso 1 1 calc R U . . .
C13 C -0.5597(7) -0.8607(7) 1.0223(4) 0.057(2) Uani 1 1 d . . . . .
H13 H -0.556650 -0.868034 1.073410 0.069 Uiso 1 1 calc R U . . .
C24 C -0.0948(5) -0.1789(4) 0.9879(3) 0.0363(13) Uani 1 1 d D . . . .
C37 C -0.6647(6) -0.1564(6) 0.5312(4) 0.0450(15) Uani 1 1 d . . . . .
H37 H -0.704987 -0.130002 0.489565 0.054 Uiso 1 1 calc R U . . .
C18 C -0.0956(6) -0.6155(6) 0.8283(4) 0.0460(16) Uani 1 1 d . . . . .
H18 H -0.018700 -0.599816 0.813779 0.055 Uiso 1 1 calc R U . . .
C17 C -0.1300(6) -0.7129(6) 0.8674(4) 0.0479(16) Uani 1 1 d . . . . .
H17 H -0.075633 -0.761894 0.877963 0.058 Uiso 1 1 calc R U . . .
C54 C -0.6596(7) -0.8014(6) 0.5145(6) 0.0711(19) Uani 1 1 d . . . . .
H54 H -0.672876 -0.845185 0.470113 0.085 Uiso 1 1 calc R U . . .
C4 C -0.8329(6) -0.3240(6) 0.8789(4) 0.0479(16) Uani 1 1 d . . . . .
C10 C -0.5707(8) -0.8387(7) 0.8752(4) 0.065(2) Uani 1 1 d . . . . .
H10 H -0.575012 -0.831539 0.824001 0.078 Uiso 1 1 calc R U . . .
C6 C -0.6595(6) -0.5567(5) 0.9061(3) 0.0408(14) Uani 1 1 d . . . . .
H6 H -0.663092 -0.625533 0.930316 0.049 Uiso 1 1 calc R U . . .
C38 C -0.6947(6) -0.2708(5) 0.5483(3) 0.0422(14) Uani 1 1 d . . . . .
H38 H -0.756842 -0.318755 0.518941 0.051 Uiso 1 1 calc R U . . .
C12 C -0.6266(8) -0.9417(6) 0.9776(5) 0.062(2) Uani 1 1 d . . . . .
H12 H -0.668778 -1.006772 0.997293 0.074 Uiso 1 1 calc R U . . .
C11 C -0.6347(10) -0.9318(7) 0.9040(6) 0.085(3) Uani 1 1 d . . . . .
H11 H -0.684066 -0.988583 0.872679 0.102 Uiso 1 1 calc R U . . .
C55 C -0.7257(7) -0.8260(7) 0.5753(6) 0.0711(19) Uani 1 1 d . . . . .
H55 H -0.787052 -0.889124 0.577385 0.32(13) Uiso 1 1 calc R . . . .
O2 O -0.1385(8) -0.4968(8) 0.3923(5) 0.1204(19) Uani 1 1 d . U . . .
C57 C -0.3374(8) 0.2368(8) 0.6822(6) 0.0415(9) Uani 0.5 1 d G . P D 2
H57 H -0.366822 0.304111 0.689373 0.050 Uiso 0.5 1 calc R U P D 2
C62 C -0.4082(9) 0.1327(10) 0.6893(7) 0.0415(9) Uani 0.5 1 d G . P D 2
H62 H -0.486076 0.128806 0.701341 0.050 Uiso 0.5 1 calc R U P D 2
C61 C -0.3651(13) 0.0343(7) 0.6788(9) 0.0415(9) Uani 0.5 1 d DG . P D 2
C64 C -0.2512(13) 0.0400(6) 0.6612(9) 0.0415(9) Uani 0.5 1 d G . P D 2
H64 H -0.221705 -0.027322 0.653986 0.050 Uiso 0.5 1 calc R U P D 2
C60 C -0.1803(9) 0.1441(8) 0.6541(7) 0.0415(9) Uani 0.5 1 d G . P D 2
H60 H -0.102450 0.147982 0.642019 0.050 Uiso 0.5 1 calc R U P D 2
C58 C -0.2234(8) 0.2425(5) 0.6646(6) 0.0415(9) Uani 0.5 1 d G . P D 2
H58 H -0.175006 0.313699 0.659712 0.050 Uiso 0.5 1 calc R U P D 2
F14 F -0.8813(9) -0.2980(7) 0.8136(7) 0.0552(11) Uani 0.5 1 d . . P B 2
F25 F -0.7830(14) -0.2210(15) 0.9133(6) 0.0552(11) Uani 0.5 1 d . . P B 2
F27 F -0.9242(11) -0.3672(12) 0.9129(6) 0.0552(11) Uani 0.5 1 d . . P B 2
O1 O -0.0053(8) -0.3507(8) 0.3770(5) 0.1204(19) Uani 1 1 d . U . . .
C41 C -0.1098(12) -0.5118(12) 0.3227(7) 0.1204(19) Uani 1 1 d . U . . .
H41A H -0.024285 -0.492599 0.322846 0.181 Uiso 1 1 calc R U . . .
H41B H -0.147482 -0.462895 0.289919 0.181 Uiso 1 1 calc R U . . .
H41C H -0.137426 -0.590677 0.305917 0.181 Uiso 1 1 calc R U . . .
Cl2B Cl -0.2305(6) 0.0727(6) 0.2752(3) 0.1018(19) Uani 0.5 1 d D . P E 2
C9B C -0.102(2) 0.0488(18) 0.2353(15) 0.115(8) Uani 0.5 1 d D U P E 2
H9BA H -0.111409 0.064527 0.182918 0.137 Uiso 0.5 1 calc R U P E 2
H9BB H -0.032117 0.102562 0.258508 0.137 Uiso 0.5 1 calc R U P E 2
Cl5A Cl -0.0748(7) -0.0882(8) 0.2445(4) 0.136(3) Uani 0.5 1 d D U P E 2
O5 O -0.126210 -0.273830 0.256080 0.133(7) Uani 0.5 1 d D U P F 1
H5A H -0.172215 -0.333418 0.263768 0.200 Uiso 0.5 1 calc R U P F 1
C66 C -0.178(2) -0.1782(17) 0.2725(12) 0.096(7) Uani 0.5 1 d D . P F 1
H66A H -0.155519 -0.118465 0.238984 0.145 Uiso 0.5 1 calc R U P F 1
H66B H -0.150116 -0.150226 0.322609 0.145 Uiso 0.5 1 calc R U P F 1
H66C H -0.263945 -0.200689 0.267183 0.145 Uiso 0.5 1 calc R U P F 1
C42 C -0.0720(13) -0.3999(12) 0.4148(7) 0.1204(19) Uani 1 1 d . . . . .
F3 F -0.1320(8) -0.2687(8) 1.0276(5) 0.0401(7) Uani 0.4 1 d D . P A 1
F4 F -0.1105(7) -0.1176(5) 1.0444(3) 0.0401(7) Uani 0.6 1 d D . P A 2
F5 F 0.0184(6) -0.1554(9) 0.9834(3) 0.0401(7) Uani 0.6 1 d D . 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 O3 2.130(4) . ?
Ir1 O4 2.112(4) . ?
Ir1 N3 2.033(4) . ?
Ir1 N1 2.023(4) . ?
Ir1 C21 1.989(5) . ?
Ir1 C1 2.000(6) . ?
S002 C52 1.690(6) . ?
S002 C55 1.751(10) . ?
O3 C51 1.270(7) . ?
O4 C49 1.265(6) . ?
F2 C24 1.377(11) . ?
N3 C28 1.330(7) . ?
N3 C40 1.384(6) . ?
F007 C4 1.310(19) . ?
F1 C24 1.412(10) . ?
N1 C8 1.318(7) . ?
N1 C20 1.397(7) . ?
N4 C35 1.395(7) . ?
N4 C28 1.361(7) . ?
N4 C29 1.397(8) . ?
N4 C61 1.422(7) . ?
N2 C8 1.368(7) . ?
N2 C9 1.451(7) . ?
N2 C15 1.390(8) . ?
F0 C24 1.372(8) . ?
F00D C4 1.376(16) . ?
C35 C40 1.403(8) . ?
C35 C36 1.380(8) . ?
C23 C25 1.401(8) . ?
C23 C22 1.378(8) . ?
C23 C24 1.503(7) . ?
C28 C27 1.451(7) . ?
C8 C7 1.451(8) . ?
C21 C27 1.419(7) . ?
C21 C22 1.410(7) . ?
C52 C51 1.482(7) . ?
C52 C53 1.382(8) . ?
C27 C26 1.399(8) . ?
C1 C7 1.423(7) . ?
C1 C2 1.395(8) . ?
F00N C4 1.376(15) . ?
C40 C39 1.395(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C47 C43 1.3900 . ?
C48 C46 1.3900 . ?
C48 C49 1.516(11) . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 C42 1.468(18) . ?
C56 C67 1.3900 . ?
C56 C63 1.3900 . ?
C56 C42 1.452(13) . ?
C67 H67 0.9500 . ?
C67 C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C65 1.3900 . ?
C65 C63 1.3900 . ?
C65 C49 1.562(7) . ?
C63 H63 0.9500 . ?
C51 C50 1.400(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.381(8) . ?
C9 C14 1.365(8) . ?
C9 C10 1.368(9) . ?
C25 H25 0.9500 . ?
C29 C34 1.3900 . ?
C29 C30 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.379(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.394(10) . ?
C49 C50 1.408(7) . ?
C7 C6 1.406(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.426(9) . ?
C20 C15 1.391(8) . ?
C20 C19 1.393(9) . ?
C3 C5 1.394(9) . ?
C3 C4 1.502(9) . ?
C22 H22 0.9500 . ?
C50 H50 0.9500 . ?
C15 C16 1.393(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.340(12) . ?
C24 F3 1.354(9) . ?
C24 F4 1.317(8) . ?
C24 F5 1.308(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.413(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.414(9) . ?
C17 H17 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.438(14) . ?
C4 F14 1.346(15) . ?
C4 F25 1.383(19) . ?
C4 F27 1.325(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(11) . ?
C6 H6 0.9500 . ?
C38 H38 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.365(13) . ?
C11 H11 0.9500 . ?
C55 H55 0.9500 . ?
O2 C41 1.382(13) . ?
O2 C42 1.312(14) . ?
C57 H57 0.9500 . ?
C57 C62 1.3900 . ?
C57 C58 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C58 1.3900 . ?
C58 H58 0.9500 . ?
O1 C42 1.188(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Cl2B C9B 1.810(17) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B Cl5A 1.747(17) . ?
O5 H5A 0.8400 . ?
O5 C66 1.439(16) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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 88.13(14) . . ?
N3 Ir1 O3 97.42(16) . . ?
N3 Ir1 O4 84.48(16) . . ?
N1 Ir1 O3 85.53(16) . . ?
N1 Ir1 O4 97.64(17) . . ?
N1 Ir1 N3 176.44(17) . . ?
C21 Ir1 O3 174.46(18) . . ?
C21 Ir1 O4 86.71(18) . . ?
C21 Ir1 N3 80.09(19) . . ?
C21 Ir1 N1 97.14(19) . . ?
C21 Ir1 C1 97.7(2) . . ?
C1 Ir1 O3 87.59(18) . . ?
C1 Ir1 O4 175.00(18) . . ?
C1 Ir1 N3 98.6(2) . . ?
C1 Ir1 N1 79.5(2) . . ?
C52 S002 C55 92.8(4) . . ?
C51 O3 Ir1 125.0(3) . . ?
C49 O4 Ir1 126.2(3) . . ?
C28 N3 Ir1 113.9(3) . . ?
C28 N3 C40 107.4(4) . . ?
C40 N3 Ir1 137.8(4) . . ?
C8 N1 Ir1 114.9(4) . . ?
C8 N1 C20 108.0(5) . . ?
C20 N1 Ir1 136.6(4) . . ?
C35 N4 C29 124.4(7) . . ?
C35 N4 C61 122.3(7) . . ?
C28 N4 C35 107.5(4) . . ?
C28 N4 C29 127.6(7) . . ?
C28 N4 C61 129.2(7) . . ?
C8 N2 C9 127.8(5) . . ?
C8 N2 C15 107.5(5) . . ?
C15 N2 C9 123.8(5) . . ?
N4 C35 C40 105.8(4) . . ?
C36 C35 N4 131.5(5) . . ?
C36 C35 C40 122.6(5) . . ?
C25 C23 C24 117.8(5) . . ?
C22 C23 C25 121.8(5) . . ?
C22 C23 C24 120.3(5) . . ?
N3 C28 N4 111.0(4) . . ?
N3 C28 C27 117.6(5) . . ?
N4 C28 C27 131.4(5) . . ?
N1 C8 N2 110.5(5) . . ?
N1 C8 C7 116.7(5) . . ?
N2 C8 C7 132.5(5) . . ?
C27 C21 Ir1 115.5(4) . . ?
C22 C21 Ir1 127.7(4) . . ?
C22 C21 C27 116.4(5) . . ?
C51 C52 S002 117.7(4) . . ?
C53 C52 S002 112.8(4) . . ?
C53 C52 C51 129.5(6) . . ?
C21 C27 C28 111.3(5) . . ?
C26 C27 C28 126.3(5) . . ?
C26 C27 C21 122.4(5) . . ?
C7 C1 Ir1 114.6(4) . . ?
C2 C1 Ir1 128.3(4) . . ?
C2 C1 C7 116.8(5) . . ?
N3 C40 C35 108.3(5) . . ?
N3 C40 C39 131.3(5) . . ?
C39 C40 C35 120.5(5) . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C43 120.0 . . ?
C43 C47 H47 120.0 . . ?
C47 C48 C49 125.5(11) . . ?
C46 C48 C47 120.0 . . ?
C46 C48 C49 114.5(11) . . ?
C48 C46 H46 120.0 . . ?
C48 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C47 C43 C42 121.7(12) . . ?
C44 C43 C47 120.0 . . ?
C44 C43 C42 116.8(11) . . ?
C67 C56 C63 120.0 . . ?
C67 C56 C42 117.1(6) . . ?
C63 C56 C42 122.9(6) . . ?
C56 C67 H67 120.0 . . ?
C56 C67 C3B 120.0 . . ?
C3B C67 H67 120.0 . . ?
C67 C3B H3B 120.0 . . ?
C59 C3B C67 120.0 . . ?
C59 C3B H3B 120.0 . . ?
C3B C59 H59 120.0 . . ?
C3B C59 C65 120.0 . . ?
C65 C59 H59 120.0 . . ?
C59 C65 C49 117.7(5) . . ?
C63 C65 C59 120.0 . . ?
C63 C65 C49 121.8(5) . . ?
C56 C63 H63 120.0 . . ?
C65 C63 C56 120.0 . . ?
C65 C63 H63 120.0 . . ?
O3 C51 C52 113.5(5) . . ?
O3 C51 C50 127.3(5) . . ?
C50 C51 C52 119.1(5) . . ?
C35 C36 H36 121.6 . . ?
C37 C36 C35 116.8(5) . . ?
C37 C36 H36 121.6 . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 H26 120.2 . . ?
C14 C9 N2 120.1(6) . . ?
C14 C9 C10 120.9(6) . . ?
C10 C9 N2 119.0(5) . . ?
C23 C25 H25 120.5 . . ?
C26 C25 C23 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
C34 C29 N4 123.6(11) . . ?
C34 C29 C30 120.0 . . ?
C30 C29 N4 116.4(11) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C40 C39 H39 121.5 . . ?
C38 C39 C40 117.1(5) . . ?
C38 C39 H39 121.5 . . ?
C9 C14 H14 120.7 . . ?
C9 C14 C13 118.5(7) . . ?
C13 C14 H14 120.7 . . ?
O4 C49 C48 115.6(8) . . ?
O4 C49 C65 111.8(5) . . ?
O4 C49 C50 126.3(5) . . ?
C50 C49 C48 117.9(8) . . ?
C50 C49 C65 121.9(5) . . ?
C1 C7 C8 111.5(5) . . ?
C6 C7 C8 126.8(5) . . ?
C6 C7 C1 121.6(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C52 C53 H53 123.2 . . ?
C52 C53 C54 113.5(7) . . ?
C54 C53 H53 123.2 . . ?
C15 C20 N1 107.5(5) . . ?
C15 C20 C19 121.3(5) . . ?
C19 C20 N1 131.3(5) . . ?
C2 C3 C5 121.5(6) . . ?
C2 C3 C4 118.6(6) . . ?
C5 C3 C4 119.9(6) . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C51 C50 C49 126.3(5) . . ?
C51 C50 H50 116.9 . . ?
C49 C50 H50 116.9 . . ?
N2 C15 C20 106.5(5) . . ?
N2 C15 C16 131.4(6) . . ?
C20 C15 C16 122.0(6) . . ?
C15 C16 H16 121.8 . . ?
C17 C16 C15 116.4(6) . . ?
C17 C16 H16 121.8 . . ?
C20 C19 H19 121.4 . . ?
C18 C19 C20 117.2(6) . . ?
C18 C19 H19 121.4 . . ?
C3 C5 H5 120.4 . . ?
C6 C5 C3 119.2(6) . . ?
C6 C5 H5 120.4 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.7(7) . . ?
C12 C13 H13 119.6 . . ?
F2 C24 F1 100.1(9) . . ?
F2 C24 C23 105.5(6) . . ?
F1 C24 C23 107.6(6) . . ?
F0 C24 C23 112.4(5) . . ?
F3 C24 F2 124.7(9) . . ?
F3 C24 F1 104.1(7) . . ?
F3 C24 C23 113.0(6) . . ?
F4 C24 F0 109.1(5) . . ?
F4 C24 C23 114.8(5) . . ?
F5 C24 F0 95.7(6) . . ?
F5 C24 C23 118.0(5) . . ?
F5 C24 F4 104.9(6) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(5) . . ?
C38 C37 H37 119.3 . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C17 120.9(6) . . ?
C17 C18 H18 119.5 . . ?
C16 C17 C18 122.1(6) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C53 C54 H54 124.5 . . ?
C53 C54 C55 110.9(8) . . ?
C55 C54 H54 124.5 . . ?
F007 C4 F00D 105.9(10) . . ?
F007 C4 F00N 109.1(8) . . ?
F007 C4 C3 114.9(9) . . ?
F00D C4 F00N 105.7(8) . . ?
F00D C4 C3 109.8(8) . . ?
F00N C4 C3 111.0(6) . . ?
F14 C4 C3 113.4(7) . . ?
F14 C4 F25 104.6(8) . . ?
F25 C4 C3 109.3(8) . . ?
F27 C4 C3 117.1(8) . . ?
F27 C4 F14 104.3(8) . . ?
F27 C4 F25 107.3(10) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(7) . . ?
C11 C10 H10 120.3 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0(6) . . ?
C5 C6 H6 120.0 . . ?
C39 C38 C37 121.6(5) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.7(7) . . ?
C11 C12 H12 119.7 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(8) . . ?
C12 C11 H11 120.2 . . ?
S002 C55 H55 125.0 . . ?
C54 C55 S002 109.9(6) . . ?
C54 C55 H55 125.0 . . ?
C42 O2 C41 103.0(9) . . ?
C62 C57 H57 120.0 . . ?
C62 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C62 H62 120.0 . . ?
C57 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 N4 124.7(10) . . ?
C64 C61 N4 115.3(10) . . ?
C64 C61 C62 120.0 . . ?
C61 C64 H64 120.0 . . ?
C61 C64 C60 120.0 . . ?
C60 C64 H64 120.0 . . ?
C64 C60 H60 120.0 . . ?
C58 C60 C64 120.0 . . ?
C58 C60 H60 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C58 C57 120.0 . . ?
C60 C58 H58 120.0 . . ?
O2 C41 H41A 109.5 . . ?
O2 C41 H41B 109.5 . . ?
O2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl2B C9B H9BA 108.9 . . ?
Cl2B C9B H9BB 108.9 . . ?
H9BA C9B H9BB 107.7 . . ?
Cl5A C9B Cl2B 113.5(14) . . ?
Cl5A C9B H9BA 108.9 . . ?
Cl5A C9B H9BB 108.9 . . ?
C66 O5 H5A 109.5 . . ?
O5 C66 H66A 109.5 . . ?
O5 C66 H66B 109.5 . . ?
O5 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O2 C42 C43 105.4(11) . . ?
O2 C42 C56 114.1(9) . . ?
O1 C42 C43 131.8(13) . . ?
O1 C42 C56 125.4(11) . . ?
O1 C42 O2 120.6(11) . . ?

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 C51 C52 174.1(3) . . . . ?
Ir1 O3 C51 C50 -4.4(8) . . . . ?
Ir1 O4 C49 C48 176.3(10) . . . . ?
Ir1 O4 C49 C65 170.0(4) . . . . ?
Ir1 O4 C49 C50 -8.9(8) . . . . ?
Ir1 N3 C28 N4 170.4(4) . . . . ?
Ir1 N3 C28 C27 -11.0(6) . . . . ?
Ir1 N3 C40 C35 -167.3(4) . . . . ?
Ir1 N3 C40 C39 12.4(10) . . . . ?
Ir1 N1 C8 N2 170.8(3) . . . . ?
Ir1 N1 C8 C7 -14.1(6) . . . . ?
Ir1 N1 C20 C15 -168.6(4) . . . . ?
Ir1 N1 C20 C19 12.0(10) . . . . ?
Ir1 C21 C27 C28 7.2(6) . . . . ?
Ir1 C21 C27 C26 -174.4(5) . . . . ?
Ir1 C21 C22 C23 172.9(4) . . . . ?
Ir1 C1 C7 C8 9.7(6) . . . . ?
Ir1 C1 C7 C6 -174.0(5) . . . . ?
Ir1 C1 C2 C3 174.5(4) . . . . ?
S002 C52 C51 O3 -11.2(6) . . . . ?
S002 C52 C51 C50 167.4(4) . . . . ?
S002 C52 C53 C54 -0.3(7) . . . . ?
O3 C51 C50 C49 7.3(9) . . . . ?
O4 C49 C50 C51 0.2(9) . . . . ?
N3 C28 C27 C21 2.7(7) . . . . ?
N3 C28 C27 C26 -175.6(6) . . . . ?
N3 C40 C39 C38 179.9(6) . . . . ?
N1 C8 C7 C1 2.9(7) . . . . ?
N1 C8 C7 C6 -173.1(6) . . . . ?
N1 C20 C15 N2 -1.5(6) . . . . ?
N1 C20 C15 C16 178.4(5) . . . . ?
N1 C20 C19 C18 -179.9(6) . . . . ?
N4 C35 C40 N3 0.1(6) . . . . ?
N4 C35 C40 C39 -179.6(5) . . . . ?
N4 C35 C36 C37 178.9(6) . . . . ?
N4 C28 C27 C21 -179.0(6) . . . . ?
N4 C28 C27 C26 2.7(10) . . . . ?
N4 C29 C34 C33 177.7(13) . . . . ?
N4 C29 C30 C31 -177.9(12) . . . . ?
N4 C61 C64 C60 -179.9(12) . . . . ?
N2 C8 C7 C1 176.6(5) . . . . ?
N2 C8 C7 C6 0.6(10) . . . . ?
N2 C9 C14 C13 -175.9(6) . . . . ?
N2 C9 C10 C11 176.2(8) . . . . ?
N2 C15 C16 C17 -178.3(6) . . . . ?
C35 N4 C28 N3 0.6(6) . . . . ?
C35 N4 C28 C27 -177.8(6) . . . . ?
C35 N4 C29 C34 -102.4(9) . . . . ?
C35 N4 C29 C30 75.3(11) . . . . ?
C35 N4 C61 C62 73.2(13) . . . . ?
C35 N4 C61 C64 -106.9(8) . . . . ?
C35 C40 C39 C38 -0.5(9) . . . . ?
C35 C36 C37 C38 1.4(10) . . . . ?
C28 N3 C40 C35 0.2(6) . . . . ?
C28 N3 C40 C39 179.9(6) . . . . ?
C28 N4 C35 C40 -0.4(6) . . . . ?
C28 N4 C35 C36 -179.5(6) . . . . ?
C28 N4 C29 C34 67.8(12) . . . . ?
C28 N4 C29 C30 -114.4(9) . . . . ?
C28 N4 C61 C62 -119.5(9) . . . . ?
C28 N4 C61 C64 60.4(12) . . . . ?
C28 C27 C26 C25 179.2(6) . . . . ?
C8 N1 C20 C15 2.4(6) . . . . ?
C8 N1 C20 C19 -177.0(6) . . . . ?
C8 N2 C9 C14 -104.7(7) . . . . ?
C8 N2 C9 C10 78.8(9) . . . . ?
C8 N2 C15 C20 0.1(6) . . . . ?
C8 N2 C15 C16 -179.8(6) . . . . ?
C8 C7 C6 C5 174.4(6) . . . . ?
C21 C27 C26 C25 1.1(9) . . . . ?
C52 S002 C55 C54 -1.8(6) . . . . ?
C52 C51 C50 C49 -171.1(5) . . . . ?
C52 C53 C54 C55 -1.1(9) . . . . ?
C27 C21 C22 C23 0.3(8) . . . . ?
C27 C26 C25 C23 -0.7(9) . . . . ?
C1 C7 C6 C5 -1.2(10) . . . . ?
C1 C2 C3 C5 -1.4(9) . . . . ?
C1 C2 C3 C4 179.0(6) . . . . ?
C40 N3 C28 N4 -0.5(6) . . . . ?
C40 N3 C28 C27 178.1(5) . . . . ?
C40 C35 C36 C37 -0.1(9) . . . . ?
C40 C39 C38 C37 1.8(10) . . . . ?
C47 C48 C46 C45 0.0 . . . . ?
C47 C48 C49 O4 -172.0(8) . . . . ?
C47 C48 C49 C50 12.7(15) . . . . ?
C47 C43 C42 O2 -43.1(18) . . . . ?
C47 C43 C42 O1 154.2(18) . . . . ?
C48 C47 C43 C44 0.0 . . . . ?
C48 C47 C43 C42 -165.2(16) . . . . ?
C48 C46 C45 C44 0.0 . . . . ?
C48 C49 C50 C51 174.9(11) . . . . ?
C46 C48 C49 O4 10.4(16) . . . . ?
C46 C48 C49 C50 -164.8(9) . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C47 0.0 . . . . ?
C45 C44 C43 C42 166.0(16) . . . . ?
C44 C43 C42 O2 151.2(13) . . . . ?
C44 C43 C42 O1 -11(3) . . . . ?
C43 C47 C48 C46 0.0 . . . . ?
C43 C47 C48 C49 -177.4(18) . . . . ?
C56 C67 C3B C59 0.0 . . . . ?
C67 C56 C63 C65 0.0 . . . . ?
C67 C56 C42 O2 173.3(11) . . . . ?
C67 C56 C42 O1 -6(2) . . . . ?
C67 C3B C59 C65 0.0 . . . . ?
C3B C59 C65 C63 0.0 . . . . ?
C3B C59 C65 C49 -171.7(7) . . . . ?
C59 C65 C63 C56 0.0 . . . . ?
C59 C65 C49 O4 -9.4(8) . . . . ?
C59 C65 C49 C50 169.6(5) . . . . ?
C65 C49 C50 C51 -178.7(6) . . . . ?
C63 C56 C67 C3B 0.0 . . . . ?
C63 C56 C42 O2 -8.5(18) . . . . ?
C63 C56 C42 O1 172.0(14) . . . . ?
C63 C65 C49 O4 179.0(4) . . . . ?
C63 C65 C49 C50 -2.0(8) . . . . ?
C51 C52 C53 C54 177.6(6) . . . . ?
C36 C35 C40 N3 179.3(5) . . . . ?
C36 C35 C40 C39 -0.4(9) . . . . ?
C36 C37 C38 C39 -2.4(11) . . . . ?
C9 N2 C8 N1 -167.7(5) . . . . ?
C9 N2 C8 C7 18.3(10) . . . . ?
C9 N2 C15 C20 169.7(5) . . . . ?
C9 N2 C15 C16 -10.1(10) . . . . ?
C9 C14 C13 C12 0.5(11) . . . . ?
C9 C10 C11 C12 -0.8(16) . . . . ?
C25 C23 C22 C21 0.1(9) . . . . ?
C25 C23 C24 F2 -64.4(10) . . . . ?
C25 C23 C24 F1 41.9(8) . . . . ?
C25 C23 C24 F0 -174.1(6) . . . . ?
C25 C23 C24 F3 156.2(7) . . . . ?
C25 C23 C24 F4 60.5(7) . . . . ?
C25 C23 C24 F5 -64.1(9) . . . . ?
C29 N4 C35 C40 171.5(10) . . . . ?
C29 N4 C35 C36 -7.6(13) . . . . ?
C29 N4 C28 N3 -171.0(10) . . . . ?
C29 N4 C28 C27 10.6(14) . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C14 C9 C10 C11 -0.3(13) . . . . ?
C14 C13 C12 C11 -1.6(13) . . . . ?
C49 C48 C46 C45 177.7(16) . . . . ?
C49 C65 C63 C56 171.4(8) . . . . ?
C7 C1 C2 C3 0.7(8) . . . . ?
C2 C1 C7 C8 -175.7(5) . . . . ?
C2 C1 C7 C6 0.6(8) . . . . ?
C2 C3 C5 C6 0.8(10) . . . . ?
C2 C3 C4 F007 -47.6(10) . . . . ?
C2 C3 C4 F00D -166.9(7) . . . . ?
C2 C3 C4 F00N 76.7(8) . . . . ?
C2 C3 C4 F14 52.0(9) . . . . ?
C2 C3 C4 F25 -64.3(9) . . . . ?
C2 C3 C4 F27 173.5(8) . . . . ?
C53 C52 C51 O3 171.0(6) . . . . ?
C53 C52 C51 C50 -10.4(9) . . . . ?
C53 C54 C55 S002 1.9(8) . . . . ?
C20 N1 C8 N2 -2.4(6) . . . . ?
C20 N1 C8 C7 172.7(5) . . . . ?
C20 C15 C16 C17 1.8(9) . . . . ?
C20 C19 C18 C17 0.7(10) . . . . ?
C3 C5 C6 C7 0.6(10) . . . . ?
C22 C23 C25 C26 0.1(9) . . . . ?
C22 C23 C24 F2 114.7(9) . . . . ?
C22 C23 C24 F1 -139.0(7) . . . . ?
C22 C23 C24 F0 5.0(8) . . . . ?
C22 C23 C24 F3 -24.7(9) . . . . ?
C22 C23 C24 F4 -120.5(6) . . . . ?
C22 C23 C24 F5 114.9(8) . . . . ?
C22 C21 C27 C28 -179.2(5) . . . . ?
C22 C21 C27 C26 -0.9(8) . . . . ?
C15 N2 C8 N1 1.4(6) . . . . ?
C15 N2 C8 C7 -172.6(6) . . . . ?
C15 N2 C9 C14 87.8(7) . . . . ?
C15 N2 C9 C10 -88.7(8) . . . . ?
C15 C20 C19 C18 0.8(9) . . . . ?
C15 C16 C17 C18 -0.3(10) . . . . ?
C19 C20 C15 N2 178.0(5) . . . . ?
C19 C20 C15 C16 -2.1(9) . . . . ?
C19 C18 C17 C16 -0.9(11) . . . . ?
C5 C3 C4 F007 132.9(9) . . . . ?
C5 C3 C4 F00D 13.6(10) . . . . ?
C5 C3 C4 F00N -102.9(8) . . . . ?
C5 C3 C4 F14 -127.6(8) . . . . ?
C5 C3 C4 F25 116.2(9) . . . . ?
C5 C3 C4 F27 -6.0(11) . . . . ?
C13 C12 C11 C10 1.8(15) . . . . ?
C24 C23 C25 C26 179.1(5) . . . . ?
C24 C23 C22 C21 -178.9(5) . . . . ?
C4 C3 C5 C6 -179.7(7) . . . . ?
C10 C9 C14 C13 0.5(11) . . . . ?
C55 S002 C52 C51 -177.0(5) . . . . ?
C55 S002 C52 C53 1.2(5) . . . . ?
C57 C62 C61 N4 179.9(13) . . . . ?
C57 C62 C61 C64 0.0 . . . . ?
C62 C57 C58 C60 0.0 . . . . ?
C62 C61 C64 C60 0.0 . . . . ?
C61 N4 C35 C40 169.2(10) . . . . ?
C61 N4 C35 C36 -9.9(13) . . . . ?
C61 N4 C28 N3 -168.1(11) . . . . ?
C61 N4 C28 C27 13.5(14) . . . . ?
C61 C64 C60 C58 0.0 . . . . ?
C64 C60 C58 C57 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C41 O2 C42 C43 -167.0(14) . . . . ?
C41 O2 C42 C56 178.5(13) . . . . ?
C41 O2 C42 O1 -2(2) . . . . ?
C42 C56 C67 C3B 178.2(10) . . . . ?
C42 C56 C63 C65 -178.1(11) . . . . ?

_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_vm3
_database_code_depnum_ccdc_archive 'CCDC 2291040'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H48 Cl2 F4 Ir2 N8, 4(C H Cl3)'
_chemical_formula_sum            'C80 H52 Cl14 F4 Ir2 N8'
_chemical_formula_weight         2081.99
_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                   20.4091(8)
_cell_length_b                   15.0372(5)
_cell_length_c                   25.0183(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.107(2)
_cell_angle_gamma                90
_cell_volume                     7581.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.497
_shelx_estimated_absorpt_T_min   0.356
_exptl_absorpt_coefficient_mu    4.063
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.949
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                8037
_reflns_number_total             9781
_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 V8.40A (Bruker, 2019)'
_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         1.621
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9781
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.043
_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)+(0.0476P)²+65.8314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F1-C21
 1.35 with sigma of 0.02
 Cl06-C01H \\sim Cl1A-C01H
 with sigma of 0.02
 Cl2-C01H \\sim C01H-Cl06
 with sigma of 0.02
3. Restrained planarity
 C22, C21, C20, F1
 with sigma of 0.05
 F4, C1, C2, C3
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
Uiso(Cl2) = Uiso(Cl1A)
Uiso(F4) = Uiso(F1)
5. Others
 Fixed Sof: Cl1B(0.8) F3(0.8) H23(0.2) H21(0.8) F2(0.8) H2(0.8) H4(0.2)
 H01H(0.8) H01A(0.2) F4(0.2) F1(0.2) Cl1A(0.2) ClA(0.8) Cl2(0.2)
6.a Ternary CH refined with riding coordinates:
 C01H(H01H), C01H(H01A), C01I(H01I)
6.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C15(H15), C35(H35), C21(H21), C24(H24), C10(H10), C22(H22),
 C34(H34), C32(H32), C13(H13), C17(H17), C28(H28), C18(H18), C2(H2), C36(H36),
 C3(H3), C9(H9), C5(H5), C12(H12), C16(H16), C37(H37), C31(H31), C4(H4),
 C30(H30), C29(H29), C11(H11)
;
_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 0.52972(2) 0.26185(2) 0.68338(2) 0.01865(6) Uani 1 1 d . . . . .
Cl1 Cl 0.42190(5) 0.26315(7) 0.71835(5) 0.0220(2) Uani 1 1 d . . . . .
Cl03 Cl 0.32588(13) 0.02807(14) 0.40890(11) 0.0784(7) Uani 1 1 d . . . . .
Cl04 Cl 0.23916(11) 0.0774(2) 0.31146(10) 0.0783(7) Uani 1 1 d . . . . .
Cl05 Cl 0.20327(13) 0.12170(17) 0.41407(11) 0.0786(7) Uani 1 1 d . . . . .
Cl06 Cl 0.63262(15) 0.34764(16) 0.54399(10) 0.0782(7) Uani 1 1 d D . . . .
Cl1B Cl 0.67867(17) 0.3566(4) 0.44323(15) 0.1059(14) Uani 0.8 1 d . . P A 1
F3 F 0.82282(18) 0.2922(3) 0.6583(2) 0.0362(10) Uani 0.8 1 d . . P B 1
N3 N 0.5450(2) 0.3967(3) 0.68244(18) 0.0233(9) Uani 1 1 d . . . . .
N1 N 0.5193(2) 0.1267(3) 0.67334(18) 0.0232(9) Uani 1 1 d . . . . .
N2 N 0.4782(2) 0.0124(3) 0.62309(19) 0.0274(9) Uani 1 1 d . . . . .
N4 N 0.6117(2) 0.5108(3) 0.6726(2) 0.0310(10) Uani 1 1 d . . . . .
C14 C 0.5211(3) -0.0219(3) 0.6665(2) 0.0271(11) Uani 1 1 d . . . . .
C20 C 0.6217(2) 0.2649(3) 0.6661(2) 0.0222(9) Uani 1 1 d . . . . .
C25 C 0.6532(2) 0.3494(3) 0.6703(2) 0.0242(10) Uani 1 1 d . . . . .
C19 C 0.5465(2) 0.0505(3) 0.6988(2) 0.0232(10) Uani 1 1 d . . . . .
C1 C 0.4812(3) 0.2569(3) 0.6075(2) 0.0249(10) Uani 1 1 d . . . . .
C8 C 0.4374(3) -0.0390(3) 0.5824(2) 0.0285(11) Uani 1 1 d . . . . .
C23 C 0.7566(3) 0.2852(4) 0.6599(2) 0.0311(12) Uani 1 1 d . . . . .
H23 H 0.802699 0.291090 0.658751 0.037 Uiso 0.2 1 calc R U P B 2
C26 C 0.6064(2) 0.4200(3) 0.6762(2) 0.0247(10) Uani 1 1 d . . . . .
C15 C 0.5387(3) -0.1098(4) 0.6803(3) 0.0368(14) Uani 1 1 d . . . . .
H15 H 0.520511 -0.158663 0.658815 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6672(3) 0.5620(3) 0.6614(3) 0.0306(12) Uani 1 1 d . . . . .
C6 C 0.4549(3) 0.1723(3) 0.5901(2) 0.0263(11) Uani 1 1 d . . . . .
C7 C 0.4794(2) 0.1029(3) 0.6281(2) 0.0243(10) Uani 1 1 d . . . . .
C33 C 0.5491(3) 0.5457(3) 0.6753(3) 0.0297(12) Uani 1 1 d . . . . .
C35 C 0.4604(3) 0.6457(4) 0.6757(3) 0.0417(15) Uani 1 1 d . . . . .
H35 H 0.442823 0.704376 0.673335 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6613(3) 0.1929(3) 0.6559(2) 0.0295(11) Uani 1 1 d D . . . .
H21 H 0.641554 0.135769 0.650389 0.035 Uiso 0.8 1 calc R U P C 1
C24 C 0.7210(3) 0.3600(4) 0.6679(2) 0.0294(11) Uani 1 1 d . . . . .
H24 H 0.741488 0.416870 0.671689 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3299(3) -0.0911(4) 0.5441(3) 0.0419(15) Uani 1 1 d . . . . .
H10 H 0.283539 -0.095107 0.544692 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7286(3) 0.2021(4) 0.6535(3) 0.0337(13) Uani 1 1 d . . . . .
H22 H 0.754719 0.151821 0.647631 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5270(3) 0.6329(4) 0.6730(3) 0.0425(16) Uani 1 1 d . . . . .
H34 H 0.555962 0.681388 0.669744 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6817(3) 0.5648(4) 0.6091(3) 0.0368(13) Uani 1 1 d . . . . .
H32 H 0.655206 0.533342 0.580541 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4647(3) -0.0825(4) 0.5431(3) 0.0391(14) Uani 1 1 d . . . . .
H13 H 0.511188 -0.079546 0.542797 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6102(3) -0.0490(4) 0.7589(3) 0.0355(13) Uani 1 1 d . . . . .
H17 H 0.641138 -0.059751 0.790769 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7053(3) 0.6088(4) 0.7038(3) 0.0384(14) Uani 1 1 d . . . . .
H28 H 0.694738 0.606995 0.739465 0.046 Uiso 1 1 calc R U . . .
F2 F 0.3657(4) 0.2235(4) 0.4576(2) 0.080(2) Uani 0.8 1 d . . P D 1
C18 C 0.5919(3) 0.0379(4) 0.7450(2) 0.0298(11) Uani 1 1 d . . . . .
H18 H 0.609979 0.086725 0.766594 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4673(3) 0.3264(4) 0.5707(2) 0.0378(14) Uani 1 1 d . . . . .
H2 H 0.485491 0.383406 0.580192 0.045 Uiso 0.8 1 calc R U P E 1
C36 C 0.4185(3) 0.5746(4) 0.6818(3) 0.0352(13) Uani 1 1 d . . . . .
H36 H 0.373203 0.585996 0.683827 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4280(4) 0.3156(4) 0.5209(3) 0.0501(18) Uani 1 1 d . . . . .
H3 H 0.418874 0.364558 0.496885 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3697(3) -0.0429(4) 0.5829(3) 0.0377(13) Uani 1 1 d . . . . .
H9 H 0.350998 -0.012337 0.610113 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4143(3) 0.1608(4) 0.5396(2) 0.0348(13) Uani 1 1 d . . . . .
H5 H 0.395922 0.104236 0.528908 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4244(4) -0.1305(4) 0.5038(3) 0.0469(17) Uani 1 1 d . . . . .
H12 H 0.443345 -0.161183 0.476736 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5842(3) -0.1214(4) 0.7269(3) 0.0409(15) Uani 1 1 d . . . . .
H16 H 0.598261 -0.179865 0.737590 0.049 Uiso 1 1 calc R U . . .
C37 C 0.4413(3) 0.4871(3) 0.6850(2) 0.0297(11) Uani 1 1 d . . . . .
H37 H 0.412544 0.438774 0.689144 0.036 Uiso 1 1 calc R U . . .
C31 C 0.7362(3) 0.6153(4) 0.5994(3) 0.0437(15) Uani 1 1 d . . . . .
H31 H 0.747154 0.617844 0.563882 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4020(4) 0.2327(4) 0.5065(3) 0.0472(17) Uani 1 1 d . . . . .
H4 H 0.374720 0.225529 0.472315 0.057 Uiso 0.2 1 calc R U P D 2
C38 C 0.5077(3) 0.4734(3) 0.6820(2) 0.0257(11) Uani 1 1 d . . . . .
C30 C 0.7738(3) 0.6609(4) 0.6404(3) 0.0439(16) Uani 1 1 d . . . . .
H30 H 0.810686 0.694939 0.633227 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7588(3) 0.6579(4) 0.6921(3) 0.0421(15) Uani 1 1 d . . . . .
H29 H 0.785422 0.690059 0.720167 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3578(4) -0.1341(4) 0.5036(3) 0.0478(17) Uani 1 1 d . . . . .
H11 H 0.330206 -0.165938 0.475856 0.057 Uiso 1 1 calc R U . . .
C01H C 0.6094(4) 0.3617(6) 0.4746(3) 0.065(2) Uani 1 1 d D . . . .
H01H H 0.581797 0.308730 0.461584 0.078 Uiso 0.8 1 calc R U P A 1
H01A H 0.618524 0.303806 0.457493 0.078 Uiso 0.2 1 calc R U P A 2
C01I C 0.2697(4) 0.1078(5) 0.3780(3) 0.0537(18) Uani 1 1 d . . . . .
H01I H 0.293530 0.165816 0.377472 0.064 Uiso 1 1 calc R U . . .
F4 F 0.4921(10) 0.4052(15) 0.5773(9) 0.061(4) Uiso 0.2 1 d . . P F 2
F1 F 0.6394(11) 0.1148(11) 0.6426(8) 0.061(4) Uiso 0.2 1 d D . P G 2
Cl1A Cl 0.6649(13) 0.4404(18) 0.4532(12) 0.181(7) Uiso 0.2 1 d D . P A 2
ClA Cl 0.5599(2) 0.4509(2) 0.46043(14) 0.0900(11) Uani 0.8 1 d . . P A 1
Cl2 Cl 0.5269(10) 0.389(2) 0.4495(12) 0.181(7) Uiso 0.2 1 d D . 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 2.4935(12) . ?
Ir1 Cl1 2.5002(12) 2_656 ?
Ir1 N3 2.052(4) . ?
Ir1 N1 2.054(4) . ?
Ir1 C20 1.993(5) . ?
Ir1 C1 1.998(5) . ?
Cl03 C01I 1.751(8) . ?
Cl04 C01I 1.743(8) . ?
Cl05 C01I 1.757(8) . ?
Cl06 C01H 1.740(8) . ?
Cl1B C01H 1.723(9) . ?
F3 C23 1.363(6) . ?
N3 C26 1.334(6) . ?
N3 C38 1.382(6) . ?
N1 C19 1.385(6) . ?
N1 C7 1.333(7) . ?
N2 C14 1.382(7) . ?
N2 C8 1.434(7) . ?
N2 C7 1.366(6) . ?
N4 C26 1.375(6) . ?
N4 C27 1.433(6) . ?
N4 C33 1.392(6) . ?
C14 C19 1.405(7) . ?
C14 C15 1.399(7) . ?
C20 C25 1.420(7) . ?
C20 C21 1.398(7) . ?
C25 C26 1.451(7) . ?
C25 C24 1.404(7) . ?
C19 C18 1.376(8) . ?
C1 C6 1.422(7) . ?
C1 C2 1.393(7) . ?
C8 C13 1.371(8) . ?
C8 C9 1.385(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(8) . ?
C23 C22 1.372(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(9) . ?
C27 C32 1.387(9) . ?
C27 C28 1.402(8) . ?
C6 C7 1.449(7) . ?
C6 C5 1.407(8) . ?
C33 C34 1.385(7) . ?
C33 C38 1.404(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(8) . ?
C35 C36 1.392(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(7) . ?
C21 F1 1.282(16) . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.371(9) . ?
C10 C11 1.398(10) . ?
C22 H22 0.9500 . ?
C34 H34 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.400(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C17 C16 1.405(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(8) . ?
F2 C4 1.333(8) . ?
C18 H18 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.380(9) . ?
C2 F4 1.29(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(9) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.361(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.360(10) . ?
C16 H16 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.383(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.365(10) . ?
C4 H4 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.376(10) . ?
C29 H29 0.9500 . ?
C11 H11 0.9500 . ?
C01H H01H 1.0000 . ?
C01H H01A 1.0000 . ?
C01H Cl1A 1.777(17) . ?
C01H ClA 1.683(10) . ?
C01H Cl2 1.750(17) . ?
C01I H01I 1.0000 . ?

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 83.57(4) . 2_656 ?
N3 Ir1 Cl1 98.06(12) . . ?
N3 Ir1 Cl1 88.08(13) . 2_656 ?
N3 Ir1 N1 171.46(18) . . ?
N1 Ir1 Cl1 88.30(12) . . ?
N1 Ir1 Cl1 98.35(13) . 2_656 ?
C20 Ir1 Cl1 171.90(15) . . ?
C20 Ir1 Cl1 88.51(15) . 2_656 ?
C20 Ir1 N3 79.89(17) . . ?
C20 Ir1 N1 94.58(18) . . ?
C20 Ir1 C1 97.9(2) . . ?
C1 Ir1 Cl1 173.40(15) . 2_656 ?
C1 Ir1 Cl1 90.06(15) . . ?
C1 Ir1 N3 94.55(19) . . ?
C1 Ir1 N1 79.67(19) . . ?
Ir1 Cl1 Ir1 96.43(4) . 2_656 ?
C26 N3 Ir1 114.1(3) . . ?
C26 N3 C38 107.8(4) . . ?
C38 N3 Ir1 137.8(3) . . ?
C19 N1 Ir1 137.4(3) . . ?
C7 N1 Ir1 114.1(3) . . ?
C7 N1 C19 108.3(4) . . ?
C14 N2 C8 125.5(4) . . ?
C7 N2 C14 107.4(4) . . ?
C7 N2 C8 127.1(5) . . ?
C26 N4 C27 128.3(4) . . ?
C26 N4 C33 106.8(4) . . ?
C33 N4 C27 124.6(4) . . ?
N2 C14 C19 107.1(4) . . ?
N2 C14 C15 130.7(5) . . ?
C15 C14 C19 122.2(5) . . ?
C25 C20 Ir1 115.8(3) . . ?
C21 C20 Ir1 127.8(4) . . ?
C21 C20 C25 116.0(5) . . ?
C20 C25 C26 111.4(4) . . ?
C24 C25 C20 122.4(5) . . ?
C24 C25 C26 126.2(5) . . ?
N1 C19 C14 107.0(5) . . ?
C18 C19 N1 131.9(5) . . ?
C18 C19 C14 121.0(5) . . ?
C6 C1 Ir1 115.6(4) . . ?
C2 C1 Ir1 128.3(4) . . ?
C2 C1 C6 116.1(5) . . ?
C13 C8 N2 120.7(5) . . ?
C13 C8 C9 120.4(5) . . ?
C9 C8 N2 118.9(5) . . ?
F3 C23 C24 119.4(5) . . ?
F3 C23 C22 117.7(5) . . ?
C24 C23 H23 118.5 . . ?
C24 C23 C22 122.9(5) . . ?
C22 C23 H23 118.5 . . ?
N3 C26 N4 110.8(4) . . ?
N3 C26 C25 117.8(4) . . ?
N4 C26 C25 131.3(5) . . ?
C14 C15 H15 122.0 . . ?
C16 C15 C14 116.1(5) . . ?
C16 C15 H15 122.0 . . ?
C32 C27 N4 119.6(5) . . ?
C32 C27 C28 121.6(5) . . ?
C28 C27 N4 118.8(6) . . ?
C1 C6 C7 111.6(5) . . ?
C5 C6 C1 121.8(5) . . ?
C5 C6 C7 126.5(5) . . ?
N1 C7 N2 110.3(4) . . ?
N1 C7 C6 117.7(4) . . ?
N2 C7 C6 131.1(5) . . ?
N4 C33 C38 106.8(4) . . ?
C34 C33 N4 130.6(5) . . ?
C34 C33 C38 122.6(5) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(5) . . ?
C36 C35 H35 119.3 . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.2(5) . . ?
C22 C21 H21 118.9 . . ?
F1 C21 C20 124.7(12) . . ?
F1 C21 C22 112.7(11) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 C25 117.5(5) . . ?
C23 C24 H24 121.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C23 C22 C21 118.8(5) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C33 C34 C35 116.5(5) . . ?
C33 C34 H34 121.8 . . ?
C35 C34 H34 121.8 . . ?
C27 C32 H32 120.9 . . ?
C27 C32 C31 118.3(6) . . ?
C31 C32 H32 120.9 . . ?
C8 C13 H13 120.1 . . ?
C8 C13 C12 119.7(6) . . ?
C12 C13 H13 120.1 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.7(6) . . ?
C16 C17 H17 119.1 . . ?
C27 C28 H28 121.1 . . ?
C29 C28 C27 117.8(6) . . ?
C29 C28 H28 121.1 . . ?
C19 C18 C17 117.2(5) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 H18 121.4 . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.5(5) . . ?
C3 C2 H2 118.7 . . ?
F4 C2 C1 124.7(12) . . ?
F4 C2 C3 112.6(12) . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.8(5) . . ?
C37 C36 H36 119.1 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C6 C5 H5 120.9 . . ?
C4 C5 C6 118.3(5) . . ?
C4 C5 H5 120.9 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
C15 C16 C17 121.7(5) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C36 C37 H37 121.4 . . ?
C38 C37 C36 117.2(5) . . ?
C38 C37 H37 121.4 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.7(7) . . ?
C30 C31 H31 119.7 . . ?
F2 C4 C3 117.9(6) . . ?
F2 C4 C5 119.9(6) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(6) . . ?
C5 C4 H4 118.9 . . ?
N3 C38 C33 107.8(4) . . ?
N3 C38 C37 131.7(5) . . ?
C37 C38 C33 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C29 120.5(6) . . ?
C29 C30 H30 119.8 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(6) . . ?
C30 C29 H29 119.4 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
Cl06 C01H H01H 106.1 . . ?
Cl06 C01H H01A 106.3 . . ?
Cl06 C01H Cl1A 107.2(11) . . ?
Cl06 C01H Cl2 118.7(11) . . ?
Cl1B C01H Cl06 109.6(5) . . ?
Cl1B C01H H01H 106.1 . . ?
Cl1A C01H H01A 106.3 . . ?
ClA C01H Cl06 111.5(5) . . ?
ClA C01H Cl1B 116.7(5) . . ?
ClA C01H H01H 106.1 . . ?
Cl2 C01H H01A 106.3 . . ?
Cl2 C01H Cl1A 111.2(15) . . ?
Cl03 C01I Cl05 111.0(5) . . ?
Cl03 C01I H01I 108.5 . . ?
Cl04 C01I Cl03 110.7(4) . . ?
Cl04 C01I Cl05 109.4(4) . . ?
Cl04 C01I H01I 108.5 . . ?
Cl05 C01I H01I 108.5 . . ?

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 N3 C26 N4 176.2(4) . . . . ?
Ir1 N3 C26 C25 0.8(6) . . . . ?
Ir1 N3 C38 C33 -173.5(4) . . . . ?
Ir1 N3 C38 C37 4.2(10) . . . . ?
Ir1 N1 C19 C14 -173.7(4) . . . . ?
Ir1 N1 C19 C18 3.6(9) . . . . ?
Ir1 N1 C7 N2 176.6(3) . . . . ?
Ir1 N1 C7 C6 6.3(6) . . . . ?
Ir1 C20 C25 C26 -11.3(6) . . . . ?
Ir1 C20 C25 C24 169.6(4) . . . . ?
Ir1 C20 C21 C22 -168.6(4) . . . . ?
Ir1 C20 C21 F1 18.6(12) . . . . ?
Ir1 C1 C6 C7 -10.6(6) . . . . ?
Ir1 C1 C6 C5 173.9(4) . . . . ?
Ir1 C1 C2 C3 -174.0(5) . . . . ?
Ir1 C1 C2 F4 10.4(12) . . . . ?
F3 C23 C24 C25 -178.9(5) . . . . ?
F3 C23 C22 C21 179.0(5) . . . . ?
N1 C19 C18 C17 -178.4(5) . . . . ?
N2 C14 C19 N1 -1.2(6) . . . . ?
N2 C14 C19 C18 -178.9(5) . . . . ?
N2 C14 C15 C16 179.4(6) . . . . ?
N2 C8 C13 C12 -179.0(6) . . . . ?
N2 C8 C9 C10 179.4(6) . . . . ?
N4 C27 C32 C31 -180.0(5) . . . . ?
N4 C27 C28 C29 -179.9(5) . . . . ?
N4 C33 C34 C35 178.6(7) . . . . ?
N4 C33 C38 N3 -0.8(7) . . . . ?
N4 C33 C38 C37 -178.8(5) . . . . ?
C14 N2 C8 C13 -74.4(8) . . . . ?
C14 N2 C8 C9 106.7(7) . . . . ?
C14 N2 C7 N1 -1.9(6) . . . . ?
C14 N2 C7 C6 166.6(5) . . . . ?
C14 C19 C18 C17 -1.3(8) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
C20 C25 C26 N3 6.7(7) . . . . ?
C20 C25 C26 N4 -167.6(6) . . . . ?
C20 C25 C24 C23 1.6(9) . . . . ?
C20 C21 C22 C23 -1.9(9) . . . . ?
C25 C20 C21 C22 4.2(8) . . . . ?
C25 C20 C21 F1 -168.7(11) . . . . ?
C19 N1 C7 N2 1.2(6) . . . . ?
C19 N1 C7 C6 -169.1(4) . . . . ?
C19 C14 C15 C16 -1.7(9) . . . . ?
C1 C6 C7 N1 2.6(7) . . . . ?
C1 C6 C7 N2 -165.2(5) . . . . ?
C1 C6 C5 C4 1.9(9) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C8 N2 C14 C19 -174.8(5) . . . . ?
C8 N2 C14 C15 4.2(9) . . . . ?
C8 N2 C7 N1 174.7(5) . . . . ?
C8 N2 C7 C6 -16.7(9) . . . . ?
C8 C13 C12 C11 0.7(11) . . . . ?
C26 N3 C38 C33 -0.2(6) . . . . ?
C26 N3 C38 C37 177.5(6) . . . . ?
C26 N4 C27 C32 74.6(8) . . . . ?
C26 N4 C27 C28 -106.2(7) . . . . ?
C26 N4 C33 C34 -179.3(7) . . . . ?
C26 N4 C33 C38 1.5(7) . . . . ?
C26 C25 C24 C23 -177.4(6) . . . . ?
C15 C14 C19 N1 179.7(5) . . . . ?
C15 C14 C19 C18 1.9(8) . . . . ?
C27 N4 C26 N3 -174.4(5) . . . . ?
C27 N4 C26 C25 0.1(10) . . . . ?
C27 N4 C33 C34 -6.2(11) . . . . ?
C27 N4 C33 C38 174.6(5) . . . . ?
C27 C32 C31 C30 -0.4(9) . . . . ?
C27 C28 C29 C30 0.3(9) . . . . ?
C6 C1 C2 C3 2.6(8) . . . . ?
C6 C1 C2 F4 -173.0(11) . . . . ?
C6 C5 C4 F2 177.7(7) . . . . ?
C6 C5 C4 C3 0.0(11) . . . . ?
C7 N1 C19 C14 0.0(6) . . . . ?
C7 N1 C19 C18 177.4(6) . . . . ?
C7 N2 C14 C19 1.9(6) . . . . ?
C7 N2 C14 C15 -179.1(6) . . . . ?
C7 N2 C8 C13 109.6(7) . . . . ?
C7 N2 C8 C9 -69.3(8) . . . . ?
C7 C6 C5 C4 -172.8(6) . . . . ?
C33 N4 C26 N3 -1.7(7) . . . . ?
C33 N4 C26 C25 172.9(6) . . . . ?
C33 N4 C27 C32 -97.0(7) . . . . ?
C33 N4 C27 C28 82.3(7) . . . . ?
C35 C36 C37 C38 0.1(10) . . . . ?
C21 C20 C25 C26 175.1(5) . . . . ?
C21 C20 C25 C24 -4.1(8) . . . . ?
C24 C25 C26 N3 -174.3(5) . . . . ?
C24 C25 C26 N4 11.5(10) . . . . ?
C24 C23 C22 C21 -0.8(9) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C34 C33 C38 N3 179.9(6) . . . . ?
C34 C33 C38 C37 1.9(10) . . . . ?
C34 C35 C36 C37 -0.6(11) . . . . ?
C32 C27 C28 C29 -0.7(9) . . . . ?
C32 C31 C30 C29 0.1(10) . . . . ?
C13 C8 C9 C10 0.5(9) . . . . ?
C13 C12 C11 C10 -1.7(11) . . . . ?
C28 C27 C32 C31 0.8(9) . . . . ?
C18 C17 C16 C15 -0.5(10) . . . . ?
C2 C1 C6 C7 172.3(5) . . . . ?
C2 C1 C6 C5 -3.2(8) . . . . ?
C2 C3 C4 F2 -178.3(7) . . . . ?
C2 C3 C4 C5 -0.5(12) . . . . ?
C36 C35 C34 C33 1.6(11) . . . . ?
C36 C37 C38 N3 -178.2(6) . . . . ?
C36 C37 C38 C33 -0.7(9) . . . . ?
C9 C8 C13 C12 -0.1(10) . . . . ?
C9 C10 C11 C12 2.1(11) . . . . ?
C5 C6 C7 N1 177.8(5) . . . . ?
C5 C6 C7 N2 10.0(9) . . . . ?
C16 C17 C18 C19 0.6(9) . . . . ?
C31 C30 C29 C28 0.0(10) . . . . ?
C38 N3 C26 N4 1.2(6) . . . . ?
C38 N3 C26 C25 -174.3(5) . . . . ?
C38 C33 C34 C35 -2.3(10) . . . . ?
C11 C10 C9 C8 -1.4(10) . . . . ?
F4 C2 C3 C4 175.2(11) . . . . ?
F1 C21 C22 C23 171.7(11) . . . . ?

_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_mo_me4_neo_0m
_database_code_depnum_ccdc_archive 'CCDC 2291030'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52.5 H36.5 Ag F1.5 Ir N6 O7.5 S0.5'
_chemical_formula_sum            'C52.50 H36.50 Ag F1.50 Ir N6 O7.50 S0.50'
_chemical_formula_weight         1215.97
_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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8139(5)
_cell_length_b                   38.9724(16)
_cell_length_c                   21.0645(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.4680(10)
_cell_angle_gamma                90
_cell_volume                     10404.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0951 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8847.
