# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ag281p-2
_database_code_depnum_ccdc_archive 'CCDC 2096259'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H48 Ir N3, C H2 Cl2'
_chemical_formula_sum            'C70 H50 Cl2 Ir N3'
_chemical_formula_weight         1196.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H50 Cl2 Ir N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.85396(12)
_cell_length_b                   14.21567(12)
_cell_length_c                   14.60645(14)
_cell_angle_alpha                100.2746(8)
_cell_angle_beta                 100.6552(8)
_cell_angle_gamma                105.2857(7)
_cell_volume                     2647.62(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45783
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      75.9960
_cell_measurement_theta_min      3.1620
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.297
_exptl_absorpt_coefficient_mu    6.173
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0183
0 0 1 0.0253
0 -1 0 0.0765
1 0 0 0.1085
-1 0 0 0.1403
-2 1 0 0.1257
2 2 -1 0.1157
-1 -1 2 0.1118
2 -1 0 0.1097
1 0 -2 0.0602
-1 2 0 0.1185
1 -1 1 0.0983
0 2 -1 0.0792

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0000 -1.0000 -0.1022 -0.0003 -0.0422
0.0000 0.0000 1.0000 0.1022 0.0003 0.0422
-0.0000 -1.0000 0.0000 0.0076 0.0704 -0.0915
1.0000 -0.0000 -0.0000 -0.0090 0.0677 0.0973
-1.0000 0.0000 0.0000 0.0090 -0.0677 -0.0973
-2.0000 1.0000 0.0000 0.0104 -0.2057 -0.1031
2.0000 2.0000 -1.0000 -0.1355 -0.0057 0.3355
-1.0000 -1.0000 2.0000 0.2210 0.0033 -0.1044
2.0000 -1.0000 -0.0000 -0.0104 0.2057 0.1031
1.0000 -0.0000 -2.0000 -0.2133 0.0670 0.0129
-1.0000 2.0000 -0.0000 -0.0063 -0.2084 0.0858
1.0000 -1.0000 1.0000 0.1008 0.1383 0.0480
-0.0000 2.0000 -1.0000 -0.1174 -0.1410 0.1409

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56071
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.166
_diffrn_reflns_theta_min         3.171
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  84.00   0.50    0.05    --   46.00  73.00  65.85   70
  2  ω     55.00  85.00   0.50    0.05    --   50.00  69.00  13.24   60
  3  ω     57.00  88.00   0.50    0.05    --   50.00  64.00 -58.95   62
  4  ω     46.00  76.00   0.50    0.05    --   38.00  60.00-147.72   60
  5  ω     10.00  35.00   0.50    0.05    --   59.26 -30.00 -90.00   50
  6  ω     74.00 100.00   0.50    0.05    --   79.85-111.00-120.00   52
  7  ω     39.00 110.00   0.50    0.05    --   83.00-122.00  11.35  142
  8  ω     55.00 101.00   0.50    0.05    --   79.85-111.00  30.00   92
  9  ω     46.00 116.00   0.50    0.05    --   83.00-130.00 170.33  140
 10  ω     68.00 109.00   0.50    0.05    --   83.00-117.00  73.70   82
 11  ω     60.00  99.00   0.50    0.05    --   79.85-111.00  90.00   78
 12  ω     48.00  74.00   0.50    0.05    --   79.85-111.00 -30.00   52
 13  ω     48.00 103.00   0.50    0.05    --   79.85-111.00 -90.00  110
 14  ω     53.00 102.00   0.50    0.05    --   79.85-111.00-150.00   98
 15  ω     69.00 103.00   0.50    0.05    --   79.85-111.00-180.00   68
 16  ω     40.00  87.00   0.50    0.05    --   79.85 -95.00-180.00   94
 17  ω     59.00  86.00   0.50    0.05    --   79.85-111.00 -60.00   54
 18  ω     53.00  78.00   0.50    0.05    --   79.85 -95.00   0.00   50
 19  ω     40.00  78.00   0.50    0.05    --   79.85 -95.00  60.00   76
 20  ω     45.00  82.00   0.50    0.05    --   83.00-108.00 123.11   74
 21  ω     41.00  67.00   0.50    0.05    --   79.85 -95.00 150.00   52
 22  ω     46.00  73.00   0.50    0.05    --   79.85 -95.00  90.00   54
 23  ω     41.00  82.00   0.50    0.05    --   73.26 -95.00  60.00   82
 24  ω     51.00  79.00   0.50    0.05    --   73.26 -93.00 124.00   56
 25  ω     41.00  71.00   0.50    0.05    --   79.85 -95.00  30.00   60
 26  ω     41.00  66.00   0.50    0.05    --   79.85 -93.00 124.00   50
 27  ω     20.00  61.00   0.50    0.05    --   59.26 -93.00 124.00   82
 28  ω     43.00  84.00   0.50    0.05    --   79.85 -95.00 -60.00   82
 29  ω     42.00  79.00   0.50    0.05    --   79.85 -95.00-120.00   74
 30  ω     48.00  74.00   0.50    0.05    --   79.85 -95.00-150.00   52
 31  ω     68.00  94.00   0.50    0.05    --   79.85   0.00-180.00   52
 32  ω     90.00 116.00   0.50    0.05    --   83.00  80.00 -70.18   52
 33  ω     97.00 126.00   0.50    0.05    --   83.00  58.00  -9.51   58
 34  ω     81.00 125.00   0.50    0.05    --   79.85  30.00-120.00   88
 35  ω     82.00 108.00   0.50    0.05    --   70.00  73.00  43.37   52
 36  ω     75.00 101.00   0.50    0.05    --   66.00  74.00 135.62   52
 37  ω     90.00 127.00   0.50    0.05    --   83.00  59.00 165.70   74
 38  ω     83.00 108.00   0.50    0.05    --   79.85  30.00  60.00   50
 39  ω     96.00 121.00   0.50    0.05    --   79.85  30.00  30.00   50
 40  ω     82.00 107.00   0.50    0.05    --   79.85  30.00 -30.00   50
 41  ω     81.00 128.00   0.50    0.05    --   79.85  30.00 -60.00   94
 42  ω     68.00 127.00   0.50    0.05    --   83.00  24.00 -88.72  118
 43  ω     49.00 106.00   0.50    0.05    --   83.00   7.00-143.92  114
 44  ω     83.00 114.00   0.50    0.05    --   79.85   0.00-120.00   62
 45  ω     86.00 115.00   0.50    0.05    --   79.85  15.00 -60.00   58
 46  ω     55.00 102.00   0.50    0.05    --   83.00   6.00  39.13   94
 47  ω     46.00 104.00   0.50    0.05    --   83.00   5.00 123.85  116
 48  ω     63.00 132.00   0.50    0.05    --   83.00  22.00 122.45  138
 49  ω     67.00 120.00   0.50    0.05    --   79.85 178.00 120.00  106
 50  ω     55.00 110.00   0.50    0.05    --   83.00 161.00-120.20  110
 51  ω     94.00 119.00   0.50    0.05    --   79.85 178.00 -60.00   50
 52  ω     16.00  41.00   0.50    0.05    --   18.00  82.00 168.72   50
 53  ω    -66.00 -27.00   0.50    0.05    --  -62.07  93.00-124.00   78
 54  ω    -68.00 -42.00   0.50    0.05    --  -74.55  93.00-124.00   52
 55  ω   -113.00 -63.00   0.50    0.05    --  -79.25 130.00-176.35  100
 56  ω   -114.00 -87.00   0.50    0.05    --  -79.25 132.00-144.94   54
 57  ω   -113.00 -66.00   0.50    0.05    --  -79.25 130.00-114.41   94
 58  ω    -75.00 -32.00   0.50    0.05    --  -75.95 125.00 -90.00   86
 59  ω    -85.00 -60.00   0.50    0.05    --  -75.95  93.00-124.00   50
 60  ω   -106.00 -75.00   0.50    0.05    --  -70.00 -72.00-148.94   62
 61  ω   -122.00 -87.00   0.50    0.05    --  -75.95-125.00-120.00   70
 62  ω   -120.00 -89.00   0.50    0.05    --  -79.25 -58.00-125.26   62
 63  ω   -121.00 -76.00   0.50    0.05    --  -75.95-125.00  30.00   90
 64  ω   -119.00 -89.00   0.50    0.05    --  -79.25 -58.00 133.46   60
 65  ω   -119.00 -80.00   0.50    0.05    --  -79.25-118.00 144.03   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0090127000
_diffrn_orient_matrix_UB_12      -0.0076410000
_diffrn_orient_matrix_UB_13      0.1021539000
_diffrn_orient_matrix_UB_21      0.0676525000
_diffrn_orient_matrix_UB_22      -0.0703629000
_diffrn_orient_matrix_UB_23      0.0003048000
_diffrn_orient_matrix_UB_31      0.0973385000
_diffrn_orient_matrix_UB_32      0.0915457000
_diffrn_orient_matrix_UB_33      0.0422348000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10760
_reflns_number_total             10852
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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, 2015)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10852
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.094
_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)+(0.0166P)²+1.9752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0402
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl2A-C70 \\sim Cl2B-C70 \\sim Cl1A-C70 \\sim Cl1B-C70
 with sigma of 0.02
 Cl2A-Cl1A \\sim Cl2B-Cl1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl1B \\sim Cl2A \\sim Cl2B \\sim C70: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(Cl1B)=Sof(Cl2B)=Sof(H70C)=Sof(H70D)=1-FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(H70A)=Sof(H70B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C70(H70C,H70D), C70(H70A,H70B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C33(H33), C34(H34),
 C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C54(H54), C56(H56),
 C57(H57), C59(H59), C60(H60), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.54692(2) 0.70643(2) 0.31722(2) 0.01615(2) Uani 1 1 d . . . . .
N1 N 0.51503(11) 0.78756(10) 0.43942(10) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.46948(10) 0.77334(10) 0.21926(10) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.42305(11) 0.57246(10) 0.29612(10) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.43082(14) 0.75837(13) 0.47334(13) 0.0251(3) Uani 1 1 d . . . . .
H1 H 0.380880 0.695289 0.441822 0.030 Uiso 1 1 calc R U . . .
C2 C 0.41354(15) 0.81578(15) 0.55185(14) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.352671 0.793456 0.573328 0.038 Uiso 1 1 calc R U . . .
C3 C 0.48783(16) 0.90711(15) 0.59841(14) 0.0349(4) Uani 1 1 d . . . . .
H3 H 0.479295 0.947752 0.653591 0.042 Uiso 1 1 calc R U . . .
C4 C 0.57417(15) 0.93833(14) 0.56386(13) 0.0301(4) Uani 1 1 d . . . . .
H4 H 0.625068 1.000927 0.595089 0.036 Uiso 1 1 calc R U . . .
C5 C 0.58690(13) 0.87819(12) 0.48316(12) 0.0215(3) Uani 1 1 d . . . . .
C6 C 0.67296(13) 0.90369(12) 0.43757(11) 0.0208(3) Uani 1 1 d . . . . .
C7 C 0.66963(12) 0.83077(12) 0.35585(11) 0.0189(3) Uani 1 1 d . . . . .
C8 C 0.75301(12) 0.85245(12) 0.31309(11) 0.0204(3) Uani 1 1 d . . . . .
H8 H 0.752738 0.805594 0.257755 0.025 Uiso 1 1 calc R U . . .
C9 C 0.83624(13) 0.94012(13) 0.34866(12) 0.0230(3) Uani 1 1 d . . . . .
C10 C 0.83617(14) 1.01146(14) 0.42860(12) 0.0273(4) Uani 1 1 d . . . . .
H10 H 0.892034 1.071911 0.452934 0.033 Uiso 1 1 calc R U . . .
C11 C 0.75447(14) 0.99345(13) 0.47187(12) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.753735 1.042328 0.525163 0.031 Uiso 1 1 calc R U . . .
C12 C 0.92251(13) 0.95896(13) 0.30064(12) 0.0233(3) Uani 1 1 d . . . . .
C13 C 0.90334(13) 0.93731(13) 0.20084(12) 0.0238(3) Uani 1 1 d . . . . .
H13 H 0.834546 0.906191 0.163304 0.029 Uiso 1 1 calc R U . . .
C14 C 0.98302(13) 0.96044(13) 0.15547(12) 0.0231(3) Uani 1 1 d . . . . .
H14 H 0.967656 0.946316 0.087390 0.028 Uiso 1 1 calc R U . . .
C15 C 1.08575(13) 1.00424(12) 0.20818(12) 0.0221(3) Uani 1 1 d . . . . .
C16 C 1.10527(13) 1.02338(13) 0.30798(13) 0.0256(4) Uani 1 1 d . . . . .
H16 H 1.174398 1.051419 0.345426 0.031 Uiso 1 1 calc R U . . .
C17 C 1.02530(13) 1.00211(14) 0.35348(13) 0.0270(4) Uani 1 1 d . . . . .
H17 H 1.040521 1.017071 0.421578 0.032 Uiso 1 1 calc R U . . .
C18 C 1.16857(12) 1.03230(13) 0.15748(12) 0.0223(3) Uani 1 1 d . . . . .
C19 C 1.16007(13) 0.97736(14) 0.06564(13) 0.0261(4) Uani 1 1 d . . . . .
H19 H 1.103837 0.917757 0.037704 0.031 Uiso 1 1 calc R U . . .
C20 C 1.23266(14) 1.00852(15) 0.01434(14) 0.0302(4) Uani 1 1 d . . . . .
H20 H 1.225516 0.970417 -0.048329 0.036 Uiso 1 1 calc R U . . .
C21 C 1.31517(14) 1.09473(16) 0.05418(15) 0.0341(4) Uani 1 1 d . . . . .
H21 H 1.363972 1.116828 0.018581 0.041 Uiso 1 1 calc R U . . .
C22 C 1.32628(14) 1.14870(15) 0.14630(16) 0.0341(4) Uani 1 1 d . . . . .
H22 H 1.383681 1.207276 0.174392 0.041 Uiso 1 1 calc R U . . .
C23 C 1.25397(13) 1.11772(14) 0.19797(14) 0.0274(4) Uani 1 1 d . . . . .
H23 H 1.262703 1.154961 0.261378 0.033 Uiso 1 1 calc R U . . .
C24 C 0.41519(14) 0.83657(13) 0.24007(13) 0.0260(4) Uani 1 1 d . . . . .
H24 H 0.406418 0.851404 0.303482 0.031 Uiso 1 1 calc R U . . .
C25 C 0.37174(15) 0.88080(15) 0.17379(14) 0.0328(4) Uani 1 1 d . . . . .
H25 H 0.334283 0.925543 0.191039 0.039 Uiso 1 1 calc R U . . .
C26 C 0.38416(16) 0.85823(15) 0.08110(14) 0.0339(4) Uani 1 1 d . . . . .
H26 H 0.354755 0.887146 0.033566 0.041 Uiso 1 1 calc R U . . .
C27 C 0.43931(14) 0.79376(14) 0.05864(13) 0.0284(4) Uani 1 1 d . . . . .
H27 H 0.448009 0.777835 -0.004698 0.034 Uiso 1 1 calc R U . . .
C28 C 0.48257(12) 0.75160(12) 0.12869(12) 0.0207(3) Uani 1 1 d . . . . .
C29 C 0.54409(12) 0.68367(12) 0.11412(12) 0.0199(3) Uani 1 1 d . . . . .
C30 C 0.58330(12) 0.65103(11) 0.19539(11) 0.0179(3) Uani 1 1 d . . . . .
C31 C 0.64563(12) 0.58898(12) 0.18197(11) 0.0197(3) Uani 1 1 d . . . . .
H31 H 0.671274 0.563792 0.234280 0.024 Uiso 1 1 calc R U . . .
C32 C 0.67178(12) 0.56246(12) 0.09512(12) 0.0205(3) Uani 1 1 d . . . . .
C33 C 0.63065(14) 0.59580(14) 0.01640(12) 0.0257(4) Uani 1 1 d . . . . .
H33 H 0.646796 0.577720 -0.043435 0.031 Uiso 1 1 calc R U . . .
C34 C 0.56671(13) 0.65488(13) 0.02583(12) 0.0250(3) Uani 1 1 d . . . . .
H34 H 0.537841 0.676151 -0.028033 0.030 Uiso 1 1 calc R U . . .
C35 C 0.74454(13) 0.50319(12) 0.08615(12) 0.0212(3) Uani 1 1 d . . . . .
C36 C 0.82240(13) 0.50800(13) 0.16423(12) 0.0232(3) Uani 1 1 d . . . . .
H36 H 0.827607 0.548199 0.225404 0.028 Uiso 1 1 calc R U . . .
C37 C 0.89236(14) 0.45505(13) 0.15402(12) 0.0246(3) Uani 1 1 d . . . . .
H37 H 0.944018 0.458790 0.208496 0.030 Uiso 1 1 calc R U . . .
C38 C 0.88800(13) 0.39626(12) 0.06479(12) 0.0222(3) Uani 1 1 d . . . . .
C39 C 0.81084(14) 0.39181(13) -0.01322(12) 0.0259(4) Uani 1 1 d . . . . .
H39 H 0.806558 0.352802 -0.074685 0.031 Uiso 1 1 calc R U . . .
C40 C 0.74018(13) 0.44345(13) -0.00254(12) 0.0254(4) Uani 1 1 d . . . . .
H40 H 0.687464 0.438170 -0.056775 0.031 Uiso 1 1 calc R U . . .
C41 C 0.96344(13) 0.34013(12) 0.05514(12) 0.0219(3) Uani 1 1 d . . . . .
C42 C 0.98196(13) 0.28091(13) 0.11855(12) 0.0246(3) Uani 1 1 d . . . . .
H42 H 0.944787 0.275360 0.166869 0.030 Uiso 1 1 calc R U . . .
C43 C 1.05403(14) 0.22991(13) 0.11208(13) 0.0271(4) Uani 1 1 d . . . . .
H43 H 1.065446 0.189209 0.155429 0.032 Uiso 1 1 calc R U . . .
C44 C 1.10936(13) 0.23825(13) 0.04247(13) 0.0280(4) Uani 1 1 d . . . . .
H44 H 1.159615 0.204294 0.038702 0.034 Uiso 1 1 calc R U . . .
C45 C 1.09118(14) 0.29613(14) -0.02144(14) 0.0291(4) Uani 1 1 d . . . . .
H45 H 1.128631 0.301431 -0.069582 0.035 Uiso 1 1 calc R U . . .
C46 C 1.01839(14) 0.34666(13) -0.01567(13) 0.0263(4) Uani 1 1 d . . . . .
H46 H 1.005989 0.385882 -0.060217 0.032 Uiso 1 1 calc R U . . .
C47 C 0.32473(13) 0.55520(13) 0.24925(12) 0.0248(3) Uani 1 1 d . . . . .
H47 H 0.306901 0.607111 0.223902 0.030 Uiso 1 1 calc R U . . .
C48 C 0.24834(14) 0.46563(14) 0.23612(13) 0.0312(4) Uani 1 1 d . . . . .
H48 H 0.179589 0.455600 0.202113 0.037 Uiso 1 1 calc R U . . .
C49 C 0.27518(15) 0.39071(14) 0.27417(14) 0.0338(4) Uani 1 1 d . . . . .
H49 H 0.224616 0.328030 0.266323 0.041 Uiso 1 1 calc R U . . .
C50 C 0.37535(15) 0.40760(14) 0.32333(14) 0.0313(4) Uani 1 1 d . . . . .
H50 H 0.393909 0.356577 0.349753 0.038 Uiso 1 1 calc R U . . .
C51 C 0.44990(13) 0.49969(12) 0.33449(12) 0.0228(3) Uani 1 1 d . . . . .
C52 C 0.55772(13) 0.52880(12) 0.38770(12) 0.0230(3) Uani 1 1 d . . . . .
C53 C 0.61819(13) 0.62812(12) 0.39376(11) 0.0199(3) Uani 1 1 d . . . . .
C54 C 0.72069(13) 0.65806(13) 0.44765(11) 0.0213(3) Uani 1 1 d . . . . .
H54 H 0.763002 0.724442 0.453494 0.026 Uiso 1 1 calc R U . . .
C55 C 0.76357(14) 0.59457(13) 0.49327(12) 0.0244(3) Uani 1 1 d . . . . .
C56 C 0.70183(16) 0.49584(14) 0.48251(13) 0.0310(4) Uani 1 1 d . . . . .
H56 H 0.729982 0.450758 0.510958 0.037 Uiso 1 1 calc R U . . .
C57 C 0.60028(15) 0.46391(13) 0.43071(13) 0.0305(4) Uani 1 1 d . . . . .
H57 H 0.558865 0.397023 0.424247 0.037 Uiso 1 1 calc R U . . .
C58 C 0.87172(14) 0.63245(14) 0.55175(12) 0.0256(4) Uani 1 1 d . . . . .
C59 C 0.91717(14) 0.73404(14) 0.59680(13) 0.0278(4) Uani 1 1 d . . . . .
H59 H 0.876875 0.778475 0.592142 0.033 Uiso 1 1 calc R U . . .
C60 C 1.01926(14) 0.77205(15) 0.64809(14) 0.0304(4) Uani 1 1 d . . . . .
H60 H 1.046978 0.841662 0.678277 0.036 Uiso 1 1 calc R U . . .
C61 C 1.08258(14) 0.71055(16) 0.65657(13) 0.0303(4) Uani 1 1 d . . . . .
C62 C 1.03605(16) 0.60857(17) 0.61536(13) 0.0370(5) Uani 1 1 d . . . . .
H62 H 1.075851 0.563919 0.621793 0.044 Uiso 1 1 calc R U . . .
C63 C 0.93321(16) 0.56995(16) 0.56508(13) 0.0343(4) Uani 1 1 d . . . . .
H63 H 0.904039 0.499574 0.539207 0.041 Uiso 1 1 calc R U . . .
C64 C 1.19404(15) 0.75429(18) 0.70949(13) 0.0346(4) Uani 1 1 d . . . . .
C65 C 1.23807(17) 0.8571(2) 0.74788(16) 0.0480(6) Uani 1 1 d . . . . .
H65 H 1.196524 0.900066 0.740329 0.058 Uiso 1 1 calc R U . . .
C66 C 1.34142(17) 0.8987(2) 0.79709(16) 0.0549(7) Uani 1 1 d . . . . .
H66 H 1.369657 0.969237 0.822536 0.066 Uiso 1 1 calc R U . . .
C67 C 1.40251(17) 0.8375(2) 0.80878(16) 0.0528(7) Uani 1 1 d . . . . .
H67 H 1.472953 0.865421 0.842744 0.063 Uiso 1 1 calc R U . . .
C68 C 1.36115(18) 0.7361(3) 0.7711(2) 0.0616(8) Uani 1 1 d . . . . .
H68 H 1.403388 0.693784 0.778986 0.074 Uiso 1 1 calc R U . . .
C69 C 1.25776(17) 0.6941(2) 0.72140(19) 0.0497(6) Uani 1 1 d . . . . .
H69 H 1.230538 0.623652 0.695356 0.060 Uiso 1 1 calc R U . . .
Cl1A Cl 0.8269(2) 0.2282(3) 0.7218(3) 0.0666(9) Uani 0.557(14) 1 d D U P A 1
Cl1B Cl 0.8303(4) 0.2598(8) 0.6993(5) 0.1109(16) Uani 0.443(14) 1 d D U P A 2
Cl2A Cl 0.9739(7) 0.2913(5) 0.6094(3) 0.1048(16) Uani 0.557(14) 1 d D U P A 1
Cl2B Cl 1.0048(3) 0.2731(3) 0.6159(3) 0.0572(9) Uani 0.443(14) 1 d D U P A 2
C70 C 0.95586(18) 0.25437(19) 0.71435(18) 0.0477(5) Uani 1 1 d D U . . .
H70C H 1.000448 0.306246 0.771982 0.057 Uiso 0.443(14) 1 calc R U P A 2
H70D H 0.957343 0.187933 0.725206 0.057 Uiso 0.443(14) 1 calc R U P A 2
H70A H 1.000034 0.308467 0.770517 0.057 Uiso 0.557(14) 1 calc R U P A 1
H70B H 0.977760 0.193748 0.716582 0.057 Uiso 0.557(14) 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 2.1301(13) . ?
Ir1 N2 2.1351(14) . ?
Ir1 N3 2.1306(14) . ?
Ir1 C7 2.0093(16) . ?
Ir1 C30 2.0204(16) . ?
Ir1 C53 2.0197(16) . ?
N1 C1 1.346(2) . ?
N1 C5 1.362(2) . ?
N2 C24 1.345(2) . ?
N2 C28 1.360(2) . ?
N3 C47 1.343(2) . ?
N3 C51 1.362(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(2) . ?
C5 C6 1.466(2) . ?
C6 C7 1.419(2) . ?
C6 C11 1.399(2) . ?
C7 C8 1.403(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C9 C10 1.404(2) . ?
C9 C12 1.483(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(2) . ?
C12 C17 1.401(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(2) . ?
C15 C16 1.395(2) . ?
C15 C18 1.484(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 C23 1.397(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(2) . ?
C28 C29 1.460(2) . ?
C29 C30 1.418(2) . ?
C29 C34 1.399(2) . ?
C30 C31 1.402(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(2) . ?
C32 C33 1.402(2) . ?
C32 C35 1.483(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(2) . ?
C35 C40 1.398(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(2) . ?
C38 C39 1.390(2) . ?
C38 C41 1.484(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(2) . ?
C41 C46 1.395(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.380(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(2) . ?
C51 C52 1.462(2) . ?
C52 C53 1.417(2) . ?
C52 C57 1.396(2) . ?
C53 C54 1.402(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.401(2) . ?
C55 C56 1.402(3) . ?
C55 C58 1.484(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.394(3) . ?
C58 C63 1.397(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(3) . ?
C61 C62 1.390(3) . ?
C61 C64 1.500(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.388(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(3) . ?
C64 C69 1.391(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.375(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.369(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(3) . ?
C69 H69 0.9500 . ?
Cl1A C70 1.755(3) . ?
Cl1B C70 1.736(5) . ?
Cl2A C70 1.745(4) . ?
Cl2B C70 1.732(4) . ?
C70 H70C 0.9900 . ?
C70 H70D 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 94.00(5) . . ?
N1 Ir1 N3 96.04(5) . . ?
N3 Ir1 N2 97.41(5) . . ?
C7 Ir1 N1 79.37(6) . . ?
C7 Ir1 N2 89.46(6) . . ?
C7 Ir1 N3 172.02(6) . . ?
C7 Ir1 C30 93.87(6) . . ?
C7 Ir1 C53 94.44(6) . . ?
C30 Ir1 N1 170.71(6) . . ?
C30 Ir1 N2 79.47(6) . . ?
C30 Ir1 N3 91.38(6) . . ?
C53 Ir1 N1 93.53(6) . . ?
C53 Ir1 N2 172.05(6) . . ?
C53 Ir1 N3 79.25(6) . . ?
C53 Ir1 C30 93.34(6) . . ?
C1 N1 Ir1 125.97(11) . . ?
C1 N1 C5 119.23(14) . . ?
C5 N1 Ir1 114.77(11) . . ?
C24 N2 Ir1 126.51(12) . . ?
C24 N2 C28 118.95(14) . . ?
C28 N2 Ir1 114.46(11) . . ?
C47 N3 Ir1 125.96(12) . . ?
C47 N3 C51 119.39(15) . . ?
C51 N3 Ir1 114.65(11) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.11(17) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.00(17) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.45(17) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.19(17) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 119.98(16) . . ?
N1 C5 C6 114.33(14) . . ?
C4 C5 C6 125.68(16) . . ?
C7 C6 C5 115.81(14) . . ?
C11 C6 C5 122.91(15) . . ?
C11 C6 C7 121.28(15) . . ?
C6 C7 Ir1 115.72(12) . . ?
C8 C7 Ir1 127.64(12) . . ?
C8 C7 C6 116.61(15) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.52(15) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 119.36(16) . . ?
C8 C9 C12 120.17(15) . . ?
C10 C9 C12 120.45(15) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.80(16) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.38(16) . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C9 120.74(15) . . ?
C13 C12 C17 117.76(16) . . ?
C17 C12 C9 121.46(15) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.09(15) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.22(16) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C18 119.77(15) . . ?
C16 C15 C14 117.70(16) . . ?
C16 C15 C18 122.48(15) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.07(16) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.12(16) . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C15 120.71(15) . . ?
C19 C18 C23 118.22(16) . . ?
C23 C18 C15 120.97(16) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.96(17) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.21(18) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.57(18) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.42(18) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.58(18) . . ?
C22 C23 H23 119.7 . . ?
N2 C24 H24 118.5 . . ?
N2 C24 C25 123.09(17) . . ?
C25 C24 H24 118.5 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.18(17) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.47(17) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.10(17) . . ?
C28 C27 H27 119.9 . . ?
N2 C28 C27 120.21(15) . . ?
N2 C28 C29 114.57(14) . . ?
C27 C28 C29 125.22(15) . . ?
C30 C29 C28 116.45(14) . . ?
C34 C29 C28 122.12(15) . . ?
C34 C29 C30 121.39(15) . . ?
C29 C30 Ir1 115.01(11) . . ?
C31 C30 Ir1 128.68(12) . . ?
C31 C30 C29 116.23(14) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 C30 122.99(15) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 118.83(15) . . ?
C31 C32 C35 121.24(15) . . ?
C33 C32 C35 119.90(15) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.02(15) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.48(16) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C32 121.71(15) . . ?
C36 C35 C40 117.42(15) . . ?
C40 C35 C32 120.81(15) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.11(15) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.05(16) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C41 120.35(15) . . ?
C39 C38 C37 117.93(15) . . ?
C39 C38 C41 121.72(15) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.91(16) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 H40 119.2 . . ?
C39 C40 C35 121.57(16) . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C38 120.03(15) . . ?
C42 C41 C46 118.62(16) . . ?
C46 C41 C38 121.34(15) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.82(16) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.06(17) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.73(16) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.34(17) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.41(17) . . ?
C45 C46 H46 119.8 . . ?
N3 C47 H47 118.4 . . ?
N3 C47 C48 123.14(17) . . ?
C48 C47 H47 118.4 . . ?
C47 C48 H48 121.1 . . ?
C47 C48 C49 117.88(18) . . ?
C49 C48 H48 121.1 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.71(17) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.15(18) . . ?
C51 C50 H50 119.9 . . ?
N3 C51 C50 119.72(16) . . ?
N3 C51 C52 114.44(14) . . ?
C50 C51 C52 125.81(16) . . ?
C53 C52 C51 116.06(15) . . ?
C57 C52 C51 122.93(16) . . ?
C57 C52 C53 121.01(16) . . ?
C52 C53 Ir1 115.25(12) . . ?
C54 C53 Ir1 128.13(12) . . ?
C54 C53 C52 116.54(15) . . ?
C53 C54 H54 118.5 . . ?
C55 C54 C53 123.01(16) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 C56 118.41(16) . . ?
C54 C55 C58 120.04(16) . . ?
C56 C55 C58 121.55(16) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.22(16) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 H57 119.6 . . ?
C56 C57 C52 120.75(17) . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C55 120.77(16) . . ?
C59 C58 C63 116.45(17) . . ?
C63 C58 C55 122.78(17) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 121.92(17) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C61 121.61(19) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 C64 120.54(19) . . ?
C62 C61 C60 116.44(18) . . ?
C62 C61 C64 123.00(18) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 122.03(18) . . ?
C63 C62 H62 119.0 . . ?
C58 C63 H63 119.3 . . ?
C62 C63 C58 121.36(19) . . ?
C62 C63 H63 119.3 . . ?
C65 C64 C61 121.13(18) . . ?
C65 C64 C69 117.3(2) . . ?
C69 C64 C61 121.6(2) . . ?
C64 C65 H65 119.1 . . ?
C64 C65 C66 121.7(2) . . ?
C66 C65 H65 119.1 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.6(2) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.8(2) . . ?
C69 C68 H68 119.6 . . ?
C64 C69 C68 120.8(3) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
Cl1A C70 H70A 109.2 . . ?
Cl1A C70 H70B 109.2 . . ?
Cl1B C70 H70C 109.2 . . ?
Cl1B C70 H70D 109.2 . . ?
Cl2A C70 Cl1A 112.2(3) . . ?
Cl2A C70 H70A 109.2 . . ?
Cl2A C70 H70B 109.2 . . ?
Cl2B C70 Cl1B 112.2(3) . . ?
Cl2B C70 H70C 109.2 . . ?
Cl2B C70 H70D 109.2 . . ?
H70C C70 H70D 107.9 . . ?
H70A C70 H70B 107.9 . . ?

