# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 2344113'
loop_
_audit_author_name
_audit_author_address
PHTHZICZ
;Nanjing University
China
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H45 Ir N4 O2 S2'
_chemical_formula_sum            'C61 H45 Ir N4 O2 S2'
_chemical_formula_weight         1122.33
_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 0.0137 0.0067 '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 -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   16.2630(8)
_cell_length_b                   16.9870(9)
_cell_length_c                   21.3893(11)
_cell_angle_alpha                89.937(3)
_cell_angle_beta                 85.461(3)
_cell_angle_gamma                81.121(2)
_cell_volume                     5819.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9088
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.90
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5926
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0950 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.7895.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85178
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.980
_diffrn_reflns_theta_min         1.803
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16369
_reflns_number_total             21110
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         21110
_refine_ls_number_restraints     966
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.079
_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)+(0.0450P)²+4.2739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0957
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29),
  C30(H30), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C49(H49),
 C57(H57), C58(H58), C59(H59), C60(H60), C63(H63), C64(H64), C65(H65), C66(H66),
  C70(H70), C76(H76), C77(H77), C78(H78), C79(H79), C83(H83), C84(H84),
 C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C94(H94), C95(H95),
  C96(H96), C97(H97), C104(H104), C108(H108), C109(H109), C110(H110),
 C111(H111), C117(H117)
3.b Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C52(H52a,H52b,
 H52c), C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C112(H11a,H11b,H11c),
 C113(H11d,H11e,H11f), C115(H11g,H11h,H11i), C120(H12a,H12b,H12c), C121(H12d,
 H12e,H12f), C122(H12g,H12h,H12i)
;
_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 0.66556(2) 0.61376(2) 0.69870(2) 0.02721(5) Uani 1 1 d . U . . .
S1 S 0.55685(7) 0.57258(7) 0.51933(5) 0.0428(3) Uani 1 1 d . U . . .
S2 S 0.73852(8) 0.65253(8) 0.88980(5) 0.0483(3) Uani 1 1 d . U . . .
O1 O 0.69463(17) 0.70715(16) 0.63817(12) 0.0361(6) Uani 1 1 d . U . . .
O2 O 0.58348(16) 0.70244(16) 0.75255(12) 0.0357(6) Uani 1 1 d . U . . .
N1 N 0.9421(2) 0.4329(2) 0.5844(2) 0.0555(10) Uani 1 1 d . U . . .
N2 N 0.58579(19) 0.59987(18) 0.63303(13) 0.0292(7) Uani 1 1 d . U . . .
N3 N 0.5123(2) 0.3811(2) 0.80683(15) 0.0381(8) Uani 1 1 d . U . . .
N4 N 0.73606(19) 0.63510(19) 0.77046(14) 0.0315(7) Uani 1 1 d . U . . .
C1 C 0.8901(3) 0.4783(3) 0.6824(2) 0.0445(10) Uani 1 1 d . U . . .
C2 C 0.8949(3) 0.4884(3) 0.7464(2) 0.0501(11) Uani 1 1 d . U . . .
H2 H 0.848219 0.514980 0.771745 0.060 Uiso 1 1 calc R . . . .
C3 C 0.9686(3) 0.4592(3) 0.7731(3) 0.0648(14) Uani 1 1 d . U . . .
H3 H 0.972288 0.465180 0.816921 0.078 Uiso 1 1 calc R . . . .
C4 C 1.0376(3) 0.4208(3) 0.7353(3) 0.0705(15) Uani 1 1 d . U . . .
H4 H 1.087887 0.402339 0.754250 0.085 Uiso 1 1 calc R . . . .
C5 C 1.0353(3) 0.4092(3) 0.6734(3) 0.0650(14) Uani 1 1 d . U . . .
H5 H 1.082932 0.382638 0.649119 0.078 Uiso 1 1 calc R . . . .
C6 C 0.9622(3) 0.4367(3) 0.6456(3) 0.0526(12) Uani 1 1 d . U . . .
C7 C 0.8244(2) 0.5002(2) 0.6397(2) 0.0383(9) Uani 1 1 d . U . . .
C8 C 0.8618(3) 0.4695(3) 0.5817(2) 0.0468(11) Uani 1 1 d . U . . .
C9 C 0.8347(3) 0.4724(3) 0.5219(2) 0.0463(11) Uani 1 1 d . U . . .
C10 C 0.9073(3) 0.4328(3) 0.4824(3) 0.0578(12) Uani 1 1 d . U . . .
C11 C 0.9725(3) 0.4097(3) 0.5222(3) 0.0598(13) Uani 1 1 d . U . . .
C12 C 1.0514(4) 0.3724(3) 0.4992(3) 0.0736(16) Uani 1 1 d . U . . .
H12 H 1.094899 0.357093 0.525972 0.088 Uiso 1 1 calc R . . . .
C13 C 1.0625(4) 0.3587(3) 0.4344(3) 0.0834(19) Uani 1 1 d . U . . .
H13 H 1.115680 0.334047 0.416707 0.100 Uiso 1 1 calc R . . . .
C14 C 1.0010(4) 0.3791(4) 0.3960(3) 0.0818(18) Uani 1 1 d . U . . .
H14 H 1.011781 0.367833 0.352398 0.098 Uiso 1 1 calc R . . . .
C15 C 0.9219(4) 0.4163(3) 0.4187(3) 0.0684(15) Uani 1 1 d . U . . .
H15 H 0.879069 0.430147 0.391180 0.082 Uiso 1 1 calc R . . . .
C16 C 0.7538(3) 0.5095(3) 0.51966(19) 0.0402(10) Uani 1 1 d . U . . .
H16 H 0.727784 0.513903 0.481321 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7105(2) 0.5409(2) 0.57634(19) 0.0351(9) Uani 1 1 d . U . . .
C18 C 0.7419(2) 0.5414(2) 0.63802(18) 0.0334(9) Uani 1 1 d . U . . .
C19 C 0.6241(2) 0.5732(2) 0.57868(17) 0.0320(8) Uani 1 1 d . U . . .
C20 C 0.4722(3) 0.6073(3) 0.57237(19) 0.0383(9) Uani 1 1 d . U . . .
C21 C 0.3877(3) 0.6214(3) 0.5624(2) 0.0473(11) Uani 1 1 d . U . . .
H21 H 0.369252 0.612714 0.522291 0.057 Uiso 1 1 calc R . . . .
C22 C 0.3318(3) 0.6484(3) 0.6121(2) 0.0534(12) Uani 1 1 d . U . . .
H22 H 0.273853 0.658273 0.606074 0.064 Uiso 1 1 calc R . . . .
C23 C 0.3580(3) 0.6616(3) 0.6715(2) 0.0467(11) Uani 1 1 d . U . . .
H23 H 0.318253 0.681028 0.705058 0.056 Uiso 1 1 calc R . . . .
C24 C 0.4424(3) 0.6461(2) 0.6811(2) 0.0384(9) Uani 1 1 d . U . . .
H24 H 0.460728 0.653700 0.721418 0.046 Uiso 1 1 calc R . . . .
C25 C 0.4994(2) 0.6196(2) 0.63146(18) 0.0323(8) Uani 1 1 d . U . . .
C26 C 0.5195(3) 0.4071(3) 0.9109(2) 0.0392(9) Uani 1 1 d . U . . .
C27 C 0.5041(3) 0.3949(3) 0.9747(2) 0.0461(11) Uani 1 1 d . U . . .
H27 H 0.524984 0.426412 1.004666 0.055 Uiso 1 1 calc R . . . .
C28 C 0.4573(3) 0.3357(3) 0.9941(2) 0.0543(12) Uani 1 1 d . U . . .
H28 H 0.446916 0.326678 1.037618 0.065 Uiso 1 1 calc R . . . .
C29 C 0.4261(3) 0.2901(3) 0.9514(2) 0.0581(13) Uani 1 1 d . U . . .
H29 H 0.393815 0.250741 0.966221 0.070 Uiso 1 1 calc R . . . .
C30 C 0.4403(3) 0.2999(3) 0.8873(2) 0.0495(11) Uani 1 1 d . U . . .
H30 H 0.418158 0.268539 0.858029 0.059 Uiso 1 1 calc R . . . .
C31 C 0.4884(3) 0.3576(2) 0.8677(2) 0.0402(10) Uani 1 1 d . U . . .
C32 C 0.5652(3) 0.4630(2) 0.87425(19) 0.0361(9) Uani 1 1 d . U . . .
C33 C 0.5559(2) 0.4427(2) 0.81247(18) 0.0335(9) Uani 1 1 d . U . . .
C34 C 0.5876(2) 0.4694(2) 0.75554(18) 0.0309(8) Uani 1 1 d . U . . .
C35 C 0.6322(2) 0.5340(2) 0.76000(17) 0.0298(8) Uani 1 1 d . U . . .
C36 C 0.6479(2) 0.5531(2) 0.82358(18) 0.0326(9) Uani 1 1 d . U . . .
C37 C 0.6156(2) 0.5206(2) 0.88002(18) 0.0361(9) Uani 1 1 d . U . . .
H37 H 0.628216 0.537749 0.919933 0.043 Uiso 1 1 calc R . . . .
C38 C 0.5797(3) 0.4024(2) 0.64508(19) 0.0404(10) Uani 1 1 d . U . . .
H38 H 0.609652 0.437203 0.620953 0.048 Uiso 1 1 calc R . . . .
C39 C 0.5633(2) 0.4142(2) 0.70932(18) 0.0327(9) Uani 1 1 d . U . . .
C40 C 0.5181(3) 0.3597(2) 0.74294(19) 0.0369(9) Uani 1 1 d . U . . .
C41 C 0.4897(3) 0.2979(3) 0.7145(2) 0.0472(11) Uani 1 1 d . U . . .
H41 H 0.459413 0.262724 0.737984 0.057 Uiso 1 1 calc R . . . .
C42 C 0.5069(3) 0.2886(3) 0.6504(2) 0.0527(12) Uani 1 1 d . U . . .
H42 H 0.487357 0.246686 0.629350 0.063 Uiso 1 1 calc R . . . .
C43 C 0.5518(3) 0.3390(3) 0.6163(2) 0.0490(11) Uani 1 1 d . U . . .
H43 H 0.563971 0.330328 0.572466 0.059 Uiso 1 1 calc R . . . .
C44 C 0.6775(4) 0.8249(3) 0.5796(3) 0.0685(15) Uani 1 1 d . U . . .
C45 C 0.6252(5) 0.9053(4) 0.5747(3) 0.098(2) Uani 1 1 d . U . . .
H45A H 0.639859 0.929080 0.534395 0.148 Uiso 1 1 calc GR . . . .
H45B H 0.635603 0.939872 0.608956 0.148 Uiso 1 1 calc GR . . . .
H45C H 0.566002 0.899480 0.577651 0.148 Uiso 1 1 calc GR . . . .
C46 C 0.7669(5) 0.8347(5) 0.5763(4) 0.128(3) Uani 1 1 d . U . . .
H46A H 0.780923 0.862892 0.537887 0.192 Uiso 1 1 calc GR . . . .
H46B H 0.801678 0.782093 0.576017 0.192 Uiso 1 1 calc GR . . . .
H46C H 0.777220 0.865404 0.612859 0.192 Uiso 1 1 calc GR . . . .
C47 C 0.6664(7) 0.7726(4) 0.5238(3) 0.144(4) Uani 1 1 d . U . . .
H47A H 0.607904 0.764682 0.524470 0.216 Uiso 1 1 calc GR . . . .