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    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4792
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1630
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            261403
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                11542
_reflns_number_total             18417
_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 V8.40A (Bruker, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         18417
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.035
_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)+(0.0670P)²+27.5518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Ag3-Ag4
 2.9 with sigma of 0.01
 N8-C10 \\sim N8-C15
 with sigma of 0.02
 N4-C5 \\sim N4-C0
 with sigma of 0.02
 O12-C02N \\sim O0-C02N
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0) = Uanis(C29) = Uanis(C27) = Uanis(C30) = Uanis(C9B) = Uanis(C28) =
Uanis(C5) = Uanis(C8) = Uanis(C6) = Uanis(C9) = Uanis(C9A) = Uanis(C7)
Uanis(C10) = Uanis(C11) = Uanis(C14) = Uanis(C12) = Uanis(C31B) = Uanis(C13) =
Uanis(C15) = Uanis(C16) = Uanis(C19) = Uanis(C17) = Uanis(C31A) = Uanis(C18)
Uanis(C20) = Uanis(C21) = Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C22) =
Uanis(C1A) = Uanis(C1B) = Uanis(C1F) = Uanis(C1E) = Uanis(C1D) = Uanis(C1C)
4. Others
 Fixed Sof: Ag1(0.9) Ag2(0.9) H10(0.5) H3(0.5) O0(0.7) C20(0.4) C21(0.4)
 H21(0.4) C25(0.4) H25(0.4) C24(0.4) H24(0.4) C23(0.4) H23(0.4) C22(0.4)
 H22(0.4) C10(0.33333) C11(0.33333) H11(0.33333) C14(0.33333) H14(0.33333)
 C12(0.33333) H12(0.33333) C31B(0.33333) H31B(0.33333) C13(0.33333)
 H13(0.33333) C0(0.7) C29(0.7) H29(0.7) C27(0.7) H27(0.7) C30(0.7) H30(0.7)
 C9B(0.7) H9B(0.7) C28(0.7) H28(0.7) C26(0.7) H26A(0.7) H26B(0.7) H26C(0.7)
 C5(0.3) C8(0.3) H8(0.3) C6(0.3) H6(0.3) C9(0.3) H9(0.3) C9A(0.3) H9A(0.3)
 C7(0.3) H7(0.3) C15(0.66667) C16(0.66667) H16(0.66667) C19(0.66667)
 H19(0.66667) C17(0.66667) H17(0.66667) C31A(0.66667) H31A(0.66667)
 C18(0.66667) H18(0.66667) Ag4(0.1) Ag3(0.1) C1A(0.6) C1B(0.6) H1B(0.6)
 C1F(0.6) H1F(0.6) C1E(0.6) H1E(0.6) C1D(0.6) H1D(0.6) C1C(0.6) H1C(0.6)
 O12(0.3) C1G(0.3) H1GA(0.3) H1GB(0.3) H1GC(0.3)
5.a Rotating group with stretchable bonds:
 O10(H10)
5.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C014(H014), C017(H017), C01B(H01B), C01E(H01E), C01I(H01I),
 C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01W(H01W), C022(H022), C025(H025), C026(H026), C027(H027),
 C02A(H02A), C02B(H02B), C02C(H02C), C02F(H02F), C02H(H02H), C21(H21), C25(H25),
  C24(H24), C23(H23), C22(H22), C02L(H02L), C11(H11), C14(H14), C12(H12),
 C31B(H31B), C13(H13), C02R(H02R), C02S(H02S), C02U(H02U), C02V(H02V), C29(H29),
  C27(H27), C30(H30), C9B(H9B), C28(H28), C02X(H02X), C02Y(H02Y), C02Z(H02Z),
 C030(H030), C032(H032), C034(H034), C036(H036), C037(H037), C039(H039),
 C03B(H03D), C03E(H03E), C03G(H03G), C03H(H03H), C03I(H03I), C03M(H03M),
 C03Z(H03Z), C040(H040), C8(H8), C6(H6), C9(H9), C9A(H9A), C7(H7), C16(H16),
 C19(H19), C17(H17), C31A(H31A), C18(H18), C1B(H1B), C1F(H1F), C1E(H1E),
 C1D(H1D), C1C(H1C)
5.c Fitted hexagon refined as free rotating group:
 C20(C21,C25,C24,C23,C22), C10(C11,C14,C12,C31B,C13), C0(C29,C27,C30,C9B,C28),
 C5(C8,C6,C9,C9A,C7), C15(C16,C19,C17,C31A,C18), C1A(C1B,C1F,C1E,C1D,C1C)
5.d Idealised Me refined as rotating group:
 C02P(H02D,H02E,H02G), C031(H03A,H03B,H03C), C26(H26A,H26B,H26C), C03S(H03F,
 H03J,H03K), C1G(H1GA,H1GB,H1GC)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 0.01056(3) 0.22816(2) 0.37148(2) 0.04153(11) Uani 1 1 d . . . . .
Ir2 Ir 0.85150(3) 0.50340(2) 0.65560(2) 0.04794(12) Uani 1 1 d . . . . .
Ag1 Ag 0.35186(7) 0.34480(2) 0.71058(4) 0.0591(2) Uani 0.9 1 d . . P A 1
Ag2 Ag 0.52240(7) 0.29549(2) 0.71083(4) 0.0655(3) Uani 0.9 1 d . . P A 1
S005 S 0.2609(3) 0.42724(8) 0.74498(16) 0.0750(8) Uani 1 1 d . . . . .
O7 O 0.5969(5) 0.34151(16) 0.6574(3) 0.0520(16) Uani 1 1 d . . . . .
O11 O 1.1759(5) 0.62119(15) 0.6434(3) 0.0578(17) Uani 1 1 d . . . . .
O5 O 0.3235(5) 0.32393(16) 0.6064(3) 0.0559(17) Uani 1 1 d . . . . .
O6 O 0.4201(5) 0.27623(16) 0.6207(3) 0.0570(17) Uani 1 1 d . . . . .
N5 N 0.1287(5) 0.24545(18) 0.4457(3) 0.0406(17) Uani 1 1 d . . . . .
N9 N 0.7505(5) 0.51590(17) 0.5751(4) 0.0439(18) Uani 1 1 d . . . . .
N6 N -0.0783(6) 0.25398(17) 0.4338(4) 0.0442(18) Uani 1 1 d . . . . .
O10 O 1.2000(5) 0.37698(17) 0.5673(4) 0.064(2) Uani 1 1 d . . . . .
H10 H 1.260(15) 0.363(5) 0.587(8) 0.096 Uiso 0.5 1 d R U P . .
N3 N 0.0031(6) 0.27285(19) 0.3193(4) 0.0503(19) Uani 1 1 d . . . . .
N1 N 0.0093(5) 0.18057(19) 0.4109(4) 0.0467(18) Uani 1 1 d . . . . .
O8 O 0.5038(5) 0.37286(16) 0.7179(3) 0.0554(17) Uani 1 1 d . . . . .
N11 N 0.9351(5) 0.46252(19) 0.6210(4) 0.052(2) Uani 1 1 d . . . . .
O3 O -0.3286(5) 0.30502(18) 0.5701(4) 0.0658(19) Uani 1 1 d . . . . .
H3 H -0.351863 0.320330 0.592301 0.099 Uiso 0.5 1 calc R U P . .
C00J C 0.0939(7) 0.2655(2) 0.4910(4) 0.042(2) Uani 1 1 d . . . . .
O1 O 0.3632(5) 0.14356(19) 0.2718(4) 0.072(2) Uani 1 1 d . . . . .
N12 N 0.7555(6) 0.46026(18) 0.6657(4) 0.0487(19) Uani 1 1 d . . . . .
O4 O -0.1725(5) 0.32639(19) 0.6113(4) 0.073(2) Uani 1 1 d . . . . .
N7 N 0.9540(6) 0.4996(2) 0.7385(4) 0.056(2) Uani 1 1 d . . . . .
N2 N 0.0630(6) 0.12590(19) 0.4174(4) 0.0503(19) Uani 1 1 d . . . . .
C4 C 0.9514(7) 0.5423(2) 0.6439(5) 0.047(2) Uani 1 1 d . . . . .
C00Q C -0.1539(7) 0.2463(2) 0.2648(4) 0.046(2) Uani 1 1 d . . . . .
C2 C -0.1148(7) 0.2185(2) 0.3050(4) 0.044(2) Uani 1 1 d . . . . .
N4 N -0.0843(7) 0.30710(19) 0.2441(4) 0.054(2) Uani 1 1 d D . . . .
O9 O 1.0839(6) 0.34582(18) 0.6106(4) 0.080(2) Uani 1 1 d . . . . .
O14 O 0.1727(6) 0.4510(2) 0.7346(4) 0.084(2) Uani 1 1 d . . . . .
F00V F 0.2866(6) 0.4396(2) 0.8684(4) 0.105(2) Uani 1 1 d . . . . .
N8 N 1.0954(7) 0.5184(2) 0.8031(4) 0.066(2) Uani 1 1 d D . . . .
C00X C 1.0203(7) 0.5911(2) 0.5896(5) 0.047(2) Uani 1 1 d . . . . .
H00X H 1.013783 0.606061 0.553627 0.057 Uiso 1 1 calc R U . . .
N10 N 0.6210(6) 0.5476(2) 0.5252(4) 0.054(2) Uani 1 1 d . . . . .
C1 C 0.1147(7) 0.2037(2) 0.3238(4) 0.046(2) Uani 1 1 d . . . . .
O15 O 0.3635(6) 0.44182(19) 0.7447(4) 0.082(2) Uani 1 1 d . . . . .
C011 C 0.1369(7) 0.1684(2) 0.3423(4) 0.046(2) Uani 1 1 d . . . . .
F012 F 0.3440(7) 0.39043(19) 0.8422(4) 0.114(3) Uani 1 1 d . . . . .
C013 C 0.8962(6) 0.4307(2) 0.6263(4) 0.046(2) Uani 1 1 d . . . . .
C014 C 1.1104(7) 0.5741(2) 0.6925(5) 0.049(2) Uani 1 1 d . . . . .
H014 H 1.166093 0.576964 0.727240 0.059 Uiso 1 1 calc R U . . .
C015 C -0.0228(7) 0.2691(2) 0.4840(4) 0.039(2) Uani 1 1 d . . . . .
O2 O -0.4131(6) 0.2163(2) 0.1893(4) 0.087(3) Uani 1 1 d . . . . .
C017 C 0.7562(8) 0.4819(3) 0.4112(6) 0.059(3) Uani 1 1 d . . . . .
H017 H 0.789034 0.465461 0.387216 0.071 Uiso 1 1 calc R U . . .
C018 C 1.1009(7) 0.5961(2) 0.6401(5) 0.046(2) Uani 1 1 d . . . . .
C019 C 0.0718(7) 0.1569(2) 0.3891(4) 0.045(2) Uani 1 1 d . . . . .
C01A C -0.0833(7) 0.2754(3) 0.2736(4) 0.051(2) Uani 1 1 d . . . . .
C01B C 0.9490(7) 0.5645(2) 0.5911(5) 0.050(2) Uani 1 1 d . . . . .
H01B H 0.896297 0.561116 0.554957 0.060 Uiso 1 1 calc R U . . .
C01C C 0.3454(7) 0.2933(2) 0.5937(5) 0.046(2) Uani 1 1 d . . . . .
C01D C 0.5742(7) 0.3692(2) 0.6837(4) 0.045(2) Uani 1 1 d . . . . .
C01E C 0.7877(7) 0.4846(2) 0.4751(5) 0.051(2) Uani 1 1 d . . . . .
H01E H 0.843820 0.470918 0.495992 0.061 Uiso 1 1 calc R U . . .
C01F C 1.0346(7) 0.5471(2) 0.6935(5) 0.046(2) Uani 1 1 d . . . . .
O13 O 0.2408(7) 0.39508(19) 0.7103(4) 0.092(3) Uani 1 1 d . . . . .
C01H C 0.2698(7) 0.2761(2) 0.5418(4) 0.046(2) Uani 1 1 d . . . . .
C01I C -0.1859(7) 0.2560(2) 0.4277(5) 0.048(2) Uani 1 1 d . . . . .
H01I H -0.226645 0.245590 0.391478 0.058 Uiso 1 1 calc R U . . .
C01J C 0.6759(7) 0.5519(2) 0.6472(4) 0.047(2) Uani 1 1 d . . . . .
C01K C 0.6386(7) 0.4009(2) 0.6754(4) 0.046(2) Uani 1 1 d . . . . .
C01L C 0.0565(8) 0.3043(2) 0.3197(5) 0.052(2) Uani 1 1 d . . . . .
C01M C 0.7934(7) 0.4296(2) 0.6506(4) 0.046(2) Uani 1 1 d . . . . .
C01N C 0.7367(7) 0.3995(2) 0.6549(4) 0.048(2) Uani 1 1 d . . . . .
H01N H 0.764889 0.378116 0.643908 0.057 Uiso 1 1 calc R U . . .
C01O C -0.0084(8) 0.1292(3) 0.4612(5) 0.054(2) Uani 1 1 d . . . . .
C01P C 1.0900(7) 0.4373(2) 0.5878(5) 0.049(2) Uani 1 1 d . . . . .
H01P H 1.155641 0.440254 0.572630 0.059 Uiso 1 1 calc R U . . .
C01Q C 0.5990(7) 0.4323(2) 0.6917(5) 0.052(2) Uani 1 1 d . . . . .
H01Q H 0.532656 0.433805 0.706556 0.063 Uiso 1 1 calc R U . . .
C01R C 0.1855(7) 0.2174(2) 0.2857(4) 0.045(2) Uani 1 1 d . . . . .
H01R H 0.176463 0.240524 0.271876 0.054 Uiso 1 1 calc R U . . .
C01S C -0.0687(7) 0.2873(2) 0.5282(5) 0.051(2) Uani 1 1 d . . . . .
H01S H -0.025989 0.299074 0.562039 0.061 Uiso 1 1 calc R U . . .
C01T C -0.1830(7) 0.1898(3) 0.3006(5) 0.054(3) Uani 1 1 d . . . . .
H01T H -0.161699 0.169994 0.325616 0.064 Uiso 1 1 calc R U . . .
C01U C 0.1641(7) 0.2813(2) 0.5379(4) 0.046(2) Uani 1 1 d . . . . .
H01U H 0.138202 0.295997 0.568034 0.055 Uiso 1 1 calc R U . . .
C01V C 0.7361(7) 0.5078(2) 0.5096(5) 0.047(2) Uani 1 1 d . . . . .
C01W C -0.2378(7) 0.2724(2) 0.4717(5) 0.054(2) Uani 1 1 d . . . . .
H01W H -0.312657 0.272605 0.466777 0.064 Uiso 1 1 calc R U . . .
C01X C 1.0320(8) 0.5225(2) 0.7447(5) 0.053(2) Uani 1 1 d . . . . .
C01Y C 0.0011(8) 0.3250(2) 0.2720(5) 0.056(3) Uani 1 1 d . . . . .
C01Z C 0.5410(7) 0.5741(3) 0.5157(5) 0.058(3) Uani 1 1 d . . . . .
O0 O 0.5151(9) 0.5975(3) 0.7516(7) 0.063(3) Uani 0.7 1 d D . P B 2
C021 C -0.1780(7) 0.2886(2) 0.5233(5) 0.050(2) Uani 1 1 d . . . . .
C022 C 0.2345(7) 0.2399(2) 0.4506(5) 0.053(2) Uani 1 1 d . . . . .
H022 H 0.259459 0.225359 0.419883 0.063 Uiso 1 1 calc R U . . .
C023 C 0.6801(6) 0.5400(2) 0.5835(5) 0.046(2) Uani 1 1 d . . . . .
C024 C -0.0414(7) 0.1641(3) 0.4570(5) 0.055(3) Uani 1 1 d . . . . .
C025 C 0.6252(8) 0.5260(3) 0.4130(6) 0.062(3) Uani 1 1 d . . . . .
H025 H 0.571021 0.540291 0.391710 0.075 Uiso 1 1 calc R U . . .
C026 C 0.2189(7) 0.1496(2) 0.3249(4) 0.047(2) Uani 1 1 d . . . . .
H026 H 0.229786 0.126408 0.338340 0.057 Uiso 1 1 calc R U . . .
C027 C 0.6602(7) 0.4618(2) 0.6855(5) 0.058(3) Uani 1 1 d . . . . .
H027 H 0.633429 0.483502 0.695595 0.070 Uiso 1 1 calc R U . . .
C028 C 1.0513(7) 0.4052(2) 0.5969(5) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.7577(7) 0.5372(2) 0.6915(5) 0.052(2) Uani 1 1 d . . . . .
C02A C 0.6768(9) 0.5026(3) 0.3801(6) 0.069(3) Uani 1 1 d . . . . .
H02A H 0.657600 0.500640 0.334966 0.083 Uiso 1 1 calc R U . . .
C02B C 0.5692(8) 0.6069(2) 0.5022(5) 0.062(3) Uani 1 1 d . . . . .
H02B H 0.639594 0.611983 0.496242 0.074 Uiso 1 1 calc R U . . .
C02C C -0.2504(8) 0.2453(3) 0.2250(5) 0.054(2) Uani 1 1 d . . . . .
H02C H -0.272679 0.264276 0.198188 0.064 Uiso 1 1 calc R U . . .
C02D C 0.6562(7) 0.5277(2) 0.4788(5) 0.047(2) Uani 1 1 d . . . . .
C02E C 0.2850(7) 0.1651(3) 0.2874(5) 0.054(3) Uani 1 1 d . . . . .
C02F C 0.3062(7) 0.2542(2) 0.4972(4) 0.048(2) Uani 1 1 d . . . . .
H02F H 0.379338 0.249345 0.499415 0.057 Uiso 1 1 calc R U . . .
C02H C 0.9509(7) 0.4020(2) 0.6151(4) 0.049(2) Uani 1 1 d . . . . .
H02H H 0.921265 0.379921 0.619548 0.059 Uiso 1 1 calc R U . . .
C02I C 1.1123(7) 0.3731(3) 0.5914(5) 0.054(3) Uani 1 1 d . . . . .
F02J F 0.1759(7) 0.3989(2) 0.8376(4) 0.132(3) Uani 1 1 d . . . . .
C20 C 0.108(3) 0.0934(4) 0.4100(15) 0.0684(19) Uani 0.4 1 d G . P C 2
C21 C 0.183(2) 0.0783(5) 0.4562(11) 0.0684(19) Uani 0.4 1 d G . P C 2
H21 H 0.211816 0.090942 0.493242 0.082 Uiso 0.4 1 calc R U P C 2
C25 C 0.2156(15) 0.0448(5) 0.4482(9) 0.0684(19) Uani 0.4 1 d G . P C 2
H25 H 0.266683 0.034486 0.479711 0.082 Uiso 0.4 1 calc R U P C 2
C24 C 0.1735(16) 0.0263(4) 0.3939(10) 0.0684(19) Uani 0.4 1 d G . P C 2
H24 H 0.195824 0.003379 0.388450 0.082 Uiso 0.4 1 calc R U P C 2
C23 C 0.099(2) 0.0414(6) 0.3478(11) 0.0684(19) Uani 0.4 1 d G . P C 2
H23 H 0.070098 0.028728 0.310718 0.082 Uiso 0.4 1 calc R U P C 2
C22 C 0.066(3) 0.0749(6) 0.3558(14) 0.0684(19) Uani 0.4 1 d G . P C 2
H22 H 0.015230 0.085185 0.324247 0.082 Uiso 0.4 1 calc R U P C 2
C02L C 0.5963(9) 0.5741(3) 0.6639(5) 0.070(3) Uani 1 1 d . . . . .
H02L H 0.543173 0.583744 0.632759 0.084 Uiso 1 1 calc R U . . .
C02M C 1.0545(10) 0.4915(3) 0.8341(6) 0.074(3) Uani 1 1 d . . . . .
C02N C 0.6019(10) 0.5808(3) 0.7296(6) 0.082(4) Uani 1 1 d D . . . .
C10 C 1.1874(17) 0.5361(7) 0.8252(14) 0.089(2) Uani 0.3333 1 d DG . P D 2
C11 C 1.288(2) 0.5245(6) 0.8188(14) 0.089(2) Uani 0.3333 1 d G . P D 2
H11 H 1.296790 0.502476 0.800848 0.106 Uiso 0.3333 1 calc R U P D 2
C14 C 1.3753(16) 0.5450(6) 0.8385(13) 0.089(2) Uani 0.3333 1 d G . P D 2
H14 H 1.443923 0.537097 0.834031 0.106 Uiso 0.3333 1 calc R U P D 2
C12 C 1.3622(16) 0.5772(6) 0.8647(12) 0.089(2) Uani 0.3333 1 d G . P D 2
H12 H 1.421947 0.591261 0.878142 0.106 Uiso 0.3333 1 calc R U P D 2
C31B C 1.262(2) 0.5888(5) 0.8712(12) 0.089(2) Uani 0.3333 1 d G . P D 2
H31B H 1.252839 0.610804 0.889067 0.106 Uiso 0.3333 1 calc R U P D 2
C13 C 1.1744(15) 0.5682(7) 0.8514(14) 0.089(2) Uani 0.3333 1 d G . P D 2
H13 H 1.105705 0.576183 0.855884 0.106 Uiso 0.3333 1 calc R U P D 2
C02P C 1.1602(8) 0.6474(3) 0.5978(6) 0.068(3) Uani 1 1 d . . . . .
H02D H 1.155013 0.637583 0.554672 0.101 Uiso 1 1 calc R U . . .
H02E H 1.219818 0.663447 0.604768 0.101 Uiso 1 1 calc R U . . .
H02G H 1.094862 0.659723 0.602048 0.101 Uiso 1 1 calc R U . . .
C02Q C -0.2260(8) 0.3086(2) 0.5730(5) 0.052(2) Uani 1 1 d . . . . .
C02R C -0.0464(8) 0.1061(3) 0.5014(5) 0.068(3) Uani 1 1 d . . . . .
H02R H -0.023372 0.082911 0.503599 0.082 Uiso 1 1 calc R U . . .
C02S C 1.0302(7) 0.4656(2) 0.6014(5) 0.052(2) Uani 1 1 d . . . . .
H02S H 1.057711 0.487905 0.596710 0.062 Uiso 1 1 calc R U . . .
C02T C -0.3118(8) 0.2176(3) 0.2245(5) 0.063(3) Uani 1 1 d . . . . .
C02U C 0.2697(8) 0.1983(3) 0.2669(5) 0.057(3) Uani 1 1 d . . . . .
H02U H 0.315124 0.208428 0.240389 0.068 Uiso 1 1 calc R U . . .
C02V C 0.4373(8) 0.5658(3) 0.5206(6) 0.069(3) Uani 1 1 d . . . . .
H02V H 0.417814 0.542702 0.526816 0.083 Uiso 1 1 calc R U . . .
C0 C -0.1731(10) 0.3173(4) 0.1964(6) 0.079(2) Uani 0.7 1 d DG . P E 2
C29 C -0.1691(8) 0.3127(4) 0.1314(7) 0.079(2) Uani 0.7 1 d G . P E 2
H29 H -0.106054 0.304705 0.117668 0.095 Uiso 0.7 1 calc R U P E 2
C27 C -0.2571(9) 0.3199(3) 0.0865(5) 0.079(2) Uani 0.7 1 d G . P E 2
H27 H -0.254354 0.316749 0.042080 0.095 Uiso 0.7 1 calc R U P E 2
C30 C -0.3493(7) 0.3316(3) 0.1066(4) 0.079(2) Uani 0.7 1 d G . P E 2
H30 H -0.409532 0.336534 0.075957 0.095 Uiso 0.7 1 calc R U P E 2
C9B C -0.3534(8) 0.3362(3) 0.1717(5) 0.079(2) Uani 0.7 1 d G . P E 2
H9B H -0.416412 0.344274 0.185423 0.095 Uiso 0.7 1 calc R U P E 2
C28 C -0.2653(11) 0.3291(3) 0.2166(4) 0.079(2) Uani 0.7 1 d G . P E 2
H28 H -0.268113 0.332230 0.261012 0.095 Uiso 0.7 1 calc R U P E 2
C02X C 0.1501(9) 0.3154(3) 0.3558(6) 0.071(3) Uani 1 1 d . . . . .
H02X H 0.190055 0.300837 0.386403 0.085 Uiso 1 1 calc R U . . .
C02Y C 0.0373(11) 0.3580(3) 0.2621(6) 0.076(4) Uani 1 1 d . . . . .
H02Y H -0.000622 0.372630 0.230720 0.092 Uiso 1 1 calc R U . . .
C02Z C 0.7571(8) 0.5465(3) 0.7558(6) 0.065(3) Uani 1 1 d . . . . .
H02Z H 0.810336 0.537708 0.787807 0.078 Uiso 1 1 calc R U . . .
C030 C 0.3930(9) 0.6255(3) 0.5057(6) 0.077(3) Uani 1 1 d . . . . .
H030 H 0.342448 0.643369 0.504456 0.092 Uiso 1 1 calc R U . . .
C031 C 0.4535(9) 0.1596(3) 0.2536(6) 0.086(4) Uani 1 1 d . . . . .
H03A H 0.433821 0.171614 0.212761 0.128 Uiso 1 1 calc R U . . .
H03B H 0.506967 0.142185 0.248815 0.128 Uiso 1 1 calc R U . . .
H03C H 0.482267 0.176103 0.286766 0.128 Uiso 1 1 calc R U . . .
C032 C 0.3635(8) 0.5913(3) 0.5165(6) 0.075(3) Uani 1 1 d . . . . .
H032 H 0.292529 0.586061 0.520871 0.090 Uiso 1 1 calc R U . . .
C033 C 0.9674(10) 0.4788(3) 0.7923(6) 0.076(3) Uani 1 1 d . . . . .
C034 C 0.4931(10) 0.6327(3) 0.4972(6) 0.087(4) Uani 1 1 d . . . . .
H034 H 0.511761 0.655477 0.487667 0.104 Uiso 1 1 calc R U . . .
C036 C -0.1165(8) 0.1748(3) 0.4953(6) 0.073(3) Uani 1 1 d . . . . .
H036 H -0.141727 0.197790 0.493556 0.088 Uiso 1 1 calc R U . . .
C037 C 0.6806(9) 0.5680(3) 0.7736(6) 0.074(3) Uani 1 1 d . . . . .
H037 H 0.683163 0.574033 0.817491 0.089 Uiso 1 1 calc R U . . .
C039 C 0.1280(11) 0.3688(3) 0.2981(7) 0.086(4) Uani 1 1 d . . . . .
H039 H 0.154022 0.391052 0.290441 0.103 Uiso 1 1 calc R U . . .
C03B C -0.2806(8) 0.1894(3) 0.2608(5) 0.061(3) Uani 1 1 d . . . . .
H03D H -0.324638 0.169677 0.259067 0.073 Uiso 1 1 calc R U . . .
C03E C 1.0913(12) 0.4766(4) 0.8934(6) 0.103(4) Uani 1 1 d . . . . .
H03E H 1.150917 0.484918 0.921275 0.123 Uiso 1 1 calc R U . . .
C03G C 0.1831(10) 0.3491(3) 0.3450(7) 0.079(4) Uani 1 1 d . . . . .
H03G H 0.244174 0.358107 0.370576 0.094 Uiso 1 1 calc R U . . .
C03H C -0.1521(9) 0.1515(3) 0.5349(6) 0.089(4) Uani 1 1 d . . . . .
H03H H -0.201967 0.158679 0.561372 0.106 Uiso 1 1 calc R U . . .
C03I C -0.1190(9) 0.1178(3) 0.5385(6) 0.085(4) Uani 1 1 d . . . . .
H03I H -0.146690 0.102457 0.566868 0.102 Uiso 1 1 calc R U . . .
C03M C 0.9096(10) 0.4503(3) 0.8087(6) 0.087(4) Uani 1 1 d . . . . .
H03M H 0.849365 0.442157 0.780987 0.105 Uiso 1 1 calc R U . . .
C26 C 0.4229(13) 0.6023(5) 0.7090(9) 0.080(5) Uani 0.7 1 d . . P B 2
H26A H 0.435328 0.619216 0.676498 0.120 Uiso 0.7 1 calc R U P B 2
H26B H 0.367309 0.610680 0.732433 0.120 Uiso 0.7 1 calc R U P B 2
H26C H 0.401008 0.580502 0.688087 0.120 Uiso 0.7 1 calc R U P B 2
C03S C -0.4606(11) 0.2497(4) 0.1709(7) 0.123(6) Uani 1 1 d . . . . .
H03F H -0.427303 0.259438 0.135967 0.184 Uiso 1 1 calc R U . . .
H03J H -0.449901 0.265197 0.207925 0.184 Uiso 1 1 calc R U . . .
H03K H -0.536328 0.246774 0.156527 0.184 Uiso 1 1 calc R U . . .
C03U C 0.2679(11) 0.4136(3) 0.8248(7) 0.089(4) Uani 1 1 d . . . . .
C03Z C 1.0304(15) 0.4474(4) 0.9085(8) 0.127(6) Uani 1 1 d . . . . .
H03Z H 1.050265 0.436459 0.948825 0.153 Uiso 1 1 calc R U . . .
C040 C 0.9449(14) 0.4341(5) 0.8680(8) 0.137(7) Uani 1 1 d . . . . .
H040 H 0.909896 0.414234 0.880195 0.165 Uiso 1 1 calc R U . . .
C5 C -0.156(3) 0.3201(11) 0.1945(13) 0.079(2) Uani 0.3 1 d DG . P E 1
C8 C -0.137(2) 0.3118(11) 0.1333(16) 0.079(2) Uani 0.3 1 d G . P E 1
H8 H -0.076697 0.298302 0.128001 0.095 Uiso 0.3 1 calc R U P E 1
C6 C -0.204(2) 0.3231(8) 0.0798(12) 0.079(2) Uani 0.3 1 d G . P E 1
H6 H -0.190938 0.317334 0.037920 0.095 Uiso 0.3 1 calc R U P E 1
C9 C -0.2922(19) 0.3428(7) 0.0875(9) 0.079(2) Uani 0.3 1 d G . P E 1
H9 H -0.338573 0.350481 0.050935 0.095 Uiso 0.3 1 calc R U P E 1
C9A C -0.3120(19) 0.3511(7) 0.1487(11) 0.079(2) Uani 0.3 1 d G . P E 1
H9A H -0.371967 0.364597 0.154031 0.095 Uiso 0.3 1 calc R U P E 1
C7 C -0.244(3) 0.3398(8) 0.2023(9) 0.079(2) Uani 0.3 1 d G . P E 1
H7 H -0.257726 0.345566 0.244113 0.095 Uiso 0.3 1 calc R U P E 1
C15 C 1.1999(8) 0.5332(4) 0.8235(7) 0.089(2) Uani 0.6667 1 d DG . P D 1
C16 C 1.2828(11) 0.5201(3) 0.7950(6) 0.089(2) Uani 0.6667 1 d G . P D 1
H16 H 1.270335 0.502180 0.764345 0.106 Uiso 0.6667 1 calc R U P D 1
C19 C 1.3839(9) 0.5333(3) 0.8116(6) 0.089(2) Uani 0.6667 1 d G . P D 1
H19 H 1.440584 0.524399 0.792139 0.106 Uiso 0.6667 1 calc R U P D 1
C17 C 1.4022(8) 0.5596(3) 0.8565(6) 0.089(2) Uani 0.6667 1 d G . P D 1
H17 H 1.471317 0.568606 0.867754 0.106 Uiso 0.6667 1 calc R U P D 1
C31A C 1.3193(10) 0.5726(3) 0.8849(6) 0.089(2) Uani 0.6667 1 d G . P D 1
H31A H 1.331801 0.590595 0.915576 0.106 Uiso 0.6667 1 calc R U P D 1
C18 C 1.2182(8) 0.5594(3) 0.8684(6) 0.089(2) Uani 0.6667 1 d G . P D 1
H18 H 1.161551 0.568377 0.887784 0.106 Uiso 0.6667 1 calc R U P D 1
Ag4 Ag 0.4254(7) 0.3245(2) 0.7274(4) 0.070(2) Uiso 0.1 1 d D . P A 2
Ag3 Ag 0.5822(8) 0.2869(3) 0.6756(5) 0.090(3) Uiso 0.1 1 d D . P A 2
C1A C 0.1174(16) 0.0948(3) 0.4087(10) 0.0684(19) Uani 0.6 1 d G . P C 1
C1B C 0.2071(14) 0.0877(3) 0.4524(8) 0.0684(19) Uani 0.6 1 d G . P C 1
H1B H 0.232884 0.104108 0.484186 0.082 Uiso 0.6 1 calc R U P C 1
C1F C 0.2590(10) 0.0565(3) 0.4495(6) 0.0684(19) Uani 0.6 1 d G . P C 1
H1F H 0.320306 0.051668 0.479361 0.082 Uiso 0.6 1 calc R U P C 1
C1E C 0.2212(10) 0.0325(3) 0.4030(6) 0.0684(19) Uani 0.6 1 d G . P C 1
H1E H 0.256730 0.011205 0.401053 0.082 Uiso 0.6 1 calc R U P C 1
C1D C 0.1315(12) 0.0396(4) 0.3594(7) 0.0684(19) Uani 0.6 1 d G . P C 1
H1D H 0.105731 0.023182 0.327569 0.082 Uiso 0.6 1 calc R U P C 1
C1C C 0.0796(15) 0.0708(4) 0.3622(9) 0.0684(19) Uani 0.6 1 d G . P C 1
H1C H 0.018307 0.075622 0.332393 0.082 Uiso 0.6 1 calc R U P C 1
O12 O 0.564(3) 0.6099(7) 0.761(2) 0.103(14) Uani 0.3 1 d D . P B 1
C1G C 0.476(5) 0.6248(17) 0.714(3) 0.14(2) Uani 0.3 1 d . U P B 1
H1GA H 0.505591 0.634654 0.677241 0.212 Uiso 0.3 1 calc R U P B 1
H1GB H 0.439760 0.642796 0.734400 0.212 Uiso 0.3 1 calc R U P B 1
H1GC H 0.425852 0.606644 0.698108 0.212 Uiso 0.3 1 calc R U P B 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 N5 2.120(7) . ?
Ir1 N6 2.115(7) . ?
Ir1 N3 2.054(8) . ?
Ir1 N1 2.033(7) . ?
Ir1 C2 2.005(9) . ?
Ir1 C1 2.024(9) . ?
Ir2 N9 2.035(8) . ?
Ir2 N11 2.108(8) . ?
Ir2 N12 2.112(7) . ?
Ir2 N7 2.030(9) . ?
Ir2 C4 2.021(9) . ?
Ir2 C3 2.006(10) . ?
Ag1 Ag2 2.9095(14) . ?
Ag1 O5 2.318(6) . ?
Ag1 O8 2.218(6) . ?
Ag1 O13 2.422(8) . ?
Ag1 C01T 2.421(9) 4_666 ?
Ag1 C03B 2.510(10) 4_666 ?
Ag2 O7 2.389(6) . ?
Ag2 O6 2.270(6) . ?
Ag2 C1 2.496(9) 4_666 ?
Ag2 C01R 2.477(9) 4_666 ?
S005 O14 1.452(7) . ?
S005 O15 1.433(8) . ?
S005 O13 1.454(8) . ?
S005 C03U 1.754(14) . ?
O7 C01D 1.267(10) . ?
O7 Ag3 2.176(12) . ?
O11 C018 1.364(10) . ?
O11 C02P 1.398(11) . ?
O5 C01C 1.262(10) . ?
O6 C01C 1.235(10) . ?
O6 Ag3 2.262(12) . ?
N5 C00J 1.360(10) . ?
N5 C022 1.361(10) . ?
N9 C01V 1.400(12) . ?
N9 C023 1.333(10) . ?
N6 C015 1.323(10) . ?
N6 C01I 1.369(11) . ?
O10 H10 1.0(2) . ?
O10 C02I 1.308(10) . ?
N3 C01A 1.359(12) . ?
N3 C01L 1.403(11) . ?
N1 C019 1.346(10) . ?
N1 C024 1.402(12) . ?
O8 C01D 1.242(10) . ?
O8 Ag4 2.159(11) . ?
N11 C013 1.348(11) . ?
N11 C02S 1.349(11) . ?
O3 H3 0.8400 . ?
O3 C02Q 1.314(11) . ?
C00J C015 1.487(11) . ?
C00J C01U 1.379(12) . ?
O1 C02E 1.384(11) . ?
O1 C031 1.417(12) . ?
N12 C01M 1.347(11) . ?
N12 C027 1.349(11) . ?
O4 C02Q 1.200(11) . ?
N7 C01X 1.330(12) . ?
N7 C033 1.383(13) . ?
N2 C019 1.358(11) . ?
N2 C01O 1.398(11) . ?
N2 C20 1.412(17) . ?
N2 C1A 1.423(13) . ?
C4 C01B 1.406(12) . ?
C4 C01F 1.392(13) . ?
C00Q C2 1.421(12) . ?
C00Q C01A 1.447(13) . ?
C00Q C02C 1.388(12) . ?
C2 C01T 1.415(12) . ?
C2 Ag4 2.447(12) 4_565 ?
N4 C01A 1.381(12) . ?
N4 C01Y 1.357(12) . ?
N4 C0 1.459(10) . ?
N4 C5 1.386(15) . ?
O9 C02I 1.213(11) . ?
F00V C03U 1.366(14) . ?
N8 C01X 1.380(12) . ?
N8 C02M 1.380(13) . ?
N8 C10 1.385(15) . ?
N8 C15 1.463(11) . ?
C00X H00X 0.9500 . ?
C00X C018 1.382(12) . ?
C00X C01B 1.387(12) . ?
N10 C01Z 1.449(12) . ?
N10 C023 1.375(12) . ?
N10 C02D 1.374(11) . ?
C1 C011 1.446(12) . ?
C1 C01R 1.401(12) . ?
C011 C019 1.453(12) . ?
C011 C026 1.376(11) . ?
F012 C03U 1.339(14) . ?
C013 C01M 1.482(11) . ?
C013 C02H 1.360(12) . ?
C014 H014 0.9500 . ?
C014 C018 1.390(12) . ?
C014 C01F 1.435(12) . ?
C015 C01S 1.371(12) . ?
O2 C02T 1.397(11) . ?
O2 C03S 1.463(15) . ?
C017 H017 0.9500 . ?
C017 C01E 1.351(14) . ?
C017 C02A 1.388(15) . ?
C01B H01B 0.9500 . ?
C01C C01H 1.507(13) . ?
C01D C01K 1.509(12) . ?
C01E H01E 0.9500 . ?
C01E C01V 1.387(13) . ?
C01F C01X 1.448(13) . ?
C01H C01U 1.361(12) . ?
C01H C02F 1.400(12) . ?
C01I H01I 0.9500 . ?
C01I C01W 1.373(12) . ?
C01J C023 1.428(13) . ?
C01J C3 1.417(13) . ?
C01J C02L 1.421(13) . ?
C01K C01N 1.389(12) . ?
C01K C01Q 1.387(12) . ?
C01L C01Y 1.399(13) . ?
C01L C02X 1.391(14) . ?
C01M C01N 1.388(12) . ?
C01N H01N 0.9500 . ?
C01O C024 1.424(13) . ?
C01O C02R 1.374(13) . ?
C01P H01P 0.9500 . ?
C01P C028 1.371(12) . ?
C01P C02S 1.395(12) . ?
C01Q H01Q 0.9500 . ?
C01Q C027 1.410(12) . ?
C01R H01R 0.9500 . ?
C01R C02U 1.413(12) . ?
C01R Ag3 2.501(14) 4_565 ?
C01S H01S 0.9500 . ?
C01S C021 1.390(12) . ?
C01T H01T 0.9500 . ?
C01T C03B 1.400(13) . ?
C01T Ag4 2.290(12) 4_565 ?
C01U H01U 0.9500 . ?
C01V C02D 1.369(13) . ?
C01W H01W 0.9500 . ?
C01W C021 1.388(13) . ?
C01Y C02Y 1.392(14) . ?
C01Z C02B 1.370(13) . ?
C01Z C02V 1.386(13) . ?
O0 C02N 1.423(14) . ?
O0 C26 1.39(2) . ?
C021 C02Q 1.506(13) . ?
C022 H022 0.9500 . ?
C022 C02F 1.361(12) . ?
C024 C036 1.407(13) . ?
C025 H025 0.9500 . ?
C025 C02A 1.370(14) . ?
C025 C02D 1.386(14) . ?
C026 H026 0.9500 . ?
C026 C02E 1.381(13) . ?
C027 H027 0.9500 . ?
C028 C02H 1.401(12) . ?
C028 C02I 1.486(12) . ?
C3 C02Z 1.402(14) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C034 1.393(15) . ?
C02C H02C 0.9500 . ?
C02C C02T 1.336(14) . ?
C02E C02U 1.368(13) . ?
C02F H02F 0.9500 . ?
C02H H02H 0.9500 . ?
F02J C03U 1.371(15) . ?
C20 C21 1.3900 . ?
C20 C22 1.3900 . ?
C21 H21 0.9500 . ?
C21 C25 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 . ?
C02L H02L 0.9500 . ?
C02L C02N 1.400(16) . ?
C02M C033 1.404(16) . ?
C02M C03E 1.396(16) . ?
C02N C037 1.359(15) . ?
C02N O12 1.44(2) . ?
C10 C11 1.3900 . ?
C10 C13 1.3900 . ?
C11 H11 0.9500 . ?
C11 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C13 1.3900 . ?
C13 H13 0.9500 . ?
C02P H02D 0.9800 . ?
C02P H02E 0.9800 . ?
C02P H02G 0.9800 . ?
C02R H02R 0.9500 . ?
C02R C03I 1.378(15) . ?
C02S H02S 0.9500 . ?
C02T C03B 1.364(15) . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C032 1.365(14) . ?
C0 C29 1.3900 . ?
C0 C28 1.3900 . ?
C29 H29 0.9500 . ?
C29 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C28 1.3900 . ?
C28 H28 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C03G 1.408(14) . ?
C02Y H02Y 0.9500 . ?
C02Y C039 1.359(17) . ?
C02Z H02Z 0.9500 . ?
C02Z C037 1.384(14) . ?
C030 H030 0.9500 . ?
C030 C032 1.411(15) . ?
C030 C034 1.351(15) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H032 0.9500 . ?
C033 C03M 1.409(14) . ?
C034 H034 0.9500 . ?
C036 H036 0.9500 . ?
C036 C03H 1.358(15) . ?
C037 H037 0.9500 . ?
C039 H039 0.9500 . ?
C039 C03G 1.364(17) . ?
C03B H03D 0.9500 . ?
C03E H03E 0.9500 . ?
C03E C03Z 1.442(18) . ?
C03G H03G 0.9500 . ?
C03H H03H 0.9500 . ?
C03H C03I 1.378(16) . ?
C03I H03I 0.9500 . ?
C03M H03M 0.9500 . ?
C03M C040 1.413(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C03S H03F 0.9800 . ?
C03S H03J 0.9800 . ?
C03S H03K 0.9800 . ?
C03Z H03Z 0.9500 . ?
C03Z C040 1.38(2) . ?
C040 H040 0.9500 . ?
C5 C8 1.3900 . ?
C5 C7 1.3900 . ?
C8 H8 0.9500 . ?
C8 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C7 1.3900 . ?
C7 H7 0.9500 . ?
C15 C16 1.3900 . ?
C15 C18 1.3900 . ?
C16 H16 0.9500 . ?
C16 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C18 1.3900 . ?
C18 H18 0.9500 . ?
Ag4 Ag3 2.832(9) . ?
C1A C1B 1.3900 . ?
C1A C1C 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1F 1.3900 . ?
C1F H1F 0.9500 . ?
C1F C1E 1.3900 . ?
C1E H1E 0.9500 . ?
C1E C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C1C 1.3900 . ?
C1C H1C 0.9500 . ?
O12 C1G 1.52(7) . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 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
N6 Ir1 N5 77.4(3) . . ?
N3 Ir1 N5 95.6(3) . . ?
N3 Ir1 N6 86.7(3) . . ?
N1 Ir1 N5 92.1(3) . . ?
N1 Ir1 N6 98.2(3) . . ?
N1 Ir1 N3 171.7(3) . . ?
C2 Ir1 N5 170.6(3) . . ?
C2 Ir1 N6 94.3(3) . . ?
C2 Ir1 N3 79.4(3) . . ?
C2 Ir1 N1 93.4(3) . . ?
C2 Ir1 C1 94.8(3) . . ?
C1 Ir1 N5 93.7(3) . . ?
C1 Ir1 N6 170.8(3) . . ?
C1 Ir1 N3 96.7(3) . . ?
C1 Ir1 N1 79.5(3) . . ?
N9 Ir2 N11 100.7(3) . . ?
N9 Ir2 N12 88.1(3) . . ?
N11 Ir2 N12 76.5(3) . . ?
N7 Ir2 N9 170.3(3) . . ?
N7 Ir2 N11 86.8(3) . . ?
N7 Ir2 N12 99.7(3) . . ?
C4 Ir2 N9 93.2(3) . . ?
C4 Ir2 N11 99.3(3) . . ?
C4 Ir2 N12 175.7(3) . . ?
C4 Ir2 N7 79.5(3) . . ?
C3 Ir2 N9 79.3(4) . . ?
C3 Ir2 N11 171.9(3) . . ?
C3 Ir2 N12 95.5(3) . . ?
C3 Ir2 N7 94.1(4) . . ?
C3 Ir2 C4 88.8(4) . . ?
O5 Ag1 Ag2 77.45(16) . . ?
O5 Ag1 O13 105.8(3) . . ?
O5 Ag1 C01T 121.7(3) . 4_666 ?
O5 Ag1 C03B 101.0(3) . 4_666 ?
O8 Ag1 Ag2 70.99(17) . . ?
O8 Ag1 O5 104.6(2) . . ?
O8 Ag1 O13 96.4(3) . . ?
O8 Ag1 C01T 118.7(3) . 4_666 ?
O8 Ag1 C03B 150.8(3) . 4_666 ?
O13 Ag1 Ag2 167.3(2) . . ?
O13 Ag1 C03B 89.8(3) . 4_666 ?
C01T Ag1 Ag2 81.7(2) 4_666 . ?
C01T Ag1 O13 106.0(3) 4_666 . ?
C01T Ag1 C03B 32.9(3) 4_666 4_666 ?
C03B Ag1 Ag2 101.7(2) 4_666 . ?
O7 Ag2 Ag1 81.69(15) . . ?
O7 Ag2 C1 105.8(3) . 4_666 ?
O7 Ag2 C01R 95.4(3) . 4_666 ?
O6 Ag2 Ag1 82.88(17) . . ?
O6 Ag2 O7 94.4(2) . . ?
O6 Ag2 C1 159.3(3) . 4_666 ?
O6 Ag2 C01R 142.6(3) . 4_666 ?
C1 Ag2 Ag1 104.1(2) 4_666 . ?
C01R Ag2 Ag1 134.3(2) 4_666 . ?
C01R Ag2 C1 32.7(3) 4_666 4_666 ?
O14 S005 O13 113.4(5) . . ?
O14 S005 C03U 105.5(6) . . ?
O15 S005 O14 116.2(5) . . ?
O15 S005 O13 115.7(5) . . ?
O15 S005 C03U 101.9(6) . . ?
O13 S005 C03U 101.6(6) . . ?
C01D O7 Ag2 107.5(5) . . ?
C01D O7 Ag3 136.5(6) . . ?
C018 O11 C02P 117.4(8) . . ?
C01C O5 Ag1 121.5(6) . . ?
C01C O6 Ag2 121.3(6) . . ?
C01C O6 Ag3 136.7(7) . . ?
C00J N5 Ir1 115.3(5) . . ?
C00J N5 C022 117.7(7) . . ?
C022 N5 Ir1 126.9(6) . . ?
C01V N9 Ir2 137.9(6) . . ?
C023 N9 Ir2 114.7(7) . . ?
C023 N9 C01V 107.2(8) . . ?
C015 N6 Ir1 115.7(5) . . ?
C015 N6 C01I 117.7(7) . . ?
C01I N6 Ir1 126.6(6) . . ?
C02I O10 H10 116.3 . . ?
C01A N3 Ir1 114.3(6) . . ?
C01A N3 C01L 106.6(8) . . ?
C01L N3 Ir1 138.9(7) . . ?
C019 N1 Ir1 116.5(6) . . ?
C019 N1 C024 106.4(8) . . ?
C024 N1 Ir1 137.1(6) . . ?
C01D O8 Ag1 127.4(6) . . ?
C01D O8 Ag4 109.9(6) . . ?
C013 N11 Ir2 117.0(6) . . ?
C013 N11 C02S 117.9(8) . . ?
C02S N11 Ir2 124.6(6) . . ?
C02Q O3 H3 109.5 . . ?
N5 C00J C015 114.4(7) . . ?
N5 C00J C01U 120.8(8) . . ?
C01U C00J C015 124.7(8) . . ?
C02E O1 C031 116.4(9) . . ?
C01M N12 Ir2 116.7(5) . . ?
C01M N12 C027 119.0(8) . . ?
C027 N12 Ir2 124.3(6) . . ?
C01X N7 Ir2 114.7(7) . . ?
C01X N7 C033 108.1(9) . . ?
C033 N7 Ir2 137.2(8) . . ?
C019 N2 C01O 108.2(7) . . ?
C019 N2 C20 133.4(15) . . ?
C019 N2 C1A 128.9(11) . . ?
C01O N2 C20 118.4(15) . . ?
C01O N2 C1A 122.9(11) . . ?
C01B C4 Ir2 128.2(7) . . ?
C01F C4 Ir2 116.0(7) . . ?
C01F C4 C01B 115.8(8) . . ?
C2 C00Q C01A 111.3(8) . . ?
C02C C00Q C2 122.8(9) . . ?
C02C C00Q C01A 125.8(9) . . ?
Ir1 C2 Ag4 111.7(4) . 4_565 ?
C00Q C2 Ir1 116.6(6) . . ?
C00Q C2 Ag4 102.4(6) . 4_565 ?
C01T C2 Ir1 128.2(7) . . ?
C01T C2 C00Q 113.9(8) . . ?
C01T C2 Ag4 66.6(5) . 4_565 ?
C01A N4 C0 120.6(10) . . ?
C01A N4 C5 129(2) . . ?
C01Y N4 C01A 108.2(8) . . ?
C01Y N4 C0 130.9(10) . . ?
C01Y N4 C5 123(2) . . ?
C01X N8 C10 127.1(15) . . ?
C01X N8 C15 127.6(10) . . ?
C02M N8 C01X 107.0(9) . . ?
C02M N8 C10 125.7(16) . . ?
C02M N8 C15 123.8(10) . . ?
C018 C00X H00X 119.7 . . ?
C018 C00X C01B 120.6(9) . . ?
C01B C00X H00X 119.7 . . ?
C023 N10 C01Z 124.1(8) . . ?
C02D N10 C01Z 127.1(9) . . ?
C02D N10 C023 108.6(8) . . ?
Ir1 C1 Ag2 102.3(3) . 4_565 ?
C011 C1 Ir1 115.6(7) . . ?
C011 C1 Ag2 108.4(6) . 4_565 ?
C01R C1 Ir1 129.4(7) . . ?
C01R C1 Ag2 72.9(5) . 4_565 ?
C01R C1 C011 113.5(8) . . ?
C1 C011 C019 111.6(8) . . ?
C026 C011 C1 124.3(9) . . ?
C026 C011 C019 123.5(9) . . ?
N11 C013 C01M 114.5(8) . . ?
N11 C013 C02H 122.4(8) . . ?
C02H C013 C01M 122.9(8) . . ?
C018 C014 H014 120.5 . . ?
C018 C014 C01F 119.0(9) . . ?
C01F C014 H014 120.5 . . ?
N6 C015 C00J 116.9(7) . . ?
N6 C015 C01S 122.7(8) . . ?
C01S C015 C00J 120.5(8) . . ?
C02T O2 C03S 115.3(10) . . ?
C01E C017 H017 119.5 . . ?
C01E C017 C02A 120.9(10) . . ?
C02A C017 H017 119.5 . . ?
O11 C018 C00X 125.5(8) . . ?
O11 C018 C014 115.0(8) . . ?
C00X C018 C014 119.4(9) . . ?
N1 C019 N2 111.6(8) . . ?
N1 C019 C011 116.6(8) . . ?
N2 C019 C011 131.8(8) . . ?
N3 C01A C00Q 117.5(9) . . ?
N3 C01A N4 109.8(9) . . ?
N4 C01A C00Q 132.8(9) . . ?
C4 C01B H01B 118.6 . . ?
C00X C01B C4 122.8(9) . . ?
C00X C01B H01B 118.6 . . ?
O5 C01C C01H 115.8(8) . . ?
O6 C01C O5 126.4(9) . . ?
O6 C01C C01H 117.7(8) . . ?
O7 C01D C01K 118.7(8) . . ?
O8 C01D O7 125.8(8) . . ?
O8 C01D C01K 115.5(8) . . ?
C017 C01E H01E 120.7 . . ?
C017 C01E C01V 118.6(9) . . ?
C01V C01E H01E 120.7 . . ?
C4 C01F C014 122.2(8) . . ?
C4 C01F C01X 111.8(8) . . ?
C014 C01F C01X 126.0(9) . . ?
S005 O13 Ag1 129.5(5) . . ?
C01U C01H C01C 120.3(8) . . ?
C01U C01H C02F 118.5(8) . . ?
C02F C01H C01C 121.2(8) . . ?
N6 C01I H01I 118.5 . . ?
N6 C01I C01W 123.0(9) . . ?
C01W C01I H01I 118.5 . . ?
C3 C01J C023 111.2(8) . . ?
C3 C01J C02L 124.8(9) . . ?
C02L C01J C023 124.0(9) . . ?
C01N C01K C01D 122.7(8) . . ?
C01Q C01K C01D 117.7(8) . . ?
C01Q C01K C01N 119.5(8) . . ?
C01Y C01L N3 107.8(9) . . ?
C02X C01L N3 131.0(10) . . ?
C02X C01L C01Y 121.2(9) . . ?
N12 C01M C013 115.1(8) . . ?
N12 C01M C01N 121.7(8) . . ?
C01N C01M C013 123.2(8) . . ?
C01K C01N H01N 120.2 . . ?
C01M C01N C01K 119.6(8) . . ?
C01M C01N H01N 120.2 . . ?
N2 C01O C024 105.4(8) . . ?
C02R C01O N2 132.3(10) . . ?
C02R C01O C024 122.3(10) . . ?
C028 C01P H01P 120.9 . . ?
C028 C01P C02S 118.1(8) . . ?
C02S C01P H01P 120.9 . . ?
C01K C01Q H01Q 121.1 . . ?
C01K C01Q C027 117.9(8) . . ?
C027 C01Q H01Q 121.1 . . ?
Ag2 C01R H01R 86.8 4_565 . ?
Ag2 C01R Ag3 27.7(2) 4_565 4_565 ?
C1 C01R Ag2 74.4(5) . 4_565 ?
C1 C01R H01R 118.5 . . ?
C1 C01R C02U 123.0(9) . . ?
C1 C01R Ag3 101.9(6) . 4_565 ?
C02U C01R Ag2 108.8(6) . 4_565 ?
C02U C01R H01R 118.5 . . ?
C02U C01R Ag3 91.5(6) . 4_565 ?
Ag3 C01R H01R 75.8 4_565 . ?
C015 C01S H01S 120.1 . . ?
C015 C01S C021 119.8(9) . . ?
C021 C01S H01S 120.1 . . ?
Ag1 C01T H01T 85.0 4_565 . ?
C2 C01T Ag1 107.9(6) . 4_565 ?
C2 C01T H01T 118.8 . . ?
C2 C01T Ag4 78.8(6) . 4_565 ?
C03B C01T Ag1 77.1(6) . 4_565 ?
C03B C01T C2 122.4(10) . . ?
C03B C01T H01T 118.8 . . ?
C03B C01T Ag4 99.8(7) . 4_565 ?
Ag4 C01T H01T 91.4 4_565 . ?
C00J C01U H01U 119.5 . . ?
C01H C01U C00J 121.1(8) . . ?
C01H C01U H01U 119.5 . . ?
C01E C01V N9 131.2(9) . . ?
C02D C01V N9 108.7(8) . . ?
C02D C01V C01E 120.1(9) . . ?
C01I C01W H01W 120.8 . . ?
C01I C01W C021 118.3(9) . . ?
C021 C01W H01W 120.8 . . ?
N7 C01X N8 110.3(9) . . ?
N7 C01X C01F 118.0(9) . . ?
N8 C01X C01F 131.6(9) . . ?
N4 C01Y C01L 107.7(8) . . ?
N4 C01Y C02Y 132.5(11) . . ?
C02Y C01Y C01L 119.8(11) . . ?
C02B C01Z N10 119.5(8) . . ?
C02B C01Z C02V 121.1(10) . . ?
C02V C01Z N10 119.4(9) . . ?
C26 O0 C02N 118.9(13) . . ?
C01S C021 C02Q 118.5(9) . . ?
C01W C021 C01S 118.4(9) . . ?
C01W C021 C02Q 123.1(9) . . ?
N5 C022 H022 118.4 . . ?
N5 C022 C02F 123.3(9) . . ?
C02F C022 H022 118.4 . . ?
N9 C023 N10 109.1(8) . . ?
N9 C023 C01J 118.3(9) . . ?
N10 C023 C01J 132.6(8) . . ?
N1 C024 C01O 108.4(8) . . ?
N1 C024 C036 133.5(9) . . ?
C036 C024 C01O 118.0(10) . . ?
C02A C025 H025 121.7 . . ?
C02A C025 C02D 116.7(10) . . ?
C02D C025 H025 121.7 . . ?
C011 C026 H026 120.8 . . ?
C011 C026 C02E 118.3(9) . . ?
C02E C026 H026 120.8 . . ?
N12 C027 C01Q 122.4(8) . . ?
N12 C027 H027 118.8 . . ?
C01Q C027 H027 118.8 . . ?
C01P C028 C02H 119.0(8) . . ?
C01P C028 C02I 123.4(8) . . ?
C02H C028 C02I 117.5(8) . . ?
C01J C3 Ir2 116.3(7) . . ?
C02Z C3 Ir2 128.4(8) . . ?
C02Z C3 C01J 115.1(9) . . ?
C017 C02A H02A 119.2 . . ?
C025 C02A C017 121.6(11) . . ?
C025 C02A H02A 119.2 . . ?
C01Z C02B H02B 120.5 . . ?
C01Z C02B C034 119.1(10) . . ?
C034 C02B H02B 120.5 . . ?
C00Q C02C H02C 120.0 . . ?
C02T C02C C00Q 120.0(10) . . ?
C02T C02C H02C 120.0 . . ?
N10 C02D C025 131.6(9) . . ?
C01V C02D N10 106.4(9) . . ?
C01V C02D C025 122.1(9) . . ?
C026 C02E O1 113.3(9) . . ?
C02U C02E O1 125.1(9) . . ?
C02U C02E C026 121.6(9) . . ?
C01H C02F H02F 120.7 . . ?
C022 C02F C01H 118.5(8) . . ?
C022 C02F H02F 120.7 . . ?
C013 C02H C028 119.5(8) . . ?
C013 C02H H02H 120.2 . . ?
C028 C02H H02H 120.2 . . ?
O10 C02I C028 115.2(9) . . ?
O9 C02I O10 123.1(9) . . ?
O9 C02I C028 121.6(8) . . ?
C21 C20 N2 123.6(19) . . ?
C21 C20 C22 120.0 . . ?
C22 C20 N2 116.1(19) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C25 120.0 . . ?
C25 C21 H21 120.0 . . ?
C21 C25 H25 120.0 . . ?
C24 C25 C21 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 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C20 C22 H22 120.0 . . ?
C23 C22 C20 120.0 . . ?
C23 C22 H22 120.0 . . ?
C01J C02L H02L 122.4 . . ?
C02N C02L C01J 115.1(10) . . ?
C02N C02L H02L 122.4 . . ?
N8 C02M C033 107.1(10) . . ?
N8 C02M C03E 129.6(13) . . ?
C03E C02M C033 123.2(11) . . ?
C02L C02N O0 118.6(12) . . ?
C02L C02N O12 130(2) . . ?
C037 C02N O0 118.8(12) . . ?
C037 C02N C02L 122.1(10) . . ?
C037 C02N O12 104(2) . . ?
N8 C10 C11 124(2) . . ?
N8 C10 C13 116(2) . . ?
C11 C10 C13 120.0 . . ?
C10 C11 H11 120.0 . . ?
C14 C11 C10 120.0 . . ?
C14 C11 H11 120.0 . . ?
C11 C14 H14 120.0 . . ?
C11 C14 C12 120.0 . . ?
C12 C14 H14 120.0 . . ?
C14 C12 H12 120.0 . . ?
C14 C12 C31B 120.0 . . ?
C31B C12 H12 120.0 . . ?
C12 C31B H31B 120.0 . . ?
C13 C31B C12 120.0 . . ?
C13 C31B H31B 120.0 . . ?
C10 C13 H13 120.0 . . ?
C31B C13 C10 120.0 . . ?
C31B C13 H13 120.0 . . ?
O11 C02P H02D 109.5 . . ?
O11 C02P H02E 109.5 . . ?
O11 C02P H02G 109.5 . . ?
H02D C02P H02E 109.5 . . ?
H02D C02P H02G 109.5 . . ?
H02E C02P H02G 109.5 . . ?
O3 C02Q C021 114.9(9) . . ?
O4 C02Q O3 124.1(9) . . ?
O4 C02Q C021 121.0(9) . . ?
C01O C02R H02R 121.2 . . ?
C01O C02R C03I 117.6(10) . . ?
C03I C02R H02R 121.2 . . ?
N11 C02S C01P 122.8(8) . . ?
N11 C02S H02S 118.6 . . ?
C01P C02S H02S 118.6 . . ?
C02C C02T O2 122.1(11) . . ?
C02C C02T C03B 121.5(10) . . ?
C03B C02T O2 116.3(11) . . ?
C01R C02U H02U 120.4 . . ?
C02E C02U C01R 119.2(9) . . ?
C02E C02U H02U 120.4 . . ?
