# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ht20b_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2415220'
loop_
_audit_author_name
_audit_author_address
'Bani Mahanti'
;Banaras Hindu University
India
;
_audit_update_record             
;
2026-02-01 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H47 Ir2 N6 O3, [+ solvents]'
_chemical_formula_sum            'C62.50 H50 Cl Ir2 N6 O6'
_chemical_formula_weight         1400.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Ir'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9421(2)
_cell_length_b                   15.4721(2)
_cell_length_c                   15.7074(2)
_cell_angle_alpha                86.0060(10)
_cell_angle_beta                 89.7850(10)
_cell_angle_gamma                70.5140(10)
_cell_volume                     2728.78(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9180
_cell_measurement_theta_min      3.0240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17624
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.100
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  26.00   0.50    0.20    --  -40.83  36.00-154.00  134
  2  ω    -41.00  26.00   0.50    0.20    --  -40.83  36.00-154.00  134
  3  ω    -26.00  41.00   0.50    0.20    --   40.83 -36.00  49.00  134
  4  ω    -26.00  41.00   0.50    0.20    --   40.83 -36.00  49.00  134
  5  ω   -149.00 -68.00   0.50    0.55    --  -82.50 -36.00  49.00  162
  6  ω     81.00 163.00   0.50    0.55    --   96.04  36.00-154.00  164
  7  ω    -78.00   4.00   0.50    0.20    --  -40.83 104.00 -60.00  164
  8  ω   -107.00 -26.00   0.50    0.20    --  -40.83 -36.00  49.00  162
  9  ω    -78.00   4.00   0.50    0.20    --  -40.83 104.00 -60.00  164
 10  ω    -64.00  27.00   0.50    0.20    --  -40.83  65.00 -90.00  182
 11  ω    -64.00  27.00   0.50    0.20    --  -40.83  65.00 -90.00  182
 12  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00  30.00  118
 13  ω    -97.00 -19.00   0.50    0.20    --  -40.83 138.00  60.00  156
 14  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00   0.00  118
 15  ω   -107.00 -26.00   0.50    0.20    --  -40.83 -36.00  49.00  162
 16  ω    -68.00  28.00   0.50    0.20    --  -40.83  77.00  90.00  192
 17  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -60.00  118
 18  ω    -68.00  28.00   0.50    0.20    --  -40.83  77.00  90.00  192
 19  ω    -31.00  28.00   0.50    0.20    --   40.83 -21.00 -90.00  118
 20  ω     22.00 113.00   0.50    0.20    --   40.83  21.00 -60.00  182
 21  ω     41.00 100.00   0.50    0.20    --   40.83-138.00 -30.00  118
 22  ω    -31.00  28.00   0.50    0.20    --   40.83 -21.00 -60.00  118
 23  ω     22.00 113.00   0.50    0.20    --   40.83  21.00 -60.00  182
 24  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00 -30.00  118
 25  ω     26.00 108.00   0.50    0.20    --   40.83  36.00-154.00  164
 26  ω    -84.00 -18.00   0.50    0.55    --  -82.50 117.00  60.00  132
 27  ω    -47.00 -15.00   0.50    0.55    --  -82.50  42.00  90.00   64
 28  ω    -47.00 -15.00   0.50    0.55    --  -82.50  42.00 -90.00   64
 29  ω    -47.00 -15.00   0.50    0.55    --  -82.50  42.00-120.00   64
 30  ω    -47.00 -15.00   0.50    0.55    --  -82.50  42.00 -30.00   64
 31  ω    -47.00 -15.00   0.50    0.55    --  -82.50  42.00 150.00   64
 32  ω    -80.00  -9.00   0.50    0.55    --  -82.50  96.00   0.00  142
 33  ω   -146.00 -78.00   0.50    0.55    --  -82.50-117.00   0.00  136
 34  ω    -80.00  -9.00   0.50    0.55    --  -82.50  96.00   0.00  142
 35  ω     44.00 127.00   0.50    0.55    --   96.04-145.00  90.00  166
 36  ω     28.00  68.00   0.50    0.55    --   96.04 -59.00 150.00   80
 37  ω     27.00 105.00   0.50    0.55    --   96.04 -77.00-180.00  156
 38  ω     82.00 164.00   0.50    0.55    --   96.04  33.00 120.00  164
 39  ω     81.00 164.00   0.50    0.55    --   96.04 145.00  90.00  166
 40  ω     28.00  83.00   0.50    0.55    --   96.04 -68.00-150.00  110
 41  ω     81.00 166.00   0.50    0.55    --   96.04  25.00 -60.00  170
 42  ω     28.00  68.00   0.50    0.55    --   96.04 -59.00 -30.00   80
 43  ω     29.00  57.00   0.50    0.55    --   96.04 -50.00 120.00   56