H47B H 0.702097 0.720868 0.526517 0.216 Uiso 1 1 calc GR . . . .
H47C H 0.682060 0.798653 0.484742 0.216 Uiso 1 1 calc GR . . . .
C48 C 0.6571(3) 0.7781(3) 0.6393(2) 0.0438(10) Uani 1 1 d . U . . .
C49 C 0.6026(3) 0.8128(3) 0.6882(2) 0.0503(12) Uani 1 1 d . U . . .
H49 H 0.582628 0.868042 0.684211 0.060 Uiso 1 1 calc R . . . .
C50 C 0.5733(3) 0.7770(3) 0.7423(2) 0.0400(10) Uani 1 1 d . U . . .
C51 C 0.5230(3) 0.8290(3) 0.7952(2) 0.0534(12) Uani 1 1 d . U . . .
C52 C 0.4503(3) 0.8826(3) 0.7702(3) 0.0651(15) Uani 1 1 d . U . . .
H52A H 0.471355 0.920276 0.740503 0.098 Uiso 1 1 calc GR . . . .
H52B H 0.416467 0.912170 0.804992 0.098 Uiso 1 1 calc GR . . . .
H52C H 0.416004 0.850255 0.748730 0.098 Uiso 1 1 calc GR . . . .
C53 C 0.5814(4) 0.8825(4) 0.8210(3) 0.103(2) Uani 1 1 d . U . . .
H53A H 0.626641 0.849310 0.840893 0.155 Uiso 1 1 calc GR . . . .
H53B H 0.549621 0.920123 0.852050 0.155 Uiso 1 1 calc GR . . . .
H53C H 0.605120 0.912129 0.786503 0.155 Uiso 1 1 calc GR . . . .
C54 C 0.4890(5) 0.7766(4) 0.8453(3) 0.113(3) Uani 1 1 d . U . . .
H54A H 0.452035 0.744266 0.826873 0.170 Uiso 1 1 calc GR . . . .
H54B H 0.457654 0.810194 0.879101 0.170 Uiso 1 1 calc GR . . . .
H54C H 0.535460 0.741619 0.862308 0.170 Uiso 1 1 calc GR . . . .
C55 C 0.7049(2) 0.6102(2) 0.82461(18) 0.0347(9) Uani 1 1 d . U . . .
C56 C 0.7971(3) 0.7089(3) 0.8406(2) 0.0458(10) Uani 1 1 d . U . . .
C57 C 0.8445(3) 0.7662(3) 0.8565(3) 0.0641(14) Uani 1 1 d . U . . .
H57 H 0.848774 0.779412 0.899134 0.077 Uiso 1 1 calc R . . . .
C58 C 0.8847(3) 0.8031(4) 0.8090(3) 0.0712(15) Uani 1 1 d . U . . .
H58 H 0.916728 0.843029 0.818875 0.085 Uiso 1 1 calc R . . . .
C59 C 0.8795(3) 0.7831(3) 0.7465(3) 0.0631(14) Uani 1 1 d . U . . .
H59 H 0.909775 0.808164 0.714535 0.076 Uiso 1 1 calc R . . . .
C60 C 0.8312(3) 0.7274(3) 0.7299(2) 0.0472(11) Uani 1 1 d . U . . .
H60 H 0.826900 0.714896 0.687158 0.057 Uiso 1 1 calc R . . . .
C61 C 0.7892(2) 0.6905(2) 0.77752(19) 0.0359(9) Uani 1 1 d . U . . .
Ir2 Ir 0.17023(2) 0.15341(2) 0.81409(2) 0.03175(6) Uani 1 1 d . U . . .
S3 S 0.28566(9) 0.09728(8) 0.62035(6) 0.0563(3) Uani 1 1 d . U . . .
S4 S 0.04353(8) 0.23294(9) 0.99999(6) 0.0580(3) Uani 1 1 d . U . . .
O3 O 0.15886(16) 0.03204(16) 0.79703(13) 0.0382(6) Uani 1 1 d . U . . .
O4 O 0.25573(16) 0.11088(16) 0.88159(13) 0.0379(7) Uani 1 1 d . U . . .
N5 N 0.2536(2) 0.13404(19) 0.73748(15) 0.0351(8) Uani 1 1 d . U . . .
N6 N -0.1075(3) 0.2572(2) 0.6924(2) 0.0644(12) Uani 1 1 d . U . . .
N7 N 0.0895(2) 0.1686(2) 0.89145(16) 0.0385(8) Uani 1 1 d . U . . .
N8 N 0.2890(2) 0.4348(2) 0.82189(16) 0.0427(8) Uani 1 1 d . U . . .
C62 C 0.0275(3) 0.1270(3) 0.9164(2) 0.0428(10) Uani 1 1 d . U . . .
C63 C -0.0049(3) 0.0677(3) 0.8872(2) 0.0532(12) Uani 1 1 d . U . . .
H63 H 0.014672 0.050907 0.845560 0.064 Uiso 1 1 calc R . . . .
C64 C -0.0674(3) 0.0328(3) 0.9203(3) 0.0643(14) Uani 1 1 d . U . . .
H64 H -0.089942 -0.008707 0.901328 0.077 Uiso 1 1 calc R . . . .
C65 C -0.0966(3) 0.0583(4) 0.9806(3) 0.0740(16) Uani 1 1 d . U . . .
H65 H -0.138165 0.032815 1.002472 0.089 Uiso 1 1 calc R . . . .
C66 C -0.0675(3) 0.1193(4) 1.0098(3) 0.0700(15) Uani 1 1 d . U . . .
H66 H -0.089637 0.137152 1.050663 0.084 Uiso 1 1 calc R . . . .
C67 C -0.0042(3) 0.1545(3) 0.9778(2) 0.0536(12) Uani 1 1 d . U . . .
C68 C 0.1045(3) 0.2255(3) 0.9289(2) 0.0418(10) Uani 1 1 d . U . . .
C69 C 0.1605(2) 0.2796(3) 0.90611(19) 0.0384(9) Uani 1 1 d . U . . .
C70 C 0.1779(3) 0.3432(3) 0.9427(2) 0.0410(10) Uani 1 1 d . U . . .
H70 H 0.157482 0.349630 0.985557 0.049 Uiso 1 1 calc R . . . .
C71 C 0.2254(3) 0.3958(3) 0.91437(19) 0.0396(10) Uani 1 1 d . U . . .
C72 C 0.2466(3) 0.3799(3) 0.85090(19) 0.0393(9) Uani 1 1 d . U . . .
C73 C 0.2295(2) 0.3210(2) 0.81105(18) 0.0339(9) Uani 1 1 d . U . . .
C74 C 0.1878(2) 0.2624(2) 0.84028(17) 0.0326(9) Uani 1 1 d . U . . .
C75 C 0.2596(3) 0.4690(3) 0.9256(2) 0.0452(10) Uani 1 1 d . U . . .
C76 C 0.2594(3) 0.5179(3) 0.9778(2) 0.0536(12) Uani 1 1 d . U . . .
H76 H 0.233043 0.505038 1.016923 0.064 Uiso 1 1 calc R . . . .
C77 C 0.2973(3) 0.5849(3) 0.9728(3) 0.0638(13) Uani 1 1 d . U . . .
H77 H 0.298337 0.617401 1.008761 0.077 Uiso 1 1 calc R . . . .
C78 C 0.3340(3) 0.6052(3) 0.9157(3) 0.0636(13) Uani 1 1 d . U . . .
H78 H 0.358291 0.652653 0.913001 0.076 Uiso 1 1 calc R . . . .
C79 C 0.3365(3) 0.5587(3) 0.8623(2) 0.0544(12) Uani 1 1 d . U . . .
H79 H 0.363562 0.572245 0.823686 0.065 Uiso 1 1 calc R . . . .
C80 C 0.2979(3) 0.4915(3) 0.8673(2) 0.0476(11) Uani 1 1 d . U . . .
C81 C 0.2634(2) 0.3455(2) 0.74879(19) 0.0354(9) Uani 1 1 d . U . . .
C82 C 0.2985(3) 0.4161(3) 0.7577(2) 0.0402(10) Uani 1 1 d . U . . .
C83 C 0.3323(3) 0.4572(3) 0.7088(2) 0.0473(11) Uani 1 1 d . U . . .
H83 H 0.356262 0.503610 0.716145 0.057 Uiso 1 1 calc R . . . .
C84 C 0.3299(3) 0.4280(3) 0.6484(2) 0.0550(12) Uani 1 1 d . U . . .
H84 H 0.353018 0.454661 0.613829 0.066 Uiso 1 1 calc R . . . .
C85 C 0.2944(3) 0.3606(3) 0.6377(2) 0.0518(12) Uani 1 1 d . U . . .
H85 H 0.292746 0.342549 0.595872 0.062 Uiso 1 1 calc R . . . .
C86 C 0.2610(3) 0.3187(3) 0.68753(19) 0.0423(10) Uani 1 1 d . U . . .
H86 H 0.237030 0.272460 0.679618 0.051 Uiso 1 1 calc R . . . .
C87 C -0.2056(3) 0.3295(3) 0.7774(4) 0.0764(16) Uani 1 1 d . U . . .
H87 H -0.251180 0.342714 0.752089 0.092 Uiso 1 1 calc R . . . .
C88 C -0.2119(4) 0.3532(4) 0.8386(4) 0.0852(18) Uani 1 1 d . U . . .
H88 H -0.262574 0.383206 0.856206 0.102 Uiso 1 1 calc R . . . .
C89 C -0.1445(3) 0.3338(3) 0.8762(3) 0.0738(16) Uani 1 1 d . U . . .
H89 H -0.150394 0.350483 0.918966 0.089 Uiso 1 1 calc R . . . .
C90 C -0.0697(3) 0.2908(3) 0.8515(3) 0.0591(13) Uani 1 1 d . U . . .
H90 H -0.023992 0.279775 0.876881 0.071 Uiso 1 1 calc R . . . .
C91 C -0.0611(3) 0.2636(3) 0.7897(3) 0.0514(11) Uani 1 1 d . U . . .
C92 C -0.1308(3) 0.2856(3) 0.7528(3) 0.0615(13) Uani 1 1 d . U . . .
C93 C -0.1306(4) 0.2580(3) 0.6299(3) 0.0734(15) Uani 1 1 d . U . . .
C94 C -0.2067(4) 0.2883(3) 0.6068(4) 0.0935(19) Uani 1 1 d . U . . .
H94 H -0.253253 0.312513 0.633454 0.112 Uiso 1 1 calc R . . . .
C95 C -0.2105(6) 0.2810(4) 0.5425(4) 0.109(2) Uani 1 1 d . U . . .
H95 H -0.261247 0.301144 0.524845 0.131 Uiso 1 1 calc R . . . .
C96 C -0.1447(6) 0.2463(4) 0.5035(4) 0.105(2) Uani 1 1 d . U . . .
H96 H -0.150789 0.243378 0.459812 0.126 Uiso 1 1 calc R . . . .
C97 C -0.0680(5) 0.2146(4) 0.5263(3) 0.0883(18) Uani 1 1 d . U . . .
H97 H -0.022475 0.189833 0.498961 0.106 Uiso 1 1 calc R . . . .
C98 C -0.0615(4) 0.2210(3) 0.5906(3) 0.0702(15) Uani 1 1 d . U . . .
C99 C 0.0071(3) 0.1973(3) 0.6306(2) 0.0563(12) Uani 1 1 d . U . . .
C100 C -0.0264(3) 0.2216(3) 0.6906(3) 0.0533(12) Uani 1 1 d . U . . .