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 C1 C2 -178.39(14) . . . . ?
Ir1 N1 C5 C4 179.81(13) . . . . ?
Ir1 N1 C5 C6 0.40(18) . . . . ?
Ir1 N2 C24 C25 176.54(14) . . . . ?
Ir1 N2 C28 C27 -177.52(13) . . . . ?
Ir1 N2 C28 C29 2.07(17) . . . . ?
Ir1 N3 C47 C48 178.46(13) . . . . ?
Ir1 N3 C51 C50 -178.64(13) . . . . ?
Ir1 N3 C51 C52 3.16(18) . . . . ?
Ir1 C7 C8 C9 -177.45(13) . . . . ?
Ir1 C30 C31 C32 -174.51(12) . . . . ?
Ir1 C53 C54 C55 -175.94(12) . . . . ?
N1 C1 C2 C3 -1.1(3) . . . . ?
N1 C5 C6 C7 -0.5(2) . . . . ?
N1 C5 C6 C11 -179.98(16) . . . . ?
N2 C24 C25 C26 0.5(3) . . . . ?
N2 C28 C29 C30 -1.1(2) . . . . ?
N2 C28 C29 C34 -178.82(15) . . . . ?
N3 C47 C48 C49 0.5(3) . . . . ?
N3 C51 C52 C53 1.3(2) . . . . ?
N3 C51 C52 C57 -178.79(16) . . . . ?
C1 N1 C5 C4 1.8(2) . . . . ?
C1 N1 C5 C6 -177.60(15) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 N1 -1.3(3) . . . . ?
C3 C4 C5 C6 178.05(18) . . . . ?
C4 C5 C6 C7 -179.90(17) . . . . ?
C4 C5 C6 C11 0.7(3) . . . . ?
C5 N1 C1 C2 -0.6(3) . . . . ?
C5 C6 C7 Ir1 0.42(19) . . . . ?
C5 C6 C7 C8 -178.04(14) . . . . ?
C5 C6 C11 C10 176.95(16) . . . . ?
C6 C7 C8 C9 0.8(2) . . . . ?
C7 C6 C11 C10 -2.5(3) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C7 C8 C9 C12 179.80(15) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C8 C9 C12 C13 41.8(2) . . . . ?
C8 C9 C12 C17 -140.48(18) . . . . ?
C9 C10 C11 C6 1.3(3) . . . . ?
C9 C12 C13 C14 175.96(16) . . . . ?
C9 C12 C17 C16 -177.27(17) . . . . ?
C10 C9 C12 C13 -136.47(18) . . . . ?
C10 C9 C12 C17 41.3(3) . . . . ?
C11 C6 C7 Ir1 179.87(13) . . . . ?
C11 C6 C7 C8 1.4(2) . . . . ?
C12 C9 C10 C11 179.12(17) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C13 C12 C17 C16 0.5(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 C14 C15 C18 -177.20(16) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C14 C15 C18 C19 -31.4(2) . . . . ?
C14 C15 C18 C23 144.71(17) . . . . ?
C15 C16 C17 C12 1.2(3) . . . . ?
C15 C18 C19 C20 174.09(16) . . . . ?
C15 C18 C23 C22 -173.96(16) . . . . ?
C16 C15 C18 C19 151.18(17) . . . . ?
C16 C15 C18 C23 -32.7(2) . . . . ?
C17 C12 C13 C14 -1.9(3) . . . . ?
C18 C15 C16 C17 175.80(16) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C18 C23 C22 2.3(3) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C21 C22 C23 C18 -0.6(3) . . . . ?
C23 C18 C19 C20 -2.2(3) . . . . ?
C24 N2 C28 C27 -0.6(2) . . . . ?
C24 N2 C28 C29 178.99(15) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C27 C28 N2 0.7(3) . . . . ?
C26 C27 C28 C29 -178.89(18) . . . . ?
C27 C28 C29 C30 178.47(16) . . . . ?
C27 C28 C29 C34 0.8(3) . . . . ?
C28 N2 C24 C25 0.0(3) . . . . ?
C28 C29 C30 Ir1 -0.48(18) . . . . ?
C28 C29 C30 C31 -177.60(14) . . . . ?
C28 C29 C34 C33 175.76(16) . . . . ?
C29 C30 C31 C32 2.2(2) . . . . ?
C30 C29 C34 C33 -1.8(3) . . . . ?
C30 C31 C32 C33 -2.7(2) . . . . ?
C30 C31 C32 C35 175.16(15) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C31 C32 C35 C36 -28.7(2) . . . . ?
C31 C32 C35 C40 154.10(16) . . . . ?
C32 C33 C34 C29 1.3(3) . . . . ?
C32 C35 C36 C37 -177.56(16) . . . . ?
C32 C35 C40 C39 176.56(16) . . . . ?
C33 C32 C35 C36 149.12(17) . . . . ?
C33 C32 C35 C40 -28.1(2) . . . . ?
C34 C29 C30 Ir1 177.26(13) . . . . ?
C34 C29 C30 C31 0.1(2) . . . . ?
C35 C32 C33 C34 -177.00(16) . . . . ?
C35 C36 C37 C38 0.9(3) . . . . ?
C36 C35 C40 C39 -0.7(3) . . . . ?
C36 C37 C38 C39 -0.6(3) . . . . ?
C36 C37 C38 C41 179.99(16) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
C37 C38 C41 C42 49.0(2) . . . . ?
C37 C38 C41 C46 -129.78(18) . . . . ?
C38 C39 C40 C35 1.1(3) . . . . ?
C38 C41 C42 C43 -178.40(16) . . . . ?
C38 C41 C46 C45 177.84(16) . . . . ?
C39 C38 C41 C42 -130.42(18) . . . . ?
C39 C38 C41 C46 50.8(2) . . . . ?
C40 C35 C36 C37 -0.3(3) . . . . ?
C41 C38 C39 C40 178.99(16) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
C42 C41 C46 C45 -1.0(3) . . . . ?
C42 C43 C44 C45 -1.1(3) . . . . ?
C43 C44 C45 C46 0.6(3) . . . . ?
C44 C45 C46 C41 0.5(3) . . . . ?
C46 C41 C42 C43 0.4(3) . . . . ?
C47 N3 C51 C50 1.0(2) . . . . ?
C47 N3 C51 C52 -177.19(14) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C48 C49 C50 C51 -0.3(3) . . . . ?
C49 C50 C51 N3 -0.3(3) . . . . ?
C49 C50 C51 C52 177.68(17) . . . . ?
C50 C51 C52 C53 -176.78(17) . . . . ?
C50 C51 C52 C57 3.1(3) . . . . ?
C51 N3 C47 C48 -1.2(2) . . . . ?
C51 C52 C53 Ir1 -5.37(19) . . . . ?
C51 C52 C53 C54 177.69(14) . . . . ?
C51 C52 C57 C56 -178.16(17) . . . . ?
C52 C53 C54 C55 0.5(2) . . . . ?
C53 C52 C57 C56 1.8(3) . . . . ?
C53 C54 C55 C56 1.6(3) . . . . ?
C53 C54 C55 C58 -178.03(15) . . . . ?
C54 C55 C56 C57 -2.2(3) . . . . ?
C54 C55 C58 C59 28.0(2) . . . . ?
C54 C55 C58 C63 -152.15(18) . . . . ?
C55 C56 C57 C52 0.5(3) . . . . ?
C55 C58 C59 C60 -177.00(17) . . . . ?
C55 C58 C63 C62 176.02(17) . . . . ?
C56 C55 C58 C59 -151.69(18) . . . . ?
C56 C55 C58 C63 28.2(3) . . . . ?
C57 C52 C53 Ir1 174.71(13) . . . . ?
C57 C52 C53 C54 -2.2(2) . . . . ?
C58 C55 C56 C57 177.49(17) . . . . ?
C58 C59 C60 C61 0.7(3) . . . . ?
C59 C58 C63 C62 -4.1(3) . . . . ?
C59 C60 C61 C62 -3.5(3) . . . . ?
C59 C60 C61 C64 177.71(17) . . . . ?
C60 C61 C62 C63 2.5(3) . . . . ?
C60 C61 C64 C65 -2.6(3) . . . . ?
C60 C61 C64 C69 177.99(19) . . . . ?
C61 C62 C63 C58 1.3(3) . . . . ?
C61 C64 C65 C66 -180.0(2) . . . . ?
C61 C64 C69 C68 -179.8(2) . . . . ?
C62 C61 C64 C65 178.6(2) . . . . ?
C62 C61 C64 C69 -0.8(3) . . . . ?
C63 C58 C59 C60 3.1(3) . . . . ?
C64 C61 C62 C63 -178.73(18) . . . . ?
C64 C65 C66 C67 -0.1(4) . . . . ?
C65 C64 C69 C68 0.8(3) . . . . ?
C65 C66 C67 C68 0.5(4) . . . . ?
C66 C67 C68 C69 -0.2(4) . . . . ?
C67 C68 C69 C64 -0.5(4) . . . . ?
C69 C64 C65 C66 -0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.487
_oxdiff_exptl_absorpt_empirical_full_min 0.780
####################################################################### 
# 
# 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_ag239ae
_database_code_depnum_ccdc_archive 'CCDC 2102440'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2021-06-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H17 N'
_chemical_formula_sum            'C23 H17 N'
_chemical_formula_weight         307.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H17 N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.7468(11)
_cell_length_b                   5.5397(4)
_cell_length_c                   7.8676(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.986(6)
_cell_angle_gamma                90
_cell_volume                     769.26(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8520
_cell_measurement_theta_min      4.8760
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             324
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0141
-1 0 0 0.0082
0 -1 0 0.1093
0 1 0 0.0844
0 0 1 0.1346
0 0 -1 0.1764
1 -1 -1 0.0717
-2 -1 1 0.1188
-2 1 2 0.1321
-2 2 -1 0.0960

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0004 -0.0002 -0.0002 -0.0686 0.0264 -0.0471
-1.0004 0.0002 0.0002 0.0686 -0.0264 0.0471
-0.0003 -1.0005 -0.0005 0.0219 0.2544 0.1105
0.0003 1.0005 0.0005 -0.0219 -0.2544 -0.1105
0.0010 0.0010 0.9990 -0.1362 -0.0468 0.1339
-0.0010 -0.0010 -0.9990 0.1362 0.0468 -0.1339
0.9991 -1.0016 -0.9997 0.0895 0.3276 -0.0705
-2.0000 -0.9992 0.9990 0.0230 0.1547 0.3386
-1.9984 1.0028 1.9989 -0.1571 -0.4008 0.2516
-2.0012 2.0003 -0.9976 0.2296 -0.5148 -0.2608

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5478
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.999
_diffrn_reflns_theta_min         5.012
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -21.00   1.00   10.00    --  -43.01 -36.00   4.00   92
  2  ω     20.00 118.00   1.00   10.00    --   43.01  36.00 160.00   98
  3  ω     17.00  44.00   1.00   10.00    --   43.01 -36.00   4.00   27
  4  ω     89.00 128.00   1.00   40.00    --  107.38 -36.00   4.00   39
  5  ω    100.00 175.00   1.00   40.00    --  107.38  36.00 160.00   75
  6  ω     54.00  81.00   1.00   40.00    --  107.38 -36.00   4.00   27
  7  ω    -64.00 -39.00   1.00   10.00    --  -43.01  36.00 160.00   25
  8  ω    -16.00   9.00   1.00   10.00    --  -43.01  36.00 160.00   25
  9  ω    -61.00  -7.00   1.00   10.00    --  -43.01 125.00-150.00   54
 10  ω     29.00  98.00   1.00   10.00    --   43.01-125.00 -30.00   69
 11  ω     53.00  80.00   1.00   10.00    --   43.01-125.00-180.00   27
 12  ω     51.00 108.00   1.00   40.00    --  107.38-111.00 -60.00   57
 13  ω     94.00 123.00   1.00   40.00    --  107.38 178.00 -60.00   29
 14  ω     26.00  90.00   1.00   40.00    --  107.38 -94.00-120.00   64
 15  ω     39.00  66.00   1.00   40.00    --  107.38 -94.00  60.00   27
 16  ω    108.00 170.00   1.00   40.00    --  107.38 111.00  90.00   62
 17  ω     81.00 106.00   1.00   40.00    --  107.38 -94.00  60.00   25
 18  ω     31.00 105.00   1.00   40.00    --  107.38 -94.00   0.00   74
 19  ω     44.00 109.00   1.00   40.00    --  107.38-111.00-180.00   65
 20  ω    105.00 145.00   1.00   40.00    --  107.38 111.00 -30.00   40
 21  ω    105.00 178.00   1.00   40.00    --  107.38 111.00-150.00   73
 22  ω     80.00 177.00   1.00   40.00    --  107.38  61.00  30.00   97
 23  ω    116.00 149.00   1.00   40.00    --  107.38 111.00  60.00   33
 24  ω    112.00 153.00   1.00   40.00    --  107.38  77.00  60.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0686389000
_diffrn_orient_matrix_UB_12      -0.0218379000
_diffrn_orient_matrix_UB_13      -0.1362539000
_diffrn_orient_matrix_UB_21      0.0263889000
_diffrn_orient_matrix_UB_22      -0.2542220000
_diffrn_orient_matrix_UB_23      -0.0466164000
_diffrn_orient_matrix_UB_31      -0.0470689000
_diffrn_orient_matrix_UB_32      -0.1105051000
_diffrn_orient_matrix_UB_33      0.1342285000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1032
_reflns_number_total             1527
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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, 2015)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.049
_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)+(0.1139P)²+0.1838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N1, C1}
3. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C1)
4. Others
 Fixed Sof: N1(0.5) C1(0.5) H1(0.5) H2A(0.5) H2B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C2(H2B), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11),
 C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
N1 N 0.80107(11) 0.3139(4) 0.2800(2) 0.0367(5) Uani 0.5 1 d . . P A 1
C1 C 0.80107(11) 0.3139(4) 0.2800(2) 0.0367(5) Uani 0.5 1 d . . P A 2
H1 H 0.767938 0.187660 0.238163 0.044 Uiso 0.5 1 calc R U P A 2
C2 C 0.87540(12) 0.3119(4) 0.2471(3) 0.0382(5) Uani 1 1 d . . . . .
H2A H 0.893068 0.183718 0.181551 0.046 Uiso 0.5 1 calc R U P A 1
H2B H 0.893068 0.183718 0.181551 0.046 Uiso 0.5 1 calc R U P A 2
C3 C 0.92509(11) 0.4909(4) 0.3066(2) 0.0336(5) Uani 1 1 d . . . . .
H3 H 0.976572 0.486783 0.283590 0.040 Uiso 1 1 calc R U . . .
C4 C 0.89809(12) 0.6772(4) 0.4008(3) 0.0374(5) Uani 1 1 d . . . . .
H4 H 0.931426 0.802432 0.443574 0.045 Uiso 1 1 calc R U . . .
C5 C 0.82344(11) 0.6825(3) 0.4331(2) 0.0320(5) Uani 1 1 d . . . . .
H5 H 0.805321 0.812514 0.496205 0.038 Uiso 1 1 calc R U . . .
C6 C 0.77459(10) 0.4992(3) 0.3739(2) 0.0253(5) Uani 1 1 d . . . . .
C7 C 0.69403(10) 0.5003(3) 0.4108(2) 0.0241(5) Uani 1 1 d . . . . .
C8 C 0.66462(11) 0.6846(4) 0.5040(3) 0.0395(6) Uani 1 1 d . . . . .
H8 H 0.696670 0.813844 0.545086 0.047 Uiso 1 1 calc R U . . .
C9 C 0.58991(12) 0.6839(4) 0.5381(3) 0.0405(6) Uani 1 1 d . . . . .
H9 H 0.571959 0.813029 0.602440 0.049 Uiso 1 1 calc R U . . .
C10 C 0.54019(9) 0.5007(3) 0.4815(2) 0.0229(5) Uani 1 1 d . . . . .
C11 C 0.56974(12) 0.3174(4) 0.3871(3) 0.0389(6) Uani 1 1 d . . . . .
H11 H 0.537588 0.188883 0.345036 0.047 Uiso 1 1 calc R U . . .
C12 C 0.64442(12) 0.3172(4) 0.3531(3) 0.0400(6) Uani 1 1 d . . . . .
H12 H 0.662364 0.188446 0.288507 0.048 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
N1 C2 1.371(3) . ?
N1 C6 1.376(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(3) . ?
C1 C6 1.376(3) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C3 1.376(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 C7 1.488(2) . ?
C7 C8 1.390(3) . ?
C7 C12 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 C10 1.485(3) 3_666 ?
C10 C11 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C12 H12 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
C2 N1 C6 119.77(18) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.77(18) . . ?
C6 C1 H1 120.1 . . ?
N1 C2 H2A 119.2 . . ?
N1 C2 C3 121.69(18) . . ?
C1 C2 H2B 119.2 . . ?
C1 C2 C3 121.69(18) . . ?
C3 C2 H2A 119.2 . . ?
C3 C2 H2B 119.2 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.28(18) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.54(19) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.31(18) . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 119.40(17) . . ?
N1 C6 C7 119.75(16) . . ?
C1 C6 C5 119.40(17) . . ?
C1 C6 C7 119.75(16) . . ?
C5 C6 C7 120.86(16) . . ?
C8 C7 C6 121.78(17) . . ?
C12 C7 C6 121.55(17) . . ?
C12 C7 C8 116.67(17) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.47(18) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.08(18) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C10 122.2(2) . 3_666 ?
C9 C10 C11 116.25(18) . . ?
C11 C10 C10 121.6(2) . 3_666 ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.80(18) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.73(18) . . ?
C11 C12 H12 119.1 . . ?

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
N1 C2 C3 C4 -0.5(3) . . . . ?
N1 C6 C7 C8 -179.52(18) . . . . ?
N1 C6 C7 C12 0.3(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C6 C7 C8 -179.52(18) . . . . ?
C1 C6 C7 C12 0.3(3) . . . . ?
C2 N1 C6 C5 0.4(3) . . . . ?
C2 N1 C6 C7 -179.53(17) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C2 C1 C6 C7 -179.53(17) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C4 C5 C6 N1 -1.1(3) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 C7 178.81(17) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C5 C6 C7 C12 -179.68(18) . . . . ?
C6 N1 C2 C3 0.4(3) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C7 C8 C9 -179.78(19) . . . . ?
C6 C7 C12 C11 179.92(19) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
C8 C9 C10 C10 179.8(2) . . . 3_666 ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C10 C11 C12 -179.7(2) 3_666 . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?