C01Z C02V H02V 120.3 . . ?
C032 C02V C01Z 119.3(10) . . ?
C032 C02V H02V 120.3 . . ?
C29 C0 N4 120.3(10) . . ?
C29 C0 C28 120.0 . . ?
C28 C0 N4 119.5(10) . . ?
C0 C29 H29 120.0 . . ?
C27 C29 C0 120.0 . . ?
C27 C29 H29 120.0 . . ?
C29 C27 H27 120.0 . . ?
C29 C27 C30 120.0 . . ?
C30 C27 H27 120.0 . . ?
C27 C30 H30 120.0 . . ?
C9B C30 C27 120.0 . . ?
C9B C30 H30 120.0 . . ?
C30 C9B H9B 120.0 . . ?
C28 C9B C30 120.0 . . ?
C28 C9B H9B 120.0 . . ?
C0 C28 H28 120.0 . . ?
C9B C28 C0 120.0 . . ?
C9B C28 H28 120.0 . . ?
C01L C02X H02X 121.4 . . ?
C01L C02X C03G 117.2(11) . . ?
C03G C02X H02X 121.4 . . ?
C01Y C02Y H02Y 120.7 . . ?
C039 C02Y C01Y 118.6(12) . . ?
C039 C02Y H02Y 120.7 . . ?
C3 C02Z H02Z 119.3 . . ?
C037 C02Z C3 121.5(11) . . ?
C037 C02Z H02Z 119.3 . . ?
C032 C030 H030 120.0 . . ?
C034 C030 H030 120.0 . . ?
C034 C030 C032 120.0(11) . . ?
O1 C031 H03A 109.5 . . ?
O1 C031 H03B 109.5 . . ?
O1 C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02V C032 C030 119.8(10) . . ?
C02V C032 H032 120.1 . . ?
C030 C032 H032 120.1 . . ?
N7 C033 C02M 107.4(9) . . ?
N7 C033 C03M 131.1(12) . . ?
C02M C033 C03M 121.4(11) . . ?
C02B C034 H034 119.7 . . ?
C030 C034 C02B 120.5(10) . . ?
C030 C034 H034 119.7 . . ?
C024 C036 H036 120.9 . . ?
C03H C036 C024 118.2(11) . . ?
C03H C036 H036 120.9 . . ?
C02N C037 C02Z 121.4(11) . . ?
C02N C037 H037 119.3 . . ?
C02Z C037 H037 119.3 . . ?
C02Y C039 H039 118.7 . . ?
C02Y C039 C03G 122.5(11) . . ?
C03G C039 H039 118.7 . . ?
Ag1 C03B H03D 89.4 4_565 . ?
C01T C03B Ag1 70.0(5) . 4_565 ?
C01T C03B H03D 120.4 . . ?
C02T C03B Ag1 110.6(7) . 4_565 ?
C02T C03B C01T 119.3(10) . . ?
C02T C03B H03D 120.4 . . ?
C02M C03E H03E 123.1 . . ?
C02M C03E C03Z 113.8(14) . . ?
C03Z C03E H03E 123.1 . . ?
C02X C03G H03G 119.8 . . ?
C039 C03G C02X 120.5(12) . . ?
C039 C03G H03G 119.8 . . ?
C036 C03H H03H 118.5 . . ?
C036 C03H C03I 123.0(12) . . ?
C03I C03H H03H 118.5 . . ?
C02R C03I H03I 119.6 . . ?
C03H C03I C02R 120.8(11) . . ?
C03H C03I H03I 119.6 . . ?
C033 C03M H03M 121.4 . . ?
C033 C03M C040 117.2(13) . . ?
C040 C03M H03M 121.4 . . ?
O0 C26 H26A 109.5 . . ?
O0 C26 H26B 109.5 . . ?
O0 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C03S H03F 109.5 . . ?
O2 C03S H03J 109.5 . . ?
O2 C03S H03K 109.5 . . ?
H03F C03S H03J 109.5 . . ?
H03F C03S H03K 109.5 . . ?
H03J C03S H03K 109.5 . . ?
F00V C03U S005 113.5(9) . . ?
F00V C03U F02J 104.3(12) . . ?
F012 C03U S005 113.5(11) . . ?
F012 C03U F00V 105.6(10) . . ?
F012 C03U F02J 106.1(11) . . ?
F02J C03U S005 113.0(9) . . ?
C03E C03Z H03Z 117.9 . . ?
C040 C03Z C03E 124.2(14) . . ?
C040 C03Z H03Z 117.9 . . ?
C03M C040 H040 120.0 . . ?
C03Z C040 C03M 120.1(14) . . ?
C03Z C040 H040 120.0 . . ?
N4 C5 C8 115(2) . . ?
N4 C5 C7 125(2) . . ?
C8 C5 C7 120.0 . . ?
C5 C8 H8 120.0 . . ?
C6 C8 C5 120.0 . . ?
C6 C8 H8 120.0 . . ?
C8 C6 H6 120.0 . . ?
C8 C6 C9 120.0 . . ?
C9 C6 H6 120.0 . . ?
C6 C9 H9 120.0 . . ?
C9A C9 C6 120.0 . . ?
C9A C9 H9 120.0 . . ?
C9 C9A H9A 120.0 . . ?
C9 C9A C7 120.0 . . ?
C7 C9A H9A 120.0 . . ?
C5 C7 H7 120.0 . . ?
C9A C7 C5 120.0 . . ?
C9A C7 H7 120.0 . . ?
C16 C15 N8 117.1(10) . . ?
C16 C15 C18 120.0 . . ?
C18 C15 N8 122.9(10) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C19 120.0 . . ?
C19 C16 H16 120.0 . . ?
C16 C19 H19 120.0 . . ?
C16 C19 C17 120.0 . . ?
C17 C19 H19 120.0 . . ?
C19 C17 H17 120.0 . . ?
C19 C17 C31A 120.0 . . ?
C31A C17 H17 120.0 . . ?
C17 C31A H31A 120.0 . . ?
C18 C31A C17 120.0 . . ?
C18 C31A H31A 120.0 . . ?
C15 C18 H18 120.0 . . ?
C31A C18 C15 120.0 . . ?
C31A C18 H18 120.0 . . ?
O8 Ag4 C2 143.7(5) . 4_666 ?
O8 Ag4 C01T 127.6(5) . 4_666 ?
O8 Ag4 Ag3 92.9(4) . . ?
C2 Ag4 Ag3 97.7(4) 4_666 . ?
C01T Ag4 C2 34.5(3) 4_666 4_666 ?
C01T Ag4 Ag3 132.0(5) 4_666 . ?
O7 Ag3 O6 100.7(5) . . ?
O7 Ag3 C01R 100.4(5) . 4_666 ?
O7 Ag3 Ag4 69.3(3) . . ?
O6 Ag3 C01R 141.5(6) . 4_666 ?
O6 Ag3 Ag4 69.0(3) . . ?
C01R Ag3 Ag4 89.2(4) 4_666 . ?
C1B C1A N2 117.2(13) . . ?
C1B C1A C1C 120.0 . . ?
C1C C1A N2 122.6(13) . . ?
C1A C1B H1B 120.0 . . ?
C1F C1B C1A 120.0 . . ?
C1F C1B H1B 120.0 . . ?
C1B C1F H1F 120.0 . . ?
C1E C1F C1B 120.0 . . ?
C1E C1F H1F 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1E C1D C1C 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1A C1C H1C 120.0 . . ?
C1D C1C C1A 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C02N O12 C1G 105(4) . . ?
O12 C1G H1GA 109.5 . . ?
O12 C1G H1GB 109.5 . . ?
O12 C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 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 N5 C00J C015 5.6(9) . . . . ?
Ir1 N5 C00J C01U -173.2(6) . . . . ?
Ir1 N5 C022 C02F 174.7(7) . . . . ?
Ir1 N6 C015 C00J -1.1(9) . . . . ?
Ir1 N6 C015 C01S 178.9(7) . . . . ?
Ir1 N6 C01I C01W 177.8(7) . . . . ?
Ir1 N3 C01A C00Q -3.7(10) . . . . ?
Ir1 N3 C01A N4 176.3(5) . . . . ?
Ir1 N3 C01L C01Y -174.3(7) . . . . ?
Ir1 N3 C01L C02X 8.9(16) . . . . ?
Ir1 N1 C019 N2 -178.5(6) . . . . ?
Ir1 N1 C019 C011 3.0(10) . . . . ?
Ir1 N1 C024 C01O 178.4(7) . . . . ?
Ir1 N1 C024 C036 1.1(17) . . . . ?
Ir1 C2 C01T Ag1 -108.7(7) . . . 4_565 ?
Ir1 C2 C01T C03B 165.4(7) . . . . ?
Ir1 C2 C01T Ag4 -99.9(7) . . . 4_565 ?
Ir1 C1 C011 C019 4.5(10) . . . . ?
Ir1 C1 C011 C026 -167.1(7) . . . . ?
Ir1 C1 C01R Ag2 -92.0(7) . . . 4_565 ?
Ir1 C1 C01R C02U 165.4(7) . . . . ?
Ir1 C1 C01R Ag3 -94.8(8) . . . 4_565 ?
Ir2 N9 C01V C01E 5.0(15) . . . . ?
Ir2 N9 C01V C02D -174.8(6) . . . . ?
Ir2 N9 C023 N10 176.5(5) . . . . ?
Ir2 N9 C023 C01J -5.7(10) . . . . ?
Ir2 N11 C013 C01M 5.5(11) . . . . ?
Ir2 N11 C013 C02H -169.7(7) . . . . ?
Ir2 N11 C02S C01P 170.3(7) . . . . ?
Ir2 N12 C01M C013 -2.4(11) . . . . ?
Ir2 N12 C01M C01N -179.5(7) . . . . ?
Ir2 N12 C027 C01Q -179.8(7) . . . . ?
Ir2 N7 C01X N8 178.3(6) . . . . ?
Ir2 N7 C01X C01F 0.5(11) . . . . ?
Ir2 N7 C033 C02M -177.6(8) . . . . ?
Ir2 N7 C033 C03M 1(2) . . . . ?
Ir2 C4 C01B C00X 177.7(7) . . . . ?
Ir2 C4 C01F C014 -178.5(6) . . . . ?
Ir2 C4 C01F C01X -0.1(10) . . . . ?
Ir2 C3 C02Z C037 -173.9(8) . . . . ?
Ag1 O5 C01C O6 -35.4(12) . . . . ?
Ag1 O5 C01C C01H 142.7(6) . . . . ?
Ag1 O8 C01D O7 -31.5(13) . . . . ?
Ag1 O8 C01D C01K 150.3(6) . . . . ?
Ag1 C01T C03B C02T -103.0(9) 4_565 . . . ?
Ag2 O7 C01D O8 -17.8(11) . . . . ?
Ag2 O7 C01D C01K 160.3(6) . . . . ?
Ag2 O6 C01C O5 9.0(13) . . . . ?
Ag2 O6 C01C C01H -169.0(6) . . . . ?
Ag2 C1 C011 C019 -109.5(7) 4_565 . . . ?
Ag2 C1 C011 C026 78.9(9) 4_565 . . . ?
Ag2 C1 C01R C02U -102.6(9) 4_565 . . . ?
Ag2 C01R C02U C02E -84.4(10) 4_565 . . . ?
O7 C01D C01K C01N -17.1(14) . . . . ?
O7 C01D C01K C01Q 165.8(9) . . . . ?
O5 C01C C01H C01U -39.8(12) . . . . ?
O5 C01C C01H C02F 141.1(9) . . . . ?
O6 C01C C01H C01U 138.4(9) . . . . ?
O6 C01C C01H C02F -40.7(13) . . . . ?
N5 C00J C015 N6 -3.0(11) . . . . ?
N5 C00J C015 C01S 177.0(8) . . . . ?
N5 C00J C01U C01H -2.7(13) . . . . ?
N5 C022 C02F C01H -1.1(14) . . . . ?
N9 C01V C02D N10 -0.6(10) . . . . ?
N9 C01V C02D C025 178.5(8) . . . . ?
N6 C015 C01S C021 4.1(14) . . . . ?
N6 C01I C01W C021 2.3(14) . . . . ?
N3 C01L C01Y N4 1.0(10) . . . . ?
N3 C01L C01Y C02Y 179.8(8) . . . . ?
N3 C01L C02X C03G -179.6(10) . . . . ?
N1 C024 C036 C03H 178.2(11) . . . . ?
O8 C01D C01K C01N 161.3(9) . . . . ?
O8 C01D C01K C01Q -15.8(12) . . . . ?
N11 C013 C01M N12 -2.0(12) . . . . ?
N11 C013 C01M C01N 175.1(9) . . . . ?
N11 C013 C02H C028 -0.4(15) . . . . ?
C00J N5 C022 C02F -1.9(13) . . . . ?
C00J C015 C01S C021 -175.9(8) . . . . ?
O1 C02E C02U C01R 179.1(9) . . . . ?
N12 C01M C01N C01K -0.1(14) . . . . ?
N7 C033 C03M C040 179.4(14) . . . . ?
N2 C01O C024 N1 0.7(10) . . . . ?
N2 C01O C024 C036 178.6(9) . . . . ?
N2 C01O C02R C03I -178.9(11) . . . . ?
N2 C20 C21 C25 173(3) . . . . ?
N2 C20 C22 C23 -174(2) . . . . ?
N2 C1A C1B C1F 175.1(16) . . . . ?
N2 C1A C1C C1D -174.8(17) . . . . ?
C4 C01F C01X N7 -0.3(12) . . . . ?
C4 C01F C01X N8 -177.5(10) . . . . ?
C00Q C2 C01T Ag1 84.9(8) . . . 4_565 ?
C00Q C2 C01T C03B -0.9(13) . . . . ?
C00Q C2 C01T Ag4 93.7(8) . . . 4_565 ?
C00Q C02C C02T O2 174.8(8) . . . . ?
C00Q C02C C02T C03B -2.3(15) . . . . ?
C2 C00Q C01A N3 -3.4(11) . . . . ?
C2 C00Q C01A N4 176.6(9) . . . . ?
C2 C00Q C02C C02T 1.5(14) . . . . ?
C2 C01T C03B Ag1 103.2(9) . . . 4_565 ?
C2 C01T C03B C02T 0.2(15) . . . . ?
N4 C01Y C02Y C039 -179.7(11) . . . . ?
N4 C0 C29 C27 174.7(14) . . . . ?
N4 C0 C28 C9B -174.7(14) . . . . ?
N4 C5 C8 C6 179(3) . . . . ?
N4 C5 C7 C9A -179(4) . . . . ?
O14 S005 O13 Ag1 -177.4(6) . . . . ?
O14 S005 C03U F00V -61.4(11) . . . . ?
O14 S005 C03U F012 178.0(9) . . . . ?
O14 S005 C03U F02J 57.1(11) . . . . ?
N8 C02M C033 N7 -3.3(13) . . . . ?
N8 C02M C033 C03M 177.9(11) . . . . ?
N8 C02M C03E C03Z -176.7(13) . . . . ?
N8 C10 C11 C14 176(3) . . . . ?
N8 C10 C13 C31B -176(2) . . . . ?
N8 C15 C16 C19 179.2(13) . . . . ?
N8 C15 C18 C31A -179.1(13) . . . . ?
N10 C01Z C02B C034 -176.0(10) . . . . ?
N10 C01Z C02V C032 175.1(10) . . . . ?
C1 C011 C019 N1 -4.8(11) . . . . ?
C1 C011 C019 N2 177.1(9) . . . . ?
C1 C011 C026 C02E 0.1(14) . . . . ?
C1 C01R C02U C02E -1.2(15) . . . . ?
O15 S005 O13 Ag1 44.7(9) . . . . ?
O15 S005 C03U F00V 60.4(11) . . . . ?
O15 S005 C03U F012 -60.2(10) . . . . ?
O15 S005 C03U F02J 178.9(9) . . . . ?
C011 C1 C01R Ag2 103.1(7) . . . 4_565 ?
C011 C1 C01R C02U 0.5(13) . . . . ?
C011 C1 C01R Ag3 100.3(8) . . . 4_565 ?
C011 C026 C02E O1 -178.8(8) . . . . ?
C011 C026 C02E C02U -0.8(14) . . . . ?
C013 N11 C02S C01P -1.3(14) . . . . ?
C013 C01M C01N C01K -177.0(9) . . . . ?
C014 C01F C01X N7 178.1(8) . . . . ?
C014 C01F C01X N8 0.8(16) . . . . ?
C015 N6 C01I C01W -1.1(13) . . . . ?
C015 C00J C01U C01H 178.6(8) . . . . ?
C015 C01S C021 C01W -2.8(13) . . . . ?
C015 C01S C021 C02Q 179.4(8) . . . . ?
O2 C02T C03B Ag1 106.3(8) . . . 4_565 ?
O2 C02T C03B C01T -175.7(8) . . . . ?
C017 C01E C01V N9 179.4(9) . . . . ?
C017 C01E C01V C02D -0.8(13) . . . . ?
C018 C00X C01B C4 2.6(14) . . . . ?
C018 C014 C01F C4 -0.6(13) . . . . ?
C018 C014 C01F C01X -178.7(8) . . . . ?
C019 N1 C024 C01O -1.1(10) . . . . ?
C019 N1 C024 C036 -178.5(11) . . . . ?
C019 N2 C01O C024 -0.1(10) . . . . ?
C019 N2 C01O C02R 179.1(11) . . . . ?
C019 N2 C20 C21 110(2) . . . . ?
C019 N2 C20 C22 -76(2) . . . . ?
C019 N2 C1A C1B 95.6(14) . . . . ?
C019 N2 C1A C1C -89.5(14) . . . . ?
C019 C011 C026 C02E -170.5(8) . . . . ?
C01A N3 C01L C01Y -1.6(10) . . . . ?
C01A N3 C01L C02X -178.5(10) . . . . ?
C01A C00Q C2 Ir1 9.3(10) . . . . ?
C01A C00Q C2 C01T 177.3(8) . . . . ?
C01A C00Q C2 Ag4 -113.0(7) . . . 4_565 ?
C01A C00Q C02C C02T -175.3(9) . . . . ?
C01A N4 C01Y C01L -0.1(10) . . . . ?
C01A N4 C01Y C02Y -178.7(10) . . . . ?
C01A N4 C0 C29 -95.5(10) . . . . ?
C01A N4 C0 C28 79.2(12) . . . . ?
C01A N4 C5 C8 -86(2) . . . . ?
C01A N4 C5 C7 93(3) . . . . ?
C01B C4 C01F C014 3.2(13) . . . . ?
C01B C4 C01F C01X -178.4(8) . . . . ?
C01B C00X C018 O11 179.2(8) . . . . ?
C01B C00X C018 C014 0.3(13) . . . . ?
C01C C01H C01U C00J -179.5(8) . . . . ?
C01C C01H C02F C022 -178.7(8) . . . . ?
C01D C01K C01N C01M -177.6(8) . . . . ?
C01D C01K C01Q C027 178.4(9) . . . . ?
C01E C017 C02A C025 -1.8(15) . . . . ?
C01E C01V C02D N10 179.6(8) . . . . ?
C01E C01V C02D C025 -1.3(14) . . . . ?
C01F C4 C01B C00X -4.2(13) . . . . ?
C01F C014 C018 O11 179.7(7) . . . . ?
C01F C014 C018 C00X -1.2(13) . . . . ?
O13 S005 C03U F00V -179.9(9) . . . . ?
O13 S005 C03U F012 59.5(10) . . . . ?
O13 S005 C03U F02J -61.4(11) . . . . ?
C01I N6 C015 C00J 177.8(7) . . . . ?
C01I N6 C015 C01S -2.2(12) . . . . ?
C01I C01W C021 C01S -0.3(14) . . . . ?
C01I C01W C021 C02Q 177.4(9) . . . . ?
C01J C3 C02Z C037 0.8(14) . . . . ?
C01J C02L C02N O0 -168.7(11) . . . . ?
C01J C02L C02N C037 2.6(18) . . . . ?
C01J C02L C02N O12 154(2) . . . . ?
C01K C01Q C027 N12 -1.3(15) . . . . ?
C01L N3 C01A C00Q -178.4(8) . . . . ?
C01L N3 C01A N4 1.6(10) . . . . ?
C01L C01Y C02Y C039 1.9(15) . . . . ?
C01L C02X C03G C039 -4.0(17) . . . . ?
C01M N12 C027 C01Q 0.7(15) . . . . ?
C01M C013 C02H C028 -175.1(9) . . . . ?
C01N C01K C01Q C027 1.2(14) . . . . ?
C01O N2 C019 N1 -0.7(10) . . . . ?
C01O N2 C019 C011 177.4(9) . . . . ?
C01O N2 C20 C21 -71(2) . . . . ?
C01O N2 C20 C22 102.3(14) . . . . ?
C01O N2 C1A C1B -81.6(15) . . . . ?
C01O N2 C1A C1C 93.3(12) . . . . ?
C01O C024 C036 C03H 1.1(16) . . . . ?
C01O C02R C03I C03H 0.1(19) . . . . ?
C01P C028 C02H C013 -3.1(14) . . . . ?
C01P C028 C02I O10 -10.4(15) . . . . ?
C01P C028 C02I O9 166.8(10) . . . . ?
C01Q C01K C01N C01M -0.5(14) . . . . ?
C01R C1 C011 C019 171.6(8) . . . . ?
C01R C1 C011 C026 0.1(13) . . . . ?
C01S C021 C02Q O3 -171.7(8) . . . . ?
C01S C021 C02Q O4 8.8(14) . . . . ?
C01U C00J C015 N6 175.7(8) . . . . ?
C01U C00J C015 C01S -4.3(13) . . . . ?
C01U C01H C02F C022 2.2(14) . . . . ?
C01V N9 C023 N10 0.0(9) . . . . ?
C01V N9 C023 C01J 177.8(7) . . . . ?
C01W C021 C02Q O3 10.6(13) . . . . ?
C01W C021 C02Q O4 -168.8(10) . . . . ?
C01X N7 C033 C02M 3.6(13) . . . . ?
C01X N7 C033 C03M -177.7(13) . . . . ?
C01X N8 C02M C033 1.8(13) . . . . ?
C01X N8 C02M C03E 177.9(13) . . . . ?
C01X N8 C10 C11 -94(2) . . . . ?
C01X N8 C10 C13 82(2) . . . . ?
C01X N8 C15 C16 -70.8(13) . . . . ?
C01X N8 C15 C18 108.3(12) . . . . ?
C01Y N4 C01A N3 -1.0(10) . . . . ?
C01Y N4 C01A C00Q 179.0(9) . . . . ?
C01Y N4 C0 C29 91.4(12) . . . . ?
C01Y N4 C0 C28 -93.9(13) . . . . ?
C01Y N4 C5 C8 93.6(19) . . . . ?
C01Y N4 C5 C7 -87(3) . . . . ?
C01Y C01L C02X C03G 3.9(15) . . . . ?
C01Y C02Y C039 C03G -2.1(18) . . . . ?
C01Z N10 C023 N9 -176.3(8) . . . . ?
C01Z N10 C023 C01J 6.3(15) . . . . ?
C01Z N10 C02D C01V 176.3(8) . . . . ?
C01Z N10 C02D C025 -2.7(16) . . . . ?
C01Z C02B C034 C030 0.2(19) . . . . ?
C01Z C02V C032 C030 1.6(19) . . . . ?
O0 C02N C037 C02Z 168.5(12) . . . . ?
C022 N5 C00J C015 -177.5(8) . . . . ?
C022 N5 C00J C01U 3.7(12) . . . . ?
C023 N9 C01V C01E -179.8(9) . . . . ?
C023 N9 C01V C02D 0.4(9) . . . . ?
C023 N10 C01Z C02B 88.7(12) . . . . ?
C023 N10 C01Z C02V -91.2(12) . . . . ?
C023 N10 C02D C01V 0.6(10) . . . . ?
C023 N10 C02D C025 -178.4(9) . . . . ?
C023 C01J C3 Ir2 -2.2(10) . . . . ?
C023 C01J C3 C02Z -177.5(8) . . . . ?
C023 C01J C02L C02N 175.5(10) . . . . ?
C024 N1 C019 N2 1.1(10) . . . . ?
C024 N1 C019 C011 -177.3(8) . . . . ?
C024 C01O C02R C03I 0.1(16) . . . . ?
C024 C036 C03H C03I -1(2) . . . . ?
C026 C011 C019 N1 166.8(8) . . . . ?
C026 C011 C019 N2 -11.2(15) . . . . ?
C026 C02E C02U C01R 1.3(15) . . . . ?
C027 N12 C01M C013 177.1(9) . . . . ?
C027 N12 C01M C01N 0.0(14) . . . . ?
C028 C01P C02S N11 -2.2(15) . . . . ?
C3 C01J C023 N9 5.2(11) . . . . ?
C3 C01J C023 N10 -177.6(9) . . . . ?
C3 C01J C02L C02N -0.8(16) . . . . ?
C3 C02Z C037 C02N 1.0(18) . . . . ?
C02A C017 C01E C01V 2.3(14) . . . . ?
C02A C025 C02D N10 -179.3(9) . . . . ?
C02A C025 C02D C01V 1.8(14) . . . . ?
C02B C01Z C02V C032 -4.8(18) . . . . ?
C02C C00Q C2 Ir1 -167.9(7) . . . . ?
C02C C00Q C2 C01T 0.1(13) . . . . ?
C02C C00Q C2 Ag4 69.8(9) . . . 4_565 ?
C02C C00Q C01A N3 173.7(8) . . . . ?
C02C C00Q C01A N4 -6.3(16) . . . . ?
C02C C02T C03B Ag1 -76.5(11) . . . 4_565 ?
C02C C02T C03B C01T 1.5(15) . . . . ?
C02D N10 C01Z C02B -86.5(13) . . . . ?
C02D N10 C01Z C02V 93.6(13) . . . . ?
C02D N10 C023 N9 -0.4(10) . . . . ?
C02D N10 C023 C01J -177.8(9) . . . . ?
C02D C025 C02A C017 -0.3(15) . . . . ?
C02F C01H C01U C00J -0.4(14) . . . . ?
C02H C013 C01M N12 173.1(9) . . . . ?
C02H C013 C01M C01N -9.9(15) . . . . ?
C02H C028 C02I O10 172.5(9) . . . . ?
C02H C028 C02I O9 -10.3(15) . . . . ?
C02I C028 C02H C013 174.1(9) . . . . ?
C20 N2 C019 N1 177.9(19) . . . . ?
C20 N2 C019 C011 -4(2) . . . . ?
C20 N2 C01O C024 -178.9(16) . . . . ?
C20 N2 C01O C02R 0(2) . . . . ?
C20 C21 C25 C24 0.0 . . . . ?
C21 C20 C22 C23 0.0 . . . . ?
C21 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C20 0.0 . . . . ?
C22 C20 C21 C25 0.0 . . . . ?
C02L C01J C023 N9 -171.6(9) . . . . ?
C02L C01J C023 N10 5.6(16) . . . . ?
C02L C01J C3 Ir2 174.5(8) . . . . ?
C02L C01J C3 C02Z -0.8(14) . . . . ?
C02L C02N C037 C02Z -3(2) . . . . ?
C02L C02N O12 C1G 25(4) . . . . ?
C02M N8 C01X N7 0.4(12) . . . . ?
C02M N8 C01X C01F 177.9(10) . . . . ?
C02M N8 C10 C11 81(2) . . . . ?
C02M N8 C10 C13 -103.4(19) . . . . ?
C02M N8 C15 C16 93.0(12) . . . . ?
C02M N8 C15 C18 -87.9(14) . . . . ?
C02M C033 C03M C040 -2(2) . . . . ?
C02M C03E C03Z C040 2(3) . . . . ?
C10 N8 C01X N7 176.0(18) . . . . ?
C10 N8 C01X C01F -7(2) . . . . ?
C10 N8 C02M C033 -173.8(19) . . . . ?
C10 N8 C02M C03E 2(3) . . . . ?
C10 C11 C14 C12 0.0 . . . . ?
C11 C10 C13 C31B 0.0 . . . . ?
C11 C14 C12 C31B 0.0 . . . . ?
C14 C12 C31B C13 0.0 . . . . ?
C12 C31B C13 C10 0.0 . . . . ?
C13 C10 C11 C14 0.0 . . . . ?
C02P O11 C018 C00X 11.7(13) . . . . ?
C02P O11 C018 C014 -169.3(8) . . . . ?
C02R C01O C024 N1 -178.5(9) . . . . ?
C02R C01O C024 C036 -0.7(15) . . . . ?
C02S N11 C013 C01M 177.7(8) . . . . ?
C02S N11 C013 C02H 2.6(14) . . . . ?
C02S C01P C028 C02H 4.3(14) . . . . ?
C02S C01P C028 C02I -172.7(9) . . . . ?
C02V C01Z C02B C034 4.0(17) . . . . ?
C0 N4 C01A N3 -175.4(9) . . . . ?
C0 N4 C01A C00Q 4.6(16) . . . . ?
C0 N4 C01Y C01L 173.6(11) . . . . ?
C0 N4 C01Y C02Y -5.0(19) . . . . ?
C0 C29 C27 C30 0.0 . . . . ?
C29 C0 C28 C9B 0.0 . . . . ?
C29 C27 C30 C9B 0.0 . . . . ?
C27 C30 C9B C28 0.0 . . . . ?
C30 C9B C28 C0 0.0 . . . . ?
C28 C0 C29 C27 0.0 . . . . ?
C02X C01L C01Y N4 178.3(9) . . . . ?
C02X C01L C01Y C02Y -2.9(14) . . . . ?
C02Y C039 C03G C02X 3.2(19) . . . . ?
C031 O1 C02E C026 -158.8(9) . . . . ?
C031 O1 C02E C02U 23.3(14) . . . . ?
C032 C030 C034 C02B -3(2) . . . . ?
C033 N7 C01X N8 -2.5(12) . . . . ?
C033 N7 C01X C01F 179.7(9) . . . . ?
C033 C02M C03E C03Z -1(2) . . . . ?
C033 C03M C040 C03Z 3(3) . . . . ?
C034 C030 C032 C02V 2(2) . . . . ?
C036 C03H C03I C02R 0(2) . . . . ?
C037 C02N O12 C1G -180(3) . . . . ?
C03E C02M C033 N7 -179.7(12) . . . . ?
C03E C02M C033 C03M 1(2) . . . . ?
C03E C03Z C040 C03M -3(3) . . . . ?
C26 O0 C02N C02L 9(2) . . . . ?
C26 O0 C02N C037 -163.0(15) . . . . ?
C03S O2 C02T C02C -19.3(15) . . . . ?
C03S O2 C02T C03B 157.9(10) . . . . ?
C03U S005 O13 Ag1 -64.8(8) . . . . ?
C5 N4 C01A N3 179(2) . . . . ?
C5 N4 C01A C00Q -1(3) . . . . ?
C5 N4 C01Y C01L -180(2) . . . . ?
C5 N4 C01Y C02Y 2(2) . . . . ?
C5 C8 C6 C9 0.0 . . . . ?
C8 C5 C7 C9A 0.0 . . . . ?
C8 C6 C9 C9A 0.0 . . . . ?
C6 C9 C9A C7 0.0 . . . . ?
C9 C9A C7 C5 0.0 . . . . ?
C7 C5 C8 C6 0.0 . . . . ?
C15 N8 C01X N7 166.4(11) . . . . ?
C15 N8 C01X C01F -16.2(18) . . . . ?
C15 N8 C02M C033 -164.9(11) . . . . ?
C15 N8 C02M C03E 11(2) . . . . ?
C15 C16 C19 C17 0.0 . . . . ?
C16 C15 C18 C31A 0.0 . . . . ?
C16 C19 C17 C31A 0.0 . . . . ?
C19 C17 C31A C18 0.0 . . . . ?
C17 C31A C18 C15 0.0 . . . . ?
C18 C15 C16 C19 0.0 . . . . ?
Ag4 O8 C01D O7 0.7(12) . . . . ?
Ag4 O8 C01D C01K -177.6(6) . . . . ?
Ag4 C2 C01T C03B -94.6(9) 4_565 . . . ?
Ag4 C01T C03B C02T -82.7(10) 4_565 . . . ?
Ag3 O7 C01D O8 -25.8(15) . . . . ?
Ag3 O7 C01D C01K 152.4(8) . . . . ?
Ag3 O6 C01C O5 -25.3(16) . . . . ?
Ag3 O6 C01C C01H 156.7(7) . . . . ?
Ag3 C01R C02U C02E -106.5(9) 4_565 . . . ?
C1A N2 C019 N1 -178.2(13) . . . . ?
C1A N2 C019 C011 -0.1(19) . . . . ?
C1A N2 C01O C024 177.7(12) . . . . ?
C1A N2 C01O C02R -3.2(19) . . . . ?
C1A C1B C1F C1E 0.0 . . . . ?
C1B C1A C1C C1D 0.0 . . . . ?
C1B C1F C1E C1D 0.0 . . . . ?
C1F C1E C1D C1C 0.0 . . . . ?
C1E C1D C1C C1A 0.0 . . . . ?
C1C C1A C1B C1F 0.0 . . . . ?
O12 C02N C037 C02Z -160.6(17) . . . . ?

_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 -0.883 -0.298 -0.036 2064.9 720.1 '40 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_me9
_database_code_depnum_ccdc_archive 'CCDC 2291033'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.667(C54 H33.5 Ir N6 O4 S2), 0.333(C F3 O3 S), 2.25(C2 H3 N)'
_chemical_formula_sum            'C40.83 H29.08 F Ir0.67 N6.25 O3.67 S1.67'
_chemical_formula_weight         866.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   20.2850(8)
_cell_length_b                   21.1480(8)
_cell_length_c                   28.2673(11)
_cell_angle_alpha                80.1990(10)
_cell_angle_beta                 71.5230(10)
_cell_angle_gamma                81.6440(10)
_cell_volume                     11279.1(8)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.8493.
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    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5210
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.17
_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  0.0472
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            163620
_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         27.999
_diffrn_reflns_theta_min         1.338
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                42917
_reflns_number_total             54411
_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 V8.40A (Bruker, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.971
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2900
_refine_ls_number_reflns         54411
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+10.7718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H08X,H08Y,H} of C08U
 At 1.5 times of:
  All O(H) groups, {H20D,H20E,H20F} of C20A, {H20A,H20B,H20C} of C20B, {H9AA,
  H9AB,H9AC} of C9A, {H06N,H06Q,H06S} of C06Q, {H08N,H08P,H08Q} of C08N, {H08U,
  H08V,H08W} of C08Y, {H08F,H08H,H08I} of C08F, {H21A,H21B,H21C} of C21, {H08R,
  H08S,H08T} of C08Q, {H08J,H08K,H08M} of C08D, {H9A,H9B,H9C} of C9, {H08A,H08B,
  H08D} of C08H, {H07I,H07L,H07M} of C07D, {H07P,H07Q,H07S} of C07L, {H07D,H07F,
  H07H} of C07Q
2. Restrained distances
 N01A-C0 \\sim N01A-C6
 with sigma of 0.02
 N02G-C13 \\sim N02G-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O01P) \\sim Ueq, Uanis(O02J) \\sim Ueq: with sigma of 0.0025 and sigma
for terminal atoms of 0.005
Uanis(C08N) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C22) \\sim Ueq, Uanis(N23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F04Y) \\sim Ueq, Uanis(C08U) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(N0) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C08Y) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) = Uanis(C15) = Uanis(C17) = Uanis(C16) = Uanis(C18) = Uanis(C14) =
Uanis(C19) = Uanis(C1B) = Uanis(C1D) = Uanis(C1C) = Uanis(C1E) = Uanis(C1A)
Uanis(C2) = Uanis(C0) = Uanis(C1) = Uanis(C4) = Uanis(C3) = Uanis(C24) =
Uanis(C8) = Uanis(C6) = Uanis(C7) = Uanis(C11) = Uanis(C10) = Uanis(C12)
4. Others
 Fixed Sof: H00G(0.5) H00J(0.5) H01P(0.5) H01S(0.5) C13(0.5) C15(0.5) H15(0.5)
 C17(0.5) H17(0.5) C16(0.5) H16(0.5) C18(0.5) H18(0.5) C14(0.5) H14(0.5)
 N0(0.55) C2(0.5) H2(0.5) C0(0.5) C1(0.5) H1(0.5) C4(0.5) H4(0.5) C3(0.5)
 H3(0.5) C24(0.5) H24(0.5) C9(0.8) H9A(0.8) H9B(0.8) H9C(0.8) C21(0.7)
 H21A(0.7) H21B(0.7) H21C(0.7) C20(0.7) N2(0.7) C08U(0.8) H08X(0.8) H08Y(0.8)
 H(0.8) C8(0.5) H8(0.5) C6(0.5) C7(0.5) H7(0.5) C11(0.5) H11(0.5) C10(0.5)
 H10(0.5) C12(0.5) H12(0.5) C19(0.5) C1B(0.5) H1B(0.5) C1D(0.5) H1D(0.5)
 C1C(0.5) H1C(0.5) C1E(0.5) H1E(0.5) C1A(0.5) H1A(0.5) C21B(0.55) C22(0.8)
 N23(0.8) C20B(0.55) H20A(0.55) H20B(0.55) H20C(0.55) C20A(0.45) H20D(0.45)
 H20E(0.45) H20F(0.45) C21A(0.45) N3(0.45) C9A(0.2) H9AA(0.2) H9AB(0.2)
 H9AC(0.2)
5.a Riding coordinates:
 O00G(H00G), O00J(H00J), O01P(H01P), O01S(H01S), C07Q(H07D,H07F,H07H),
 C08U(H08X,H08Y,H), C20B(H20A,H20B,H20C)
5.b Aromatic/amide H refined with riding coordinates:
 C01Z(H01Z), C02C(H02C), C02D(H02D), C02E(H02E), C02K(H02K), C02M(H02M),
 C02Q(H02Q), C02U(H02U), C02X(H02X), C02Y(H02Y), C031(H031), C032(H032),
 C036(H036), C037(H037), C03A(H03A), C03F(H03F), C03G(H03G), C03I(H03I),
 C03K(H03K), C03O(H03O), C03P(H03P), C03Q(H03Q), C03T(H03T), C03V(H03V),
 C03X(H03X), C03Y(H03Y), C040(H040), C041(H041), C042(H042), C044(H044),
 C048(H048), C04D(H04D), C04I(H04I), C04J(H04J), C04N(H04N), C04O(H04O),
 C04P(H04P), C04Q(H04Q), C04U(H04U), C04V(H04V), C04W(H04W), C04X(H04X),
 C050(H050), C051(H051), C053(H053), C054(H054), C055(H055), C057(H057),
 C059(H059), C05A(H05A), C05B(H05B), C05D(H05D), C05E(H05E), C05H(H05H),
 C05K(H05K), C05M(H05M), C05N(H05N), C15(H15), C17(H17), C16(H16), C18(H18),
 C14(H14), C05S(H05S), C05T(H05T), C05W(H05W), C05X(H05X), C05Y(H05Y),
 C05Z(H05Z), C063(H063), C064(H064), C066(H066), C067(H067), C068(H068),
 C069(H069), C06A(H06A), C06B(H06B), C06C(H06C), C06D(H06D), C06E(H06E),
 C06F(H06F), C06G(H06G), C06H(H06H), C06I(H06I), C06J(H06J), C06K(H06K),
 C06L(H06L), C06M(H06M), C06O(H06O), C06P(H06P), C06R(H06R), C06T(H06T),
 C06U(H06U), C06V(H06V), C06X(H06X), C06Y(H06Y), C06Z(H06Z), C070(H070),
 C071(H071), C073(H073), C074(H074), C075(H075), C078(H078), C07A(H07A),
 C07B(H07B), C07C(H07C), C07E(H07E), C07G(H07G), C07J(H07J), C07K(H07K), C2(H2),
  C1(H1), C4(H4), C3(H3), C24(H24), C07N(H07N), C07O(H07O), C07R(H07R),
 C07X(H07X), C07Z(H07Z), C080(H080), C081(H081), C082(H082), C084(H084),
 C08C(H08C), C08E(H08E), C08G(H08G), C08L(H08L), C08O(H08O), C8(H8), C7(H7),
 C11(H11), C10(H10), C12(H12), C1B(H1B), C1D(H1D), C1C(H1C), C1E(H1E), C1A(H1A)
5.c Fitted hexagon refined as free rotating group:
 C13(C15,C17,C16,C18,C14), C2(C0,C1,C4,C3,C24), C8(C6,C7,C11,C10,C12), C19(C1B,
 C1D,C1C,C1E,C1A)
5.d Idealised Me refined as rotating group:
 C06Q(H06N,H06Q,H06S), C07D(H07I,H07L,H07M), C07L(H07P,H07Q,H07S), C9(H9A,H9B,
 H9C), C08D(H08J,H08K,H08M), C08F(H08F,H08H,H08I), C08H(H08A,H08B,H08D),
 C21(H21A,H21B,H21C), C08N(H08N,H08P,H08Q), C08Q(H08R,H08S,H08T), C08Y(H08U,
 H08V,H08W), C20A(H20D,H20E,H20F), C9A(H9AA,H9AB,H9AC)
5.e Idealised tetrahedral OH refined as rotating group:
 O00K(H00K), O00O(H00O), O015(H015), O017(H017)
;
_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
Ir01 Ir 0.76906(2) 0.53683(2) 0.45745(2) 0.01274(3) Uani 1 1 d . . . . .
Ir02 Ir 0.75539(2) -0.01368(2) 0.79624(2) 0.01479(3) Uani 1 1 d . . . . .
Ir03 Ir 1.23148(2) 0.46700(2) 0.03473(2) 0.01446(3) Uani 1 1 d . . . . .
Ir04 Ir 0.72058(2) 0.96417(2) 0.27985(2) 0.01555(3) Uani 1 1 d . . . . .
S005 S 1.03617(5) 0.43246(5) 0.16512(3) 0.0256(2) Uani 1 1 d . . . . .
S006 S 0.54085(5) 0.93796(5) 0.42377(3) 0.0243(2) Uani 1 1 d . . . . .
S007 S 0.96267(5) 0.55663(5) 0.32318(3) 0.0261(2) Uani 1 1 d . . . . .
S008 S 0.56525(5) -0.04669(5) 0.93213(4) 0.0280(2) Uani 1 1 d . . . . .
S009 S 1.36723(5) 0.28719(5) 0.07092(4) 0.0313(2) Uani 1 1 d . . . . .
S00A S 0.49872(6) 0.75883(5) 0.60871(4) 0.0297(2) Uani 1 1 d . . . . .
S00B S 0.90135(5) -0.17968(5) 0.84072(4) 0.0310(2) Uani 1 1 d . . . . .
S00C S 0.87200(6) 0.79465(5) 0.31124(4) 0.0341(2) Uani 1 1 d . . . . .
S00D S 0.62641(5) 0.71046(5) 0.42016(4) 0.0328(2) Uani 1 1 d . . . . .
S00E S 0.51259(6) 0.74305(5) 0.11059(4) 0.0347(2) Uani 1 1 d . . . . .
O00F O 0.88193(13) 1.07059(11) 0.02257(9) 0.0260(6) Uani 1 1 d . . . . .
O00G O 0.95645(14) 0.98666(12) 0.03995(10) 0.0318(7) Uani 1 1 d . . . . .
H00G H 0.987627 0.992289 0.014073 0.02(2) Uiso 0.5 1 d R . P A -1
N00H N 0.85563(14) 0.56338(13) 0.46884(10) 0.0152(6) Uani 1 1 d . . . . .
F00I F 0.48323(15) 0.86421(12) 0.07804(11) 0.0557(8) Uani 1 1 d . . . . .
O00J O 0.96792(14) -0.01021(11) 0.54506(9) 0.0283(6) Uani 1 1 d . . . . .
H00J H 0.993387 -0.004651 0.519203 0.02(2) Uiso 0.5 1 d R . P B -1
O00K O 1.13764(13) 0.80196(11) 0.00355(9) 0.0247(6) Uani 1 1 d . . . . .
H00K H 1.138125 0.841630 -0.006672 0.037 Uiso 1 1 calc R U . . .
N00L N 0.63037(15) 0.93652(13) 0.27512(10) 0.0176(6) Uani 1 1 d . . . . .
N00M N 0.77522(14) 0.97766(13) 0.20247(10) 0.0183(6) Uani 1 1 d . . . . .
N00N N 0.81536(14) -0.00035(13) 0.72017(10) 0.0173(6) Uani 1 1 d . . . . .
O00O O 0.61225(15) 0.30385(12) 0.73877(10) 0.0364(7) Uani 1 1 d . . . . .
H00O H 0.607255 0.342378 0.725861 0.055 Uiso 1 1 calc R U . . .
N00P N 0.83786(14) 0.00946(14) 0.81585(11) 0.0188(6) Uani 1 1 d . . . . .
N00Q N 0.68799(14) 1.06066(13) 0.25762(10) 0.0170(6) Uani 1 1 d . . . . .
N00R N 0.72005(14) 0.08149(13) 0.77081(10) 0.0162(6) Uani 1 1 d . . . . .
N00S N 0.96534(15) 0.58853(15) 0.43751(11) 0.0232(7) Uani 1 1 d . . . . .
N00T N 1.20514(14) 0.56662(13) 0.01458(10) 0.0164(6) Uani 1 1 d . . . . .
O00U O 0.70733(14) 0.29945(11) 0.67200(9) 0.0288(6) Uani 1 1 d . . . . .
N00V N 0.81084(15) 0.98468(14) 0.28942(11) 0.0211(6) Uani 1 1 d . . . . .
N00W N 1.29670(15) 0.48480(13) -0.03964(10) 0.0171(6) Uani 1 1 d . . . . .
N00X N 0.79948(14) 0.44042(13) 0.48224(10) 0.0149(6) Uani 1 1 d . . . . .
N00Y N 1.14634(15) 0.44518(13) 0.01853(11) 0.0191(6) Uani 1 1 d . . . . .
O00Z O 0.92348(16) 0.09188(12) 0.54034(10) 0.0394(8) Uani 1 1 d . . . . .
O010 O 0.54785(15) 0.70456(13) 0.59328(11) 0.0376(7) Uani 1 1 d . . . . .
O011 O 0.69363(14) 1.28633(11) 0.16941(9) 0.0294(6) Uani 1 1 d . . . . .
O012 O 1.21491(16) 0.79322(12) -0.07234(10) 0.0373(7) Uani 1 1 d . . . . .
N013 N 0.70707(14) 0.52457(13) 0.53371(10) 0.0155(6) Uani 1 1 d . . . . .
C014 C 0.66074(17) 0.95968(15) 0.35328(12) 0.0159(7) Uani 1 1 d . . . . .
O015 O 0.59697(15) 1.28923(12) 0.23563(10) 0.0365(7) Uani 1 1 d . . . . .
H015 H 0.591798 1.328036 0.223377 0.055 Uiso 1 1 calc R U . . .
N016 N 1.31679(15) 0.47905(14) 0.05553(11) 0.0217(7) Uani 1 1 d . . . . .
O017 O 0.89839(15) 0.21464(12) 0.51381(10) 0.0388(8) Uani 1 1 d . . . . .
H017 H 0.901722 0.175593 0.525898 0.058 Uiso 1 1 calc R U . . .
C018 C 0.83678(17) 0.53871(15) 0.38680(12) 0.0164(7) Uani 1 1 d . . . . .
N019 N 0.68263(15) 0.51948(14) 0.44045(11) 0.0203(6) Uani 1 1 d . . . . .
N01A N 0.92156(16) -0.02520(15) 0.85268(12) 0.0268(7) Uani 1 1 d D . . . .
F01B F 0.59187(15) 0.83003(14) 0.05217(12) 0.0695(9) Uani 1 1 d . . . . .
O01C O 0.80743(16) 0.22231(12) 0.58237(10) 0.0401(8) Uani 1 1 d . . . . .
C01D C 1.26888(18) 0.37307(16) 0.04853(12) 0.0186(7) Uani 1 1 d . . . . .
C01E C 0.68895(18) -0.02154(16) 0.86793(13) 0.0180(7) Uani 1 1 d . . . . .
C01F C 0.72882(17) 0.62868(16) 0.44027(12) 0.0163(7) Uani 1 1 d . . . . .
N01G N 0.56502(16) -0.07890(14) 0.81659(12) 0.0254(7) Uani 1 1 d . . . . .
N01H N 1.03986(15) 0.41193(15) 0.04609(12) 0.0248(7) Uani 1 1 d . . . . .
N01I N 0.67114(16) -0.04350(13) 0.78442(11) 0.0212(7) Uani 1 1 d . . . . .
O01J O 0.56281(16) 0.69341(13) 0.08749(12) 0.0457(8) Uani 1 1 d . . . . .
C01K C 1.0964(2) 0.45138(17) 0.19132(14) 0.0248(8) Uani 1 1 d . . . . .
C01L C 0.66699(19) 0.97503(15) 0.39955(13) 0.0190(7) Uani 1 1 d . . . . .
C01M C 0.90083(19) 0.53403(17) 0.30039(13) 0.0224(8) Uani 1 1 d . . . . .
N01N N 0.52145(15) 0.91092(14) 0.31261(11) 0.0230(7) Uani 1 1 d . . . . .
O01O O 0.42684(15) 0.74545(14) 0.62905(11) 0.0403(7) Uani 1 1 d . . . . .
O01P O 0.54258(19) 0.52551(14) 0.70651(12) 0.0622(11) Uani 1 1 d . U . . .
H01P H 0.515311 0.516680 0.735105 0.16(7) Uiso 0.5 1 d R . P C -1
C01Q C 0.83636(18) 0.52559(16) 0.33835(12) 0.0184(7) Uani 1 1 d . . . . .
C01R C 0.91125(18) 0.56807(16) 0.42796(13) 0.0190(7) Uani 1 1 d . . . . .
O01S O 1.47836(19) 0.49366(15) -0.20560(13) 0.0709(13) Uani 1 1 d . . . . .
H01S H 1.495817 0.499564 -0.236297 0.12(6) Uiso 0.5 1 d R . P D -1
F01T F 0.51856(19) 0.80240(15) 0.02070(11) 0.0733(10) Uani 1 1 d . . . . .
C01U C 0.76571(19) 0.87351(17) 0.29365(13) 0.0218(8) Uani 1 1 d . . . . .
C01V C 0.57979(18) 0.92817(16) 0.31907(13) 0.0191(7) Uani 1 1 d . . . . .
N01W N 0.58426(16) 0.55810(16) 0.42168(12) 0.0294(8) Uani 1 1 d . . . . .
C01X C 0.60610(19) 0.96538(16) 0.44050(13) 0.0217(8) Uani 1 1 d . . . . .
C01Y C 1.16176(18) 0.45766(15) 0.10473(13) 0.0182(7) Uani 1 1 d . . . . .
C01Z C 0.84699(17) 0.40032(16) 0.45334(12) 0.0172(7) Uani 1 1 d . . . . .
H01Z H 0.870033 0.416308 0.419448 0.021 Uiso 1 1 calc R U . . .
C020 C 0.69049(18) -0.01249(16) 0.91736(13) 0.0192(7) Uani 1 1 d . . . . .
C021 C 0.62682(19) -0.02375(17) 0.95530(14) 0.0241(8) Uani 1 1 d . . . . .
N022 N 0.91509(16) 0.94767(16) 0.29996(12) 0.0297(8) Uani 1 1 d . . . . .
C023 C 0.60371(19) 0.92532(17) 0.23794(14) 0.0222(8) Uani 1 1 d . . . . .
O024 O 0.44070(16) 0.73478(15) 0.11857(13) 0.0528(9) Uani 1 1 d . . . . .
C025 C 0.62470(18) -0.04066(16) 0.87180(13) 0.0202(8) Uani 1 1 d . . . . .
F026 F 0.56400(18) 0.82420(16) 0.52373(13) 0.0873(12) Uani 1 1 d . . . . .
O027 O 0.52068(17) 0.79882(17) 0.63574(13) 0.0582(10) Uani 1 1 d . . . . .
C028 C 1.09162(18) 0.43281(16) 0.05875(13) 0.0191(7) Uani 1 1 d . . . . .
C029 C 0.89997(19) 1.02455(16) 0.05024(13) 0.0208(8) Uani 1 1 d . . . . .
C02A C 1.09791(18) 0.44099(16) 0.10608(13) 0.0195(7) Uani 1 1 d . . . . .
C02B C 0.59537(18) 0.94022(16) 0.36232(12) 0.0194(7) Uani 1 1 d . . . . .
C02C C 0.89979(19) -0.03453(16) 0.64631(13) 0.0225(8) Uani 1 1 d . . . . .
H02C H 0.932441 -0.067469 0.630771 0.027 Uiso 1 1 calc R U . . .
C02D C 1.15834(18) 0.60518(16) 0.04537(13) 0.0190(7) Uani 1 1 d . . . . .
H02D H 1.131443 0.586459 0.077425 0.023 Uiso 1 1 calc R U . . .
C02E C 0.6011(2) 0.97527(18) 0.48905(14) 0.0291(9) Uani 1 1 d . . . . .
H02E H 0.559930 0.967623 0.516128 0.035 Uiso 1 1 calc R U . . .
C02F C 0.85895(18) 0.06308(17) 0.82823(13) 0.0210(8) Uani 1 1 d . . . . .
N02G N 1.41108(17) 0.43440(17) 0.07739(13) 0.0338(8) Uani 1 1 d D . . . .
C02H C 0.80038(18) -0.10314(16) 0.81318(12) 0.0188(7) Uani 1 1 d . . . . .
C02I C 0.71590(17) 0.46525(15) 0.55975(12) 0.0160(7) Uani 1 1 d . . . . .
O02J O 0.59735(18) 0.42809(13) 0.71049(10) 0.0517(9) Uani 1 1 d . U . . .
C02K C 0.7825(2) 0.50496(17) 0.32519(13) 0.0239(8) Uani 1 1 d . . . . .
H02K H 0.738940 0.497871 0.349879 0.029 Uiso 1 1 calc R U . . .
C02L C 0.90217(18) 0.55490(16) 0.38280(12) 0.0181(7) Uani 1 1 d . . . . .
C02M C 0.61813(18) 0.55686(16) 0.60646(13) 0.0203(8) Uani 1 1 d . . . . .
H02M H 0.583982 0.589020 0.621751 0.024 Uiso 1 1 calc R U . . .
C02N C 1.32854(18) 0.36551(17) 0.06323(13) 0.0215(8) Uani 1 1 d . . . . .
C02O C 1.16065(19) 0.46459(16) 0.15489(13) 0.0204(8) Uani 1 1 d . . . . .
C02P C 0.9112(2) 0.04196(18) 0.85174(15) 0.0266(8) Uani 1 1 d . . . . .
C02Q C 0.86355(17) 0.33692(16) 0.47096(13) 0.0183(7) Uani 1 1 d . . . . .
H02Q H 0.897140 0.309696 0.449656 0.022 Uiso 1 1 calc R U . . .
C02R C 0.76760(17) 0.41813(16) 0.53084(12) 0.0165(7) Uani 1 1 d . . . . .
O02S O 0.52573(19) 0.76434(16) 0.15208(12) 0.0571(9) Uani 1 1 d . . . . .
O02T O 1.4213(2) 0.58870(14) -0.21070(11) 0.0694(13) Uani 1 1 d . . . . .
C02U C 0.9103(2) 0.52509(18) 0.25090(14) 0.0301(9) Uani 1 1 d . . . . .
H02U H 0.953228 0.532898 0.225614 0.036 Uiso 1 1 calc R U . . .
C02V C 0.8050(2) 0.76149(18) 0.30116(15) 0.0315(9) Uani 1 1 d . . . . .
C02W C 0.80422(18) 0.05740(16) 0.69358(12) 0.0172(7) Uani 1 1 d . . . . .
C02X C 1.14811(18) 0.67086(16) 0.03198(13) 0.0191(7) Uani 1 1 d . . . . .
H02X H 1.115135 0.697021 0.054542 0.023 Uiso 1 1 calc R U . . .
C02Y C 0.6174(2) -0.01901(19) 1.00559(14) 0.0319(10) Uani 1 1 d . . . . .
H02Y H 0.574095 -0.026669 1.030402 0.038 Uiso 1 1 calc R U . . .
C02Z C 1.25202(19) 0.31010(16) 0.04449(13) 0.0209(8) Uani 1 1 d . . . . .
C030 C 0.9291(2) 0.03808(17) 0.56346(13) 0.0251(8) Uani 1 1 d . . . . .
C031 C 1.2138(2) 0.48066(18) 0.17141(14) 0.0278(9) Uani 1 1 d . . . . .
H031 H 1.257119 0.491041 0.147708 0.033 Uiso 1 1 calc R U . . .
C032 C 0.7443(2) 0.00416(17) 0.93250(14) 0.0251(8) Uani 1 1 d . . . . .
H032 H 0.787876 0.012332 0.908129 0.030 Uiso 1 1 calc R U . . .
C033 C 0.75220(19) 0.80877(17) 0.29129(13) 0.0232(8) Uani 1 1 d . . . . .
C034 C 0.87606(18) -0.04226(17) 0.83188(13) 0.0214(8) Uani 1 1 d . . . . .
C035 C 1.35342(18) 0.42356(18) 0.06680(13) 0.0219(8) Uani 1 1 d . . . . .
C036 C 0.80691(17) 1.05400(16) 0.12841(12) 0.0175(7) Uani 1 1 d . . . . .
H036 H 0.800578 1.096261 0.111573 0.021 Uiso 1 1 calc R U . . .
C037 C 1.38843(19) 0.45548(17) -0.11146(13) 0.0243(8) Uani 1 1 d . . . . .
H037 H 1.422008 0.423467 -0.127504 0.029 Uiso 1 1 calc R U . . .
C038 C 1.3011(2) 0.25954(18) 0.05580(14) 0.0273(9) Uani 1 1 d . . . . .
C039 C 0.76934(17) 1.03838(16) 0.17835(13) 0.0167(7) Uani 1 1 d . . . . .
C03A C 0.85977(19) 0.94540(17) 0.12802(13) 0.0232(8) Uani 1 1 d . . . . .
H03A H 0.891032 0.912586 0.111219 0.028 Uiso 1 1 calc R U . . .
C03B C 0.5866(2) 0.4913(2) 0.42777(16) 0.0314(9) Uani 1 1 d . . . . .
C03C C 1.24134(17) 0.59250(16) -0.03212(12) 0.0163(7) Uani 1 1 d . . . . .
C03D C 0.6947(2) 0.74156(17) 0.42975(14) 0.0254(8) Uani 1 1 d . . . . .
C03E C 0.85377(18) 1.00751(16) 0.10322(12) 0.0184(7) Uani 1 1 d . . . . .
C03F C 0.7234(2) 0.99751(17) 0.40866(14) 0.0242(8) Uani 1 1 d . . . . .
H03F H 0.764948 1.005333 0.381939 0.029 Uiso 1 1 calc R U . . .
C03G C 0.8351(2) 0.59350(18) 0.55608(13) 0.0259(8) Uani 1 1 d . . . . .
H03G H 0.787632 0.584650 0.569552 0.031 Uiso 1 1 calc R U . . .
C03H C 0.82878(19) 0.87101(17) 0.30274(14) 0.0241(8) Uani 1 1 d . . . . .
C03I C 0.81977(19) 0.93199(16) 0.17730(13) 0.0232(8) Uani 1 1 d . . . . .
H03I H 0.823594 0.889358 0.194144 0.028 Uiso 1 1 calc R U . . .
C03J C 0.88919(18) 0.02455(16) 0.61866(13) 0.0203(8) Uani 1 1 d . . . . .
C03K C 0.64132(18) 1.09945(17) 0.28828(13) 0.0213(8) Uani 1 1 d . . . . .
H03K H 0.617286 1.081649 0.321462 0.026 Uiso 1 1 calc R U . . .
C03L C 0.72056(17) 1.08525(16) 0.20973(12) 0.0165(7) Uani 1 1 d . . . . .
C03M C 0.75140(18) 0.10403(16) 0.72211(12) 0.0170(7) Uani 1 1 d . . . . .
C03N C 0.87419(18) 0.58323(17) 0.50708(13) 0.0193(7) Uani 1 1 d . . . . .
C03O C 0.6340(2) 0.92403(18) 0.18626(14) 0.0284(9) Uani 1 1 d . . . . .
H03O H 0.681045 0.932874 0.170037 0.034 Uiso 1 1 calc R U . . .
C03P C 0.8341(2) 0.12799(18) 0.82357(14) 0.0270(8) Uani 1 1 d . . . . .
H03P H 0.798890 0.143527 0.807757 0.032 Uiso 1 1 calc R U . . .
C03Q C 0.64919(17) 0.18219(16) 0.78147(12) 0.0180(7) Uani 1 1 d . . . . .
H03Q H 0.612807 0.207946 0.802197 0.022 Uiso 1 1 calc R U . . .
F03R F 0.4781(2) 0.7783(2) 0.52026(13) 0.0958(13) Uani 1 1 d . . . . .
C03S C 0.85315(19) 0.93191(18) 0.29912(13) 0.0233(8) Uani 1 1 d . . . . .
C03T C 0.86272(18) -0.04522(16) 0.69646(13) 0.0205(8) Uani 1 1 d . . . . .
H03T H 0.870807 -0.085833 0.715126 0.025 Uiso 1 1 calc R U . . .