C101 C 0.0072(3) 0.2207(3) 0.7478(2) 0.0438(10) Uani 1 1 d . U . . .
C102 C 0.0920(3) 0.1837(2) 0.7468(2) 0.0392(10) Uani 1 1 d . U . . .
C103 C 0.1291(3) 0.1575(3) 0.6854(2) 0.0431(10) Uani 1 1 d . U . . .
C104 C 0.0891(3) 0.1641(3) 0.6279(2) 0.0522(12) Uani 1 1 d . U . . .
H104 H 0.118789 0.146022 0.589254 0.063 Uiso 1 1 calc R . . . .
C105 C 0.2171(3) 0.1301(3) 0.6851(2) 0.0411(10) Uani 1 1 d . U . . .
C106 C 0.3402(3) 0.1138(2) 0.7292(2) 0.0385(10) Uani 1 1 d . U . . .
C107 C 0.3686(3) 0.0919(3) 0.6669(2) 0.0506(11) Uani 1 1 d . U . . .
C108 C 0.4541(3) 0.0722(3) 0.6502(3) 0.0629(14) Uani 1 1 d . U . . .
H108 H 0.474078 0.057559 0.608203 0.075 Uiso 1 1 calc R . . . .
C109 C 0.5081(3) 0.0746(3) 0.6954(3) 0.0645(14) Uani 1 1 d . U . . .
H109 H 0.566356 0.061286 0.684643 0.077 Uiso 1 1 calc R . . . .
C110 C 0.4799(3) 0.0961(3) 0.7571(3) 0.0538(12) Uani 1 1 d . U . . .
H110 H 0.519179 0.096907 0.787627 0.065 Uiso 1 1 calc R . . . .
C111 C 0.3962(3) 0.1161(2) 0.7745(2) 0.0434(10) Uani 1 1 d . U . . .
H111 H 0.377088 0.131119 0.816604 0.052 Uiso 1 1 calc R . . . .
C112 C 0.4083(3) 0.0610(3) 0.9379(2) 0.0619(14) Uani 1 1 d . U . . .
H11A H 0.439981 0.024527 0.906114 0.093 Uiso 1 1 calc GR . . . .
H11B H 0.440700 0.062376 0.974514 0.093 Uiso 1 1 calc GR . . . .
H11C H 0.397092 0.114633 0.920457 0.093 Uiso 1 1 calc GR . . . .
C113 C 0.2779(3) 0.0875(3) 1.0095(2) 0.0607(14) Uani 1 1 d . U . . .
H11D H 0.264247 0.141367 0.992975 0.091 Uiso 1 1 calc GR . . . .
H11E H 0.312735 0.088856 1.044715 0.091 Uiso 1 1 calc GR . . . .
H11F H 0.226230 0.067671 1.023967 0.091 Uiso 1 1 calc GR . . . .
C114 C 0.3254(3) 0.0322(3) 0.9578(2) 0.0474(11) Uani 1 1 d . U . . .
C115 C 0.3438(3) -0.0525(3) 0.9830(2) 0.0640(15) Uani 1 1 d . U . . .
H11G H 0.291151 -0.072638 0.993576 0.096 Uiso 1 1 calc GR . . . .
H11H H 0.374426 -0.052062 1.020605 0.096 Uiso 1 1 calc GR . . . .
H11I H 0.377605 -0.087162 0.950904 0.096 Uiso 1 1 calc GR . . . .
C116 C 0.2717(2) 0.0392(3) 0.90099(19) 0.0365(9) Uani 1 1 d . U . . .
C117 C 0.2466(3) -0.0265(3) 0.87435(19) 0.0398(10) Uani 1 1 d . U . . .
H117 H 0.265478 -0.076483 0.892489 0.048 Uiso 1 1 calc R . . . .
C118 C 0.1967(2) -0.0286(3) 0.8238(2) 0.0375(9) Uani 1 1 d . U . . .
C119 C 0.1837(3) -0.1082(3) 0.7938(2) 0.0464(11) Uani 1 1 d . U . . .
C120 C 0.0898(3) -0.1110(3) 0.7956(3) 0.0645(15) Uani 1 1 d . U . . .
H12A H 0.065775 -0.106457 0.839180 0.097 Uiso 1 1 calc GR . . . .
H12B H 0.080752 -0.161601 0.777459 0.097 Uiso 1 1 calc GR . . . .
H12C H 0.062834 -0.066703 0.771367 0.097 Uiso 1 1 calc GR . . . .
C121 C 0.2273(3) -0.1821(3) 0.8254(3) 0.0616(14) Uani 1 1 d . U . . .
H12D H 0.287602 -0.181384 0.822593 0.092 Uiso 1 1 calc GR . . . .
H12E H 0.216055 -0.230065 0.804280 0.092 Uiso 1 1 calc GR . . . .
H12F H 0.206139 -0.182313 0.869576 0.092 Uiso 1 1 calc GR . . . .
C122 C 0.2186(3) -0.1078(3) 0.7254(2) 0.0628(14) Uani 1 1 d . U . . .
H12G H 0.188227 -0.062759 0.703883 0.094 Uiso 1 1 calc GR . . . .
H12H H 0.212013 -0.157730 0.704777 0.094 Uiso 1 1 calc GR . . . .
H12I H 0.277966 -0.102811 0.723607 0.094 Uiso 1 1 calc GR . . . .


_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 2.132(3) . ?
Ir1 O2 2.125(3) . ?
Ir1 N2 2.024(3) . ?
Ir1 N4 2.052(3) . ?
Ir1 C18 2.004(4) . ?
Ir1 C35 1.990(4) . ?
S1 C19 1.741(4) . ?
S1 C20 1.742(4) . ?
S2 C55 1.734(4) . ?
S2 C56 1.747(5) . ?
O1 C48 1.263(5) . ?
O2 C50 1.274(5) . ?
N1 C6 1.377(6) . ?
N1 C8 1.363(5) . ?
N1 C11 1.417(6) . ?
N2 C19 1.321(5) . ?
N2 C25 1.397(5) . ?
N3 C31 1.403(5) . ?
N3 C33 1.361(5) . ?
N3 C40 1.407(5) . ?
N4 C55 1.323(5) . ?
N4 C61 1.388(5) . ?
C1 C2 1.390(6) . ?
C1 C6 1.448(6) . ?
C1 C7 1.465(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.343(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(7) . ?
C7 C8 1.401(6) . ?
C7 C18 1.417(5) . ?
C8 C9 1.385(6) . ?
C9 C10 1.470(6) . ?
C9 C16 1.372(6) . ?
C10 C11 1.419(8) . ?
C10 C15 1.386(7) . ?
C11 C12 1.392(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.349(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.415(5) . ?
C17 C18 1.452(5) . ?
C17 C19 1.425(5) . ?
C20 C21 1.390(6) . ?
C20 C25 1.398(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(5) . ?
C26 C27 1.389(6) . ?
C26 C31 1.422(6) . ?
C26 C32 1.482(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(6) . ?
C32 C33 1.392(5) . ?
C32 C37 1.381(6) . ?
C33 C34 1.388(5) . ?
C34 C35 1.413(5) . ?
C34 C39 1.480(5) . ?
C35 C36 1.450(5) . ?
C36 C37 1.423(5) . ?
C36 C55 1.442(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.388(6) . ?
C38 C43 1.392(6) . ?
C39 C40 1.428(5) . ?
C40 C41 1.372(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.501(7) . ?
C44 C46 1.486(9) . ?
C44 C47 1.527(9) . ?
C44 C48 1.544(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.386(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(6) . ?
C50 C51 1.537(6) . ?
C51 C52 1.511(7) . ?
C51 C53 1.543(8) . ?
C51 C54 1.517(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 C57 1.389(6) . ?
C56 C61 1.406(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.368(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(6) . ?
Ir2 O3 2.133(3) . ?
Ir2 O4 2.132(3) . ?
Ir2 N5 2.036(3) . ?
Ir2 N7 2.020(3) . ?
Ir2 C74 2.004(4) . ?
Ir2 C102 2.011(4) . ?
S3 C105 1.743(4) . ?
S3 C107 1.731(5) . ?
S4 C67 1.727(5) . ?
S4 C68 1.741(4) . ?
O3 C118 1.275(5) . ?
O4 C116 1.280(5) . ?
N5 C105 1.315(5) . ?
N5 C106 1.394(5) . ?
N6 C92 1.384(7) . ?
N6 C93 1.417(7) . ?
N6 C100 1.361(6) . ?
N7 C62 1.391(5) . ?
N7 C68 1.321(6) . ?
N8 C72 1.363(5) . ?
N8 C80 1.401(6) . ?
N8 C82 1.402(5) . ?
C62 C63 1.379(7) . ?
C62 C67 1.425(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.399(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.374(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.401(7) . ?
C68 C69 1.449(6) . ?
C69 C70 1.412(6) . ?
C69 C74 1.459(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.379(6) . ?
C71 C72 1.390(6) . ?
C71 C75 1.466(6) . ?
C72 C73 1.390(6) . ?
C73 C74 1.407(5) . ?
C73 C81 1.485(5) . ?
C75 C76 1.392(6) . ?
C75 C80 1.427(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.376(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.384(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.384(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.384(6) . ?
C81 C82 1.424(6) . ?
C81 C86 1.393(6) . ?
C82 C83 1.382(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.389(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.385(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.402(6) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.361(9) . ?
C87 C92 1.390(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.410(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.386(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.390(7) . ?
C91 C92 1.433(6) . ?
C91 C101 1.470(7) . ?
C93 C94 1.394(7) . ?
C93 C98 1.413(9) . ?
C94 H94 0.9500 . ?
C94 C95 1.389(10) . ?
C95 H95 0.9500 . ?
C95 C96 1.361(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.403(9) . ?
C97 H97 0.9500 . ?
C97 C98 1.395(8) . ?
C98 C99 1.465(6) . ?
C99 C100 1.392(7) . ?
C99 C104 1.363(7) . ?
C100 C101 1.378(6) . ?
C101 C102 1.423(6) . ?
C102 C103 1.442(6) . ?
C103 C104 1.431(6) . ?
C103 C105 1.435(6) . ?
C104 H104 0.9500 . ?
C106 C107 1.406(6) . ?
C106 C111 1.385(6) . ?
C107 C108 1.397(7) . ?
C108 H108 0.9500 . ?
C108 C109 1.362(8) . ?
C109 H109 0.9500 . ?
C109 C110 1.392(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.373(6) . ?
C111 H111 0.9500 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C112 C114 1.533(7) . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C113 C114 1.532(7) . ?
C114 C115 1.531(6) . ?
C114 C116 1.545(6) . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 C117 1.385(6) . ?
C117 H117 0.9500 . ?
C117 C118 1.407(6) . ?
C118 C119 1.548(6) . ?
C119 C120 1.533(6) . ?
C119 C121 1.529(6) . ?
C119 C122 1.527(7) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 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
O2 Ir1 O1 87.09(10) . . ?
N2 Ir1 O1 82.35(11) . . ?
N2 Ir1 O2 96.23(11) . . ?
N2 Ir1 N4 173.97(12) . . ?
N4 Ir1 O1 98.15(11) . . ?
N4 Ir1 O2 77.81(11) . . ?
C18 Ir1 O1 85.22(13) . . ?
C18 Ir1 O2 171.84(13) . . ?
C18 Ir1 N2 80.05(14) . . ?
C18 Ir1 N4 105.97(14) . . ?
C35 Ir1 O1 174.91(13) . . ?
C35 Ir1 O2 87.84(13) . . ?