_olex2_date_sample_data_collection 2021-06-11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.745
_oxdiff_exptl_absorpt_empirical_full_min 0.654
####################################################################### 
# 
# 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_ag360
_database_code_depnum_ccdc_archive 'CCDC 2122690'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2021-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H22 F4 Ir N3'
_chemical_formula_sum            'C34 H22 F4 Ir N3'
_chemical_formula_weight         740.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H22 F4 Ir N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   33.9701(5)
_cell_length_b                   8.77822(19)
_cell_length_c                   18.0310(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.8980(14)
_cell_angle_gamma                90
_cell_volume                     5312.07(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20871
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.2040
_cell_measurement_theta_min      2.6010
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.291
_exptl_absorpt_coefficient_mu    10.238
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0555
-1 0 0 0.0941
0 0 1 0.0592
1 0 -2 0.0832
2 0 -1 0.0819
-2 0 1 0.1057
0 1 0 0.0038
0 -1 0 0.0085
-1 0 -1 0.1177
1 0 1 0.0679

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0003 0.0001 0.0002 -0.0260 -0.0017 0.0378
-1.0003 -0.0001 -0.0002 0.0260 0.0017 -0.0378
-0.0011 -0.0021 0.9997 0.0629 -0.0054 0.0591
1.0024 0.0043 -1.9992 -0.1518 0.0092 -0.0804
2.0017 0.0023 -0.9993 -0.1148 0.0021 0.0166
-2.0017 -0.0023 0.9993 0.1148 -0.0021 -0.0166
0.0017 0.9993 0.0027 -0.0054 -0.1748 -0.0112
-0.0017 -0.9993 -0.0027 0.0054 0.1748 0.0112
-0.9992 0.0021 -1.0000 -0.0369 0.0071 -0.0969
0.9992 -0.0021 1.0000 0.0369 -0.0071 0.0969

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45625
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.533
_diffrn_reflns_theta_min         2.633
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  79.00   0.50    0.50    --   40.00  72.00 -70.70   70
  2  ω     46.00  82.00   0.50    0.50    --   44.00  75.00  68.51   72
  3  ω     48.00  83.00   0.50    0.50    --   44.00  72.00-151.78   70
  4  ω     59.00  94.00   0.50    0.50    --   52.00  64.00 151.95   70
  5  ω     10.00  37.00   0.50    0.50    --   59.56 -30.00  90.00   54
  6  ω   -110.00 -73.00   0.50    0.50    --  -64.00 -50.00 -15.19   74
  7  ω   -115.00 -77.00   0.50    0.50    --  -68.00 -44.00   7.42   76
  8  ω   -116.00 -78.00   0.50    0.50    --  -68.00 -42.00  59.71   76
  9  ω   -114.00 -77.00   0.50    0.50    --  -68.00 -52.00-166.72   74
 10  ω   -115.00 -77.00   0.50    0.50    --  -68.00 -45.00 -55.23   76
 11  ω     32.00  83.00   0.50    1.00    --   71.88 -95.00 -30.00  102
 12  ω     32.00  83.00   0.50    1.00    --   71.88 -95.00 150.00  102
 13  ω   -114.00 -78.00   0.50    0.50    --  -72.00 -65.00 -79.01   72
 14  ω     34.00  84.00   0.50    1.00    --   73.45 -95.00 -60.00  100
 15  ω     34.00  84.00   0.50    1.00    --   73.45 -95.00   0.00  100
 16  ω   -107.00 -30.00   0.50    1.00    --  -75.95 125.00  60.00  154
 17  ω   -107.00 -30.00   0.50    1.00    --  -75.95 125.00-150.00  154
 18  ω   -115.00 -79.00   0.50    1.00    --  -76.55 -74.00-120.21   72
 19  ω   -114.00 -79.00   0.50    1.00    --  -76.55 -75.00  57.11   70
 20  ω   -118.00 -83.00   0.50    1.00    --  -76.55 -66.00 145.35   70
 21  ω   -123.00 -86.00   0.50    1.00    --  -76.55 -49.00 158.90   74
 22  ω   -122.00 -85.00   0.50    1.00    --  -76.55 -52.00 105.73   74
 23  ω     41.00  92.00   0.50    1.00    --   81.22 -95.00-150.00  102
 24  ω     79.00 127.00   0.50    1.00    --   81.22 125.00 150.00   96
 25  ω     79.00 127.00   0.50    1.00    --   81.22 125.00 -60.00   96
 26  ω     41.00  92.00   0.50    1.00    --   81.22 -95.00  90.00  102
 27  ω     35.00 112.00   0.50    1.00    --   81.22-125.00-150.00  154
 28  ω     79.00 127.00   0.50    1.00    --   81.22 125.00-120.00   96
 29  ω     35.00 112.00   0.50    1.00    --   81.22-125.00 120.00  154
 30  ω     79.00 127.00   0.50    1.00    --   81.22 125.00  30.00   96
 31  ω     79.00 127.00   0.50    1.00    --   81.22 125.00   0.00   96
 32  ω     35.00 112.00   0.50    1.00    --   81.22-125.00  30.00  154
 33  ω     35.00 112.00   0.50    1.00    --   81.22-125.00  60.00  154
 34  ω     35.00 112.00   0.50    1.00    --   81.22-125.00 -60.00  154
 35  ω     35.00 112.00   0.50    1.00    --   81.22-125.00 -90.00  154
 36  ω     79.00 127.00   0.50    1.00    --   81.22 125.00  90.00   96
 37  ω     -6.00  21.00   0.50    0.50    --    8.00 100.00 -57.06   54
 38  ω     11.00  40.00   0.50    0.50    --   20.00  92.00  63.14   58
 39  ω     12.00  41.00   0.50    0.50    --   20.00  91.00 159.62   58
 40  ω     15.00  42.00   0.50    0.50    --   20.00  87.00-151.50   54
 41  ω     34.00  70.00   0.50    0.50    --   32.00  76.00 -13.71   72
 42  ω     47.00  83.00   0.50    0.50    --   44.00  74.00 111.77   72
 43  ω     10.00  37.00   0.50    0.50    --   59.56 -30.00  30.00   54
 44  ω   -116.00 -79.00   0.50    0.50    --  -68.00 -40.00-133.38   74
 45  ω   -122.00 -74.00   0.50    1.00    --  -75.95-125.00 -90.00   96
 46  ω   -122.00 -74.00   0.50    1.00    --  -75.95-125.00  60.00   96
 47  ω   -114.00 -78.00   0.50    1.00    --  -76.55 -77.00 -37.17   72
 48  ω     79.00 127.00   0.50    1.00    --   81.22 125.00  60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0259823000
_diffrn_orient_matrix_UB_12      -0.0055018000
_diffrn_orient_matrix_UB_13      0.0628654000
_diffrn_orient_matrix_UB_21      -0.0016694000
_diffrn_orient_matrix_UB_22      -0.1749517000
_diffrn_orient_matrix_UB_23      -0.0058015000
_diffrn_orient_matrix_UB_31      0.0378090000
_diffrn_orient_matrix_UB_32      -0.0114618000
_diffrn_orient_matrix_UB_33      0.0591457000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4613
_reflns_number_total             5386
_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       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         2.376
_refine_diff_density_min         -2.012
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.000052(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.057
_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)+(0.0582P)²+46.2447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1133
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C29(H29), C30(H30), C32(H32)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.63474(2) 0.55324(3) 0.55746(2) 0.03201(12) Uani 1 1 d . . . . .
F1 F 0.50603(14) 0.6504(7) 0.3586(3) 0.0760(15) Uani 1 1 d . . . . .
F2 F 0.51032(14) 0.1733(6) 0.4744(3) 0.0727(14) Uani 1 1 d . . . . .
F3 F 0.77672(12) 0.4576(5) 0.4718(3) 0.0599(12) Uani 1 1 d . . . . .
F4 F 0.67104(14) 0.2168(6) 0.3200(2) 0.0604(12) Uani 1 1 d . . . . .
N1 N 0.61984(15) 0.7347(7) 0.4888(3) 0.0384(12) Uani 1 1 d . . . . .
N2 N 0.69276(14) 0.6313(6) 0.6038(3) 0.0346(11) Uani 1 1 d . . . . .
N3 N 0.64033(15) 0.3754(6) 0.6322(3) 0.0371(12) Uani 1 1 d . . . . .
C1 C 0.6417(2) 0.8612(9) 0.4895(4) 0.0446(16) Uani 1 1 d . . . . .
H1 H 0.667129 0.862014 0.520153 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6301(2) 0.9904(10) 0.4488(4) 0.0524(18) Uani 1 1 d . . . . .
H2 H 0.646869 1.077332 0.450831 0.063 Uiso 1 1 calc R U . . .
C3 C 0.5929(3) 0.9884(11) 0.4048(5) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.583687 1.074708 0.375339 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5690(2) 0.8597(10) 0.4039(4) 0.0528(19) Uani 1 1 d . . . . .
H4 H 0.543160 0.859430 0.374904 0.063 Uiso 1 1 calc R U . . .
C5 C 0.58283(19) 0.7308(9) 0.4452(3) 0.0416(15) Uani 1 1 d . . . . .
C6 C 0.56223(19) 0.5880(9) 0.4502(4) 0.0417(16) Uani 1 1 d . . . . .
C7 C 0.5256(2) 0.5462(9) 0.4087(4) 0.0453(16) Uani 1 1 d . . . . .
C8 C 0.5078(2) 0.4111(10) 0.4156(4) 0.0510(19) Uani 1 1 d . . . . .
H8 H 0.482722 0.387143 0.386914 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5277(2) 0.3088(9) 0.4660(4) 0.0480(18) Uani 1 1 d . . . . .
C10 C 0.56428(18) 0.3397(9) 0.5094(4) 0.0426(15) Uani 1 1 d . . . . .
H10 H 0.576967 0.265900 0.543512 0.051 Uiso 1 1 calc R U . . .
C11 C 0.58190(17) 0.4796(8) 0.5020(3) 0.0357(14) Uani 1 1 d . . . . .
C12 C 0.69990(19) 0.7218(8) 0.6651(4) 0.0416(15) Uani 1 1 d . . . . .
H12 H 0.678482 0.745988 0.691233 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7372(2) 0.7803(9) 0.6910(4) 0.0498(18) Uani 1 1 d . . . . .
H13 H 0.741493 0.844557 0.733871 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7680(2) 0.7431(10) 0.6532(4) 0.0526(19) Uani 1 1 d . . . . .
H14 H 0.793823 0.783832 0.668936 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7613(2) 0.6471(10) 0.5926(4) 0.0491(17) Uani 1 1 d . . . . .
H15 H 0.782873 0.618244 0.567811 0.059 Uiso 1 1 calc R U . . .
C16 C 0.72333(18) 0.5913(8) 0.5669(4) 0.0378(14) Uani 1 1 d . . . . .
C17 C 0.71094(18) 0.4920(8) 0.5016(4) 0.0377(14) Uani 1 1 d . . . . .
C18 C 0.7368(2) 0.4308(9) 0.4560(4) 0.0455(16) Uani 1 1 d . . . . .
C19 C 0.7244(2) 0.3398(9) 0.3952(4) 0.0456(16) Uani 1 1 d . . . . .
H19 H 0.742680 0.298452 0.365629 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6840(2) 0.3112(9) 0.3791(4) 0.0450(16) Uani 1 1 d . . . . .
C21 C 0.65663(19) 0.3704(8) 0.4204(3) 0.0402(15) Uani 1 1 d . . . . .
H21 H 0.629017 0.350297 0.406132 0.048 Uiso 1 1 calc R U . . .
C22 C 0.66984(17) 0.4611(7) 0.4842(3) 0.0339(13) Uani 1 1 d . . . . .
C23 C 0.6599(2) 0.2468(8) 0.6242(4) 0.0428(15) Uani 1 1 d . . . . .
H23 H 0.674054 0.238227 0.582862 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6607(2) 0.1242(10) 0.6734(4) 0.0543(19) Uani 1 1 d . . . . .
H24 H 0.674420 0.032828 0.665413 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6407(2) 0.1404(10) 0.7344(4) 0.0525(18) Uani 1 1 d . . . . .
H25 H 0.640605 0.059169 0.769255 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6210(2) 0.2731(9) 0.7446(4) 0.0501(18) Uani 1 1 d . . . . .
H26 H 0.607385 0.284092 0.786541 0.060 Uiso 1 1 calc R U . . .
C27 C 0.62091(18) 0.3917(9) 0.6934(4) 0.0399(15) Uani 1 1 d . . . . .
C28 C 0.60053(18) 0.5391(8) 0.6982(3) 0.0369(14) Uani 1 1 d . . . . .
C29 C 0.5785(2) 0.5787(9) 0.7538(4) 0.0432(16) Uani 1 1 d . . . . .
H29 H 0.576318 0.509067 0.793289 0.052 Uiso 1 1 calc R U . . .
C30 C 0.55991(19) 0.7170(9) 0.7525(4) 0.0452(17) Uani 1 1 d . . . . .
H30 H 0.543992 0.740964 0.789882 0.054 Uiso 1 1 calc R U . . .
C31 C 0.56413(18) 0.8225(9) 0.6972(4) 0.0437(16) Uani 1 1 d . . . . .
C32 C 0.58630(17) 0.7834(8) 0.6417(4) 0.0391(14) Uani 1 1 d . . . . .
H32 H 0.589300 0.855983 0.603916 0.047 Uiso 1 1 calc R U . . .
C33 C 0.60430(16) 0.6417(8) 0.6395(3) 0.0343(13) Uani 1 1 d . . . . .
C34 C 0.5431(2) 0.9732(10) 0.6933(5) 0.061(2) Uani 1 1 d . . . . .
H34A H 0.514290 0.956311 0.689304 0.092 Uiso 1 1 calc R U . . .
H34B H 0.548659 1.029717 0.649241 0.092 Uiso 1 1 calc R U . . .
H34C H 0.552466 1.031911 0.738816 0.092 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 N1 2.032(6) . ?
Ir1 N2 2.132(5) . ?
Ir1 N3 2.053(5) . ?
Ir1 C11 2.021(6) . ?
Ir1 C22 2.076(6) . ?
Ir1 C33 2.082(6) . ?
F1 C7 1.381(9) . ?
F2 C9 1.347(9) . ?
F3 C18 1.363(8) . ?
F4 C20 1.368(8) . ?
N1 C1 1.336(9) . ?
N1 C5 1.377(8) . ?
N2 C12 1.351(8) . ?
N2 C16 1.363(8) . ?
N3 C23 1.329(9) . ?
N3 C27 1.378(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(10) . ?
C5 C6 1.445(10) . ?
C6 C7 1.400(9) . ?
C6 C11 1.425(9) . ?
C7 C8 1.345(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(11) . ?
C9 C10 1.389(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(9) . ?
C16 C17 1.473(9) . ?
C17 C18 1.400(10) . ?
C17 C22 1.409(8) . ?
C18 C19 1.369(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(10) . ?
C20 C21 1.380(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.413(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(10) . ?
C27 C28 1.476(10) . ?
C28 C29 1.386(9) . ?
C28 C33 1.410(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(10) . ?
C31 C32 1.385(9) . ?
C31 C34 1.501(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
N1 Ir1 N2 96.6(2) . . ?
N1 Ir1 N3 170.1(2) . . ?
N1 Ir1 C22 91.8(2) . . ?
N1 Ir1 C33 92.1(2) . . ?
N3 Ir1 N2 90.1(2) . . ?
N3 Ir1 C22 96.8(2) . . ?
N3 Ir1 C33 79.8(2) . . ?
C11 Ir1 N1 80.3(2) . . ?
C11 Ir1 N2 173.5(2) . . ?
C11 Ir1 N3 93.8(2) . . ?
C11 Ir1 C22 96.5(2) . . ?
C11 Ir1 C33 88.3(2) . . ?
C22 Ir1 N2 77.7(2) . . ?
C22 Ir1 C33 174.3(2) . . ?
C33 Ir1 N2 97.6(2) . . ?
C1 N1 Ir1 124.1(4) . . ?
C1 N1 C5 118.9(6) . . ?
C5 N1 Ir1 116.6(5) . . ?
C12 N2 Ir1 123.2(4) . . ?
C12 N2 C16 119.8(5) . . ?
C16 N2 Ir1 117.0(4) . . ?
C23 N3 Ir1 124.8(5) . . ?
C23 N3 C27 119.0(6) . . ?
C27 N3 Ir1 116.1(5) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.6(7) . . ?
C2 C1 H1 117.7 . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.2(8) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(8) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 119.1(7) . . ?
N1 C5 C6 113.2(6) . . ?
C4 C5 C6 127.6(6) . . ?
C7 C6 C5 126.4(7) . . ?
C7 C6 C11 117.6(7) . . ?
C11 C6 C5 116.0(6) . . ?
F1 C7 C6 118.3(7) . . ?
C8 C7 F1 117.9(6) . . ?
C8 C7 C6 123.8(7) . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 117.1(6) . . ?
C9 C8 H8 121.5 . . ?
F2 C9 C8 118.2(6) . . ?
F2 C9 C10 118.6(7) . . ?
C8 C9 C10 123.2(7) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10 120.6 . . ?
C6 C11 Ir1 113.6(5) . . ?
C10 C11 Ir1 127.0(5) . . ?
C10 C11 C6 119.4(6) . . ?
N2 C12 H12 118.9 . . ?
N2 C12 C13 122.3(6) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.3(7) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
N2 C16 C15 119.0(6) . . ?
N2 C16 C17 113.4(5) . . ?
C15 C16 C17 127.6(6) . . ?
C18 C17 C16 124.7(6) . . ?
C18 C17 C22 119.0(6) . . ?
C22 C17 C16 116.3(6) . . ?
F3 C18 C17 120.4(6) . . ?
F3 C18 C19 116.1(6) . . ?
C19 C18 C17 123.5(6) . . ?
C18 C19 H19 121.8 . . ?
C18 C19 C20 116.5(6) . . ?
C20 C19 H19 121.8 . . ?
F4 C20 C19 117.6(6) . . ?
F4 C20 C21 119.2(6) . . ?
C21 C20 C19 123.2(6) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(6) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 Ir1 115.4(5) . . ?
C17 C22 C21 118.0(6) . . ?
C21 C22 Ir1 126.6(4) . . ?
N3 C23 H23 118.4 . . ?
N3 C23 C24 123.2(7) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.6(8) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(7) . . ?
C27 C26 H26 120.0 . . ?
N3 C27 C26 120.1(7) . . ?
N3 C27 C28 115.1(6) . . ?
C26 C27 C28 124.8(6) . . ?
C29 C28 C27 124.9(6) . . ?
C29 C28 C33 120.3(7) . . ?
C33 C28 C27 114.8(6) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(7) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C34 121.4(7) . . ?
C32 C31 C30 118.9(7) . . ?
C32 C31 C34 119.6(7) . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.2(7) . . ?
C33 C32 H32 118.9 . . ?
C28 C33 Ir1 114.0(5) . . ?
C32 C33 Ir1 128.6(5) . . ?
C32 C33 C28 117.3(6) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C1 C2 -173.2(6) . . . . ?
Ir1 N1 C5 C4 172.3(5) . . . . ?
Ir1 N1 C5 C6 -6.2(7) . . . . ?
Ir1 N2 C12 C13 -175.1(5) . . . . ?
Ir1 N2 C16 C15 176.3(5) . . . . ?
Ir1 N2 C16 C17 -2.9(7) . . . . ?
Ir1 N3 C23 C24 -175.3(5) . . . . ?
Ir1 N3 C27 C26 176.0(5) . . . . ?
Ir1 N3 C27 C28 -3.0(7) . . . . ?
F1 C7 C8 C9 -179.8(6) . . . . ?
F2 C9 C10 C11 -178.8(6) . . . . ?
F3 C18 C19 C20 179.6(6) . . . . ?
F4 C20 C21 C22 176.5(6) . . . . ?
N1 C1 C2 C3 0.5(12) . . . . ?
N1 C5 C6 C7 -175.3(6) . . . . ?
N1 C5 C6 C11 3.8(8) . . . . ?
N2 C12 C13 C14 -0.7(11) . . . . ?
N2 C16 C17 C18 -177.6(6) . . . . ?
N2 C16 C17 C22 3.8(9) . . . . ?
N3 C23 C24 C25 -1.6(11) . . . . ?
N3 C27 C28 C29 178.5(6) . . . . ?
N3 C27 C28 C33 -0.5(8) . . . . ?
C1 N1 C5 C4 -1.0(9) . . . . ?
C1 N1 C5 C6 -179.5(6) . . . . ?
C1 C2 C3 C4 0.6(12) . . . . ?
C2 C3 C4 C5 -2.0(12) . . . . ?
C3 C4 C5 N1 2.1(11) . . . . ?
C3 C4 C5 C6 -179.6(7) . . . . ?
C4 C5 C6 C7 6.4(12) . . . . ?
C4 C5 C6 C11 -174.6(7) . . . . ?
C5 N1 C1 C2 -0.4(10) . . . . ?
C5 C6 C7 F1 -1.3(11) . . . . ?
C5 C6 C7 C8 179.7(7) . . . . ?
C5 C6 C11 Ir1 0.3(7) . . . . ?
C5 C6 C11 C10 -179.3(6) . . . . ?
C6 C7 C8 C9 -0.9(11) . . . . ?
C7 C6 C11 Ir1 179.4(5) . . . . ?
C7 C6 C11 C10 -0.2(9) . . . . ?
C7 C8 C9 F2 179.3(6) . . . . ?
C7 C8 C9 C10 0.5(11) . . . . ?
C8 C9 C10 C11 0.0(11) . . . . ?
C9 C10 C11 Ir1 -179.7(5) . . . . ?
C9 C10 C11 C6 -0.2(10) . . . . ?
C11 C6 C7 F1 179.6(6) . . . . ?
C11 C6 C7 C8 0.7(11) . . . . ?
C12 N2 C16 C15 -1.1(10) . . . . ?
C12 N2 C16 C17 179.7(6) . . . . ?
C12 C13 C14 C15 -1.6(12) . . . . ?
C13 C14 C15 C16 2.6(12) . . . . ?
C14 C15 C16 N2 -1.2(11) . . . . ?
C14 C15 C16 C17 177.8(7) . . . . ?
C15 C16 C17 C18 3.3(12) . . . . ?
C15 C16 C17 C22 -175.3(7) . . . . ?
C16 N2 C12 C13 2.1(10) . . . . ?
C16 C17 C18 F3 2.0(11) . . . . ?
C16 C17 C18 C19 -179.4(7) . . . . ?
C16 C17 C22 Ir1 -2.9(8) . . . . ?
C16 C17 C22 C21 178.0(6) . . . . ?
C17 C18 C19 C20 0.9(11) . . . . ?
C18 C17 C22 Ir1 178.4(5) . . . . ?
C18 C17 C22 C21 -0.7(10) . . . . ?
C18 C19 C20 F4 -178.0(6) . . . . ?
C18 C19 C20 C21 0.6(11) . . . . ?
C19 C20 C21 C22 -2.1(11) . . . . ?
C20 C21 C22 Ir1 -176.9(5) . . . . ?
C20 C21 C22 C17 2.1(10) . . . . ?
C22 C17 C18 F3 -179.5(6) . . . . ?
C22 C17 C18 C19 -0.8(11) . . . . ?
C23 N3 C27 C26 -1.8(9) . . . . ?
C23 N3 C27 C28 179.1(5) . . . . ?
C23 C24 C25 C26 0.2(11) . . . . ?
C24 C25 C26 C27 0.3(11) . . . . ?
C25 C26 C27 N3 0.5(10) . . . . ?
C25 C26 C27 C28 179.5(6) . . . . ?
C26 C27 C28 C29 -0.5(10) . . . . ?
C26 C27 C28 C33 -179.5(6) . . . . ?
C27 N3 C23 C24 2.4(10) . . . . ?
C27 C28 C29 C30 -178.5(6) . . . . ?
C27 C28 C33 Ir1 3.7(7) . . . . ?
C27 C28 C33 C32 -178.9(5) . . . . ?
C28 C29 C30 C31 -2.7(10) . . . . ?
C29 C28 C33 Ir1 -175.4(5) . . . . ?
C29 C28 C33 C32 2.0(8) . . . . ?
C29 C30 C31 C32 2.3(9) . . . . ?
C29 C30 C31 C34 178.2(6) . . . . ?
C30 C31 C32 C33 0.3(9) . . . . ?
C31 C32 C33 Ir1 174.6(4) . . . . ?
C31 C32 C33 C28 -2.4(9) . . . . ?
C33 C28 C29 C30 0.5(9) . . . . ?
C34 C31 C32 C33 -175.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.682
_oxdiff_exptl_absorpt_empirical_full_min 0.383
####################################################################### 
# 
# 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_ag163
_database_code_depnum_ccdc_archive 'CCDC 2101920'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H25 Ir N3, C2 F6 N O4 S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C35.50 H26 Cl F6 Ir N4 O4 S2'
_chemical_formula_weight         978.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35.50 H26 Cl F6 Ir N4 O4 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.8756(2)
_cell_length_b                   12.70840(9)
_cell_length_c                   20.40752(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.6080(7)
_cell_angle_gamma                90
_cell_volume                     6995.75(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    57568
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      76.5360
_cell_measurement_theta_min      3.2230
_shelx_estimated_absorpt_T_max   0.383
_shelx_estimated_absorpt_T_min   0.103
_exptl_absorpt_coefficient_mu    9.913
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0594
-1 0 0 0.0644
0 0 -1 0.2070
-1 0 1 0.1526
1 0 -1 0.1503
-1 1 1 0.1032
8 7 -6 0.1486
5 -5 -4 0.1231
-1 -1 1 0.1171

_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9998 -0.0006 -0.0010 0.0036 -0.0565 0.0073
-0.9998 0.0006 0.0010 -0.0036 0.0565 -0.0073
-0.0000 -0.0001 -1.0001 -0.0254 0.0088 -0.0733
-0.9998 0.0006 1.0011 0.0218 0.0477 0.0660
0.9998 -0.0006 -1.0011 -0.0218 -0.0477 -0.0660
-1.0001 1.0006 1.0010 0.1363 0.0502 0.0266
7.9959 6.9947 -6.0096 0.6784 -0.3823 -0.6575
5.0007 -5.0029 -4.0049 -0.6563 -0.2598 -0.0597
-0.9994 -0.9993 1.0012 -0.0928 0.0453 0.1054