C03U C 0.9139(2) 1.0146(2) 0.28922(15) 0.0303(9) Uani 1 1 d . . . . .
C03V C 1.34413(18) 0.44049(16) -0.06361(12) 0.0192(7) Uani 1 1 d . . . . .
H03V H 1.347272 0.397575 -0.047140 0.023 Uiso 1 1 calc R U . . .
C03W C 0.61746(19) -0.05453(16) 0.82622(14) 0.0223(8) Uani 1 1 d . . . . .
C03X C 0.8573(2) 0.50504(19) 0.23930(14) 0.0323(10) Uani 1 1 d . . . . .
H03X H 0.863923 0.497731 0.205790 0.039 Uiso 1 1 calc R U . . .
C03Y C 0.71018(17) 1.15008(16) 0.19244(13) 0.0179(7) Uani 1 1 d . . . . .
H03Y H 0.734673 1.166934 0.159096 0.022 Uiso 1 1 calc R U . . .
C03Z C 1.03461(19) 0.5955(2) 0.40297(15) 0.0281(9) Uani 1 1 d . . . . .
C040 C 0.6574(2) 0.9963(2) 0.49671(15) 0.0356(10) Uani 1 1 d . . . . .
H040 H 0.655153 1.003015 0.529597 0.043 Uiso 1 1 calc R U . . .
C041 C 0.7178(2) 1.00810(19) 0.45683(15) 0.0332(10) Uani 1 1 d . . . . .
H041 H 0.755671 1.023616 0.462884 0.040 Uiso 1 1 calc R U . . .
C042 C 0.65851(17) 0.56890(15) 0.55691(12) 0.0156(7) Uani 1 1 d . . . . .
H042 H 0.651720 0.610029 0.538517 0.019 Uiso 1 1 calc R U . . .
C043 C 0.74686(19) 0.69277(16) 0.43954(12) 0.0202(8) Uani 1 1 d . . . . .
C044 C 1.0856(2) 0.45220(19) 0.24235(14) 0.0321(10) Uani 1 1 d . . . . .
H044 H 1.042216 0.442896 0.266470 0.039 Uiso 1 1 calc R U . . .
C045 C 1.29219(17) 0.54645(16) -0.06279(12) 0.0176(7) Uani 1 1 d . . . . .
C046 C 1.13030(19) 0.43101(17) -0.02250(14) 0.0232(8) Uani 1 1 d . . . . .
C047 C 0.5322(2) 0.6027(2) 0.40595(16) 0.0337(10) Uani 1 1 d . . . . .
C048 C 0.7934(2) 0.4950(2) 0.27575(15) 0.0324(9) Uani 1 1 d . . . . .
H048 H 0.756972 0.481206 0.266742 0.039 Uiso 1 1 calc R U . . .
C049 C 0.84781(19) 1.03723(18) 0.28334(13) 0.0240(8) Uani 1 1 d . . . . .
C04A C 0.50246(19) -0.10158(18) 0.85230(15) 0.0272(9) Uani 1 1 d . . . . .
C04B C 0.9791(2) 0.38447(19) 0.08182(15) 0.0293(9) Uani 1 1 d . . . . .
C04C C 0.9401(3) 0.3406(3) 0.3184(2) 0.0522(13) Uani 1 1 d . . . . .
C04D C 0.66938(17) 0.11981(16) 0.79934(12) 0.0171(7) Uani 1 1 d . . . . .
H04D H 0.646599 0.103235 0.833137 0.020 Uiso 1 1 calc R U . . .
C04E C 0.85910(18) -0.10402(17) 0.82805(13) 0.0215(8) Uani 1 1 d . . . . .
C04F C 0.64834(19) 0.46722(19) 0.43947(14) 0.0255(8) Uani 1 1 d . . . . .
C04G C 0.6537(2) -0.06217(17) 0.74534(15) 0.0259(8) Uani 1 1 d . . . . .
C04H C 0.62837(19) 0.49688(17) 0.63353(13) 0.0235(8) Uani 1 1 d . . . . .
C04I C 0.62727(19) 1.16437(17) 0.27298(13) 0.0223(8) Uani 1 1 d . . . . .
H04I H 0.593711 1.190719 0.295067 0.027 Uiso 1 1 calc R U . . .
C04J C 1.2947(2) 0.19524(18) 0.05472(15) 0.0354(10) Uani 1 1 d . . . . .
H04J H 1.327887 0.162238 0.062981 0.042 Uiso 1 1 calc R U . . .
C04K C 0.66629(18) 0.63299(17) 0.42985(13) 0.0212(8) Uani 1 1 d . . . . .
C04L C 1.18169(18) 0.76928(16) -0.03136(13) 0.0204(7) Uani 1 1 d . . . . .
C04M C 1.0629(2) 0.41081(19) -0.00567(15) 0.0304(9) Uani 1 1 d . . . . .
C04N C 1.23284(17) 0.65828(16) -0.04780(12) 0.0180(7) Uani 1 1 d . . . . .
H04N H 1.258278 0.675926 -0.080656 0.022 Uiso 1 1 calc R U . . .
C04O C 0.78178(18) 0.35539(16) 0.55090(12) 0.0186(7) Uani 1 1 d . . . . .
H04O H 0.758814 0.340717 0.585102 0.022 Uiso 1 1 calc R U . . .
C04P C 1.1398(2) 0.4669(2) 0.25686(15) 0.0406(11) Uani 1 1 d . . . . .
H04P H 1.133653 0.467165 0.291576 0.049 Uiso 1 1 calc R U . . .
C04Q C 1.1693(2) 0.43060(19) -0.07276(14) 0.0316(9) Uani 1 1 d . . . . .
H04Q H 1.215843 0.442198 -0.084675 0.038 Uiso 1 1 calc R U . . .
C04R C 0.84314(19) 0.24514(17) 0.54285(14) 0.0227(8) Uani 1 1 d . . . . .
C04S C 0.8396(2) -0.21444(17) 0.82588(14) 0.0261(8) Uani 1 1 d . . . . .
C04T C 0.64256(18) 0.57297(18) 0.42987(13) 0.0220(8) Uani 1 1 d . . . . .
C04U C 0.73491(18) 0.16673(16) 0.70209(13) 0.0188(7) Uani 1 1 d . . . . .
H04U H 0.758319 0.182482 0.668211 0.023 Uiso 1 1 calc R U . . .
C04V C 0.8379(2) -0.28089(19) 0.82694(15) 0.0344(10) Uani 1 1 d . . . . .
H04V H 0.872161 -0.311157 0.836770 0.041 Uiso 1 1 calc R U . . .
C04W C 0.84013(18) 0.07082(16) 0.64255(12) 0.0190(7) Uani 1 1 d . . . . .
H04W H 0.831007 0.111455 0.624291 0.023 Uiso 1 1 calc R U . . .
C04X C 0.67788(18) 0.45098(17) 0.60952(12) 0.0214(8) Uani 1 1 d . . . . .
H04X H 0.685609 0.409667 0.627356 0.026 Uiso 1 1 calc R U . . .
F04Y F 0.45986(19) 0.86387(16) 0.55704(15) 0.0990(13) Uani 1 1 d . U . . .
C04Z C 0.9434(2) 0.59861(19) 0.48759(14) 0.0271(9) Uani 1 1 d . . . . .
C050 C 1.2031(2) 0.4814(2) 0.22203(15) 0.0376(10) Uani 1 1 d . . . . .
H050 H 1.239295 0.491843 0.233065 0.045 Uiso 1 1 calc R U . . .
C051 C 0.6910(2) -0.06595(19) 0.69538(15) 0.0325(9) Uani 1 1 d . . . . .
H051 H 0.736607 -0.052201 0.681551 0.039 Uiso 1 1 calc R U . . .
C052 C 1.3833(2) 0.51805(17) -0.13589(13) 0.0256(8) Uani 1 1 d . . . . .
C053 C 0.8052(2) 0.71277(17) 0.44688(14) 0.0269(8) Uani 1 1 d . . . . .
H053 H 0.841094 0.681622 0.453442 0.032 Uiso 1 1 calc R U . . .
C054 C 0.6717(2) -0.0031(2) 1.01855(15) 0.0355(10) Uani 1 1 d . . . . .
H054 H 0.666098 -0.000271 1.052815 0.043 Uiso 1 1 calc R U . . .
C055 C 0.5066(2) -0.14939(19) 0.89100(17) 0.0380(11) Uani 1 1 d . . . . .
H055 H 0.550661 -0.168237 0.894243 0.046 Uiso 1 1 calc R U . . .
C056 C 0.5344(2) 0.91026(18) 0.26119(14) 0.0255(8) Uani 1 1 d . . . . .
C057 C 0.8305(2) 1.10336(18) 0.27424(14) 0.0275(9) Uani 1 1 d . . . . .
H057 H 0.785865 1.120070 0.271003 0.033 Uiso 1 1 calc R U . . .
C058 C 0.82975(17) 0.31384(16) 0.52084(13) 0.0176(7) Uani 1 1 d . . . . .
C059 C 0.7350(2) 0.00888(19) 0.98254(14) 0.0328(9) Uani 1 1 d . . . . .
H059 H 0.772036 0.020362 0.992225 0.039 Uiso 1 1 calc R U . . .
C05A C 1.33446(18) 0.56346(16) -0.11118(13) 0.0208(8) Uani 1 1 d . . . . .
H05A H 1.329887 0.606367 -0.127377 0.025 Uiso 1 1 calc R U . . .
C05B C 0.7369(2) -0.19147(17) 0.79781(14) 0.0272(9) Uani 1 1 d . . . . .
H05B H 0.702602 -0.161758 0.787534 0.033 Uiso 1 1 calc R U . . .
C05C C 0.66960(19) 0.27447(16) 0.71083(13) 0.0201(7) Uani 1 1 d . . . . .
C05D C 0.4629(2) 0.8427(2) 0.38835(16) 0.0368(10) Uani 1 1 d . . . . .
H05D H 0.506185 0.818272 0.388126 0.044 Uiso 1 1 calc R U . . .
C05E C 0.6985(2) 0.78794(18) 0.27870(16) 0.0344(10) Uani 1 1 d . . . . .
H05E H 0.662115 0.818339 0.271999 0.041 Uiso 1 1 calc R U . . .
C05F C 1.3527(2) 0.52856(19) 0.05858(16) 0.0297(9) Uani 1 1 d . . . . .
C05G C 0.9664(2) 0.9041(2) 0.31732(16) 0.0323(9) Uani 1 1 d . . . . .
C05H C 0.8632(2) 0.1689(2) 0.84310(17) 0.0380(10) Uani 1 1 d . . . . .
H05H H 0.847747 0.213574 0.840147 0.046 Uiso 1 1 calc R U . . .
C05I C 0.78909(19) -0.16893(17) 0.81183(13) 0.0217(8) Uani 1 1 d . . . . .
C05J C 0.66325(18) 1.19008(16) 0.22474(13) 0.0185(7) Uani 1 1 d . . . . .
C05K C 0.7861(2) -0.30130(19) 0.81357(16) 0.0390(11) Uani 1 1 d . . . . .
H05K H 0.784283 -0.346075 0.814167 0.047 Uiso 1 1 calc R U . . .
N05L N 0.9567(2) 0.3574(2) 0.34786(17) 0.0672(14) Uani 1 1 d . . . . .
C05M C 0.9395(2) 0.0826(2) 0.87170(16) 0.0360(10) Uani 1 1 d . . . . .
H05M H 0.974317 0.067108 0.887872 0.043 Uiso 1 1 calc R U . . .
C05N C 0.5931(2) 0.9095(2) 0.15978(16) 0.0369(10) Uani 1 1 d . . . . .
H05N H 0.612894 0.907409 0.124726 0.044 Uiso 1 1 calc R U . . .
C05O C 0.5871(2) -0.08429(18) 0.76518(16) 0.0294(9) Uani 1 1 d . . . . .
C05P C 1.4124(2) 0.5003(2) 0.07196(18) 0.0403(11) Uani 1 1 d . . . . .
C13 C 1.4612(3) 0.3909(3) 0.0910(3) 0.0439(9) Uani 0.5 1 d DG . P E 2
C15 C 1.4468(2) 0.3576(3) 0.1395(3) 0.0439(9) Uani 0.5 1 d G . P E 2
H15 H 1.402365 0.365371 0.163304 0.053 Uiso 0.5 1 calc R U P E 2
C17 C 1.4973(3) 0.3129(3) 0.1530(2) 0.0439(9) Uani 0.5 1 d G . P E 2
H17 H 1.487364 0.290142 0.186069 0.053 Uiso 0.5 1 calc R U P E 2
C16 C 1.5622(3) 0.3015(3) 0.1181(2) 0.0439(9) Uani 0.5 1 d G . P E 2
H16 H 1.596715 0.270938 0.127327 0.053 Uiso 0.5 1 calc R U P E 2
C18 C 1.5767(3) 0.3348(3) 0.0697(2) 0.0439(9) Uani 0.5 1 d G . P E 2
H18 H 1.621066 0.326964 0.045820 0.053 Uiso 0.5 1 calc R U P E 2
C14 C 1.5262(4) 0.3794(3) 0.0561(2) 0.0439(9) Uani 0.5 1 d G . P E 2
H14 H 1.536068 0.402194 0.023054 0.053 Uiso 0.5 1 calc R U P E 2
C05R C 0.65396(19) 1.26032(16) 0.20662(13) 0.0223(8) Uani 1 1 d . . . . .
C05S C 1.1969(2) 0.29282(17) 0.03156(14) 0.0273(9) Uani 1 1 d . . . . .
H05S H 1.163113 0.325306 0.023511 0.033 Uiso 1 1 calc R U . . .
C05T C 0.7014(2) 0.80676(19) 0.42727(15) 0.0359(10) Uani 1 1 d . . . . .
H05T H 0.666471 0.838653 0.420159 0.043 Uiso 1 1 calc R U . . .
C05U C 1.4307(2) 0.53616(19) -0.18841(14) 0.0377(11) Uani 1 1 d . . . . .
C05V C 1.18680(18) 0.69794(16) -0.01496(13) 0.0177(7) Uani 1 1 d . . . . .
C05W C 0.8110(2) 0.77765(18) 0.44466(16) 0.0346(10) Uani 1 1 d . . . . .
H05W H 0.850977 0.790718 0.449625 0.041 Uiso 1 1 calc R U . . .
C05X C 1.0234(2) 0.8757(2) 0.28355(17) 0.0430(12) Uani 1 1 d . . . . .
H05X H 1.029661 0.885124 0.248410 0.052 Uiso 1 1 calc R U . . .
C05Y C 0.8031(2) 0.69631(19) 0.30044(17) 0.0426(11) Uani 1 1 d . . . . .
H05Y H 0.838045 0.665275 0.308623 0.051 Uiso 1 1 calc R U . . .
C05Z C 0.4387(2) -0.0749(2) 0.84595(17) 0.0368(10) Uani 1 1 d . . . . .
H05Z H 0.436285 -0.042161 0.818838 0.044 Uiso 1 1 calc R U . . .
C060 C 0.4593(2) 0.89336(19) 0.35138(15) 0.0279(9) Uani 1 1 d . . . . .
C061 C 0.5869(2) 0.48062(18) 0.68776(14) 0.0368(11) Uani 1 1 d . . . . .
C063 C 0.7357(2) -0.25654(18) 0.79902(16) 0.0356(10) Uani 1 1 d . . . . .
H063 H 0.700023 -0.271423 0.789827 0.043 Uiso 1 1 calc R U . . .
C064 C 0.8687(2) 0.6172(2) 0.58419(17) 0.0419(11) Uani 1 1 d . . . . .
H064 H 0.843375 0.625190 0.617533 0.050 Uiso 1 1 calc R U . . .
C065 C 0.68388(17) 0.20603(16) 0.73216(12) 0.0167(7) Uani 1 1 d . . . . .
C066 C 1.2400(2) 0.18003(19) 0.04161(17) 0.0409(11) Uani 1 1 d . . . . .
H066 H 1.235514 0.136350 0.040218 0.049 Uiso 1 1 calc R U . . .
C067 C 1.1909(2) 0.22877(19) 0.03031(17) 0.0376(10) Uani 1 1 d . . . . .
H067 H 1.152771 0.217847 0.021635 0.045 Uiso 1 1 calc R U . . .
C068 C 0.8802(2) 1.1440(2) 0.27003(17) 0.0417(11) Uani 1 1 d . . . . .
H068 H 0.869326 1.189292 0.263682 0.050 Uiso 1 1 calc R U . . .
C069 C 0.5231(2) 0.8977(2) 0.18291(17) 0.0413(11) Uani 1 1 d . . . . .
H069 H 0.495890 0.889887 0.163051 0.050 Uiso 1 1 calc R U . . .
C06A C 0.6672(2) 0.4010(2) 0.44586(16) 0.0344(10) Uani 1 1 d . . . . .
H06A H 0.709723 0.383869 0.452596 0.041 Uiso 1 1 calc R U . . .
C06B C 0.6599(3) -0.0904(2) 0.66624(18) 0.0457(12) Uani 1 1 d . . . . .
H06B H 0.684666 -0.093140 0.631835 0.055 Uiso 1 1 calc R U . . .
C06C C 0.5401(2) 0.4513(2) 0.4243(2) 0.0545(15) Uani 1 1 d . . . . .
H06C H 0.497688 0.468215 0.417342 0.065 Uiso 1 1 calc R U . . .
C06D C 0.9770(2) 0.6209(2) 0.51621(17) 0.0409(11) Uani 1 1 d . . . . .
H06D H 1.024504 0.629771 0.502846 0.049 Uiso 1 1 calc R U . . .
C06E C 1.0311(3) 0.3935(2) -0.03788(18) 0.0464(12) Uani 1 1 d . . . . .
H06E H 0.985028 0.380784 -0.026178 0.056 Uiso 1 1 calc R U . . .
C06F C 0.3790(2) -0.0974(3) 0.88031(19) 0.0482(13) Uani 1 1 d . . . . .
H06F H 0.334897 -0.079846 0.876458 0.058 Uiso 1 1 calc R U . . .
C06G C 1.1381(3) 0.4127(2) -0.10493(17) 0.0452(12) Uani 1 1 d . . . . .
H06G H 1.163623 0.412118 -0.139448 0.054 Uiso 1 1 calc R U . . .
C06H C 0.4930(2) 0.8973(2) 0.23433(16) 0.0372(10) Uani 1 1 d . . . . .
H06H H 0.445924 0.888486 0.250372 0.045 Uiso 1 1 calc R U . . .
C06I C 0.5553(2) -0.1088(2) 0.73607(18) 0.0421(11) Uani 1 1 d . . . . .
H06I H 0.510051 -0.123268 0.749945 0.051 Uiso 1 1 calc R U . . .
C06J C 0.7587(2) 0.82413(19) 0.43519(17) 0.0415(11) Uani 1 1 d . . . . .
H06J H 0.763230 0.868454 0.434251 0.050 Uiso 1 1 calc R U . . .
C06K C 1.3389(2) 0.5959(2) 0.05193(18) 0.0410(11) Uani 1 1 d . . . . .
H06K H 1.298131 0.616214 0.043973 0.049 Uiso 1 1 calc R U . . .
C06L C 0.9556(2) 0.8905(2) 0.36852(17) 0.0436(11) Uani 1 1 d . . . . .
H06L H 0.915957 0.910140 0.391404 0.052 Uiso 1 1 calc R U . . .
C06M C 0.9147(2) 0.1468(2) 0.86703(17) 0.0405(11) Uani 1 1 d . . . . .
H06M H 0.932713 0.176593 0.880221 0.049 Uiso 1 1 calc R U . . .
N06N N 1.0649(3) 0.1959(2) 0.3076(2) 0.0697(14) Uani 1 1 d . . . . .
C06O C 0.9640(2) 1.0547(2) 0.28478(17) 0.0423(11) Uani 1 1 d . . . . .
H06O H 1.008575 1.038184 0.288305 0.051 Uiso 1 1 calc R U . . .
C06P C 0.9388(2) 0.6297(3) 0.56487(18) 0.0491(13) Uani 1 1 d . . . . .
H06P H 0.960416 0.644570 0.585677 0.059 Uiso 1 1 calc R U . . .
C06Q C 1.3269(3) 0.8337(2) 0.0748(2) 0.0573(14) Uani 1 1 d . . . . .
H06N H 1.358862 0.861622 0.049171 0.086 Uiso 1 1 calc R U . . .
H06Q H 1.352178 0.806495 0.096398 0.086 Uiso 1 1 calc R U . . .
H06S H 1.288337 0.860352 0.095229 0.086 Uiso 1 1 calc R U . . .
C06R C 0.6209(2) 0.3614(2) 0.4419(2) 0.0529(14) Uani 1 1 d . . . . .
H06R H 0.631858 0.315974 0.446500 0.064 Uiso 1 1 calc R U . . .
N0 N 1.0472(11) 0.6458(9) 0.1557(7) 0.108(6) Uani 0.55 1 d . U P F 1
C06T C 0.5926(3) -0.1111(2) 0.68618(19) 0.0469(12) Uani 1 1 d . . . . .
H06T H 0.572561 -0.127053 0.664945 0.056 Uiso 1 1 calc R U . . .
C06U C 1.0702(3) 0.3957(2) -0.08759(19) 0.0527(13) Uani 1 1 d . . . . .
H06U H 1.049973 0.385098 -0.110943 0.063 Uiso 1 1 calc R U . . .
C06V C 0.7500(3) 0.6779(2) 0.2877(2) 0.0562(15) Uani 1 1 d . . . . .
H06V H 0.748325 0.633518 0.286755 0.067 Uiso 1 1 calc R U . . .
C06W C 1.0949(3) 0.2339(2) 0.31258(19) 0.0466(12) Uani 1 1 d . . . . .
C06X C 1.0617(2) 0.8196(2) 0.35259(19) 0.0435(12) Uani 1 1 d . . . . .
H06X H 1.095119 0.791103 0.364811 0.052 Uiso 1 1 calc R U . . .
C06Y C 0.6977(3) 0.7233(2) 0.2759(2) 0.0524(14) Uani 1 1 d . . . . .
H06Y H 0.661982 0.709638 0.266019 0.063 Uiso 1 1 calc R U . . .
C06Z C 0.9460(3) 1.1202(2) 0.27489(18) 0.0486(13) Uani 1 1 d . . . . .
H06Z H 0.979046 1.149557 0.271352 0.058 Uiso 1 1 calc R U . . .
C070 C 1.1669(2) 0.6046(2) 0.33838(17) 0.0457(12) Uani 1 1 d . . . . .
H070 H 1.212934 0.608208 0.316238 0.055 Uiso 1 1 calc R U . . .
C071 C 1.4614(3) 0.5368(3) 0.0767(2) 0.0648(17) Uani 1 1 d . . . . .
H071 H 1.502307 0.517021 0.084776 0.078 Uiso 1 1 calc R U . . .
C072 C 1.2996(3) 0.7935(2) 0.0505(2) 0.0494(13) Uani 1 1 d . . . . .
C073 C 0.4661(2) 0.6088(2) 0.4379(2) 0.0462(12) Uani 1 1 d . . . . .
H073 H 0.454036 0.584005 0.470201 0.055 Uiso 1 1 calc R U . . .
C074 C 1.0827(2) 0.5431(2) 0.39903(17) 0.0472(13) Uani 1 1 d . . . . .
H074 H 1.070450 0.503280 0.419135 0.057 Uiso 1 1 calc R U . . .
C075 C 0.3968(2) 0.9282(2) 0.35030(18) 0.0414(11) Uani 1 1 d . . . . .
H075 H 0.395122 0.963224 0.324585 0.050 Uiso 1 1 calc R U . . .
C076 C 0.5009(3) 0.8093(3) 0.5487(2) 0.0589(15) Uani 1 1 d . . . . .
C078 C 0.3365(2) 0.9112(3) 0.3874(2) 0.0573(15) Uani 1 1 d . . . . .
H078 H 0.292801 0.934198 0.386752 0.069 Uiso 1 1 calc R U . . .
C079 C 0.5271(3) 0.8129(2) 0.06249(18) 0.0434(11) Uani 1 1 d . . . . .
C07A C 0.4452(3) -0.1697(2) 0.92527(19) 0.0487(13) Uani 1 1 d . . . . .
H07A H 0.447161 -0.201556 0.952991 0.058 Uiso 1 1 calc R U . . .
C07B C 0.3813(2) -0.1439(3) 0.9195(2) 0.0519(14) Uani 1 1 d . . . . .
H07B H 0.339385 -0.158543 0.942617 0.062 Uiso 1 1 calc R U . . .
C07C C 1.1494(2) 0.5475(3) 0.36586(17) 0.0494(13) Uani 1 1 d . . . . .
H07C H 1.182545 0.510541 0.362517 0.059 Uiso 1 1 calc R U . . .
C07D C 0.7187(3) 0.1789(3) 0.3960(2) 0.0689(17) Uani 1 1 d . . . . .
H07I H 0.758531 0.169853 0.366714 0.103 Uiso 1 1 calc R U . . .
H07L H 0.681913 0.206591 0.384786 0.103 Uiso 1 1 calc R U . . .
H07M H 0.700613 0.138310 0.414419 0.103 Uiso 1 1 calc R U . . .
C07E C 0.9161(2) 0.4197(3) 0.09193(18) 0.0543(14) Uani 1 1 d . . . . .
H07E H 0.911206 0.462252 0.075248 0.065 Uiso 1 1 calc R U . . .
N07F N 0.7671(3) 0.2883(3) 0.7838(2) 0.091(2) Uani 1 1 d . . . . .
C07G C 0.4017(3) 0.8279(2) 0.42615(18) 0.0500(13) Uani 1 1 d . . . . .
H07G H 0.403274 0.794252 0.452845 0.060 Uiso 1 1 calc R U . . .
C07I C 0.7407(3) 0.2109(3) 0.4284(3) 0.0695(18) Uani 1 1 d . . . . .
C07J C 1.0041(3) 0.8471(2) 0.38593(19) 0.0502(13) Uani 1 1 d . . . . .
H07J H 0.997260 0.836443 0.421084 0.060 Uiso 1 1 calc R U . . .
C07K C 1.4478(3) 0.6029(3) 0.0693(3) 0.076(2) Uani 1 1 d . . . . .
H07K H 1.480013 0.629303 0.072294 0.091 Uiso 1 1 calc R U . . .
C07L C 0.9294(3) 0.1405(3) 0.4143(2) 0.0690(17) Uani 1 1 d . . . . .
H07P H 0.954756 0.158930 0.380189 0.103 Uiso 1 1 calc R U . . .
H07Q H 0.960979 0.131407 0.435122 0.103 Uiso 1 1 calc R U . . .
H07S H 0.890226 0.171368 0.428930 0.103 Uiso 1 1 calc R U . . .
C2 C 1.0259(5) -0.0947(5) 0.8517(2) 0.0401(8) Uani 0.5 1 d G . P G 2
H2 H 1.043405 -0.081223 0.816578 0.048 Uiso 0.5 1 calc R U P G 2
C0 C 0.9617(5) -0.0673(5) 0.8793(4) 0.0401(8) Uani 0.5 1 d DG . P G 2
C1 C 0.9360(3) -0.0870(4) 0.9307(4) 0.0401(8) Uani 0.5 1 d G . P G 2
H1 H 0.892122 -0.068309 0.949624 0.048 Uiso 0.5 1 calc R U P G 2
C4 C 0.9746(3) -0.1341(4) 0.9545(2) 0.0401(8) Uani 0.5 1 d G . P G 2
H4 H 0.957062 -0.147516 0.989596 0.048 Uiso 0.5 1 calc R U P G 2
C3 C 1.0388(3) -0.1614(3) 0.9268(2) 0.0401(8) Uani 0.5 1 d G . P G 2
H3 H 1.065174 -0.193577 0.943059 0.048 Uiso 0.5 1 calc R U P G 2
C24 C 1.0645(4) -0.1417(4) 0.8754(2) 0.0401(8) Uani 0.5 1 d G . P G 2
H24 H 1.108346 -0.160432 0.856550 0.048 Uiso 0.5 1 calc R U P G 2
C07N C 0.3391(3) 0.8618(3) 0.4249(2) 0.0575(15) Uani 1 1 d . . . . .
H07N H 0.297335 0.850743 0.450327 0.069 Uiso 1 1 calc R U . . .
C07O C 0.5585(3) 0.3863(3) 0.4315(2) 0.0662(18) Uani 1 1 d . . . . .
H07O H 0.528164 0.357449 0.429232 0.079 Uiso 1 1 calc R U . . .
C07P C 0.7110(4) 0.3258(3) 0.2901(2) 0.0637(16) Uani 1 1 d . . . . .
C07Q C 1.1326(3) 0.2823(3) 0.3189(2) 0.0723(18) Uani 1 1 d . . . . .
H07D H 1.101916 0.307896 0.344719 0.108 Uiso 1 1 d R U . . .
H07F H 1.173056 0.261706 0.329559 0.108 Uiso 1 1 d R U . . .
H07H H 1.148556 0.310496 0.287069 0.108 Uiso 1 1 d R U . . .
C07R C 0.9877(3) 0.3234(2) 0.1069(2) 0.0602(15) Uani 1 1 d . . . . .
H07R H 1.032355 0.299443 0.099705 0.072 Uiso 1 1 calc R U . . .
N07S N 0.7919(3) 0.9701(3) 0.5682(2) 0.101(2) Uani 1 1 d . . . . .
C07T C 0.8309(3) 0.9395(4) 0.5411(2) 0.080(2) Uani 1 1 d . . . . .
N07U N 0.7547(3) 0.2865(3) 0.2778(2) 0.0915(19) Uani 1 1 d . . . . .
N07V N 1.2806(3) 0.7621(2) 0.0305(2) 0.0883(19) Uani 1 1 d . . . . .
C07X C 1.0715(2) 0.8331(2) 0.30161(18) 0.0456(12) Uani 1 1 d . . . . .
H07X H 1.111030 0.813227 0.278809 0.055 Uiso 1 1 calc R U . . .
N07Y N 0.8832(3) 0.0342(3) 0.4098(2) 0.097(2) Uani 1 1 d . . . . .
C07Z C 0.5498(3) 0.6389(3) 0.35967(19) 0.075(2) Uani 1 1 d . . . . .
H07Z H 0.596066 0.634456 0.337624 0.090 Uiso 1 1 calc R U . . .
C080 C 0.8584(3) 0.3927(4) 0.1271(2) 0.076(2) Uani 1 1 d . . . . .
H080 H 0.813694 0.416479 0.133834 0.091 Uiso 1 1 calc R U . . .
C081 C 0.4162(2) 0.6525(2) 0.4218(2) 0.0596(16) Uani 1 1 d . . . . .
H081 H 0.369760 0.656903 0.443548 0.071 Uiso 1 1 calc R U . . .
C082 C 1.3878(3) 0.6315(2) 0.0575(2) 0.0656(17) Uani 1 1 d . . . . .
H082 H 1.379951 0.677233 0.053129 0.079 Uiso 1 1 calc R U . . .
C084 C 1.0513(3) 0.6524(2) 0.3750(2) 0.074(2) Uani 1 1 d . . . . .
H084 H 1.017585 0.688862 0.377535 0.089 Uiso 1 1 calc R U . . .
C085 C 0.7236(4) 0.3280(3) 0.7960(2) 0.0703(19) Uani 1 1 d . . . . .
N088 N 0.7136(3) 0.5952(4) 0.6830(2) 0.109(2) Uani 1 1 d . . . . .
C089 C 0.6638(4) 0.6280(4) 0.6937(2) 0.080(2) Uani 1 1 d . . . . .
C9 C 0.5689(7) 0.6365(7) 0.2223(4) 0.073(3) Uani 0.8 1 d . . P H 1
H9A H 0.550035 0.631652 0.259070 0.109 Uiso 0.8 1 calc R U P H 1
H9B H 0.538078 0.618777 0.208350 0.109 Uiso 0.8 1 calc R U P H 1
H9C H 0.571876 0.682270 0.209144 0.109 Uiso 0.8 1 calc R U P H 1
C08B C 0.9030(3) 0.0811(4) 0.4121(2) 0.0649(17) Uani 1 1 d . . . . .
C08C C 0.8665(3) 0.3323(3) 0.1516(2) 0.0644(16) Uani 1 1 d . . . . .
H08C H 0.827072 0.313982 0.175404 0.077 Uiso 1 1 calc R U . . .
C08D C 0.6541(3) 0.3753(3) 0.3047(3) 0.083(2) Uani 1 1 d . . . . .
H08J H 0.649330 0.404160 0.274648 0.125 Uiso 1 1 calc R U . . .
H08K H 0.663834 0.400173 0.327577 0.125 Uiso 1 1 calc R U . . .
H08M H 0.610592 0.355272 0.321703 0.125 Uiso 1 1 calc R U . . .
C08E C 0.4324(3) 0.6881(3) 0.3765(2) 0.0586(15) Uani 1 1 d . . . . .
H08E H 0.397619 0.717185 0.366188 0.070 Uiso 1 1 calc R U . . .
C08F C 0.6667(4) 0.3804(3) 0.8110(3) 0.095(2) Uani 1 1 d . . . . .
H08F H 0.660510 0.407879 0.780831 0.143 Uiso 1 1 calc R U . . .
H08H H 0.678961 0.406270 0.832057 0.143 Uiso 1 1 calc R U . . .
H08I H 0.623088 0.361373 0.830052 0.143 Uiso 1 1 calc R U . . .
C08G C 1.1192(3) 0.6571(3) 0.3422(3) 0.086(2) Uani 1 1 d . . . . .
H08G H 1.131761 0.697066 0.322571 0.103 Uiso 1 1 calc R U . . .
C08H C 0.9221(4) 0.3195(3) 0.2779(3) 0.099(2) Uani 1 1 d . . . . .
H08A H 0.961780 0.292540 0.258819 0.149 Uiso 1 1 calc R U . . .
H08B H 0.910747 0.357271 0.255436 0.149 Uiso 1 1 calc R U . . .
H08D H 0.881562 0.294526 0.292228 0.149 Uiso 1 1 calc R U . . .
N08J N 0.7575(4) 0.2348(3) 0.4552(3) 0.118(3) Uani 1 1 d . . . . .
C08L C 0.9312(3) 0.2974(3) 0.1424(2) 0.0721(18) Uani 1 1 d . . . . .
H08L H 0.936662 0.255717 0.160359 0.087 Uiso 1 1 calc R U . . .
C21 C 0.7113(4) 0.7490(4) 0.1030(3) 0.062(2) Uani 0.7 1 d . . P . .
H21A H 0.705016 0.745945 0.070489 0.093 Uiso 0.7 1 calc R U P . .
H21B H 0.665473 0.755211 0.128003 0.093 Uiso 0.7 1 calc R U P . .
H21C H 0.736893 0.709192 0.113912 0.093 Uiso 0.7 1 calc R U P . .
C08N C 0.8819(4) 0.9026(4) 0.5059(3) 0.112(3) Uani 1 1 d . U . . .
H08N H 0.917585 0.930084 0.484017 0.169 Uiso 1 1 calc R U . . .
H08P H 0.859188 0.885877 0.485320 0.169 Uiso 1 1 calc R U . . .
H08Q H 0.903877 0.866478 0.524109 0.169 Uiso 1 1 calc R U . . .
C08O C 0.4993(3) 0.6824(3) 0.3453(2) 0.088(2) Uani 1 1 d . . . . .
H08O H 0.511301 0.708290 0.313411 0.106 Uiso 1 1 calc R U . . .
C08P C 0.7542(4) 0.7775(4) 0.5796(3) 0.089(2) Uani 1 1 d . . . . .
C08Q C 0.5975(4) 0.6683(3) 0.7074(3) 0.105(3) Uani 1 1 d . . . . .
H08R H 0.578401 0.677315 0.678878 0.158 Uiso 1 1 calc R U . . .
H08S H 0.605253 0.709007 0.716082 0.158 Uiso 1 1 calc R U . . .
H08T H 0.564504 0.645757 0.736371 0.158 Uiso 1 1 calc R U . . .
C20 C 0.7479(4) 0.7998(5) 0.0982(3) 0.066(3) Uani 0.7 1 d . . P . .
N2 N 0.7763(4) 0.8414(5) 0.0934(4) 0.106(3) Uani 0.7 1 d . U P . .
C08U C 0.8834(5) 0.7417(5) 0.1703(3) 0.116(3) Uani 0.8 1 d . U P . .
H08X H 0.835869 0.745388 0.167744 0.139 Uiso 0.8 1 d R U P . .
H08Y H 0.884899 0.769728 0.194154 0.139 Uiso 0.8 1 d R U P . .
H H 0.897029 0.696938 0.182124 0.139 Uiso 0.8 1 d R U P . .
N08V N 0.8063(5) 0.7845(4) 0.5843(3) 0.156(3) Uani 1 1 d . . . . .
C08Y C 0.6942(4) 0.7687(5) 0.5705(3) 0.138(3) Uani 1 1 d . U . . .
H08U H 0.678644 0.807937 0.551338 0.208 Uiso 1 1 calc R U . . .
H08V H 0.657865 0.759302 0.602512 0.208 Uiso 1 1 calc R U . . .
H08W H 0.702991 0.732514 0.551046 0.208 Uiso 1 1 calc R U . . .
C9B C 0.6398(5) 0.6010(5) 0.2076(3) 0.103(3) Uani 1 1 d . . . . .
C8 C 1.0233(5) -0.0999(5) 0.8655(2) 0.0401(8) Uani 0.5 1 d G . P G 1
H8 H 1.049352 -0.090608 0.831097 0.048 Uiso 0.5 1 calc R U P G 1
C6 C 0.9567(5) -0.0690(5) 0.8836(4) 0.0401(8) Uani 0.5 1 d DG . P G 1
C7 C 0.9186(4) -0.0827(4) 0.9339(4) 0.0401(8) Uani 0.5 1 d G . P G 1
H7 H 0.873042 -0.061577 0.946252 0.048 Uiso 0.5 1 calc R U P G 1
C11 C 0.9470(3) -0.1272(4) 0.9661(3) 0.0401(8) Uani 0.5 1 d G . P G 1
H11 H 0.920946 -0.136496 1.000496 0.048 Uiso 0.5 1 calc R U P G 1
C10 C 1.0136(3) -0.1581(3) 0.9480(2) 0.0401(8) Uani 0.5 1 d G . P G 1
H10 H 1.033054 -0.188471 0.970042 0.048 Uiso 0.5 1 calc R U P G 1
C12 C 1.0517(3) -0.1444(4) 0.8977(2) 0.0401(8) Uani 0.5 1 d G . P G 1
H12 H 1.097257 -0.165528 0.885342 0.048 Uiso 0.5 1 calc R U P G 1
C19 C 1.4545(3) 0.3840(3) 0.0997(3) 0.0439(9) Uani 0.5 1 d DG . P E 1
C1B C 1.4243(2) 0.3441(3) 0.1435(3) 0.0439(9) Uani 0.5 1 d G . P E 1
H1B H 1.375575 0.350449 0.159985 0.053 Uiso 0.5 1 calc R U P E 1
C1D C 1.4654(3) 0.2948(3) 0.1632(2) 0.0439(9) Uani 0.5 1 d G . P E 1
H1D H 1.444756 0.267586 0.193096 0.053 Uiso 0.5 1 calc R U P E 1
C1C C 1.5367(3) 0.2855(3) 0.1391(2) 0.0439(9) Uani 0.5 1 d G . P E 1
H1C H 1.564745 0.251871 0.152513 0.053 Uiso 0.5 1 calc R U P E 1
C1E C 1.5668(3) 0.3254(3) 0.0953(2) 0.0439(9) Uani 0.5 1 d G . P E 1
H1E H 1.615553 0.319018 0.078819 0.053 Uiso 0.5 1 calc R U P E 1
C1A C 1.5257(4) 0.3746(3) 0.0756(2) 0.0439(9) Uani 0.5 1 d G . P E 1
H1A H 1.546374 0.401881 0.045708 0.053 Uiso 0.5 1 calc R U P E 1
C21B C 1.0449(10) 0.6635(9) 0.1908(5) 0.074(5) Uani 0.55 1 d . . P F 1
C22 C 0.9291(6) 0.7619(5) 0.1246(5) 0.106(3) Uani 0.8 1 d . U P . .
N23 N 0.9675(6) 0.7763(5) 0.0838(4) 0.161(4) Uani 0.8 1 d . U P . .
C20B C 1.0422(7) 0.6963(6) 0.2319(4) 0.093(5) Uani 0.55 1 d . . P F 1
H20A H 0.996590 0.721392 0.241527 0.139 Uiso 0.55 1 d R U P F 1
H20B H 1.048470 0.666252 0.260987 0.139 Uiso 0.55 1 d R U P F 1
H20C H 1.079180 0.725512 0.220337 0.139 Uiso 0.55 1 d R U P F 1
C20A C 1.0916(11) 0.6541(10) 0.2239(8) 0.141(8) Uiso 0.45 1 d . . P I 2
H20D H 1.127110 0.684442 0.208318 0.212 Uiso 0.45 1 calc R U P I 2
H20E H 1.113133 0.613652 0.237659 0.212 Uiso 0.45 1 calc R U P I 2
H20F H 1.054610 0.672779 0.251058 0.212 Uiso 0.45 1 calc R U P I 2
C21A C 1.0600(12) 0.6407(10) 0.1838(10) 0.064(6) Uiso 0.45 1 d . . P I 2
N3 N 1.0414(9) 0.6235(7) 0.1595(7) 0.050(4) Uiso 0.45 1 d . . P I 2
N4 N 0.6954(4) 0.5735(5) 0.1959(3) 0.156(4) Uani 1 1 d . . . . .
C9A C 0.586(3) 0.650(3) 0.2089(19) 0.071(16) Uiso 0.2 1 d . . P H 2
H9AA H 0.540901 0.632179 0.224598 0.106 Uiso 0.2 1 calc R U P H 2
H9AB H 0.588628 0.670230 0.174476 0.106 Uiso 0.2 1 calc R U P H 2
H9AC H 0.590064 0.682625 0.228418 0.106 Uiso 0.2 1 calc R U P H 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
Ir01 N00H 2.052(3) . ?
Ir01 N00X 2.110(3) . ?
Ir01 N013 2.117(3) . ?
Ir01 C018 2.031(3) . ?
Ir01 N019 2.054(3) . ?
Ir01 C01F 2.036(3) . ?
Ir02 N00N 2.102(3) . ?
Ir02 N00P 2.065(3) . ?
Ir02 N00R 2.121(3) . ?
Ir02 C01E 2.042(3) . ?
Ir02 N01I 2.044(3) . ?
Ir02 C02H 2.027(3) . ?
Ir03 N00T 2.123(3) . ?
Ir03 N00W 2.103(3) . ?
Ir03 N00Y 2.052(3) . ?
Ir03 N016 2.057(3) . ?
Ir03 C01D 2.039(3) . ?
Ir03 C01Y 2.032(3) . ?
Ir04 N00L 2.050(3) . ?
Ir04 N00M 2.107(3) . ?
Ir04 N00Q 2.105(3) . ?
Ir04 N00V 2.049(3) . ?
Ir04 C014 2.040(3) . ?
Ir04 C01U 2.032(3) . ?
S005 C01K 1.738(4) . ?
S005 C02A 1.739(3) . ?
S006 C01X 1.739(4) . ?
S006 C02B 1.736(3) . ?
S007 C01M 1.734(4) . ?
S007 C02L 1.740(3) . ?
S008 C021 1.740(4) . ?
S008 C025 1.745(4) . ?
S009 C02N 1.736(3) . ?
S009 C038 1.732(4) . ?
S00A O010 1.437(3) . ?
S00A O01O 1.439(3) . ?
S00A O027 1.429(3) . ?
S00A C076 1.835(6) . ?
S00B C04E 1.739(3) . ?
S00B C04S 1.729(4) . ?
S00C C02V 1.735(4) . ?
S00C C03H 1.739(4) . ?
S00D C03D 1.729(4) . ?
S00D C04K 1.737(3) . ?
S00E O01J 1.438(3) . ?
S00E O024 1.435(3) . ?
S00E O02S 1.436(3) . ?
S00E C079 1.818(5) . ?
O00F C029 1.230(4) . ?
O00G H00G 0.8052 . ?
O00G C029 1.281(4) . ?
N00H C01R 1.336(4) . ?
N00H C03N 1.395(4) . ?
F00I C079 1.341(5) . ?
O00J H00J 0.7511 . ?
O00J C030 1.274(4) . ?
O00K H00K 0.8400 . ?
O00K C04L 1.320(4) . ?
N00L C01V 1.341(4) . ?
N00L C023 1.391(4) . ?
N00M C039 1.355(4) . ?
N00M C03I 1.352(4) . ?
N00N C02W 1.350(4) . ?
N00N C03T 1.348(4) . ?
O00O H00O 0.8400 . ?
O00O C05C 1.318(4) . ?
N00P C02F 1.401(4) . ?
N00P C034 1.345(4) . ?
N00Q C03K 1.348(4) . ?
N00Q C03L 1.354(4) . ?
N00R C03M 1.355(4) . ?
N00R C04D 1.348(4) . ?
N00S C01R 1.353(4) . ?
N00S C03Z 1.446(4) . ?
N00S C04Z 1.387(5) . ?
N00T C02D 1.348(4) . ?
N00T C03C 1.356(4) . ?
O00U C05C 1.207(4) . ?
N00V C03S 1.351(4) . ?
N00V C049 1.386(4) . ?
N00W C03V 1.343(4) . ?
N00W C045 1.360(4) . ?
N00X C01Z 1.347(4) . ?
N00X C02R 1.354(4) . ?
N00Y C028 1.333(4) . ?
N00Y C046 1.388(4) . ?
O00Z C030 1.221(4) . ?
O011 C05R 1.205(4) . ?
O012 C04L 1.207(4) . ?
N013 C02I 1.361(4) . ?
N013 C042 1.346(4) . ?
C014 C01L 1.447(5) . ?
C014 C02B 1.379(5) . ?
O015 H015 0.8400 . ?
O015 C05R 1.322(4) . ?
N016 C035 1.342(4) . ?
N016 C05F 1.388(5) . ?
O017 H017 0.8400 . ?
O017 C04R 1.316(4) . ?
C018 C01Q 1.446(5) . ?
C018 C02L 1.383(5) . ?
N019 C04F 1.397(4) . ?
N019 C04T 1.342(4) . ?
N01A C02P 1.402(5) . ?
N01A C034 1.357(4) . ?
N01A C0 1.405(5) . ?
N01A C6 1.434(5) . ?
F01B C079 1.341(5) . ?
O01C C04R 1.188(4) . ?
C01D C02N 1.379(5) . ?
C01D C02Z 1.453(5) . ?
C01E C020 1.453(5) . ?
C01E C025 1.386(5) . ?
C01F C043 1.449(5) . ?
C01F C04K 1.378(5) . ?
N01G C03W 1.365(4) . ?
N01G C04A 1.435(5) . ?
N01G C05O 1.398(5) . ?
N01H C028 1.361(4) . ?
N01H C04B 1.448(5) . ?
N01H C04M 1.391(5) . ?
N01I C03W 1.342(5) . ?
N01I C04G 1.392(5) . ?
C01K C02O 1.412(5) . ?
C01K C044 1.391(5) . ?
C01L C01X 1.412(5) . ?
C01L C03F 1.410(5) . ?
C01M C01Q 1.417(5) . ?
C01M C02U 1.392(5) . ?
N01N C01V 1.361(4) . ?
N01N C056 1.395(5) . ?
N01N C060 1.431(5) . ?
O01P H01P 0.8302 . ?
O01P C061 1.269(4) . ?
C01Q C02K 1.405(5) . ?
C01R C02L 1.424(5) . ?
O01S H01S 0.8217 . ?
O01S C05U 1.256(4) . ?
F01T C079 1.306(5) . ?
C01U C033 1.451(5) . ?
C01U C03H 1.374(5) . ?
C01V C02B 1.426(5) . ?
N01W C03B 1.389(5) . ?
N01W C047 1.437(5) . ?
N01W C04T 1.363(4) . ?
C01X C02E 1.393(5) . ?
C01Y C02A 1.378(5) . ?
C01Y C02O 1.443(5) . ?
C01Z H01Z 0.9500 . ?
C01Z C02Q 1.381(4) . ?
C020 C021 1.414(5) . ?
C020 C032 1.400(5) . ?
C021 C02Y 1.392(5) . ?
N022 C03S 1.354(5) . ?
N022 C03U 1.394(5) . ?
N022 C05G 1.436(5) . ?
C023 C03O 1.397(5) . ?
C023 C056 1.408(5) . ?
C025 C03W 1.424(5) . ?
F026 C076 1.306(6) . ?
C028 C02A 1.424(5) . ?
C029 C03E 1.509(5) . ?
C02C H02C 0.9500 . ?
C02C C03J 1.384(5) . ?
C02C C03T 1.375(5) . ?
C02D H02D 0.9500 . ?
C02D C02X 1.380(4) . ?
C02E H02E 0.9500 . ?
C02E C040 1.372(6) . ?
C02F C02P 1.404(5) . ?
C02F C03P 1.391(5) . ?
N02G C035 1.354(5) . ?
N02G C05P 1.378(5) . ?
N02G C13 1.374(5) . ?
N02G C19 1.470(5) . ?
C02H C04E 1.380(5) . ?
C02H C05I 1.451(5) . ?
C02I C02R 1.480(4) . ?
C02I C04X 1.378(4) . ?
O02J C061 1.211(4) . ?
C02K H02K 0.9500 . ?
C02K C048 1.392(5) . ?
C02M H02M 0.9500 . ?
C02M C042 1.382(4) . ?
C02M C04H 1.390(5) . ?
C02N C035 1.424(5) . ?
C02O C031 1.405(5) . ?
C02P C05M 1.379(5) . ?
C02Q H02Q 0.9500 . ?
C02Q C058 1.395(4) . ?
C02R C04O 1.379(4) . ?
O02T C05U 1.201(4) . ?
C02U H02U 0.9500 . ?
C02U C03X 1.359(6) . ?
C02V C033 1.417(5) . ?
C02V C05Y 1.388(5) . ?
C02W C03M 1.479(4) . ?
C02W C04W 1.395(4) . ?
C02X H02X 0.9500 . ?
C02X C05V 1.384(4) . ?
C02Y H02Y 0.9500 . ?
C02Y C054 1.366(6) . ?
C02Z C038 1.419(5) . ?
C02Z C05S 1.393(5) . ?
C030 C03J 1.512(5) . ?
C031 H031 0.9500 . ?
C031 C050 1.380(5) . ?
C032 H032 0.9500 . ?
C032 C059 1.386(5) . ?
C033 C05E 1.395(5) . ?
C034 C04E 1.428(5) . ?
C036 H036 0.9500 . ?
C036 C039 1.384(4) . ?
C036 C03E 1.384(4) . ?
C037 H037 0.9500 . ?
C037 C03V 1.380(5) . ?
C037 C052 1.390(5) . ?
C038 C04J 1.391(5) . ?
C039 C03L 1.485(4) . ?
C03A H03A 0.9500 . ?
C03A C03E 1.388(5) . ?
C03A C03I 1.377(5) . ?
C03B C04F 1.398(5) . ?
C03B C06C 1.391(6) . ?
C03C C045 1.481(4) . ?
C03C C04N 1.389(4) . ?
C03D C043 1.425(5) . ?
C03D C05T 1.393(5) . ?
C03F H03F 0.9500 . ?
C03F C041 1.384(5) . ?
C03G H03G 0.9500 . ?
C03G C03N 1.397(5) . ?
C03G C064 1.388(5) . ?
C03H C03S 1.422(5) . ?
C03I H03I 0.9500 . ?
C03J C04W 1.386(4) . ?
C03K H03K 0.9500 . ?
C03K C04I 1.384(5) . ?
C03L C03Y 1.384(4) . ?
C03M C04U 1.388(4) . ?
C03N C04Z 1.401(5) . ?
C03O H03O 0.9500 . ?
C03O C05N 1.374(5) . ?
C03P H03P 0.9500 . ?
C03P C05H 1.386(5) . ?
C03Q H03Q 0.9500 . ?
C03Q C04D 1.382(4) . ?
C03Q C065 1.391(4) . ?
F03R C076 1.342(7) . ?
C03T H03T 0.9500 . ?
C03U C049 1.408(5) . ?
C03U C06O 1.378(5) . ?
C03V H03V 0.9500 . ?
C03X H03X 0.9500 . ?
C03X C048 1.396(5) . ?
C03Y H03Y 0.9500 . ?
C03Y C05J 1.391(4) . ?
C03Z C074 1.360(6) . ?
C03Z C084 1.346(6) . ?
C040 H040 0.9500 . ?
C040 C041 1.398(6) . ?
C041 H041 0.9500 . ?
C042 H042 0.9500 . ?
C043 C053 1.398(5) . ?
C044 H044 0.9500 . ?
C044 C04P 1.380(6) . ?
C045 C05A 1.384(4) . ?
C046 C04M 1.403(5) . ?
C046 C04Q 1.391(5) . ?
C047 C073 1.361(6) . ?
C047 C07Z 1.367(7) . ?
C048 H048 0.9500 . ?
C049 C057 1.392(5) . ?
C04A C055 1.372(5) . ?
C04A C05Z 1.386(5) . ?
C04B C07E 1.354(6) . ?
C04B C07R 1.380(6) . ?
C04C N05L 1.114(6) . ?
C04C C08H 1.461(8) . ?
C04D H04D 0.9500 . ?
C04F C06A 1.393(5) . ?
C04G C051 1.385(5) . ?
C04G C05O 1.405(5) . ?
C04H C04X 1.386(5) . ?
C04H C061 1.504(5) . ?
C04I H04I 0.9500 . ?
C04I C05J 1.386(5) . ?
C04J H04J 0.9500 . ?
C04J C066 1.370(6) . ?
C04K C04T 1.421(5) . ?
C04L C05V 1.500(4) . ?
C04M C06E 1.390(6) . ?
C04N H04N 0.9500 . ?
C04N C05V 1.387(4) . ?
C04O H04O 0.9500 . ?
C04O C058 1.387(4) . ?
C04P H04P 0.9500 . ?
C04P C050 1.385(6) . ?
C04Q H04Q 0.9500 . ?
C04Q C06G 1.387(5) . ?
C04R C058 1.502(5) . ?
C04S C04V 1.406(5) . ?
C04S C05I 1.406(5) . ?
C04U H04U 0.9500 . ?
C04U C065 1.385(4) . ?
C04V H04V 0.9500 . ?
C04V C05K 1.368(6) . ?
C04W H04W 0.9500 . ?
C04X H04X 0.9500 . ?
F04Y C076 1.329(6) . ?
C04Z C06D 1.384(5) . ?
C050 H050 0.9500 . ?
C051 H051 0.9500 . ?
C051 C06B 1.383(6) . ?
C052 C05A 1.380(5) . ?
C052 C05U 1.511(5) . ?
C053 H053 0.9500 . ?
C053 C05W 1.383(5) . ?
C054 H054 0.9500 . ?
C054 C059 1.389(6) . ?
C055 H055 0.9500 . ?
C055 C07A 1.386(6) . ?
C056 C06H 1.377(5) . ?
C057 H057 0.9500 . ?
C057 C068 1.382(5) . ?
C059 H059 0.9500 . ?
C05A H05A 0.9500 . ?
C05B H05B 0.9500 . ?
C05B C05I 1.408(5) . ?
C05B C063 1.374(5) . ?
C05C C065 1.495(4) . ?
C05D H05D 0.9500 . ?
C05D C060 1.375(5) . ?
C05D C07G 1.393(6) . ?
C05E H05E 0.9500 . ?
C05E C06Y 1.386(5) . ?
C05F C05P 1.404(5) . ?
C05F C06K 1.403(5) . ?
C05G C05X 1.380(6) . ?
C05G C06L 1.379(6) . ?
C05H H05H 0.9500 . ?
C05H C06M 1.401(6) . ?
C05J C05R 1.492(4) . ?
C05K H05K 0.9500 . ?
C05K C063 1.402(6) . ?
C05M H05M 0.9500 . ?
C05M C06M 1.378(6) . ?
C05N H05N 0.9500 . ?
C05N C069 1.402(6) . ?
C05O C06I 1.393(5) . ?
C05P C071 1.395(6) . ?
C13 C15 1.3900 . ?
C13 C14 1.3900 . ?
C15 H15 0.9500 . ?
C15 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C14 1.3900 . ?
C14 H14 0.9500 . ?
C05S H05S 0.9500 . ?
C05S C067 1.385(5) . ?
C05T H05T 0.9500 . ?
C05T C06J 1.362(6) . ?
C05W H05W 0.9500 . ?
C05W C06J 1.397(6) . ?
C05X H05X 0.9500 . ?
C05X C07X 1.388(6) . ?
C05Y H05Y 0.9500 . ?
C05Y C06V 1.363(7) . ?
C05Z H05Z 0.9500 . ?
C05Z C06F 1.379(6) . ?
C060 C075 1.379(5) . ?
C063 H063 0.9500 . ?
C064 H064 0.9500 . ?
C064 C06P 1.400(6) . ?
C066 H066 0.9500 . ?
C066 C067 1.396(6) . ?
C067 H067 0.9500 . ?
C068 H068 0.9500 . ?
C068 C06Z 1.397(6) . ?
C069 H069 0.9500 . ?
C069 C06H 1.386(6) . ?
C06A H06A 0.9500 . ?
C06A C06R 1.387(5) . ?
C06B H06B 0.9500 . ?
C06B C06T 1.406(6) . ?
C06C H06C 0.9500 . ?
C06C C07O 1.368(7) . ?
C06D H06D 0.9500 . ?
C06D C06P 1.378(6) . ?
C06E H06E 0.9500 . ?
C06E C06U 1.374(6) . ?
C06F H06F 0.9500 . ?
C06F C07B 1.357(7) . ?
C06G H06G 0.9500 . ?
C06G C06U 1.386(7) . ?
C06H H06H 0.9500 . ?
C06I H06I 0.9500 . ?
C06I C06T 1.379(6) . ?
C06J H06J 0.9500 . ?
C06K H06K 0.9500 . ?
C06K C082 1.391(6) . ?
C06L H06L 0.9500 . ?
C06L C07J 1.395(6) . ?
C06M H06M 0.9500 . ?
N06N C06W 1.128(6) . ?
C06O H06O 0.9500 . ?
C06O C06Z 1.385(6) . ?
C06P H06P 0.9500 . ?
C06Q H06N 0.9800 . ?
C06Q H06Q 0.9800 . ?
C06Q H06S 0.9800 . ?
C06Q C072 1.440(7) . ?
C06R H06R 0.9500 . ?
C06R C07O 1.399(7) . ?
N0 C21B 1.10(2) . ?
C06T H06T 0.9500 . ?
C06U H06U 0.9500 . ?
C06V H06V 0.9500 . ?
C06V C06Y 1.406(6) . ?
C06W C07Q 1.429(7) . ?
C06X H06X 0.9500 . ?
C06X C07J 1.371(7) . ?
C06X C07X 1.376(6) . ?
C06Y H06Y 0.9500 . ?
C06Z H06Z 0.9500 . ?
C070 H070 0.9500 . ?
C070 C07C 1.350(6) . ?
C070 C08G 1.357(7) . ?
C071 H071 0.9500 . ?
C071 C07K 1.377(7) . ?
C072 N07V 1.119(6) . ?
C073 H073 0.9500 . ?
C073 C081 1.400(6) . ?
C074 H074 0.9500 . ?
C074 C07C 1.387(6) . ?
C075 H075 0.9500 . ?
C075 C078 1.382(6) . ?
C078 H078 0.9500 . ?
C078 C07N 1.366(7) . ?
C07A H07A 0.9500 . ?
C07A C07B 1.379(7) . ?
C07B H07B 0.9500 . ?
C07C H07C 0.9500 . ?
C07D H07I 0.9800 . ?
C07D H07L 0.9800 . ?
C07D H07M 0.9800 . ?
C07D C07I 1.432(8) . ?
C07E H07E 0.9500 . ?
C07E C080 1.394(7) . ?
N07F C085 1.136(8) . ?
C07G H07G 0.9500 . ?
C07G C07N 1.372(7) . ?
C07I N08J 1.136(8) . ?
C07J H07J 0.9500 . ?
C07K H07K 0.9500 . ?
C07K C082 1.390(7) . ?
C07L H07P 0.9800 . ?
C07L H07Q 0.9800 . ?
C07L H07S 0.9800 . ?
C07L C08B 1.453(8) . ?
C2 H2 0.9500 . ?
C2 C0 1.3900 . ?
C2 C24 1.3900 . ?
C0 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C24 1.3900 . ?
C24 H24 0.9500 . ?
C07N H07N 0.9500 . ?
C07O H07O 0.9500 . ?
C07P N07U 1.134(8) . ?
C07P C08D 1.447(8) . ?
C07Q H07D 0.9798 . ?
C07Q H07F 0.9802 . ?
C07Q H07H 0.9802 . ?
C07R H07R 0.9500 . ?
C07R C08L 1.373(7) . ?
N07S C07T 1.128(7) . ?
C07T C08N 1.431(8) . ?
C07X H07X 0.9500 . ?
N07Y C08B 1.143(8) . ?
C07Z H07Z 0.9500 . ?