C35 Ir1 N2 98.56(14) . . ?
C35 Ir1 N4 80.41(14) . . ?
C35 Ir1 C18 99.87(15) . . ?
C19 S1 C20 90.04(19) . . ?
C55 S2 C56 89.8(2) . . ?
C48 O1 Ir1 126.2(3) . . ?
C50 O2 Ir1 125.9(3) . . ?
C6 N1 C11 145.3(4) . . ?
C8 N1 C6 108.0(4) . . ?
C8 N1 C11 106.6(4) . . ?
C19 N2 Ir1 113.2(3) . . ?
C19 N2 C25 113.3(3) . . ?
C25 N2 Ir1 133.2(3) . . ?
C31 N3 C40 144.2(4) . . ?
C33 N3 C31 107.4(3) . . ?
C33 N3 C40 107.6(3) . . ?
C55 N4 Ir1 111.2(3) . . ?
C55 N4 C61 113.0(3) . . ?
C61 N4 Ir1 131.8(3) . . ?
C2 C1 C6 118.7(4) . . ?
C2 C1 C7 134.0(4) . . ?
C6 C1 C7 107.3(4) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.5(5) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(5) . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C1 108.0(4) . . ?
N1 C6 C5 131.4(5) . . ?
C5 C6 C1 120.6(5) . . ?
C8 C7 C1 103.3(4) . . ?
C8 C7 C18 114.8(4) . . ?
C18 C7 C1 141.9(4) . . ?
N1 C8 C7 113.4(4) . . ?
N1 C8 C9 113.8(4) . . ?
C9 C8 C7 132.7(4) . . ?
C8 C9 C10 104.0(4) . . ?
C16 C9 C8 113.4(4) . . ?
C16 C9 C10 142.6(5) . . ?
C11 C10 C9 107.4(4) . . ?
C15 C10 C9 133.5(5) . . ?
C15 C10 C11 119.1(5) . . ?
N1 C11 C10 108.2(4) . . ?
C12 C11 N1 129.6(6) . . ?
C12 C11 C10 122.2(5) . . ?
C11 C12 H12 122.1 . . ?
C11 C12 C13 115.9(6) . . ?
C13 C12 H12 122.1 . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.7(5) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(6) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C14 118.4(6) . . ?
C10 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C9 C16 H16 121.1 . . ?
C9 C16 C17 117.8(4) . . ?
C17 C16 H16 121.1 . . ?
C16 C17 C18 127.9(4) . . ?
C16 C17 C19 120.7(4) . . ?
C19 C17 C18 111.2(3) . . ?
C7 C18 Ir1 133.6(3) . . ?
C7 C18 C17 113.3(4) . . ?
C17 C18 Ir1 112.4(3) . . ?
N2 C19 S1 113.4(3) . . ?
N2 C19 C17 118.6(3) . . ?
C17 C19 S1 127.6(3) . . ?
C21 C20 S1 128.7(3) . . ?
C21 C20 C25 120.9(4) . . ?
C25 C20 S1 110.3(3) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.2(4) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
N2 C25 C20 112.8(3) . . ?
C24 C25 N2 126.9(4) . . ?
C24 C25 C20 120.2(4) . . ?
C27 C26 C31 118.8(4) . . ?
C27 C26 C32 133.4(4) . . ?
C31 C26 C32 107.8(4) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(5) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.7(4) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 121.4 . . ?
C29 C30 C31 117.3(5) . . ?
C31 C30 H30 121.4 . . ?
N3 C31 C26 107.9(3) . . ?
C30 C31 N3 130.0(4) . . ?
C30 C31 C26 122.0(4) . . ?
C33 C32 C26 103.0(4) . . ?
C37 C32 C26 142.8(4) . . ?
C37 C32 C33 114.0(4) . . ?
N3 C33 C32 113.9(3) . . ?
N3 C33 C34 113.8(3) . . ?
C34 C33 C32 132.1(4) . . ?
C33 C34 C35 114.9(3) . . ?
C33 C34 C39 103.2(3) . . ?
C35 C34 C39 141.8(4) . . ?
C34 C35 Ir1 133.3(3) . . ?
C34 C35 C36 114.0(3) . . ?
C36 C35 Ir1 112.2(3) . . ?
C37 C36 C35 127.2(4) . . ?
C37 C36 C55 121.2(4) . . ?
C55 C36 C35 111.5(3) . . ?
C32 C37 C36 117.1(4) . . ?
C32 C37 H37 121.4 . . ?
C36 C37 H37 121.4 . . ?
C39 C38 H38 120.3 . . ?
C39 C38 C43 119.4(4) . . ?
C43 C38 H38 120.3 . . ?
C38 C39 C34 134.4(4) . . ?
C38 C39 C40 117.6(4) . . ?
C40 C39 C34 107.8(3) . . ?
N3 C40 C39 107.4(3) . . ?
C41 C40 N3 129.5(4) . . ?
C41 C40 C39 123.0(4) . . ?
C40 C41 H41 121.2 . . ?
C40 C41 C42 117.5(4) . . ?
C42 C41 H41 121.2 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.3(4) . . ?
C43 C42 H42 119.4 . . ?
C38 C43 H43 119.4 . . ?
C42 C43 C38 121.2(4) . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C47 109.8(6) . . ?
C45 C44 C48 115.1(5) . . ?
C46 C44 C45 109.0(5) . . ?
C46 C44 C47 107.1(6) . . ?
C46 C44 C48 108.8(5) . . ?
C47 C44 C48 106.6(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 C48 C44 113.4(4) . . ?
O1 C48 C49 125.1(4) . . ?
C49 C48 C44 121.6(4) . . ?
C48 C49 H49 115.9 . . ?
C48 C49 C50 128.2(4) . . ?
C50 C49 H49 115.9 . . ?
O2 C50 C49 125.4(4) . . ?
O2 C50 C51 114.9(4) . . ?
C49 C50 C51 119.6(4) . . ?
C50 C51 C53 107.6(4) . . ?
C52 C51 C50 110.6(4) . . ?
C52 C51 C53 107.9(5) . . ?
C52 C51 C54 108.4(5) . . ?
C54 C51 C50 110.0(4) . . ?
C54 C51 C53 112.5(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N4 C55 S2 114.0(3) . . ?
N4 C55 C36 118.4(3) . . ?
C36 C55 S2 127.6(3) . . ?
C57 C56 S2 129.0(4) . . ?
C57 C56 C61 121.0(4) . . ?
C61 C56 S2 110.0(3) . . ?
C56 C57 H57 120.9 . . ?
C58 C57 C56 118.2(5) . . ?
C58 C57 H57 120.9 . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C59 121.1(5) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.4(5) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 121.0 . . ?
C59 C60 C61 118.1(4) . . ?
C61 C60 H60 121.0 . . ?
N4 C61 C56 113.1(4) . . ?
C60 C61 N4 126.6(4) . . ?
C60 C61 C56 120.3(4) . . ?
O4 Ir2 O3 87.24(10) . . ?
N5 Ir2 O3 82.16(12) . . ?
N5 Ir2 O4 96.46(12) . . ?
N7 Ir2 O3 96.29(13) . . ?
N7 Ir2 O4 81.86(12) . . ?
N7 Ir2 N5 177.78(13) . . ?
C74 Ir2 O3 172.55(12) . . ?
C74 Ir2 O4 85.56(13) . . ?
C74 Ir2 N5 100.54(14) . . ?
C74 Ir2 N7 80.80(15) . . ?
C74 Ir2 C102 99.30(16) . . ?
C102 Ir2 O3 87.96(14) . . ?
C102 Ir2 O4 174.80(14) . . ?
C102 Ir2 N5 80.90(16) . . ?
C102 Ir2 N7 100.66(16) . . ?
C107 S3 C105 89.6(2) . . ?
C67 S4 C68 90.2(2) . . ?
C118 O3 Ir2 126.3(3) . . ?
C116 O4 Ir2 126.5(3) . . ?
C105 N5 Ir2 112.5(3) . . ?
C105 N5 C106 113.0(4) . . ?
C106 N5 Ir2 133.9(3) . . ?
C92 N6 C93 145.1(5) . . ?
C100 N6 C92 107.7(4) . . ?
C100 N6 C93 106.6(5) . . ?
C62 N7 Ir2 133.6(3) . . ?
C68 N7 Ir2 112.5(3) . . ?
C68 N7 C62 113.5(4) . . ?
C72 N8 C80 107.2(4) . . ?
C72 N8 C82 107.3(3) . . ?
C80 N8 C82 145.0(4) . . ?
N7 C62 C67 112.1(4) . . ?
C63 C62 N7 126.9(4) . . ?
C63 C62 C67 120.9(4) . . ?
C62 C63 H63 120.8 . . ?
C62 C63 C64 118.3(5) . . ?
C64 C63 H63 120.8 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.6(5) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.0 . . ?
C66 C65 C64 122.1(5) . . ?
C66 C65 H65 119.0 . . ?
C65 C66 H66 120.8 . . ?
C65 C66 C67 118.3(5) . . ?
C67 C66 H66 120.8 . . ?
C62 C67 S4 110.5(3) . . ?
C66 C67 S4 129.8(4) . . ?
C66 C67 C62 119.7(5) . . ?
N7 C68 S4 113.7(3) . . ?
N7 C68 C69 119.4(4) . . ?
C69 C68 S4 126.6(4) . . ?
C68 C69 C74 110.1(4) . . ?
C70 C69 C68 122.8(4) . . ?
C70 C69 C74 126.9(4) . . ?
C69 C70 H70 121.0 . . ?
C71 C70 C69 117.9(4) . . ?
C71 C70 H70 121.0 . . ?
C70 C71 C72 113.5(4) . . ?
C70 C71 C75 142.7(4) . . ?
C72 C71 C75 103.7(4) . . ?
N8 C72 C71 113.5(4) . . ?
N8 C72 C73 114.2(4) . . ?
C73 C72 C71 132.2(4) . . ?
C72 C73 C74 115.1(4) . . ?
C72 C73 C81 102.7(3) . . ?
C74 C73 C81 142.1(4) . . ?
C69 C74 Ir2 112.2(3) . . ?
C73 C74 Ir2 133.4(3) . . ?
C73 C74 C69 113.9(4) . . ?
C76 C75 C71 134.1(4) . . ?
C76 C75 C80 118.3(4) . . ?
C80 C75 C71 107.5(4) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0(5) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.4(5) . . ?
C78 C77 H77 119.8 . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 122.1(5) . . ?
C79 C78 H78 119.0 . . ?
C78 C79 H79 121.3 . . ?
C80 C79 C78 117.4(5) . . ?
C80 C79 H79 121.3 . . ?
N8 C80 C75 108.0(4) . . ?
C79 C80 N8 130.2(5) . . ?
C79 C80 C75 121.8(4) . . ?
C82 C81 C73 107.8(4) . . ?
C86 C81 C73 134.1(4) . . ?
C86 C81 C82 117.8(4) . . ?
N8 C82 C81 107.9(4) . . ?
C83 C82 N8 128.9(4) . . ?
C83 C82 C81 123.2(4) . . ?
C82 C83 H83 121.3 . . ?
C82 C83 C84 117.3(4) . . ?
C84 C83 H83 121.3 . . ?
C83 C84 H84 119.4 . . ?
C85 C84 C83 121.3(4) . . ?
C85 C84 H84 119.4 . . ?
C84 C85 H85 119.4 . . ?
C84 C85 C86 121.1(4) . . ?
C86 C85 H85 119.4 . . ?
C81 C86 C85 119.3(4) . . ?