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81444
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.610
_diffrn_reflns_theta_min         3.845
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -1.00   1.00    1.00    --  -43.01 119.00 136.00   82
  2  ω    -87.00 -62.00   1.00    1.00    --  -43.01-156.00-104.00   25
  3  ω     58.00  90.00   1.00    1.00    --   43.01-119.00  51.00   32
  4  ω     58.00  83.00   1.00    1.00    --   43.01-156.00-104.00   25
  5  ω     50.00  75.00   1.00    4.00    --  112.00-119.00  51.00   25
  6  ω    134.00 160.00   1.00    4.00    --  112.00 156.00 -68.00   26
  7  ω     64.00  89.00   1.00    4.00    --  112.00-156.00-104.00   25
  8  ω     86.00 117.00   1.00    4.00    --  112.00 156.00 -68.00   31
  9  ω    119.00 145.00   1.00    4.00    --  112.00 119.00 136.00   26
 10  ω   -117.00 -24.00   1.00    1.00    --  -43.01 -37.00  90.00   93
 11  ω   -117.00 -20.00   1.00    1.00    --  -43.01 -37.00   0.00   97
 12  ω    -89.00 -64.00   1.00    1.00    --  -43.01 156.00 -68.00   25
 13  ω      6.00  63.00   1.00    1.00    --   43.01 -99.00 -30.00   57
 14  ω     75.00 101.00   1.00    1.00    --   43.01  37.00 -60.00   26
 15  ω     21.00  63.00   1.00    1.00    --   43.01  37.00 -60.00   42
 16  ω     37.00 109.00   1.00    4.00    --  112.00-111.00   0.00   72
 17  ω    105.00 177.00   1.00    4.00    --  112.00  77.00 120.00   72
 18  ω    106.00 155.00   1.00    4.00    --  112.00 111.00  60.00   49
 19  ω    110.00 139.00   1.00    4.00    --  112.00 111.00 120.00   29
 20  ω     29.00  75.00   1.00    4.00    --  112.00 -94.00  90.00   46
 21  ω     80.00 107.00   1.00    4.00    --  112.00 -94.00  90.00   27
 22  ω     82.00 107.00   1.00    4.00    --  112.00 -94.00 -30.00   25
 23  ω    110.00 177.00   1.00    4.00    --  112.00 111.00 -90.00   67
 24  ω     84.00 177.00   1.00    4.00    --  112.00  30.00-150.00   93
 25  ω     95.00 137.00   1.00    4.00    --  112.00 -45.00   0.00   42
 26  ω     36.00  88.00   1.00    4.00    --  112.00-111.00  60.00   52
 27  ω     65.00 109.00   1.00    4.00    --  112.00-111.00 -90.00   44
 28  ω    112.00 156.00   1.00    4.00    --  112.00  77.00  90.00   44
 29  ω     64.00 107.00   1.00    4.00    --  112.00-111.00 150.00   43
 30  ω     37.00  94.00   1.00    4.00    --  112.00-111.00-120.00   57
 31  ω    148.00 173.00   1.00    4.00    --  112.00 111.00 120.00   25
 32  ω     59.00 109.00   1.00    4.00    --  112.00-111.00  90.00   50
 33  ω     39.00 138.00   1.00    4.00    --  112.00 -45.00 120.00   99
 34  ω    118.00 144.00   1.00    4.00    --  112.00 111.00 150.00   26
 35  ω     40.00  65.00   1.00    4.00    --  112.00 -94.00 -30.00   25
 36  ω     84.00 109.00   1.00    4.00    --  112.00-111.00-150.00   25
 37  ω     95.00 120.00   1.00    4.00    --  112.00  45.00  60.00   25
 38  ω    129.00 169.00   1.00    4.00    --  112.00  45.00  60.00   40
 39  ω     40.00  96.00   1.00    4.00    --  112.00 -94.00 -60.00   56
 40  ω     37.00 107.00   1.00    4.00    --  112.00-111.00 -60.00   70
 41  ω     41.00  66.00   1.00    4.00    --  112.00 -45.00   0.00   25
 42  ω     84.00 135.00   1.00    4.00    --  112.00 178.00-150.00   51
 43  ω    105.00 177.00   1.00    4.00    --  112.00  45.00-120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0036851000
_diffrn_orient_matrix_UB_12      0.1145602000
_diffrn_orient_matrix_UB_13      0.0253637000
_diffrn_orient_matrix_UB_21      -0.0565242000
_diffrn_orient_matrix_UB_22      0.0024408000
_diffrn_orient_matrix_UB_23      -0.0087581000
_diffrn_orient_matrix_UB_31      0.0073237000
_diffrn_orient_matrix_UB_32      -0.0394056000
_diffrn_orient_matrix_UB_33      0.0732863000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14192
_reflns_number_total             14600
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_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         1.564
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         14600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+6.6529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0761
_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:
 C60(HY,HZ)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H), C2(HA), C3(HB), C4(HC), C7(HD), C8(HE), C9(HF), C10(HG), C12(HH),
 C13(HI), C14(HJ), C15(HK), C18(HL), C19(HM), C20(HN), C21(HO), C22(HP),
 C23(HQ), C24(HR), C25(HS), C26(HT), C29(HU), C30(HV), C31(HW), C32(HX),
 C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43),
  C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68),
  C69(H69), C70(H70)
;
_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 0.03836(2) 0.53574(2) 0.33656(2) 0.02306(4) Uani 1 1 d . . . . .
N1 N -0.01197(9) 0.57951(19) 0.24935(11) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.08583(9) 0.47023(18) 0.42094(11) 0.0255(4) Uani 1 1 d . . . . .
N3 N 0.09847(9) 0.63556(18) 0.32584(11) 0.0269(4) Uani 1 1 d . . . . .
C1 C -0.00072(11) 0.6387(2) 0.20026(14) 0.0316(6) Uani 1 1 d . . . . .
H H 0.031649 0.667547 0.207596 0.038 Uiso 1 1 calc R U . . .
C2 C -0.03501(12) 0.6585(2) 0.13972(14) 0.0365(6) Uani 1 1 d . . . . .
HA H -0.026059 0.698504 0.105299 0.044 Uiso 1 1 calc R U . . .
C3 C -0.08280(13) 0.6191(3) 0.12987(15) 0.0373(6) Uani 1 1 d . . . . .
HB H -0.107115 0.633034 0.088954 0.045 Uiso 1 1 calc R U . . .
C4 C -0.09453(12) 0.5597(3) 0.17990(14) 0.0337(6) Uani 1 1 d . . . . .
HC H -0.127277 0.533614 0.174062 0.040 Uiso 1 1 calc R U . . .
C5 C -0.05827(11) 0.5376(2) 0.23944(14) 0.0276(5) Uani 1 1 d . . . . .
C6 C -0.06426(11) 0.4672(2) 0.29350(14) 0.0282(5) Uani 1 1 d . . . . .
C7 C -0.10809(11) 0.4121(3) 0.29102(15) 0.0338(6) Uani 1 1 d . . . . .
HD H -0.136379 0.422948 0.254383 0.041 Uiso 1 1 calc R U . . .
C8 C -0.11028(12) 0.3417(3) 0.34193(15) 0.0351(6) Uani 1 1 d . . . . .
HE H -0.139778 0.302959 0.339894 0.042 Uiso 1 1 calc R U . . .
C9 C -0.06875(11) 0.3279(2) 0.39640(14) 0.0321(6) Uani 1 1 d . . . . .
HF H -0.070108 0.280207 0.431742 0.039 Uiso 1 1 calc R U . . .
C10 C -0.02550(11) 0.3839(2) 0.39885(13) 0.0284(5) Uani 1 1 d . . . . .
HG H 0.002229 0.374039 0.436443 0.034 Uiso 1 1 calc R U . . .
C11 C -0.02144(10) 0.4544(2) 0.34766(13) 0.0250(5) Uani 1 1 d . . . . .
C12 C 0.08478(11) 0.4931(2) 0.48462(14) 0.0286(5) Uani 1 1 d . . . . .
HH H 0.062203 0.545140 0.491935 0.034 Uiso 1 1 calc R U . . .
C13 C 0.11546(11) 0.4437(2) 0.54038(14) 0.0308(6) Uani 1 1 d . . . . .
HI H 0.113861 0.461900 0.584934 0.037 Uiso 1 1 calc R U . . .
C14 C 0.14835(11) 0.3677(2) 0.53022(15) 0.0333(6) Uani 1 1 d . . . . .
HJ H 0.169215 0.331699 0.567461 0.040 Uiso 1 1 calc R U . . .
C15 C 0.15016(11) 0.3453(2) 0.46423(15) 0.0322(6) Uani 1 1 d . . . . .
HK H 0.172845 0.294218 0.456018 0.039 Uiso 1 1 calc R U . . .
C16 C 0.11888(10) 0.3973(2) 0.41038(13) 0.0277(5) Uani 1 1 d . . . . .
C17 C 0.11926(11) 0.3766(2) 0.33934(14) 0.0287(5) Uani 1 1 d . . . . .
C18 C 0.16347(11) 0.3607(2) 0.32103(15) 0.0330(6) Uani 1 1 d . . . . .
HL H 0.193999 0.358596 0.354721 0.040 Uiso 1 1 calc R U . . .
C19 C 0.16278(12) 0.3477(3) 0.25306(16) 0.0380(6) Uani 1 1 d . . . . .
HM H 0.193034 0.337743 0.240487 0.046 Uiso 1 1 calc R U . . .
C20 C 0.11830(13) 0.3492(3) 0.20342(15) 0.0382(7) Uani 1 1 d . . . . .
HN H 0.118283 0.338897 0.157309 0.046 Uiso 1 1 calc R U . . .
C21 C 0.07405(12) 0.3656(2) 0.22083(15) 0.0345(6) Uani 1 1 d . . . . .
HO H 0.043644 0.367628 0.186899 0.041 Uiso 1 1 calc R U . . .
C22 C 0.07465(11) 0.3792(2) 0.28881(13) 0.0292(5) Uani 1 1 d . . . . .
HP H 0.044353 0.390280 0.301078 0.035 Uiso 1 1 calc R U . . .
C23 C 0.13351(11) 0.6124(2) 0.29309(13) 0.0295(5) Uani 1 1 d . . . . .
HQ H 0.129166 0.552074 0.264725 0.035 Uiso 1 1 calc R U . . .
C24 C 0.17569(11) 0.6734(3) 0.29924(14) 0.0329(6) Uani 1 1 d . . . . .
HR H 0.199720 0.655388 0.275401 0.039 Uiso 1 1 calc R U . . .
C25 C 0.18206(11) 0.7611(3) 0.34078(15) 0.0354(6) Uani 1 1 d . . . . .
HS H 0.211333 0.802318 0.347532 0.042 Uiso 1 1 calc R U . . .
C26 C 0.14519(11) 0.7881(2) 0.37248(14) 0.0328(6) Uani 1 1 d . . . . .
HT H 0.148476 0.849519 0.399793 0.039 Uiso 1 1 calc R U . . .
C27 C 0.10340(11) 0.7247(2) 0.36399(13) 0.0279(5) Uani 1 1 d . . . . .
C28 C 0.06137(11) 0.7445(2) 0.39328(13) 0.0291(5) Uani 1 1 d . . . . .
C29 C 0.05630(13) 0.8377(2) 0.42788(15) 0.0356(6) Uani 1 1 d . . . . .
HU H 0.081044 0.890741 0.433641 0.043 Uiso 1 1 calc R U . . .
C30 C 0.01535(13) 0.8526(3) 0.45363(15) 0.0392(7) Uani 1 1 d . . . . .
HV H 0.012179 0.915393 0.477429 0.047 Uiso 1 1 calc R U . . .
C31 C -0.02090(12) 0.7759(3) 0.44468(14) 0.0359(6) Uani 1 1 d . . . . .
HW H -0.048972 0.786325 0.462363 0.043 Uiso 1 1 calc R U . . .
C32 C -0.01655(11) 0.6834(2) 0.40986(14) 0.0312(6) Uani 1 1 d . . . . .
HX H -0.041956 0.631775 0.403601 0.037 Uiso 1 1 calc R U . . .
C33 C 0.02457(10) 0.6656(2) 0.38411(12) 0.0266(5) Uani 1 1 d . . . . .
Ir2 Ir 0.54401(2) 0.51155(2) 0.83888(2) 0.02411(4) Uani 1 1 d . . . . .
N4 N 0.49922(9) 0.55551(19) 0.74742(11) 0.0282(4) Uani 1 1 d . . . . .
N5 N 0.58658(9) 0.44905(18) 0.92809(12) 0.0261(4) Uani 1 1 d . . . . .
N6 N 0.60801(9) 0.6005(2) 0.83124(11) 0.0283(5) Uani 1 1 d . . . . .
C34 C 0.51477(11) 0.6107(2) 0.70023(14) 0.0317(6) Uani 1 1 d . . . . .
H34 H 0.548036 0.635194 0.710410 0.038 Uiso 1 1 calc R U . . .
C35 C 0.48362(12) 0.6328(2) 0.63737(14) 0.0351(6) Uani 1 1 d . . . . .
H35 H 0.495700 0.669618 0.604295 0.042 Uiso 1 1 calc R U . . .
C36 C 0.43476(12) 0.6006(2) 0.62335(15) 0.0356(6) Uani 1 1 d . . . . .
H36 H 0.412671 0.615944 0.580769 0.043 Uiso 1 1 calc R U . . .
C37 C 0.41843(11) 0.5457(2) 0.67205(15) 0.0328(6) Uani 1 1 d . . . . .
H37 H 0.384708 0.524664 0.663394 0.039 Uiso 1 1 calc R U . . .
C38 C 0.45123(11) 0.5212(2) 0.73377(15) 0.0291(5) Uani 1 1 d . . . . .
C39 C 0.44030(11) 0.4565(2) 0.78751(15) 0.0304(6) Uani 1 1 d . . . . .
C40 C 0.39420(11) 0.4081(3) 0.78158(15) 0.0360(6) Uani 1 1 d . . . . .
H40 H 0.367934 0.419667 0.742364 0.043 Uiso 1 1 calc R U . . .
C41 C 0.38691(12) 0.3432(3) 0.83316(16) 0.0389(7) Uani 1 1 d . . . . .
H41 H 0.355897 0.309427 0.829183 0.047 Uiso 1 1 calc R U . . .
C42 C 0.42573(12) 0.3282(2) 0.89077(15) 0.0349(6) Uani 1 1 d . . . . .
H42 H 0.421054 0.284245 0.926288 0.042 Uiso 1 1 calc R U . . .
C43 C 0.47123(11) 0.3772(2) 0.89655(14) 0.0293(5) Uani 1 1 d . . . . .
H43 H 0.496957 0.366957 0.936553 0.035 Uiso 1 1 calc R U . . .
C44 C 0.48016(10) 0.4413(2) 0.84513(14) 0.0273(5) Uani 1 1 d . . . . .
C45 C 0.58535(11) 0.4844(2) 0.98961(14) 0.0292(5) Uani 1 1 d . . . . .
H45 H 0.564209 0.541935 0.992550 0.035 Uiso 1 1 calc R U . . .
C46 C 0.61366(11) 0.4405(2) 1.04906(14) 0.0314(6) Uani 1 1 d . . . . .
H46 H 0.612575 0.468660 1.091795 0.038 Uiso 1 1 calc R U . . .
C47 C 0.64346(11) 0.3551(2) 1.04505(14) 0.0318(6) Uani 1 1 d . . . . .
H47 H 0.662750 0.322776 1.085022 0.038 Uiso 1 1 calc R U . . .
C48 C 0.64478(11) 0.3174(2) 0.98175(15) 0.0326(6) Uani 1 1 d . . . . .
H48 H 0.664591 0.257998 0.977940 0.039 Uiso 1 1 calc R U . . .
C49 C 0.61702(10) 0.3669(2) 0.92412(14) 0.0284(5) Uani 1 1 d . . . . .
C50 C 0.61952(11) 0.3358(2) 0.85523(14) 0.0304(5) Uani 1 1 d . . . . .
C51 C 0.66421(12) 0.3041(3) 0.84288(17) 0.0405(7) Uani 1 1 d . . . . .
H51 H 0.693013 0.297635 0.879301 0.049 Uiso 1 1 calc R U . . .
C52 C 0.66658(14) 0.2817(3) 0.77692(19) 0.0507(9) Uani 1 1 d . . . . .
H52 H 0.697089 0.259925 0.768574 0.061 Uiso 1 1 calc R U . . .
C53 C 0.62480(15) 0.2911(3) 0.72333(18) 0.0501(9) Uani 1 1 d . . . . .
H53 H 0.626886 0.276008 0.678541 0.060 Uiso 1 1 calc R U . . .
C54 C 0.57997(14) 0.3224(3) 0.73494(16) 0.0418(7) Uani 1 1 d . . . . .
H54 H 0.551292 0.328973 0.698347 0.050 Uiso 1 1 calc R U . . .
C55 C 0.57756(11) 0.3440(2) 0.80087(14) 0.0326(6) Uani 1 1 d . . . . .
H55 H 0.546856 0.364686 0.809108 0.039 Uiso 1 1 calc R U . . .
C61 C 0.56964(11) 0.7221(2) 0.89028(13) 0.0304(5) Uani 1 1 d . . . . .
C62 C 0.56558(13) 0.8181(2) 0.92177(16) 0.0377(6) Uani 1 1 d . . . . .
H62 H 0.591537 0.868332 0.927561 0.045 Uiso 1 1 calc R U . . .
C63 C 0.52394(14) 0.8404(3) 0.94464(16) 0.0403(7) Uani 1 1 d . . . . .
H63 H 0.521354 0.905718 0.966094 0.048 Uiso 1 1 calc R U . . .
C64 C 0.48605(12) 0.7670(3) 0.93613(15) 0.0361(6) Uani 1 1 d . . . . .
H64 H 0.457649 0.781953 0.952264 0.043 Uiso 1 1 calc R U . . .
C65 C 0.48941(11) 0.6715(2) 0.90403(14) 0.0319(6) Uani 1 1 d . . . . .
H65 H 0.462880 0.622578 0.897606 0.038 Uiso 1 1 calc R U . . .
C66 C 0.53134(10) 0.6468(2) 0.88113(13) 0.0275(5) Uani 1 1 d . . . . .
C67 C 0.64386(11) 0.5697(3) 0.80165(14) 0.0333(6) Uani 1 1 d . . . . .
H67 H 0.640000 0.504878 0.777683 0.040 Uiso 1 1 calc R U . . .
C68 C 0.68606(11) 0.6290(3) 0.80493(15) 0.0367(6) Uani 1 1 d . . . . .
H68 H 0.710414 0.606317 0.782803 0.044 Uiso 1 1 calc R U . . .
C69 C 0.69192(12) 0.7221(3) 0.84115(17) 0.0395(7) Uani 1 1 d . . . . .
H69 H 0.721195 0.762765 0.845941 0.047 Uiso 1 1 calc R U . . .
C70 C 0.65478(12) 0.7558(3) 0.87048(15) 0.0367(6) Uani 1 1 d . . . . .
H70 H 0.658112 0.820357 0.894641 0.044 Uiso 1 1 calc R U . . .
C71 C 0.61270(11) 0.6942(2) 0.86420(13) 0.0295(5) Uani 1 1 d . . . . .
Cl1 Cl 0.27134(7) 0.54655(14) 0.78061(9) 0.0965(5) Uani 1 1 d . . . . .
Cl2 Cl 0.20264(5) 0.38473(10) 0.71738(6) 0.0698(3) Uani 1 1 d . . . . .
C60 C 0.2350(2) 0.4938(4) 0.7026(3) 0.0748(15) Uani 1 1 d . . . . .
HY H 0.211425 0.547943 0.678730 0.090 Uiso 1 1 calc R U . . .
HZ H 0.256919 0.474256 0.673259 0.090 Uiso 1 1 calc R U . . .
S1 S 0.27542(3) 0.51944(6) 0.51879(3) 0.02987(13) Uani 1 1 d . . . . .
S2 S 0.29384(3) 0.52865(6) 0.39040(4) 0.03454(15) Uani 1 1 d . . . . .
F1 F 0.18515(7) 0.59594(17) 0.47817(11) 0.0481(5) Uani 1 1 d . . . . .
F2 F 0.24227(7) 0.71200(15) 0.48928(10) 0.0395(4) Uani 1 1 d . . . . .
F3 F 0.22578(10) 0.64514(19) 0.57743(11) 0.0580(6) Uani 1 1 d . . . . .
F4 F 0.38484(9) 0.4983(3) 0.46357(13) 0.0685(8) Uani 1 1 d . . . . .
F5 F 0.37442(10) 0.4728(3) 0.35759(12) 0.0753(9) Uani 1 1 d . . . . .
F6 F 0.34912(13) 0.3598(2) 0.4174(2) 0.0898(10) Uani 1 1 d . . . . .
O1 O 0.25942(9) 0.43831(18) 0.55688(11) 0.0376(5) Uani 1 1 d . . . . .
O2 O 0.32194(8) 0.5702(2) 0.54801(11) 0.0396(5) Uani 1 1 d . . . . .
O3 O 0.30607(10) 0.6370(2) 0.39800(12) 0.0465(6) Uani 1 1 d . . . . .
O4 O 0.26872(10) 0.4899(2) 0.32492(12) 0.0513(6) Uani 1 1 d . . . . .
N7 N 0.26705(11) 0.4810(2) 0.44348(13) 0.0375(6) Uani 1 1 d . . . . .
C56 C 0.22916(11) 0.6241(2) 0.51457(15) 0.0340(6) Uani 1 1 d . . . . .
C57 C 0.35363(15) 0.4605(4) 0.4081(2) 0.0509(9) Uani 1 1 d . . . . .
S3 S 0.24516(3) 0.00881(6) 0.48586(3) 0.03108(14) Uani 1 1 d . . . . .
S4 S 0.17088(3) 0.04901(6) 0.55273(3) 0.03194(14) Uani 1 1 d . . . . .
F7 F 0.30628(9) 0.1347(2) 0.44799(16) 0.0664(7) Uani 1 1 d . . . . .
F8 F 0.25659(8) 0.21348(16) 0.49722(11) 0.0484(5) Uani 1 1 d . . . . .
F9 F 0.22968(10) 0.15883(19) 0.39518(10) 0.0575(6) Uani 1 1 d . . . . .
F10 F 0.14681(11) -0.0711(2) 0.64286(13) 0.0655(7) Uani 1 1 d . . . . .
F11 F 0.15401(12) -0.1546(2) 0.55538(12) 0.0664(7) Uani 1 1 d . . . . .
F12 F 0.21853(9) -0.1050(2) 0.62891(14) 0.0694(7) Uani 1 1 d . . . . .
O5 O 0.24706(9) -0.0615(2) 0.43203(12) 0.0417(5) Uani 1 1 d . . . . .
O6 O 0.28003(9) -0.0040(2) 0.54994(11) 0.0413(5) Uani 1 1 d . . . . .
O7 O 0.11886(9) 0.0701(2) 0.53145(12) 0.0432(5) Uani 1 1 d . . . . .
O8 O 0.20153(9) 0.1181(2) 0.60091(11) 0.0412(5) Uani 1 1 d . . . . .
N8 N 0.18875(10) 0.0218(2) 0.48759(13) 0.0354(5) Uani 1 1 d . . . . .
C58 C 0.26019(13) 0.1368(3) 0.45487(18) 0.0403(7) Uani 1 1 d . . . . .
C59 C 0.17327(14) -0.0778(3) 0.59749(16) 0.0414(7) Uani 1 1 d . . . . .


_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 2.046(2) . ?
Ir1 N2 2.064(2) . ?
Ir1 N3 2.156(2) . ?
Ir1 C11 2.022(3) . ?
Ir1 C33 2.000(3) . ?
N1 C1 1.352(4) . ?
N1 C5 1.364(4) . ?
N2 C12 1.339(4) . ?
N2 C16 1.362(4) . ?
N3 C23 1.348(4) . ?
N3 C27 1.361(4) . ?
C1 H 0.9500 . ?
C1 C2 1.381(4) . ?
C2 HA 0.9500 . ?
C2 C3 1.390(5) . ?
C3 HB 0.9500 . ?
C3 C4 1.374(4) . ?
C4 HC 0.9500 . ?
C4 C5 1.399(4) . ?
C5 C6 1.462(4) . ?
C6 C7 1.399(4) . ?
C6 C11 1.417(4) . ?
C7 HD 0.9500 . ?
C7 C8 1.384(4) . ?
C8 HE 0.9500 . ?
C8 C9 1.399(4) . ?
C9 HF 0.9500 . ?
C9 C10 1.390(4) . ?
C10 HG 0.9500 . ?
C10 C11 1.402(4) . ?
C12 HH 0.9500 . ?
C12 C13 1.389(4) . ?
C13 HI 0.9500 . ?
C13 C14 1.383(4) . ?
C14 HJ 0.9500 . ?
C14 C15 1.390(4) . ?
C15 HK 0.9500 . ?
C15 C16 1.386(4) . ?
C16 C17 1.476(4) . ?
C17 C18 1.390(4) . ?
C17 C22 1.401(4) . ?
C18 HL 0.9500 . ?
C18 C19 1.392(4) . ?
C19 HM 0.9500 . ?
C19 C20 1.389(5) . ?
C20 HN 0.9500 . ?
C20 C21 1.383(4) . ?
C21 HO 0.9500 . ?
C21 C22 1.394(4) . ?
C22 HP 0.9500 . ?
C23 HQ 0.9500 . ?
C23 C24 1.387(4) . ?
C24 HR 0.9500 . ?
C24 C25 1.384(5) . ?
C25 HS 0.9500 . ?
C25 C26 1.389(4) . ?
C26 HT 0.9500 . ?
C26 C27 1.391(4) . ?
C27 C28 1.465(4) . ?
C28 C29 1.404(4) . ?
C28 C33 1.413(4) . ?
C29 HU 0.9500 . ?
C29 C30 1.385(5) . ?
C30 HV 0.9500 . ?
C30 C31 1.382(5) . ?
C31 HW 0.9500 . ?
C31 C32 1.395(4) . ?
C32 HX 0.9500 . ?
C32 C33 1.395(4) . ?
Ir2 N4 2.044(2) . ?
Ir2 N5 2.065(2) . ?
Ir2 N6 2.151(2) . ?
Ir2 C44 2.024(3) . ?
Ir2 C66 1.993(3) . ?
N4 C34 1.349(4) . ?
N4 C38 1.367(4) . ?
N5 C45 1.342(4) . ?
N5 C49 1.360(4) . ?
N6 C67 1.349(4) . ?
N6 C71 1.358(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(4) . ?
C38 C39 1.463(4) . ?
C39 C40 1.402(4) . ?
C39 C44 1.413(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(4) . ?
C49 C50 1.479(4) . ?
C50 C51 1.392(4) . ?
C50 C55 1.398(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(4) . ?
C55 H55 0.9500 . ?
C61 C62 1.396(4) . ?
C61 C66 1.412(4) . ?
C61 C71 1.474(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.385(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.386(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.400(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.388(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.389(4) . ?
Cl1 C60 1.788(7) . ?
Cl2 C60 1.721(5) . ?
C60 HY 0.9900 . ?
C60 HZ 0.9900 . ?
S1 O1 1.429(2) . ?
S1 O2 1.436(2) . ?
S1 N7 1.573(3) . ?
S1 C56 1.840(3) . ?
S2 O3 1.417(3) . ?
S2 O4 1.431(3) . ?
S2 N7 1.583(3) . ?
S2 C57 1.832(4) . ?
F1 C56 1.314(4) . ?
F2 C56 1.320(4) . ?
F3 C56 1.337(4) . ?
F4 C57 1.331(5) . ?
F5 C57 1.313(4) . ?
F6 C57 1.305(5) . ?
S3 O5 1.427(2) . ?
S3 O6 1.428(2) . ?
S3 N8 1.590(3) . ?
S3 C58 1.832(3) . ?
S4 O7 1.430(2) . ?
S4 O8 1.429(2) . ?
S4 N8 1.571(3) . ?
S4 C59 1.845(3) . ?
F7 C58 1.327(4) . ?
F8 C58 1.323(4) . ?
F9 C58 1.328(4) . ?
F10 C59 1.324(4) . ?
F11 C59 1.322(4) . ?
F12 C59 1.309(4) . ?