 44  ω     27.00 105.00   0.50    0.55    --   96.04 -77.00 -60.00  156
 45  ω     28.00  68.00   0.50    0.55    --   96.04 -59.00 120.00   80
 46  ω     27.00 105.00   0.50    0.55    --   96.04 -77.00 -60.00  156
 47  ω     32.00 110.00   0.50    0.55    --   96.04-117.00  90.00  156
 48  ω     28.00  68.00   0.50    0.55    --   96.04 -59.00   0.00   80
 49  ω     23.00 106.00   0.50    0.55    --   96.04 -96.00 120.00  166
 50  ω    105.00 170.00   0.50    0.55    --   96.04  96.00 120.00  130
 51  ω    105.00 170.00   0.50    0.55    --   96.04  96.00  90.00  130
 52  ω    105.00 170.00   0.50    0.55    --   96.04  96.00-150.00  130
 53  ω     23.00 106.00   0.50    0.55    --   96.04 -96.00  90.00  166
 54  ω     32.00 110.00   0.50    0.55    --   96.04-117.00 -60.00  156
 55  ω     29.00  57.00   0.50    0.55    --   96.04 -50.00 150.00   56
 56  ω     81.00 166.00   0.50    0.55    --   96.04  25.00-180.00  170
 57  ω     81.00 166.00   0.50    0.55    --   96.04  25.00-180.00  170
 58  ω     74.00 163.00   0.50    0.55    --   96.04  59.00 150.00  178
 59  ω     27.00 105.00   0.50    0.55    --   96.04 -77.00 120.00  156
 60  ω     44.00 127.00   0.50    0.55    --   96.04-145.00 -60.00  166
 61  ω     99.00 160.00   0.50    0.55    --   96.04 117.00  30.00  122
 62  ω     44.00 127.00   0.50    0.55    --   96.04-145.00 -60.00  166
 63  ω     29.00  57.00   0.50    0.55    --   96.04 -50.00   0.00   56
 64  ω     29.00  57.00   0.50    0.55    --   96.04 -50.00-120.00   56
 65  ω    105.00 170.00   0.50    0.55    --   96.04  96.00   0.00  130
 66  ω     44.00 127.00   0.50    0.55    --   96.04-145.00  90.00  166
 67  ω     44.00 127.00   0.50    0.55    --   96.04-145.00-150.00  166
 68  ω     44.00 127.00   0.50    0.55    --   96.04-145.00-150.00  166
 69  ω     81.00 166.00   0.50    0.55    --   96.04  25.00 -90.00  170
 70  ω     29.00  57.00   0.50    0.55    --   96.04 -50.00-180.00   56
 71  ω     32.00 110.00   0.50    0.55    --   96.04-117.00 -30.00  156
 72  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00 -60.00  182
 73  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00   0.00  182
 74  ω     12.00  43.00   0.50    0.20    --   40.83  84.00-159.46   62
 75  ω     13.00  43.00   0.50    0.20    --   40.83  80.00 110.40   60
 76  ω     14.00 110.00   0.50    0.20    --   40.83  77.00-120.00  192
 77  ω     11.00  43.00   0.50    0.20    --   40.83  86.00 -63.21   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1299850000
_diffrn_orient_matrix_UB_12      -0.0188160000
_diffrn_orient_matrix_UB_13      0.0279812000
_diffrn_orient_matrix_UB_21      -0.0086982000
_diffrn_orient_matrix_UB_22      0.0974566000
_diffrn_orient_matrix_UB_23      -0.0354417000
_diffrn_orient_matrix_UB_31      -0.0419716000
_diffrn_orient_matrix_UB_32      0.0369159000
_diffrn_orient_matrix_UB_33      0.0873581000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15532
_reflns_number_total             17624
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         4.272
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         17624
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.104
_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)+(0.1313P)²+2.4702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1840
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(4)
 0.22(1) 0.24(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N3-N4
 2.8 with sigma of 0.04
4.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C56(H56), C26(H26), C43(H43), C36(H36), C37(H37), C19(H19),
 C13(H13), C57(H57), C1(H1), C10(H10), C7(H7), C2(H2), C46(H46), C60(H60),
 C49(H49), C15(H15), C14(H14), C22(H22), C4(H4), C24(H24), C34(H34), C40(H40),
 C32(H32), C3(H3), C53(H53), C16(H16), C52(H52), C50(H50), C59(H59), C29(H29),
 C35(H35), C21(H21), C30(H30), C42(H42), C25(H25), C41(H41), C9(H9), C31(H31),
 C8(H8), C20(H20)
4.b Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C54(H54A,H54B,H54C)
;
_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 0.31893(3) 0.83337(2) 0.68525(2) 0.03761(14) Uani 1 1 d . . . . .