C81 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C88 C87 H87 120.9 . . ?
C88 C87 C92 118.2(6) . . ?
C92 C87 H87 120.9 . . ?
C87 C88 H88 119.5 . . ?
C87 C88 C89 121.1(6) . . ?
C89 C88 H88 119.5 . . ?
C88 C89 H89 119.7 . . ?
C90 C89 C88 120.6(6) . . ?
C90 C89 H89 119.7 . . ?
C89 C90 H90 119.8 . . ?
C89 C90 C91 120.3(5) . . ?
C91 C90 H90 119.8 . . ?
C90 C91 C92 117.2(5) . . ?
C90 C91 C101 135.4(4) . . ?
C92 C91 C101 107.2(5) . . ?
N6 C92 C87 129.6(5) . . ?
N6 C92 C91 107.8(4) . . ?
C87 C92 C91 122.5(6) . . ?
C94 C93 N6 129.1(7) . . ?
C94 C93 C98 122.3(6) . . ?
C98 C93 N6 108.6(5) . . ?
C93 C94 H94 122.0 . . ?
C95 C94 C93 115.9(8) . . ?
C95 C94 H94 122.0 . . ?
C94 C95 H95 118.5 . . ?
C96 C95 C94 122.9(7) . . ?
C96 C95 H95 118.5 . . ?
C95 C96 H96 119.2 . . ?
C95 C96 C97 121.7(7) . . ?
C97 C96 H96 119.2 . . ?
C96 C97 H97 121.4 . . ?
C98 C97 C96 117.2(8) . . ?
C98 C97 H97 121.4 . . ?
C93 C98 C99 107.2(5) . . ?
C97 C98 C93 119.9(5) . . ?
C97 C98 C99 132.9(7) . . ?
C100 C99 C98 104.3(5) . . ?
C104 C99 C98 141.9(6) . . ?
C104 C99 C100 113.7(4) . . ?
N6 C100 C99 113.2(4) . . ?
N6 C100 C101 113.7(5) . . ?
C101 C100 C99 133.0(5) . . ?
C100 C101 C91 103.5(4) . . ?
C100 C101 C102 114.4(4) . . ?
C102 C101 C91 142.0(4) . . ?
C101 C102 Ir2 133.4(3) . . ?
C101 C102 C103 114.3(4) . . ?
C103 C102 Ir2 112.2(3) . . ?
C104 C103 C102 126.8(4) . . ?
C104 C103 C105 120.5(4) . . ?
C105 C103 C102 112.3(4) . . ?
C99 C104 C103 117.7(5) . . ?
C99 C104 H104 121.1 . . ?
C103 C104 H104 121.1 . . ?
N5 C105 S3 114.0(3) . . ?
N5 C105 C103 118.9(4) . . ?
C103 C105 S3 126.9(3) . . ?
N5 C106 C107 112.6(4) . . ?
C111 C106 N5 126.6(4) . . ?
C111 C106 C107 120.8(4) . . ?
C106 C107 S3 110.8(3) . . ?
C108 C107 S3 129.2(4) . . ?
C108 C107 C106 120.0(5) . . ?
C107 C108 H108 120.8 . . ?
C109 C108 C107 118.4(5) . . ?
C109 C108 H108 120.8 . . ?
C108 C109 H109 119.2 . . ?
C108 C109 C110 121.6(5) . . ?
C110 C109 H109 119.2 . . ?
C109 C110 H110 119.5 . . ?
C111 C110 C109 121.0(5) . . ?
C111 C110 H110 119.5 . . ?
C106 C111 H111 120.8 . . ?
C110 C111 C106 118.3(5) . . ?
C110 C111 H111 120.8 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C114 C112 H11A 109.5 . . ?
C114 C112 H11B 109.5 . . ?
C114 C112 H11C 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C114 C113 H11D 109.5 . . ?
C114 C113 H11E 109.5 . . ?
C114 C113 H11F 109.5 . . ?
C112 C114 C116 108.3(4) . . ?
C113 C114 C112 109.2(4) . . ?
C113 C114 C116 107.3(4) . . ?
C115 C114 C112 108.9(4) . . ?
C115 C114 C113 109.4(4) . . ?
C115 C114 C116 113.7(4) . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
O4 C116 C114 112.5(4) . . ?
O4 C116 C117 125.3(4) . . ?
C117 C116 C114 122.2(4) . . ?
C116 C117 H117 116.0 . . ?
C116 C117 C118 128.1(4) . . ?
C118 C117 H117 116.0 . . ?
O3 C118 C117 125.6(4) . . ?
O3 C118 C119 112.7(4) . . ?
C117 C118 C119 121.7(4) . . ?
C120 C119 C118 108.6(4) . . ?
C121 C119 C118 113.9(4) . . ?
C121 C119 C120 109.6(4) . . ?
C122 C119 C118 107.0(4) . . ?
C122 C119 C120 108.7(4) . . ?
C122 C119 C121 108.8(4) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C119 C122 H12G 109.5 . . ?
C119 C122 H12H 109.5 . . ?
C119 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 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 O1 C48 C44 -164.9(3) . . . . ?
Ir1 O1 C48 C49 15.1(7) . . . . ?
Ir1 O2 C50 C49 12.0(6) . . . . ?
Ir1 O2 C50 C51 -168.9(3) . . . . ?
Ir1 N2 C19 S1 -172.61(17) . . . . ?
Ir1 N2 C19 C17 14.1(4) . . . . ?
Ir1 N2 C25 C20 172.5(3) . . . . ?
Ir1 N2 C25 C24 -9.7(6) . . . . ?
Ir1 N4 C55 S2 -160.60(19) . . . . ?
Ir1 N4 C55 C36 18.9(4) . . . . ?
Ir1 N4 C61 C56 154.2(3) . . . . ?
Ir1 N4 C61 C60 -24.7(6) . . . . ?
Ir1 C35 C36 C37 164.9(3) . . . . ?
Ir1 C35 C36 C55 -16.9(4) . . . . ?
S1 C20 C21 C22 179.4(4) . . . . ?
S1 C20 C25 N2 -1.1(4) . . . . ?
S1 C20 C25 C24 -179.1(3) . . . . ?
S2 C56 C57 C58 -179.5(4) . . . . ?
S2 C56 C61 N4 1.8(5) . . . . ?
S2 C56 C61 C60 -179.3(3) . . . . ?
O1 C48 C49 C50 -5.3(9) . . . . ?
O2 C50 C51 C52 -125.8(4) . . . . ?
O2 C50 C51 C53 116.7(5) . . . . ?
O2 C50 C51 C54 -6.2(6) . . . . ?
N1 C8 C9 C10 -0.2(5) . . . . ?
N1 C8 C9 C16 -179.9(4) . . . . ?
N1 C11 C12 C13 -178.7(5) . . . . ?
N3 C33 C34 C35 179.1(3) . . . . ?
N3 C33 C34 C39 -2.9(4) . . . . ?
N3 C40 C41 C42 -177.5(4) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C1 C7 C8 N1 -0.7(5) . . . . ?
C1 C7 C8 C9 -177.3(5) . . . . ?
C1 C7 C18 Ir1 10.9(8) . . . . ?
C1 C7 C18 C17 180.0(5) . . . . ?
C2 C1 C6 N1 178.8(4) . . . . ?
C2 C1 C6 C5 -1.5(7) . . . . ?
C2 C1 C7 C8 -178.4(5) . . . . ?
C2 C1 C7 C18 4.0(10) . . . . ?
C2 C3 C4 C5 -1.4(9) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C4 C5 C6 N1 -179.5(5) . . . . ?
C4 C5 C6 C1 0.9(8) . . . . ?
C6 N1 C8 C7 0.5(5) . . . . ?
C6 N1 C8 C9 177.8(4) . . . . ?
C6 N1 C11 C10 -175.9(6) . . . . ?
C6 N1 C11 C12 2.8(11) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
C6 C1 C7 C8 0.6(5) . . . . ?
C6 C1 C7 C18 -177.0(5) . . . . ?
C7 C1 C2 C3 179.6(5) . . . . ?
C7 C1 C6 N1 -0.3(5) . . . . ?
C7 C1 C6 C5 179.3(4) . . . . ?
C7 C8 C9 C10 176.3(5) . . . . ?
C7 C8 C9 C16 -3.4(8) . . . . ?
C8 N1 C6 C1 -0.1(5) . . . . ?
C8 N1 C6 C5 -179.7(5) . . . . ?
C8 N1 C11 C10 -0.8(5) . . . . ?
C8 N1 C11 C12 177.9(5) . . . . ?
C8 C7 C18 Ir1 -166.6(3) . . . . ?
C8 C7 C18 C17 2.5(5) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C8 C9 C10 C15 -179.5(6) . . . . ?
C8 C9 C16 C17 1.6(6) . . . . ?
C9 C10 C11 N1 0.7(5) . . . . ?
C9 C10 C11 C12 -178.2(5) . . . . ?
C9 C10 C15 C14 177.9(5) . . . . ?
C9 C16 C17 C18 2.1(7) . . . . ?
C9 C16 C17 C19 -173.7(4) . . . . ?
C10 C9 C16 C17 -177.9(6) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C11 N1 C6 C1 175.0(6) . . . . ?
C11 N1 C6 C5 -4.6(11) . . . . ?
C11 N1 C8 C7 -176.5(4) . . . . ?
C11 N1 C8 C9 0.7(6) . . . . ?
C11 C10 C15 C14 -1.3(8) . . . . ?
C11 C12 C13 C14 -0.9(9) . . . . ?
C12 C13 C14 C15 0.8(10) . . . . ?
C13 C14 C15 C10 0.3(9) . . . . ?
C15 C10 C11 N1 -180.0(4) . . . . ?
C15 C10 C11 C12 1.2(8) . . . . ?
C16 C9 C10 C11 179.2(6) . . . . ?
C16 C9 C10 C15 0.0(11) . . . . ?
C16 C17 C18 Ir1 167.2(3) . . . . ?
C16 C17 C18 C7 -4.3(6) . . . . ?
C16 C17 C19 S1 5.9(6) . . . . ?
C16 C17 C19 N2 178.2(4) . . . . ?
C18 C7 C8 N1 177.7(4) . . . . ?
C18 C7 C8 C9 1.2(7) . . . . ?
C18 C17 C19 S1 -170.6(3) . . . . ?
C18 C17 C19 N2 1.6(5) . . . . ?
C19 S1 C20 C21 -177.4(4) . . . . ?
C19 S1 C20 C25 1.7(3) . . . . ?
C19 N2 C25 C20 -0.4(5) . . . . ?
C19 N2 C25 C24 177.4(4) . . . . ?
C19 C17 C18 Ir1 -16.6(4) . . . . ?
C19 C17 C18 C7 171.9(3) . . . . ?
C20 S1 C19 N2 -2.0(3) . . . . ?
C20 S1 C19 C17 170.6(4) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C21 C20 C25 N2 178.1(4) . . . . ?
C21 C20 C25 C24 0.1(6) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C22 C23 C24 C25 1.5(6) . . . . ?
C23 C24 C25 N2 -178.7(4) . . . . ?
C23 C24 C25 C20 -1.0(6) . . . . ?
C25 N2 C19 S1 1.7(4) . . . . ?
C25 N2 C19 C17 -171.6(3) . . . . ?
C25 C20 C21 C22 0.4(7) . . . . ?
C26 C27 C28 C29 -0.5(7) . . . . ?
C26 C32 C33 N3 -1.2(5) . . . . ?
C26 C32 C33 C34 -175.9(4) . . . . ?