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 N2 171.94(9) . . ?
N1 Ir1 N3 97.57(9) . . ?
N2 Ir1 N3 88.33(9) . . ?
C11 Ir1 N1 80.37(10) . . ?
C11 Ir1 N2 94.21(10) . . ?
C11 Ir1 N3 174.72(10) . . ?
C33 Ir1 N1 91.38(10) . . ?
C33 Ir1 N2 95.12(10) . . ?
C33 Ir1 N3 79.23(10) . . ?
C33 Ir1 C11 95.91(11) . . ?
C1 N1 Ir1 124.0(2) . . ?
C1 N1 C5 119.7(2) . . ?
C5 N1 Ir1 116.01(18) . . ?
C12 N2 Ir1 123.7(2) . . ?
C12 N2 C16 118.9(2) . . ?
C16 N2 Ir1 117.35(18) . . ?
C23 N3 Ir1 126.94(19) . . ?
C23 N3 C27 118.9(2) . . ?
C27 N3 Ir1 113.59(18) . . ?
N1 C1 H 119.1 . . ?
N1 C1 C2 121.8(3) . . ?
C2 C1 H 119.1 . . ?
C1 C2 HA 120.5 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 HA 120.5 . . ?
C2 C3 HB 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 HB 120.3 . . ?
C3 C4 HC 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 HC 120.0 . . ?
N1 C5 C4 120.0(3) . . ?
N1 C5 C6 114.3(2) . . ?
C4 C5 C6 125.7(3) . . ?
C7 C6 C5 123.0(3) . . ?
C7 C6 C11 121.8(3) . . ?
C11 C6 C5 115.2(3) . . ?
C6 C7 HD 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 HD 120.0 . . ?
C7 C8 HE 120.2 . . ?
C7 C8 C9 119.5(3) . . ?
C9 C8 HE 120.2 . . ?
C8 C9 HF 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 HF 120.0 . . ?
C9 C10 HG 118.9 . . ?
C9 C10 C11 122.2(3) . . ?
C11 C10 HG 118.9 . . ?
C6 C11 Ir1 114.17(19) . . ?
C10 C11 Ir1 129.3(2) . . ?
C10 C11 C6 116.4(3) . . ?
N2 C12 HH 118.8 . . ?
N2 C12 C13 122.5(3) . . ?
C13 C12 HH 118.8 . . ?
C12 C13 HI 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 HI 120.4 . . ?
C13 C14 HJ 120.8 . . ?
C13 C14 C15 118.4(3) . . ?
C15 C14 HJ 120.8 . . ?
C14 C15 HK 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 HK 120.0 . . ?
N2 C16 C15 121.0(2) . . ?
N2 C16 C17 116.7(2) . . ?
C15 C16 C17 122.3(3) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 C22 119.2(3) . . ?
C22 C17 C16 119.6(2) . . ?
C17 C18 HL 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 HL 120.2 . . ?
C18 C19 HM 119.7 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 HM 119.7 . . ?
C19 C20 HN 119.8 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 HN 119.8 . . ?
C20 C21 HO 120.4 . . ?
C20 C21 C22 119.1(3) . . ?
C22 C21 HO 120.4 . . ?
C17 C22 HP 119.5 . . ?
C21 C22 C17 121.0(3) . . ?
C21 C22 HP 119.5 . . ?
N3 C23 HQ 118.8 . . ?
N3 C23 C24 122.5(3) . . ?
C24 C23 HQ 118.8 . . ?
C23 C24 HR 120.6 . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 HR 120.6 . . ?
C24 C25 HS 120.4 . . ?
C24 C25 C26 119.2(3) . . ?
C26 C25 HS 120.4 . . ?
C25 C26 HT 120.2 . . ?
C25 C26 C27 119.6(3) . . ?
C27 C26 HT 120.2 . . ?
N3 C27 C26 120.9(3) . . ?
N3 C27 C28 113.6(2) . . ?
C26 C27 C28 125.5(3) . . ?
C29 C28 C27 122.9(3) . . ?
C29 C28 C33 120.2(3) . . ?
C33 C28 C27 116.9(2) . . ?
C28 C29 HU 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 HU 119.9 . . ?
C29 C30 HV 120.0 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 HV 120.0 . . ?
C30 C31 HW 119.8 . . ?
C30 C31 C32 120.5(3) . . ?
C32 C31 HW 119.8 . . ?
C31 C32 HX 119.5 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 HX 119.5 . . ?
C28 C33 Ir1 115.3(2) . . ?
C32 C33 Ir1 126.4(2) . . ?
C32 C33 C28 118.2(3) . . ?
N4 Ir2 N5 173.19(9) . . ?
N4 Ir2 N6 96.72(9) . . ?
N5 Ir2 N6 87.89(9) . . ?
C44 Ir2 N4 80.44(11) . . ?
C44 Ir2 N5 95.38(10) . . ?
C44 Ir2 N6 174.44(10) . . ?
C66 Ir2 N4 91.45(10) . . ?
C66 Ir2 N5 94.32(10) . . ?
C66 Ir2 N6 79.59(11) . . ?
C66 Ir2 C44 95.66(11) . . ?
C34 N4 Ir2 124.2(2) . . ?
C34 N4 C38 119.7(2) . . ?
C38 N4 Ir2 116.09(19) . . ?
C45 N5 Ir2 123.4(2) . . ?
C45 N5 C49 118.4(2) . . ?
C49 N5 Ir2 118.10(18) . . ?
C67 N6 Ir2 127.0(2) . . ?
C67 N6 C71 119.1(3) . . ?
C71 N6 Ir2 113.76(18) . . ?
N4 C34 H34 119.1 . . ?
N4 C34 C35 121.9(3) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(3) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
N4 C38 C37 119.9(3) . . ?
N4 C38 C39 113.9(3) . . ?
C37 C38 C39 126.2(3) . . ?
C40 C39 C38 122.8(3) . . ?
C40 C39 C44 121.6(3) . . ?
C44 C39 C38 115.6(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(3) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.9(3) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 Ir2 114.0(2) . . ?
C43 C44 Ir2 129.0(2) . . ?
C43 C44 C39 116.9(3) . . ?
N5 C45 H45 118.6 . . ?
N5 C45 C46 122.7(3) . . ?
C46 C45 H45 118.6 . . ?
C45 C46 H46 120.6 . . ?
C47 C46 C45 118.8(3) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(3) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.5(3) . . ?
C49 C48 H48 120.2 . . ?
N5 C49 C48 121.4(3) . . ?
N5 C49 C50 116.2(2) . . ?
C48 C49 C50 122.3(3) . . ?
C51 C50 C49 120.6(3) . . ?
C51 C50 C55 119.1(3) . . ?
C55 C50 C49 120.2(3) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.1(3) . . ?
C55 C54 H54 120.4 . . ?
C50 C55 H55 119.4 . . ?
C54 C55 C50 121.2(3) . . ?
C54 C55 H55 119.4 . . ?
C62 C61 C66 120.5(3) . . ?
C62 C61 C71 123.0(3) . . ?
C66 C61 C71 116.5(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(3) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.3(3) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 120.9(3) . . ?
C66 C65 H65 119.5 . . ?
C61 C66 Ir2 115.6(2) . . ?
C65 C66 Ir2 126.3(2) . . ?
C65 C66 C61 118.1(3) . . ?
N6 C67 H67 118.8 . . ?
N6 C67 C68 122.4(3) . . ?
C68 C67 H67 118.8 . . ?
C67 C68 H68 120.8 . . ?
C69 C68 C67 118.4(3) . . ?
C69 C68 H68 120.8 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.6(3) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.4(3) . . ?
C71 C70 H70 120.3 . . ?
N6 C71 C61 113.9(2) . . ?
N6 C71 C70 120.9(3) . . ?
C70 C71 C61 125.2(3) . . ?
Cl1 C60 HY 109.5 . . ?
Cl1 C60 HZ 109.5 . . ?
Cl2 C60 Cl1 110.5(3) . . ?
Cl2 C60 HY 109.5 . . ?
Cl2 C60 HZ 109.5 . . ?
HY C60 HZ 108.1 . . ?
O1 S1 O2 118.12(14) . . ?
O1 S1 N7 108.54(15) . . ?
O1 S1 C56 103.65(14) . . ?
O2 S1 N7 116.16(15) . . ?
O2 S1 C56 104.10(15) . . ?
N7 S1 C56 104.43(15) . . ?
O3 S2 O4 118.96(17) . . ?
O3 S2 N7 116.00(15) . . ?
O3 S2 C57 104.84(19) . . ?
O4 S2 N7 107.65(16) . . ?
O4 S2 C57 103.20(18) . . ?
N7 S2 C57 104.30(17) . . ?
S1 N7 S2 124.80(18) . . ?
F1 C56 S1 111.9(2) . . ?
F1 C56 F2 108.7(2) . . ?
F1 C56 F3 108.4(3) . . ?
F2 C56 S1 111.7(2) . . ?
F2 C56 F3 107.4(3) . . ?
F3 C56 S1 108.5(2) . . ?
F4 C57 S2 111.3(3) . . ?
F5 C57 S2 110.4(3) . . ?
F5 C57 F4 107.5(4) . . ?
F6 C57 S2 112.1(3) . . ?
F6 C57 F4 107.2(4) . . ?
F6 C57 F5 108.0(4) . . ?
O5 S3 O6 119.00(15) . . ?
O5 S3 N8 108.11(15) . . ?
O5 S3 C58 103.53(16) . . ?
O6 S3 N8 116.10(14) . . ?
O6 S3 C58 104.76(16) . . ?
N8 S3 C58 103.26(15) . . ?
O7 S4 N8 107.33(14) . . ?
O7 S4 C59 102.79(16) . . ?
O8 S4 O7 118.56(16) . . ?
O8 S4 N8 117.08(15) . . ?
O8 S4 C59 104.78(16) . . ?
N8 S4 C59 104.28(15) . . ?
S4 N8 S3 124.59(17) . . ?
F7 C58 S3 109.3(2) . . ?
F7 C58 F9 108.7(3) . . ?
F8 C58 S3 111.5(2) . . ?
F8 C58 F7 108.6(3) . . ?
F8 C58 F9 107.9(3) . . ?
F9 C58 S3 110.8(2) . . ?
F10 C59 S4 109.4(2) . . ?
F11 C59 S4 111.4(2) . . ?
F11 C59 F10 107.2(3) . . ?
F12 C59 S4 112.5(3) . . ?
F12 C59 F10 108.2(3) . . ?
F12 C59 F11 107.8(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 N1 C1 C2 174.2(2) . . . . ?
Ir1 N1 C5 C4 -177.4(2) . . . . ?
Ir1 N1 C5 C6 -0.1(3) . . . . ?
Ir1 N2 C12 C13 176.5(2) . . . . ?
Ir1 N2 C16 C15 -176.4(2) . . . . ?
Ir1 N2 C16 C17 3.2(3) . . . . ?
Ir1 N3 C23 C24 -167.9(2) . . . . ?
Ir1 N3 C27 C26 168.5(2) . . . . ?
Ir1 N3 C27 C28 -11.7(3) . . . . ?
N1 C1 C2 C3 2.0(5) . . . . ?
N1 C5 C6 C7 -176.5(3) . . . . ?
N1 C5 C6 C11 0.5(4) . . . . ?
N2 C12 C13 C14 -0.2(5) . . . . ?
N2 C16 C17 C18 140.6(3) . . . . ?
N2 C16 C17 C22 -35.6(4) . . . . ?
N3 C23 C24 C25 0.3(4) . . . . ?
N3 C27 C28 C29 -172.7(3) . . . . ?
N3 C27 C28 C33 6.0(3) . . . . ?
C1 N1 C5 C4 -2.8(4) . . . . ?
C1 N1 C5 C6 174.5(2) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 N1 3.4(4) . . . . ?
C3 C4 C5 C6 -173.6(3) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C4 C5 C6 C11 177.6(3) . . . . ?
C5 N1 C1 C2 0.1(4) . . . . ?
C5 C6 C7 C8 175.9(3) . . . . ?
C5 C6 C11 Ir1 -0.6(3) . . . . ?
C5 C6 C11 C10 -177.4(2) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C7 C6 C11 Ir1 176.3(2) . . . . ?
C7 C6 C11 C10 -0.4(4) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 Ir1 -175.0(2) . . . . ?
C9 C10 C11 C6 1.1(4) . . . . ?
C11 C6 C7 C8 -0.8(4) . . . . ?
C12 N2 C16 C15 1.7(4) . . . . ?
C12 N2 C16 C17 -178.7(2) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 N2 -0.5(4) . . . . ?
C14 C15 C16 C17 180.0(3) . . . . ?
C15 C16 C17 C18 -39.8(4) . . . . ?
C15 C16 C17 C22 144.0(3) . . . . ?
C16 N2 C12 C13 -1.4(4) . . . . ?
C16 C17 C18 C19 -176.1(3) . . . . ?
C16 C17 C22 C21 176.5(3) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C18 C17 C22 C21 0.2(4) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C17 0.2(5) . . . . ?
C22 C17 C18 C19 0.1(4) . . . . ?
C23 N3 C27 C26 -3.7(4) . . . . ?
C23 N3 C27 C28 176.2(2) . . . . ?
C23 C24 C25 C26 -2.9(4) . . . . ?
C24 C25 C26 C27 2.3(4) . . . . ?
C25 C26 C27 N3 1.0(4) . . . . ?
C25 C26 C27 C28 -178.8(3) . . . . ?
C26 C27 C28 C29 7.2(4) . . . . ?
C26 C27 C28 C33 -174.1(3) . . . . ?
C27 N3 C23 C24 3.1(4) . . . . ?
C27 C28 C29 C30 179.1(3) . . . . ?
C27 C28 C33 Ir1 3.2(3) . . . . ?
C27 C28 C33 C32 -178.4(2) . . . . ?
C28 C29 C30 C31 -0.6(5) . . . . ?
C29 C28 C33 Ir1 -178.0(2) . . . . ?
C29 C28 C33 C32 0.4(4) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C31 C32 C33 Ir1 177.2(2) . . . . ?
C31 C32 C33 C28 -1.0(4) . . . . ?
C33 C28 C29 C30 0.4(4) . . . . ?
Ir2 N4 C34 C35 175.8(2) . . . . ?
Ir2 N4 C38 C37 -178.7(2) . . . . ?
Ir2 N4 C38 C39 -0.9(3) . . . . ?
Ir2 N5 C45 C46 179.0(2) . . . . ?
Ir2 N5 C49 C48 -176.7(2) . . . . ?
Ir2 N5 C49 C50 4.7(3) . . . . ?
Ir2 N6 C67 C68 -173.8(2) . . . . ?
Ir2 N6 C71 C61 -8.0(3) . . . . ?
Ir2 N6 C71 C70 172.9(2) . . . . ?
N4 C34 C35 C36 2.3(5) . . . . ?
N4 C38 C39 C40 -175.8(3) . . . . ?
N4 C38 C39 C44 1.2(4) . . . . ?
N5 C45 C46 C47 -1.7(5) . . . . ?
N5 C49 C50 C51 142.0(3) . . . . ?
N5 C49 C50 C55 -34.1(4) . . . . ?
N6 C67 C68 C69 1.4(5) . . . . ?
C34 N4 C38 C37 -1.6(4) . . . . ?
C34 N4 C38 C39 176.1(3) . . . . ?
C34 C35 C36 C37 -1.0(5) . . . . ?
C35 C36 C37 C38 -1.5(5) . . . . ?
C36 C37 C38 N4 2.9(4) . . . . ?
C36 C37 C38 C39 -174.6(3) . . . . ?
C37 C38 C39 C40 1.8(5) . . . . ?
C37 C38 C39 C44 178.8(3) . . . . ?
C38 N4 C34 C35 -1.0(4) . . . . ?
C38 C39 C40 C41 176.8(3) . . . . ?
C38 C39 C44 Ir2 -1.0(3) . . . . ?
C38 C39 C44 C43 -178.2(3) . . . . ?
C39 C40 C41 C42 0.8(5) . . . . ?
C40 C39 C44 Ir2 176.1(2) . . . . ?
C40 C39 C44 C43 -1.1(4) . . . . ?
C40 C41 C42 C43 -0.2(5) . . . . ?
C41 C42 C43 C44 -1.1(5) . . . . ?
C42 C43 C44 Ir2 -175.1(2) . . . . ?
C42 C43 C44 C39 1.7(4) . . . . ?
C44 C39 C40 C41 -0.1(5) . . . . ?
C45 N5 C49 C48 2.6(4) . . . . ?
C45 N5 C49 C50 -176.0(3) . . . . ?
C45 C46 C47 C48 1.2(4) . . . . ?
C46 C47 C48 C49 1.1(4) . . . . ?
C47 C48 C49 N5 -3.1(4) . . . . ?
C47 C48 C49 C50 175.4(3) . . . . ?
C48 C49 C50 C51 -36.6(4) . . . . ?
C48 C49 C50 C55 147.3(3) . . . . ?
C49 N5 C45 C46 -0.2(4) . . . . ?
C49 C50 C51 C52 -175.7(3) . . . . ?
C49 C50 C55 C54 175.3(3) . . . . ?
C50 C51 C52 C53 0.2(6) . . . . ?
C51 C50 C55 C54 -0.8(5) . . . . ?
C51 C52 C53 C54 -0.3(6) . . . . ?
C52 C53 C54 C55 -0.1(6) . . . . ?
C53 C54 C55 C50 0.7(5) . . . . ?
C55 C50 C51 C52 0.4(5) . . . . ?
C61 C62 C63 C64 -0.1(5) . . . . ?
C62 C61 C66 Ir2 -177.5(2) . . . . ?
C62 C61 C66 C65 0.5(4) . . . . ?
C62 C61 C71 N6 -175.7(3) . . . . ?
C62 C61 C71 C70 3.4(4) . . . . ?
C62 C63 C64 C65 -0.7(5) . . . . ?
C63 C64 C65 C66 1.4(4) . . . . ?
C64 C65 C66 Ir2 176.5(2) . . . . ?
C64 C65 C66 C61 -1.2(4) . . . . ?
C66 C61 C62 C63 0.2(4) . . . . ?
C66 C61 C71 N6 3.4(4) . . . . ?
C66 C61 C71 C70 -177.5(3) . . . . ?
C67 N6 C71 C61 176.0(2) . . . . ?
C67 N6 C71 C70 -3.1(4) . . . . ?
C67 C68 C69 C70 -2.8(5) . . . . ?
C68 C69 C70 C71 1.4(5) . . . . ?
C69 C70 C71 N6 1.6(4) . . . . ?
C69 C70 C71 C61 -177.4(3) . . . . ?
C71 N6 C67 C68 1.6(4) . . . . ?
C71 C61 C62 C63 179.3(3) . . . . ?
C71 C61 C66 Ir2 3.3(3) . . . . ?
C71 C61 C66 C65 -178.7(2) . . . . ?
O1 S1 N7 S2 -160.2(2) . . . . ?
O1 S1 C56 F1 -67.0(2) . . . . ?
O1 S1 C56 F2 170.8(2) . . . . ?
O1 S1 C56 F3 52.6(3) . . . . ?
O2 S1 N7 S2 -24.3(3) . . . . ?
O2 S1 C56 F1 168.9(2) . . . . ?
O2 S1 C56 F2 46.7(2) . . . . ?
O2 S1 C56 F3 -71.6(2) . . . . ?
O3 S2 N7 S1 -31.3(3) . . . . ?
O3 S2 C57 F4 46.1(3) . . . . ?
O3 S2 C57 F5 -73.3(4) . . . . ?
O3 S2 C57 F6 166.2(3) . . . . ?
O4 S2 N7 S1 -167.3(2) . . . . ?
O4 S2 C57 F4 171.3(3) . . . . ?
O4 S2 C57 F5 51.9(4) . . . . ?
O4 S2 C57 F6 -68.6(3) . . . . ?
N7 S1 C56 F1 46.6(2) . . . . ?
N7 S1 C56 F2 -75.6(2) . . . . ?
N7 S1 C56 F3 166.2(2) . . . . ?
N7 S2 C57 F4 -76.3(3) . . . . ?
N7 S2 C57 F5 164.3(3) . . . . ?
N7 S2 C57 F6 43.8(4) . . . . ?
C56 S1 N7 S2 89.7(2) . . . . ?
C57 S2 N7 S1 83.5(3) . . . . ?
O5 S3 N8 S4 152.5(2) . . . . ?
O5 S3 C58 F7 -64.4(3) . . . . ?
O5 S3 C58 F8 175.5(2) . . . . ?
O5 S3 C58 F9 55.3(3) . . . . ?
O6 S3 N8 S4 15.8(3) . . . . ?
O6 S3 C58 F7 61.0(3) . . . . ?
O6 S3 C58 F8 -59.1(3) . . . . ?
O6 S3 C58 F9 -179.3(2) . . . . ?
O7 S4 N8 S3 170.9(2) . . . . ?
O7 S4 C59 F10 -51.3(3) . . . . ?
O7 S4 C59 F11 67.0(3) . . . . ?
O7 S4 C59 F12 -171.7(3) . . . . ?
O8 S4 N8 S3 34.7(3) . . . . ?
O8 S4 C59 F10 73.2(3) . . . . ?
O8 S4 C59 F11 -168.4(3) . . . . ?
O8 S4 C59 F12 -47.2(3) . . . . ?
N8 S3 C58 F7 -177.1(3) . . . . ?
N8 S3 C58 F8 62.9(3) . . . . ?
N8 S3 C58 F9 -57.4(3) . . . . ?
N8 S4 C59 F10 -163.2(3) . . . . ?
N8 S4 C59 F11 -44.9(3) . . . . ?
N8 S4 C59 F12 76.4(3) . . . . ?
C58 S3 N8 S4 -98.3(2) . . . . ?
C59 S4 N8 S3 -80.5(2) . . . . ?

_olex2_date_sample_data_collection 2021-04-26
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.093
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# 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_ag267_twin1_hklf5_sq
_database_code_depnum_ccdc_archive 'CCDC 2102439'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_PLAT084_ag267_twin1_hklf5_sq 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: The crystal quality was poor and weakly-diffracting,
          however, it represents the best possible data after
		  multiple recrystallization attempts.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H48 Ir N3'
_chemical_formula_sum            'C69 H48 Ir N3'
_chemical_formula_weight         1111.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69 H48 Ir N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.0800(5)
_cell_length_b                   18.3585(7)
_cell_length_c                   19.0127(7)
_cell_angle_alpha                68.335(3)
_cell_angle_beta                 85.431(3)
_cell_angle_gamma                64.368(3)
_cell_volume                     5263.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25613
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      74.3130
_cell_measurement_theta_min      2.4980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.255
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0333
0 1 1 0.0190
1 1 0 0.0770
-1 -1 0 0.0740
0 -1 0 0.0077
0 1 0 0.0030
2 0 1 0.0722
1 2 -2 0.0447

_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.011
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -0.6507 -1.0004 -0.0815 0.0067 -0.0316
0.0001 0.6507 1.0004 0.0815 -0.0067 0.0316
1.0008 0.8317 0.0022 0.0148 -0.0889 -0.0309
-1.0008 -0.8317 -0.0022 -0.0148 0.0889 0.0309
-0.0016 -1.0033 -0.0017 -0.0679 0.0108 0.0733
0.0016 1.0033 0.0017 0.0679 -0.0108 -0.0733
1.9984 0.3074 1.0013 -0.0247 -0.1629 0.1164
1.0039 1.5369 -1.9952 -0.0123 -0.0970 -0.2406