C07Z C08O 1.386(7) . ?
C080 H080 0.9500 . ?
C080 C08C 1.360(8) . ?
C081 H081 0.9500 . ?
C081 C08E 1.339(7) . ?
C082 H082 0.9500 . ?
C084 H084 0.9500 . ?
C084 C08G 1.401(7) . ?
C085 C08F 1.489(9) . ?
N088 C089 1.126(8) . ?
C089 C08Q 1.460(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C9B 1.490(15) . ?
C08C H08C 0.9500 . ?
C08C C08L 1.380(8) . ?
C08D H08J 0.9800 . ?
C08D H08K 0.9800 . ?
C08D H08M 0.9800 . ?
C08E H08E 0.9500 . ?
C08E C08O 1.366(8) . ?
C08F H08F 0.9800 . ?
C08F H08H 0.9800 . ?
C08F H08I 0.9800 . ?
C08G H08G 0.9500 . ?
C08H H08A 0.9800 . ?
C08H H08B 0.9800 . ?
C08H H08D 0.9800 . ?
C08L H08L 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.357(11) . ?
C08N H08N 0.9800 . ?
C08N H08P 0.9800 . ?
C08N H08Q 0.9800 . ?
C08O H08O 0.9500 . ?
C08P N08V 1.138(9) . ?
C08P C08Y 1.367(9) . ?
C08Q H08R 0.9800 . ?
C08Q H08S 0.9800 . ?
C08Q H08T 0.9800 . ?
C20 N2 1.087(11) . ?
C08U H08X 0.9801 . ?
C08U H08Y 0.9804 . ?
C08U H 0.9800 . ?
C08U C22 1.370(12) . ?
C08Y H08U 0.9800 . ?
C08Y H08V 0.9800 . ?
C08Y H08W 0.9800 . ?
C9B N4 1.165(10) . ?
C9B C9A 1.39(6) . ?
C8 H8 0.9500 . ?
C8 C6 1.3900 . ?
C8 C12 1.3900 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C12 1.3900 . ?
C12 H12 0.9500 . ?
C19 C1B 1.3900 . ?
C19 C1A 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1E 1.3900 . ?
C1E H1E 0.9500 . ?
C1E C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C21B C20B 1.434(18) . ?
C22 N23 1.188(13) . ?
C20B H20A 0.9799 . ?
C20B H20B 0.9806 . ?
C20B H20C 0.9803 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C20A C21A 1.55(3) . ?
C21A N3 1.02(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 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
N00H Ir01 N00X 88.64(10) . . ?
N00H Ir01 N013 97.48(10) . . ?
N00H Ir01 N019 173.61(11) . . ?
N00X Ir01 N013 77.37(10) . . ?
C018 Ir01 N00H 79.58(12) . . ?
C018 Ir01 N00X 95.68(11) . . ?
C018 Ir01 N013 172.58(11) . . ?
C018 Ir01 N019 97.23(12) . . ?
C018 Ir01 C01F 90.69(13) . . ?
N019 Ir01 N00X 97.21(11) . . ?
N019 Ir01 N013 86.35(11) . . ?
C01F Ir01 N00H 95.00(12) . . ?
C01F Ir01 N00X 173.16(12) . . ?
C01F Ir01 N013 96.38(11) . . ?
C01F Ir01 N019 79.45(13) . . ?
N00N Ir02 N00R 76.94(10) . . ?
N00P Ir02 N00N 89.24(11) . . ?
N00P Ir02 N00R 97.23(11) . . ?
C01E Ir02 N00N 174.24(12) . . ?
C01E Ir02 N00P 94.87(13) . . ?
C01E Ir02 N00R 98.51(12) . . ?
C01E Ir02 N01I 79.89(13) . . ?
N01I Ir02 N00N 96.28(11) . . ?
N01I Ir02 N00P 173.45(11) . . ?
N01I Ir02 N00R 87.49(11) . . ?
C02H Ir02 N00N 96.36(12) . . ?
C02H Ir02 N00P 79.72(13) . . ?
C02H Ir02 N00R 172.74(12) . . ?
C02H Ir02 C01E 88.36(13) . . ?
C02H Ir02 N01I 96.11(13) . . ?
N00W Ir03 N00T 77.24(10) . . ?
N00Y Ir03 N00T 90.15(11) . . ?
N00Y Ir03 N00W 97.78(11) . . ?
N00Y Ir03 N016 173.73(11) . . ?
N016 Ir03 N00T 95.76(11) . . ?
N016 Ir03 N00W 85.59(11) . . ?
C01D Ir03 N00T 172.98(12) . . ?
C01D Ir03 N00W 96.84(12) . . ?
C01D Ir03 N00Y 94.44(13) . . ?
C01D Ir03 N016 79.87(13) . . ?
C01Y Ir03 N00T 97.40(11) . . ?
C01Y Ir03 N00W 174.08(11) . . ?
C01Y Ir03 N00Y 79.57(13) . . ?
C01Y Ir03 N016 97.54(13) . . ?
C01Y Ir03 C01D 88.67(13) . . ?
N00L Ir04 N00M 98.52(11) . . ?
N00L Ir04 N00Q 89.70(11) . . ?
N00Q Ir04 N00M 77.33(10) . . ?
N00V Ir04 N00L 174.80(11) . . ?
N00V Ir04 N00M 84.89(11) . . ?
N00V Ir04 N00Q 94.89(11) . . ?
C014 Ir04 N00L 79.37(12) . . ?
C014 Ir04 N00M 173.83(11) . . ?
C014 Ir04 N00Q 96.80(11) . . ?
C014 Ir04 N00V 97.63(13) . . ?
C01U Ir04 N00L 95.99(13) . . ?
C01U Ir04 N00M 95.65(12) . . ?
C01U Ir04 N00Q 171.59(12) . . ?
C01U Ir04 N00V 79.72(13) . . ?
C01U Ir04 C014 90.35(13) . . ?
C01K S005 C02A 89.46(17) . . ?
C02B S006 C01X 89.20(17) . . ?
C01M S007 C02L 89.80(17) . . ?
C021 S008 C025 89.85(17) . . ?
C038 S009 C02N 89.62(18) . . ?
O010 S00A O01O 115.36(18) . . ?
O010 S00A C076 102.8(2) . . ?
O01O S00A C076 102.9(2) . . ?
O027 S00A O010 114.3(2) . . ?
O027 S00A O01O 115.12(19) . . ?
O027 S00A C076 103.9(3) . . ?
C04S S00B C04E 89.35(17) . . ?
C02V S00C C03H 89.42(18) . . ?
C03D S00D C04K 89.81(17) . . ?
O01J S00E C079 103.5(2) . . ?
O024 S00E O01J 115.82(19) . . ?
O024 S00E O02S 114.2(2) . . ?
O024 S00E C079 102.6(2) . . ?
O02S S00E O01J 115.1(2) . . ?
O02S S00E C079 103.0(2) . . ?
C029 O00G H00G 122.8 . . ?
C01R N00H Ir01 114.8(2) . . ?
C01R N00H C03N 106.3(3) . . ?
C03N N00H Ir01 138.7(2) . . ?
C030 O00J H00J 118.3 . . ?
C04L O00K H00K 109.5 . . ?
C01V N00L Ir04 114.8(2) . . ?
C01V N00L C023 107.1(3) . . ?
C023 N00L Ir04 138.0(2) . . ?
C039 N00M Ir04 116.2(2) . . ?
C03I N00M Ir04 124.5(2) . . ?
C03I N00M C039 119.0(3) . . ?
C02W N00N Ir02 116.7(2) . . ?
C03T N00N Ir02 124.8(2) . . ?
C03T N00N C02W 118.5(3) . . ?
C05C O00O H00O 109.5 . . ?
C02F N00P Ir02 138.5(2) . . ?
C034 N00P Ir02 113.6(2) . . ?
C034 N00P C02F 106.1(3) . . ?
C03K N00Q Ir04 124.7(2) . . ?
C03K N00Q C03L 119.2(3) . . ?
C03L N00Q Ir04 116.0(2) . . ?
C03M N00R Ir02 116.2(2) . . ?
C04D N00R Ir02 124.8(2) . . ?
C04D N00R C03M 119.0(3) . . ?
C01R N00S C03Z 126.7(3) . . ?
C01R N00S C04Z 107.4(3) . . ?
C04Z N00S C03Z 125.8(3) . . ?
C02D N00T Ir03 124.8(2) . . ?
C02D N00T C03C 119.2(3) . . ?
C03C N00T Ir03 115.9(2) . . ?
C03S N00V Ir04 113.9(2) . . ?
C03S N00V C049 106.2(3) . . ?
C049 N00V Ir04 139.3(2) . . ?
C03V N00W Ir03 124.1(2) . . ?
C03V N00W C045 119.4(3) . . ?
C045 N00W Ir03 116.3(2) . . ?
C01Z N00X Ir01 124.9(2) . . ?
C01Z N00X C02R 118.8(3) . . ?
C02R N00X Ir01 116.3(2) . . ?
C028 N00Y Ir03 114.3(2) . . ?
C028 N00Y C046 106.8(3) . . ?
C046 N00Y Ir03 138.2(2) . . ?
C02I N013 Ir01 115.6(2) . . ?
C042 N013 Ir01 125.5(2) . . ?
C042 N013 C02I 118.8(3) . . ?
C01L C014 Ir04 136.6(3) . . ?
C02B C014 Ir04 114.1(2) . . ?
C02B C014 C01L 109.2(3) . . ?
C05R O015 H015 109.5 . . ?
C035 N016 Ir03 113.9(2) . . ?
C035 N016 C05F 106.8(3) . . ?
C05F N016 Ir03 139.2(3) . . ?
C04R O017 H017 109.5 . . ?
C01Q C018 Ir01 137.1(3) . . ?
C02L C018 Ir01 113.8(2) . . ?
C02L C018 C01Q 109.1(3) . . ?
C04F N019 Ir01 139.1(2) . . ?
C04T N019 Ir01 114.1(2) . . ?
C04T N019 C04F 106.6(3) . . ?
C02P N01A C0 125.1(6) . . ?
C02P N01A C6 125.4(6) . . ?
C034 N01A C02P 107.6(3) . . ?
C034 N01A C0 126.2(6) . . ?
C034 N01A C6 124.4(6) . . ?
C02N C01D Ir03 113.7(3) . . ?
C02N C01D C02Z 109.1(3) . . ?
C02Z C01D Ir03 137.2(3) . . ?
C020 C01E Ir02 137.0(3) . . ?
C025 C01E Ir02 113.5(3) . . ?
C025 C01E C020 109.5(3) . . ?
C043 C01F Ir01 135.8(3) . . ?
C04K C01F Ir01 114.3(3) . . ?
C04K C01F C043 109.7(3) . . ?
C03W N01G C04A 127.6(3) . . ?
C03W N01G C05O 106.7(3) . . ?
C05O N01G C04A 125.4(3) . . ?
C028 N01H C04B 124.6(3) . . ?
C028 N01H C04M 107.3(3) . . ?
C04M N01H C04B 127.0(3) . . ?
C03W N01I Ir02 114.4(2) . . ?
C03W N01I C04G 106.8(3) . . ?
C04G N01I Ir02 138.5(3) . . ?
C02O C01K S005 112.5(3) . . ?
C044 C01K S005 125.5(3) . . ?
C044 C01K C02O 122.0(4) . . ?
C01X C01L C014 112.5(3) . . ?
C03F C01L C014 129.7(3) . . ?
C03F C01L C01X 117.8(3) . . ?
C01Q C01M S007 112.3(3) . . ?
C02U C01M S007 126.1(3) . . ?
C02U C01M C01Q 121.7(4) . . ?
C01V N01N C056 107.4(3) . . ?
C01V N01N C060 126.6(3) . . ?
C056 N01N C060 125.9(3) . . ?
C061 O01P H01P 117.5 . . ?
C01M C01Q C018 113.0(3) . . ?
C02K C01Q C018 129.0(3) . . ?
C02K C01Q C01M 118.0(3) . . ?
N00H C01R N00S 111.8(3) . . ?
N00H C01R C02L 116.1(3) . . ?
N00S C01R C02L 132.1(3) . . ?
C05U O01S H01S 114.3 . . ?
C033 C01U Ir04 136.0(3) . . ?
C03H C01U Ir04 114.4(3) . . ?
C03H C01U C033 109.2(3) . . ?
N00L C01V N01N 111.2(3) . . ?
N00L C01V C02B 116.3(3) . . ?
N01N C01V C02B 132.5(3) . . ?
C03B N01W C047 125.7(3) . . ?
C04T N01W C03B 107.4(3) . . ?
C04T N01W C047 126.7(3) . . ?
C01L C01X S006 112.8(3) . . ?
C02E C01X S006 124.8(3) . . ?
C02E C01X C01L 122.4(4) . . ?
C02A C01Y Ir03 114.0(3) . . ?
C02A C01Y C02O 109.4(3) . . ?
C02O C01Y Ir03 136.6(3) . . ?
N00X C01Z H01Z 118.7 . . ?
N00X C01Z C02Q 122.7(3) . . ?
C02Q C01Z H01Z 118.7 . . ?
C021 C020 C01E 112.7(3) . . ?
C032 C020 C01E 130.4(3) . . ?
C032 C020 C021 116.9(3) . . ?
C020 C021 S008 112.5(3) . . ?
C02Y C021 S008 125.2(3) . . ?
C02Y C021 C020 122.2(4) . . ?
C03S N022 C03U 107.2(3) . . ?
C03S N022 C05G 125.2(3) . . ?
C03U N022 C05G 126.7(3) . . ?
N00L C023 C03O 132.0(3) . . ?
N00L C023 C056 108.0(3) . . ?
C03O C023 C056 119.9(3) . . ?
C01E C025 S008 115.4(3) . . ?
C01E C025 C03W 115.3(3) . . ?
C03W C025 S008 129.2(3) . . ?
N00Y C028 N01H 111.4(3) . . ?
N00Y C028 C02A 116.6(3) . . ?
N01H C028 C02A 131.9(3) . . ?
O00F C029 O00G 127.5(3) . . ?
O00F C029 C03E 120.4(3) . . ?
O00G C029 C03E 112.1(3) . . ?
C01Y C02A S005 115.9(3) . . ?
C01Y C02A C028 115.4(3) . . ?
C028 C02A S005 128.8(3) . . ?
C014 C02B S006 116.3(3) . . ?
C014 C02B C01V 115.4(3) . . ?
C01V C02B S006 128.2(3) . . ?
C03J C02C H02C 120.2 . . ?
C03T C02C H02C 120.2 . . ?
C03T C02C C03J 119.5(3) . . ?
N00T C02D H02D 118.8 . . ?
N00T C02D C02X 122.3(3) . . ?
C02X C02D H02D 118.8 . . ?
C01X C02E H02E 120.9 . . ?
C040 C02E C01X 118.2(4) . . ?
C040 C02E H02E 120.9 . . ?
N00P C02F C02P 108.8(3) . . ?
C03P C02F N00P 131.1(3) . . ?
C03P C02F C02P 120.0(3) . . ?
C035 N02G C05P 107.3(3) . . ?
C035 N02G C13 129.3(5) . . ?
C035 N02G C19 123.9(4) . . ?
C05P N02G C19 127.9(4) . . ?
C13 N02G C05P 123.4(4) . . ?
C04E C02H Ir02 114.5(3) . . ?
C04E C02H C05I 108.9(3) . . ?
C05I C02H Ir02 136.6(3) . . ?
N013 C02I C02R 115.5(3) . . ?
N013 C02I C04X 121.2(3) . . ?
C04X C02I C02R 123.3(3) . . ?
C01Q C02K H02K 120.2 . . ?
C048 C02K C01Q 119.6(4) . . ?
C048 C02K H02K 120.2 . . ?
C018 C02L S007 115.8(3) . . ?
C018 C02L C01R 115.8(3) . . ?
C01R C02L S007 128.4(3) . . ?
C042 C02M H02M 120.6 . . ?
C042 C02M C04H 118.8(3) . . ?
C04H C02M H02M 120.6 . . ?
C01D C02N S009 116.2(3) . . ?
C01D C02N C035 115.6(3) . . ?
C035 C02N S009 128.0(3) . . ?
C01K C02O C01Y 112.7(3) . . ?
C031 C02O C01K 117.9(3) . . ?
C031 C02O C01Y 129.3(3) . . ?
N01A C02P C02F 105.7(3) . . ?
C05M C02P N01A 131.0(4) . . ?
C05M C02P C02F 123.2(4) . . ?
C01Z C02Q H02Q 120.8 . . ?
C01Z C02Q C058 118.4(3) . . ?
C058 C02Q H02Q 120.8 . . ?
N00X C02R C02I 115.2(3) . . ?
N00X C02R C04O 121.5(3) . . ?
C04O C02R C02I 123.2(3) . . ?
C01M C02U H02U 120.5 . . ?
C03X C02U C01M 119.0(4) . . ?
C03X C02U H02U 120.5 . . ?
C033 C02V S00C 112.7(3) . . ?
C05Y C02V S00C 125.0(3) . . ?
C05Y C02V C033 122.3(4) . . ?
N00N C02W C03M 115.4(3) . . ?
N00N C02W C04W 121.3(3) . . ?
C04W C02W C03M 123.2(3) . . ?
C02D C02X H02X 120.6 . . ?
C02D C02X C05V 118.8(3) . . ?
C05V C02X H02X 120.6 . . ?
C021 C02Y H02Y 120.7 . . ?
C054 C02Y C021 118.7(4) . . ?
C054 C02Y H02Y 120.7 . . ?
C038 C02Z C01D 112.4(3) . . ?
C05S C02Z C01D 130.5(3) . . ?
C05S C02Z C038 117.1(3) . . ?
O00J C030 C03J 114.3(3) . . ?
O00Z C030 O00J 125.2(3) . . ?
O00Z C030 C03J 120.5(3) . . ?
C02O C031 H031 120.0 . . ?
C050 C031 C02O 120.1(4) . . ?
C050 C031 H031 120.0 . . ?
C020 C032 H032 119.5 . . ?
C059 C032 C020 120.9(4) . . ?
C059 C032 H032 119.5 . . ?
C02V C033 C01U 112.4(4) . . ?
C05E C033 C01U 130.0(3) . . ?
C05E C033 C02V 117.5(3) . . ?
N00P C034 N01A 111.7(3) . . ?
N00P C034 C04E 116.7(3) . . ?
N01A C034 C04E 131.3(3) . . ?
N016 C035 N02G 111.4(3) . . ?
N016 C035 C02N 117.0(3) . . ?
N02G C035 C02N 131.6(3) . . ?
C039 C036 H036 120.3 . . ?
C039 C036 C03E 119.4(3) . . ?
C03E C036 H036 120.3 . . ?
C03V C037 H037 120.4 . . ?
C03V C037 C052 119.1(3) . . ?
C052 C037 H037 120.4 . . ?
C02Z C038 S009 112.7(3) . . ?
C04J C038 S009 125.3(3) . . ?
C04J C038 C02Z 122.0(4) . . ?
N00M C039 C036 121.3(3) . . ?
N00M C039 C03L 114.8(3) . . ?
C036 C039 C03L 123.9(3) . . ?
C03E C03A H03A 120.5 . . ?
C03I C03A H03A 120.5 . . ?
C03I C03A C03E 119.1(3) . . ?
N01W C03B C04F 106.6(3) . . ?
N01W C03B C06C 131.0(4) . . ?
C06C C03B C04F 122.4(4) . . ?
N00T C03C C045 115.1(3) . . ?
N00T C03C C04N 121.0(3) . . ?
C04N C03C C045 123.8(3) . . ?
C043 C03D S00D 112.7(3) . . ?
C05T C03D S00D 125.6(3) . . ?
C05T C03D C043 121.7(4) . . ?
C036 C03E C029 120.6(3) . . ?
C036 C03E C03A 119.1(3) . . ?
C03A C03E C029 120.2(3) . . ?
C01L C03F H03F 120.2 . . ?
C041 C03F C01L 119.5(4) . . ?
C041 C03F H03F 120.2 . . ?
C03N C03G H03G 121.5 . . ?
C064 C03G H03G 121.5 . . ?
C064 C03G C03N 117.0(4) . . ?
C01U C03H S00C 116.3(3) . . ?
C01U C03H C03S 115.1(3) . . ?
C03S C03H S00C 128.3(3) . . ?
N00M C03I C03A 122.0(3) . . ?
N00M C03I H03I 119.0 . . ?
C03A C03I H03I 119.0 . . ?
C02C C03J C030 121.0(3) . . ?
C02C C03J C04W 118.4(3) . . ?
C04W C03J C030 120.6(3) . . ?
N00Q C03K H03K 118.9 . . ?
N00Q C03K C04I 122.1(3) . . ?
C04I C03K H03K 118.9 . . ?
N00Q C03L C039 115.3(3) . . ?
N00Q C03L C03Y 121.5(3) . . ?
C03Y C03L C039 123.2(3) . . ?
N00R C03M C02W 114.8(3) . . ?
N00R C03M C04U 121.2(3) . . ?
C04U C03M C02W 124.0(3) . . ?
N00H C03N C03G 131.3(3) . . ?
N00H C03N C04Z 108.2(3) . . ?
C03G C03N C04Z 120.4(3) . . ?
C023 C03O H03O 121.2 . . ?
C05N C03O C023 117.5(4) . . ?
C05N C03O H03O 121.2 . . ?
C02F C03P H03P 121.6 . . ?
C05H C03P C02F 116.8(4) . . ?
C05H C03P H03P 121.6 . . ?
C04D C03Q H03Q 121.1 . . ?
C04D C03Q C065 117.8(3) . . ?
C065 C03Q H03Q 121.1 . . ?
N00V C03S N022 111.7(3) . . ?
N00V C03S C03H 116.8(3) . . ?
N022 C03S C03H 131.3(3) . . ?
N00N C03T C02C 122.6(3) . . ?
N00N C03T H03T 118.7 . . ?
C02C C03T H03T 118.7 . . ?
N022 C03U C049 106.2(3) . . ?
C06O C03U N022 130.5(4) . . ?
C06O C03U C049 123.3(4) . . ?
N00W C03V C037 121.9(3) . . ?
N00W C03V H03V 119.0 . . ?
C037 C03V H03V 119.0 . . ?
N01G C03W C025 131.5(4) . . ?
N01I C03W N01G 111.7(3) . . ?
N01I C03W C025 116.8(3) . . ?
C02U C03X H03X 119.4 . . ?
C02U C03X C048 121.2(4) . . ?
C048 C03X H03X 119.4 . . ?
C03L C03Y H03Y 120.6 . . ?
C03L C03Y C05J 118.8(3) . . ?
C05J C03Y H03Y 120.6 . . ?
C074 C03Z N00S 118.6(4) . . ?
C084 C03Z N00S 120.9(4) . . ?
C084 C03Z C074 120.5(4) . . ?
C02E C040 H040 119.5 . . ?
C02E C040 C041 120.9(4) . . ?
C041 C040 H040 119.5 . . ?
C03F C041 C040 121.1(4) . . ?
C03F C041 H041 119.5 . . ?
C040 C041 H041 119.5 . . ?
N013 C042 C02M 122.5(3) . . ?
N013 C042 H042 118.8 . . ?
C02M C042 H042 118.8 . . ?
C03D C043 C01F 111.9(3) . . ?
C053 C043 C01F 130.7(3) . . ?
C053 C043 C03D 117.4(3) . . ?
C01K C044 H044 121.0 . . ?
C04P C044 C01K 118.0(4) . . ?
C04P C044 H044 121.0 . . ?
N00W C045 C03C 115.3(3) . . ?
N00W C045 C05A 120.7(3) . . ?
C05A C045 C03C 123.9(3) . . ?
N00Y C046 C04M 108.4(3) . . ?
N00Y C046 C04Q 131.9(4) . . ?
C04Q C046 C04M 119.6(4) . . ?
C073 C047 N01W 119.2(4) . . ?
C073 C047 C07Z 120.8(4) . . ?
C07Z C047 N01W 119.9(4) . . ?
C02K C048 C03X 120.6(4) . . ?
C02K C048 H048 119.7 . . ?
C03X C048 H048 119.7 . . ?
N00V C049 C03U 108.6(3) . . ?
N00V C049 C057 132.3(3) . . ?
C057 C049 C03U 119.1(4) . . ?
C055 C04A N01G 120.1(3) . . ?
C055 C04A C05Z 121.5(4) . . ?
C05Z C04A N01G 118.4(4) . . ?
C07E C04B N01H 120.2(4) . . ?
C07E C04B C07R 121.2(4) . . ?
C07R C04B N01H 118.5(4) . . ?
N05L C04C C08H 176.9(6) . . ?
N00R C04D C03Q 122.8(3) . . ?
N00R C04D H04D 118.6 . . ?
C03Q C04D H04D 118.6 . . ?
C02H C04E S00B 116.1(3) . . ?
C02H C04E C034 115.1(3) . . ?
C034 C04E S00B 128.8(3) . . ?
N019 C04F C03B 108.2(3) . . ?
C06A C04F N019 131.4(3) . . ?
C06A C04F C03B 120.4(3) . . ?
N01I C04G C05O 108.0(3) . . ?
C051 C04G N01I 131.9(4) . . ?
C051 C04G C05O 119.9(4) . . ?
C02M C04H C061 121.8(3) . . ?
C04X C04H C02M 118.7(3) . . ?
C04X C04H C061 119.5(3) . . ?
C03K C04I H04I 120.7 . . ?
C03K C04I C05J 118.5(3) . . ?
C05J C04I H04I 120.7 . . ?
C038 C04J H04J 120.4 . . ?
C066 C04J C038 119.3(4) . . ?
C066 C04J H04J 120.4 . . ?
C01F C04K S00D 115.8(3) . . ?
C01F C04K C04T 115.1(3) . . ?
C04T C04K S00D 129.0(3) . . ?
O00K C04L C05V 112.9(3) . . ?
O012 C04L O00K 124.6(3) . . ?
O012 C04L C05V 122.5(3) . . ?
N01H C04M C046 106.1(3) . . ?
C06E C04M N01H 131.3(4) . . ?
C06E C04M C046 122.6(4) . . ?
C03C C04N H04N 120.3 . . ?
C05V C04N C03C 119.3(3) . . ?
C05V C04N H04N 120.3 . . ?
C02R C04O H04O 120.2 . . ?
C02R C04O C058 119.6(3) . . ?
C058 C04O H04O 120.2 . . ?
C044 C04P H04P 119.2 . . ?
C044 C04P C050 121.6(4) . . ?
C050 C04P H04P 119.2 . . ?
C046 C04Q H04Q 121.1 . . ?
C06G C04Q C046 117.9(4) . . ?
C06G C04Q H04Q 121.1 . . ?
O017 C04R C058 112.4(3) . . ?
O01C C04R O017 125.1(3) . . ?
O01C C04R C058 122.5(3) . . ?
C04V C04S S00B 125.6(3) . . ?
C04V C04S C05I 121.4(4) . . ?
C05I C04S S00B 113.1(3) . . ?
N019 C04T N01W 111.2(3) . . ?
N019 C04T C04K 116.9(3) . . ?
N01W C04T C04K 131.9(3) . . ?
C03M C04U H04U 120.5 . . ?
C065 C04U C03M 119.1(3) . . ?
C065 C04U H04U 120.5 . . ?
C04S C04V H04V 120.5 . . ?
C05K C04V C04S 119.0(4) . . ?
C05K C04V H04V 120.5 . . ?
C02W C04W H04W 120.2 . . ?
C03J C04W C02W 119.6(3) . . ?
C03J C04W H04W 120.2 . . ?
C02I C04X C04H 120.0(3) . . ?
C02I C04X H04X 120.0 . . ?
C04H C04X H04X 120.0 . . ?
N00S C04Z C03N 106.4(3) . . ?
C06D C04Z N00S 131.3(4) . . ?
C06D C04Z C03N 122.3(4) . . ?
C031 C050 C04P 120.4(4) . . ?
C031 C050 H050 119.8 . . ?
C04P C050 H050 119.8 . . ?
C04G C051 H051 121.0 . . ?
C06B C051 C04G 118.0(4) . . ?
C06B C051 H051 121.0 . . ?
C037 C052 C05U 120.6(3) . . ?
C05A C052 C037 118.8(3) . . ?
C05A C052 C05U 120.6(3) . . ?
C043 C053 H053 119.8 . . ?
C05W C053 C043 120.4(4) . . ?
C05W C053 H053 119.8 . . ?
C02Y C054 H054 119.4 . . ?
C02Y C054 C059 121.2(4) . . ?
C059 C054 H054 119.4 . . ?
C04A C055 H055 120.6 . . ?
C04A C055 C07A 118.7(4) . . ?
C07A C055 H055 120.6 . . ?
N01N C056 C023 106.3(3) . . ?
C06H C056 N01N 131.4(4) . . ?
C06H C056 C023 122.3(4) . . ?
C049 C057 H057 120.9 . . ?
C068 C057 C049 118.1(4) . . ?
C068 C057 H057 120.9 . . ?
C02Q C058 C04R 122.0(3) . . ?
C04O C058 C02Q 119.0(3) . . ?
C04O C058 C04R 118.9(3) . . ?
C032 C059 C054 120.1(4) . . ?
C032 C059 H059 120.0 . . ?
C054 C059 H059 120.0 . . ?
C045 C05A H05A 120.0 . . ?
C052 C05A C045 119.9(3) . . ?
C052 C05A H05A 120.0 . . ?
C05I C05B H05B 120.0 . . ?
C063 C05B H05B 120.0 . . ?
C063 C05B C05I 119.9(4) . . ?
O00O C05C C065 113.0(3) . . ?
O00U C05C O00O 124.4(3) . . ?
O00U C05C C065 122.6(3) . . ?
C060 C05D H05D 120.7 . . ?
C060 C05D C07G 118.5(4) . . ?
C07G C05D H05D 120.7 . . ?
C033 C05E H05E 119.7 . . ?
C06Y C05E C033 120.6(4) . . ?
C06Y C05E H05E 119.7 . . ?
N016 C05F C05P 107.6(3) . . ?
N016 C05F C06K 132.5(4) . . ?
C06K C05F C05P 119.9(4) . . ?
C05X C05G N022 120.5(4) . . ?
C06L C05G N022 117.9(4) . . ?
C06L C05G C05X 121.5(4) . . ?
C03P C05H H05H 118.8 . . ?
C03P C05H C06M 122.5(4) . . ?
C06M C05H H05H 118.8 . . ?
C04S C05I C02H 112.6(3) . . ?
C04S C05I C05B 118.2(3) . . ?
C05B C05I C02H 129.1(3) . . ?
C03Y C05J C05R 118.7(3) . . ?
C04I C05J C03Y 119.7(3) . . ?
C04I C05J C05R 121.6(3) . . ?
C04V C05K H05K 119.8 . . ?
C04V C05K C063 120.4(4) . . ?
C063 C05K H05K 119.8 . . ?
C02P C05M H05M 121.7 . . ?
C06M C05M C02P 116.7(4) . . ?
C06M C05M H05M 121.7 . . ?
C03O C05N H05N 119.0 . . ?
C03O C05N C069 122.0(4) . . ?
C069 C05N H05N 119.0 . . ?
N01G C05O C04G 106.8(3) . . ?
C06I C05O N01G 130.6(4) . . ?
C06I C05O C04G 122.5(4) . . ?
N02G C05P C05F 107.0(4) . . ?
N02G C05P C071 130.7(4) . . ?
C071 C05P C05F 122.3(4) . . ?
N02G C13 C15 120.1(5) . . ?
N02G C13 C14 119.9(5) . . ?
C15 C13 C14 120.0 . . ?
C13 C15 H15 120.0 . . ?
C17 C15 C13 120.0 . . ?
C17 C15 H15 120.0 . . ?
C15 C17 H17 120.0 . . ?
C15 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C16 C17 120.0 . . ?
C18 C16 H16 120.0 . . ?
C16 C18 H18 120.0 . . ?
C16 C18 C14 120.0 . . ?
C14 C18 H18 120.0 . . ?
C13 C14 H14 120.0 . . ?
C18 C14 C13 120.0 . . ?
C18 C14 H14 120.0 . . ?
O011 C05R O015 125.1(3) . . ?
O011 C05R C05J 123.1(3) . . ?
O015 C05R C05J 111.8(3) . . ?
C02Z C05S H05S 119.7 . . ?
C067 C05S C02Z 120.7(4) . . ?
C067 C05S H05S 119.7 . . ?
C03D C05T H05T 120.5 . . ?
C06J C05T C03D 119.0(4) . . ?
C06J C05T H05T 120.5 . . ?
O01S C05U C052 115.8(3) . . ?
O02T C05U O01S 124.5(4) . . ?
O02T C05U C052 119.7(3) . . ?
C02X C05V C04L 122.1(3) . . ?
C02X C05V C04N 119.4(3) . . ?
C04N C05V C04L 118.5(3) . . ?
C053 C05W H05W 119.7 . . ?
C053 C05W C06J 120.6(4) . . ?
C06J C05W H05W 119.7 . . ?
C05G C05X H05X 120.4 . . ?
C05G C05X C07X 119.1(4) . . ?
C07X C05X H05X 120.4 . . ?
C02V C05Y H05Y 120.8 . . ?
C06V C05Y C02V 118.4(4) . . ?
C06V C05Y H05Y 120.8 . . ?
C04A C05Z H05Z 121.1 . . ?
C06F C05Z C04A 117.8(4) . . ?
C06F C05Z H05Z 121.1 . . ?
C05D C060 N01N 120.1(4) . . ?
C05D C060 C075 121.6(4) . . ?
C075 C060 N01N 118.3(4) . . ?
O01P C061 C04H 115.1(3) . . ?
O02J C061 O01P 124.7(4) . . ?
O02J C061 C04H 120.2(3) . . ?
C05B C063 C05K 121.1(4) . . ?
C05B C063 H063 119.4 . . ?
C05K C063 H063 119.4 . . ?
C03G C064 H064 119.0 . . ?
C03G C064 C06P 121.9(4) . . ?
C06P C064 H064 119.0 . . ?
C03Q C065 C05C 121.7(3) . . ?
C04U C065 C03Q 120.0(3) . . ?
C04U C065 C05C 118.3(3) . . ?
C04J C066 H066 120.0 . . ?
C04J C066 C067 120.0(4) . . ?
C067 C066 H066 120.0 . . ?
C05S C067 C066 120.9(4) . . ?
C05S C067 H067 119.5 . . ?
C066 C067 H067 119.5 . . ?
C057 C068 H068 119.2 . . ?
C057 C068 C06Z 121.6(4) . . ?
C06Z C068 H068 119.2 . . ?
C05N C069 H069 119.5 . . ?
C06H C069 C05N 121.0(4) . . ?
C06H C069 H069 119.5 . . ?
C04F C06A H06A 121.6 . . ?
C06R C06A C04F 116.9(4) . . ?
C06R C06A H06A 121.6 . . ?
C051 C06B H06B 119.1 . . ?
C051 C06B C06T 121.7(4) . . ?
C06T C06B H06B 119.1 . . ?
C03B C06C H06C 121.6 . . ?
C07O C06C C03B 116.7(4) . . ?
C07O C06C H06C 121.6 . . ?
C04Z C06D H06D 121.4 . . ?
C06P C06D C04Z 117.2(4) . . ?
C06P C06D H06D 121.4 . . ?
C04M C06E H06E 121.9 . . ?
C06U C06E C04M 116.2(4) . . ?
C06U C06E H06E 121.9 . . ?
C05Z C06F H06F 119.0 . . ?
C07B C06F C05Z 122.1(4) . . ?
C07B C06F H06F 119.0 . . ?
C04Q C06G H06G 119.4 . . ?
C06U C06G C04Q 121.1(4) . . ?
C06U C06G H06G 119.4 . . ?
C056 C06H C069 117.1(4) . . ?
C056 C06H H06H 121.4 . . ?
C069 C06H H06H 121.4 . . ?
C05O C06I H06I 121.6 . . ?
C06T C06I C05O 116.9(4) . . ?
C06T C06I H06I 121.6 . . ?
C05T C06J C05W 120.9(4) . . ?
C05T C06J H06J 119.6 . . ?
C05W C06J H06J 119.6 . . ?
C05F C06K H06K 121.6 . . ?
C082 C06K C05F 116.9(4) . . ?
C082 C06K H06K 121.6 . . ?
C05G C06L H06L 120.8 . . ?
C05G C06L C07J 118.5(4) . . ?
C07J C06L H06L 120.8 . . ?
C05H C06M H06M 119.5 . . ?
C05M C06M C05H 120.9(4) . . ?
C05M C06M H06M 119.5 . . ?
C03U C06O H06O 121.7 . . ?
C03U C06O C06Z 116.5(4) . . ?
C06Z C06O H06O 121.7 . . ?
C064 C06P H06P 119.4 . . ?
C06D C06P C064 121.1(4) . . ?
C06D C06P H06P 119.4 . . ?
H06N C06Q H06Q 109.5 . . ?
H06N C06Q H06S 109.5 . . ?
H06Q C06Q H06S 109.5 . . ?
C072 C06Q H06N 109.5 . . ?
C072 C06Q H06Q 109.5 . . ?
C072 C06Q H06S 109.5 . . ?
C06A C06R H06R 119.0 . . ?
C06A C06R C07O 121.9(4) . . ?
C07O C06R H06R 119.0 . . ?
C06B C06T H06T 119.5 . . ?
C06I C06T C06B 121.0(4) . . ?
C06I C06T H06T 119.5 . . ?
C06E C06U C06G 122.4(4) . . ?
C06E C06U H06U 118.8 . . ?
C06G C06U H06U 118.8 . . ?
C05Y C06V H06V 119.3 . . ?
C05Y C06V C06Y 121.4(4) . . ?
C06Y C06V H06V 119.3 . . ?
N06N C06W C07Q 179.7(7) . . ?
C07J C06X H06X 119.7 . . ?
C07J C06X C07X 120.6(4) . . ?
C07X C06X H06X 119.7 . . ?
C05E C06Y C06V 119.7(5) . . ?
C05E C06Y H06Y 120.1 . . ?
C06V C06Y H06Y 120.1 . . ?
C068 C06Z H06Z 119.3 . . ?
C06O C06Z C068 121.4(4) . . ?
C06O C06Z H06Z 119.3 . . ?
C07C C070 H070 119.8 . . ?
C07C C070 C08G 120.4(4) . . ?
C08G C070 H070 119.8 . . ?
C05P C071 H071 121.4 . . ?
C07K C071 C05P 117.2(4) . . ?
C07K C071 H071 121.4 . . ?
N07V C072 C06Q 177.5(7) . . ?
C047 C073 H073 120.9 . . ?
C047 C073 C081 118.3(5) . . ?
C081 C073 H073 120.9 . . ?
C03Z C074 H074 119.8 . . ?
C03Z C074 C07C 120.4(4) . . ?
C07C C074 H074 119.8 . . ?
C060 C075 H075 120.7 . . ?
C060 C075 C078 118.7(5) . . ?
C078 C075 H075 120.7 . . ?
F026 C076 S00A 111.4(4) . . ?
F026 C076 F03R 108.6(5) . . ?
F026 C076 F04Y 108.0(5) . . ?
F03R C076 S00A 110.1(4) . . ?
F04Y C076 S00A 110.1(4) . . ?
F04Y C076 F03R 108.5(5) . . ?
C075 C078 H078 119.7 . . ?
C07N C078 C075 120.6(5) . . ?
C07N C078 H078 119.7 . . ?
F00I C079 S00E 111.2(3) . . ?
F00I C079 F01B 106.3(4) . . ?
F01B C079 S00E 110.8(3) . . ?
F01T C079 S00E 112.2(3) . . ?
F01T C079 F00I 107.6(4) . . ?
F01T C079 F01B 108.4(4) . . ?
C055 C07A H07A 119.7 . . ?
C07B C07A C055 120.6(5) . . ?
C07B C07A H07A 119.7 . . ?
C06F C07B C07A 119.3(5) . . ?
C06F C07B H07B 120.4 . . ?
C07A C07B H07B 120.4 . . ?
C070 C07C C074 119.4(5) . . ?
C070 C07C H07C 120.3 . . ?
C074 C07C H07C 120.3 . . ?
H07I C07D H07L 109.5 . . ?
H07I C07D H07M 109.5 . . ?
H07L C07D H07M 109.5 . . ?
C07I C07D H07I 109.5 . . ?
C07I C07D H07L 109.5 . . ?
C07I C07D H07M 109.5 . . ?
C04B C07E H07E 120.4 . . ?
C04B C07E C080 119.3(5) . . ?
C080 C07E H07E 120.4 . . ?
C05D C07G H07G 119.9 . . ?
C07N C07G C05D 120.2(5) . . ?
C07N C07G H07G 119.9 . . ?
N08J C07I C07D 177.8(8) . . ?
C06L C07J H07J 119.8 . . ?
C06X C07J C06L 120.3(4) . . ?
C06X C07J H07J 119.8 . . ?
C071 C07K H07K 119.5 . . ?
C071 C07K C082 121.1(5) . . ?
C082 C07K H07K 119.5 . . ?
H07P C07L H07Q 109.5 . . ?
H07P C07L H07S 109.5 . . ?
H07Q C07L H07S 109.5 . . ?
C08B C07L H07P 109.5 . . ?
C08B C07L H07Q 109.5 . . ?
C08B C07L H07S 109.5 . . ?
C0 C2 H2 120.0 . . ?
C0 C2 C24 120.0 . . ?
C24 C2 H2 120.0 . . ?
C2 C0 N01A 117.6(7) . . ?
C2 C0 C1 120.0 . . ?
C1 C0 N01A 122.1(7) . . ?
C0 C1 H1 120.0 . . ?
C4 C1 C0 120.0 . . ?
C4 C1 H1 120.0 . . ?
C1 C4 H4 120.0 . . ?
C1 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C24 C3 C4 120.0 . . ?
C24 C3 H3 120.0 . . ?
C2 C24 H24 120.0 . . ?
C3 C24 C2 120.0 . . ?
C3 C24 H24 120.0 . . ?
C078 C07N C07G 120.4(5) . . ?
C078 C07N H07N 119.8 . . ?
C07G C07N H07N 119.8 . . ?
C06C C07O C06R 121.6(4) . . ?
C06C C07O H07O 119.2 . . ?
C06R C07O H07O 119.2 . . ?
N07U C07P C08D 178.1(7) . . ?
C06W C07Q H07D 109.2 . . ?
C06W C07Q H07F 109.5 . . ?
C06W C07Q H07H 109.7 . . ?
H07D C07Q H07F 109.5 . . ?
H07D C07Q H07H 109.5 . . ?
H07F C07Q H07H 109.5 . . ?
C04B C07R H07R 120.3 . . ?
C08L C07R C04B 119.5(5) . . ?
C08L C07R H07R 120.3 . . ?
N07S C07T C08N 177.9(9) . . ?
C05X C07X H07X 120.1 . . ?
C06X C07X C05X 119.9(4) . . ?
C06X C07X H07X 120.1 . . ?
C047 C07Z H07Z 120.4 . . ?
C047 C07Z C08O 119.3(5) . . ?
C08O C07Z H07Z 120.4 . . ?
C07E C080 H080 120.1 . . ?
C08C C080 C07E 119.7(5) . . ?
C08C C080 H080 120.1 . . ?
C073 C081 H081 119.2 . . ?
C08E C081 C073 121.7(5) . . ?
C08E C081 H081 119.2 . . ?
C06K C082 H082 118.7 . . ?
C07K C082 C06K 122.6(5) . . ?
C07K C082 H082 118.7 . . ?
C03Z C084 H084 120.5 . . ?
C03Z C084 C08G 119.0(5) . . ?
C08G C084 H084 120.5 . . ?
N07F C085 C08F 178.9(7) . . ?
N088 C089 C08Q 177.6(9) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9B C9 H9A 109.5 . . ?
C9B C9 H9B 109.5 . . ?
C9B C9 H9C 109.5 . . ?
N07Y C08B C07L 178.8(7) . . ?
C080 C08C H08C 119.6 . . ?
C080 C08C C08L 120.8(5) . . ?
C08L C08C H08C 119.6 . . ?
C07P C08D H08J 109.5 . . ?
C07P C08D H08K 109.5 . . ?
C07P C08D H08M 109.5 . . ?
H08J C08D H08K 109.5 . . ?
H08J C08D H08M 109.5 . . ?
H08K C08D H08M 109.5 . . ?
C081 C08E H08E 120.3 . . ?
C081 C08E C08O 119.3(5) . . ?
C08O C08E H08E 120.3 . . ?
C085 C08F H08F 109.5 . . ?
C085 C08F H08H 109.5 . . ?
C085 C08F H08I 109.5 . . ?
H08F C08F H08H 109.5 . . ?
H08F C08F H08I 109.5 . . ?
H08H C08F H08I 109.5 . . ?
C070 C08G C084 120.3(5) . . ?
C070 C08G H08G 119.9 . . ?
C084 C08G H08G 119.9 . . ?
C04C C08H H08A 109.5 . . ?
C04C C08H H08B 109.5 . . ?
C04C C08H H08D 109.5 . . ?
H08A C08H H08B 109.5 . . ?
H08A C08H H08D 109.5 . . ?
H08B C08H H08D 109.5 . . ?
C07R C08L C08C 119.5(5) . . ?
C07R C08L H08L 120.3 . . ?
C08C C08L H08L 120.3 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C07T C08N H08N 109.5 . . ?
C07T C08N H08P 109.5 . . ?
C07T C08N H08Q 109.5 . . ?
H08N C08N H08P 109.5 . . ?
H08N C08N H08Q 109.5 . . ?
H08P C08N H08Q 109.5 . . ?
C07Z C08O H08O 119.7 . . ?
C08E C08O C07Z 120.5(6) . . ?
C08E C08O H08O 119.7 . . ?
N08V C08P C08Y 175.9(11) . . ?
C089 C08Q H08R 109.5 . . ?
C089 C08Q H08S 109.5 . . ?
C089 C08Q H08T 109.5 . . ?
H08R C08Q H08S 109.5 . . ?
H08R C08Q H08T 109.5 . . ?
H08S C08Q H08T 109.5 . . ?
N2 C20 C21 177.9(12) . . ?
H08X C08U H08Y 109.4 . . ?
H08X C08U H 109.5 . . ?
H08Y C08U H 109.4 . . ?
C22 C08U H08X 110.3 . . ?
C22 C08U H08Y 107.5 . . ?
C22 C08U H 110.6 . . ?
C08P C08Y H08U 109.5 . . ?
C08P C08Y H08V 109.5 . . ?
C08P C08Y H08W 109.5 . . ?
H08U C08Y H08V 109.5 . . ?
H08U C08Y H08W 109.5 . . ?
H08V C08Y H08W 109.5 . . ?
N4 C9B C9 179.7(13) . . ?
N4 C9B C9A 160(2) . . ?
C6 C8 H8 120.0 . . ?
C6 C8 C12 120.0 . . ?
C12 C8 H8 120.0 . . ?
C8 C6 N01A 124.0(7) . . ?
C7 C6 N01A 115.9(7) . . ?
C7 C6 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C11 120.0 . . ?
C11 C7 H7 120.0 . . ?
C7 C11 H11 120.0 . . ?
C10 C11 C7 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C10 C11 120.0 . . ?
C12 C10 H10 120.0 . . ?
C8 C12 H12 120.0 . . ?
C10 C12 C8 120.0 . . ?
C10 C12 H12 120.0 . . ?
C1B C19 N02G 120.5(5) . . ?
C1B C19 C1A 120.0 . . ?
C1A C19 N02G 119.5(5) . . ?
C19 C1B H1B 120.0 . . ?
C1D C1B C19 120.0 . . ?
C1D C1B H1B 120.0 . . ?
C1B C1D H1D 120.0 . . ?
C1C C1D C1B 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1D C1C C1E 120.0 . . ?
C1E C1C H1C 120.0 . . ?
C1C C1E H1E 120.0 . . ?
C1A C1E C1C 120.0 . . ?
C1A C1E H1E 120.0 . . ?
C19 C1A H1A 120.0 . . ?
C1E C1A C19 120.0 . . ?
C1E C1A H1A 120.0 . . ?
N0 C21B C20B 171(2) . . ?
N23 C22 C08U 175.7(14) . . ?
C21B C20B H20A 107.8 . . ?
C21B C20B H20B 112.2 . . ?
C21B C20B H20C 108.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.4 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21A C20A H20D 109.5 . . ?
C21A C20A H20E 109.5 . . ?
C21A C20A H20F 109.5 . . ?
N3 C21A C20A 170(2) . . ?
C9B C9A H9AA 109.5 . . ?
C9B C9A H9AB 109.5 . . ?
C9B C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 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
Ir01 N00H C01R N00S 177.2(2) . . . . ?
Ir01 N00H C01R C02L 0.8(4) . . . . ?
Ir01 N00H C03N C03G -0.8(6) . . . . ?
Ir01 N00H C03N C04Z -175.6(3) . . . . ?
Ir01 N00X C01Z C02Q -178.0(3) . . . . ?
Ir01 N00X C02R C02I -0.3(4) . . . . ?
Ir01 N00X C02R C04O 178.2(3) . . . . ?
Ir01 N013 C02I C02R 0.0(4) . . . . ?
Ir01 N013 C02I C04X -179.1(3) . . . . ?
Ir01 N013 C042 C02M 177.7(3) . . . . ?
Ir01 C018 C01Q C01M -179.0(3) . . . . ?
Ir01 C018 C01Q C02K -0.5(6) . . . . ?
Ir01 C018 C02L S007 179.49(16) . . . . ?
Ir01 C018 C02L C01R -0.6(4) . . . . ?
Ir01 N019 C04F C03B 174.8(3) . . . . ?
Ir01 N019 C04F C06A -8.0(7) . . . . ?
Ir01 N019 C04T N01W -176.6(2) . . . . ?
Ir01 N019 C04T C04K 2.4(4) . . . . ?
Ir01 C01F C043 C03D -173.1(3) . . . . ?
Ir01 C01F C043 C053 6.7(6) . . . . ?
Ir01 C01F C04K S00D 174.81(17) . . . . ?
Ir01 C01F C04K C04T -3.6(4) . . . . ?
Ir02 N00N C02W C03M 0.7(4) . . . . ?
Ir02 N00N C02W C04W -178.6(3) . . . . ?
Ir02 N00N C03T C02C 178.8(3) . . . . ?
Ir02 N00P C02F C02P 163.2(3) . . . . ?
Ir02 N00P C02F C03P -12.6(6) . . . . ?
Ir02 N00P C034 N01A -169.1(2) . . . . ?
Ir02 N00P C034 C04E 6.3(4) . . . . ?
Ir02 N00R C03M C02W 2.0(4) . . . . ?
Ir02 N00R C03M C04U -176.8(3) . . . . ?
Ir02 N00R C04D C03Q 178.4(3) . . . . ?
Ir02 C01E C020 C021 178.7(3) . . . . ?
Ir02 C01E C020 C032 -2.5(6) . . . . ?
Ir02 C01E C025 S008 -178.85(16) . . . . ?
Ir02 C01E C025 C03W 3.0(4) . . . . ?
Ir02 N01I C03W N01G -175.4(2) . . . . ?
Ir02 N01I C03W C025 3.5(4) . . . . ?
Ir02 N01I C04G C051 -1.9(6) . . . . ?
Ir02 N01I C04G C05O 173.3(3) . . . . ?
Ir02 C02H C04E S00B -177.70(17) . . . . ?
Ir02 C02H C04E C034 3.5(4) . . . . ?
Ir02 C02H C05I C04S 176.9(3) . . . . ?
Ir02 C02H C05I C05B -1.7(6) . . . . ?
Ir03 N00T C02D C02X 173.6(3) . . . . ?
Ir03 N00T C03C C045 2.2(4) . . . . ?
Ir03 N00T C03C C04N -174.4(3) . . . . ?
Ir03 N00W C03V C037 -176.3(3) . . . . ?
Ir03 N00W C045 C03C -0.3(4) . . . . ?
Ir03 N00W C045 C05A 178.0(3) . . . . ?
Ir03 N00Y C028 N01H -173.4(2) . . . . ?
Ir03 N00Y C028 C02A 4.5(4) . . . . ?
Ir03 N00Y C046 C04M 171.0(3) . . . . ?
Ir03 N00Y C046 C04Q -5.2(6) . . . . ?
Ir03 N016 C035 N02G 176.5(2) . . . . ?
Ir03 N016 C035 C02N -0.4(4) . . . . ?
Ir03 N016 C05F C05P -174.2(3) . . . . ?
Ir03 N016 C05F C06K 7.2(7) . . . . ?
Ir03 C01D C02N S009 -175.17(17) . . . . ?
Ir03 C01D C02N C035 0.6(4) . . . . ?
Ir03 C01D C02Z C038 174.9(3) . . . . ?
Ir03 C01D C02Z C05S -5.0(6) . . . . ?
Ir03 C01Y C02A S005 -179.92(16) . . . . ?
Ir03 C01Y C02A C028 0.3(4) . . . . ?
Ir03 C01Y C02O C01K -179.5(3) . . . . ?
Ir03 C01Y C02O C031 -1.1(6) . . . . ?
Ir04 N00L C01V N01N 179.0(2) . . . . ?
Ir04 N00L C01V C02B 0.7(4) . . . . ?
Ir04 N00L C023 C03O 6.4(6) . . . . ?
Ir04 N00L C023 C056 -176.8(3) . . . . ?
Ir04 N00M C039 C036 175.2(3) . . . . ?
Ir04 N00M C039 C03L -4.4(4) . . . . ?
Ir04 N00M C03I C03A -172.9(3) . . . . ?
Ir04 N00Q C03K C04I 173.1(3) . . . . ?
Ir04 N00Q C03L C039 6.0(4) . . . . ?
Ir04 N00Q C03L C03Y -171.9(3) . . . . ?
Ir04 N00V C03S N022 173.6(2) . . . . ?
Ir04 N00V C03S C03H -1.8(4) . . . . ?
Ir04 N00V C049 C03U -169.9(3) . . . . ?
Ir04 N00V C049 C057 11.7(7) . . . . ?
Ir04 C014 C01L C01X 176.7(3) . . . . ?
Ir04 C014 C01L C03F -3.2(6) . . . . ?
Ir04 C014 C02B S006 -177.97(16) . . . . ?
Ir04 C014 C02B C01V -1.6(4) . . . . ?
Ir04 C01U C033 C02V 174.9(3) . . . . ?
Ir04 C01U C033 C05E -1.7(7) . . . . ?
Ir04 C01U C03H S00C -176.48(17) . . . . ?
Ir04 C01U C03H C03S -2.3(4) . . . . ?
S005 C01K C02O C01Y -1.5(4) . . . . ?
S005 C01K C02O C031 179.9(3) . . . . ?
S005 C01K C044 C04P 178.5(3) . . . . ?
S006 C01X C02E C040 179.2(3) . . . . ?
S007 C01M C01Q C018 0.9(4) . . . . ?
S007 C01M C01Q C02K -177.7(3) . . . . ?
S007 C01M C02U C03X 177.7(3) . . . . ?
S008 C021 C02Y C054 177.1(3) . . . . ?
S008 C025 C03W N01G -3.6(6) . . . . ?
S008 C025 C03W N01I 177.8(3) . . . . ?
S009 C02N C035 N016 175.1(3) . . . . ?
S009 C02N C035 N02G -1.0(6) . . . . ?
S009 C038 C04J C066 -179.4(3) . . . . ?
S00B C04S C04V C05K -179.2(3) . . . . ?
S00B C04S C05I C02H -0.2(4) . . . . ?
S00B C04S C05I C05B 178.6(3) . . . . ?
S00C C02V C033 C01U -1.9(4) . . . . ?
S00C C02V C033 C05E 175.1(3) . . . . ?
S00C C02V C05Y C06V -174.3(4) . . . . ?
S00C C03H C03S N00V 176.1(3) . . . . ?
S00C C03H C03S N022 1.8(6) . . . . ?
S00D C03D C043 C01F -1.4(4) . . . . ?
S00D C03D C043 C053 178.8(3) . . . . ?
S00D C03D C05T C06J -179.3(3) . . . . ?
S00D C04K C04T N019 -177.4(3) . . . . ?
S00D C04K C04T N01W 1.4(6) . . . . ?
O00F C029 C03E C036 -25.6(5) . . . . ?
O00F C029 C03E C03A 157.0(4) . . . . ?
O00G C029 C03E C036 153.9(3) . . . . ?
O00G C029 C03E C03A -23.5(5) . . . . ?
N00H C01R C02L S007 179.8(3) . . . . ?
N00H C01R C02L C018 -0.1(5) . . . . ?
N00H C03N C04Z N00S 0.7(4) . . . . ?
N00H C03N C04Z C06D 179.1(4) . . . . ?
O00J C030 C03J C02C 4.8(5) . . . . ?
O00J C030 C03J C04W -174.1(3) . . . . ?
O00K C04L C05V C02X 0.6(5) . . . . ?
O00K C04L C05V C04N -178.3(3) . . . . ?
N00L C01V C02B S006 176.5(3) . . . . ?
N00L C01V C02B C014 0.6(5) . . . . ?
N00L C023 C03O C05N 178.3(4) . . . . ?
N00L C023 C056 N01N -1.7(4) . . . . ?
N00L C023 C056 C06H 179.2(4) . . . . ?
N00M C039 C03L N00Q -1.1(4) . . . . ?
N00M C039 C03L C03Y 176.9(3) . . . . ?
N00N C02W C03M N00R -1.8(4) . . . . ?
N00N C02W C03M C04U 177.0(3) . . . . ?
N00N C02W C04W C03J -1.1(5) . . . . ?
O00O C05C C065 C03Q -14.0(5) . . . . ?
O00O C05C C065 C04U 168.3(3) . . . . ?
N00P C02F C02P N01A 0.7(4) . . . . ?
N00P C02F C02P C05M -175.3(4) . . . . ?
N00P C02F C03P C05H 175.2(4) . . . . ?
N00P C034 C04E S00B 174.8(3) . . . . ?
N00P C034 C04E C02H -6.6(5) . . . . ?
N00Q C03K C04I C05J -0.8(6) . . . . ?
N00Q C03L C03Y C05J -2.3(5) . . . . ?
N00R C03M C04U C065 -2.1(5) . . . . ?
N00S C01R C02L S007 4.3(6) . . . . ?
N00S C01R C02L C018 -175.7(3) . . . . ?
N00S C03Z C074 C07C 179.1(4) . . . . ?
N00S C03Z C084 C08G 179.7(5) . . . . ?
N00S C04Z C06D C06P 175.7(4) . . . . ?
N00T C02D C02X C05V 0.7(5) . . . . ?
N00T C03C C045 N00W -1.3(5) . . . . ?
N00T C03C C045 C05A -179.5(3) . . . . ?
N00T C03C C04N C05V 0.3(5) . . . . ?
O00U C05C C065 C03Q 165.9(4) . . . . ?
O00U C05C C065 C04U -11.7(5) . . . . ?
N00V C049 C057 C068 180.0(4) . . . . ?
N00W C045 C05A C052 -1.9(6) . . . . ?
N00X C01Z C02Q C058 -0.3(5) . . . . ?
N00X C02R C04O C058 0.0(5) . . . . ?
N00Y C028 C02A S005 177.1(3) . . . . ?
N00Y C028 C02A C01Y -3.2(5) . . . . ?
N00Y C046 C04M N01H -1.2(4) . . . . ?
N00Y C046 C04M C06E 179.5(4) . . . . ?
N00Y C046 C04Q C06G 178.8(4) . . . . ?
O00Z C030 C03J C02C -174.2(4) . . . . ?
O00Z C030 C03J C04W 6.9(6) . . . . ?
O010 S00A C076 F026 -57.2(5) . . . . ?
O010 S00A C076 F03R 63.4(4) . . . . ?
O010 S00A C076 F04Y -177.0(4) . . . . ?
O012 C04L C05V C02X -179.5(4) . . . . ?
O012 C04L C05V C04N 1.7(5) . . . . ?
N013 C02I C02R N00X 0.2(4) . . . . ?
N013 C02I C02R C04O -178.3(3) . . . . ?
N013 C02I C04X C04H 1.7(6) . . . . ?
C014 C01L C01X S006 -0.1(4) . . . . ?
C014 C01L C01X C02E 178.0(3) . . . . ?
C014 C01L C03F C041 -179.0(3) . . . . ?
N016 C05F C05P N02G -0.8(5) . . . . ?
N016 C05F C05P C071 178.0(5) . . . . ?
N016 C05F C06K C082 -179.4(5) . . . . ?
O017 C04R C058 C02Q 12.6(5) . . . . ?
O017 C04R C058 C04O -168.1(3) . . . . ?
C018 C01Q C02K C048 -179.8(3) . . . . ?
N019 C04F C06A C06R -179.2(4) . . . . ?
N01A C02P C05M C06M -175.8(4) . . . . ?
N01A C034 C04E S00B -10.9(6) . . . . ?
N01A C034 C04E C02H 167.7(4) . . . . ?
N01A C0 C1 C4 173.0(10) . . . . ?
N01A C6 C7 C11 176.7(9) . . . . ?
O01C C04R C058 C02Q -168.1(4) . . . . ?
O01C C04R C058 C04O 11.2(6) . . . . ?
C01D C02N C035 N016 -0.1(5) . . . . ?