C26 C32 C37 C36 175.6(5) . . . . ?
C27 C26 C31 N3 -179.7(4) . . . . ?
C27 C26 C31 C30 2.7(7) . . . . ?
C27 C26 C32 C33 -180.0(5) . . . . ?
C27 C26 C32 C37 6.4(10) . . . . ?
C27 C28 C29 C30 0.9(8) . . . . ?
C28 C29 C30 C31 0.5(8) . . . . ?
C29 C30 C31 N3 -179.4(4) . . . . ?
C29 C30 C31 C26 -2.3(7) . . . . ?
C31 N3 C33 C32 1.0(5) . . . . ?
C31 N3 C33 C34 176.6(3) . . . . ?
C31 N3 C40 C39 -171.2(5) . . . . ?
C31 N3 C40 C41 6.9(9) . . . . ?
C31 C26 C27 C28 -1.2(6) . . . . ?
C31 C26 C32 C33 1.0(5) . . . . ?
C31 C26 C32 C37 -172.6(5) . . . . ?
C32 C26 C27 C28 179.9(5) . . . . ?
C32 C26 C31 N3 -0.5(5) . . . . ?
C32 C26 C31 C30 -178.1(4) . . . . ?
C32 C33 C34 C35 -6.3(7) . . . . ?
C32 C33 C34 C39 171.8(4) . . . . ?
C33 N3 C31 C26 -0.3(5) . . . . ?
C33 N3 C31 C30 177.1(5) . . . . ?
C33 N3 C40 C39 -3.3(4) . . . . ?
C33 N3 C40 C41 174.9(4) . . . . ?
C33 C32 C37 C36 2.4(5) . . . . ?
C33 C34 C35 Ir1 -161.6(3) . . . . ?
C33 C34 C35 C36 9.0(5) . . . . ?
C33 C34 C39 C38 -174.2(4) . . . . ?
C33 C34 C39 C40 0.7(4) . . . . ?
C34 C35 C36 C37 -7.8(6) . . . . ?
C34 C35 C36 C55 170.4(3) . . . . ?
C34 C39 C40 N3 1.6(4) . . . . ?
C34 C39 C40 C41 -176.7(4) . . . . ?
C35 C34 C39 C38 2.9(9) . . . . ?
C35 C34 C39 C40 177.8(5) . . . . ?
C35 C36 C37 C32 1.7(6) . . . . ?
C35 C36 C55 S2 177.6(3) . . . . ?
C35 C36 C55 N4 -1.8(5) . . . . ?
C37 C32 C33 N3 174.6(3) . . . . ?
C37 C32 C33 C34 -0.1(7) . . . . ?
C37 C36 C55 S2 -4.0(6) . . . . ?
C37 C36 C55 N4 176.6(4) . . . . ?
C38 C39 C40 N3 177.4(3) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C39 C34 C35 Ir1 21.5(8) . . . . ?
C39 C34 C35 C36 -167.8(5) . . . . ?
C39 C38 C43 C42 1.2(7) . . . . ?
C39 C40 C41 C42 0.4(7) . . . . ?
C40 N3 C31 C26 167.7(5) . . . . ?
C40 N3 C31 C30 -14.9(9) . . . . ?
C40 N3 C33 C32 -171.7(4) . . . . ?
C40 N3 C33 C34 4.0(5) . . . . ?
C40 C41 C42 C43 0.8(7) . . . . ?
C41 C42 C43 C38 -1.7(8) . . . . ?
C43 C38 C39 C34 174.5(4) . . . . ?
C43 C38 C39 C40 0.1(6) . . . . ?
C44 C48 C49 C50 174.7(5) . . . . ?
C45 C44 C48 O1 171.6(5) . . . . ?
C45 C44 C48 C49 -8.4(8) . . . . ?
C46 C44 C48 O1 -65.7(6) . . . . ?
C46 C44 C48 C49 114.3(6) . . . . ?
C47 C44 C48 O1 49.5(7) . . . . ?
C47 C44 C48 C49 -130.5(6) . . . . ?
C48 C49 C50 O2 -9.8(8) . . . . ?
C48 C49 C50 C51 171.1(5) . . . . ?
C49 C50 C51 C52 53.4(6) . . . . ?
C49 C50 C51 C53 -64.2(6) . . . . ?
C49 C50 C51 C54 173.0(5) . . . . ?
C55 S2 C56 C57 176.7(5) . . . . ?
C55 S2 C56 C61 -1.5(3) . . . . ?
C55 N4 C61 C56 -1.0(5) . . . . ?
C55 N4 C61 C60 -179.9(4) . . . . ?
C55 C36 C37 C32 -176.4(4) . . . . ?
C56 S2 C55 N4 1.0(3) . . . . ?
C56 S2 C55 C36 -178.4(4) . . . . ?
C56 C57 C58 C59 -0.9(9) . . . . ?
C57 C56 C61 N4 -176.7(4) . . . . ?
C57 C56 C61 C60 2.3(7) . . . . ?
C57 C58 C59 C60 2.4(9) . . . . ?
C58 C59 C60 C61 -1.4(8) . . . . ?
C59 C60 C61 N4 178.0(4) . . . . ?
C59 C60 C61 C56 -0.9(7) . . . . ?
C61 N4 C55 S2 -0.2(4) . . . . ?
C61 N4 C55 C36 179.3(3) . . . . ?
C61 C56 C57 C58 -1.4(8) . . . . ?
Ir2 O3 C118 C117 7.0(6) . . . . ?
Ir2 O3 C118 C119 -171.9(2) . . . . ?
Ir2 O4 C116 C114 -170.4(3) . . . . ?
Ir2 O4 C116 C117 11.2(6) . . . . ?
Ir2 N5 C105 S3 -169.88(19) . . . . ?
Ir2 N5 C105 C103 14.6(5) . . . . ?
Ir2 N5 C106 C107 168.5(3) . . . . ?
Ir2 N5 C106 C111 -13.7(6) . . . . ?
Ir2 N7 C62 C63 -11.6(7) . . . . ?
Ir2 N7 C62 C67 170.8(3) . . . . ?
Ir2 N7 C68 S4 -173.36(18) . . . . ?
Ir2 N7 C68 C69 13.2(5) . . . . ?
Ir2 C102 C103 C104 175.3(4) . . . . ?
Ir2 C102 C103 C105 -11.1(5) . . . . ?
S3 C107 C108 C109 177.9(4) . . . . ?
S4 C68 C69 C70 5.7(6) . . . . ?
S4 C68 C69 C74 -169.1(3) . . . . ?
O3 C118 C119 C120 -56.7(5) . . . . ?
O3 C118 C119 C121 -179.2(4) . . . . ?
O3 C118 C119 C122 60.5(5) . . . . ?
O4 C116 C117 C118 -3.1(7) . . . . ?
N5 C106 C107 S3 -0.1(4) . . . . ?
N5 C106 C107 C108 178.0(4) . . . . ?
N5 C106 C111 C110 -178.1(4) . . . . ?
N6 C93 C94 C95 179.5(6) . . . . ?
N6 C93 C98 C97 -179.6(5) . . . . ?
N6 C93 C98 C99 -0.7(6) . . . . ?
N6 C100 C101 C91 -2.1(5) . . . . ?
N6 C100 C101 C102 -180.0(4) . . . . ?
N7 C62 C63 C64 180.0(4) . . . . ?
N7 C62 C67 S4 1.7(5) . . . . ?
N7 C62 C67 C66 179.7(4) . . . . ?
N7 C68 C69 C70 178.3(4) . . . . ?
N7 C68 C69 C74 3.5(5) . . . . ?
N8 C72 C73 C74 178.4(3) . . . . ?
N8 C72 C73 C81 -2.4(5) . . . . ?
N8 C82 C83 C84 -176.3(4) . . . . ?
C62 N7 C68 S4 0.6(5) . . . . ?
C62 N7 C68 C69 -172.9(4) . . . . ?
C62 C63 C64 C65 1.0(8) . . . . ?
C63 C62 C67 S4 -176.1(4) . . . . ?
C63 C62 C67 C66 1.9(7) . . . . ?
C63 C64 C65 C66 1.4(9) . . . . ?
C64 C65 C66 C67 -2.1(9) . . . . ?
C65 C66 C67 S4 178.1(4) . . . . ?
C65 C66 C67 C62 0.5(8) . . . . ?
C67 S4 C68 N7 0.3(3) . . . . ?
C67 S4 C68 C69 173.2(4) . . . . ?
C67 C62 C63 C64 -2.6(7) . . . . ?
C68 S4 C67 C62 -1.1(3) . . . . ?
C68 S4 C67 C66 -178.9(5) . . . . ?
C68 N7 C62 C63 176.1(4) . . . . ?
C68 N7 C62 C67 -1.5(5) . . . . ?
C68 C69 C70 C71 -173.7(4) . . . . ?
C68 C69 C74 Ir2 -18.5(4) . . . . ?
C68 C69 C74 C73 168.7(3) . . . . ?
C69 C70 C71 C72 2.9(6) . . . . ?
C69 C70 C71 C75 177.3(5) . . . . ?
C70 C69 C74 Ir2 167.0(3) . . . . ?
C70 C69 C74 C73 -5.8(6) . . . . ?
C70 C71 C72 N8 176.0(4) . . . . ?
C70 C71 C72 C73 -0.5(7) . . . . ?
C70 C71 C75 C76 3.8(10) . . . . ?
C70 C71 C75 C80 -174.0(6) . . . . ?
C71 C72 C73 C74 -5.2(7) . . . . ?
C71 C72 C73 C81 174.0(4) . . . . ?
C71 C75 C76 C77 -179.3(5) . . . . ?
C71 C75 C80 N8 -0.6(5) . . . . ?
C71 C75 C80 C79 -179.8(4) . . . . ?
C72 N8 C80 C75 0.3(5) . . . . ?
C72 N8 C80 C79 179.4(5) . . . . ?
C72 N8 C82 C81 -2.3(5) . . . . ?
C72 N8 C82 C83 175.3(4) . . . . ?
C72 C71 C75 C76 178.5(5) . . . . ?
C72 C71 C75 C80 0.6(5) . . . . ?
C72 C73 C74 Ir2 -163.4(3) . . . . ?
C72 C73 C74 C69 7.4(5) . . . . ?
C72 C73 C81 C82 0.8(4) . . . . ?
C72 C73 C81 C86 -172.9(5) . . . . ?
C73 C81 C82 N8 0.9(4) . . . . ?
C73 C81 C82 C83 -176.9(4) . . . . ?
C73 C81 C86 C85 174.6(4) . . . . ?
C74 C69 C70 C71 0.3(6) . . . . ?
C74 C73 C81 C82 179.7(5) . . . . ?
C74 C73 C81 C86 5.9(9) . . . . ?
C75 C71 C72 N8 -0.5(5) . . . . ?
C75 C71 C72 C73 -177.0(5) . . . . ?
C75 C76 C77 C78 1.6(8) . . . . ?
C76 C75 C80 N8 -178.8(4) . . . . ?
C76 C75 C80 C79 2.0(7) . . . . ?
C76 C77 C78 C79 -2.0(9) . . . . ?
C77 C78 C79 C80 2.3(8) . . . . ?
C78 C79 C80 N8 178.7(5) . . . . ?
C78 C79 C80 C75 -2.3(7) . . . . ?
C80 N8 C72 C71 0.2(5) . . . . ?
C80 N8 C72 C73 177.3(4) . . . . ?
C80 N8 C82 C81 -172.6(6) . . . . ?
C80 N8 C82 C83 5.1(10) . . . . ?