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26115
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.272
_diffrn_reflns_theta_min         2.512
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     63.00 109.00   0.50    2.50    --   59.51  32.00 -99.00   92
  2  ω     10.00  39.00   0.50    2.50    --   59.51 -32.00 101.00   58
  3  ω     74.00 120.00   0.50    2.50    --   70.39  32.00 -99.00   92
  4  ω     77.00 123.00   0.50   10.00    --   73.41  32.00 -99.00   92
  5  ω   -123.00 -77.00   0.50   10.00    --  -73.98 -32.00 101.00   92
  6  ω   -125.00 -79.00   0.50   10.00    --  -75.91 -32.00 101.00   92
  7  ω     84.00 130.00   0.50   10.00    --   80.28  32.00 -99.00   92
  8  ω    -24.00   2.00   0.50    2.50    --   -6.00 105.00-147.40   52
  9  ω     -3.00  26.00   0.50    2.50    --   10.00  98.00  60.00   58
 10  ω    -34.00  -5.00   0.50    2.50    --  -10.00 113.00  -4.95   58
 11  ω      4.00  33.00   0.50    2.50    --   14.00  94.00-116.87   58
 12  ω     10.00  41.00   0.50    2.50    --   18.00  91.00  21.63   62
 13  ω    -47.00 -11.00   0.50    2.50    --  -18.00 121.00  63.93   72
 14  ω     15.00  42.00   0.50    2.50    --   22.00  89.00 167.03   54
 15  ω     16.00  42.00   0.50    2.50    --   22.00  88.00  79.65   52
 16  ω     14.00  41.00   0.50    2.50    --   22.00  91.00-118.37   54
 17  ω     14.00  41.00   0.50    2.50    --   22.00  91.00 -32.90   54
 18  ω     32.00  68.00   0.50    2.50    --   30.00  75.00  66.90   72
 19  ω     32.00  68.00   0.50    2.50    --   30.00  75.00 133.04   72
 20  ω     33.00  69.00   0.50    2.50    --   30.00  74.00 -77.53   72
 21  ω     32.00  68.00   0.50    2.50    --   30.00  75.00 104.33   72
 22  ω     35.00  71.00   0.50    2.50    --   34.00  77.00 164.99   72
 23  ω     36.00  72.00   0.50    2.50    --   34.00  75.00-148.62   72
 24  ω     36.00  72.00   0.50    2.50    --   34.00  75.00  81.21   72
 25  ω     37.00  73.00   0.50    2.50    --   34.00  73.00  48.62   72
 26  ω     39.00  74.00   0.50    2.50    --   34.00  70.00 -98.18   70
 27  ω     36.00  72.00   0.50    2.50    --   34.00  76.00 -61.45   72
 28  ω     37.00  73.00   0.50    2.50    --   34.00  74.00   0.48   72
 29  ω     39.00  75.00   0.50    2.50    --   38.00  77.00-179.20   72
 30  ω     39.00  75.00   0.50    2.50    --   38.00  77.00 140.63   72
 31  ω     39.00  75.00   0.50    2.50    --   38.00  77.00   7.56   72
 32  ω     40.00  76.00   0.50    2.50    --   38.00  75.00 -38.36   72
 33  ω     40.00  76.00   0.50    2.50    --   38.00  75.00  94.32   72
 34  ω     47.00  82.00   0.50    2.50    --   42.00  70.00  54.76   70
 35  ω     47.00  82.00   0.50    2.50    --   42.00  71.00  38.38   70
 36  ω     45.00  81.00   0.50    2.50    --   42.00  74.00-116.72   72
 37  ω     44.00  80.00   0.50    2.50    --   42.00  75.00 -82.40   72
 38  ω     44.00  80.00   0.50    2.50    --   42.00  75.00-136.08   72
 39  ω     48.00  84.00   0.50    2.50    --   46.00  76.00 102.98   72
 40  ω     53.00  88.00   0.50    2.50    --   46.00  64.00-169.32   70
 41  ω     50.00  85.00   0.50    2.50    --   46.00  72.00 138.78   70
 42  ω     51.00  86.00   0.50    2.50    --   46.00  71.00-108.35   70
 43  ω    -88.00 -52.00   0.50    2.50    --  -50.00 -75.00 -52.38   72
 44  ω     55.00  90.00   0.50    2.50    --   50.00  71.00 -13.23   70
 45  ω     53.00  89.00   0.50    2.50    --   50.00  73.00 -54.19   72
 46  ω     55.00  90.00   0.50    2.50    --   50.00  70.00 -96.76   70
 47  ω    -88.00 -52.00   0.50    2.50    --  -50.00 -75.00  -4.51   72
 48  ω     53.00  89.00   0.50    2.50    --   50.00  74.00  74.73   72
 49  ω     55.00  90.00   0.50    2.50    --   50.00  70.00  63.28   70
 50  ω     55.00  91.00   0.50    2.50    --   50.00  69.00 152.74   72
 51  ω     51.00  87.00   0.50    2.50    --   50.00  77.00-141.11   72
 52  ω     54.00  89.00   0.50    2.50    --   50.00  72.00   0.69   70
 53  ω     55.00  90.00   0.50    2.50    --   50.00  71.00-165.46   70
 54  ω     61.00  96.00   0.50    2.50    --   54.00  64.00-118.52   70
 55  ω     58.00  93.00   0.50    2.50    --   54.00  72.00 108.67   70
 56  ω     58.00  93.00   0.50    2.50    --   54.00  72.00 101.12   70
 57  ω     59.00  84.00   0.50    2.50    --   54.00  70.00  57.14   50
 58  ω     59.00  84.00   0.50    2.50    --   54.00  71.00 -68.04   50
 59  ω     57.00  82.00   0.50    2.50    --   54.00  73.00  27.29   50
 60  ω     59.00  84.00   0.50    2.50    --   54.00  70.00  75.14   50
 61  ω     58.00  83.00   0.50    2.50    --   54.00  72.00 115.83   50
 62  ω     63.00  88.00   0.50    2.50    --   58.00  69.00-148.62   50
 63  ω     61.00  86.00   0.50    2.50    --   58.00  73.00 -42.68   50
 64  ω    -89.00 -63.00   0.50    2.50    --  -58.00 -70.00 168.13   52
 65  ω     62.00  87.00   0.50    2.50    --   58.00  72.00 -61.58   50
 66  ω     11.00  36.00   0.50    2.50    --   59.51 -30.00  30.00   50
 67  ω     20.00  45.00   0.50    2.50    --   59.51 -95.00 -60.00   50
 68  ω     10.00  35.00   0.50    2.50    --   59.51 -30.00   0.00   50
 69  ω     22.00  51.00   0.50    2.50    --   59.51 -95.00-120.00   58
 70  ω     11.00  37.00   0.50    2.50    --   59.51 -30.00  60.00   52
 71  ω     11.00  36.00   0.50    2.50    --   59.51 -30.00 150.00   50
 72  ω     24.00  59.00   0.50    2.50    --   59.51 -95.00-180.00   70
 73  ω     10.00  35.00   0.50    2.50    --   59.51 -30.00-180.00   50
 74  ω     10.00  36.00   0.50    2.50    --   59.51 -30.00 -60.00   52
 75  ω     10.00  35.00   0.50    2.50    --   59.51 -30.00 -30.00   50
 76  ω     65.00  92.00   0.50    2.50    --   62.00  73.00  -1.11   54
 77  ω     67.00  92.00   0.50    2.50    --   62.00  70.00 -98.07   50
 78  ω     67.00  92.00   0.50    2.50    --   62.00  71.00 -79.14   50
 79  ω     67.00  92.00   0.50    2.50    --   62.00  71.00  81.14   50
 80  ω     67.00  96.00   0.50    2.50    --   62.00  70.00-170.64   58
 81  ω     67.00  92.00   0.50    2.50    --   62.00  71.00 131.67   50
 82  ω     67.00  92.00   0.50    2.50    --   62.00  70.00 -85.37   50
 83  ω     67.00  92.00   0.50    2.50    --   62.00  71.00  42.31   50
 84  ω    -97.00 -71.00   0.50    2.50    --  -66.00 -68.00-144.76   52
 85  ω     69.00  99.00   0.50    2.50    --   66.00  75.00-127.47   60
 86  ω     70.00  95.00   0.50    2.50    --   66.00  72.00  20.50   50
 87  ω     69.00  95.00   0.50    2.50    --   66.00  74.00 -21.68   52
 88  ω     69.00 102.00   0.50    2.50    --   66.00  75.00 -48.04   66
 89  ω    -98.00 -69.00   0.50    2.50    --  -66.00 -73.00 156.20   58
 90  ω    -99.00 -73.00   0.50    2.50    --  -66.00 -59.00  71.55   52
 91  ω     70.00  97.00   0.50    2.50    --   66.00  72.00  49.61   54
 92  ω   -100.00 -73.00   0.50    2.50    --  -70.00 -73.00  64.68   54
 93  ω   -104.00 -75.00   0.50    2.50    --  -70.00 -70.00 108.55   58
 94  ω   -103.00 -75.00   0.50    2.50    --  -70.00 -73.00  11.07   56
 95  ω   -102.00 -72.00   0.50    2.50    --  -70.00 -75.00 147.38   60
 96  ω    -99.00 -73.00   0.50    2.50    --  -70.00 -73.00 -83.48   52
 97  ω   -108.00 -74.00   0.50    2.50    --  -70.00 -71.00 137.35   68
 98  ω     34.00  83.00   0.50   10.00    --   73.41 -95.00 120.00   98
 99  ω     35.00  64.00   0.50   10.00    --   73.41 -95.00  60.00   58
100  ω     28.00  74.00   0.50   10.00    --   73.41-125.00-120.00   92
101  ω     34.00  67.00   0.50   10.00    --   73.41 -95.00  90.00   66
102  ω     34.00  80.00   0.50   10.00    --   73.41 -95.00-180.00   92
103  ω     28.00 104.00   0.50   10.00    --   73.41-125.00 -60.00  152
104  ω   -118.00 -86.00   0.50   10.00    --  -73.98-125.00  30.00   64
105  ω   -120.00 -93.00   0.50   10.00    --  -73.98-125.00-180.00   54
106  ω   -117.00 -91.00   0.50   10.00    --  -73.98-125.00-120.00   52
107  ω   -103.00 -34.00   0.50   10.00    --  -73.98 125.00 -30.00  138
108  ω   -108.00 -78.00   0.50   10.00    --  -74.00 -73.00-151.01   60
109  ω   -111.00 -81.00   0.50   10.00    --  -74.00 -62.00  76.59   60
110  ω   -110.00 -77.00   0.50   10.00    --  -74.00 -73.00  60.15   66
111  ω   -110.00 -77.00   0.50   10.00    --  -74.00 -74.00  -0.42   66
112  ω     86.00 112.00   0.50   10.00    --   75.33  73.00-127.85   52
113  ω     85.00 111.00   0.50   10.00    --   75.33  71.00-104.64   52
114  ω     77.00 110.00   0.50   10.00    --   75.33  77.00 -78.44   66
115  ω   -122.00 -82.00   0.50   10.00    --  -75.91-125.00 -90.00   80
116  ω   -122.00 -97.00   0.50   10.00    --  -75.91-125.00 -30.00   50
117  ω   -121.00 -84.00   0.50   10.00    --  -75.91-125.00   0.00   74
118  ω   -119.00 -86.00   0.50   10.00    --  -75.91-125.00 150.00   66
119  ω   -119.00 -64.00   0.50   10.00    --  -75.91 -15.00   0.00  110
120  ω    -77.00 -44.00   0.50   10.00    --  -75.91 125.00 -90.00   66
121  ω   -115.00 -82.00   0.50   10.00    --  -78.00 -71.00 164.06   66
122  ω   -108.00 -80.00   0.50   10.00    --  -78.77 -76.00 130.22   56
123  ω   -112.00 -81.00   0.50   10.00    --  -78.77 -77.00-160.32   62
124  ω     82.00 113.00   0.50   10.00    --   80.28 125.00 -30.00   62
125  ω     79.00 126.00   0.50   10.00    --   80.28 125.00 -60.00   94
126  ω     42.00 111.00   0.50   10.00    --   80.28-125.00 120.00  138
127  ω     41.00 108.00   0.50   10.00    --   80.28-125.00 -30.00  134
128  ω     90.00 119.00   0.50   10.00    --   80.28 125.00  90.00   58
129  ω     37.00 111.00   0.50   10.00    --   80.28-125.00 -90.00  148
130  ω     97.00 124.00   0.50   10.00    --   80.28 125.00-150.00   54
131  ω     86.00 117.00   0.50   10.00    --   80.28 125.00-120.00   62
132  ω     79.00 109.00   0.50   10.00    --   80.28-125.00-180.00   60
133  ω     41.00  72.00   0.50   10.00    --   80.28-125.00-180.00   62
134  ω     37.00 111.00   0.50   10.00    --   80.28-125.00  30.00  148
135  ω     89.00 121.00   0.50   10.00    --   80.28 125.00  30.00   64
136  ω     94.00 120.00   0.50   10.00    --   80.28 125.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0415332000
_diffrn_orient_matrix_UB_12      0.0676816000
_diffrn_orient_matrix_UB_13      0.0373976000
_diffrn_orient_matrix_UB_21      -0.0799950000
_diffrn_orient_matrix_UB_22      -0.0106491000
_diffrn_orient_matrix_UB_23      0.0001892000
_diffrn_orient_matrix_UB_31      0.0298331000
_diffrn_orient_matrix_UB_32      -0.0732391000
_diffrn_orient_matrix_UB_33      0.0792021000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15824
_reflns_number_total             26115
_reflns_special_details          
;
 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       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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, 2015)'
_refine_diff_density_max         5.309
_refine_diff_density_min         -2.857
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.402
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         26115
_refine_ls_number_restraints     2270
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1321
_refine_ls_restrained_S_all      1.352
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3576
_refine_ls_wR_factor_ref         0.3936
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.414(2)
 0.586(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C38-C41
 1.5 with sigma of 0.01
 C133-C130
 1.5 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Aromatic/amide H refined with riding coordinates:
 C4(H), C3(HA), C2(HB), C1(HC), C50(HD), C49(HE), C48(HF), C47(HG), C10(HH),
 C11(HI), C8(HJ), C17(HK), C16(HL), C14(HM), C13(HN), C23(HO), C22(HP), C21(HQ),
  C20(HR), C19(HS), C26(HT), C27(HU), C24(HV), C25(HW), C31(HX), C34(HY),
 C33(HZ), C37(H1), C36(H2), C40(H3), C39(H4), C44(H5), C43(H6), C42(H7),
 C46(H8), C45(H9), C56(H10), C57(H11), C54(H12), C63(H13), C62(H14), C60(H15),
 C59(H16), C69(H17), C68(H18), C67(H19), C66(H20), C65(H21), C73(H73), C72(H72),
  C71(H71), C70(H70), C93(H93), C94(H94), C95(H95), C96(H96), C119(H119),
 C118(H118), C117(H117), C116(H116), C77(H77), C79(H79), C80(H80), C86(H86),
 C85(H85), C83(H83), C82(H82), C92(H92), C91(H91), C90(H90), C89(H89), C88(H88),
  C103(H103), C102(H102), C100(H100), C105(H105), C106(H106), C108(H108),
 C109(H109), C111(H111), C112(H112), C113(H113), C114(H114), C115(H115),
 C125(H125), C126(H126), C123(H123), C131(H131), C132(H132), C128(H128),
 C129(H129), C134(H134), C135(H135), C136(H136), C137(H137), C138(H138)
6.b Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), N3(C51,C50,C49,C48,C47), C9(C10,C11,C6,C7,C8), C12(C17,
 C16,C15,C14,C13), C18(C23,C22,C21,C20,C19), C26(C27,C28,N2,C24,C25), C32(C31,
 C30,C29,C34,C33), C38(C37,C36,C35,C40,C39), C44(C43,C42,C41,C46,C45), C55(C56,
 C57,C52,C53,C54), C58(C63,C62,C61,C60,C59), C64(C69,C68,C67,C66,C65), N4(C74,
 C73,C72,C71,C70), N5(C93,C94,C95,C96,C97), N6(C120,C119,C118,C117,C116),
 C75(C76,C77,C78,C79,C80), C81(C86,C85,C84,C83,C82), C87(C92,C91,C90,C89,C88),
 C98(C103,C102,C101,C100,C99), C104(C105,C106,C107,C108,C109), C110(C111,C112,
 C113,C114,C115), C124(C125,C126,C121,C122,C123), C130(C131,C132,C127,C128,
 C129), C133(C134,C135,C136,C137,C138)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.90977(5) 0.73157(5) 0.66167(4) 0.0785(3) Uani 1 1 d . . . . .
N1 N 1.0020(6) 0.7137(8) 0.7309(6) 0.0974(15) Uani 1 1 d G U . . .
C5 C 1.0244(7) 0.6452(7) 0.8010(6) 0.0979(14) Uani 1 1 d G U . . .
C4 C 1.0857(8) 0.6313(7) 0.8508(5) 0.0987(15) Uani 1 1 d G U . . .
H H 1.100927 0.584502 0.898751 0.118 Uiso 1 1 calc R U . . .
C3 C 1.1246(6) 0.6859(8) 0.8304(6) 0.0993(15) Uani 1 1 d G U . . .
HA H 1.166500 0.676449 0.864383 0.119 Uiso 1 1 calc R U . . .
C2 C 1.1023(7) 0.7545(8) 0.7602(6) 0.0988(15) Uani 1 1 d G U . . .
HB H 1.128891 0.791780 0.746265 0.119 Uiso 1 1 calc R U . . .
C1 C 1.0410(8) 0.7683(7) 0.7105(5) 0.0980(15) Uani 1 1 d G U . . .
HC H 1.025709 0.815166 0.662514 0.118 Uiso 1 1 calc R U . . .
N3 N 0.8229(7) 0.8351(7) 0.6943(7) 0.1073(16) Uani 1 1 d G U . . .
C51 C 0.8088(8) 0.9189(8) 0.6456(6) 0.1079(15) Uani 1 1 d G U . . .
C50 C 0.7511(9) 0.9903(6) 0.6605(7) 0.1085(16) Uani 1 1 d G U . . .
HD H 0.741401 1.047550 0.627273 0.130 Uiso 1 1 calc R U . . .
C49 C 0.7075(7) 0.9780(7) 0.7240(8) 0.1087(17) Uani 1 1 d G U . . .
HE H 0.667985 1.026833 0.734201 0.130 Uiso 1 1 calc R U . . .
C48 C 0.7216(8) 0.8943(8) 0.7727(6) 0.1083(17) Uani 1 1 d G U . . .
HF H 0.691778 0.885858 0.816088 0.130 Uiso 1 1 calc R U . . .
C47 C 0.7793(8) 0.8228(6) 0.7578(7) 0.1077(17) Uani 1 1 d G U . . .
HG H 0.788987 0.765598 0.791047 0.129 Uiso 1 1 calc R U . . .
C9 C 0.8708(7) 0.5173(8) 0.8418(7) 0.1000(13) Uani 1 1 d G U . . .
C10 C 0.9347(8) 0.4884(7) 0.8959(5) 0.0998(14) Uani 1 1 d G U . . .
HH H 0.943113 0.440597 0.942160 0.120 Uiso 1 1 calc R U . . .
C11 C 0.9863(6) 0.5295(8) 0.8825(6) 0.0991(14) Uani 1 1 d G U . . .
HI H 1.029906 0.509803 0.919537 0.119 Uiso 1 1 calc R U . . .
C6 C 0.9740(7) 0.5995(8) 0.8149(7) 0.0983(13) Uani 1 1 d G U . . .
C7 C 0.9101(8) 0.6284(7) 0.7607(5) 0.0982(14) Uani 1 1 d G U . . .
C8 C 0.8585(7) 0.5873(8) 0.7741(6) 0.0987(14) Uani 1 1 d G U . . .
HJ H 0.814907 0.607034 0.737088 0.118 Uiso 1 1 calc R U . . .
C12 C 0.8137(7) 0.4760(8) 0.8549(7) 0.1018(14) Uani 1 1 d G U . . .
C17 C 0.7296(8) 0.5252(6) 0.8334(7) 0.1026(15) Uani 1 1 d G U . . .
HK H 0.708120 0.586133 0.805478 0.123 Uiso 1 1 calc R U . . .
C16 C 0.6769(6) 0.4852(8) 0.8527(7) 0.1041(15) Uani 1 1 d G U . . .
HL H 0.619425 0.518785 0.837986 0.125 Uiso 1 1 calc R U . . .
C15 C 0.7083(7) 0.3960(8) 0.8935(7) 0.1061(14) Uani 1 1 d G U . . .
C14 C 0.7924(8) 0.3469(6) 0.9150(7) 0.1051(15) Uani 1 1 d G U . . .
HM H 0.813811 0.285946 0.942925 0.126 Uiso 1 1 calc R U . . .
C13 C 0.8450(6) 0.3869(8) 0.8957(7) 0.1035(15) Uani 1 1 d G U . . .
HN H 0.902508 0.353293 0.910418 0.124 Uiso 1 1 calc R U . . .
C18 C 0.6456(8) 0.3562(9) 0.9088(8) 0.1094(15) Uani 1 1 d G U . . .
C23 C 0.5768(8) 0.3896(7) 0.8586(6) 0.1108(17) Uani 1 1 d G U . . .
HO H 0.566631 0.438818 0.813091 0.133 Uiso 1 1 calc R U . . .
C22 C 0.5230(7) 0.3511(9) 0.8749(7) 0.1118(17) Uani 1 1 d G U . . .
HP H 0.475928 0.373927 0.840613 0.134 Uiso 1 1 calc R U . . .
C21 C 0.5379(8) 0.2791(9) 0.9415(8) 0.1122(18) Uani 1 1 d G U . . .
HQ H 0.501053 0.252757 0.952692 0.135 Uiso 1 1 calc R U . . .
C20 C 0.6067(8) 0.2457(7) 0.9917(6) 0.1123(17) Uani 1 1 d G U . . .
HR H 0.616881 0.196477 1.037251 0.135 Uiso 1 1 calc R U . . .
C19 C 0.6606(7) 0.2842(9) 0.9754(7) 0.1113(17) Uani 1 1 d G U . . .
HS H 0.707585 0.261367 1.009730 0.134 Uiso 1 1 calc R U . . .
C26 C 0.7160(6) 0.7401(8) 0.4944(6) 0.0947(15) Uani 1 1 d G U . . .
HT H 0.679491 0.741628 0.460062 0.114 Uiso 1 1 calc R U . . .
C27 C 0.8007(7) 0.6959(7) 0.4939(6) 0.0940(14) Uani 1 1 d G U . . .
HU H 0.822081 0.667116 0.459274 0.113 Uiso 1 1 calc R U . . .
C28 C 0.8541(5) 0.6937(7) 0.5442(6) 0.0930(13) Uani 1 1 d G U . . .
N2 N 0.8228(6) 0.7357(7) 0.5949(5) 0.0932(14) Uani 1 1 d G U . . .
C24 C 0.7381(6) 0.7800(7) 0.5954(6) 0.0942(15) Uani 1 1 d G U . . .
HV H 0.716700 0.808754 0.630092 0.113 Uiso 1 1 calc R U . . .
C25 C 0.6847(5) 0.7822(7) 0.5452(6) 0.0946(15) Uani 1 1 d G U . . .
HW H 0.626799 0.812449 0.545473 0.113 Uiso 1 1 calc R U . . .
C32 C 1.1143(5) 0.5508(7) 0.5804(6) 0.0928(13) Uani 1 1 d G U . . .
C31 C 1.0720(6) 0.5978(8) 0.6254(5) 0.0918(14) Uani 1 1 d G U . . .
HX H 1.101270 0.597840 0.664746 0.110 Uiso 1 1 calc R U . . .
C30 C 0.9867(6) 0.6448(7) 0.6129(6) 0.0915(13) Uani 1 1 d G U . . .
C29 C 0.9439(5) 0.6448(7) 0.5554(6) 0.0920(13) Uani 1 1 d G U . . .
C34 C 0.9862(6) 0.5978(8) 0.5104(5) 0.0924(14) Uani 1 1 d G U . . .
HY H 0.956933 0.597821 0.471068 0.111 Uiso 1 1 calc R U . . .
C33 C 1.0715(6) 0.5508(7) 0.5229(6) 0.0923(14) Uani 1 1 d G U . . .
HZ H 1.100415 0.518727 0.492133 0.111 Uiso 1 1 calc R U . . .
C38 C 1.3758(5) 0.3869(7) 0.6244(7) 0.0993(14) Uani 1 1 d DG U . . .
C37 C 1.3358(6) 0.4208(8) 0.5523(6) 0.0976(14) Uani 1 1 d G U . . .
H1 H 1.366121 0.407588 0.511914 0.117 Uiso 1 1 calc R U . . .
C36 C 1.2515(6) 0.4740(7) 0.5391(5) 0.0960(14) Uani 1 1 d G U . . .
H2 H 1.224206 0.497182 0.489756 0.115 Uiso 1 1 calc R U . . .
C35 C 1.2072(4) 0.4934(7) 0.5981(7) 0.0951(13) Uani 1 1 d G U . . .
C40 C 1.2472(6) 0.4595(8) 0.6703(6) 0.0968(14) Uani 1 1 d G U . . .
H3 H 1.216949 0.472729 0.710641 0.116 Uiso 1 1 calc R U . . .
C39 C 1.3315(6) 0.4063(7) 0.6835(5) 0.0982(14) Uani 1 1 d G U . . .
H4 H 1.358864 0.383135 0.732800 0.118 Uiso 1 1 calc R U . . .
C44 C 1.6381(5) 0.2244(7) 0.6678(7) 0.1060(17) Uani 1 1 d G U . . .
H5 H 1.695731 0.188087 0.677127 0.127 Uiso 1 1 calc R U . . .
C43 C 1.6024(7) 0.2765(8) 0.5937(6) 0.1054(16) Uani 1 1 d G U . . .
H6 H 1.635543 0.275785 0.552407 0.126 Uiso 1 1 calc R U . . .
C42 C 1.5180(7) 0.3296(7) 0.5800(5) 0.1043(16) Uani 1 1 d G U . . .
H7 H 1.493598 0.365165 0.529409 0.125 Uiso 1 1 calc R U . . .
C41 C 1.4695(5) 0.3306(7) 0.6405(7) 0.1027(14) Uani 1 1 d DG U . . .
C46 C 1.5052(6) 0.2785(8) 0.7146(6) 0.1050(16) Uani 1 1 d G U . . .
H8 H 1.472025 0.279152 0.755850 0.126 Uiso 1 1 calc R U . . .
C45 C 1.5895(7) 0.2254(8) 0.7282(5) 0.1061(16) Uani 1 1 d G U . . .
H9 H 1.613970 0.189770 0.778850 0.127 Uiso 1 1 calc R U . . .
C55 C 0.9606(8) 0.9209(9) 0.4643(7) 0.1081(14) Uani 1 1 d G U . . .
C56 C 0.9128(8) 0.9978(7) 0.4758(7) 0.1082(15) Uani 1 1 d G U . . .
H10 H 0.913815 1.050734 0.442619 0.130 Uiso 1 1 calc R U . . .
C57 C 0.8635(8) 0.9974(7) 0.5357(8) 0.1083(15) Uani 1 1 d G U . . .
H11 H 0.830853 1.049955 0.543597 0.130 Uiso 1 1 calc R U . . .
C52 C 0.8621(8) 0.9199(9) 0.5842(7) 0.1078(15) Uani 1 1 d G U . . .
C53 C 0.9099(9) 0.8430(7) 0.5728(7) 0.1071(15) Uani 1 1 d G U . . .
C54 C 0.9592(8) 0.8434(7) 0.5128(8) 0.1072(15) Uani 1 1 d G U . . .
H12 H 0.991837 0.790847 0.504925 0.129 Uiso 1 1 calc R U . . .
C58 C 1.0107(8) 0.9262(9) 0.3984(6) 0.1092(14) Uani 1 1 d G U . . .
C63 C 1.0697(8) 0.8490(7) 0.3933(6) 0.1099(15) Uani 1 1 d G U . . .
H13 H 1.078249 0.794804 0.432105 0.132 Uiso 1 1 calc R U . . .
C62 C 1.1161(7) 0.8513(7) 0.3313(8) 0.1107(16) Uani 1 1 d G U . . .
H14 H 1.156421 0.798548 0.327748 0.133 Uiso 1 1 calc R U . . .
C61 C 1.1035(8) 0.9306(9) 0.2745(6) 0.1112(15) Uani 1 1 d G U . . .
C60 C 1.0445(8) 1.0078(7) 0.2796(6) 0.1105(16) Uani 1 1 d G U . . .
H15 H 1.035954 1.062013 0.240795 0.133 Uiso 1 1 calc R U . . .
C59 C 0.9981(7) 1.0055(7) 0.3416(8) 0.1098(15) Uani 1 1 d G U . . .
H16 H 0.957780 1.058270 0.345151 0.132 Uiso 1 1 calc R U . . .
C64 C 1.1512(9) 0.9317(9) 0.2053(7) 0.1128(16) Uani 1 1 d G U . . .
C69 C 1.1830(9) 0.8609(8) 0.1827(8) 0.1135(17) Uani 1 1 d G U . . .
H17 H 1.170413 0.812876 0.207719 0.136 Uiso 1 1 calc R U . . .
C68 C 1.2333(9) 0.8604(8) 0.1234(8) 0.1144(18) Uani 1 1 d G U . . .
H18 H 1.255012 0.812024 0.107970 0.137 Uiso 1 1 calc R U . . .
C67 C 1.2517(9) 0.9307(9) 0.0868(7) 0.1147(18) Uani 1 1 d G U . . .
H19 H 1.286028 0.930343 0.046344 0.138 Uiso 1 1 calc R U . . .
C66 C 1.2199(9) 1.0015(8) 0.1095(8) 0.1143(18) Uani 1 1 d G U . . .
H20 H 1.232446 1.049513 0.084467 0.137 Uiso 1 1 calc R U . . .
C65 C 1.1696(9) 1.0020(8) 0.1687(8) 0.1138(17) Uani 1 1 d G U . . .
H21 H 1.147846 1.050366 0.184216 0.137 Uiso 1 1 calc R U . . .
Ir2 Ir 0.40256(5) 0.73538(5) 0.68262(4) 0.0837(3) Uani 1 1 d . . . . .
N4 N 0.4827(6) 0.7407(8) 0.7465(6) 0.1051(15) Uani 1 1 d G U . . .
C74 C 0.4903(7) 0.6963(8) 0.8246(6) 0.1051(14) Uani 1 1 d G U . . .
C73 C 0.5444(8) 0.6977(8) 0.8715(5) 0.1057(15) Uani 1 1 d G U . . .
H73 H 0.549660 0.667305 0.924952 0.127 Uiso 1 1 calc R U . . .
C72 C 0.5909(7) 0.7436(9) 0.8403(6) 0.1061(16) Uani 1 1 d G U . . .
H72 H 0.627923 0.744534 0.872377 0.127 Uiso 1 1 calc R U . . .
C71 C 0.5833(7) 0.7880(8) 0.7622(6) 0.1061(16) Uani 1 1 d G U . . .
H71 H 0.615063 0.819371 0.740837 0.127 Uiso 1 1 calc R U . . .
C70 C 0.5292(8) 0.7866(8) 0.7153(5) 0.1057(16) Uani 1 1 d G U . . .
H70 H 0.523941 0.816978 0.661871 0.127 Uiso 1 1 calc R U . . .
N5 N 0.3255(7) 0.7186(8) 0.6264(6) 0.0977(15) Uani 1 1 d G U . . .
C93 C 0.2419(7) 0.7738(7) 0.6079(7) 0.0982(15) Uani 1 1 d G U . . .
H93 H 0.218286 0.824328 0.620375 0.118 Uiso 1 1 calc R U . . .
C94 C 0.1929(5) 0.7551(7) 0.5711(7) 0.0986(16) Uani 1 1 d G U . . .
H94 H 0.135738 0.792833 0.558476 0.118 Uiso 1 1 calc R U . . .
C95 C 0.2275(7) 0.6812(8) 0.5529(6) 0.0983(15) Uani 1 1 d G U . . .
H95 H 0.193938 0.668379 0.527765 0.118 Uiso 1 1 calc R U . . .
C96 C 0.3111(7) 0.6259(7) 0.5714(7) 0.0977(15) Uani 1 1 d G U . . .
H96 H 0.334686 0.575417 0.558953 0.117 Uiso 1 1 calc R U . . .
C97 C 0.3601(5) 0.6447(7) 0.6082(7) 0.0974(14) Uani 1 1 d G U . . .
N6 N 0.3092(8) 0.8457(8) 0.7014(10) 0.1304(18) Uani 1 1 d G U . . .
C120 C 0.2902(9) 0.9257(11) 0.6429(8) 0.1315(18) Uani 1 1 d G U . . .
C119 C 0.2267(10) 1.0008(8) 0.6477(8) 0.1315(19) Uani 1 1 d G U . . .
H119 H 0.213748 1.055487 0.607681 0.158 Uiso 1 1 calc R U . . .
C118 C 0.1823(8) 0.9958(8) 0.7110(10) 0.1312(19) Uani 1 1 d G U . . .
H118 H 0.138881 1.047079 0.714267 0.157 Uiso 1 1 calc R U . . .
C117 C 0.2013(9) 0.9157(11) 0.7695(8) 0.1305(19) Uani 1 1 d G U . . .
H117 H 0.170856 0.912319 0.812752 0.157 Uiso 1 1 calc R U . . .
C116 C 0.2647(10) 0.8407(8) 0.7647(8) 0.1300(19) Uani 1 1 d G U . . .
H116 H 0.277699 0.785967 0.804651 0.156 Uiso 1 1 calc R U . . .
C75 C 0.4423(8) 0.6483(8) 0.8462(7) 0.1050(14) Uani 1 1 d G U . . .
C76 C 0.3996(9) 0.6475(8) 0.7890(5) 0.1051(15) Uani 1 1 d G U . . .
C77 C 0.3541(8) 0.5995(9) 0.8076(6) 0.1054(15) Uani 1 1 d G U . . .
H77 H 0.324946 0.598909 0.768503 0.127 Uiso 1 1 calc R U . . .
C78 C 0.3513(8) 0.5522(8) 0.8833(7) 0.1063(14) Uani 1 1 d G U . . .
C79 C 0.3940(8) 0.5530(8) 0.9405(5) 0.1063(15) Uani 1 1 d G U . . .
H79 H 0.392071 0.520640 0.992195 0.128 Uiso 1 1 calc R U . . .
C80 C 0.4395(7) 0.6010(9) 0.9219(6) 0.1056(15) Uani 1 1 d G U . . .
H80 H 0.468644 0.601592 0.960978 0.127 Uiso 1 1 calc R U . . .
C81 C 0.3060(7) 0.4924(8) 0.9066(7) 0.1075(14) Uani 1 1 d G U . . .
C86 C 0.2973(8) 0.4556(9) 0.8574(5) 0.1081(15) Uani 1 1 d G U . . .
H86 H 0.319807 0.466196 0.809794 0.130 Uiso 1 1 calc R U . . .
C85 C 0.2559(8) 0.4034(8) 0.8780(6) 0.1092(15) Uani 1 1 d G U . . .
H85 H 0.249952 0.378346 0.844360 0.131 Uiso 1 1 calc R U . . .
C84 C 0.2230(7) 0.3880(8) 0.9476(7) 0.1106(15) Uani 1 1 d G U . . .
C83 C 0.2316(8) 0.4247(8) 0.9968(5) 0.1098(15) Uani 1 1 d G U . . .
H83 H 0.209161 0.414149 1.044440 0.132 Uiso 1 1 calc R U . . .
C82 C 0.2731(8) 0.4769(8) 0.9763(6) 0.1087(15) Uani 1 1 d G U . . .
H82 H 0.279016 0.501998 1.009876 0.130 Uiso 1 1 calc R U . . .
C87 C 0.1713(8) 0.3369(8) 0.9670(7) 0.1136(15) Uani 1 1 d G U . . .
C92 C 0.1483(8) 0.3150(9) 0.9125(5) 0.1148(17) Uani 1 1 d G U . . .
H92 H 0.163474 0.333089 0.862208 0.138 Uiso 1 1 calc R U . . .
C91 C 0.1031(8) 0.2666(9) 0.9316(6) 0.1157(17) Uani 1 1 d G U . . .
H91 H 0.087380 0.251609 0.894301 0.139 Uiso 1 1 calc R U . . .
C90 C 0.0809(8) 0.2401(8) 1.0052(7) 0.1161(18) Uani 1 1 d G U . . .
H90 H 0.050046 0.207033 1.018199 0.139 Uiso 1 1 calc R U . . .
C89 C 0.1040(8) 0.2620(9) 1.0597(5) 0.1157(18) Uani 1 1 d G U . . .
H89 H 0.088808 0.243935 1.110005 0.139 Uiso 1 1 calc R U . . .
C88 C 0.1492(8) 0.3104(9) 1.0406(6) 0.1149(17) Uani 1 1 d G U . . .
H88 H 0.164903 0.325415 1.077913 0.138 Uiso 1 1 calc R U . . .
C98 C 0.4480(5) 0.5981(8) 0.6268(7) 0.0971(13) Uani 1 1 d G U . . .
C103 C 0.4940(7) 0.5224(8) 0.6128(7) 0.0972(14) Uani 1 1 d G U . . .
H103 H 0.467025 0.498169 0.593626 0.117 Uiso 1 1 calc R U . . .
C102 C 0.5793(7) 0.4822(6) 0.6266(7) 0.0973(14) Uani 1 1 d G U . . .
H102 H 0.610734 0.430507 0.617015 0.117 Uiso 1 1 calc R U . . .
C101 C 0.6187(5) 0.5177(8) 0.6546(7) 0.0980(13) Uani 1 1 d G U . . .
C100 C 0.5728(7) 0.5933(8) 0.6687(7) 0.0971(14) Uani 1 1 d G U . . .
H100 H 0.599707 0.617566 0.687854 0.117 Uiso 1 1 calc R U . . .
C99 C 0.4874(7) 0.6335(6) 0.6548(7) 0.0970(14) Uani 1 1 d G U . . .
C104 C 0.7128(5) 0.4766(8) 0.6649(7) 0.0998(13) Uani 1 1 d G U . . .
C105 C 0.7568(7) 0.3865(8) 0.6939(7) 0.1018(15) Uani 1 1 d G U . . .
H105 H 0.728419 0.350922 0.706482 0.122 Uiso 1 1 calc R U . . .
C106 C 0.8424(7) 0.3484(6) 0.7045(7) 0.1029(15) Uani 1 1 d G U . . .
H106 H 0.872445 0.286846 0.724355 0.124 Uiso 1 1 calc R U . . .
C107 C 0.8839(5) 0.4005(8) 0.6861(7) 0.1036(14) Uani 1 1 d G U . . .
C108 C 0.8399(7) 0.4906(8) 0.6571(7) 0.1015(15) Uani 1 1 d G U . . .
H108 H 0.868258 0.526217 0.644527 0.122 Uiso 1 1 calc R U . . .
C109 C 0.7543(7) 0.5287(6) 0.6465(7) 0.1003(15) Uani 1 1 d G U . . .
H109 H 0.724232 0.590295 0.626654 0.120 Uiso 1 1 calc R U . . .
C110 C 0.9755(5) 0.3583(8) 0.6936(7) 0.1068(15) Uani 1 1 d G U . . .
C111 C 1.0212(8) 0.2791(8) 0.6853(7) 0.1085(16) Uani 1 1 d G U . . .
H111 H 0.993939 0.249297 0.675412 0.130 Uiso 1 1 calc R U . . .
C112 C 1.1068(8) 0.2435(7) 0.6916(8) 0.1093(17) Uani 1 1 d G U . . .
H112 H 1.138000 0.189307 0.685903 0.131 Uiso 1 1 calc R U . . .
C113 C 1.1467(5) 0.2871(8) 0.7061(7) 0.1093(17) Uani 1 1 d G U . . .
H113 H 1.205178 0.262702 0.710362 0.131 Uiso 1 1 calc R U . . .
C114 C 1.1010(8) 0.3663(8) 0.7144(7) 0.1086(17) Uani 1 1 d G U . . .
H114 H 1.128295 0.396087 0.724331 0.130 Uiso 1 1 calc R U . . .
C115 C 1.0154(7) 0.4019(7) 0.7082(7) 0.1079(16) Uani 1 1 d G U . . .
H115 H 0.984233 0.456080 0.713840 0.129 Uiso 1 1 calc R U . . .
C124 C 0.4421(9) 0.9163(12) 0.4663(8) 0.1368(17) Uani 1 1 d G U . . .
C125 C 0.3833(11) 0.9963(9) 0.4660(8) 0.1361(18) Uani 1 1 d G U . . .
H125 H 0.378619 1.048554 0.426231 0.163 Uiso 1 1 calc R U . . .
C126 C 0.3313(9) 0.9999(9) 0.5238(10) 0.1348(18) Uani 1 1 d G U . . .
H126 H 0.291081 1.054637 0.523572 0.162 Uiso 1 1 calc R U . . .
C121 C 0.3381(10) 0.9235(12) 0.5819(8) 0.1328(17) Uani 1 1 d G U . . .
C122 C 0.3969(11) 0.8435(9) 0.5822(8) 0.1326(18) Uani 1 1 d G U . . .
C123 C 0.4489(9) 0.8399(9) 0.5244(10) 0.1343(18) Uani 1 1 d G U . . .
H123 H 0.489039 0.785191 0.524584 0.161 Uiso 1 1 calc R U . . .
C130 C 0.5928(9) 0.9209(12) 0.2825(8) 0.1448(19) Uani 1 1 d DG U . . .
C131 C 0.5705(10) 0.9855(9) 0.3122(9) 0.1435(19) Uani 1 1 d G U . . .
H131 H 0.587736 1.030584 0.290594 0.172 Uiso 1 1 calc R U . . .