C01D C02N C035 N02G -176.2(4) . . . . ?
C01D C02Z C038 S009 -0.3(4) . . . . ?
C01D C02Z C038 C04J 179.4(3) . . . . ?
C01D C02Z C05S C067 -179.7(4) . . . . ?
C01E C020 C021 S008 1.1(4) . . . . ?
C01E C020 C021 C02Y 178.7(3) . . . . ?
C01E C020 C032 C059 -178.5(3) . . . . ?
C01E C025 C03W N01G 174.2(3) . . . . ?
C01E C025 C03W N01I -4.4(5) . . . . ?
C01F C043 C053 C05W -179.6(4) . . . . ?
C01F C04K C04T N019 0.7(5) . . . . ?
C01F C04K C04T N01W 179.6(4) . . . . ?
N01G C04A C055 C07A 179.1(4) . . . . ?
N01G C04A C05Z C06F 179.6(4) . . . . ?
N01G C05O C06I C06T -176.1(4) . . . . ?
N01H C028 C02A S005 -5.7(6) . . . . ?
N01H C028 C02A C01Y 174.0(3) . . . . ?
N01H C04B C07E C080 -178.9(5) . . . . ?
N01H C04B C07R C08L 177.5(5) . . . . ?
N01H C04M C06E C06U -177.5(4) . . . . ?
N01I C04G C051 C06B 176.2(4) . . . . ?
N01I C04G C05O N01G -0.3(4) . . . . ?
N01I C04G C05O C06I -177.6(3) . . . . ?
O01J S00E C079 F00I 179.3(3) . . . . ?
O01J S00E C079 F01B -62.6(4) . . . . ?
O01J S00E C079 F01T 58.8(4) . . . . ?
C01K S005 C02A C01Y -0.3(3) . . . . ?
C01K S005 C02A C028 179.4(3) . . . . ?
C01K C02O C031 C050 1.8(5) . . . . ?
C01K C044 C04P C050 0.8(6) . . . . ?
C01L C014 C02B S006 -1.0(4) . . . . ?
C01L C014 C02B C01V 175.4(3) . . . . ?
C01L C01X C02E C040 1.3(6) . . . . ?
C01L C03F C041 C040 0.6(6) . . . . ?
C01M S007 C02L C018 -0.6(3) . . . . ?
C01M S007 C02L C01R 179.5(3) . . . . ?
C01M C01Q C02K C048 -1.4(5) . . . . ?
C01M C02U C03X C048 1.7(6) . . . . ?
N01N C01V C02B S006 -1.4(6) . . . . ?
N01N C01V C02B C014 -177.3(3) . . . . ?
N01N C056 C06H C069 -176.9(4) . . . . ?
N01N C060 C075 C078 179.5(4) . . . . ?
O01O S00A C076 F026 -177.4(4) . . . . ?
O01O S00A C076 F03R -56.8(4) . . . . ?
O01O S00A C076 F04Y 62.8(5) . . . . ?
C01Q C018 C02L S007 1.2(4) . . . . ?
C01Q C018 C02L C01R -178.9(3) . . . . ?
C01Q C01M C02U C03X -2.9(6) . . . . ?
C01Q C02K C048 C03X 0.3(6) . . . . ?
C01R N00H C03N C03G 173.6(4) . . . . ?
C01R N00H C03N C04Z -1.2(4) . . . . ?
C01R N00S C03Z C074 -85.8(5) . . . . ?
C01R N00S C03Z C084 93.9(6) . . . . ?
C01R N00S C04Z C03N 0.0(4) . . . . ?
C01R N00S C04Z C06D -178.1(4) . . . . ?
C01U C033 C05E C06Y 176.1(4) . . . . ?
C01U C03H C03S N00V 2.7(5) . . . . ?
C01U C03H C03S N022 -171.6(4) . . . . ?
C01V N00L C023 C03O -176.4(4) . . . . ?
C01V N00L C023 C056 0.5(4) . . . . ?
C01V N01N C056 C023 2.3(4) . . . . ?
C01V N01N C056 C06H -178.8(4) . . . . ?
C01V N01N C060 C05D -57.8(5) . . . . ?
C01V N01N C060 C075 122.5(4) . . . . ?
N01W C03B C04F N019 0.1(4) . . . . ?
N01W C03B C04F C06A -177.4(4) . . . . ?
N01W C03B C06C C07O 178.6(5) . . . . ?
N01W C047 C073 C081 180.0(4) . . . . ?
N01W C047 C07Z C08O -179.2(5) . . . . ?
C01X S006 C02B C014 0.8(3) . . . . ?
C01X S006 C02B C01V -175.1(3) . . . . ?
C01X C01L C03F C041 1.1(5) . . . . ?
C01X C02E C040 C041 0.5(6) . . . . ?
C01Y C02O C031 C050 -176.5(4) . . . . ?
C01Z N00X C02R C02I -179.7(3) . . . . ?
C01Z N00X C02R C04O -1.2(5) . . . . ?
C01Z C02Q C058 C04O -0.9(5) . . . . ?
C01Z C02Q C058 C04R 178.4(3) . . . . ?
C020 C01E C025 S008 1.2(4) . . . . ?
C020 C01E C025 C03W -176.9(3) . . . . ?
C020 C021 C02Y C054 -0.2(6) . . . . ?
C020 C032 C059 C054 0.2(6) . . . . ?
C021 S008 C025 C01E -0.6(3) . . . . ?
C021 S008 C025 C03W 177.2(3) . . . . ?
C021 C020 C032 C059 0.3(5) . . . . ?
C021 C02Y C054 C059 0.7(6) . . . . ?
N022 C03U C049 N00V -1.2(4) . . . . ?
N022 C03U C049 C057 177.4(3) . . . . ?
N022 C03U C06O C06Z -178.4(4) . . . . ?
N022 C05G C05X C07X -179.0(4) . . . . ?
N022 C05G C06L C07J 178.5(4) . . . . ?
C023 N00L C01V N01N 1.0(4) . . . . ?
C023 N00L C01V C02B -177.3(3) . . . . ?
C023 C03O C05N C069 1.4(6) . . . . ?
C023 C056 C06H C069 1.9(6) . . . . ?
O024 S00E C079 F00I 58.5(4) . . . . ?
O024 S00E C079 F01B 176.6(3) . . . . ?
O024 S00E C079 F01T -62.1(4) . . . . ?
C025 S008 C021 C020 -0.3(3) . . . . ?
C025 S008 C021 C02Y -177.8(3) . . . . ?
C025 C01E C020 C021 -1.5(4) . . . . ?
C025 C01E C020 C032 177.4(4) . . . . ?
O027 S00A C076 F026 62.2(5) . . . . ?
O027 S00A C076 F03R -177.2(4) . . . . ?
O027 S00A C076 F04Y -57.6(5) . . . . ?
C028 N00Y C046 C04M 1.3(4) . . . . ?
C028 N00Y C046 C04Q -175.0(4) . . . . ?
C028 N01H C04B C07E 104.9(5) . . . . ?
C028 N01H C04B C07R -71.9(5) . . . . ?
C028 N01H C04M C046 0.7(4) . . . . ?
C028 N01H C04M C06E 179.9(4) . . . . ?
C02A S005 C01K C02O 1.0(3) . . . . ?
C02A S005 C01K C044 -177.2(3) . . . . ?
C02A C01Y C02O C01K 1.3(4) . . . . ?
C02A C01Y C02O C031 179.6(4) . . . . ?
C02B S006 C01X C01L -0.4(3) . . . . ?
C02B S006 C01X C02E -178.5(3) . . . . ?
C02B C014 C01L C01X 0.7(4) . . . . ?
C02B C014 C01L C03F -179.2(3) . . . . ?
C02C C03J C04W C02W 1.5(5) . . . . ?
C02D N00T C03C C045 179.2(3) . . . . ?
C02D N00T C03C C04N 2.6(5) . . . . ?
C02D C02X C05V C04L -176.6(3) . . . . ?
C02D C02X C05V C04N 2.2(5) . . . . ?
C02E C040 C041 C03F -1.4(6) . . . . ?
C02F N00P C034 N01A -1.5(4) . . . . ?
C02F N00P C034 C04E 173.9(3) . . . . ?
C02F C02P C05M C06M -0.9(6) . . . . ?
C02F C03P C05H C06M -0.7(6) . . . . ?
N02G C05P C071 C07K -179.5(6) . . . . ?
N02G C13 C15 C17 179.1(7) . . . . ?
N02G C13 C14 C18 -179.1(7) . . . . ?
N02G C19 C1B C1D 177.4(6) . . . . ?
N02G C19 C1A C1E -177.4(6) . . . . ?
C02I N013 C042 C02M 1.2(5) . . . . ?
C02I C02R C04O C058 178.4(3) . . . . ?
C02L S007 C01M C01Q -0.2(3) . . . . ?
C02L S007 C01M C02U 179.3(3) . . . . ?
C02L C018 C01Q C01M -1.3(4) . . . . ?
C02L C018 C01Q C02K 177.1(3) . . . . ?
C02M C04H C04X C02I 0.1(6) . . . . ?
C02M C04H C061 O01P -0.2(7) . . . . ?
C02M C04H C061 O02J -179.4(4) . . . . ?
C02N S009 C038 C02Z 1.0(3) . . . . ?
C02N S009 C038 C04J -178.6(4) . . . . ?
C02N C01D C02Z C038 -0.9(4) . . . . ?
C02N C01D C02Z C05S 179.2(4) . . . . ?
C02O C01K C044 C04P 0.5(6) . . . . ?
C02O C01Y C02A S005 -0.5(4) . . . . ?
C02O C01Y C02A C028 179.8(3) . . . . ?
C02O C031 C050 C04P -0.6(6) . . . . ?
C02P N01A C034 N00P 1.9(4) . . . . ?
C02P N01A C034 C04E -172.6(4) . . . . ?
C02P N01A C0 C2 -107.1(6) . . . . ?
C02P N01A C0 C1 79.7(8) . . . . ?
C02P N01A C6 C8 -106.2(7) . . . . ?
C02P N01A C6 C7 77.3(7) . . . . ?
C02P C02F C03P C05H -0.1(5) . . . . ?
C02P C05M C06M C05H 0.0(7) . . . . ?
C02R N00X C01Z C02Q 1.3(5) . . . . ?
C02R C02I C04X C04H -177.4(3) . . . . ?
C02R C04O C058 C02Q 1.0(5) . . . . ?
C02R C04O C058 C04R -178.3(3) . . . . ?
O02S S00E C079 F00I -60.4(4) . . . . ?
O02S S00E C079 F01B 57.7(4) . . . . ?
O02S S00E C079 F01T 179.0(3) . . . . ?
C02U C01M C01Q C018 -178.6(3) . . . . ?
C02U C01M C01Q C02K 2.8(5) . . . . ?
C02U C03X C048 C02K -0.4(6) . . . . ?
C02V S00C C03H C01U 1.2(3) . . . . ?
C02V S00C C03H C03S -172.1(4) . . . . ?
C02V C033 C05E C06Y -0.3(6) . . . . ?
C02V C05Y C06V C06Y -0.5(8) . . . . ?
C02W N00N C03T C02C -0.3(5) . . . . ?
C02W C03M C04U C065 179.2(3) . . . . ?
C02Y C054 C059 C032 -0.8(6) . . . . ?
C02Z C01D C02N S009 1.7(4) . . . . ?
C02Z C01D C02N C035 177.5(3) . . . . ?
C02Z C038 C04J C066 1.0(6) . . . . ?
C02Z C05S C067 C066 -0.4(7) . . . . ?
C030 C03J C04W C02W -179.7(3) . . . . ?
C032 C020 C021 S008 -177.9(3) . . . . ?
C032 C020 C021 C02Y -0.3(5) . . . . ?
C033 C01U C03H S00C -2.5(4) . . . . ?
C033 C01U C03H C03S 171.7(3) . . . . ?
C033 C02V C05Y C06V 2.8(7) . . . . ?
C033 C05E C06Y C06V 2.5(8) . . . . ?
C034 N00P C02F C02P 0.5(4) . . . . ?
C034 N00P C02F C03P -175.3(4) . . . . ?
C034 N01A C02P C02F -1.6(4) . . . . ?
C034 N01A C02P C05M 174.0(4) . . . . ?
C034 N01A C0 C2 86.5(7) . . . . ?
C034 N01A C0 C1 -86.6(8) . . . . ?
C034 N01A C6 C8 94.6(7) . . . . ?
C034 N01A C6 C7 -81.9(7) . . . . ?
C035 N016 C05F C05P 0.2(4) . . . . ?
C035 N016 C05F C06K -178.4(5) . . . . ?
C035 N02G C05P C05F 1.0(5) . . . . ?
C035 N02G C05P C071 -177.6(5) . . . . ?
C035 N02G C13 C15 -75.0(7) . . . . ?
C035 N02G C13 C14 104.1(6) . . . . ?
C035 N02G C19 C1B -52.0(6) . . . . ?
C035 N02G C19 C1A 125.4(4) . . . . ?
C036 C039 C03L N00Q 179.3(3) . . . . ?
C036 C039 C03L C03Y -2.8(5) . . . . ?
C037 C052 C05A C045 0.6(6) . . . . ?
C037 C052 C05U O01S -7.1(7) . . . . ?
C037 C052 C05U O02T 173.3(5) . . . . ?
C038 S009 C02N C01D -1.6(3) . . . . ?
C038 S009 C02N C035 -176.8(4) . . . . ?
C038 C02Z C05S C067 0.4(6) . . . . ?
C038 C04J C066 C067 -1.0(7) . . . . ?
C039 N00M C03I C03A 0.5(5) . . . . ?
C039 C036 C03E C029 -174.7(3) . . . . ?
C039 C036 C03E C03A 2.8(5) . . . . ?
C039 C03L C03Y C05J 179.9(3) . . . . ?
C03B N01W C047 C073 70.3(6) . . . . ?
C03B N01W C047 C07Z -110.6(6) . . . . ?
C03B N01W C04T N019 0.6(4) . . . . ?
C03B N01W C04T C04K -178.3(4) . . . . ?
C03B C04F C06A C06R -2.4(6) . . . . ?
C03B C06C C07O C06R 0.3(9) . . . . ?
C03C N00T C02D C02X -3.1(5) . . . . ?
C03C C045 C05A C052 176.2(3) . . . . ?
C03C C04N C05V C02X -2.7(5) . . . . ?
C03C C04N C05V C04L 176.2(3) . . . . ?
C03D S00D C04K C01F 0.3(3) . . . . ?
C03D S00D C04K C04T 178.4(4) . . . . ?
C03D C043 C053 C05W 0.1(5) . . . . ?
C03D C05T C06J C05W 1.3(7) . . . . ?
C03E C036 C039 N00M -3.0(5) . . . . ?
C03E C036 C039 C03L 176.6(3) . . . . ?
C03E C03A C03I N00M -0.6(6) . . . . ?
C03F C01L C01X S006 179.8(3) . . . . ?
C03F C01L C01X C02E -2.1(5) . . . . ?
C03G C03N C04Z N00S -174.7(3) . . . . ?
C03G C03N C04Z C06D 3.6(6) . . . . ?
C03G C064 C06P C06D 2.1(8) . . . . ?
C03H S00C C02V C033 0.5(3) . . . . ?
C03H S00C C02V C05Y 177.8(4) . . . . ?
C03H C01U C033 C02V 2.8(5) . . . . ?
C03H C01U C033 C05E -173.8(4) . . . . ?
C03I N00M C039 C036 1.3(5) . . . . ?
C03I N00M C039 C03L -178.4(3) . . . . ?
C03I C03A C03E C029 176.4(3) . . . . ?
C03I C03A C03E C036 -1.1(5) . . . . ?
C03J C02C C03T N00N 0.6(6) . . . . ?
C03K N00Q C03L C039 -178.1(3) . . . . ?
C03K N00Q C03L C03Y 3.9(5) . . . . ?
C03K C04I C05J C03Y 2.5(5) . . . . ?
C03K C04I C05J C05R -176.4(3) . . . . ?
C03L N00Q C03K C04I -2.3(5) . . . . ?
C03L C03Y C05J C04I -1.0(5) . . . . ?
C03L C03Y C05J C05R 177.9(3) . . . . ?
C03M N00R C04D C03Q -2.0(5) . . . . ?
C03M C02W C04W C03J 179.6(3) . . . . ?
C03M C04U C065 C03Q -1.0(5) . . . . ?
C03M C04U C065 C05C 176.7(3) . . . . ?
C03N N00H C01R N00S 1.2(4) . . . . ?
C03N N00H C01R C02L -175.2(3) . . . . ?
C03N C03G C064 C06P -0.7(7) . . . . ?
C03N C04Z C06D C06P -2.2(7) . . . . ?
C03O C023 C056 N01N 175.6(3) . . . . ?
C03O C023 C056 C06H -3.5(6) . . . . ?
C03O C05N C069 C06H -3.0(7) . . . . ?
C03P C02F C02P N01A 177.0(3) . . . . ?
C03P C02F C02P C05M 1.0(6) . . . . ?
C03P C05H C06M C05M 0.8(7) . . . . ?
C03S N00V C049 C03U 0.5(4) . . . . ?
C03S N00V C049 C057 -177.9(4) . . . . ?
C03S N022 C03U C049 1.4(4) . . . . ?
C03S N022 C03U C06O -178.9(5) . . . . ?
C03S N022 C05G C05X 98.7(5) . . . . ?
C03S N022 C05G C06L -79.3(5) . . . . ?
C03T N00N C02W C03M 179.8(3) . . . . ?
C03T N00N C02W C04W 0.5(5) . . . . ?
C03T C02C C03J C030 179.9(3) . . . . ?
C03T C02C C03J C04W -1.2(6) . . . . ?
C03U N022 C03S N00V -1.2(4) . . . . ?
C03U N022 C03S C03H 173.3(4) . . . . ?
C03U N022 C05G C05X -92.9(5) . . . . ?
C03U N022 C05G C06L 89.0(5) . . . . ?
C03U C049 C057 C068 1.7(6) . . . . ?
C03U C06O C06Z C068 0.4(7) . . . . ?
C03V N00W C045 C03C -176.4(3) . . . . ?
C03V N00W C045 C05A 1.9(5) . . . . ?
C03V C037 C052 C05A 0.8(6) . . . . ?
C03V C037 C052 C05U -179.7(4) . . . . ?
C03W N01G C04A C055 -56.2(5) . . . . ?
C03W N01G C04A C05Z 125.0(4) . . . . ?
C03W N01G C05O C04G -0.2(4) . . . . ?
C03W N01G C05O C06I 176.9(4) . . . . ?
C03W N01I C04G C051 -174.6(4) . . . . ?
C03W N01I C04G C05O 0.6(4) . . . . ?
C03Y C05J C05R O011 -14.2(6) . . . . ?
C03Y C05J C05R O015 164.6(3) . . . . ?
C03Z N00S C01R N00H 176.2(3) . . . . ?
C03Z N00S C01R C02L -8.1(6) . . . . ?
C03Z N00S C04Z C03N -177.0(3) . . . . ?
C03Z N00S C04Z C06D 4.9(7) . . . . ?
C03Z C074 C07C C070 1.7(8) . . . . ?
C03Z C084 C08G C070 0.7(11) . . . . ?
C042 N013 C02I C02R 176.9(3) . . . . ?
C042 N013 C02I C04X -2.3(5) . . . . ?
C042 C02M C04H C04X -1.1(6) . . . . ?
C042 C02M C04H C061 179.3(4) . . . . ?
C043 C01F C04K S00D -1.1(4) . . . . ?
C043 C01F C04K C04T -179.5(3) . . . . ?
C043 C03D C05T C06J -1.0(6) . . . . ?
C043 C053 C05W C06J 0.2(6) . . . . ?
C044 C01K C02O C01Y 176.8(3) . . . . ?
C044 C01K C02O C031 -1.8(5) . . . . ?
C044 C04P C050 C031 -0.8(7) . . . . ?
C045 N00W C03V C037 -0.5(5) . . . . ?
C045 C03C C04N C05V -176.0(3) . . . . ?
C046 N00Y C028 N01H -0.8(4) . . . . ?
C046 N00Y C028 C02A 177.0(3) . . . . ?
C046 C04M C06E C06U 1.5(7) . . . . ?
C046 C04Q C06G C06U -0.1(7) . . . . ?
C047 N01W C03B C04F 175.4(4) . . . . ?
C047 N01W C03B C06C -5.1(7) . . . . ?
C047 N01W C04T N019 -175.2(4) . . . . ?
C047 N01W C04T C04K 5.9(7) . . . . ?
C047 C073 C081 C08E -0.6(8) . . . . ?
C047 C07Z C08O C08E -1.2(10) . . . . ?
C049 N00V C03S N022 0.4(4) . . . . ?
C049 N00V C03S C03H -175.0(3) . . . . ?
C049 C03U C06O C06Z 1.2(7) . . . . ?
C049 C057 C068 C06Z -0.3(7) . . . . ?
C04A N01G C03W N01I 174.3(3) . . . . ?
C04A N01G C03W C025 -4.4(6) . . . . ?
C04A N01G C05O C04G -174.1(3) . . . . ?
C04A N01G C05O C06I 3.0(6) . . . . ?
C04A C055 C07A C07B 2.4(7) . . . . ?
C04A C05Z C06F C07B 0.3(7) . . . . ?
C04B N01H C028 N00Y 169.1(3) . . . . ?
C04B N01H C028 C02A -8.2(6) . . . . ?
C04B N01H C04M C046 -168.0(3) . . . . ?
C04B N01H C04M C06E 11.1(7) . . . . ?
C04B C07E C080 C08C 1.7(9) . . . . ?
C04B C07R C08L C08C 1.3(9) . . . . ?
C04D N00R C03M C02W -177.7(3) . . . . ?
C04D N00R C03M C04U 3.5(5) . . . . ?
C04D C03Q C065 C04U 2.5(5) . . . . ?
C04D C03Q C065 C05C -175.1(3) . . . . ?
C04E S00B C04S C04V 179.8(4) . . . . ?
C04E S00B C04S C05I 0.0(3) . . . . ?
C04E C02H C05I C04S 0.2(4) . . . . ?
C04E C02H C05I C05B -178.4(4) . . . . ?
C04F N019 C04T N01W -0.5(4) . . . . ?
C04F N019 C04T C04K 178.6(3) . . . . ?
C04F C03B C06C C07O -1.9(7) . . . . ?
C04F C06A C06R C07O 0.8(8) . . . . ?
C04G N01I C03W N01G -0.7(4) . . . . ?
C04G N01I C03W C025 178.2(3) . . . . ?
C04G C051 C06B C06T -0.3(7) . . . . ?
C04G C05O C06I C06T 0.5(6) . . . . ?
C04H C02M C042 N013 0.5(5) . . . . ?
C04I C05J C05R O011 164.7(4) . . . . ?
C04I C05J C05R O015 -16.5(5) . . . . ?
C04J C066 C067 C05S 0.7(7) . . . . ?
C04K S00D C03D C043 0.7(3) . . . . ?
C04K S00D C03D C05T 179.1(4) . . . . ?
C04K C01F C043 C03D 1.6(4) . . . . ?
C04K C01F C043 C053 -178.7(4) . . . . ?
C04M N01H C028 N00Y 0.0(4) . . . . ?
C04M N01H C028 C02A -177.3(4) . . . . ?
C04M N01H C04B C07E -88.2(5) . . . . ?
C04M N01H C04B C07R 95.0(5) . . . . ?
C04M C046 C04Q C06G 2.9(6) . . . . ?
C04M C06E C06U C06G 1.4(8) . . . . ?
C04N C03C C045 N00W 175.2(3) . . . . ?
C04N C03C C045 C05A -3.0(6) . . . . ?
C04Q C046 C04M N01H 175.5(3) . . . . ?
C04Q C046 C04M C06E -3.7(6) . . . . ?
C04Q C06G C06U C06E -2.1(8) . . . . ?
C04S S00B C04E C02H 0.1(3) . . . . ?
C04S S00B C04E C034 178.7(4) . . . . ?
C04S C04V C05K C063 0.1(6) . . . . ?
C04T N019 C04F C03B 0.2(4) . . . . ?
C04T N019 C04F C06A 177.3(4) . . . . ?
C04T N01W C03B C04F -0.4(4) . . . . ?
C04T N01W C03B C06C 179.1(5) . . . . ?
C04T N01W C047 C073 -114.7(5) . . . . ?
C04T N01W C047 C07Z 64.4(6) . . . . ?
C04V C04S C05I C02H -179.9(3) . . . . ?
C04V C04S C05I C05B -1.2(6) . . . . ?
C04V C05K C063 C05B 0.0(7) . . . . ?
C04W C02W C03M N00R 177.5(3) . . . . ?
C04W C02W C03M C04U -3.7(6) . . . . ?
C04X C02I C02R N00X 179.3(3) . . . . ?
C04X C02I C02R C04O 0.9(6) . . . . ?
C04X C04H C061 O01P -179.7(4) . . . . ?
C04X C04H C061 O02J 1.0(7) . . . . ?
C04Z N00S C01R N00H -0.8(4) . . . . ?
C04Z N00S C01R C02L 174.9(4) . . . . ?
C04Z N00S C03Z C074 90.7(5) . . . . ?
C04Z N00S C03Z C084 -89.7(6) . . . . ?
C04Z C06D C06P C064 -0.6(8) . . . . ?
C051 C04G C05O N01G 175.6(3) . . . . ?
C051 C04G C05O C06I -1.8(6) . . . . ?
C051 C06B C06T C06I -0.9(7) . . . . ?
C052 C037 C03V N00W -0.9(6) . . . . ?
C053 C05W C06J C05T -0.9(7) . . . . ?
C055 C04A C05Z C06F 0.8(6) . . . . ?
C055 C07A C07B C06F -1.3(7) . . . . ?
C056 N01N C01V N00L -2.1(4) . . . . ?
C056 N01N C01V C02B 175.9(4) . . . . ?
C056 N01N C060 C05D 118.8(4) . . . . ?
C056 N01N C060 C075 -61.0(5) . . . . ?
C056 C023 C03O C05N 1.7(5) . . . . ?
C057 C068 C06Z C06O -0.8(8) . . . . ?
C05A C052 C05U O01S 172.4(4) . . . . ?
C05A C052 C05U O02T -7.2(7) . . . . ?
C05D C060 C075 C078 -0.2(7) . . . . ?
C05D C07G C07N C078 -1.6(8) . . . . ?
C05F N016 C035 N02G 0.5(4) . . . . ?
C05F N016 C035 C02N -176.4(3) . . . . ?
C05F C05P C071 C07K 2.0(9) . . . . ?
C05F C06K C082 C07K -0.2(9) . . . . ?
C05G N022 C03S N00V 169.0(4) . . . . ?
C05G N022 C03S C03H -16.5(7) . . . . ?
C05G N022 C03U C049 -168.6(4) . . . . ?
C05G N022 C03U C06O 11.0(7) . . . . ?
C05G C05X C07X C06X 0.2(7) . . . . ?
C05G C06L C07J C06X 1.0(7) . . . . ?
C05I C02H C04E S00B -0.2(4) . . . . ?
C05I C02H C04E C034 -179.0(3) . . . . ?
C05I C04S C04V C05K 0.5(6) . . . . ?
C05I C05B C063 C05K -0.6(6) . . . . ?
C05N C069 C06H C056 1.3(7) . . . . ?
C05O N01G C03W N01I 0.5(4) . . . . ?
C05O N01G C03W C025 -178.1(4) . . . . ?
C05O N01G C04A C055 116.4(4) . . . . ?
C05O N01G C04A C05Z -62.4(5) . . . . ?
C05O C04G C051 C06B 1.6(6) . . . . ?
C05O C06I C06T C06B 0.8(7) . . . . ?
C05P N02G C035 N016 -0.9(5) . . . . ?
C05P N02G C035 C02N 175.3(4) . . . . ?
C05P N02G C13 C15 105.2(6) . . . . ?
C05P N02G C13 C14 -75.7(6) . . . . ?
C05P N02G C19 C1B 115.3(5) . . . . ?
C05P N02G C19 C1A -67.3(7) . . . . ?
C05P C05F C06K C082 2.1(7) . . . . ?
C05P C071 C07K C082 0.0(10) . . . . ?
C13 N02G C035 N016 179.2(5) . . . . ?
C13 N02G C035 C02N -4.5(8) . . . . ?
C13 N02G C05P C05F -179.1(5) . . . . ?
C13 N02G C05P C071 2.2(9) . . . . ?
C13 C15 C17 C16 0.0 . . . . ?
C15 C13 C14 C18 0.0 . . . . ?
C15 C17 C16 C18 0.0 . . . . ?
C17 C16 C18 C14 0.0 . . . . ?
C16 C18 C14 C13 0.0 . . . . ?
C14 C13 C15 C17 0.0 . . . . ?
C05S C02Z C038 S009 179.6(3) . . . . ?
C05S C02Z C038 C04J -0.7(6) . . . . ?
C05T C03D C043 C01F -179.9(3) . . . . ?
C05T C03D C043 C053 0.3(5) . . . . ?
C05U C052 C05A C045 -179.0(4) . . . . ?
C05X C05G C06L C07J 0.4(7) . . . . ?
C05Y C02V C033 C01U -179.4(4) . . . . ?
C05Y C02V C033 C05E -2.4(6) . . . . ?
C05Y C06V C06Y C05E -2.1(8) . . . . ?
C05Z C04A C055 C07A -2.1(7) . . . . ?
C05Z C06F C07B C07A 0.0(7) . . . . ?
C060 N01N C01V N00L 175.0(3) . . . . ?
C060 N01N C01V C02B -7.0(6) . . . . ?
C060 N01N C056 C023 -174.8(3) . . . . ?
C060 N01N C056 C06H 4.1(7) . . . . ?
C060 C05D C07G C07N 2.7(7) . . . . ?
C060 C075 C078 C07N 1.4(8) . . . . ?
C061 C04H C04X C02I 179.6(4) . . . . ?
C063 C05B C05I C02H 179.7(4) . . . . ?
C063 C05B C05I C04S 1.2(6) . . . . ?
C064 C03G C03N N00H -176.3(4) . . . . ?
C064 C03G C03N C04Z -2.0(6) . . . . ?
C065 C03Q C04D N00R -1.0(5) . . . . ?
C06A C06R C07O C06C 0.3(9) . . . . ?
C06C C03B C04F N019 -179.4(4) . . . . ?
C06C C03B C04F C06A 3.1(7) . . . . ?
C06K C05F C05P N02G 178.1(4) . . . . ?
C06K C05F C05P C071 -3.1(7) . . . . ?
C06L C05G C05X C07X -1.0(7) . . . . ?
C06O C03U C049 N00V 179.1(4) . . . . ?
C06O C03U C049 C057 -2.2(6) . . . . ?
C071 C07K C082 C06K -0.9(11) . . . . ?
C073 C047 C07Z C08O -0.1(9) . . . . ?
C073 C081 C08E C08O -0.6(9) . . . . ?
C074 C03Z C084 C08G -0.6(9) . . . . ?
C075 C078 C07N C07G -0.4(8) . . . . ?
C07C C070 C08G C084 0.4(10) . . . . ?
C07E C04B C07R C08L 0.8(8) . . . . ?
C07E C080 C08C C08L 0.3(10) . . . . ?
C07G C05D C060 N01N 178.5(4) . . . . ?
C07G C05D C060 C075 -1.8(7) . . . . ?
C07J C06X C07X C05X 1.2(7) . . . . ?
C2 C0 C1 C4 0.0 . . . . ?
C0 N01A C02P C02F -170.0(6) . . . . ?
C0 N01A C02P C05M 5.5(9) . . . . ?
C0 N01A C034 N00P 170.3(6) . . . . ?
C0 N01A C034 C04E -4.3(8) . . . . ?
C0 C2 C24 C3 0.0 . . . . ?
C0 C1 C4 C3 0.0 . . . . ?
C1 C4 C3 C24 0.0 . . . . ?
C4 C3 C24 C2 0.0 . . . . ?
C24 C2 C0 N01A -173.3(9) . . . . ?
C24 C2 C0 C1 0.0 . . . . ?
C07R C04B C07E C080 -2.3(8) . . . . ?
C07X C06X C07J C06L -1.8(7) . . . . ?
C07Z C047 C073 C081 0.9(7) . . . . ?
C080 C08C C08L C07R -1.8(10) . . . . ?
C081 C08E C08O C07Z 1.5(10) . . . . ?
C084 C03Z C074 C07C -0.5(8) . . . . ?
C08G C070 C07C C074 -1.6(8) . . . . ?
C8 C6 C7 C11 0.0 . . . . ?
C6 N01A C02P C02F -163.6(6) . . . . ?
C6 N01A C02P C05M 11.9(8) . . . . ?
C6 N01A C034 N00P 164.2(6) . . . . ?
C6 N01A C034 C04E -10.3(8) . . . . ?
C6 C8 C12 C10 0.0 . . . . ?
C6 C7 C11 C10 0.0 . . . . ?
C7 C11 C10 C12 0.0 . . . . ?
C11 C10 C12 C8 0.0 . . . . ?
C12 C8 C6 N01A -176.4(10) . . . . ?
C12 C8 C6 C7 0.0 . . . . ?
C19 N02G C035 N016 168.5(5) . . . . ?
C19 N02G C035 C02N -15.2(7) . . . . ?
C19 N02G C05P C05F -167.9(5) . . . . ?
C19 N02G C05P C071 13.4(9) . . . . ?
C19 C1B C1D C1C 0.0 . . . . ?
C1B C19 C1A C1E 0.0 . . . . ?
C1B C1D C1C C1E 0.0 . . . . ?
C1D C1C C1E C1A 0.0 . . . . ?
C1C C1E C1A C19 0.0 . . . . ?
C1A C19 C1B C1D 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_st314c
_database_code_depnum_ccdc_archive 'CCDC 2291036'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H35 F2 Ir N4 O4 S'
_chemical_formula_sum            'C53 H35 F2 Ir N4 O4 S'
_chemical_formula_weight         1054.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3870(9)
_cell_length_b                   22.3107(18)
_cell_length_c                   18.4099(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.871(3)
_cell_angle_gamma                90
_cell_volume                     4559.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    3.033
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8316.
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    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47812
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         1.456
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                7338
_reflns_number_total             9340
_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 V8.40A (?, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (?, 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 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.233
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9340
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.080
_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)+(0.0507P)²+9.8132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1161
_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
 C00L-H00L
 0.95 with sigma of 0.02
3. Restrained planarity
 C00L, H00L, C00Z, C00Y
 with sigma of 0.1
4.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00Q(H00Q), C37(H37), C18(H18), C28(H28), C00Y(H00Y), C23(H23),
 C2(H2), C17(H17), C21(H21), C4(H4), C32(H32), C31(H31), C30(H30), C01C(H01C),
 C5(H5), C36(H36), C29(H29), C24(H24), C34(H34), C01I(H01I), C35(H35), C15(H15),
  C01L(H01L), C01M(H01M), C16(H16), C9(H9), C13(H13), C10(H10), C12(H12),
 C11(H11)
4.b Idealised Me refined as rotating group:
 C01S(H01A,H01B,H01D)
;
_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
Ir1 Ir 0.30969(2) 0.24156(2) 0.42945(2) 0.02792(8) Uani 1 1 d . . . . .
S1 S 0.66319(19) 0.11291(9) 0.42328(14) 0.0631(6) Uani 1 1 d . . . . .
O3 O 0.4828(4) 0.19949(17) 0.4403(2) 0.0313(9) Uani 1 1 d . . . . .
O4 O 0.4009(3) 0.32503(17) 0.4455(2) 0.0292(8) Uani 1 1 d . . . . .
F005 F 0.1013(4) 0.04425(16) 0.2897(2) 0.0496(10) Uani 1 1 d . . . . .
F006 F -0.0813(3) 0.34680(18) 0.4953(2) 0.0525(10) Uani 1 1 d . . . . .
N1 N 0.3125(4) 0.2224(2) 0.5375(3) 0.0273(10) Uani 1 1 d . . . . .
N3 N 0.2880(4) 0.2632(2) 0.3194(3) 0.0312(11) Uani 1 1 d . . . . .
N2 N 0.2573(5) 0.1663(2) 0.6242(3) 0.0368(12) Uani 1 1 d . . . . .
N4 N 0.2063(5) 0.3228(2) 0.2244(3) 0.0364(12) Uani 1 1 d . . . . .
C1 C 0.2267(5) 0.1621(3) 0.4186(3) 0.0321(13) Uani 1 1 d . . . . .
O2 O 0.3919(4) 0.5963(2) 0.3811(3) 0.0497(12) Uani 1 1 d . . . . .
O1 O 0.2563(5) 0.5208(2) 0.3559(3) 0.0566(13) Uani 1 1 d . . . . .
C6 C 0.2142(5) 0.1340(3) 0.4864(3) 0.0318(13) Uani 1 1 d . . . . .
C20 C 0.1572(5) 0.2894(2) 0.4127(3) 0.0313(13) Uani 1 1 d . . . . .
C38 C 0.3471(6) 0.2515(3) 0.2619(4) 0.0369(14) Uani 1 1 d . . . . .
C00H C 0.5071(5) 0.3338(3) 0.4366(3) 0.0286(12) Uani 1 1 d . . . . .
C00I C 0.5933(5) 0.2894(3) 0.4333(3) 0.0332(13) Uani 1 1 d . . . . .
H00I H 0.670176 0.302874 0.428112 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3103(6) 0.2185(3) 0.6592(3) 0.0371(14) Uani 1 1 d . . . . .
C26 C 0.2057(5) 0.3047(3) 0.2956(3) 0.0318(13) Uani 1 1 d . . . . .
C00L C 0.8057(5) 0.2057(3) 0.4397(3) 0.0285(12) Uani 1 1 d D . . . .
C33 C 0.2970(6) 0.2894(3) 0.2028(3) 0.0368(14) Uani 1 1 d . . . . .
C7 C 0.2613(5) 0.1717(3) 0.5504(3) 0.0325(13) Uani 1 1 d . . . . .
C27 C 0.1472(5) 0.3723(3) 0.1825(3) 0.0341(13) Uani 1 1 d . . . . .
C19 C 0.3438(6) 0.2540(3) 0.6043(4) 0.0358(14) Uani 1 1 d . . . . .
C00Q C 0.4418(6) 0.4389(3) 0.4062(3) 0.0317(13) Uani 1 1 d . . . . .
H00Q H 0.361015 0.424967 0.393766 0.038 Uiso 1 1 calc R U . . .
C00R C 0.5774(6) 0.2276(3) 0.4369(3) 0.0321(13) Uani 1 1 d . . . . .
C37 C 0.4404(6) 0.2127(3) 0.2579(4) 0.0421(15) Uani 1 1 d . . . . .
H37 H 0.475808 0.187598 0.298524 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4014(6) 0.3081(3) 0.6214(3) 0.0384(15) Uani 1 1 d . . . . .
H18 H 0.427143 0.331600 0.584778 0.046 Uiso 1 1 calc R U . . .
C00U C 0.5372(5) 0.3982(3) 0.4303(3) 0.0303(13) Uani 1 1 d . . . . .
C22 C -0.0108(6) 0.3386(3) 0.4448(4) 0.0425(16) Uani 1 1 d . . . . .
C28 C 0.0728(6) 0.3627(3) 0.1140(3) 0.0377(14) Uani 1 1 d . . . . .
H28 H 0.055815 0.323063 0.095829 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1264(5) 0.3204(3) 0.3443(3) 0.0323(13) Uani 1 1 d . . . . .
C00Y C 0.8763(6) 0.1523(3) 0.4370(4) 0.0426(16) Uani 1 1 d . . . . .
H00Y H 0.961182 0.153185 0.442012 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.6832(5) 0.1892(3) 0.4345(3) 0.0322(13) Uani 1 1 d . . . . .
C23 C -0.0404(6) 0.3692(3) 0.3789(4) 0.0434(16) Uani 1 1 d . . . . .
H23 H -0.107249 0.395784 0.368512 0.052 Uiso 1 1 calc R U . . .
C2 C 0.1849(5) 0.1299(3) 0.3527(3) 0.0343(13) Uani 1 1 d . . . . .
H2 H 0.188762 0.147147 0.306104 0.041 Uiso 1 1 calc R U . . .
C013 C 0.4661(6) 0.4987(3) 0.4007(3) 0.0364(14) Uani 1 1 d . . . . .
C8 C 0.2192(7) 0.1162(3) 0.6630(4) 0.0469(17) Uani 1 1 d . . . . .
C17 C 0.4196(7) 0.3263(3) 0.6949(4) 0.0535(19) Uani 1 1 d . . . . .
H17 H 0.457626 0.363774 0.708653 0.064 Uiso 1 1 calc R U . . .
C21 C 0.0845(5) 0.2989(3) 0.4636(4) 0.0383(14) Uani 1 1 d . . . . .
H21 H 0.100187 0.278615 0.510064 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1384(6) 0.0738(3) 0.3554(3) 0.0363(14) Uani 1 1 d . . . . .
C4 C 0.1269(6) 0.0461(3) 0.4196(4) 0.0404(15) Uani 1 1 d . . . . .
H4 H 0.093282 0.007115 0.418692 0.049 Uiso 1 1 calc R U . . .
C32 C 0.1744(6) 0.4299(3) 0.2091(4) 0.0427(16) Uani 1 1 d . . . . .
H32 H 0.228844 0.436110 0.255725 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1220(6) 0.4779(3) 0.1674(4) 0.0463(17) Uani 1 1 d . . . . .
H31 H 0.135669 0.517425 0.186506 0.056 Uiso 1 1 calc R U . . .
C30 C 0.0498(7) 0.4684(3) 0.0981(4) 0.0495(18) Uani 1 1 d . . . . .
H30 H 0.017750 0.501707 0.067988 0.059 Uiso 1 1 calc R U . . .
C01C C 0.5837(6) 0.5194(3) 0.4182(3) 0.0398(15) Uani 1 1 d . . . . .
H01C H 0.599536 0.560869 0.413188 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1656(6) 0.0765(3) 0.4858(4) 0.0386(14) Uani 1 1 d . . . . .
H5 H 0.159119 0.058248 0.531365 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4791(7) 0.2122(3) 0.1927(4) 0.0508(18) Uani 1 1 d . . . . .
H36 H 0.541379 0.185259 0.187434 0.061 Uiso 1 1 calc R U . . .
C29 C 0.0232(6) 0.4109(3) 0.0719(4) 0.0465(17) Uani 1 1 d . . . . .
H29 H -0.029407 0.404745 0.024616 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0304(6) 0.3603(3) 0.3282(4) 0.0416(15) Uani 1 1 d . . . . .
H24 H 0.013516 0.381348 0.282245 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3379(7) 0.2902(3) 0.1369(4) 0.0487(17) Uani 1 1 d . . . . .
H34 H 0.305013 0.316444 0.096979 0.058 Uiso 1 1 calc R U . . .
C01I C 0.6545(6) 0.4199(3) 0.4474(4) 0.0384(14) Uani 1 1 d . . . . .
H01I H 0.719656 0.392780 0.462612 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4291(8) 0.2504(4) 0.1333(4) 0.059(2) Uani 1 1 d . . . . .
H35 H 0.459049 0.248905 0.089093 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3301(8) 0.2378(3) 0.7328(4) 0.0543(19) Uani 1 1 d . . . . .
H15 H 0.306695 0.214357 0.770268 0.065 Uiso 1 1 calc R U . . .
C01L C 0.6776(6) 0.4805(3) 0.4427(4) 0.0469(17) Uani 1 1 d . . . . .
H01L H 0.757849 0.495085 0.456356 0.056 Uiso 1 1 calc R U . . .
C01M C 0.8120(7) 0.1013(3) 0.4269(4) 0.0526(18) Uani 1 1 d . . . . .
H01M H 0.845875 0.063018 0.422242 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3852(8) 0.2925(3) 0.7486(4) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.399921 0.307258 0.798153 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2944(8) 0.0672(3) 0.6784(4) 0.0555(19) Uani 1 1 d . . . . .
H9 H 0.369105 0.066689 0.663537 0.067 Uiso 1 1 calc R U . . .
C01P C 0.3606(7) 0.5386(3) 0.3770(4) 0.0435(16) Uani 1 1 d . . . . .
C13 C 0.1186(8) 0.1189(4) 0.6884(6) 0.083(3) Uani 1 1 d . . . . .
H13 H 0.071331 0.154436 0.680801 0.100 Uiso 1 1 calc R U . . .
C10 C 0.2597(9) 0.0187(4) 0.7156(5) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.308114 -0.016346 0.724370 0.084 Uiso 1 1 calc R U . . .
C01S C 0.2913(8) 0.6379(4) 0.3614(5) 0.076(3) Uani 1 1 d . . . . .
H01A H 0.240192 0.626405 0.313228 0.114 Uiso 1 1 calc R U . . .
H01B H 0.322111 0.678586 0.357946 0.114 Uiso 1 1 calc R U . . .
H01D H 0.243806 0.636793 0.399710 0.114 Uiso 1 1 calc R U . . .
C12 C 0.0810(10) 0.0709(5) 0.7259(6) 0.089(3) Uani 1 1 d . . . . .
H12 H 0.007028 0.071704 0.741624 0.107 Uiso 1 1 calc R U . . .
C11 C 0.1570(9) 0.0221(4) 0.7388(5) 0.072(3) Uani 1 1 d . . . . .
H11 H 0.135087 -0.010859 0.765711 0.086 Uiso 1 1 calc R U . . .
H00L H 0.837(8) 0.2436(18) 0.447(3) 0.086 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O3 2.152(4) . ?
Ir1 O4 2.121(4) . ?
Ir1 N1 2.028(4) . ?
Ir1 N3 2.043(5) . ?
Ir1 C1 1.997(6) . ?
Ir1 C20 2.003(6) . ?
S1 C00Z 1.723(6) . ?
S1 C01M 1.700(8) . ?
O3 C00R 1.261(7) . ?
O4 C00H 1.272(6) . ?
F005 C3 1.360(7) . ?
F006 C22 1.369(7) . ?
N1 C7 1.319(7) . ?
N1 C19 1.394(8) . ?
N3 C38 1.400(8) . ?
N3 C26 1.320(7) . ?
N2 C14 1.401(8) . ?
N2 C7 1.374(7) . ?
N2 C8 1.444(8) . ?
N4 C26 1.375(7) . ?
N4 C33 1.401(8) . ?
N4 C27 1.426(8) . ?
C1 C6 1.432(8) . ?
C1 C2 1.398(8) . ?
O2 C01P 1.332(8) . ?
O2 C01S 1.457(9) . ?
O1 C01P 1.230(8) . ?
C6 C7 1.450(8) . ?
C6 C5 1.395(8) . ?
C20 C25 1.411(8) . ?
C20 C21 1.397(8) . ?
C38 C33 1.395(9) . ?
C38 C37 1.385(9) . ?
C00H C00I 1.405(8) . ?
C00H C00U 1.488(8) . ?
C00I H00I 0.9500 . ?
C00I C00R 1.394(8) . ?
C14 C19 1.401(9) . ?
C14 C15 1.392(9) . ?
C26 C25 1.449(8) . ?
C00L C00Y 1.445(8) . ?
C00L C00Z 1.426(8) . ?
C00L H00L 0.91(2) . ?
C33 C34 1.394(9) . ?
C27 C28 1.371(8) . ?
C27 C32 1.385(9) . ?
C19 C18 1.376(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.409(8) . ?
C00Q C013 1.370(8) . ?
C00R C00Z 1.488(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.368(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.383(9) . ?
C00U C01I 1.388(8) . ?
C22 C23 1.368(9) . ?
C22 C21 1.382(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(9) . ?
C25 C24 1.390(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C01M 1.344(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.364(8) . ?
C013 C01C 1.386(9) . ?
C013 C01P 1.482(9) . ?
C8 C9 1.379(10) . ?
C8 C13 1.332(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.368(10) . ?
C21 H21 0.9500 . ?
C3 C4 1.366(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.375(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.371(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.381(9) . ?
C01C H01C 0.9500 . ?
C01C C01L 1.373(9) . ?
C5 H5 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.404(11) . ?
C29 H29 0.9500 . ?
C24 H24 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.378(11) . ?
C01I H01I 0.9500 . ?
C01I C01L 1.384(9) . ?
C35 H35 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.373(10) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.384(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.392(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.334(12) . ?
C01S H01A 0.9800 . ?
C01S H01B 0.9800 . ?
C01S H01D 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.378(13) . ?
C11 H11 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
O4 Ir1 O3 87.70(14) . . ?
N1 Ir1 O3 90.17(16) . . ?
N1 Ir1 O4 98.51(16) . . ?
N1 Ir1 N3 173.90(18) . . ?
N3 Ir1 O3 95.81(17) . . ?
N3 Ir1 O4 82.98(17) . . ?
C1 Ir1 O3 91.46(18) . . ?
C1 Ir1 O4 177.70(19) . . ?
C1 Ir1 N1 79.3(2) . . ?
C1 Ir1 N3 99.2(2) . . ?
C1 Ir1 C20 94.7(2) . . ?
C20 Ir1 O3 172.57(18) . . ?
C20 Ir1 O4 86.25(18) . . ?
C20 Ir1 N1 95.0(2) . . ?
C20 Ir1 N3 79.2(2) . . ?
C01M S1 C00Z 92.4(3) . . ?
C00R O3 Ir1 123.6(4) . . ?
C00H O4 Ir1 124.6(4) . . ?
C7 N1 Ir1 116.5(4) . . ?
C7 N1 C19 108.2(5) . . ?
C19 N1 Ir1 134.8(4) . . ?
C38 N3 Ir1 137.2(4) . . ?
C26 N3 Ir1 114.5(4) . . ?
C26 N3 C38 107.8(5) . . ?
C14 N2 C8 124.2(5) . . ?
C7 N2 C14 106.1(5) . . ?
C7 N2 C8 129.5(5) . . ?
C26 N4 C33 105.9(5) . . ?
C26 N4 C27 129.9(5) . . ?
C33 N4 C27 123.3(5) . . ?
C6 C1 Ir1 116.0(4) . . ?
C2 C1 Ir1 127.2(5) . . ?
C2 C1 C6 116.7(6) . . ?
C01P O2 C01S 114.6(6) . . ?
C1 C6 C7 111.4(5) . . ?
C5 C6 C1 120.8(6) . . ?
C5 C6 C7 127.8(6) . . ?
C25 C20 Ir1 115.6(4) . . ?
C21 C20 Ir1 126.9(4) . . ?
C21 C20 C25 117.2(5) . . ?
C33 C38 N3 107.1(5) . . ?
C37 C38 N3 131.4(6) . . ?
C37 C38 C33 121.5(6) . . ?
O4 C00H C00I 126.1(5) . . ?
O4 C00H C00U 113.7(5) . . ?
C00I C00H C00U 120.2(5) . . ?
C00H C00I H00I 116.7 . . ?
C00R C00I C00H 126.6(5) . . ?
C00R C00I H00I 116.7 . . ?
N2 C14 C19 107.3(5) . . ?
C15 C14 N2 131.7(6) . . ?
C15 C14 C19 121.1(6) . . ?
N3 C26 N4 111.6(5) . . ?
N3 C26 C25 117.3(5) . . ?
N4 C26 C25 130.9(5) . . ?
C00Y C00L H00L 124(6) . . ?
C00Z C00L C00Y 109.1(5) . . ?
C00Z C00L H00L 127(6) . . ?
C38 C33 N4 107.5(5) . . ?
C34 C33 N4 130.6(6) . . ?
C34 C33 C38 121.9(6) . . ?
N1 C7 N2 111.5(5) . . ?
N1 C7 C6 116.7(5) . . ?
N2 C7 C6 131.7(5) . . ?
C28 C27 N4 119.8(6) . . ?
C28 C27 C32 120.9(6) . . ?
C32 C27 N4 119.0(6) . . ?
N1 C19 C14 107.0(5) . . ?
C18 C19 N1 131.3(6) . . ?
C18 C19 C14 121.6(6) . . ?
C00U C00Q H00Q 120.1 . . ?
C013 C00Q H00Q 120.1 . . ?
C013 C00Q C00U 119.7(6) . . ?
O3 C00R C00I 128.1(6) . . ?
O3 C00R C00Z 114.9(5) . . ?
C00I C00R C00Z 117.0(5) . . ?
C38 C37 H37 121.5 . . ?
C36 C37 C38 117.0(7) . . ?
C36 C37 H37 121.5 . . ?
C19 C18 H18 121.9 . . ?
C19 C18 C17 116.1(6) . . ?
C17 C18 H18 121.9 . . ?
C00Q C00U C00H 118.1(5) . . ?
C01I C00U C00H 123.0(5) . . ?
C01I C00U C00Q 118.8(5) . . ?
F006 C22 C21 117.6(6) . . ?
C23 C22 F006 118.0(6) . . ?
C23 C22 C21 124.4(6) . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.3(6) . . ?
C29 C28 H28 120.3 . . ?
C20 C25 C26 111.6(5) . . ?
C24 C25 C20 122.1(6) . . ?
C24 C25 C26 126.3(5) . . ?
C00L C00Y H00Y 122.8 . . ?
C01M C00Y C00L 114.4(6) . . ?
C01M C00Y H00Y 122.8 . . ?
C00L C00Z S1 111.4(4) . . ?
C00L C00Z C00R 129.4(5) . . ?
C00R C00Z S1 119.1(4) . . ?
C22 C23 H23 121.2 . . ?
C22 C23 C24 117.6(6) . . ?
C24 C23 H23 121.2 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C00Q C013 C01C 120.6(6) . . ?
C00Q C013 C01P 116.3(6) . . ?
C01C C013 C01P 123.1(6) . . ?
C9 C8 N2 118.3(6) . . ?
C13 C8 N2 121.0(7) . . ?
C13 C8 C9 120.5(7) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 C18 122.7(7) . . ?
C16 C17 H17 118.6 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.7(6) . . ?
C22 C21 H21 120.7 . . ?
F005 C3 C2 117.3(6) . . ?
F005 C3 C4 118.7(6) . . ?
C2 C3 C4 124.0(6) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.0(6) . . ?
C5 C4 H4 121.0 . . ?
C27 C32 H32 120.3 . . ?
C31 C32 C27 119.3(6) . . ?
C31 C32 H32 120.3 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.7(6) . . ?
C30 C31 H31 120.1 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C29 120.5(6) . . ?
C29 C30 H30 119.7 . . ?
C013 C01C H01C 119.8 . . ?
C01L C01C C013 120.4(6) . . ?
C01L C01C H01C 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C37 C36 H36 119.2 . . ?
C37 C36 C35 121.6(7) . . ?
C35 C36 H36 119.2 . . ?
C28 C29 C30 120.0(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.1(6) . . ?
C23 C24 H24 120.0 . . ?
C33 C34 H34 122.1 . . ?
C35 C34 C33 115.9(7) . . ?
C35 C34 H34 122.1 . . ?
C00U C01I H01I 119.6 . . ?
C01L C01I C00U 120.8(6) . . ?
C01L C01I H01I 119.6 . . ?
C36 C35 H35 118.9 . . ?
C34 C35 C36 122.2(7) . . ?
C34 C35 H35 118.9 . . ?
C14 C15 H15 121.7 . . ?
C16 C15 C14 116.6(6) . . ?
C16 C15 H15 121.7 . . ?
C01C C01L C01I 119.6(6) . . ?
C01C C01L H01L 120.2 . . ?
C01I C01L H01L 120.2 . . ?
S1 C01M H01M 123.7 . . ?
C00Y C01M S1 112.6(5) . . ?
C00Y C01M H01M 123.7 . . ?
C17 C16 C15 121.9(7) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(8) . . ?
C10 C9 H9 120.4 . . ?
O2 C01P C013 112.0(6) . . ?
O1 C01P O2 123.9(7) . . ?
O1 C01P C013 124.1(6) . . ?
C8 C13 H13 119.3 . . ?
C8 C13 C12 121.5(9) . . ?
C12 C13 H13 119.3 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(9) . . ?
C11 C10 H10 120.6 . . ?
O2 C01S H01A 109.5 . . ?
O2 C01S H01B 109.5 . . ?
O2 C01S H01D 109.5 . . ?
H01A C01S H01B 109.5 . . ?
H01A C01S H01D 109.5 . . ?
H01B C01S H01D 109.5 . . ?
C13 C12 H12 121.8 . . ?
C11 C12 C13 116.3(8) . . ?
C11 C12 H12 121.8 . . ?
C10 C11 C12 123.4(8) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O3 C00R C00I 6.9(8) . . . . ?
Ir1 O3 C00R C00Z -171.4(3) . . . . ?
Ir1 O4 C00H C00I -17.1(8) . . . . ?
Ir1 O4 C00H C00U 163.7(3) . . . . ?
Ir1 N1 C7 N2 -173.7(4) . . . . ?
Ir1 N1 C7 C6 3.0(7) . . . . ?
Ir1 N1 C19 C14 172.0(4) . . . . ?
Ir1 N1 C19 C18 -10.9(11) . . . . ?
Ir1 N3 C38 C33 -169.3(4) . . . . ?
Ir1 N3 C38 C37 8.8(11) . . . . ?
Ir1 N3 C26 N4 172.1(4) . . . . ?
Ir1 N3 C26 C25 -11.8(7) . . . . ?
Ir1 C1 C6 C7 2.7(6) . . . . ?
Ir1 C1 C6 C5 -175.3(4) . . . . ?
Ir1 C1 C2 C3 174.7(5) . . . . ?
Ir1 C20 C25 C26 7.4(6) . . . . ?
Ir1 C20 C25 C24 -173.1(5) . . . . ?
Ir1 C20 C21 C22 173.2(5) . . . . ?
O3 C00R C00Z S1 9.1(7) . . . . ?
O3 C00R C00Z C00L -171.5(5) . . . . ?
O4 C00H C00I C00R 2.1(10) . . . . ?
O4 C00H C00U C00Q -24.0(7) . . . . ?
O4 C00H C00U C01I 155.6(5) . . . . ?
F005 C3 C4 C5 179.6(5) . . . . ?
F006 C22 C23 C24 -179.4(6) . . . . ?
F006 C22 C21 C20 179.5(6) . . . . ?
N1 C19 C18 C17 -179.3(7) . . . . ?
N3 C38 C33 N4 -1.3(7) . . . . ?
N3 C38 C33 C34 178.4(6) . . . . ?
N3 C38 C37 C36 -179.4(6) . . . . ?
N3 C26 C25 C20 3.1(8) . . . . ?
N3 C26 C25 C24 -176.4(6) . . . . ?
N2 C14 C19 N1 -1.0(7) . . . . ?
N2 C14 C19 C18 -178.4(6) . . . . ?
N2 C14 C15 C16 -179.8(7) . . . . ?
N2 C8 C9 C10 180.0(7) . . . . ?
N2 C8 C13 C12 179.9(9) . . . . ?
N4 C26 C25 C20 178.2(6) . . . . ?
N4 C26 C25 C24 -1.2(11) . . . . ?
N4 C33 C34 C35 -179.2(7) . . . . ?
N4 C27 C28 C29 -175.3(6) . . . . ?
N4 C27 C32 C31 177.0(6) . . . . ?
C1 C6 C7 N1 -3.7(7) . . . . ?
C1 C6 C7 N2 172.2(6) . . . . ?
C1 C6 C5 C4 -1.0(9) . . . . ?
C1 C2 C3 F005 -178.8(5) . . . . ?
C1 C2 C3 C4 1.5(10) . . . . ?
C6 C1 C2 C3 -2.0(8) . . . . ?
C20 C25 C24 C23 -1.9(10) . . . . ?
C38 N3 C26 N4 -0.9(7) . . . . ?
C38 N3 C26 C25 175.1(5) . . . . ?
C38 C33 C34 C35 1.2(10) . . . . ?
C38 C37 C36 C35 1.8(10) . . . . ?
C00H C00I C00R O3 3.6(10) . . . . ?
C00H C00I C00R C00Z -178.3(6) . . . . ?
C00H C00U C01I C01L -178.2(6) . . . . ?
C00I C00H C00U C00Q 156.7(5) . . . . ?
C00I C00H C00U C01I -23.6(8) . . . . ?
C00I C00R C00Z S1 -169.4(4) . . . . ?
C00I C00R C00Z C00L 10.0(9) . . . . ?
C14 N2 C7 N1 0.3(7) . . . . ?
C14 N2 C7 C6 -175.8(6) . . . . ?
C14 N2 C8 C9 -99.1(8) . . . . ?
C14 N2 C8 C13 76.0(10) . . . . ?
C14 C19 C18 C17 -2.5(10) . . . . ?
C14 C15 C16 C17 -0.3(13) . . . . ?
C26 N3 C38 C33 1.3(7) . . . . ?
C26 N3 C38 C37 179.5(7) . . . . ?
C26 N4 C33 C38 0.7(7) . . . . ?
C26 N4 C33 C34 -178.9(7) . . . . ?
C26 N4 C27 C28 -124.8(7) . . . . ?
C26 N4 C27 C32 60.9(9) . . . . ?
C26 C25 C24 C23 177.5(6) . . . . ?
C00L C00Y C01M S1 -2.3(8) . . . . ?
C33 N4 C26 N3 0.1(7) . . . . ?
C33 N4 C26 C25 -175.2(6) . . . . ?
C33 N4 C27 C28 67.9(8) . . . . ?