C80 C75 C76 C77 -1.6(7) . . . . ?
C81 C73 C74 Ir2 17.9(8) . . . . ?
C81 C73 C74 C69 -171.3(5) . . . . ?
C81 C82 C83 C84 1.1(7) . . . . ?
C82 N8 C72 C71 -174.0(4) . . . . ?
C82 N8 C72 C73 3.1(5) . . . . ?
C82 N8 C80 C75 170.6(6) . . . . ?
C82 N8 C80 C79 -10.3(10) . . . . ?
C82 C81 C86 C85 1.3(6) . . . . ?
C82 C83 C84 C85 0.5(7) . . . . ?
C83 C84 C85 C86 -1.2(8) . . . . ?
C84 C85 C86 C81 0.2(7) . . . . ?
C86 C81 C82 N8 175.9(4) . . . . ?
C86 C81 C82 C83 -2.0(6) . . . . ?
C87 C88 C89 C90 0.6(9) . . . . ?
C88 C87 C92 N6 -177.5(6) . . . . ?
C88 C87 C92 C91 0.9(9) . . . . ?
C88 C89 C90 C91 -2.3(8) . . . . ?
C89 C90 C91 C92 3.2(7) . . . . ?
C89 C90 C91 C101 176.8(5) . . . . ?
C90 C91 C92 N6 176.2(4) . . . . ?
C90 C91 C92 C87 -2.5(7) . . . . ?
C90 C91 C101 C100 -173.4(6) . . . . ?
C90 C91 C101 C102 3.5(11) . . . . ?
C91 C101 C102 Ir2 11.1(9) . . . . ?
C91 C101 C102 C103 -173.5(6) . . . . ?
C92 N6 C93 C94 -10.5(12) . . . . ?
C92 N6 C93 C98 169.8(7) . . . . ?
C92 N6 C100 C99 -174.1(4) . . . . ?
C92 N6 C100 C101 2.7(6) . . . . ?
C92 C87 C88 C89 0.1(9) . . . . ?
C92 C91 C101 C100 0.7(5) . . . . ?
C92 C91 C101 C102 177.6(6) . . . . ?
C93 N6 C92 C87 7.6(12) . . . . ?
C93 N6 C92 C91 -171.0(7) . . . . ?
C93 N6 C100 C99 -0.6(6) . . . . ?
C93 N6 C100 C101 176.1(4) . . . . ?
C93 C94 C95 C96 0.3(10) . . . . ?
C93 C98 C99 C100 0.3(6) . . . . ?
C93 C98 C99 C104 -176.1(6) . . . . ?
C94 C93 C98 C97 0.7(8) . . . . ?
C94 C93 C98 C99 179.6(5) . . . . ?
C94 C95 C96 C97 0.6(12) . . . . ?
C95 C96 C97 C98 -0.7(10) . . . . ?
C96 C97 C98 C93 0.1(8) . . . . ?
C96 C97 C98 C99 -178.5(6) . . . . ?
C97 C98 C99 C100 179.0(6) . . . . ?
C97 C98 C99 C104 2.7(11) . . . . ?
C98 C93 C94 C95 -0.9(9) . . . . ?
C98 C99 C100 N6 0.2(6) . . . . ?
C98 C99 C100 C101 -175.7(5) . . . . ?
C98 C99 C104 C103 177.0(6) . . . . ?
C99 C100 C101 C91 173.8(5) . . . . ?
C99 C100 C101 C102 -4.1(8) . . . . ?
C100 N6 C92 C87 176.5(5) . . . . ?
C100 N6 C92 C91 -2.1(6) . . . . ?
C100 N6 C93 C94 -179.5(5) . . . . ?
C100 N6 C93 C98 0.8(6) . . . . ?
C100 C99 C104 C103 0.9(6) . . . . ?
C100 C101 C102 Ir2 -172.2(4) . . . . ?
C100 C101 C102 C103 3.2(6) . . . . ?
C101 C91 C92 N6 0.8(5) . . . . ?
C101 C91 C92 C87 -177.9(5) . . . . ?
C101 C102 C103 C104 -1.2(6) . . . . ?
C101 C102 C103 C105 172.5(4) . . . . ?
C102 C103 C104 C99 -1.1(7) . . . . ?
C102 C103 C105 S3 -177.3(3) . . . . ?
C102 C103 C105 N5 -2.4(6) . . . . ?
C104 C99 C100 N6 177.8(4) . . . . ?
C104 C99 C100 C101 1.8(8) . . . . ?
C104 C103 C105 S3 -3.2(6) . . . . ?
C104 C103 C105 N5 171.7(4) . . . . ?
C105 S3 C107 C106 1.1(3) . . . . ?
C105 S3 C107 C108 -176.8(5) . . . . ?
C105 N5 C106 C107 -1.3(5) . . . . ?
C105 N5 C106 C111 176.5(4) . . . . ?
C105 C103 C104 C99 -174.3(4) . . . . ?
C106 N5 C105 S3 2.2(5) . . . . ?
C106 N5 C105 C103 -173.4(4) . . . . ?
C106 C107 C108 C109 0.2(7) . . . . ?
C107 S3 C105 N5 -1.9(4) . . . . ?
C107 S3 C105 C103 173.2(4) . . . . ?
C107 C106 C111 C110 -0.4(6) . . . . ?
C107 C108 C109 C110 -0.1(8) . . . . ?
C108 C109 C110 C111 -0.3(7) . . . . ?
C109 C110 C111 C106 0.5(6) . . . . ?
C111 C106 C107 S3 -178.1(3) . . . . ?
C111 C106 C107 C108 0.0(6) . . . . ?
C112 C114 C116 O4 -60.2(5) . . . . ?
C112 C114 C116 C117 118.3(5) . . . . ?
C113 C114 C116 O4 57.6(5) . . . . ?
C113 C114 C116 C117 -124.0(5) . . . . ?
C114 C116 C117 C118 178.6(4) . . . . ?
C115 C114 C116 O4 178.7(4) . . . . ?
C115 C114 C116 C117 -2.9(6) . . . . ?
C116 C117 C118 O3 -7.1(7) . . . . ?
C116 C117 C118 C119 171.8(4) . . . . ?
C117 C118 C119 C120 124.3(4) . . . . ?
C117 C118 C119 C121 1.9(6) . . . . ?
C117 C118 C119 C122 -118.5(4) . . . . ?

_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 -0.221 -0.368 0.332 1626.7 268.9 ?

_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_240318zh_zyx_th2_0m
_database_code_depnum_ccdc_archive 'CCDC 2344117'
loop_
_audit_author_name
_audit_author_address
THZICZ
;Nanjing University
China
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H41 Ir N4 O2 S2'
_chemical_formula_sum            'C53 H41 Ir N4 O2 S2'
_chemical_formula_weight         1022.22
_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 0.0137 0.0067 '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 -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   16.8239(11)
_cell_length_b                   15.1822(10)
_cell_length_c                   19.1241(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.412(2)
_cell_angle_gamma                90
_cell_volume                     4880.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.92
_cell_measurement_theta_min      3.41
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    4.256
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6099
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1478 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.8125.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.14
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25937
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.987
_diffrn_reflns_theta_min         3.413
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4207
_reflns_number_total             4435
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.071
_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)+(0.0312P)²+10.0680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0669
_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), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C20(H20), C21(H21), C23(H23)
2.b Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.500000 0.38985(2) 0.750000 0.02452(7) Uani 1 2 d S T P . .
S1 S 0.74444(5) 0.38485(5) 0.84254(5) 0.0428(2) Uani 1 1 d . . . . .
O1 O 0.55871(12) 0.48966(12) 0.69417(10) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.61655(15) 0.16064(16) 0.55996(12) 0.0334(5) Uani 1 1 d . . . . .
N2 N 0.59595(15) 0.39644(14) 0.81670(13) 0.0287(5) Uani 1 1 d . . . . .
C1 C 0.74989(18) 0.17810(19) 0.58211(15) 0.0329(6) Uani 1 1 d . . . . .
C2 C 0.82985(19) 0.1724(2) 0.56614(17) 0.0383(7) Uani 1 1 d . . . . .
H2 H 0.870122 0.195370 0.597336 0.046 Uiso 1 1 calc R . . . .
C3 C 0.8495(2) 0.1327(2) 0.50416(18) 0.0432(8) Uani 1 1 d . . . . .
H3 H 0.903781 0.129657 0.492564 0.052 Uiso 1 1 calc R . . . .
C4 C 0.7916(2) 0.0972(2) 0.45838(18) 0.0455(8) Uani 1 1 d . . . . .
H4 H 0.807138 0.070314 0.416221 0.055 Uiso 1 1 calc R . . . .
C5 C 0.7116(2) 0.10028(19) 0.47316(17) 0.0397(8) Uani 1 1 d . . . . .
H5 H 0.671995 0.074955 0.442503 0.048 Uiso 1 1 calc R . . . .
C6 C 0.69202(19) 0.14175(19) 0.53436(15) 0.0333(6) Uani 1 1 d . . . . .
C7 C 0.70770(17) 0.22217(18) 0.63773(15) 0.0304(6) Uani 1 1 d . . . . .
C8 C 0.62796(17) 0.21021(18) 0.61946(15) 0.0305(6) Uani 1 1 d . . . . .
C9 C 0.55904(17) 0.24519(18) 0.64516(14) 0.0289(6) Uani 1 1 d . . . . .
C10 C 0.49615(18) 0.20962(18) 0.59618(14) 0.0302(6) Uani 1 1 d . . . . .
C11 C 0.41358(18) 0.2119(2) 0.59335(17) 0.0372(7) Uani 1 1 d . . . . .
H11 H 0.385897 0.243936 0.627381 0.045 Uiso 1 1 calc R . . . .
C12 C 0.3718(2) 0.1669(2) 0.54028(18) 0.0444(8) Uani 1 1 d . . . . .
H12 H 0.315333 0.168882 0.538227 0.053 Uiso 1 1 calc R . . . .
C13 C 0.4108(2) 0.1193(2) 0.49030(18) 0.0442(8) Uani 1 1 d . . . . .
H13 H 0.380506 0.089039 0.454746 0.053 Uiso 1 1 calc R . . . .
C14 C 0.4924(2) 0.11495(19) 0.49126(17) 0.0384(7) Uani 1 1 d . . . . .
H14 H 0.519091 0.082677 0.456751 0.046 Uiso 1 1 calc R . . . .
C15 C 0.53447(18) 0.15928(18) 0.54430(15) 0.0322(6) Uani 1 1 d . . . . .
C16 C 0.57010(16) 0.30382(17) 0.70236(14) 0.0256(5) Uani 1 1 d . . . . .
C17 C 0.65284(16) 0.31157(17) 0.72729(14) 0.0276(6) Uani 1 1 d . . . . .
C18 C 0.72006(17) 0.27523(18) 0.69635(15) 0.0298(6) Uani 1 1 d . . . . .
H18 H 0.772242 0.286706 0.715058 0.036 Uiso 1 1 calc R . . . .
C19 C 0.66109(16) 0.36328(18) 0.79049(15) 0.0288(6) Uani 1 1 d . . . . .
C20 C 0.6875(2) 0.4408(2) 0.90055(18) 0.0451(8) Uani 1 1 d . . . . .
H20 H 0.707728 0.468468 0.942157 0.054 Uiso 1 1 calc R . . . .
C21 C 0.61064(19) 0.4400(2) 0.87894(15) 0.0358(7) Uani 1 1 d . . . . .
H21 H 0.569962 0.467200 0.904357 0.043 Uiso 1 1 calc R . . . .