C132 C 0.5231(10) 0.9841(9) 0.3735(9) 0.1420(19) Uani 1 1 d G U . . .
H132 H 0.507913 1.028184 0.393807 0.170 Uiso 1 1 calc R U . . .
C127 C 0.4979(9) 0.9181(12) 0.4051(8) 0.1402(18) Uani 1 1 d G U . . .
C128 C 0.5202(10) 0.8535(9) 0.3754(9) 0.1418(19) Uani 1 1 d G U . . .
H128 H 0.502990 0.808374 0.396969 0.170 Uiso 1 1 calc R U . . .
C129 C 0.5676(10) 0.8549(9) 0.3141(9) 0.1433(19) Uani 1 1 d G U . . .
H129 H 0.582812 0.810772 0.293756 0.172 Uiso 1 1 calc R U . . .
C133 C 0.6381(10) 0.9250(12) 0.2134(8) 0.148(2) Uani 1 1 d DG U . . .
C134 C 0.6571(10) 0.8625(10) 0.1818(9) 0.149(2) Uani 1 1 d G U . . .
H134 H 0.635423 0.820823 0.200382 0.179 Uiso 1 1 calc R U . . .
C135 C 0.7080(11) 0.8609(10) 0.1230(10) 0.150(2) Uani 1 1 d G U . . .
H135 H 0.720986 0.818211 0.101402 0.180 Uiso 1 1 calc R U . . .
C136 C 0.7398(10) 0.9219(12) 0.0958(8) 0.150(2) Uani 1 1 d G U . . .
H136 H 0.774489 0.920848 0.055660 0.180 Uiso 1 1 calc R U . . .
C137 C 0.7207(11) 0.9844(10) 0.1275(10) 0.150(2) Uani 1 1 d G U . . .
H137 H 0.742431 1.026097 0.108897 0.180 Uiso 1 1 calc R U . . .
C138 C 0.6699(12) 0.9860(10) 0.1863(10) 0.149(2) Uani 1 1 d G U . . .
H138 H 0.656869 1.028709 0.207878 0.178 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 N1 2.044(8) . ?
Ir1 N3 2.144(8) . ?
Ir1 C7 2.119(9) . ?
Ir1 N2 2.057(7) . ?
Ir1 C30 2.074(8) . ?
Ir1 C53 2.119(9) . ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.436(10) . ?
C4 H 0.9500 . ?
C4 C3 1.3900 . ?
C3 HA 0.9500 . ?
C3 C2 1.3900 . ?
C2 HB 0.9500 . ?
C2 C1 1.3900 . ?
C1 HC 0.9500 . ?
N3 C51 1.3900 . ?
N3 C47 1.3900 . ?
C51 C50 1.3900 . ?
C51 C52 1.453(12) . ?
C50 HD 0.9500 . ?
C50 C49 1.3900 . ?
C49 HE 0.9500 . ?
C49 C48 1.3900 . ?
C48 HF 0.9500 . ?
C48 C47 1.3900 . ?
C47 HG 0.9500 . ?
C9 C10 1.3900 . ?
C9 C8 1.3900 . ?
C9 C12 1.484(11) . ?
C10 HH 0.9500 . ?
C10 C11 1.3900 . ?
C11 HI 0.9500 . ?
C11 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 HJ 0.9500 . ?
C12 C17 1.3900 . ?
C12 C13 1.3900 . ?
C17 HK 0.9500 . ?
C17 C16 1.3900 . ?
C16 HL 0.9500 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C15 C18 1.552(11) . ?
C14 HM 0.9500 . ?
C14 C13 1.3900 . ?
C13 HN 0.9500 . ?
C18 C23 1.3900 . ?
C18 C19 1.3900 . ?
C23 HO 0.9500 . ?
C23 C22 1.3900 . ?
C22 HP 0.9500 . ?
C22 C21 1.3900 . ?
C21 HQ 0.9500 . ?
C21 C20 1.3900 . ?
C20 HR 0.9500 . ?
C20 C19 1.3900 . ?
C19 HS 0.9500 . ?
C26 HT 0.9500 . ?
C26 C27 1.3900 . ?
C26 C25 1.3900 . ?
C27 HU 0.9500 . ?
C27 C28 1.3900 . ?
C28 N2 1.3900 . ?
C28 C29 1.463(11) . ?
N2 C24 1.3900 . ?
C24 HV 0.9500 . ?
C24 C25 1.3900 . ?
C25 HW 0.9500 . ?
C32 C31 1.3900 . ?
C32 C33 1.3900 . ?
C32 C35 1.530(11) . ?
C31 HX 0.9500 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C29 C34 1.3900 . ?
C34 HY 0.9500 . ?
C34 C33 1.3900 . ?
C33 HZ 0.9500 . ?
C38 C37 1.3900 . ?
C38 C39 1.3900 . ?
C38 C41 1.537(8) . ?
C37 H1 0.9500 . ?
C37 C36 1.3900 . ?
C36 H2 0.9500 . ?
C36 C35 1.3900 . ?
C35 C40 1.3900 . ?
C40 H3 0.9500 . ?
C40 C39 1.3900 . ?
C39 H4 0.9500 . ?
C44 H5 0.9500 . ?
C44 C43 1.3900 . ?
C44 C45 1.3900 . ?
C43 H6 0.9500 . ?
C43 C42 1.3900 . ?
C42 H7 0.9500 . ?
C42 C41 1.3900 . ?
C41 C46 1.3900 . ?
C46 H8 0.9500 . ?
C46 C45 1.3900 . ?
C45 H9 0.9500 . ?
C55 C56 1.3900 . ?
C55 C54 1.3900 . ?
C55 C58 1.483(12) . ?
C56 H10 0.9500 . ?
C56 C57 1.3900 . ?
C57 H11 0.9500 . ?
C57 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 H12 0.9500 . ?
C58 C63 1.3900 . ?
C58 C59 1.3900 . ?
C63 H13 0.9500 . ?
C63 C62 1.3900 . ?
C62 H14 0.9500 . ?
C62 C61 1.3900 . ?
C61 C60 1.3900 . ?
C61 C64 1.511(12) . ?
C60 H15 0.9500 . ?
C60 C59 1.3900 . ?
C59 H16 0.9500 . ?
C64 C69 1.3900 . ?
C64 C65 1.3900 . ?
C69 H17 0.9500 . ?
C69 C68 1.3900 . ?
C68 H18 0.9500 . ?
C68 C67 1.3900 . ?
C67 H19 0.9500 . ?
C67 C66 1.3900 . ?
C66 H20 0.9500 . ?
C66 C65 1.3900 . ?
C65 H21 0.9500 . ?
Ir2 N4 2.018(8) . ?
Ir2 N5 2.007(7) . ?
Ir2 N6 2.134(11) . ?
Ir2 C76 2.084(9) . ?
Ir2 C99 2.061(9) . ?
Ir2 C122 2.157(12) . ?
N4 C74 1.3900 . ?
N4 C70 1.3900 . ?
C74 C73 1.3900 . ?
C74 C75 1.426(11) . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C70 1.3900 . ?
C70 H70 0.9500 . ?
N5 C93 1.3900 . ?
N5 C97 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 C98 1.440(12) . ?
N6 C120 1.3900 . ?
N6 C116 1.3900 . ?
C120 C119 1.3900 . ?
C120 C121 1.392(15) . ?
C119 H119 0.9500 . ?
C119 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C116 1.3900 . ?
C116 H116 0.9500 . ?
C75 C76 1.3900 . ?
C75 C80 1.3900 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C78 C81 1.560(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.3900 . ?
C80 H80 0.9500 . ?
C81 C86 1.3900 . ?
C81 C82 1.3900 . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C84 1.3900 . ?
C84 C83 1.3900 . ?
C84 C87 1.528(11) . ?
C83 H83 0.9500 . ?
C83 C82 1.3900 . ?
C82 H82 0.9500 . ?
C87 C92 1.3900 . ?
C87 C88 1.3900 . ?
C92 H92 0.9500 . ?
C92 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C88 H88 0.9500 . ?
C98 C103 1.3900 . ?
C98 C99 1.3900 . ?
C103 H103 0.9500 . ?
C103 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C101 C100 1.3900 . ?
C101 C104 1.527(12) . ?
C100 H100 0.9500 . ?
C100 C99 1.3900 . ?
C104 C105 1.3900 . ?
C104 C109 1.3900 . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C107 C110 1.487(12) . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 H109 0.9500 . ?
C110 C111 1.3900 . ?
C110 C115 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
C124 C125 1.3900 . ?
C124 C123 1.3900 . ?
C124 C127 1.479(15) . ?
C125 H125 0.9500 . ?
C125 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C121 1.3900 . ?
C121 C122 1.3900 . ?
C122 C123 1.3900 . ?
C123 H123 0.9500 . ?
C130 C131 1.3900 . ?
C130 C129 1.3900 . ?
C130 C133 1.486(9) . ?
C131 H131 0.9500 . ?
C131 C132 1.3900 . ?
C132 H132 0.9500 . ?
C132 C127 1.3900 . ?
C127 C128 1.3900 . ?
C128 H128 0.9500 . ?
C128 C129 1.3900 . ?
C129 H129 0.9500 . ?
C133 C134 1.3900 . ?
C133 C138 1.3900 . ?
C134 H134 0.9500 . ?
C134 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C136 1.3900 . ?
C136 H136 0.9500 . ?
C136 C137 1.3900 . ?
C137 H137 0.9500 . ?
C137 C138 1.3900 . ?
C138 H138 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 90.8(5) . . ?
N1 Ir1 C7 78.8(4) . . ?
N1 Ir1 N2 174.0(4) . . ?
N1 Ir1 C30 94.9(4) . . ?
N1 Ir1 C53 95.9(5) . . ?
C7 Ir1 N3 96.3(5) . . ?
C7 Ir1 C53 172.2(5) . . ?
N2 Ir1 N3 94.0(5) . . ?
N2 Ir1 C7 97.3(4) . . ?
N2 Ir1 C30 80.7(4) . . ?
N2 Ir1 C53 88.5(5) . . ?
C30 Ir1 N3 171.1(5) . . ?
C30 Ir1 C7 91.5(5) . . ?
C30 Ir1 C53 94.6(5) . . ?
C53 Ir1 N3 78.0(5) . . ?
C5 N1 Ir1 117.8(6) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Ir1 122.2(6) . . ?
N1 C5 C4 120.0 . . ?
N1 C5 C6 112.5(9) . . ?
C4 C5 C6 127.4(9) . . ?
C5 C4 H 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H 120.0 . . ?
C4 C3 HA 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 HA 120.0 . . ?
C3 C2 HB 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 HB 120.0 . . ?
N1 C1 HC 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 HC 120.0 . . ?
C51 N3 Ir1 115.9(7) . . ?
C51 N3 C47 120.0 . . ?
C47 N3 Ir1 124.0(7) . . ?
N3 C51 C50 120.0 . . ?
N3 C51 C52 112.9(10) . . ?
C50 C51 C52 127.1(10) . . ?
C51 C50 HD 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 HD 120.0 . . ?
C50 C49 HE 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 HE 120.0 . . ?
C49 C48 HF 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 HF 120.0 . . ?
N3 C47 HG 120.0 . . ?
C48 C47 N3 120.0 . . ?
C48 C47 HG 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 C12 121.4(9) . . ?
C8 C9 C12 118.6(9) . . ?
C9 C10 HH 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 HH 120.0 . . ?
C10 C11 HI 120.0 . . ?
C10 C11 C6 120.0 . . ?
C6 C11 HI 120.0 . . ?
C11 C6 C5 121.0(9) . . ?
C7 C6 C5 119.0(9) . . ?
C7 C6 C11 120.0 . . ?
C6 C7 Ir1 111.7(6) . . ?
C6 C7 C8 120.0 . . ?
C8 C7 Ir1 128.3(6) . . ?
C9 C8 HJ 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 HJ 120.0 . . ?
C17 C12 C9 121.6(10) . . ?
C17 C12 C13 120.0 . . ?
C13 C12 C9 118.1(10) . . ?
C12 C17 HK 120.0 . . ?
C12 C17 C16 120.0 . . ?
C16 C17 HK 120.0 . . ?
C17 C16 HL 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 HL 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C18 116.4(10) . . ?
C14 C15 C18 123.5(10) . . ?
C15 C14 HM 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 HM 120.0 . . ?
C12 C13 HN 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 HN 120.0 . . ?
C23 C18 C15 122.4(10) . . ?
C23 C18 C19 120.0 . . ?
C19 C18 C15 117.6(10) . . ?
C18 C23 HO 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 HO 120.0 . . ?
C23 C22 HP 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 HP 120.0 . . ?
C22 C21 HQ 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 HQ 120.0 . . ?
C21 C20 HR 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 HR 120.0 . . ?
C18 C19 HS 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 HS 120.0 . . ?
C27 C26 HT 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 HT 120.0 . . ?
C26 C27 HU 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 HU 120.0 . . ?
C27 C28 C29 127.0(8) . . ?
N2 C28 C27 120.0 . . ?
N2 C28 C29 112.8(8) . . ?
C28 N2 Ir1 115.2(6) . . ?
C28 N2 C24 120.0 . . ?
C24 N2 Ir1 124.7(6) . . ?
N2 C24 HV 120.0 . . ?
C25 C24 N2 120.0 . . ?
C25 C24 HV 120.0 . . ?
C26 C25 HW 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 HW 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C35 120.0(8) . . ?
C33 C32 C35 119.8(8) . . ?
C32 C31 HX 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 HX 120.0 . . ?
C31 C30 Ir1 128.3(6) . . ?
C29 C30 Ir1 111.3(6) . . ?
C29 C30 C31 120.0 . . ?
C30 C29 C28 118.9(8) . . ?
C30 C29 C34 120.0 . . ?
C34 C29 C28 121.1(8) . . ?
C29 C34 HY 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 HY 120.0 . . ?
C32 C33 HZ 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 HZ 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C41 121.5(9) . . ?
C39 C38 C41 118.5(9) . . ?
C38 C37 H1 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H1 120.0 . . ?
C37 C36 H2 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H2 120.0 . . ?
C36 C35 C32 117.5(8) . . ?
C36 C35 C40 120.0 . . ?
C40 C35 C32 122.5(8) . . ?
C35 C40 H3 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H3 120.0 . . ?
C38 C39 H4 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H4 120.0 . . ?
C43 C44 H5 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H5 120.0 . . ?
C44 C43 H6 120.0 . . ?
C44 C43 C42 120.0 . . ?
C42 C43 H6 120.0 . . ?
C43 C42 H7 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H7 120.0 . . ?
C42 C41 C38 119.5(9) . . ?
C46 C41 C38 120.5(9) . . ?
C46 C41 C42 120.0 . . ?
C41 C46 H8 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H8 120.0 . . ?
C44 C45 H9 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H9 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 C58 117.3(10) . . ?
C54 C55 C58 122.7(10) . . ?
C55 C56 H10 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H10 120.0 . . ?
C56 C57 H11 120.0 . . ?
C52 C57 C56 120.0 . . ?
C52 C57 H11 120.0 . . ?
C57 C52 C51 120.7(10) . . ?
C53 C52 C51 119.3(10) . . ?
C53 C52 C57 120.0 . . ?
C52 C53 Ir1 113.1(7) . . ?
C54 C53 Ir1 126.4(7) . . ?
C54 C53 C52 120.0 . . ?
C55 C54 H12 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H12 120.0 . . ?
C63 C58 C55 118.3(10) . . ?
C63 C58 C59 120.0 . . ?
C59 C58 C55 121.7(11) . . ?
C58 C63 H13 120.0 . . ?
C58 C63 C62 120.0 . . ?
C62 C63 H13 120.0 . . ?
C63 C62 H14 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H14 120.0 . . ?
C62 C61 C64 119.3(10) . . ?
C60 C61 C62 120.0 . . ?
C60 C61 C64 120.6(10) . . ?
C61 C60 H15 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H15 120.0 . . ?
C58 C59 H16 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H16 120.0 . . ?
C69 C64 C61 121.4(10) . . ?
C69 C64 C65 120.0 . . ?
C65 C64 C61 118.3(10) . . ?
C64 C69 H17 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H17 120.0 . . ?
C69 C68 H18 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H18 120.0 . . ?
C68 C67 H19 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H19 120.0 . . ?
C67 C66 H20 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H20 120.0 . . ?
C64 C65 H21 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H21 120.0 . . ?
N4 Ir2 N6 87.6(5) . . ?
N4 Ir2 C76 79.2(5) . . ?
N4 Ir2 C99 96.6(5) . . ?
N4 Ir2 C122 95.8(5) . . ?
N5 Ir2 N4 174.5(5) . . ?
N5 Ir2 N6 95.1(5) . . ?
N5 Ir2 C76 95.8(5) . . ?
N5 Ir2 C99 80.9(5) . . ?
N5 Ir2 C122 89.4(5) . . ?
N6 Ir2 C122 76.7(6) . . ?
C76 Ir2 N6 93.8(6) . . ?
C76 Ir2 C122 169.6(6) . . ?
C99 Ir2 N6 174.8(6) . . ?
C99 Ir2 C76 89.9(5) . . ?
C99 Ir2 C122 99.8(6) . . ?
C74 N4 Ir2 117.4(6) . . ?
C74 N4 C70 120.0 . . ?
C70 N4 Ir2 122.6(6) . . ?
N4 C74 C75 112.4(9) . . ?
C73 C74 N4 120.0 . . ?
C73 C74 C75 127.4(9) . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C70 C71 H71 120.0 . . ?
N4 C70 H70 120.0 . . ?
C71 C70 N4 120.0 . . ?
C71 C70 H70 120.0 . . ?
C93 N5 Ir2 124.2(6) . . ?
C93 N5 C97 120.0 . . ?
C97 N5 Ir2 115.8(6) . . ?
N5 C93 H93 120.0 . . ?
N5 C93 C94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
N5 C97 C98 112.7(9) . . ?
C96 C97 N5 120.0 . . ?
C96 C97 C98 127.2(9) . . ?
C120 N6 Ir2 115.7(9) . . ?
C120 N6 C116 120.0 . . ?
C116 N6 Ir2 124.2(9) . . ?
N6 C120 C121 115.5(15) . . ?
C119 C120 N6 120.0 . . ?
C119 C120 C121 124.5(15) . . ?
C120 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C118 C119 H119 120.0 . . ?
C119 C118 H118 120.0 . . ?
C117 C118 C119 120.0 . . ?
C117 C118 H118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C118 C117 C116 120.0 . . ?
C116 C117 H117 120.0 . . ?
N6 C116 H116 120.0 . . ?
C117 C116 N6 120.0 . . ?
C117 C116 H116 120.0 . . ?
C76 C75 C74 118.2(9) . . ?
C76 C75 C80 120.0 . . ?
C80 C75 C74 121.7(9) . . ?
C75 C76 Ir2 111.9(7) . . ?
C77 C76 Ir2 127.7(7) . . ?
C77 C76 C75 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 C81 121.8(9) . . ?
C79 C78 C81 118.1(9) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C75 C80 H80 120.0 . . ?
C79 C80 C75 120.0 . . ?
C79 C80 H80 120.0 . . ?
C86 C81 C78 120.2(9) . . ?
C86 C81 C82 120.0 . . ?
C82 C81 C78 119.8(9) . . ?
C81 C86 H86 120.0 . . ?
C81 C86 C85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C84 C87 119.7(9) . . ?
C83 C84 C85 120.0 . . ?
C83 C84 C87 120.1(9) . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C92 C87 C84 120.7(10) . . ?
C92 C87 C88 120.0 . . ?
C88 C87 C84 119.3(10) . . ?
C87 C92 H92 120.0 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C91 H91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H88 120.0 . . ?
C103 C98 C97 121.4(9) . . ?
C103 C98 C99 120.0 . . ?
C99 C98 C97 118.4(9) . . ?
C98 C103 H103 120.0 . . ?
C102 C103 C98 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 C104 119.7(9) . . ?
C100 C101 C104 120.1(9) . . ?
C101 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C98 C99 Ir2 110.6(6) . . ?
C100 C99 Ir2 128.9(6) . . ?
C100 C99 C98 120.0 . . ?
C105 C104 C101 119.5(9) . . ?
C105 C104 C109 120.0 . . ?
C109 C104 C101 120.5(9) . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 C110 118.9(10) . . ?
C108 C107 C110 120.9(10) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C104 C109 H109 120.0 . . ?
C108 C109 C104 120.0 . . ?
C108 C109 H109 120.0 . . ?
C111 C110 C107 122.5(10) . . ?
C111 C110 C115 120.0 . . ?
C115 C110 C107 117.5(10) . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C110 C115 H115 120.0 . . ?
C114 C115 C110 120.0 . . ?
C114 C115 H115 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 C127 116.8(14) . . ?
C123 C124 C127 123.2(14) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 H126 120.0 . . ?
C125 C126 C121 120.0 . . ?
C121 C126 H126 120.0 . . ?
C126 C121 C120 121.0(15) . . ?
C126 C121 C122 120.0 . . ?
C122 C121 C120 118.9(15) . . ?
C121 C122 Ir2 113.2(10) . . ?
C123 C122 Ir2 126.6(10) . . ?
C123 C122 C121 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 C133 120.7(14) . . ?
C129 C130 C133 119.2(14) . . ?
C130 C131 H131 120.0 . . ?
C130 C131 C132 120.0 . . ?
C132 C131 H131 120.0 . . ?
C131 C132 H132 120.0 . . ?
C127 C132 C131 120.0 . . ?
C127 C132 H132 120.0 . . ?
C132 C127 C124 122.9(13) . . ?
C132 C127 C128 120.0 . . ?
C128 C127 C124 117.0(13) . . ?
C127 C128 H128 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C128 C129 C130 120.0 . . ?
C128 C129 H129 120.0 . . ?
C134 C133 C130 120.7(14) . . ?
C134 C133 C138 120.0 . . ?
C138 C133 C130 118.9(14) . . ?
C133 C134 H134 120.0 . . ?
C133 C134 C135 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 H135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 H136 120.0 . . ?
C137 C136 C135 120.0 . . ?
C137 C136 H136 120.0 . . ?
C136 C137 H137 120.0 . . ?
C136 C137 C138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C133 C138 H138 120.0 . . ?
C137 C138 C133 120.0 . . ?
C137 C138 H138 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 C5 C4 -178.8(8) . . . . ?
Ir1 N1 C5 C6 -3.0(9) . . . . ?
Ir1 N1 C1 C2 178.7(8) . . . . ?
Ir1 N3 C51 C50 177.4(9) . . . . ?
Ir1 N3 C51 C52 -5.2(11) . . . . ?
Ir1 N3 C47 C48 -177.2(9) . . . . ?
Ir1 C7 C8 C9 176.8(9) . . . . ?
Ir1 N2 C24 C25 176.8(8) . . . . ?
Ir1 C30 C29 C28 -7.7(8) . . . . ?
Ir1 C30 C29 C34 173.2(7) . . . . ?
Ir1 C53 C54 C55 -171.3(11) . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C5 C6 C11 -179.2(7) . . . . ?
N1 C5 C6 C7 -1.7(11) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C6 C7 Ir1 5.2(10) . . . . ?
C5 C6 C7 C8 -177.5(11) . . . . ?
C4 C5 C6 C11 -3.8(14) . . . . ?
C4 C5 C6 C7 173.7(7) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C6 175.8(11) . . . . ?
N3 C51 C50 C49 0.0 . . . . ?
N3 C51 C52 C57 -172.1(7) . . . . ?
N3 C51 C52 C53 10.0(13) . . . . ?
C51 N3 C47 C48 0.0 . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C51 C52 C53 Ir1 -9.7(11) . . . . ?
C51 C52 C53 C54 178.0(13) . . . . ?
C50 C51 C52 C57 5.0(16) . . . . ?
C50 C51 C52 C53 -172.9(8) . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C49 C48 C47 N3 0.0 . . . . ?
C47 N3 C51 C50 0.0 . . . . ?
C47 N3 C51 C52 177.3(12) . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C9 C12 C17 C16 -174.2(12) . . . . ?
C9 C12 C13 C14 174.4(12) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C10 C9 C12 C17 139.4(8) . . . . ?
C10 C9 C12 C13 -34.9(12) . . . . ?
C10 C11 C6 C5 177.5(12) . . . . ?
C10 C11 C6 C7 0.0 . . . . ?
C11 C6 C7 Ir1 -177.3(8) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C6 C5 C4 C3 -175.1(12) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C12 C17 -39.4(12) . . . . ?
C8 C9 C12 C13 146.3(7) . . . . ?
C12 C9 C10 C11 -178.8(12) . . . . ?
C12 C9 C8 C7 178.8(12) . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C17 C16 C15 C18 -176.9(11) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C16 C15 C18 C23 31.3(13) . . . . ?
C16 C15 C18 C19 -149.0(7) . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C18 C23 C22 179.6(13) . . . . ?
C15 C18 C19 C20 -179.7(12) . . . . ?
C14 C15 C18 C23 -145.4(8) . . . . ?
C14 C15 C18 C19 34.2(13) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C18 C15 C14 C13 176.6(12) . . . . ?
C18 C23 C22 C21 0.0 . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C26 C27 C28 N2 0.0 . . . . ?
C26 C27 C28 C29 174.8(11) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C27 C28 N2 Ir1 -177.1(7) . . . . ?
C27 C28 N2 C24 0.0 . . . . ?
C27 C28 C29 C30 -174.7(6) . . . . ?
C27 C28 C29 C34 4.3(12) . . . . ?
C28 N2 C24 C25 0.0 . . . . ?
C28 C29 C34 C33 -179.0(10) . . . . ?
N2 C28 C29 C30 0.4(10) . . . . ?
N2 C28 C29 C34 179.4(6) . . . . ?
N2 C24 C25 C26 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C32 C31 C30 Ir1 -171.9(9) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C35 C40 C39 178.8(10) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C35 C36 -156.8(6) . . . . ?
C31 C32 C35 C40 24.4(11) . . . . ?
C31 C30 C29 C28 179.0(10) . . . . ?
C31 C30 C29 C34 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C29 C28 N2 Ir1 7.5(8) . . . . ?
C29 C28 N2 C24 -175.5(9) . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C33 C32 C35 C36 28.0(10) . . . . ?
C33 C32 C35 C40 -150.8(7) . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C41 C46 C45 177.7(11) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C41 C42 15.2(12) . . . . ?
C37 C38 C41 C46 -162.5(7) . . . . ?
C37 C36 C35 C32 -178.8(10) . . . . ?
C37 C36 C35 C40 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C35 C32 C31 C30 -175.2(10) . . . . ?
C35 C32 C33 C34 175.2(10) . . . . ?
C35 C40 C39 C38 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C39 C38 C41 C42 -162.6(6) . . . . ?
C39 C38 C41 C46 19.7(11) . . . . ?
C44 C43 C42 C41 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C42 C41 C38 -177.7(11) . . . . ?
C43 C42 C41 C46 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C41 C38 C37 C36 -177.8(10) . . . . ?
C41 C38 C39 C40 177.8(10) . . . . ?
C41 C46 C45 C44 0.0 . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
C55 C58 C63 C62 178.1(12) . . . . ?
C55 C58 C59 C60 -178.1(13) . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C56 C55 C58 C63 168.8(7) . . . . ?
C56 C55 C58 C59 -13.1(13) . . . . ?
C56 C57 C52 C51 -177.9(13) . . . . ?
C56 C57 C52 C53 0.0 . . . . ?
C57 C52 C53 Ir1 172.4(9) . . . . ?
C57 C52 C53 C54 0.0 . . . . ?
C52 C51 C50 C49 -176.9(14) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C55 C58 C63 -12.3(14) . . . . ?
C54 C55 C58 C59 165.8(8) . . . . ?
C58 C55 C56 C57 179.0(12) . . . . ?
C58 C55 C54 C53 -178.9(13) . . . . ?
C58 C63 C62 C61 0.0 . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C63 C62 C61 C64 -176.6(13) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C62 C61 C64 C69 23.8(15) . . . . ?
C62 C61 C64 C65 -150.1(8) . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C61 C64 C69 C68 -173.7(14) . . . . ?
C61 C64 C65 C66 173.9(14) . . . . ?
C60 C61 C64 C69 -152.9(8) . . . . ?
C60 C61 C64 C65 33.3(14) . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C64 C61 C60 C59 176.6(13) . . . . ?
C64 C69 C68 C67 0.0 . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
Ir2 N4 C74 C73 -179.9(8) . . . . ?
Ir2 N4 C74 C75 3.9(10) . . . . ?
Ir2 N4 C70 C71 179.9(9) . . . . ?
Ir2 N5 C93 C94 -177.8(8) . . . . ?
Ir2 N5 C97 C96 178.0(7) . . . . ?
Ir2 N5 C97 C98 -5.9(9) . . . . ?
Ir2 N6 C120 C119 176.1(9) . . . . ?
Ir2 N6 C120 C121 -3.6(12) . . . . ?
Ir2 N6 C116 C117 -175.7(10) . . . . ?
Ir2 C76 C77 C78 -171.8(10) . . . . ?
Ir2 C122 C123 C124 -174.4(11) . . . . ?
N4 C74 C73 C72 0.0 . . . . ?
N4 C74 C75 C76 3.7(12) . . . . ?
N4 C74 C75 C80 -178.3(7) . . . . ?
C74 N4 C70 C71 0.0 . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C74 C75 C76 Ir2 -9.0(10) . . . . ?
C74 C75 C76 C77 178.0(13) . . . . ?
C74 C75 C80 C79 -178.0(13) . . . . ?
C73 C74 C75 C76 -172.2(7) . . . . ?
C73 C74 C75 C80 5.8(15) . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C72 C71 C70 N4 0.0 . . . . ?
C70 N4 C74 C73 0.0 . . . . ?
C70 N4 C74 C75 -176.2(11) . . . . ?
N5 C93 C94 C95 0.0 . . . . ?
N5 C97 C98 C103 -179.8(7) . . . . ?
N5 C97 C98 C99 -4.1(11) . . . . ?
C93 N5 C97 C96 0.0 . . . . ?
C93 N5 C97 C98 176.1(11) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 N5 0.0 . . . . ?
C95 C96 C97 C98 -175.5(12) . . . . ?
C96 C97 C98 C103 -4.0(14) . . . . ?
C96 C97 C98 C99 171.7(7) . . . . ?
C97 N5 C93 C94 0.0 . . . . ?
C97 C98 C103 C102 175.6(12) . . . . ?
C97 C98 C99 Ir2 11.5(10) . . . . ?
C97 C98 C99 C100 -175.8(12) . . . . ?
N6 C120 C119 C118 0.0 . . . . ?
N6 C120 C121 C126 -173.0(7) . . . . ?
N6 C120 C121 C122 3.0(14) . . . . ?
C120 N6 C116 C117 0.0 . . . . ?
C120 C119 C118 C117 0.0 . . . . ?
C120 C121 C122 Ir2 -0.9(12) . . . . ?
C120 C121 C122 C123 -176.1(14) . . . . ?
C119 C120 C121 C126 7.4(16) . . . . ?
C119 C120 C121 C122 -176.6(8) . . . . ?
C119 C118 C117 C116 0.0 . . . . ?
C118 C117 C116 N6 0.0 . . . . ?
C116 N6 C120 C119 0.0 . . . . ?
C116 N6 C120 C121 -179.6(13) . . . . ?
C75 C74 C73 C72 175.5(13) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C75 C80 C79 0.0 . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C76 C77 C78 C81 -175.8(12) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C77 C78 C81 C86 27.0(13) . . . . ?
C77 C78 C81 C82 -152.0(8) . . . . ?
C78 C79 C80 C75 0.0 . . . . ?
C78 C81 C86 C85 -179.0(12) . . . . ?
C78 C81 C82 C83 179.0(12) . . . . ?
C79 C78 C81 C86 -148.9(8) . . . . ?
C79 C78 C81 C82 32.1(13) . . . . ?
C80 C75 C76 Ir2 173.0(9) . . . . ?
C80 C75 C76 C77 0.0 . . . . ?
C81 C78 C79 C80 176.0(12) . . . . ?
C81 C86 C85 C84 0.0 . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
C86 C85 C84 C83 0.0 . . . . ?
C86 C85 C84 C87 174.9(12) . . . . ?
C85 C84 C83 C82 0.0 . . . . ?
C85 C84 C87 C92 -8.0(14) . . . . ?
C85 C84 C87 C88 170.4(8) . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C84 C87 C92 C91 178.4(13) . . . . ?
C84 C87 C88 C89 -178.4(12) . . . . ?
C83 C84 C87 C92 166.9(8) . . . . ?
C83 C84 C87 C88 -14.7(13) . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C87 C84 C83 C82 -174.9(12) . . . . ?
C87 C92 C91 C90 0.0 . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C92 C91 C90 C89 0.0 . . . . ?
C91 C90 C89 C88 0.0 . . . . ?
C90 C89 C88 C87 0.0 . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C98 C103 C102 C101 0.0 . . . . ?
C103 C98 C99 Ir2 -172.7(8) . . . . ?
C103 C98 C99 C100 0.0 . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
C103 C102 C101 C104 -176.0(12) . . . . ?
C102 C101 C100 C99 0.0 . . . . ?
C102 C101 C104 C105 -41.0(12) . . . . ?
C102 C101 C104 C109 139.9(8) . . . . ?
C101 C100 C99 Ir2 171.2(9) . . . . ?
C101 C100 C99 C98 0.0 . . . . ?
C101 C104 C105 C106 -179.1(12) . . . . ?
C101 C104 C109 C108 179.1(12) . . . . ?
C100 C101 C104 C105 143.0(8) . . . . ?
C100 C101 C104 C109 -36.1(13) . . . . ?
C99 C98 C103 C102 0.0 . . . . ?
C104 C101 C100 C99 176.0(12) . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C104 C109 C108 0.0 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C105 C106 C107 C110 -176.4(12) . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C106 C107 C110 C111 28.9(13) . . . . ?
C106 C107 C110 C115 -152.2(7) . . . . ?
C107 C108 C109 C104 0.0 . . . . ?
C107 C110 C111 C112 178.8(12) . . . . ?
C107 C110 C115 C114 -178.9(12) . . . . ?
C108 C107 C110 C111 -147.4(8) . . . . ?
C108 C107 C110 C115 31.4(13) . . . . ?
C109 C104 C105 C106 0.0 . . . . ?
C110 C107 C108 C109 176.3(12) . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C110 C115 C114 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C110 0.0 . . . . ?
C115 C110 C111 C112 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C124 C127 C128 C129 175.3(16) . . . . ?
C125 C124 C123 C122 0.0 . . . . ?
C125 C124 C127 C132 32.2(16) . . . . ?
C125 C124 C127 C128 -142.9(9) . . . . ?
C125 C126 C121 C120 176.0(14) . . . . ?
C125 C126 C121 C122 0.0 . . . . ?
C126 C121 C122 Ir2 175.1(9) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C121 C120 C119 C118 179.6(14) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C123 C124 C127 C132 -144.5(10) . . . . ?
C123 C124 C127 C128 40.3(16) . . . . ?
C130 C131 C132 C127 0.0 . . . . ?
C130 C133 C134 C135 -172.2(17) . . . . ?
C130 C133 C138 C137 172.4(17) . . . . ?
C131 C130 C129 C128 0.0 . . . . ?
C131 C130 C133 C134 -177.2(10) . . . . ?
C131 C130 C133 C138 10.5(18) . . . . ?
C131 C132 C127 C124 -175.0(17) . . . . ?
C131 C132 C127 C128 0.0 . . . . ?
C132 C127 C128 C129 0.0 . . . . ?
C127 C124 C125 C126 -176.8(14) . . . . ?
C127 C124 C123 C122 176.6(15) . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C129 C130 C133 C134 -1.7(18) . . . . ?
C129 C130 C133 C138 -174.0(9) . . . . ?
C133 C130 C131 C132 175.4(17) . . . . ?
C133 C130 C129 C128 -175.5(17) . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C133 C138 C137 0.0 . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C136 C137 C138 C133 0.0 . . . . ?
C138 C133 C134 C135 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 295 81 ' '
2 0.500 0.000 0.000 262 83 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.284
_oxdiff_exptl_absorpt_empirical_full_min 0.531
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.414(2) 89648 87537 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.586(2) 0 87537 nmt -1.0006 0.0014 -0.0001 -0.8317 1.0034 -0.6508 -0.0022
0.0018 -1.0003