C33 N4 C27 C32 -106.4(7) . . . . ?
C33 C38 C37 C36 -1.5(9) . . . . ?
C33 C34 C35 C36 -1.0(11) . . . . ?
C7 N1 C19 C14 1.1(7) . . . . ?
C7 N1 C19 C18 178.3(7) . . . . ?
C7 N2 C14 C19 0.5(7) . . . . ?
C7 N2 C14 C15 179.5(7) . . . . ?
C7 N2 C8 C9 74.1(9) . . . . ?
C7 N2 C8 C13 -110.9(9) . . . . ?
C7 C6 C5 C4 -178.6(6) . . . . ?
C27 N4 C26 N3 -168.8(6) . . . . ?
C27 N4 C26 C25 15.8(11) . . . . ?
C27 N4 C33 C38 170.6(5) . . . . ?
C27 N4 C33 C34 -9.0(10) . . . . ?
C27 C28 C29 C30 1.0(10) . . . . ?
C27 C32 C31 C30 -4.2(10) . . . . ?
C19 N1 C7 N2 -0.9(7) . . . . ?
C19 N1 C7 C6 175.8(5) . . . . ?
C19 C14 C15 C16 -0.9(11) . . . . ?
C19 C18 C17 C16 1.3(11) . . . . ?
C00Q C00U C01I C01L 1.5(9) . . . . ?
C00Q C013 C01C C01L -1.3(9) . . . . ?
C00Q C013 C01P O2 173.1(5) . . . . ?
C00Q C013 C01P O1 -7.0(10) . . . . ?
C37 C38 C33 N4 -179.6(6) . . . . ?
C37 C38 C33 C34 0.0(10) . . . . ?
C37 C36 C35 C34 -0.5(12) . . . . ?
C18 C17 C16 C15 0.1(13) . . . . ?
C00U C00H C00I C00R -178.7(5) . . . . ?
C00U C00Q C013 C01C 0.4(9) . . . . ?
C00U C00Q C013 C01P -178.3(5) . . . . ?
C00U C01I C01L C01C -2.4(10) . . . . ?
C22 C23 C24 C25 1.1(10) . . . . ?
C28 C27 C32 C31 2.8(10) . . . . ?
C25 C20 C21 C22 -1.2(9) . . . . ?
C00Y C00L C00Z S1 -2.5(6) . . . . ?
C00Y C00L C00Z C00R 178.1(6) . . . . ?
C00Z S1 C01M C00Y 0.7(6) . . . . ?
C00Z C00L C00Y C01M 3.1(8) . . . . ?
C23 C22 C21 C20 0.6(11) . . . . ?
C2 C1 C6 C7 179.8(5) . . . . ?
C2 C1 C6 C5 1.8(8) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C013 C00Q C00U C00H 179.1(5) . . . . ?
C013 C00Q C00U C01I -0.5(8) . . . . ?
C013 C01C C01L C01I 2.2(10) . . . . ?
C8 N2 C14 C19 175.0(6) . . . . ?
C8 N2 C14 C15 -6.0(12) . . . . ?
C8 N2 C7 N1 -173.8(6) . . . . ?
C8 N2 C7 C6 10.1(11) . . . . ?
C8 C9 C10 C11 -3.3(12) . . . . ?
C8 C13 C12 C11 3.6(17) . . . . ?
C21 C20 C25 C26 -177.6(5) . . . . ?
C21 C20 C25 C24 1.9(9) . . . . ?
C21 C22 C23 C24 -0.5(11) . . . . ?
C3 C4 C5 C6 0.4(9) . . . . ?
C32 C27 C28 C29 -1.2(10) . . . . ?
C32 C31 C30 C29 4.1(11) . . . . ?
C31 C30 C29 C28 -2.5(11) . . . . ?
C01C C013 C01P O2 -5.6(9) . . . . ?
C01C C013 C01P O1 174.3(6) . . . . ?
C5 C6 C7 N1 174.2(6) . . . . ?
C5 C6 C7 N2 -10.0(11) . . . . ?
C15 C14 C19 N1 179.9(6) . . . . ?
C15 C14 C19 C18 2.4(10) . . . . ?
C01M S1 C00Z C00L 1.1(5) . . . . ?
C01M S1 C00Z C00R -179.4(5) . . . . ?
C9 C8 C13 C12 -5.1(15) . . . . ?
C9 C10 C11 C12 2.0(14) . . . . ?
C01P C013 C01C C01L 177.4(6) . . . . ?
C13 C8 C9 C10 4.9(12) . . . . ?
C13 C12 C11 C10 -2.1(16) . . . . ?
C01S O2 C01P O1 2.5(10) . . . . ?
C01S O2 C01P C013 -177.6(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 0.000 0.500 0.500 221.1 56.1 ?
2 0.500 1.000 0.000 221.1 56.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_vm2
_database_code_depnum_ccdc_archive 'CCDC 2291039'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H60 Cl2 Ir2 N8 O4, C H4 O'
_chemical_formula_sum            'C81 H64 Cl2 Ir2 N8 O5'
_chemical_formula_weight         1684.70
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.4452(6)
_cell_length_b                   15.2416(4)
_cell_length_c                   23.5774(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.1450(10)
_cell_angle_gamma                90
_cell_volume                     6981.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.506
_shelx_estimated_absorpt_T_min   0.451
_exptl_absorpt_coefficient_mu    3.944
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1465 before and 0.0647 after correction. The Ratio of minimum to maximum transmission is 0.5921. 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    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.616
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_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_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                9915
_reflns_number_total             12349
_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 (?, 2016)'
_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         1.804
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         12349
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.026
_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)+(0.0474P)²+20.4334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-C42
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C42) = Uanis(O3)
4. Others
 Fixed Sof: O1(0.5) H1(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) O3(0.5)
 H3A(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), C00T(H00T), C16(H16), C14(H14), C013(H013), C6(H6),
 C2(H2), C18(H18), C17(H17), C3(H3), C01C(H01C), C30(H30), C39(H39), C23(H23),
 C01H(H01H), C10(H10), C01J(H01J), C01K(H01K), C26(H26), C01P(H01P), C01Q(H01Q),
  C34(H34), C01T(H01T), C01U(H01U), C13(H13), C36(H36), C01X(H01X), C11(H11),
 C021(H021), C31(H31), C32(H32), C38(H38), C33(H33), C027(H027), C028(H028),
 C12(H12), C37(H37), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
  C02H(H02H), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M)
5.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C5(H5A,H5B,H5C), C02N(H02A,H02B,H02I), C02P(H02N,H02O,
 H02P), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3A)
;
_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 0.45006(2) 0.30208(2) 0.81742(2) 0.02384(7) Uani 1 1 d . . . . .
Ir2 Ir 0.44222(2) 0.25609(2) 0.65833(2) 0.02837(8) Uani 1 1 d . . . . .
Cl2 Cl 0.36042(7) 0.28355(9) 0.71569(7) 0.0289(3) Uani 1 1 d . . . . .
Cl1 Cl 0.53012(7) 0.29635(9) 0.75594(6) 0.0299(3) Uani 1 1 d . . . . .
N3 N 0.4493(2) 0.4350(3) 0.8145(2) 0.0257(11) Uani 1 1 d . . . . .
N1 N 0.4532(2) 0.1702(3) 0.8330(2) 0.0262(11) Uani 1 1 d . . . . .
N7 N 0.4318(3) 0.3809(3) 0.6220(2) 0.0344(12) Uani 1 1 d . . . . .
N2 N 0.4164(2) 0.0552(3) 0.8746(2) 0.0285(11) Uani 1 1 d . . . . .
N5 N 0.4514(2) 0.1242(3) 0.6777(2) 0.0297(11) Uani 1 1 d . . . . .
N4 N 0.4945(2) 0.5638(3) 0.8543(2) 0.0298(11) Uani 1 1 d . . . . .
O00B O 0.6614(2) 0.4219(3) 1.0561(2) 0.0502(13) Uani 1 1 d . . . . .
N8 N 0.3893(3) 0.4668(3) 0.5430(2) 0.0392(13) Uani 1 1 d . . . . .
C20 C 0.4939(3) 0.0976(4) 0.8316(2) 0.0270(13) Uani 1 1 d . . . . .
N6 N 0.4931(3) -0.0056(3) 0.6638(2) 0.0339(12) Uani 1 1 d . . . . .
C21 C 0.5231(3) 0.3281(4) 0.8959(3) 0.0259(13) Uani 1 1 d . . . . .
C28 C 0.4971(3) 0.4742(4) 0.8598(3) 0.0258(13) Uani 1 1 d . . . . .
O00H O 0.2204(2) 0.2380(3) 0.9320(2) 0.0497(13) Uani 1 1 d . . . . .
C7 C 0.3620(3) 0.2080(4) 0.8730(3) 0.0293(14) Uani 1 1 d . . . . .
C1 C 0.3783(3) 0.2938(4) 0.8589(3) 0.0316(14) Uani 1 1 d . . . . .
C19 C 0.5512(3) 0.0885(4) 0.8119(3) 0.0316(14) Uani 1 1 d . . . . .
H19 H 0.569142 0.137072 0.796281 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4083(3) 0.1431(4) 0.8612(2) 0.0247(12) Uani 1 1 d . . . . .
O00M O 0.6927(3) 0.1428(4) 0.5816(3) 0.0601(14) Uani 1 1 d . . . . .
C22 C 0.5581(3) 0.2704(4) 0.9402(3) 0.0289(13) Uani 1 1 d . . . . .
H22 H 0.549786 0.209242 0.934047 0.035 Uiso 1 1 calc R U . . .
C00O C 0.4977(3) 0.0837(4) 0.6585(3) 0.0279(13) Uani 1 1 d . . . . .
C15 C 0.4708(3) 0.0250(4) 0.8566(3) 0.0298(14) Uani 1 1 d . . . . .
C40 C 0.4124(3) 0.5029(4) 0.7787(3) 0.0294(14) Uani 1 1 d . . . . .
C35 C 0.4406(3) 0.5833(4) 0.8022(3) 0.0335(14) Uani 1 1 d . . . . .
C00S C 0.3701(3) 0.2331(4) 0.5787(3) 0.0309(14) Uani 1 1 d . . . . .
C00T C 0.3548(3) 0.0644(4) 0.7138(3) 0.0269(13) Uani 1 1 d . . . . .
H00T H 0.334919 0.119272 0.718269 0.032 Uiso 1 1 calc R U . . .
C00U C 0.5398(3) 0.1354(4) 0.6334(3) 0.0333(14) Uani 1 1 d . . . . .
C00V C 0.4120(3) 0.0599(4) 0.6954(3) 0.0290(13) Uani 1 1 d . . . . .
C9 C 0.3828(3) 0.0049(4) 0.9090(3) 0.0298(14) Uani 1 1 d . . . . .
C29 C 0.5408(3) 0.6276(4) 0.8886(3) 0.0286(13) Uani 1 1 d . . . . .
O00Y O 0.2250(3) 0.2050(4) 0.4092(2) 0.0661(16) Uani 1 1 d . . . . .
C16 C 0.4999(3) -0.0579(4) 0.8602(3) 0.0370(15) Uani 1 1 d . . . . .
H16 H 0.482324 -0.106652 0.875889 0.044 Uiso 1 1 calc R U . . .
C010 C 0.3897(3) 0.3835(4) 0.5660(3) 0.0337(14) Uani 1 1 d . . . . .
C27 C 0.5387(3) 0.4184(4) 0.9071(3) 0.0260(13) Uani 1 1 d . . . . .
C14 C 0.4047(3) 0.0139(4) 0.9701(3) 0.0357(15) Uani 1 1 d . . . . .
H14 H 0.441447 0.052702 0.988912 0.043 Uiso 1 1 calc R U . . .
C013 C 0.3272(3) -0.0129(4) 0.7255(3) 0.0315(14) Uani 1 1 d . . . . .
H013 H 0.287582 -0.011209 0.738493 0.038 Uiso 1 1 calc R U . . .
C014 C 0.4391(3) -0.0224(4) 0.6871(3) 0.0314(14) Uani 1 1 d . . . . .
C6 C 0.3095(3) 0.1916(4) 0.8972(3) 0.0304(14) Uani 1 1 d . . . . .
H6 H 0.299850 0.133091 0.906024 0.036 Uiso 1 1 calc R U . . .
C016 C 0.5188(3) 0.2243(4) 0.6256(3) 0.0330(14) Uani 1 1 d . . . . .
C2 C 0.3398(3) 0.3622(4) 0.8725(3) 0.0362(15) Uani 1 1 d . . . . .
H2 H 0.349714 0.421104 0.864906 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5809(3) 0.0063(4) 0.8160(3) 0.0375(15) Uani 1 1 d . . . . .
H18 H 0.619485 -0.001761 0.802198 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5557(3) -0.0652(4) 0.8398(3) 0.0391(16) Uani 1 1 d . . . . .
H17 H 0.577742 -0.120573 0.841915 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2874(3) 0.3453(5) 0.8970(3) 0.0402(16) Uani 1 1 d . . . . .
H3 H 0.262276 0.392860 0.906113 0.048 Uiso 1 1 calc R U . . .
C01B C 0.4604(3) 0.4646(4) 0.6369(3) 0.0352(15) Uani 1 1 d . . . . .
C01C C 0.5970(3) 0.1054(5) 0.6187(3) 0.0411(16) Uani 1 1 d . . . . .
H01C H 0.610033 0.045374 0.623631 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5263(4) 0.6702(4) 0.9354(3) 0.0396(16) Uani 1 1 d . . . . .
H30 H 0.486237 0.655762 0.945697 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3572(3) 0.5010(4) 0.7255(3) 0.0464(19) Uani 1 1 d . . . . .
H39 H 0.336266 0.447286 0.708886 0.056 Uiso 1 1 calc R U . . .
C01F C 0.3535(3) 0.3050(4) 0.5404(3) 0.0338(14) Uani 1 1 d . . . . .
C23 C 0.6047(3) 0.2985(4) 0.9931(3) 0.0333(14) Uani 1 1 d . . . . .
H23 H 0.627816 0.256822 1.022414 0.040 Uiso 1 1 calc R U . . .
C01H C 0.3556(3) -0.0938(4) 0.7190(3) 0.0373(15) Uani 1 1 d . . . . .
H01H H 0.334934 -0.145931 0.727497 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3294(3) -0.0506(4) 0.8808(3) 0.0380(15) Uani 1 1 d . . . . .
H10 H 0.314766 -0.056446 0.838622 0.046 Uiso 1 1 calc R U . . .
C01J C 0.3047(3) 0.2990(5) 0.4830(3) 0.0385(16) Uani 1 1 d . . . . .
H01J H 0.293929 0.348904 0.457618 0.046 Uiso 1 1 calc R U . . .
C01K C 0.4129(3) -0.1000(4) 0.7005(3) 0.0368(15) Uani 1 1 d . . . . .
H01K H 0.433320 -0.155000 0.697068 0.044 Uiso 1 1 calc R U . . .
C01L C 0.6344(3) 0.1645(5) 0.5969(3) 0.0440(17) Uani 1 1 d . . . . .
C26 C 0.5861(3) 0.4476(4) 0.9608(3) 0.0341(15) Uani 1 1 d . . . . .
H26 H 0.595763 0.508411 0.967377 0.041 Uiso 1 1 calc R U . . .
C01N C 0.4338(4) 0.5177(4) 0.5871(3) 0.0416(16) Uani 1 1 d . . . . .
C4 C 0.2712(3) 0.2604(4) 0.9084(3) 0.0345(15) Uani 1 1 d . . . . .
C01P C 0.5059(4) 0.4971(4) 0.6882(3) 0.0457(17) Uani 1 1 d . . . . .
H01P H 0.524630 0.461247 0.722388 0.055 Uiso 1 1 calc R U . . .
C01Q C 0.3375(3) 0.1539(5) 0.5576(3) 0.0377(15) Uani 1 1 d . . . . .
H01Q H 0.348422 0.103193 0.582230 0.045 Uiso 1 1 calc R U . . .
C01R C 0.5213(3) -0.0693(4) 0.6334(3) 0.0361(15) Uani 1 1 d . . . . .
C34 C 0.5993(3) 0.6485(4) 0.8741(3) 0.0392(16) Uani 1 1 d . . . . .
H34 H 0.609105 0.619142 0.842161 0.047 Uiso 1 1 calc R U . . .
C01T C 0.5570(4) 0.2811(5) 0.6011(3) 0.0421(16) Uani 1 1 d . . . . .
H01T H 0.543498 0.340773 0.594061 0.051 Uiso 1 1 calc R U . . .
C01U C 0.6136(4) 0.2515(5) 0.5872(3) 0.0456(18) Uani 1 1 d . . . . .
H01U H 0.638834 0.290967 0.570812 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3728(4) -0.0341(5) 1.0039(3) 0.0437(17) Uani 1 1 d . . . . .
H13 H 0.387540 -0.028462 1.046123 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4174(4) 0.6630(4) 0.7756(3) 0.0468(19) Uani 1 1 d . . . . .
H36 H 0.437108 0.717122 0.792587 0.056 Uiso 1 1 calc R U . . .
C01X C 0.2902(3) 0.1478(5) 0.5020(3) 0.0436(17) Uani 1 1 d . . . . .
H01X H 0.268565 0.093057 0.488999 0.052 Uiso 1 1 calc R U . . .
C24 C 0.6181(3) 0.3875(4) 1.0037(3) 0.0347(15) Uani 1 1 d . . . . .
C01Z C 0.3529(3) 0.4958(5) 0.4833(3) 0.0406(16) Uani 1 1 d . . . . .
C11 C 0.2973(3) -0.0980(4) 0.9152(3) 0.0432(17) Uani 1 1 d . . . . .
H11 H 0.259923 -0.135943 0.896498 0.052 Uiso 1 1 calc R U . . .
C021 C 0.2925(4) 0.5427(4) 0.4743(3) 0.0444(17) Uani 1 1 d . . . . .
H021 H 0.276305 0.557000 0.506734 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5715(4) 0.7342(5) 0.9669(3) 0.0441(17) Uani 1 1 d . . . . .
H31 H 0.562463 0.763476 0.999256 0.053 Uiso 1 1 calc R U . . .
C023 C 0.2730(3) 0.2198(5) 0.4643(3) 0.0431(17) Uani 1 1 d . . . . .
C32 C 0.6286(4) 0.7553(4) 0.9517(3) 0.0419(17) Uani 1 1 d . . . . .
H32 H 0.658357 0.800270 0.972993 0.050 Uiso 1 1 calc R U . . .
C38 C 0.3346(4) 0.5799(5) 0.6985(4) 0.070(3) Uani 1 1 d . . . . .
H38 H 0.297990 0.580177 0.661931 0.084 Uiso 1 1 calc R U . . .
C33 C 0.6438(3) 0.7127(5) 0.9063(3) 0.0431(17) Uani 1 1 d . . . . .
H33 H 0.684459 0.726949 0.896881 0.052 Uiso 1 1 calc R U . . .
C027 C 0.2801(4) 0.5493(6) 0.3707(4) 0.067(2) Uani 1 1 d . . . . .
H027 H 0.254739 0.567474 0.331510 0.081 Uiso 1 1 calc R U . . .
C028 C 0.5233(4) 0.5858(5) 0.6877(4) 0.056(2) Uani 1 1 d . . . . .
H028 H 0.554716 0.610650 0.722553 0.068 Uiso 1 1 calc R U . . .
C25 C 0.6874(4) 0.3632(6) 1.1051(3) 0.056(2) Uani 1 1 d . . . . .
H25A H 0.719064 0.321368 1.095831 0.084 Uiso 1 1 calc R U . . .
H25B H 0.649023 0.331185 1.112069 0.084 Uiso 1 1 calc R U . . .
H25C H 0.711860 0.396547 1.140896 0.084 Uiso 1 1 calc R U . . .
C12 C 0.3196(4) -0.0898(4) 0.9761(3) 0.0431(17) Uani 1 1 d . . . . .
H12 H 0.298134 -0.123033 0.999378 0.052 Uiso 1 1 calc R U . . .
C37 C 0.3633(4) 0.6590(5) 0.7225(4) 0.073(3) Uani 1 1 d . . . . .
H37 H 0.345655 0.711939 0.702240 0.088 Uiso 1 1 calc R U . . .
C02C C 0.5774(4) -0.1178(5) 0.6624(4) 0.053(2) Uani 1 1 d . . . . .
H02C H 0.598114 -0.112536 0.704362 0.064 Uiso 1 1 calc R U . . .
C02D C 0.4517(4) 0.6062(5) 0.5866(4) 0.0509(19) Uani 1 1 d . . . . .
H02D H 0.433789 0.641842 0.552156 0.061 Uiso 1 1 calc R U . . .
C02E C 0.5728(5) -0.1828(6) 0.5678(5) 0.065(2) Uani 1 1 d . . . . .
H02E H 0.590422 -0.222895 0.545357 0.078 Uiso 1 1 calc R U . . .
C02F C 0.5180(5) -0.1340(6) 0.5401(4) 0.061(2) Uani 1 1 d . . . . .
H02F H 0.497209 -0.138518 0.498124 0.073 Uiso 1 1 calc R U . . .
C02G C 0.4918(4) -0.0768(5) 0.5729(3) 0.0506(19) Uani 1 1 d . . . . .
H02G H 0.452717 -0.042086 0.553215 0.061 Uiso 1 1 calc R U . . .
C02H C 0.3788(4) 0.4781(6) 0.4376(4) 0.059(2) Uani 1 1 d . . . . .
H02H H 0.421824 0.449052 0.445099 0.071 Uiso 1 1 calc R U . . .
C5 C 0.1843(4) 0.3052(6) 0.9481(4) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.159787 0.339315 0.912598 0.098 Uiso 1 1 calc R U . . .
H5B H 0.216409 0.343515 0.977110 0.098 Uiso 1 1 calc R U . . .
H5C H 0.151021 0.280463 0.965975 0.098 Uiso 1 1 calc R U . . .
C02J C 0.4964(4) 0.6386(5) 0.6382(4) 0.058(2) Uani 1 1 d . . . . .
H02J H 0.509235 0.698741 0.640151 0.070 Uiso 1 1 calc R U . . .
C02K C 0.2562(4) 0.5685(5) 0.4163(4) 0.056(2) Uani 1 1 d . . . . .
H02K H 0.214256 0.599827 0.408998 0.068 Uiso 1 1 calc R U . . .
C02L C 0.6045(4) -0.1761(6) 0.6290(5) 0.069(3) Uani 1 1 d . . . . .
H02L H 0.643924 -0.210523 0.648163 0.083 Uiso 1 1 calc R U . . .
C02M C 0.3412(5) 0.5034(7) 0.3799(4) 0.072(3) Uani 1 1 d . . . . .
H02M H 0.357164 0.489417 0.347184 0.086 Uiso 1 1 calc R U . . .
C02N C 0.7112(5) 0.0538(6) 0.5847(5) 0.083(3) Uani 1 1 d . . . . .
H02A H 0.673159 0.019555 0.558407 0.124 Uiso 1 1 calc R U . . .
H02B H 0.721074 0.032991 0.625870 0.124 Uiso 1 1 calc R U . . .
H02I H 0.752205 0.046576 0.572052 0.124 Uiso 1 1 calc R U . . .
C02P C 0.1998(5) 0.2745(7) 0.3746(4) 0.080(3) Uani 1 1 d . . . . .
H02N H 0.161454 0.255943 0.340089 0.120 Uiso 1 1 calc R U . . .
H02O H 0.236057 0.300444 0.360821 0.120 Uiso 1 1 calc R U . . .
H02P H 0.183495 0.318150 0.397618 0.120 Uiso 1 1 calc R U . . .
O1 O 0.6711(5) 0.3642(8) 0.7408(5) 0.057(3) Uani 0.5 1 d . . P . .
H1 H 0.707073 0.335871 0.743176 0.086 Uiso 0.5 1 calc R U P . .
C41 C 0.6855(7) 0.4279(9) 0.7863(6) 0.048(4) Uani 0.5 1 d . . P . .
H41A H 0.669946 0.485520 0.768851 0.072 Uiso 0.5 1 calc R U P . .
H41B H 0.735218 0.429720 0.806800 0.072 Uiso 0.5 1 calc R U P . .
H41C H 0.661451 0.412840 0.815041 0.072 Uiso 0.5 1 calc R U P . .
O3 O 0.7142(7) -0.2225(10) 0.7724(6) 0.092(4) Uani 0.5 1 d D . P . .
H3A H 0.725923 -0.193784 0.746799 0.137 Uiso 0.5 1 calc R U P . .
C42 C 0.7253(10) -0.3137(11) 0.7654(9) 0.092(4) Uani 0.5 1 d D . P . .
H42A H 0.682452 -0.340643 0.740456 0.137 Uiso 0.5 1 calc R U P . .
H42B H 0.739780 -0.342110 0.804667 0.137 Uiso 0.5 1 calc R U P . .
H42C H 0.761191 -0.321036 0.746339 0.137 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl2 2.5405(14) . ?
Ir1 Cl1 2.5032(15) . ?
Ir1 N3 2.027(5) . ?
Ir1 N1 2.042(5) . ?
Ir1 C21 2.022(6) . ?
Ir1 C1 2.003(6) . ?
Ir2 Cl2 2.4919(15) . ?
Ir2 Cl1 2.5153(14) . ?
Ir2 N7 2.070(5) . ?
Ir2 N5 2.057(5) . ?
Ir2 C00S 2.024(6) . ?
Ir2 C016 2.009(6) . ?
N3 C28 1.342(7) . ?
N3 C40 1.400(7) . ?
N1 C20 1.391(7) . ?
N1 C8 1.352(7) . ?
N7 C010 1.335(8) . ?
N7 C01B 1.401(8) . ?
N2 C8 1.375(7) . ?
N2 C15 1.388(8) . ?
N2 C9 1.436(7) . ?
N5 C00O 1.323(7) . ?
N5 C00V 1.410(7) . ?
N4 C28 1.371(7) . ?
N4 C35 1.403(7) . ?
N4 C29 1.421(7) . ?
O00B C24 1.381(7) . ?
O00B C25 1.426(8) . ?
N8 C010 1.379(8) . ?
N8 C01N 1.385(9) . ?
N8 C01Z 1.442(8) . ?
C20 C19 1.394(8) . ?
C20 C15 1.404(8) . ?
N6 C00O 1.371(7) . ?
N6 C014 1.402(8) . ?
N6 C01R 1.430(8) . ?
C21 C22 1.383(8) . ?
C21 C27 1.419(8) . ?
C28 C27 1.449(8) . ?
O00H C4 1.368(8) . ?
O00H C5 1.383(9) . ?
C7 C1 1.415(8) . ?
C7 C8 1.454(8) . ?
C7 C6 1.386(9) . ?
C1 C2 1.403(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(8) . ?
O00M C01L 1.389(8) . ?
O00M C02N 1.405(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(8) . ?
C00O C00U 1.427(8) . ?
C15 C16 1.387(8) . ?
C40 C35 1.393(8) . ?
C40 C39 1.401(8) . ?
C35 C36 1.382(9) . ?
C00S C01F 1.393(9) . ?
C00S C01Q 1.394(9) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.371(8) . ?
C00T C013 1.372(8) . ?
C00U C016 1.416(9) . ?
C00U C01C 1.397(9) . ?
C00V C014 1.410(8) . ?
C9 C14 1.375(8) . ?
C9 C10 1.376(8) . ?
C29 C30 1.388(9) . ?
C29 C34 1.380(9) . ?
O00Y C023 1.382(8) . ?
O00Y C02P 1.338(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(9) . ?
C010 C01F 1.437(9) . ?
C27 C26 1.407(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.387(9) . ?
C013 H013 0.9500 . ?
C013 C01H 1.392(9) . ?
C014 C01K 1.375(9) . ?
C6 H6 0.9500 . ?
C6 C4 1.383(9) . ?
C016 C01T 1.404(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.396(9) . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.382(9) . ?
C01B C01N 1.389(9) . ?
C01B C01P 1.369(9) . ?
C01C H01C 0.9500 . ?
C01C C01L 1.380(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(9) . ?
C39 H39 0.9500 . ?
C39 C38 1.371(9) . ?
C01F C01J 1.413(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(9) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.376(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(9) . ?
C01J H01J 0.9500 . ?
C01J C023 1.377(10) . ?
C01K H01K 0.9500 . ?
C01L C01U 1.389(10) . ?
C26 H26 0.9500 . ?
C26 C24 1.369(8) . ?
C01N C02D 1.399(10) . ?
C01P H01P 0.9500 . ?
C01P C028 1.400(10) . ?
C01Q H01Q 0.9500 . ?
C01Q C01X 1.368(9) . ?
C01R C02C 1.358(9) . ?
C01R C02G 1.371(10) . ?
C34 H34 0.9500 . ?
C34 C33 1.390(9) . ?
C01T H01T 0.9500 . ?
C01T C01U 1.373(10) . ?
C01U H01U 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.374(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(10) . ?
C01X H01X 0.9500 . ?
C01X C023 1.386(10) . ?
C01Z C021 1.383(9) . ?
C01Z C02H 1.369(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(10) . ?
C021 H021 0.9500 . ?
C021 C02K 1.392(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.363(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(10) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(10) . ?
C33 H33 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02K 1.345(12) . ?
C027 C02M 1.389(12) . ?
C028 H028 0.9500 . ?
C028 C02J 1.382(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12 0.9500 . ?
C37 H37 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02L 1.409(11) . ?
C02D H02D 0.9500 . ?
C02D C02J 1.367(11) . ?
C02E H02E 0.9500 . ?
C02E C02F 1.335(12) . ?
C02E C02L 1.389(13) . ?
C02F H02F 0.9500 . ?
C02F C02G 1.379(11) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02H C02M 1.393(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02N H02A 0.9800 . ?
C02N H02B 0.9800 . ?
C02N H02I 0.9800 . ?
C02P H02N 0.9800 . ?
C02P H02O 0.9800 . ?
C02P H02P 0.9800 . ?
O1 H1 0.8400 . ?
O1 C41 1.408(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O3 H3A 0.8400 . ?
O3 C42 1.426(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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 Cl2 81.89(5) . . ?
N3 Ir1 Cl2 94.80(13) . . ?
N3 Ir1 Cl1 90.83(14) . . ?
N3 Ir1 N1 171.87(19) . . ?
N1 Ir1 Cl2 91.93(13) . . ?
N1 Ir1 Cl1 94.64(13) . . ?
C21 Ir1 Cl2 174.65(16) . . ?
C21 Ir1 Cl1 96.12(16) . . ?
C21 Ir1 N3 80.2(2) . . ?
C21 Ir1 N1 93.2(2) . . ?
C1 Ir1 Cl2 91.78(17) . . ?
C1 Ir1 Cl1 171.97(18) . . ?
C1 Ir1 N3 94.6(2) . . ?
C1 Ir1 N1 80.6(2) . . ?
C1 Ir1 C21 90.6(2) . . ?
Cl2 Ir2 Cl1 82.62(5) . . ?
N7 Ir2 Cl2 94.04(15) . . ?
N7 Ir2 Cl1 96.09(14) . . ?
N5 Ir2 Cl2 94.21(14) . . ?
N5 Ir2 Cl1 92.61(14) . . ?
N5 Ir2 N7 168.7(2) . . ?
C00S Ir2 Cl2 96.55(17) . . ?
C00S Ir2 Cl1 175.84(18) . . ?
C00S Ir2 N7 79.9(2) . . ?
C00S Ir2 N5 91.5(2) . . ?
C016 Ir2 Cl2 169.82(19) . . ?
C016 Ir2 Cl1 89.42(18) . . ?
C016 Ir2 N7 93.1(2) . . ?
C016 Ir2 N5 79.8(2) . . ?
C016 Ir2 C00S 91.8(2) . . ?
Ir2 Cl2 Ir1 97.03(5) . . ?
Ir1 Cl1 Ir2 97.39(5) . . ?
C28 N3 Ir1 115.0(4) . . ?
C28 N3 C40 105.9(5) . . ?
C40 N3 Ir1 139.2(4) . . ?
C20 N1 Ir1 139.8(4) . . ?
C8 N1 Ir1 113.6(4) . . ?
C8 N1 C20 105.8(5) . . ?
C010 N7 Ir2 112.9(4) . . ?
C010 N7 C01B 108.1(5) . . ?
C01B N7 Ir2 138.8(4) . . ?
C8 N2 C15 107.6(5) . . ?
C8 N2 C9 127.3(5) . . ?
C15 N2 C9 124.4(5) . . ?
C00O N5 Ir2 113.9(4) . . ?
C00O N5 C00V 108.1(5) . . ?
C00V N5 Ir2 136.4(4) . . ?
C28 N4 C35 106.8(5) . . ?
C28 N4 C29 129.0(5) . . ?
C35 N4 C29 123.8(5) . . ?
C24 O00B C25 117.4(5) . . ?
C010 N8 C01N 107.4(5) . . ?
C010 N8 C01Z 127.1(6) . . ?
C01N N8 C01Z 125.4(6) . . ?
N1 C20 C19 131.2(5) . . ?
N1 C20 C15 109.5(5) . . ?
C19 C20 C15 119.3(5) . . ?
C00O N6 C014 107.5(5) . . ?
C00O N6 C01R 125.4(5) . . ?
C014 N6 C01R 124.1(5) . . ?
C22 C21 Ir1 128.8(4) . . ?
C22 C21 C27 116.3(5) . . ?
C27 C21 Ir1 114.8(4) . . ?
N3 C28 N4 111.8(5) . . ?
N3 C28 C27 117.3(5) . . ?
N4 C28 C27 130.8(5) . . ?
C4 O00H C5 117.7(6) . . ?
C1 C7 C8 111.5(5) . . ?
C6 C7 C1 122.2(6) . . ?
C6 C7 C8 126.2(5) . . ?
C7 C1 Ir1 115.8(5) . . ?
C2 C1 Ir1 127.8(5) . . ?
C2 C1 C7 116.2(6) . . ?
C20 C19 H19 121.2 . . ?
C18 C19 C20 117.6(6) . . ?
C18 C19 H19 121.2 . . ?
N1 C8 N2 111.0(5) . . ?
N1 C8 C7 117.9(5) . . ?
N2 C8 C7 131.0(5) . . ?
C01L O00M C02N 117.0(6) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.2(6) . . ?
C23 C22 H22 118.9 . . ?
N5 C00O N6 110.9(5) . . ?
N5 C00O C00U 118.2(5) . . ?
N6 C00O C00U 130.8(6) . . ?
N2 C15 C20 105.8(5) . . ?
C16 C15 N2 130.8(6) . . ?
C16 C15 C20 123.3(6) . . ?
N3 C40 C39 131.1(5) . . ?
C35 C40 N3 109.3(5) . . ?
C35 C40 C39 119.6(5) . . ?
C40 C35 N4 106.2(5) . . ?
C36 C35 N4 130.4(6) . . ?
C36 C35 C40 123.4(6) . . ?
C01F C00S Ir2 115.1(4) . . ?
C01F C00S C01Q 117.3(6) . . ?
C01Q C00S Ir2 127.6(5) . . ?
C00V C00T H00T 121.1 . . ?
C00V C00T C013 117.9(6) . . ?
C013 C00T H00T 121.1 . . ?
C016 C00U C00O 112.7(5) . . ?
C01C C00U C00O 125.6(6) . . ?
C01C C00U C016 121.6(6) . . ?
N5 C00V C014 107.0(5) . . ?
C00T C00V N5 132.9(5) . . ?
C00T C00V C014 119.9(5) . . ?
C14 C9 N2 118.7(5) . . ?
C14 C9 C10 121.2(6) . . ?
C10 C9 N2 120.2(6) . . ?
C30 C29 N4 120.2(6) . . ?
C34 C29 N4 119.4(6) . . ?
C34 C29 C30 120.3(6) . . ?
C02P O00Y C023 118.0(7) . . ?
C15 C16 H16 121.9 . . ?
C17 C16 C15 116.1(6) . . ?
C17 C16 H16 121.9 . . ?
N7 C010 N8 109.8(6) . . ?
N7 C010 C01F 118.6(6) . . ?
N8 C010 C01F 131.6(6) . . ?
C21 C27 C28 112.5(5) . . ?
C26 C27 C21 121.8(5) . . ?
C26 C27 C28 125.6(5) . . ?
C9 C14 H14 120.3 . . ?
C9 C14 C13 119.4(6) . . ?
C13 C14 H14 120.3 . . ?
C00T C013 H013 119.1 . . ?
C00T C013 C01H 121.7(6) . . ?
C01H C013 H013 119.1 . . ?
N6 C014 C00V 106.4(5) . . ?
C01K C014 N6 131.2(6) . . ?
C01K C014 C00V 122.5(6) . . ?
C7 C6 H6 120.0 . . ?
C4 C6 C7 119.9(6) . . ?
C4 C6 H6 120.0 . . ?
C00U C016 Ir2 114.9(4) . . ?
C01T C016 Ir2 127.5(5) . . ?
C01T C016 C00U 117.3(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(6) . . ?
C3 C2 H2 119.4 . . ?
C19 C18 H18 119.1 . . ?
C19 C18 C17 121.8(6) . . ?
C17 C18 H18 119.1 . . ?
C16 C17 C18 121.8(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5 . . ?
C01N C01B N7 107.2(6) . . ?
C01P C01B N7 131.7(6) . . ?
C01P C01B C01N 121.1(6) . . ?
C00U C01C H01C 120.6 . . ?
C01L C01C C00U 118.8(6) . . ?
C01L C01C H01C 120.6 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.8(6) . . ?
C31 C30 H30 120.6 . . ?
C40 C39 H39 121.4 . . ?
C38 C39 C40 117.2(6) . . ?
C38 C39 H39 121.4 . . ?
C00S C01F C010 113.2(5) . . ?
C00S C01F C01J 121.8(6) . . ?
C01J C01F C010 125.0(6) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(6) . . ?
C24 C23 H23 119.8 . . ?
C013 C01H H01H 119.2 . . ?
C01K C01H C013 121.5(6) . . ?
C01K C01H H01H 119.2 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(6) . . ?
C11 C10 H10 120.5 . . ?
C01F C01J H01J 120.5 . . ?
C023 C01J C01F 119.0(6) . . ?
C023 C01J H01J 120.5 . . ?
C014 C01K C01H 116.4(6) . . ?
C014 C01K H01K 121.8 . . ?
C01H C01K H01K 121.8 . . ?
C01C C01L O00M 124.1(7) . . ?
C01C C01L C01U 120.5(6) . . ?
C01U C01L O00M 115.4(6) . . ?
C27 C26 H26 120.3 . . ?
C24 C26 C27 119.3(6) . . ?
C24 C26 H26 120.3 . . ?
N8 C01N C01B 107.5(6) . . ?
N8 C01N C02D 130.2(6) . . ?
C01B C01N C02D 122.3(7) . . ?
O00H C4 C6 115.8(6) . . ?
O00H C4 C3 124.8(6) . . ?
C3 C4 C6 119.3(6) . . ?
C01B C01P H01P 121.7 . . ?
C01B C01P C028 116.5(7) . . ?
C028 C01P H01P 121.7 . . ?
C00S C01Q H01Q 119.4 . . ?
C01X C01Q C00S 121.1(7) . . ?
C01X C01Q H01Q 119.4 . . ?
C02C C01R N6 121.8(6) . . ?
C02C C01R C02G 120.5(7) . . ?
C02G C01R N6 117.6(6) . . ?
C29 C34 H34 120.1 . . ?
C29 C34 C33 119.8(6) . . ?
C33 C34 H34 120.1 . . ?
C016 C01T H01T 119.6 . . ?
C01U C01T C016 120.9(7) . . ?
C01U C01T H01T 119.6 . . ?
C01L C01U H01U 119.6 . . ?
C01T C01U C01L 120.8(6) . . ?
C01T C01U H01U 119.6 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.7(6) . . ?
C12 C13 H13 120.1 . . ?
C35 C36 H36 122.1 . . ?
C35 C36 C37 115.8(6) . . ?
C37 C36 H36 122.1 . . ?
C01Q C01X H01X 119.2 . . ?
C01Q C01X C023 121.6(7) . . ?
C023 C01X H01X 119.2 . . ?
O00B C24 C23 124.5(6) . . ?
C26 C24 O00B 115.6(6) . . ?
C26 C24 C23 119.9(6) . . ?
C021 C01Z N8 118.3(6) . . ?
C02H C01Z N8 119.9(6) . . ?
C02H C01Z C021 121.8(7) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C01Z C021 H021 120.8 . . ?
C01Z C021 C02K 118.3(7) . . ?
C02K C021 H021 120.8 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(7) . . ?
C32 C31 H31 119.8 . . ?
O00Y C023 C01X 116.0(7) . . ?
C01J C023 O00Y 124.7(7) . . ?
C01J C023 C01X 119.3(6) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(6) . . ?
C33 C32 H32 119.4 . . ?
C39 C38 H38 118.8 . . ?
C39 C38 C37 122.4(7) . . ?
C37 C38 H38 118.8 . . ?
C34 C33 H33 120.3 . . ?
C32 C33 C34 119.4(7) . . ?
C32 C33 H33 120.3 . . ?
C02K C027 H027 119.4 . . ?
C02K C027 C02M 121.2(8) . . ?
C02M C027 H027 119.4 . . ?
C01P C028 H028 118.8 . . ?
C02J C028 C01P 122.3(7) . . ?
C02J C028 H028 118.8 . . ?
O00B C25 H25A 109.5 . . ?
O00B C25 H25B 109.5 . . ?
O00B C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.9(6) . . ?
C11 C12 H12 119.6 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.6(7) . . ?
C38 C37 H37 119.2 . . ?
C01R C02C H02C 120.7 . . ?
C01R C02C C02L 118.6(8) . . ?
C02L C02C H02C 120.7 . . ?
C01N C02D H02D 121.8 . . ?
C02J C02D C01N 116.4(7) . . ?
C02J C02D H02D 121.8 . . ?
C02F C02E H02E 119.4 . . ?
C02F C02E C02L 121.1(8) . . ?
C02L C02E H02E 119.4 . . ?
C02E C02F H02F 120.3 . . ?
C02E C02F C02G 119.4(8) . . ?
C02G C02F H02F 120.3 . . ?
C01R C02G C02F 121.0(8) . . ?
C01R C02G H02G 119.5 . . ?
C02F C02G H02G 119.5 . . ?
C01Z C02H H02H 120.6 . . ?
C01Z C02H C02M 118.9(8) . . ?
C02M C02H H02H 120.6 . . ?
O00H C5 H5A 109.5 . . ?
O00H C5 H5B 109.5 . . ?
O00H C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C028 C02J H02J 119.3 . . ?
C02D C02J C028 121.4(7) . . ?
C02D C02J H02J 119.3 . . ?
C021 C02K H02K 119.7 . . ?
C027 C02K C021 120.5(8) . . ?
C027 C02K H02K 119.7 . . ?
C02C C02L H02L 120.3 . . ?
C02E C02L C02C 119.3(8) . . ?
C02E C02L H02L 120.3 . . ?
C027 C02M C02H 119.2(8) . . ?
C027 C02M H02M 120.4 . . ?
C02H C02M H02M 120.4 . . ?
O00M C02N H02A 109.5 . . ?
O00M C02N H02B 109.5 . . ?
O00M C02N H02I 109.5 . . ?
H02A C02N H02B 109.5 . . ?
H02A C02N H02I 109.5 . . ?
H02B C02N H02I 109.5 . . ?
O00Y C02P H02N 109.5 . . ?
O00Y C02P H02O 109.5 . . ?
O00Y C02P H02P 109.5 . . ?
H02N C02P H02O 109.5 . . ?
H02N C02P H02P 109.5 . . ?
H02O C02P H02P 109.5 . . ?
C41 O1 H1 109.5 . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 O3 H3A 109.5 . . ?
O3 C42 H42A 109.5 . . ?
O3 C42 H42B 109.5 . . ?
O3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 N3 C28 N4 178.8(4) . . . . ?
Ir1 N3 C28 C27 -5.1(7) . . . . ?
Ir1 N3 C40 C35 -178.7(5) . . . . ?
Ir1 N3 C40 C39 -1.4(12) . . . . ?
Ir1 N1 C20 C19 -6.6(10) . . . . ?
Ir1 N1 C20 C15 171.5(4) . . . . ?
Ir1 N1 C8 N2 -175.3(3) . . . . ?
Ir1 N1 C8 C7 3.7(6) . . . . ?
Ir1 C21 C22 C23 -176.8(5) . . . . ?
Ir1 C21 C27 C28 1.5(6) . . . . ?
Ir1 C21 C27 C26 177.0(5) . . . . ?
Ir1 C1 C2 C3 174.4(5) . . . . ?
Ir2 N7 C010 N8 -175.3(4) . . . . ?
Ir2 N7 C010 C01F 5.2(7) . . . . ?
Ir2 N7 C01B C01N 173.1(5) . . . . ?
Ir2 N7 C01B C01P -6.9(12) . . . . ?
Ir2 N5 C00O N6 -169.9(4) . . . . ?
Ir2 N5 C00O C00U 6.5(7) . . . . ?
Ir2 N5 C00V C00T -9.7(10) . . . . ?
Ir2 N5 C00V C014 165.9(5) . . . . ?
Ir2 C00S C01F C010 -1.9(7) . . . . ?
Ir2 C00S C01F C01J 179.2(4) . . . . ?
Ir2 C00S C01Q C01X -179.0(5) . . . . ?
Ir2 C016 C01T C01U 171.9(5) . . . . ?
N3 C28 C27 C21 2.4(7) . . . . ?
N3 C28 C27 C26 -173.0(6) . . . . ?
N3 C40 C35 N4 -1.7(7) . . . . ?
N3 C40 C35 C36 177.3(6) . . . . ?
N3 C40 C39 C38 -175.7(8) . . . . ?
N1 C20 C19 C18 -179.6(6) . . . . ?
N1 C20 C15 N2 -1.5(6) . . . . ?
N1 C20 C15 C16 178.3(5) . . . . ?
N7 C010 C01F C00S -2.3(8) . . . . ?
N7 C010 C01F C01J 176.6(6) . . . . ?
N7 C01B C01N N8 0.5(7) . . . . ?
N7 C01B C01N C02D -180.0(6) . . . . ?
N7 C01B C01P C028 -179.5(7) . . . . ?
N2 C15 C16 C17 -177.8(6) . . . . ?
N2 C9 C14 C13 179.9(6) . . . . ?
N2 C9 C10 C11 -179.4(6) . . . . ?
N5 C00O C00U C016 -7.8(8) . . . . ?
N5 C00O C00U C01C 170.6(6) . . . . ?
N5 C00V C014 N6 -1.0(6) . . . . ?
N5 C00V C014 C01K 179.5(6) . . . . ?
N4 C28 C27 C21 177.6(6) . . . . ?
N4 C28 C27 C26 2.3(10) . . . . ?
N4 C35 C36 C37 178.1(8) . . . . ?
N4 C29 C30 C31 -178.0(6) . . . . ?
N4 C29 C34 C33 178.1(6) . . . . ?
N8 C010 C01F C00S 178.3(6) . . . . ?
N8 C010 C01F C01J -2.8(11) . . . . ?
N8 C01N C02D C02J 178.5(7) . . . . ?
N8 C01Z C021 C02K -178.1(6) . . . . ?
N8 C01Z C02H C02M 177.2(7) . . . . ?
C20 N1 C8 N2 -3.4(6) . . . . ?
C20 N1 C8 C7 175.6(5) . . . . ?
C20 C19 C18 C17 -1.1(9) . . . . ?
C20 C15 C16 C17 2.5(9) . . . . ?
N6 C00O C00U C016 167.7(6) . . . . ?
N6 C00O C00U C01C -13.9(11) . . . . ?
N6 C014 C01K C01H -175.4(6) . . . . ?
N6 C01R C02C C02L -176.8(7) . . . . ?
N6 C01R C02G C02F 177.1(7) . . . . ?
C21 C22 C23 C24 0.1(9) . . . . ?
C21 C27 C26 C24 0.0(9) . . . . ?
C28 N3 C40 C35 2.2(7) . . . . ?
C28 N3 C40 C39 179.5(7) . . . . ?
C28 N4 C35 C40 0.6(7) . . . . ?
C28 N4 C35 C36 -178.3(7) . . . . ?
C28 N4 C29 C30 -97.3(8) . . . . ?
C28 N4 C29 C34 84.4(8) . . . . ?
C28 C27 C26 C24 174.9(6) . . . . ?
C7 C1 C2 C3 -1.8(9) . . . . ?
C7 C6 C4 O00H 179.8(5) . . . . ?
C7 C6 C4 C3 -2.1(9) . . . . ?
C1 C7 C8 N1 -7.4(7) . . . . ?
C1 C7 C8 N2 171.4(6) . . . . ?
C1 C7 C6 C4 -0.2(9) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C19 C20 C15 N2 176.8(5) . . . . ?
C19 C20 C15 C16 -3.4(9) . . . . ?
C19 C18 C17 C16 0.3(10) . . . . ?
C8 N1 C20 C19 -175.1(6) . . . . ?
C8 N1 C20 C15 3.0(6) . . . . ?
C8 N2 C15 C20 -0.6(6) . . . . ?
C8 N2 C15 C16 179.6(6) . . . . ?
C8 N2 C9 C14 -75.9(8) . . . . ?
C8 N2 C9 C10 103.7(7) . . . . ?
C8 C7 C1 Ir1 7.7(6) . . . . ?
C8 C7 C1 C2 -175.7(5) . . . . ?
C8 C7 C6 C4 177.2(5) . . . . ?
O00M C01L C01U C01T -179.4(7) . . . . ?
C22 C21 C27 C28 -176.9(5) . . . . ?
C22 C21 C27 C26 -1.3(8) . . . . ?
C22 C23 C24 O00B 177.0(6) . . . . ?
C22 C23 C24 C26 -1.6(10) . . . . ?
C00O N5 C00V C00T -173.9(6) . . . . ?
C00O N5 C00V C014 1.7(6) . . . . ?
C00O N6 C014 C00V 0.0(7) . . . . ?
C00O N6 C014 C01K 179.4(7) . . . . ?
C00O N6 C01R C02C 107.7(8) . . . . ?
C00O N6 C01R C02G -68.9(8) . . . . ?
C00O C00U C016 Ir2 5.3(7) . . . . ?
C00O C00U C016 C01T 180.0(6) . . . . ?
C00O C00U C01C C01L -177.4(6) . . . . ?
C15 N2 C8 N1 2.6(6) . . . . ?
C15 N2 C8 C7 -176.3(6) . . . . ?
C15 N2 C9 C14 94.1(7) . . . . ?
C15 N2 C9 C10 -86.4(7) . . . . ?
C15 C20 C19 C18 2.5(8) . . . . ?
C15 C16 C17 C18 -0.9(9) . . . . ?
C40 N3 C28 N4 -1.8(7) . . . . ?
C40 N3 C28 C27 174.3(5) . . . . ?
C40 C35 C36 C37 -0.5(12) . . . . ?
C40 C39 C38 C37 -1.4(14) . . . . ?
C35 N4 C28 N3 0.8(7) . . . . ?
C35 N4 C28 C27 -174.6(6) . . . . ?
C35 N4 C29 C30 91.0(8) . . . . ?
C35 N4 C29 C34 -87.3(7) . . . . ?
C35 C40 C39 C38 1.4(11) . . . . ?
C35 C36 C37 C38 0.5(14) . . . . ?
C00S C01F C01J C023 -0.3(9) . . . . ?
C00S C01Q C01X C023 0.5(10) . . . . ?
C00T C00V C014 N6 175.3(5) . . . . ?
C00T C00V C014 C01K -4.2(9) . . . . ?
C00T C013 C01H C01K 0.1(10) . . . . ?
C00U C016 C01T C01U -2.0(10) . . . . ?
C00U C01C C01L O00M 179.0(6) . . . . ?
C00U C01C C01L C01U -2.8(11) . . . . ?
C00V N5 C00O N6 -1.7(7) . . . . ?
C00V N5 C00O C00U 174.7(5) . . . . ?
C00V C00T C013 C01H -0.2(9) . . . . ?
C00V C014 C01K C01H 3.9(9) . . . . ?
C9 N2 C8 N1 173.9(5) . . . . ?
C9 N2 C8 C7 -5.0(9) . . . . ?
C9 N2 C15 C20 -172.2(5) . . . . ?
C9 N2 C15 C16 8.0(10) . . . . ?
C9 C14 C13 C12 -0.1(10) . . . . ?
C9 C10 C11 C12 -0.9(10) . . . . ?
C29 N4 C28 N3 -171.9(6) . . . . ?
C29 N4 C28 C27 12.6(10) . . . . ?
C29 N4 C35 C40 173.8(6) . . . . ?
C29 N4 C35 C36 -5.1(11) . . . . ?
C29 C30 C31 C32 0.6(10) . . . . ?
C29 C34 C33 C32 -0.8(10) . . . . ?
C010 N7 C01B C01N -0.3(7) . . . . ?
C010 N7 C01B C01P 179.7(7) . . . . ?
C010 N8 C01N C01B -0.5(7) . . . . ?
C010 N8 C01N C02D -179.9(7) . . . . ?
C010 N8 C01Z C021 102.0(8) . . . . ?
C010 N8 C01Z C02H -79.3(9) . . . . ?
C010 C01F C01J C023 -179.1(6) . . . . ?
C27 C21 C22 C23 1.3(9) . . . . ?
C27 C26 C24 O00B -177.2(5) . . . . ?
C27 C26 C24 C23 1.5(10) . . . . ?
C14 C9 C10 C11 0.2(9) . . . . ?
C14 C13 C12 C11 -0.6(11) . . . . ?
C013 C00T C00V N5 177.3(6) . . . . ?
C013 C00T C00V C014 2.1(8) . . . . ?
C013 C01H C01K C014 -1.9(10) . . . . ?
C014 N6 C00O N5 1.1(7) . . . . ?
C014 N6 C00O C00U -174.7(6) . . . . ?
C014 N6 C01R C02C -94.3(8) . . . . ?
C014 N6 C01R C02G 89.1(8) . . . . ?
C6 C7 C1 Ir1 -174.5(4) . . . . ?
C6 C7 C1 C2 2.1(8) . . . . ?
C6 C7 C8 N1 174.9(5) . . . . ?
C6 C7 C8 N2 -6.3(10) . . . . ?
C016 C00U C01C C01L 0.9(10) . . . . ?
C016 C01T C01U C01L 0.2(11) . . . . ?
C2 C3 C4 O00H -179.7(6) . . . . ?
C2 C3 C4 C6 2.4(10) . . . . ?
C01B N7 C010 N8 0.0(7) . . . . ?
C01B N7 C010 C01F -179.5(5) . . . . ?
C01B C01N C02D C02J -0.9(11) . . . . ?
C01B C01P C028 C02J -0.1(12) . . . . ?
C01C C00U C016 Ir2 -173.2(5) . . . . ?
C01C C00U C016 C01T 1.5(9) . . . . ?
C01C C01L C01U C01T 2.3(11) . . . . ?
C30 C29 C34 C33 -0.2(10) . . . . ?
C30 C31 C32 C33 -1.6(11) . . . . ?
C39 C40 C35 N4 -179.4(6) . . . . ?
C39 C40 C35 C36 -0.4(11) . . . . ?
C39 C38 C37 C36 0.5(17) . . . . ?
C01F C00S C01Q C01X -1.4(9) . . . . ?
C01F C01J C023 O00Y -179.3(6) . . . . ?
C01F C01J C023 C01X -0.6(9) . . . . ?
C10 C9 C14 C13 0.3(10) . . . . ?
C10 C11 C12 C13 1.2(10) . . . . ?
C01N N8 C010 N7 0.3(7) . . . . ?
C01N N8 C010 C01F 179.8(6) . . . . ?
C01N N8 C01Z C021 -81.7(9) . . . . ?
C01N N8 C01Z C02H 97.0(9) . . . . ?
C01N C01B C01P C028 0.5(11) . . . . ?
C01N C02D C02J C028 1.3(12) . . . . ?
C01P C01B C01N N8 -179.5(6) . . . . ?
C01P C01B C01N C02D 0.0(11) . . . . ?
C01P C028 C02J C02D -0.9(13) . . . . ?
C01Q C00S C01F C010 -179.8(5) . . . . ?
C01Q C00S C01F C01J 1.3(9) . . . . ?
C01Q C01X C023 O00Y 179.3(6) . . . . ?
C01Q C01X C023 C01J 0.5(10) . . . . ?
C01R N6 C00O N5 162.1(6) . . . . ?
C01R N6 C00O C00U -13.7(10) . . . . ?
C01R N6 C014 C00V -161.3(6) . . . . ?
C01R N6 C014 C01K 18.1(10) . . . . ?
C01R C02C C02L C02E -0.5(12) . . . . ?
C34 C29 C30 C31 0.3(10) . . . . ?
C01Z N8 C010 N7 177.2(6) . . . . ?
C01Z N8 C010 C01F -3.4(11) . . . . ?
C01Z N8 C01N C01B -177.4(6) . . . . ?
C01Z N8 C01N C02D 3.2(12) . . . . ?
C01Z C021 C02K C027 -1.1(11) . . . . ?
C01Z C02H C02M C027 2.9(13) . . . . ?
C021 C01Z C02H C02M -4.1(12) . . . . ?
C31 C32 C33 C34 1.7(11) . . . . ?
C25 O00B C24 C23 -8.1(10) . . . . ?
C25 O00B C24 C26 170.5(6) . . . . ?
C02C C01R C02G C02F 0.5(11) . . . . ?
C02E C02F C02G C01R 0.2(12) . . . . ?
C02F C02E C02L C02C 1.1(13) . . . . ?
C02G C01R C02C C02L -0.3(11) . . . . ?
C02H C01Z C021 C02K 3.1(11) . . . . ?
C5 O00H C4 C6 175.2(6) . . . . ?
C5 O00H C4 C3 -2.8(10) . . . . ?
C02K C027 C02M C02H -1.0(14) . . . . ?
C02L C02E C02F C02G -1.0(13) . . . . ?
C02M C027 C02K C021 0.1(13) . . . . ?
C02N O00M C01L C01C 4.8(11) . . . . ?
C02N O00M C01L C01U -173.5(8) . . . . ?
C02P O00Y C023 C01J -10.4(11) . . . . ?
C02P O00Y C023 C01X 170.9(7) . . . . ?

_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_st224
_database_code_depnum_ccdc_archive 'CCDC 2291035'
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             
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H68 Cl2 Ir2 N8, 2.25(C0.8 H1.6 Cl1.6)'
_chemical_formula_sum            'C101.80 H71.60 Cl5.60 Ir2 N8'
_chemical_formula_weight         1989.79
_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                   13.0955(3)
_cell_length_b                   19.1698(6)
_cell_length_c                   19.3990(5)
_cell_angle_alpha                103.9670(10)
_cell_angle_beta                 93.2770(10)
_cell_angle_gamma                101.9530(10)
_cell_volume                     4593.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.38
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0443 after correction.
The Ratio of minimum to maximum transmission is 0.6705.
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    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1975
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30399
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.831
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_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_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                13309
_reflns_number_total             17642
_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 V8.38A (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.868
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         17642
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.030
_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)+(0.0478P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl5-C03E
 1.75 with sigma of 0.005
 Cl07-C03E
 1.75 with sigma of 0.005
 Cl07-C03E \\sim Cl6-C03E \\sim Cl00-C03E \\sim Cl5-C03E
 with sigma of 0.01
 Cl3-C51 \\sim Cl3-C03K \\sim Cl06-C03K \\sim Cl06-C51
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl5) = Uanis(Cl00)
Uanis(Cl07) = Uanis(Cl6)
Uanis(Cl5) = Uanis(Cl00) = Uanis(C03E) = Uanis(Cl07) = Uanis(Cl6)
Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C14) = Uanis(C15)
4. Others
 Fixed Sof: Cl06(0.8) Cl07(0.6) Cl00(0.6) Cl3(0.8) H03C(0.6) H03D(0.6)
 H03E(0.4) H03F(0.4) C03K(0.6) H03I(0.6) H03J(0.6) Cl5(0.4) Cl6(0.4) C51(0.2)
 H51A(0.2) H51B(0.2)
5.a Secondary CH2 refined with riding coordinates:
 C03E(H03C,H03D), C03E(H03E,H03F), C03K(H03I,H03J), C51(H51A,H51B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C00Z(H00Z), C010(H010), C49(H49), C24(H24), C01C(H01C), C27(H27),
 C01E(H01E), C11(H11), C01I(H01I), C19(H19), C01O(H01O), C01Q(H01Q), C01R(H01R),
  C46(H46), C01U(H01U), C36(H36), C48(H48), C01X(H01X), C01Y(H01Y), C10(H10),
 C21(H21), C021(H021), C023(H023), C40(H40), C23(H23), C22(H22), C027(H027),
 C43(H43), C35(H35), C9(H9), C47(H47), C02C(H02C), C02E(H02E), C02F(H02F),
 C42(H42), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C44(H44), C02M(H02M),
  C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02S(H02S), C17(H17),
 C02V(H02V), C5(H5), C15(H15), C02Z(H02Z), C41(H41), C30(H30), C18(H18), C8(H8),
  C34(H34), C6(H6), C7(H7), C31(H31), C038(H038), C32(H32), C03A(H03A),
 C03B(H03B), C33(H33), C16(H16), C03G(H03G), C03H(H03H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.60472(2) 0.16865(2) 0.36505(2) 0.01637(6) Uani 1 1 d . . . . .