C22 C 0.54950(17) 0.57191(18) 0.70258(15) 0.0300(6) Uani 1 1 d . . . . .
C23 C 0.500000 0.6118(3) 0.750000 0.0394(11) Uani 1 2 d S T P . .
H23 H 0.500000 0.674336 0.750002 0.047 Uiso 1 2 calc RS T P . .
C24 C 0.5999(2) 0.6287(2) 0.65482(18) 0.0403(7) Uani 1 1 d . . . . .
C25 C 0.5805(3) 0.6016(2) 0.57840(19) 0.0522(9) Uani 1 1 d . . . . .
H25A H 0.591626 0.538730 0.572601 0.078 Uiso 1 1 calc GR . . . .
H25B H 0.613346 0.635911 0.547213 0.078 Uiso 1 1 calc GR . . . .
H25C H 0.524135 0.612957 0.566762 0.078 Uiso 1 1 calc GR . . . .
C26 C 0.6870(2) 0.6087(2) 0.6745(2) 0.0569(10) Uani 1 1 d . . . . .
H26A H 0.699080 0.627224 0.722844 0.085 Uiso 1 1 calc GR . . . .
H26B H 0.721286 0.640813 0.643011 0.085 Uiso 1 1 calc GR . . . .
H26C H 0.696622 0.545319 0.670123 0.085 Uiso 1 1 calc GR . . . .
C27 C 0.5854(3) 0.7278(2) 0.6619(2) 0.0596(10) Uani 1 1 d . . . . .
H27A H 0.530201 0.741301 0.647208 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.621526 0.759952 0.632145 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.595102 0.745547 0.710744 0.089 Uiso 1 1 calc GR . . . .


_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 2.1214(19) 2_656 ?
Ir1 O1 2.1214(19) . ?
Ir1 N2 2.017(2) 2_656 ?
Ir1 N2 2.017(2) . ?
Ir1 C16 2.004(3) 2_656 ?
Ir1 C16 2.004(3) . ?
S1 C19 1.717(3) . ?
S1 C20 1.720(3) . ?
O1 C22 1.269(3) . ?
N1 C6 1.409(4) . ?
N1 C8 1.371(4) . ?
N1 C15 1.401(4) . ?
N2 C19 1.324(4) . ?
N2 C21 1.375(4) . ?
C1 C2 1.395(4) . ?
C1 C6 1.418(4) . ?
C1 C7 1.465(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C7 C8 1.384(4) . ?
C7 C18 1.389(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.485(4) . ?
C9 C16 1.417(4) . ?
C10 C11 1.388(4) . ?
C10 C15 1.428(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C16 C17 1.457(4) . ?
C17 C18 1.411(4) . ?
C17 C19 1.443(4) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.341(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(3) . ?
C22 C24 1.537(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.540(5) . ?
C24 C26 1.528(5) . ?
C24 C27 1.532(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O1 Ir1 O1 88.83(10) . 2_656 ?
N2 Ir1 O1 91.34(9) . 2_656 ?
N2 Ir1 O1 91.35(9) 2_656 . ?
N2 Ir1 O1 84.59(9) . . ?
N2 Ir1 O1 84.59(9) 2_656 2_656 ?
N2 Ir1 N2 174.32(12) 2_656 . ?
C16 Ir1 O1 86.64(9) 2_656 2_656 ?
C16 Ir1 O1 171.71(9) 2_656 . ?
C16 Ir1 O1 86.64(9) . . ?
C16 Ir1 O1 171.71(9) . 2_656 ?
C16 Ir1 N2 102.44(10) 2_656 . ?
C16 Ir1 N2 81.33(10) . . ?
C16 Ir1 N2 102.44(10) . 2_656 ?
C16 Ir1 N2 81.33(10) 2_656 2_656 ?
C16 Ir1 C16 98.67(15) 2_656 . ?
C19 S1 C20 90.27(15) . . ?
C22 O1 Ir1 125.25(18) . . ?
C8 N1 C6 107.7(2) . . ?
C8 N1 C15 106.7(2) . . ?
C15 N1 C6 144.8(3) . . ?
C19 N2 Ir1 113.26(19) . . ?
C19 N2 C21 112.9(3) . . ?
C21 N2 Ir1 132.9(2) . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 C7 133.5(3) . . ?
C6 C1 C7 107.7(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C1 107.5(2) . . ?
C5 C6 N1 129.6(3) . . ?
C5 C6 C1 122.8(3) . . ?
C8 C7 C1 104.5(2) . . ?
C8 C7 C18 113.0(3) . . ?
C18 C7 C1 142.2(3) . . ?
N1 C8 C7 112.4(3) . . ?
N1 C8 C9 114.5(3) . . ?
C7 C8 C9 132.7(3) . . ?
C8 C9 C10 102.8(2) . . ?
C8 C9 C16 115.5(3) . . ?
C16 C9 C10 141.5(3) . . ?
C11 C10 C9 134.5(3) . . ?
C11 C10 C15 117.8(3) . . ?
C15 C10 C9 107.6(2) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.8(3) . . ?
C15 C14 H14 121.1 . . ?
N1 C15 C10 108.3(2) . . ?
C14 C15 N1 129.2(3) . . ?
C14 C15 C10 122.5(3) . . ?
C9 C16 Ir1 134.4(2) . . ?
C9 C16 C17 113.3(2) . . ?
C17 C16 Ir1 111.78(18) . . ?
C18 C17 C16 127.1(2) . . ?
C18 C17 C19 120.9(2) . . ?
C19 C17 C16 112.0(2) . . ?
C7 C18 C17 118.0(3) . . ?
C7 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
N2 C19 S1 112.1(2) . . ?
N2 C19 C17 118.2(2) . . ?
C17 C19 S1 129.6(2) . . ?
S1 C20 H20 124.7 . . ?
C21 C20 S1 110.7(2) . . ?
C21 C20 H20 124.7 . . ?
N2 C21 H21 123.0 . . ?
C20 C21 N2 114.0(3) . . ?
C20 C21 H21 123.0 . . ?
O1 C22 C23 126.0(3) . . ?
O1 C22 C24 113.8(3) . . ?
C23 C22 C24 120.2(3) . . ?
C22 C23 C22 128.6(4) 2_656 . ?
C22 C23 H23 115.7 . . ?
C22 C23 H23 115.7 2_656 . ?
C22 C24 C25 108.3(3) . . ?
C26 C24 C22 106.9(3) . . ?
C26 C24 C25 110.1(3) . . ?
C26 C24 C27 109.2(3) . . ?
C27 C24 C22 113.9(3) . . ?
C27 C24 C25 108.5(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 O1 C22 C23 0.5(4) . . . . ?
Ir1 O1 C22 C24 179.96(19) . . . . ?
Ir1 N2 C19 S1 170.64(13) . . . . ?
Ir1 N2 C19 C17 -13.0(3) . . . . ?
Ir1 N2 C21 C20 -167.8(2) . . . . ?
Ir1 C16 C17 C18 -166.2(2) . . . . ?
Ir1 C16 C17 C19 13.6(3) . . . . ?
S1 C20 C21 N2 -0.5(4) . . . . ?
O1 C22 C23 C22 -0.3(2) . . . 2_656 ?
O1 C22 C24 C25 55.9(4) . . . . ?
O1 C22 C24 C26 -62.7(3) . . . . ?
O1 C22 C24 C27 176.7(3) . . . . ?
N1 C8 C9 C10 2.3(3) . . . . ?
N1 C8 C9 C16 -173.9(2) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C1 C7 C8 N1 2.3(3) . . . . ?
C1 C7 C8 C9 -170.3(3) . . . . ?
C1 C7 C18 C17 170.3(4) . . . . ?
C2 C1 C6 N1 -176.4(3) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C1 C7 C8 173.6(3) . . . . ?
C2 C1 C7 C18 0.7(7) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C4 C5 C6 N1 174.6(3) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C6 N1 C8 C7 -3.2(3) . . . . ?
C6 N1 C8 C9 170.8(2) . . . . ?
C6 N1 C15 C10 -167.3(4) . . . . ?
C6 N1 C15 C14 16.0(6) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C6 C1 C7 C8 -0.6(3) . . . . ?
C6 C1 C7 C18 -173.5(4) . . . . ?
C7 C1 C2 C3 -172.8(3) . . . . ?
C7 C1 C6 N1 -1.3(3) . . . . ?
C7 C1 C6 C5 175.8(3) . . . . ?
C7 C8 C9 C10 174.7(3) . . . . ?
C7 C8 C9 C16 -1.4(5) . . . . ?
C8 N1 C6 C1 2.6(3) . . . . ?
C8 N1 C6 C5 -174.1(3) . . . . ?
C8 N1 C15 C10 0.0(3) . . . . ?
C8 N1 C15 C14 -176.8(3) . . . . ?
C8 C7 C18 C17 -2.2(4) . . . . ?
C8 C9 C10 C11 174.2(3) . . . . ?
C8 C9 C10 C15 -2.1(3) . . . . ?
C8 C9 C16 Ir1 166.9(2) . . . . ?
C8 C9 C16 C17 -4.4(4) . . . . ?
C9 C10 C11 C12 -177.0(3) . . . . ?
C9 C10 C15 N1 1.4(3) . . . . ?
C9 C10 C15 C14 178.4(3) . . . . ?
C9 C16 C17 C18 7.1(4) . . . . ?
C9 C16 C17 C19 -173.1(2) . . . . ?
C10 C9 C16 Ir1 -7.1(6) . . . . ?
C10 C9 C16 C17 -178.3(3) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C10 C15 N1 -175.6(3) . . . . ?
C11 C10 C15 C14 1.4(4) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 N1 175.2(3) . . . . ?
C13 C14 C15 C10 -1.1(4) . . . . ?
C15 N1 C6 C1 169.9(4) . . . . ?
C15 N1 C6 C5 -6.9(6) . . . . ?
C15 N1 C8 C7 -175.5(2) . . . . ?
C15 N1 C8 C9 -1.5(3) . . . . ?
C15 C10 C11 C12 -1.0(4) . . . . ?
C16 C9 C10 C11 -11.5(6) . . . . ?
C16 C9 C10 C15 172.3(3) . . . . ?
C16 C17 C18 C7 -3.6(4) . . . . ?
C16 C17 C19 S1 175.2(2) . . . . ?
C16 C17 C19 N2 -0.5(4) . . . . ?
C18 C7 C8 N1 177.6(2) . . . . ?
C18 C7 C8 C9 5.0(5) . . . . ?
C18 C17 C19 S1 -5.0(4) . . . . ?
C18 C17 C19 N2 179.3(3) . . . . ?
C19 S1 C20 C21 0.5(3) . . . . ?
C19 N2 C21 C20 0.3(4) . . . . ?
C19 C17 C18 C7 176.6(3) . . . . ?
C20 S1 C19 N2 -0.3(2) . . . . ?
C20 S1 C19 C17 -176.2(3) . . . . ?
C21 N2 C19 S1 0.1(3) . . . . ?
C21 N2 C19 C17 176.5(2) . . . . ?
C23 C22 C24 C25 -124.6(3) . . . . ?
C23 C22 C24 C26 116.8(3) . . . . ?
C23 C22 C24 C27 -3.8(4) . . . . ?
C24 C22 C23 C22 -179.7(3) . . . 2_656 ?

_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 0.470 0.750 235.2 40.7 ?
2 0.000 0.530 0.250 235.2 38.3 ?
3 0.500 0.030 0.250 235.2 38.3 ?
4 0.500 0.970 0.750 235.2 40.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