_twin_special_details            
;
Component 2 rotated by 179.9194° 
around [-0.00 1.00 0.00] (reciprocal) or [-0.37 0.88 -0.29] (direct)
;
####################################################################### 
# 
# 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_ag347
_database_code_depnum_ccdc_archive 'CCDC 2118152'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2021-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H24 Ir N3, 1[CH2Cl2]'
_chemical_formula_sum            'C33 H24 Ir N3'
_chemical_formula_weight         654.75
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H24 Ir N3'
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'

_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.72023(11)
_cell_length_b                   9.72023(11)
_cell_length_c                   30.5949(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2890.70(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42711
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      40.8350
_cell_measurement_theta_min      2.1820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0214
0 0 -1 0.0107
0 1 0 0.0601
0 -1 0 0.0952
-1 0 0 0.0493
1 0 0 0.0674
-1 -2 2 0.0756
2 -1 -5 0.0496

_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.0001 0.9995 0.0007 0.0183 0.0142
0.0000 -0.0001 -0.9995 -0.0007 -0.0183 -0.0142
-0.0000 0.9999 -0.0004 -0.0716 -0.0060 0.0116
0.0000 -0.9999 0.0004 0.0716 0.0060 -0.0116
-0.9998 -0.0002 -0.0004 0.0129 -0.0444 0.0566
0.9998 0.0002 0.0004 -0.0129 0.0444 -0.0566
-0.9998 -1.9999 1.9995 0.1577 0.0043 0.0617
1.9996 -1.0000 -4.9961 0.0421 0.0033 -0.1956

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            99418
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.261
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  30.00   0.50    2.00    --   -0.80  19.00   0.00   82
  2  ω    -34.00  32.00   0.50    2.00    --   12.00 -22.00  95.25  132
  3  ω      2.00  40.00   0.50    2.00    --   -0.80  19.00 150.00   76
  4  ω    -13.00  26.00   0.50    2.00    --  -12.00  29.00 -41.51   78
  5  ω     -5.00  48.00   0.50    2.00    --   -0.80  26.00 -65.61  106
  6  ω    -18.00  32.00   0.50    2.00    --   -0.80  23.00-156.07  100
  7  ω      8.00  33.00   0.50    2.00    --   -0.80  87.00 -89.66   50
  8  ω    -16.00   9.00   0.50    2.00    --   -0.80 102.00-178.94   50
  9  ω     -6.00  33.00   0.50    2.00    --   -0.80  93.00 -53.80   78
 10  ω     -9.00  32.00   0.50    2.00    --   -0.80  93.00  59.24   82
 11  ω    -42.00  38.00   0.50    2.00    --   -0.80  -2.00 -71.15  160
 12  ω    -23.00  12.00   0.50    2.00    --   -0.80 -10.00-159.84   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0129113000
_diffrn_orient_matrix_UB_12      -0.0716444000
_diffrn_orient_matrix_UB_13      0.0007547000
_diffrn_orient_matrix_UB_21      0.0444254000
_diffrn_orient_matrix_UB_22      -0.0060184000
_diffrn_orient_matrix_UB_23      0.0183327000
_diffrn_orient_matrix_UB_31      -0.0566026000
_diffrn_orient_matrix_UB_32      0.0116150000
_diffrn_orient_matrix_UB_33      0.0141768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.668
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                6667
_reflns_number_total             8678
_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       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.810
_refine_diff_density_min         -2.757
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.070(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.043
_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)+(0.0257P)²+3.0334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.930(11)
 0.070(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Shared sites
{N2, C2}
4. Restrained distances
 Ir1-N2 \\sim Ir1-C2
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(C2)
6. Others
 Fixed Sof: N2(0.5) C2(0.5) H14(0.5) H14A(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C14(H14A), C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.27554(2) 0.27554(2) 0.500000 0.01905(4) Uani 1 2 d DS T P . .
N1 N 0.4592(3) 0.3055(3) 0.46481(10) 0.0225(6) Uani 1 1 d . . . . .
N2 N 0.2372(4) 0.0878(3) 0.47389(10) 0.0210(6) Uani 0.5 1 d D . P A 1
C2 C 0.2372(4) 0.0878(3) 0.47389(10) 0.0210(6) Uani 0.5 1 d D . P A 2
C3 C 0.5838(4) 0.2598(4) 0.47726(13) 0.0281(8) Uani 1 1 d . . . . .
H3 H 0.592678 0.218000 0.505185 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6988(4) 0.2709(5) 0.45132(15) 0.0342(8) Uani 1 1 d . . . . .
H4 H 0.784971 0.236520 0.461144 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6874(5) 0.3333(5) 0.41038(14) 0.0356(9) Uani 1 1 d . . . . .
H5 H 0.765236 0.341999 0.391800 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5610(5) 0.3817(5) 0.39761(14) 0.0312(8) Uani 1 1 d . . . . .
H6 H 0.551459 0.424863 0.369917 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4457(4) 0.3684(4) 0.42484(12) 0.0252(7) Uani 1 1 d . . . . .
C8 C 0.3064(4) 0.4125(4) 0.41449(11) 0.0243(7) Uani 1 1 d . . . . .
C9 C 0.2735(6) 0.4895(4) 0.37660(12) 0.0306(7) Uani 1 1 d . . . . .
H9 H 0.344158 0.514696 0.356694 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1402(5) 0.5280(5) 0.36850(13) 0.0348(10) Uani 1 1 d . . . . .
H10 H 0.118577 0.579738 0.343070 0.042 Uiso 1 1 calc R U . . .
C11 C 0.0379(5) 0.4915(5) 0.39735(13) 0.0333(8) Uani 1 1 d . . . . .
H11 H -0.054431 0.518459 0.391923 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0698(4) 0.4145(4) 0.43473(13) 0.0291(8) Uani 1 1 d . . . . .
H12 H -0.002520 0.388336 0.453879 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2027(4) 0.3753(4) 0.44471(11) 0.0209(6) Uani 1 1 d . . . . .
C14 C 0.3215(5) 0.0129(4) 0.44738(12) 0.0289(8) Uani 1 1 d . . . . .
H14 H 0.408639 0.050002 0.439706 0.035 Uiso 0.5 1 calc R U P A 1
H14A H 0.408639 0.050002 0.439706 0.035 Uiso 0.5 1 calc R U P A 2
C15 C 0.2852(7) -0.1151(4) 0.43120(14) 0.0390(11) Uani 1 1 d . . . . .
H15 H 0.347480 -0.164165 0.413045 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1588(7) -0.1717(5) 0.44133(14) 0.0428(11) Uani 1 1 d . . . . .
H16 H 0.132550 -0.258671 0.429918 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0709(5) -0.0983(5) 0.46863(14) 0.0358(9) Uani 1 1 d . . . . .
H17 H -0.016844 -0.134860 0.475897 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1118(4) 0.0292(4) 0.48538(11) 0.0245(7) Uani 1 1 d . . . . .


_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 2.105(3) 7_556 ?
Ir1 N1 2.105(3) . ?
Ir1 N2 2.027(3) . ?
Ir1 N2 2.027(3) 7_556 ?
Ir1 C2 2.027(3) . ?
Ir1 C13 2.074(3) 7_556 ?
Ir1 C13 2.074(3) . ?
N1 C3 1.344(5) . ?
N1 C7 1.374(5) . ?
N2 C14 1.364(5) . ?
N2 C18 1.390(5) . ?
C2 C14 1.364(5) . ?
C2 C18 1.390(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.402(5) . ?
C7 C8 1.455(6) . ?
C8 C9 1.417(5) . ?
C8 C13 1.414(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(6) . ?
C14 H14 0.9500 . ?
C14 H14A 0.9500 . ?
C14 C15 1.385(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(5) . ?
C18 C18 1.445(8) 7_556 ?

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 N1 91.56(17) 7_556 . ?
N2 Ir1 N1 94.51(13) 7_556 7_556 ?
N2 Ir1 N1 172.18(12) 7_556 . ?
N2 Ir1 N1 94.51(13) . . ?
N2 Ir1 N1 172.19(12) . 7_556 ?
N2 Ir1 N2 79.9(2) . 7_556 ?
N2 Ir1 C13 95.75(13) 7_556 . ?
N2 Ir1 C13 92.10(13) . . ?
N2 Ir1 C13 95.75(13) . 7_556 ?
N2 Ir1 C13 92.10(13) 7_556 7_556 ?
C2 Ir1 N1 94.51(13) . . ?
C2 Ir1 N1 172.19(12) . 7_556 ?
C2 Ir1 N2 79.9(2) . 7_556 ?
C2 Ir1 C13 92.10(13) . . ?
C2 Ir1 C13 95.75(13) . 7_556 ?
C13 Ir1 N1 93.89(12) 7_556 . ?
C13 Ir1 N1 78.91(13) . . ?
C13 Ir1 N1 93.89(12) . 7_556 ?
C13 Ir1 N1 78.91(13) 7_556 7_556 ?
C13 Ir1 C13 169.76(18) 7_556 . ?
C3 N1 Ir1 125.0(3) . . ?
C3 N1 C7 119.0(3) . . ?
C7 N1 Ir1 115.8(3) . . ?
C14 N2 Ir1 127.2(3) . . ?
C14 N2 C18 117.3(3) . . ?
C18 N2 Ir1 115.5(3) . . ?
C14 C2 Ir1 127.2(3) . . ?
C14 C2 C18 117.3(3) . . ?
C18 C2 Ir1 115.5(3) . . ?
N1 C3 H3 118.6 . . ?
N1 C3 C4 122.9(4) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
N1 C7 C6 119.6(4) . . ?
N1 C7 C8 114.4(3) . . ?
C6 C7 C8 126.0(4) . . ?
C9 C8 C7 122.9(4) . . ?
C13 C8 C7 116.5(3) . . ?
C13 C8 C9 120.6(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.3(4) . . ?
C13 C12 H12 118.8 . . ?
C8 C13 Ir1 114.2(3) . . ?
C12 C13 Ir1 128.9(3) . . ?
C12 C13 C8 116.8(3) . . ?
N2 C14 H14 118.7 . . ?
N2 C14 C15 122.6(4) . . ?
C2 C14 H14A 118.7 . . ?
C2 C14 C15 122.6(4) . . ?
C15 C14 H14 118.7 . . ?
C15 C14 H14A 118.7 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.5(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
N2 C18 C17 121.3(4) . . ?
N2 C18 C18 114.6(2) . 7_556 ?
C2 C18 C17 121.3(4) . . ?
C2 C18 C18 114.6(2) . 7_556 ?
C17 C18 C18 124.1(3) . 7_556 ?

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 C3 C4 173.9(3) . . . . ?
Ir1 N1 C7 C6 -174.5(3) . . . . ?
Ir1 N1 C7 C8 3.8(4) . . . . ?
Ir1 N2 C14 C15 -180.0(3) . . . . ?
Ir1 N2 C18 C17 178.2(3) . . . . ?
Ir1 N2 C18 C18 -0.6(5) . . . 7_556 ?
Ir1 C2 C14 C15 -180.0(3) . . . . ?
Ir1 C2 C18 C17 178.2(3) . . . . ?
Ir1 C2 C18 C18 -0.6(5) . . . 7_556 ?
N1 C3 C4 C5 0.6(7) . . . . ?
N1 C7 C8 C9 174.5(4) . . . . ?
N1 C7 C8 C13 -5.0(5) . . . . ?
N2 C14 C15 C16 0.6(7) . . . . ?
C2 C14 C15 C16 0.6(7) . . . . ?
C3 N1 C7 C6 1.1(5) . . . . ?
C3 N1 C7 C8 179.4(3) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C5 C6 C7 N1 -0.3(6) . . . . ?
C5 C6 C7 C8 -178.4(4) . . . . ?
C6 C7 C8 C9 -7.3(6) . . . . ?
C6 C7 C8 C13 173.2(4) . . . . ?
C7 N1 C3 C4 -1.3(6) . . . . ?
C7 C8 C9 C10 179.9(4) . . . . ?
C7 C8 C13 Ir1 3.9(4) . . . . ?
C7 C8 C13 C12 -178.8(3) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C8 C13 Ir1 -175.7(3) . . . . ?
C9 C8 C13 C12 1.7(5) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C11 C12 C13 Ir1 174.7(3) . . . . ?
C11 C12 C13 C8 -2.1(6) . . . . ?
C13 C8 C9 C10 -0.6(6) . . . . ?
C14 N2 C18 C17 -3.1(5) . . . . ?
C14 N2 C18 C18 178.1(4) . . . 7_556 ?
C14 C2 C18 C17 -3.1(5) . . . . ?
C14 C2 C18 C18 178.1(4) . . . 7_556 ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C16 C17 C18 N2 2.7(6) . . . . ?
C16 C17 C18 C2 2.7(6) . . . . ?
C16 C17 C18 C18 -178.7(5) . . . 7_556 ?
C18 N2 C14 C15 1.5(6) . . . . ?
C18 C2 C14 C15 1.5(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 -0.393 -0.064 -0.916 683.5 170.8 '4 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.590
_oxdiff_exptl_absorpt_empirical_full_min 0.751
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.930(11)
2 0.070(11)