Ir2 Ir 0.50450(2) 0.25557(2) 0.23049(2) 0.01644(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47916(9) 0.24999(7) 0.35687(7) 0.0187(3) Uani 1 1 d . . . . .
Cl2 Cl 0.63694(10) 0.18151(7) 0.24279(7) 0.0187(3) Uani 1 1 d . . . . .
Cl06 Cl 0.9973(2) 0.44217(15) -0.18856(14) 0.0592(7) Uani 0.8 1 d D . P . .
Cl07 Cl 0.9049(3) 0.3100(3) 0.6318(2) 0.0700(6) Uani 0.6 1 d D . P A 1
Cl00 Cl 0.9714(3) 0.2192(3) 0.7211(2) 0.0700(6) Uani 0.6 1 d D . P A 1
N1 N 0.4802(3) 0.0809(2) 0.3348(2) 0.0176(10) Uani 1 1 d . . . . .
N5 N 0.3930(3) 0.1631(2) 0.1778(2) 0.0189(10) Uani 1 1 d . . . . .
N7 N 0.6019(3) 0.3559(2) 0.2752(2) 0.0186(10) Uani 1 1 d . . . . .
N3 N 0.7384(3) 0.2486(3) 0.4049(2) 0.0191(10) Uani 1 1 d . . . . .
Cl3 Cl 1.1803(3) 0.3887(2) -0.1567(2) 0.1111(14) Uani 0.8 1 d D . P . .
N2 N 0.3386(3) 0.0102(2) 0.3612(2) 0.0186(10) Uani 1 1 d . . . . .
N8 N 0.6234(3) 0.4743(3) 0.3321(2) 0.0226(11) Uani 1 1 d . . . . .
C00H C 0.3974(4) 0.1411(3) 0.1072(3) 0.0176(12) Uani 1 1 d . . . . .
C00I C 0.4787(4) 0.1846(3) 0.0780(3) 0.0194(12) Uani 1 1 d . . . . .
C00J C 0.5345(4) 0.2493(3) 0.1294(3) 0.0209(12) Uani 1 1 d . . . . .
N6 N 0.3117(3) 0.0860(3) 0.0763(2) 0.0217(11) Uani 1 1 d . . . . .
N4 N 0.9124(3) 0.2814(3) 0.4305(2) 0.0241(11) Uani 1 1 d . . . . .
C1 C 0.5609(4) 0.1619(3) 0.4608(3) 0.0192(12) Uani 1 1 d . . . . .
C13 C 0.4235(4) 0.0682(3) 0.3867(3) 0.0193(12) Uani 1 1 d . . . . .
C25 C 0.4349(4) 0.0268(3) 0.2725(3) 0.0184(12) Uani 1 1 d . . . . .
C00P C 0.4032(4) 0.3209(3) 0.2352(3) 0.0201(12) Uani 1 1 d . . . . .
C38 C 0.8260(4) 0.2250(3) 0.3975(3) 0.0207(12) Uani 1 1 d . . . . .
C00R C 0.2982(4) 0.1233(3) 0.1929(3) 0.0206(12) Uani 1 1 d . . . . .
C37 C 0.8180(4) 0.1470(3) 0.3672(3) 0.0207(12) Uani 1 1 d . . . . .
C26 C 0.7104(4) 0.1065(3) 0.3574(3) 0.0173(12) Uani 1 1 d . . . . .
C2 C 0.6080(4) 0.2050(3) 0.5288(3) 0.0216(12) Uani 1 1 d . . . . .
H2 H 0.674102 0.238288 0.532485 0.026 Uiso 1 1 calc R U . . .
C45 C 0.8739(4) 0.3426(3) 0.4616(3) 0.0218(12) Uani 1 1 d . . . . .
C12 C 0.4627(4) 0.1116(3) 0.4591(3) 0.0182(12) Uani 1 1 d . . . . .
C00X C 0.4397(4) 0.3939(3) 0.2782(3) 0.0208(12) Uani 1 1 d . . . . .
C50 C 0.7638(4) 0.3217(3) 0.4453(3) 0.0187(12) Uani 1 1 d . . . . .
C00Z C 0.7961(4) 0.3562(3) 0.2769(3) 0.0219(12) Uani 1 1 d . . . . .
H00Z H 0.788259 0.305582 0.253107 0.026 Uiso 1 1 calc R U . . .
C010 C 0.6120(4) 0.2967(3) 0.1052(3) 0.0212(12) Uani 1 1 d . . . . .
H010 H 0.650351 0.340865 0.138074 0.025 Uiso 1 1 calc R U . . .
C011 C 0.6355(4) 0.2814(3) 0.0340(3) 0.0250(13) Uani 1 1 d . . . . .
C20 C 0.3452(4) -0.0173(3) 0.2884(3) 0.0208(12) Uani 1 1 d . . . . .
C49 C 0.7020(4) 0.3697(3) 0.4719(3) 0.0206(12) Uani 1 1 d . . . . .
H49 H 0.627800 0.356480 0.460632 0.025 Uiso 1 1 calc R U . . .
C014 C 0.5535(4) 0.4098(3) 0.2984(3) 0.0180(12) Uani 1 1 d . . . . .
C015 C 0.7104(4) 0.3865(3) 0.2913(3) 0.0189(12) Uani 1 1 d . . . . .
C017 C 0.2897(4) 0.0446(3) 0.0018(3) 0.0220(13) Uani 1 1 d . . . . .
C018 C 0.2301(4) 0.3488(3) 0.2185(3) 0.0222(13) Uani 1 1 d . . . . .
C24 C 0.4680(4) 0.0106(3) 0.2048(3) 0.0233(13) Uani 1 1 d . . . . .
H24 H 0.529835 0.039527 0.193572 0.028 Uiso 1 1 calc R U . . .
C39 C 1.0206(4) 0.2749(3) 0.4330(3) 0.0232(13) Uani 1 1 d . . . . .
C01C C 0.2974(4) 0.3006(3) 0.2049(3) 0.0198(12) Uani 1 1 d . . . . .
H01C H 0.271110 0.252483 0.174195 0.024 Uiso 1 1 calc R U . . .
C27 C 0.6924(4) 0.0304(3) 0.3346(3) 0.0222(13) Uani 1 1 d . . . . .
H27 H 0.622259 0.002194 0.329139 0.027 Uiso 1 1 calc R U . . .
C01E C 0.8947(4) 0.4035(3) 0.2989(3) 0.0245(13) Uani 1 1 d . . . . .
H01E H 0.955538 0.385016 0.288393 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5615(4) 0.2009(3) 0.5913(3) 0.0225(13) Uani 1 1 d . . . . .
C11 C 0.4173(4) 0.1066(3) 0.5213(3) 0.0230(13) Uani 1 1 d . . . . .
H11 H 0.352051 0.072659 0.518455 0.028 Uiso 1 1 calc R U . . .
C01H C 0.7239(4) 0.4609(3) 0.3280(3) 0.0223(13) Uani 1 1 d . . . . .
C01I C 0.5002(4) 0.1690(3) 0.0071(3) 0.0235(13) Uani 1 1 d . . . . .
H01I H 0.461043 0.125570 -0.026304 0.028 Uiso 1 1 calc R U . . .
C01J C 0.2468(4) 0.0747(3) 0.1284(3) 0.0243(13) Uani 1 1 d . . . . .
C14 C 0.2579(5) -0.0206(4) 0.3991(4) 0.0434(7) Uani 1 1 d . . . . .
C19 C 0.2719(5) -0.0731(4) 0.4330(4) 0.0434(7) Uani 1 1 d . . . . .
H19 H 0.335816 -0.089157 0.431379 0.052 Uiso 1 1 calc R U . . .
C01N C 0.7207(5) 0.3314(4) 0.0108(3) 0.0323(15) Uani 1 1 d . . . . .
C01O C 0.5781(4) 0.2164(3) -0.0145(3) 0.0249(13) Uani 1 1 d . . . . .
H01O H 0.593210 0.205078 -0.062777 0.030 Uiso 1 1 calc R U . . .
C01P C 0.1188(4) 0.3231(3) 0.1868(3) 0.0253(13) Uani 1 1 d . . . . .
C01Q C 0.3741(4) 0.4426(3) 0.2930(3) 0.0249(13) Uani 1 1 d . . . . .
H01Q H 0.400241 0.491122 0.322827 0.030 Uiso 1 1 calc R U . . .
C01R C 0.2501(4) 0.1298(3) 0.2548(3) 0.0212(12) Uani 1 1 d . . . . .
H01R H 0.284505 0.162241 0.298784 0.025 Uiso 1 1 calc R U . . .
C01S C 0.6013(4) 0.5419(3) 0.3709(3) 0.0239(13) Uani 1 1 d . . . . .
C46 C 0.9233(4) 0.4115(3) 0.5047(3) 0.0277(14) Uani 1 1 d . . . . .
H46 H 0.997560 0.425872 0.515214 0.033 Uiso 1 1 calc R U . . .
C01U C 0.5677(4) 0.6737(3) 0.4508(3) 0.0264(14) Uani 1 1 d . . . . .
H01U H 0.554584 0.718775 0.477760 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8995(4) 0.1102(3) 0.3521(3) 0.0230(13) Uani 1 1 d . . . . .
H36 H 0.970196 0.137665 0.358560 0.028 Uiso 1 1 calc R U . . .
C48 C 0.7529(4) 0.4383(3) 0.5162(3) 0.0253(13) Uani 1 1 d . . . . .
H48 H 0.712179 0.472235 0.536138 0.030 Uiso 1 1 calc R U . . .
C01X C 0.2692(4) 0.4194(3) 0.2638(3) 0.0282(14) Uani 1 1 d . . . . .
H01X H 0.223518 0.452181 0.274740 0.034 Uiso 1 1 calc R U . . .
C01Y C 0.3277(5) -0.0173(3) -0.0215(3) 0.0310(15) Uani 1 1 d . . . . .
H01Y H 0.369699 -0.032871 0.010768 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4657(5) 0.1503(3) 0.5871(3) 0.0269(14) Uani 1 1 d . . . . .
H10 H 0.434339 0.146135 0.629308 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2818(5) -0.0757(3) 0.2375(3) 0.0274(14) Uani 1 1 d . . . . .
H21 H 0.219313 -0.104005 0.248625 0.033 Uiso 1 1 calc R U . . .
C021 C 0.5611(4) 0.6151(3) 0.4808(3) 0.0277(14) Uani 1 1 d . . . . .
H021 H 0.545023 0.620166 0.528618 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7723(4) -0.0065(3) 0.3193(3) 0.0213(12) Uani 1 1 d . . . . .
C023 C 0.8227(4) 0.5076(4) 0.3527(3) 0.0298(14) Uani 1 1 d . . . . .
H023 H 0.830961 0.557343 0.379465 0.036 Uiso 1 1 calc R U . . .
C40 C 1.0607(5) 0.2494(4) 0.4857(3) 0.0378(17) Uani 1 1 d . . . . .
H40 H 1.019817 0.240027 0.522816 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4062(5) -0.0499(3) 0.1544(3) 0.0278(14) Uani 1 1 d . . . . .
H23 H 0.427875 -0.063643 0.108078 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3133(5) -0.0912(3) 0.1695(3) 0.0333(15) Uani 1 1 d . . . . .
H22 H 0.271179 -0.130503 0.132807 0.040 Uiso 1 1 calc R U . . .
C027 C 0.0631(4) 0.2525(4) 0.1825(3) 0.0315(15) Uani 1 1 d . . . . .
H027 H 0.096610 0.220300 0.200899 0.038 Uiso 1 1 calc R U . . .
C43 C 1.1812(5) 0.2800(3) 0.3798(3) 0.0323(15) Uani 1 1 d . . . . .
H43 H 1.223028 0.291796 0.343968 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8772(4) 0.0345(4) 0.3279(3) 0.0265(14) Uani 1 1 d . . . . .
H35 H 0.932439 0.009790 0.317050 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6072(5) 0.2261(4) 0.7241(3) 0.0334(15) Uani 1 1 d . . . . .
H9 H 0.577086 0.175634 0.720709 0.040 Uiso 1 1 calc R U . . .
C47 C 0.8597(5) 0.4584(3) 0.5318(3) 0.0308(15) Uani 1 1 d . . . . .
H47 H 0.891064 0.505848 0.562178 0.037 Uiso 1 1 calc R U . . .
C02C C 0.1501(4) 0.0872(3) 0.2503(3) 0.0273(14) Uani 1 1 d . . . . .
H02C H 0.114260 0.091336 0.291856 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6098(5) 0.2509(3) 0.6617(3) 0.0253(13) Uani 1 1 d . . . . .
C02E C 0.1470(4) 0.0303(3) 0.1240(3) 0.0287(14) Uani 1 1 d . . . . .
H02E H 0.113264 -0.003503 0.080438 0.034 Uiso 1 1 calc R U . . .
C02F C 0.5779(4) 0.5487(3) 0.4414(3) 0.0255(13) Uani 1 1 d . . . . .
H02F H 0.573559 0.508197 0.462078 0.031 Uiso 1 1 calc R U . . .
C42 C 1.2209(4) 0.2515(4) 0.4318(3) 0.0355(16) Uani 1 1 d . . . . .
H42 H 1.289054 0.241733 0.430696 0.043 Uiso 1 1 calc R U . . .
C02H C 0.2474(5) -0.0339(4) -0.1398(3) 0.0341(16) Uani 1 1 d . . . . .
H02H H 0.233754 -0.060743 -0.188631 0.041 Uiso 1 1 calc R U . . .
C02I C 0.0696(5) 0.3698(4) 0.1578(3) 0.0292(14) Uani 1 1 d . . . . .
H02I H 0.106917 0.418334 0.159262 0.035 Uiso 1 1 calc R U . . .
C02J C 0.6114(4) 0.6021(3) 0.3412(3) 0.0241(13) Uani 1 1 d . . . . .
H02J H 0.630473 0.598163 0.294145 0.029 Uiso 1 1 calc R U . . .
C02K C -0.0410(5) 0.2272(4) 0.1519(4) 0.0398(17) Uani 1 1 d . . . . .
H02K H -0.078830 0.178776 0.150498 0.048 Uiso 1 1 calc R U . . .
C44 C 1.0792(4) 0.2915(3) 0.3802(3) 0.0289(14) Uani 1 1 d . . . . .
H44 H 1.050793 0.310501 0.344440 0.035 Uiso 1 1 calc R U . . .
C02M C 0.2294(5) 0.0685(4) -0.0451(3) 0.0395(17) Uani 1 1 d . . . . .
H02M H 0.202638 0.111279 -0.028552 0.047 Uiso 1 1 calc R U . . .
C02N C 0.0998(4) 0.0377(4) 0.1856(3) 0.0334(15) Uani 1 1 d . . . . .
H02N H 0.031307 0.008652 0.184708 0.040 Uiso 1 1 calc R U . . .
C02O C -0.0354(5) 0.3440(4) 0.1264(3) 0.0362(17) Uani 1 1 d . . . . .
H02O H -0.069565 0.375382 0.107169 0.043 Uiso 1 1 calc R U . . .
C02P C 0.5934(5) 0.6675(3) 0.3814(3) 0.0305(14) Uani 1 1 d . . . . .
H02P H 0.598529 0.708574 0.361388 0.037 Uiso 1 1 calc R U . . .
C02Q C 0.9068(4) 0.4774(4) 0.3359(3) 0.0308(15) Uani 1 1 d . . . . .
H02Q H 0.975683 0.507601 0.349854 0.037 Uiso 1 1 calc R U . . .
C02S C 0.3045(6) -0.0574(4) -0.0930(3) 0.0415(17) Uani 1 1 d . . . . .
H02S H 0.328769 -0.101363 -0.109033 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1016(5) -0.0809(4) 0.4703(4) 0.0434(7) Uani 1 1 d . . . . .
H17 H 0.047358 -0.102603 0.494294 0.052 Uiso 1 1 calc R U . . .
C02V C -0.0882(5) 0.2739(4) 0.1238(4) 0.0387(17) Uani 1 1 d . . . . .
H02V H -0.158786 0.256841 0.102163 0.046 Uiso 1 1 calc R U . . .
C29 C 0.7469(5) -0.0885(4) 0.2913(3) 0.0291(14) Uani 1 1 d . . . . .
C5 C 0.6560(5) 0.3250(3) 0.6687(3) 0.0351(16) Uani 1 1 d . . . . .
H5 H 0.660354 0.343249 0.627301 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1668(5) 0.0044(4) 0.4011(4) 0.0434(7) Uani 1 1 d . . . . .
H15 H 0.157930 0.042331 0.379120 0.052 Uiso 1 1 calc R U . . .
C02Z C 0.7893(5) 0.3030(4) -0.0343(3) 0.0419(18) Uani 1 1 d . . . . .
H02Z H 0.780750 0.251030 -0.049937 0.050 Uiso 1 1 calc R U . . .
C41 C 1.1616(5) 0.2372(4) 0.4853(3) 0.0424(18) Uani 1 1 d . . . . .
H41 H 1.189636 0.218970 0.521808 0.051 Uiso 1 1 calc R U . . .
C30 C 0.6623(5) -0.1230(4) 0.2375(3) 0.0338(15) Uani 1 1 d . . . . .
H30 H 0.622952 -0.093654 0.219280 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1954(5) -0.1028(4) 0.4691(4) 0.0434(7) Uani 1 1 d . . . . .
H18 H 0.206755 -0.138443 0.493437 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6471(5) 0.2728(4) 0.7897(3) 0.0403(17) Uani 1 1 d . . . . .
H8 H 0.645177 0.254602 0.831158 0.048 Uiso 1 1 calc R U . . .
C34 C 0.8025(5) -0.1333(4) 0.3159(4) 0.0431(18) Uani 1 1 d . . . . .
H34 H 0.860487 -0.111790 0.351725 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6957(6) 0.3721(4) 0.7350(4) 0.0478(19) Uani 1 1 d . . . . .
H6 H 0.727129 0.422402 0.738745 0.057 Uiso 1 1 calc R U . . .
C7 C 0.6903(5) 0.3469(4) 0.7957(3) 0.0423(18) Uani 1 1 d . . . . .
H7 H 0.715796 0.379902 0.841324 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6356(6) -0.1988(4) 0.2108(4) 0.0431(18) Uani 1 1 d . . . . .
H31 H 0.578165 -0.221090 0.174702 0.052 Uiso 1 1 calc R U . . .
C038 C 0.8705(6) 0.3487(5) -0.0575(4) 0.058(3) Uani 1 1 d . . . . .
H038 H 0.915982 0.328257 -0.088909 0.070 Uiso 1 1 calc R U . . .
C32 C 0.6917(6) -0.2419(4) 0.2363(4) 0.050(2) Uani 1 1 d . . . . .
H32 H 0.673455 -0.294011 0.217826 0.060 Uiso 1 1 calc R U . . .
C03A C 0.7347(6) 0.4074(4) 0.0333(4) 0.0435(18) Uani 1 1 d . . . . .
H03A H 0.688558 0.428363 0.063784 0.052 Uiso 1 1 calc R U . . .
C03B C 0.2088(5) 0.0288(4) -0.1168(3) 0.0415(18) Uani 1 1 d . . . . .
H03B H 0.168508 0.044790 -0.149761 0.050 Uiso 1 1 calc R U . . .
C33 C 0.7745(6) -0.2095(4) 0.2887(5) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.813065 -0.239536 0.306536 0.066 Uiso 1 1 calc R U . . .
C03E C 0.8765(5) 0.2599(5) 0.6969(4) 0.0700(6) Uani 1 1 d D . . . .
H03C H 0.861580 0.293942 0.740340 0.084 Uiso 0.6 1 calc R U P A 1
H03D H 0.811523 0.221069 0.678406 0.084 Uiso 0.6 1 calc R U P A 1
H03E H 0.824499 0.217196 0.665873 0.084 Uiso 0.4 1 calc R U P A 2
H03F H 0.837346 0.293122 0.725914 0.084 Uiso 0.4 1 calc R U P A 2
C16 C 0.0869(5) -0.0282(4) 0.4371(4) 0.0434(7) Uani 1 1 d . . . . .
H16 H 0.022111 -0.013194 0.438174 0.052 Uiso 1 1 calc R U . . .
C03G C 0.8828(6) 0.4242(5) -0.0336(4) 0.059(3) Uani 1 1 d . . . . .
H03G H 0.937784 0.456177 -0.048380 0.071 Uiso 1 1 calc R U . . .
C03H C 0.8167(7) 0.4533(5) 0.0110(4) 0.060(2) Uani 1 1 d . . . . .
H03H H 0.826506 0.505337 0.027215 0.071 Uiso 1 1 calc R U . . .
C03K C 1.1238(8) 0.4384(8) -0.2002(6) 0.059(4) Uani 0.6 1 d D . P B 1
H03I H 1.127120 0.418760 -0.251969 0.071 Uiso 0.6 1 calc R U P B 1
H03J H 1.166897 0.489600 -0.186205 0.071 Uiso 0.6 1 calc R U P B 1
Cl5 Cl 0.9556(4) 0.2278(4) 0.7551(3) 0.0700(6) Uani 0.4 1 d D . P A 2
Cl6 Cl 0.9505(4) 0.3067(4) 0.6437(4) 0.0700(6) Uani 0.4 1 d D . P A 2
C51 C 1.067(2) 0.3776(19) -0.205(2) 0.085(15) Uiso 0.2 1 d D . P B 2
H51A H 1.020906 0.330903 -0.201689 0.102 Uiso 0.2 1 calc R U P B 2
H51B H 1.081083 0.370290 -0.255897 0.102 Uiso 0.2 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.5122(12) . ?
Ir1 Cl2 2.4934(13) . ?
Ir1 N1 2.027(4) . ?
Ir1 N3 2.043(4) . ?
Ir1 C1 2.001(5) . ?
Ir1 C26 1.995(5) . ?
Ir2 Cl1 2.5173(13) . ?
Ir2 Cl2 2.4933(12) . ?
Ir2 N5 2.050(4) . ?
Ir2 N7 2.032(4) . ?
Ir2 C00J 2.002(5) . ?
Ir2 C00P 1.995(5) . ?
Cl06 C03K 1.699(9) . ?
Cl06 C51 1.666(17) . ?
Cl07 C03E 1.775(4) . ?
Cl00 C03E 1.699(6) . ?
N1 C13 1.324(7) . ?
N1 C25 1.396(7) . ?
N5 C00H 1.339(7) . ?
N5 C00R 1.402(7) . ?
N7 C014 1.324(7) . ?
N7 C015 1.407(7) . ?
N3 C38 1.320(7) . ?
N3 C50 1.391(7) . ?
Cl3 C03K 1.667(10) . ?
Cl3 C51 1.660(16) . ?
N2 C13 1.370(7) . ?
N2 C20 1.397(7) . ?
N2 C14 1.431(8) . ?
N8 C014 1.365(7) . ?
N8 C01H 1.396(7) . ?
N8 C01S 1.428(7) . ?
C00H C00I 1.443(7) . ?
C00H N6 1.364(7) . ?
C00I C00J 1.418(7) . ?
C00I C01I 1.393(7) . ?
C00J C010 1.398(8) . ?
N6 C017 1.452(7) . ?
N6 C01J 1.384(7) . ?
N4 C38 1.392(7) . ?
N4 C45 1.390(7) . ?
N4 C39 1.446(6) . ?
C1 C2 1.404(7) . ?
C1 C12 1.433(7) . ?
C13 C12 1.451(7) . ?
C25 C20 1.394(8) . ?
C25 C24 1.390(7) . ?
C00P C00X 1.414(8) . ?
C00P C01C 1.411(7) . ?
C38 C37 1.448(8) . ?
C00R C01J 1.402(8) . ?
C00R C01R 1.380(8) . ?
C37 C26 1.439(7) . ?
C37 C36 1.404(7) . ?
C26 C27 1.383(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(8) . ?
C45 C50 1.409(7) . ?
C45 C46 1.383(8) . ?
C12 C11 1.390(7) . ?
C00X C014 1.468(7) . ?
C00X C01Q 1.387(7) . ?
C50 C49 1.376(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.380(7) . ?
C00Z C01E 1.391(8) . ?
C010 H010 0.9500 . ?
C010 C011 1.406(8) . ?
C011 C01N 1.480(8) . ?
C011 C01O 1.403(8) . ?
C20 C21 1.380(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.393(8) . ?
C015 C01H 1.400(8) . ?
C017 C01Y 1.367(8) . ?
C017 C02M 1.390(8) . ?
C018 C01C 1.396(7) . ?
C018 C01P 1.484(7) . ?
C018 C01X 1.397(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(8) . ?
C39 C40 1.359(8) . ?
C39 C44 1.372(8) . ?
C01C H01C 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.388(7) . ?
C01E H01E 0.9500 . ?
C01E C02Q 1.396(8) . ?
C3 C10 1.403(8) . ?
C3 C4 1.485(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(8) . ?
C01H C023 1.395(8) . ?
C01I H01I 0.9500 . ?
C01I C01O 1.376(8) . ?
C01J C02E 1.390(8) . ?
C14 C19 1.363(9) . ?
C14 C15 1.374(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.361(9) . ?
C01N C02Z 1.390(9) . ?
C01N C03A 1.385(9) . ?
C01O H01O 0.9500 . ?
C01P C027 1.378(9) . ?
C01P C02I 1.404(8) . ?
C01Q H01Q 0.9500 . ?
C01Q C01X 1.394(8) . ?
C01R H01R 0.9500 . ?
C01R C02C 1.378(8) . ?
C01S C02F 1.400(8) . ?
C01S C02J 1.396(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(8) . ?
C01U H01U 0.9500 . ?
C01U C021 1.374(8) . ?
C01U C02P 1.391(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.375(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.367(8) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C02S 1.395(8) . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.387(8) . ?
C021 H021 0.9500 . ?
C021 C02F 1.384(8) . ?
C28 C35 1.413(8) . ?
C28 C29 1.491(8) . ?
C023 H023 0.9500 . ?
C023 C02Q 1.368(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.395(9) . ?
C22 H22 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02K 1.393(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.383(9) . ?
C43 C44 1.398(8) . ?
C35 H35 0.9500 . ?
C9 H9 0.9500 . ?
C9 C4 1.402(8) . ?
C9 C8 1.370(8) . ?
C47 H47 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02N 1.408(8) . ?
C4 C5 1.394(8) . ?
C02E H02E 0.9500 . ?
C02E C02N 1.367(8) . ?
C02F H02F 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.376(9) . ?
C02H H02H 0.9500 . ?
C02H C02S 1.358(9) . ?
C02H C03B 1.385(9) . ?
C02I H02I 0.9500 . ?
C02I C02O 1.409(8) . ?
C02J H02J 0.9500 . ?
C02J C02P 1.381(8) . ?
C02K H02K 0.9500 . ?
C02K C02V 1.380(9) . ?
C44 H44 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C03B 1.396(9) . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02V 1.366(10) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02S H02S 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(9) . ?
C17 C16 1.362(9) . ?
C02V H02V 0.9500 . ?
C29 C30 1.409(9) . ?
C29 C34 1.383(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.414(9) . ?
C02Z H02Z 0.9500 . ?
C02Z C038 1.399(9) . ?
C41 H41 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.381(9) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.389(10) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(10) . ?
C7 H7 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.369(10) . ?
C038 H038 0.9500 . ?
C038 C03G 1.381(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(10) . ?
C03A H03A 0.9500 . ?
C03A C03H 1.399(10) . ?
C03B H03B 0.9500 . ?
C33 H33 0.9500 . ?
C03E H03C 0.9900 . ?
C03E H03D 0.9900 . ?
C03E H03E 0.9900 . ?
C03E H03F 0.9900 . ?
C03E Cl5 1.787(4) . ?
C03E Cl6 1.735(7) . ?
C16 H16 0.9500 . ?
C03G H03G 0.9500 . ?
C03G C03H 1.365(11) . ?
C03H H03H 0.9500 . ?
C03K H03I 0.9900 . ?
C03K H03J 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 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
Cl2 Ir1 Cl1 83.61(4) . . ?
N1 Ir1 Cl1 87.85(12) . . ?
N1 Ir1 Cl2 96.99(13) . . ?
N1 Ir1 N3 171.55(17) . . ?
N3 Ir1 Cl1 98.95(13) . . ?
N3 Ir1 Cl2 88.78(13) . . ?
C1 Ir1 Cl1 89.39(15) . . ?
C1 Ir1 Cl2 172.48(15) . . ?
C1 Ir1 N1 79.9(2) . . ?
C1 Ir1 N3 95.04(19) . . ?
C26 Ir1 Cl1 171.37(15) . . ?
C26 Ir1 Cl2 87.79(15) . . ?
C26 Ir1 N1 93.98(19) . . ?
C26 Ir1 N3 80.04(19) . . ?
C26 Ir1 C1 99.2(2) . . ?
Cl2 Ir2 Cl1 83.51(4) . . ?
N5 Ir2 Cl1 98.70(13) . . ?
N5 Ir2 Cl2 92.02(12) . . ?
N7 Ir2 Cl1 85.72(13) . . ?
N7 Ir2 Cl2 96.17(12) . . ?
N7 Ir2 N5 171.10(17) . . ?
C00J Ir2 Cl1 172.49(16) . . ?
C00J Ir2 Cl2 89.24(15) . . ?
C00J Ir2 N5 79.6(2) . . ?
C00J Ir2 N7 97.0(2) . . ?
C00P Ir2 Cl1 89.60(15) . . ?
C00P Ir2 Cl2 172.08(15) . . ?
C00P Ir2 N5 92.9(2) . . ?
C00P Ir2 N7 79.4(2) . . ?
C00P Ir2 C00J 97.8(2) . . ?
Ir1 Cl1 Ir2 95.79(4) . . ?
Ir2 Cl2 Ir1 96.89(4) . . ?
C13 N1 Ir1 115.0(3) . . ?
C13 N1 C25 107.3(4) . . ?
C25 N1 Ir1 137.8(4) . . ?
C00H N5 Ir2 114.9(4) . . ?
C00H N5 C00R 107.7(4) . . ?
C00R N5 Ir2 136.0(4) . . ?
C014 N7 Ir2 114.7(3) . . ?
C014 N7 C015 107.1(4) . . ?
C015 N7 Ir2 138.2(4) . . ?
C38 N3 Ir1 114.2(4) . . ?
C38 N3 C50 108.4(4) . . ?
C50 N3 Ir1 137.0(3) . . ?
C13 N2 C20 106.9(4) . . ?
C13 N2 C14 128.9(5) . . ?
C20 N2 C14 124.1(5) . . ?
C014 N8 C01H 107.3(4) . . ?
C014 N8 C01S 128.0(4) . . ?
C01H N8 C01S 124.5(4) . . ?
N5 C00H C00I 116.8(5) . . ?
N5 C00H N6 109.9(5) . . ?
N6 C00H C00I 132.7(5) . . ?
C00J C00I C00H 112.4(5) . . ?
C01I C00I C00H 125.8(5) . . ?
C01I C00I C00J 121.7(5) . . ?
C00I C00J Ir2 115.5(4) . . ?
C010 C00J Ir2 127.5(4) . . ?
C010 C00J C00I 116.5(5) . . ?
C00H N6 C017 127.1(5) . . ?
C00H N6 C01J 108.6(4) . . ?
C01J N6 C017 124.3(4) . . ?
C38 N4 C39 125.3(5) . . ?
C45 N4 C38 106.9(4) . . ?
C45 N4 C39 127.8(4) . . ?
C2 C1 Ir1 128.6(4) . . ?
C2 C1 C12 115.9(5) . . ?
C12 C1 Ir1 115.1(4) . . ?
N1 C13 N2 111.2(5) . . ?
N1 C13 C12 117.8(5) . . ?
N2 C13 C12 130.8(5) . . ?
C20 C25 N1 108.1(5) . . ?
C24 C25 N1 131.0(5) . . ?
C24 C25 C20 120.9(5) . . ?
C00X C00P Ir2 115.9(4) . . ?
C01C C00P Ir2 127.1(4) . . ?
C01C C00P C00X 116.8(5) . . ?
N3 C38 N4 110.4(5) . . ?
N3 C38 C37 118.3(5) . . ?
N4 C38 C37 130.6(5) . . ?
N5 C00R C01J 107.5(5) . . ?
C01R C00R N5 131.5(5) . . ?
C01R C00R C01J 120.8(5) . . ?
C26 C37 C38 110.9(4) . . ?
C36 C37 C38 128.3(5) . . ?
C36 C37 C26 120.7(5) . . ?
C37 C26 Ir1 114.7(4) . . ?
C27 C26 Ir1 127.8(4) . . ?
C27 C26 C37 116.9(5) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(5) . . ?
C3 C2 H2 118.7 . . ?
N4 C45 C50 106.8(5) . . ?
C46 C45 N4 131.7(5) . . ?
C46 C45 C50 121.4(5) . . ?
C1 C12 C13 111.1(5) . . ?
C11 C12 C1 121.5(5) . . ?
C11 C12 C13 127.4(5) . . ?
C00P C00X C014 110.6(5) . . ?
C01Q C00X C00P 122.1(5) . . ?
C01Q C00X C014 127.2(5) . . ?
N3 C50 C45 107.5(5) . . ?
C49 C50 N3 131.6(5) . . ?
C49 C50 C45 120.8(5) . . ?
C015 C00Z H00Z 121.7 . . ?
C015 C00Z C01E 116.7(5) . . ?
C01E C00Z H00Z 121.7 . . ?
C00J C010 H010 118.8 . . ?
C00J C010 C011 122.5(5) . . ?
C011 C010 H010 118.8 . . ?
C010 C011 C01N 121.1(5) . . ?
C01O C011 C010 118.6(5) . . ?
C01O C011 C01N 120.3(5) . . ?
C25 C20 N2 106.4(5) . . ?
C21 C20 N2 131.2(5) . . ?
C21 C20 C25 122.3(5) . . ?
C50 C49 H49 121.5 . . ?
C50 C49 C48 117.1(5) . . ?
C48 C49 H49 121.5 . . ?
N7 C014 N8 111.4(5) . . ?
N7 C014 C00X 117.1(5) . . ?
N8 C014 C00X 131.1(5) . . ?
C00Z C015 N7 131.6(5) . . ?
C00Z C015 C01H 120.7(5) . . ?
C01H C015 N7 107.7(4) . . ?
C01Y C017 N6 120.1(5) . . ?
C01Y C017 C02M 120.8(5) . . ?
C02M C017 N6 119.1(5) . . ?
C01C C018 C01P 119.3(5) . . ?
C01C C018 C01X 118.7(5) . . ?
C01X C018 C01P 121.9(5) . . ?
C25 C24 H24 121.7 . . ?
C23 C24 C25 116.7(5) . . ?
C23 C24 H24 121.7 . . ?
C40 C39 N4 119.4(5) . . ?
C40 C39 C44 121.3(5) . . ?
C44 C39 N4 119.3(5) . . ?
C00P C01C H01C 118.9 . . ?
C018 C01C C00P 122.1(5) . . ?
C018 C01C H01C 118.9 . . ?
C26 C27 H27 118.6 . . ?
C26 C27 C28 122.8(5) . . ?
C28 C27 H27 118.6 . . ?
C00Z C01E H01E 119.0 . . ?
C00Z C01E C02Q 121.9(5) . . ?
C02Q C01E H01E 119.0 . . ?
C2 C3 C10 119.5(5) . . ?
C2 C3 C4 121.2(5) . . ?
C10 C3 C4 119.3(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
N8 C01H C015 106.4(5) . . ?
C023 C01H N8 130.9(5) . . ?
C023 C01H C015 122.7(5) . . ?
C00I C01I H01I 119.9 . . ?
C01O C01I C00I 120.1(5) . . ?
C01O C01I H01I 119.9 . . ?
N6 C01J C00R 106.3(5) . . ?
N6 C01J C02E 131.5(5) . . ?
C02E C01J C00R 122.1(5) . . ?
C19 C14 N2 120.5(6) . . ?
C19 C14 C15 121.0(7) . . ?
C15 C14 N2 118.5(6) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(7) . . ?
C18 C19 H19 119.6 . . ?
C02Z C01N C011 120.5(6) . . ?
C03A C01N C011 121.3(6) . . ?
C03A C01N C02Z 118.2(6) . . ?
C011 C01O H01O 119.7 . . ?
C01I C01O C011 120.5(5) . . ?
C01I C01O H01O 119.7 . . ?
C027 C01P C018 121.1(5) . . ?
C027 C01P C02I 118.8(5) . . ?
C02I C01P C018 120.1(6) . . ?
C00X C01Q H01Q 120.4 . . ?
C00X C01Q C01X 119.2(5) . . ?
C01X C01Q H01Q 120.4 . . ?
C00R C01R H01R 121.3 . . ?
C02C C01R C00R 117.4(5) . . ?
C02C C01R H01R 121.3 . . ?
C02F C01S N8 118.9(5) . . ?
C02J C01S N8 120.5(5) . . ?
C02J C01S C02F 120.4(5) . . ?
C45 C46 H46 121.5 . . ?
C47 C46 C45 117.0(5) . . ?
C47 C46 H46 121.5 . . ?
C021 C01U H01U 119.8 . . ?
C021 C01U C02P 120.5(6) . . ?
C02P C01U H01U 119.8 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.1(5) . . ?
C35 C36 H36 119.9 . . ?
C49 C48 H48 119.0 . . ?
C47 C48 C49 122.0(6) . . ?
C47 C48 H48 119.0 . . ?
C018 C01X H01X 119.5 . . ?
C01Q C01X C018 121.1(5) . . ?
C01Q C01X H01X 119.5 . . ?
C017 C01Y H01Y 120.2 . . ?
C017 C01Y C02S 119.6(6) . . ?
C02S C01Y H01Y 120.2 . . ?
C3 C10 H10 120.2 . . ?
C11 C10 C3 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C20 C21 H21 121.5 . . ?
C20 C21 C22 117.1(6) . . ?
C22 C21 H21 121.5 . . ?
C01U C021 H021 119.9 . . ?
C01U C021 C02F 120.2(6) . . ?
C02F C021 H021 119.9 . . ?
C27 C28 C35 119.3(5) . . ?
C27 C28 C29 120.1(5) . . ?
C35 C28 C29 120.5(5) . . ?
C01H C023 H023 122.1 . . ?
C02Q C023 C01H 115.8(6) . . ?
C02Q C023 H023 122.1 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(6) . . ?
C41 C40 H40 120.1 . . ?
C24 C23 H23 118.9 . . ?
C24 C23 C22 122.2(6) . . ?
C22 C23 H23 118.9 . . ?
C21 C22 C23 120.8(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C01P C027 H027 119.1 . . ?
C01P C027 C02K 121.8(6) . . ?
C02K C027 H027 119.1 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(6) . . ?
C44 C43 H43 120.2 . . ?
C36 C35 C28 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C28 C35 H35 120.0 . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C4 121.5(7) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.8(6) . . ?
C48 C47 H47 119.1 . . ?
C01R C02C H02C 119.3 . . ?
C01R C02C C02N 121.4(5) . . ?
C02N C02C H02C 119.3 . . ?
C9 C4 C3 121.2(6) . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 C9 117.6(6) . . ?
C01J C02E H02E 121.7 . . ?
C02N C02E C01J 116.5(5) . . ?
C02N C02E H02E 121.7 . . ?
C01S C02F H02F 120.3 . . ?
C021 C02F C01S 119.4(6) . . ?
C021 C02F H02F 120.3 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0(6) . . ?
C41 C42 H42 120.0 . . ?
C02S C02H H02H 119.7 . . ?
C02S C02H C03B 120.6(6) . . ?
C03B C02H H02H 119.7 . . ?
C01P C02I H02I 120.3 . . ?
C01P C02I C02O 119.4(6) . . ?
C02O C02I H02I 120.3 . . ?
C01S C02J H02J 120.5 . . ?
C02P C02J C01S 119.0(5) . . ?
C02P C02J H02J 120.5 . . ?
C027 C02K H02K 120.7 . . ?
C02V C02K C027 118.6(7) . . ?
C02V C02K H02K 120.7 . . ?
C39 C44 C43 119.2(6) . . ?
C39 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C017 C02M H02M 120.5 . . ?
C017 C02M C03B 119.0(6) . . ?
C03B C02M H02M 120.5 . . ?
C02C C02N H02N 119.1 . . ?
C02E C02N C02C 121.8(5) . . ?
C02E C02N H02N 119.1 . . ?
C02I C02O H02O 120.0 . . ?
C02V C02O C02I 120.0(6) . . ?
C02V C02O H02O 120.0 . . ?
C01U C02P H02P 119.8 . . ?
C02J C02P C01U 120.5(6) . . ?
C02J C02P H02P 119.8 . . ?
C01E C02Q H02Q 119.0 . . ?
C023 C02Q C01E 122.1(6) . . ?
C023 C02Q H02Q 119.0 . . ?
C01Y C02S H02S 119.9 . . ?
C02H C02S C01Y 120.2(6) . . ?
C02H C02S H02S 119.9 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(7) . . ?
C02K C02V H02V 119.3 . . ?
C02O C02V C02K 121.4(6) . . ?
C02O C02V H02V 119.3 . . ?
C30 C29 C28 119.4(5) . . ?
C34 C29 C28 123.1(6) . . ?
C34 C29 C30 117.5(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C14 C15 H15 121.2 . . ?
C14 C15 C16 117.6(7) . . ?
C16 C15 H15 121.2 . . ?
C01N C02Z H02Z 119.0 . . ?
C01N C02Z C038 122.0(8) . . ?
C038 C02Z H02Z 119.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(6) . . ?
C31 C30 H30 119.4 . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0(6) . . ?
C7 C8 H8 120.0 . . ?
C29 C34 H34 119.6 . . ?
C29 C34 C33 120.8(7) . . ?
C33 C34 H34 119.6 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(7) . . ?
C7 C6 H6 119.7 . . ?
C8 C7 H7 120.3 . . ?
C6 C7 C8 119.4(6) . . ?
C6 C7 H7 120.3 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(7) . . ?
C32 C31 H31 119.9 . . ?
C02Z C038 H038 120.8 . . ?
C03G C038 C02Z 118.3(8) . . ?
C03G C038 H038 120.8 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C01N C03A H03A 120.0 . . ?
C01N C03A C03H 120.0(7) . . ?
C03H C03A H03A 120.0 . . ?
C02H C03B C02M 119.7(6) . . ?
C02H C03B H03B 120.2 . . ?
C02M C03B H03B 120.2 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.7(7) . . ?
C32 C33 H33 119.7 . . ?
Cl07 C03E H03C 108.2 . . ?
Cl07 C03E H03D 108.2 . . ?
Cl00 C03E Cl07 116.3(4) . . ?
Cl00 C03E H03C 108.2 . . ?
Cl00 C03E H03D 108.2 . . ?
H03C C03E H03D 107.4 . . ?
H03E C03E H03F 107.9 . . ?
Cl5 C03E H03E 109.1 . . ?
Cl5 C03E H03F 109.1 . . ?
Cl6 C03E H03E 109.1 . . ?
Cl6 C03E H03F 109.1 . . ?
Cl6 C03E Cl5 112.4(4) . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C038 C03G H03G 119.7 . . ?
C03H C03G C038 120.6(7) . . ?
C03H C03G H03G 119.7 . . ?
C03A C03H H03H 119.6 . . ?
C03G C03H C03A 120.9(8) . . ?
C03G C03H H03H 119.6 . . ?
Cl06 C03K H03I 107.8 . . ?
Cl06 C03K H03J 107.8 . . ?
Cl3 C03K Cl06 118.1(7) . . ?
Cl3 C03K H03I 107.8 . . ?
Cl3 C03K H03J 107.8 . . ?
H03I C03K H03J 107.1 . . ?
Cl06 C51 H51A 107.2 . . ?
Cl06 C51 H51B 107.2 . . ?
Cl3 C51 Cl06 120.4(16) . . ?
Cl3 C51 H51A 107.2 . . ?
Cl3 C51 H51B 107.2 . . ?
H51A C51 H51B 106.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C13 N2 177.4(3) . . . . ?
Ir1 N1 C13 C12 -7.2(6) . . . . ?
Ir1 N1 C25 C20 -178.1(4) . . . . ?
Ir1 N1 C25 C24 5.7(9) . . . . ?
Ir1 N3 C38 N4 -175.7(3) . . . . ?
Ir1 N3 C38 C37 -3.8(6) . . . . ?
Ir1 N3 C50 C45 173.0(4) . . . . ?
Ir1 N3 C50 C49 -3.0(9) . . . . ?
Ir1 C1 C2 C3 171.4(4) . . . . ?
Ir1 C1 C12 C13 8.3(6) . . . . ?
Ir1 C1 C12 C11 -173.5(4) . . . . ?
Ir1 C26 C27 C28 168.2(4) . . . . ?
Ir2 N5 C00H C00I 0.0(6) . . . . ?
Ir2 N5 C00H N6 -171.6(3) . . . . ?
Ir2 N5 C00R C01J 166.7(4) . . . . ?
Ir2 N5 C00R C01R -7.3(10) . . . . ?
Ir2 N7 C014 N8 175.9(3) . . . . ?
Ir2 N7 C014 C00X -10.4(6) . . . . ?
Ir2 N7 C015 C00Z 4.6(10) . . . . ?
Ir2 N7 C015 C01H -175.7(4) . . . . ?
Ir2 C00J C010 C011 171.1(4) . . . . ?
Ir2 C00P C00X C014 11.7(6) . . . . ?
Ir2 C00P C00X C01Q -172.3(5) . . . . ?
Ir2 C00P C01C C018 172.3(4) . . . . ?
N1 C13 C12 C1 -0.6(7) . . . . ?
N1 C13 C12 C11 -178.7(5) . . . . ?
N1 C25 C20 N2 -1.2(6) . . . . ?
N1 C25 C20 C21 179.3(5) . . . . ?
N1 C25 C24 C23 177.2(5) . . . . ?
N5 C00H C00I C00J -6.2(7) . . . . ?
N5 C00H C00I C01I 176.4(5) . . . . ?
N5 C00H N6 C017 -176.5(5) . . . . ?
N5 C00H N6 C01J 3.2(6) . . . . ?
N5 C00R C01J N6 0.3(6) . . . . ?
N5 C00R C01J C02E -175.9(5) . . . . ?
N5 C00R C01R C02C 172.8(6) . . . . ?
N7 C015 C01H N8 -1.3(6) . . . . ?
N7 C015 C01H C023 179.2(5) . . . . ?
N3 C38 C37 C26 -6.5(7) . . . . ?
N3 C38 C37 C36 177.6(5) . . . . ?
N3 C50 C49 C48 174.5(5) . . . . ?
N2 C13 C12 C1 173.7(5) . . . . ?
N2 C13 C12 C11 -4.4(10) . . . . ?
N2 C20 C21 C22 -176.7(6) . . . . ?
N2 C14 C19 C18 -179.9(6) . . . . ?
N2 C14 C15 C16 178.2(6) . . . . ?
N8 C01H C023 C02Q -176.3(6) . . . . ?
N8 C01S C02F C021 177.0(5) . . . . ?
N8 C01S C02J C02P -177.5(5) . . . . ?
C00H N5 C00R C01J 1.6(6) . . . . ?
C00H N5 C00R C01R -172.4(6) . . . . ?
C00H C00I C00J Ir2 9.8(6) . . . . ?
C00H C00I C00J C010 -177.4(5) . . . . ?
C00H C00I C01I C01O 177.9(5) . . . . ?
C00H N6 C017 C01Y 87.1(8) . . . . ?
C00H N6 C017 C02M -93.2(7) . . . . ?
C00H N6 C01J C00R -2.1(6) . . . . ?
C00H N6 C01J C02E 173.6(6) . . . . ?
C00I C00H N6 C017 13.8(10) . . . . ?
C00I C00H N6 C01J -166.5(6) . . . . ?
C00I C00J C010 C011 -0.8(8) . . . . ?
C00I C01I C01O C011 -1.0(9) . . . . ?
C00J C00I C01I C01O 0.8(9) . . . . ?
C00J C010 C011 C01N -177.8(5) . . . . ?
C00J C010 C011 C01O 0.5(8) . . . . ?
N6 C00H C00I C00J 162.9(6) . . . . ?
N6 C00H C00I C01I -14.4(10) . . . . ?
N6 C017 C01Y C02S 178.9(6) . . . . ?
N6 C017 C02M C03B 179.7(6) . . . . ?
N6 C01J C02E C02N -173.5(6) . . . . ?
N4 C38 C37 C26 163.5(5) . . . . ?
N4 C38 C37 C36 -12.4(10) . . . . ?
N4 C45 C50 N3 0.1(6) . . . . ?
N4 C45 C50 C49 176.7(5) . . . . ?
N4 C45 C46 C47 -174.8(6) . . . . ?
N4 C39 C40 C41 174.7(6) . . . . ?
N4 C39 C44 C43 -175.3(5) . . . . ?
C1 C2 C3 C10 2.2(8) . . . . ?
C1 C2 C3 C4 -175.7(5) . . . . ?
C1 C12 C11 C10 0.1(8) . . . . ?
C13 N1 C25 C20 2.6(6) . . . . ?
C13 N1 C25 C24 -173.5(6) . . . . ?
C13 N2 C20 C25 -0.7(6) . . . . ?
C13 N2 C20 C21 178.8(6) . . . . ?
C13 N2 C14 C19 -85.9(9) . . . . ?
C13 N2 C14 C15 93.5(8) . . . . ?
C13 C12 C11 C10 178.0(5) . . . . ?
C25 N1 C13 N2 -3.2(6) . . . . ?
C25 N1 C13 C12 172.3(5) . . . . ?
C25 C20 C21 C22 2.7(9) . . . . ?
C25 C24 C23 C22 2.3(9) . . . . ?
C00P C00X C014 N7 -0.7(7) . . . . ?
C00P C00X C014 N8 171.6(5) . . . . ?
C00P C00X C01Q C01X -1.2(9) . . . . ?
C38 N3 C50 C45 0.9(6) . . . . ?
C38 N3 C50 C49 -175.1(6) . . . . ?
C38 N4 C45 C50 -1.1(6) . . . . ?
C38 N4 C45 C46 175.1(6) . . . . ?
C38 N4 C39 C40 -85.9(7) . . . . ?
C38 N4 C39 C44 91.2(7) . . . . ?
C38 C37 C26 Ir1 14.0(6) . . . . ?
C38 C37 C26 C27 -174.6(5) . . . . ?
C38 C37 C36 C35 175.3(5) . . . . ?
C00R N5 C00H C00I 168.6(5) . . . . ?
C00R N5 C00H N6 -3.0(6) . . . . ?
C00R C01J C02E C02N 1.7(9) . . . . ?
C00R C01R C02C C02N 1.6(9) . . . . ?
C37 C26 C27 C28 -1.9(8) . . . . ?
C37 C36 C35 C28 -1.0(8) . . . . ?
C26 C37 C36 C35 -0.2(8) . . . . ?
C26 C27 C28 C35 0.8(8) . . . . ?
C26 C27 C28 C29 -176.9(5) . . . . ?
C2 C1 C12 C13 -177.9(5) . . . . ?
C2 C1 C12 C11 0.4(8) . . . . ?
C2 C3 C10 C11 -1.7(9) . . . . ?
C2 C3 C4 C9 -142.8(6) . . . . ?
C2 C3 C4 C5 39.5(8) . . . . ?
C45 N4 C38 N3 1.7(6) . . . . ?
C45 N4 C38 C37 -168.9(6) . . . . ?
C45 N4 C39 C40 91.7(8) . . . . ?
C45 N4 C39 C44 -91.3(7) . . . . ?
C45 C50 C49 C48 -1.1(8) . . . . ?
C45 C46 C47 C48 -0.8(9) . . . . ?
C12 C1 C2 C3 -1.5(8) . . . . ?
C12 C11 C10 C3 0.6(9) . . . . ?
C00X C00P C01C C018 -2.4(8) . . . . ?
C00X C01Q C01X C018 -1.5(9) . . . . ?
C50 N3 C38 N4 -1.7(6) . . . . ?
C50 N3 C38 C37 170.3(5) . . . . ?
C50 C45 C46 C47 0.9(9) . . . . ?
C50 C49 C48 C47 1.2(9) . . . . ?
C00Z C015 C01H N8 178.5(5) . . . . ?
C00Z C015 C01H C023 -1.0(9) . . . . ?
C00Z C01E C02Q C023 0.0(10) . . . . ?
C010 C011 C01N C02Z 137.5(6) . . . . ?
C010 C011 C01N C03A -42.3(8) . . . . ?
C010 C011 C01O C01I 0.4(9) . . . . ?
C011 C01N C02Z C038 179.8(6) . . . . ?
C011 C01N C03A C03H 179.3(6) . . . . ?
C20 N2 C13 N1 2.5(6) . . . . ?
C20 N2 C13 C12 -172.2(5) . . . . ?
C20 N2 C14 C19 92.1(8) . . . . ?
C20 N2 C14 C15 -88.5(8) . . . . ?
C20 C25 C24 C23 1.4(8) . . . . ?
C20 C21 C22 C23 1.1(9) . . . . ?
C49 C48 C47 C46 -0.2(10) . . . . ?
C014 N7 C015 C00Z -177.3(6) . . . . ?
C014 N7 C015 C01H 2.5(6) . . . . ?
C014 N8 C01H C015 -0.3(6) . . . . ?
C014 N8 C01H C023 179.1(6) . . . . ?
C014 N8 C01S C02F 80.0(7) . . . . ?
C014 N8 C01S C02J -105.2(7) . . . . ?
C014 C00X C01Q C01X 174.1(6) . . . . ?
C015 N7 C014 N8 -2.7(6) . . . . ?
C015 N7 C014 C00X 171.0(5) . . . . ?
C015 C00Z C01E C02Q 2.2(8) . . . . ?
C015 C01H C023 C02Q 3.0(9) . . . . ?
C017 N6 C01J C00R 177.6(5) . . . . ?
C017 N6 C01J C02E -6.7(10) . . . . ?
C017 C01Y C02S C02H 2.1(10) . . . . ?
C017 C02M C03B C02H 0.8(10) . . . . ?
C018 C01P C027 C02K -179.1(6) . . . . ?
C018 C01P C02I C02O 178.7(5) . . . . ?
C24 C25 C20 N2 175.5(5) . . . . ?
C24 C25 C20 C21 -4.0(9) . . . . ?
C24 C23 C22 C21 -3.6(9) . . . . ?
C39 N4 C38 N3 179.7(5) . . . . ?
C39 N4 C38 C37 9.1(9) . . . . ?
C39 N4 C45 C50 -179.0(5) . . . . ?
C39 N4 C45 C46 -2.9(10) . . . . ?
C39 C40 C41 C42 0.5(11) . . . . ?
C01C C00P C00X C014 -172.9(5) . . . . ?
C01C C00P C00X C01Q 3.1(8) . . . . ?
C01C C018 C01P C027 39.3(8) . . . . ?
C01C C018 C01P C02I -138.1(6) . . . . ?
C01C C018 C01X C01Q 2.1(9) . . . . ?
C27 C28 C35 C36 0.7(8) . . . . ?
C27 C28 C29 C30 43.8(8) . . . . ?
C27 C28 C29 C34 -136.0(6) . . . . ?
C01E C00Z C015 N7 178.1(5) . . . . ?
C01E C00Z C015 C01H -1.6(8) . . . . ?
C3 C4 C5 C6 176.5(6) . . . . ?
C01H N8 C014 N7 1.9(6) . . . . ?
C01H N8 C014 C00X -170.7(6) . . . . ?
C01H N8 C01S C02F -93.3(7) . . . . ?
C01H N8 C01S C02J 81.4(7) . . . . ?
C01H C023 C02Q C01E -2.5(9) . . . . ?
C01I C00I C00J Ir2 -172.7(4) . . . . ?
C01I C00I C00J C010 0.1(8) . . . . ?
C01J N6 C017 C01Y -92.6(7) . . . . ?
C01J N6 C017 C02M 87.2(7) . . . . ?
C01J C00R C01R C02C -0.5(8) . . . . ?
C01J C02E C02N C02C -0.6(10) . . . . ?
C14 N2 C13 N1 -179.3(5) . . . . ?
C14 N2 C13 C12 6.1(10) . . . . ?
C14 N2 C20 C25 -179.1(5) . . . . ?
C14 N2 C20 C21 0.4(10) . . . . ?
C14 C19 C18 C17 1.5(11) . . . . ?
C14 C15 C16 C17 2.0(11) . . . . ?
C19 C14 C15 C16 -2.4(11) . . . . ?
C01N C011 C01O C01I 178.7(5) . . . . ?
C01N C02Z C038 C03G 0.9(10) . . . . ?
C01N C03A C03H C03G 1.0(11) . . . . ?
C01O C011 C01N C02Z -40.7(8) . . . . ?
C01O C011 C01N C03A 139.4(6) . . . . ?
C01P C018 C01C C00P -178.1(5) . . . . ?
C01P C018 C01X C01Q -179.9(6) . . . . ?
C01P C027 C02K C02V 1.6(10) . . . . ?
C01P C02I C02O C02V -0.7(9) . . . . ?
C01Q C00X C014 N7 -176.4(6) . . . . ?
C01Q C00X C014 N8 -4.1(10) . . . . ?
C01R C00R C01J N6 175.1(5) . . . . ?
C01R C00R C01J C02E -1.2(9) . . . . ?
C01R C02C C02N C02E -1.0(10) . . . . ?
C01S N8 C014 N7 -172.3(5) . . . . ?
C01S N8 C014 C00X 15.1(10) . . . . ?
C01S N8 C01H C015 174.2(5) . . . . ?
C01S N8 C01H C023 -6.4(10) . . . . ?
C01S C02J C02P C01U 1.4(8) . . . . ?
C46 C45 C50 N3 -176.5(5) . . . . ?
C46 C45 C50 C49 0.1(9) . . . . ?
C01U C021 C02F C01S -0.2(8) . . . . ?
C36 C37 C26 Ir1 -169.7(4) . . . . ?
C36 C37 C26 C27 1.6(8) . . . . ?
C01X C018 C01C C00P -0.1(8) . . . . ?
C01X C018 C01P C027 -138.6(6) . . . . ?
C01X C018 C01P C02I 43.9(8) . . . . ?
C01Y C017 C02M C03B -0.6(10) . . . . ?
C10 C3 C4 C9 39.3(8) . . . . ?
C10 C3 C4 C5 -138.4(6) . . . . ?
C021 C01U C02P C02J 0.8(9) . . . . ?
C28 C29 C30 C31 -179.3(6) . . . . ?
C28 C29 C34 C33 179.1(6) . . . . ?
C40 C39 C44 C43 1.7(9) . . . . ?
C027 C01P C02I C02O 1.2(9) . . . . ?
C027 C02K C02V C02O -1.0(10) . . . . ?
C43 C42 C41 C40 1.9(11) . . . . ?
C35 C28 C29 C30 -133.8(6) . . . . ?
C35 C28 C29 C34 46.4(8) . . . . ?
C9 C4 C5 C6 -1.3(10) . . . . ?
C9 C8 C7 C6 -2.2(11) . . . . ?
C4 C3 C10 C11 176.3(5) . . . . ?
C4 C9 C8 C7 0.7(10) . . . . ?
C4 C5 C6 C7 -0.1(11) . . . . ?
C02F C01S C02J C02P -2.9(8) . . . . ?
C42 C43 C44 C39 0.8(9) . . . . ?
C02I C01P C027 C02K -1.7(10) . . . . ?
C02I C02O C02V C02K 0.6(10) . . . . ?
C02J C01S C02F C021 2.3(8) . . . . ?
C44 C39 C40 C41 -2.3(10) . . . . ?
C44 C43 C42 C41 -2.5(10) . . . . ?
C02M C017 C01Y C02S -0.9(10) . . . . ?
C02P C01U C021 C02F -1.4(9) . . . . ?
C02S C02H C03B C02M 0.4(10) . . . . ?
C29 C28 C35 C36 178.4(5) . . . . ?
C29 C30 C31 C32 -0.2(10) . . . . ?
C29 C34 C33 C32 0.7(11) . . . . ?
C5 C6 C7 C8 1.9(11) . . . . ?
C15 C14 C19 C18 0.7(12) . . . . ?
C02Z C01N C03A C03H -0.6(9) . . . . ?
C02Z C038 C03G C03H -0.5(11) . . . . ?
C30 C29 C34 C33 -0.7(10) . . . . ?
C30 C31 C32 C33 0.2(11) . . . . ?
C18 C17 C16 C15 0.1(12) . . . . ?
C8 C9 C4 C3 -176.8(6) . . . . ?
C8 C9 C4 C5 1.0(10) . . . . ?
C34 C29 C30 C31 0.5(9) . . . . ?
C31 C32 C33 C34 -0.4(11) . . . . ?
C038 C03G C03H C03A -0.4(11) . . . . ?
C03A C01N C02Z C038 -0.3(9) . . . . ?
C03B C02H C02S C01Y -1.9(10) . . . . ?
C16 C17 C18 C19 -1.9(11) . . . . ?

_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 -0.922 -0.922 0.000 680.6 208.8 ?
2 0.200 0.408 0.500 7.3 0.8 ?
3 0.800 0.592 0.500 7.3 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'