Ir2 Ir 0.19304(3) 0.63794(2) 0.68664(2) 0.03952(14) Uani 1 1 d . . . . .
O1 O 0.2542(6) 0.7401(4) 0.6223(4) 0.0515(13) Uani 1 1 d . . . . .
N3 N 0.3386(7) 0.5324(5) 0.6648(5) 0.0521(18) Uani 1 1 d D . . . .
N2 N 0.1654(6) 0.9432(5) 0.6649(4) 0.0460(16) Uani 1 1 d . . . . .
N4 N 0.0305(6) 0.7340(5) 0.7018(5) 0.0464(16) Uani 1 1 d D . . . .
N1 N 0.4853(6) 0.7349(5) 0.7003(4) 0.0425(15) Uani 1 1 d . . . . .
N6 N 0.2695(6) 0.6788(4) 0.7969(4) 0.0398(14) Uani 1 1 d . . . . .
N5 N 0.2529(6) 0.7725(4) 0.7970(4) 0.0385(13) Uani 1 1 d . . . . .
O2 O 0.1277(8) 1.1461(6) 0.9993(6) 0.088(3) Uani 1 1 d . . . . .
C23 C 0.4406(8) 0.5393(8) 0.6268(7) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.445675 0.597557 0.614403 0.070 Uiso 1 1 calc R U . . .
C44 C 0.1092(8) 0.6258(6) 0.5790(5) 0.0467(18) Uani 1 1 d . . . . .
C18 C 0.1704(8) 1.0254(6) 0.6882(6) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.3949(8) 0.8624(6) 0.5775(5) 0.0462(18) Uani 1 1 d . . . . .
C38 C -0.0465(8) 0.7514(6) 0.6355(6) 0.0487(19) Uani 1 1 d . . . . .
O3 O 0.4200(9) 0.2654(6) 0.9772(8) 0.113(4) Uani 1 1 d . . . . .
C5 C 0.5565(8) 0.7301(6) 0.6330(6) 0.0471(19) Uani 1 1 d . . . . .
C12 C 0.3663(8) 0.9294(6) 0.7388(5) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.2812(9) 1.0185(6) 0.7320(6) 0.054(2) Uani 1 1 d . . . . .
C39 C -0.0023(8) 0.6928(6) 0.5641(5) 0.0495(19) Uani 1 1 d . . . . .
C56 C 0.1169(8) 0.9523(6) 0.8816(6) 0.051(2) Uani 1 1 d . . . . .
H56 H 0.067333 0.937132 0.844294 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5064(8) 0.7990(7) 0.5626(5) 0.0502(19) Uani 1 1 d . . . . .
C26 C 0.4304(13) 0.3689(8) 0.6654(8) 0.079(3) Uani 1 1 d . . . . .
H26 H 0.424568 0.310952 0.678137 0.095 Uiso 1 1 calc R U . . .
C43 C 0.1512(10) 0.5633(8) 0.5171(6) 0.065(3) Uani 1 1 d . . . . .
H43 H 0.225317 0.517939 0.524526 0.078 Uiso 1 1 calc R U . . .
C55 C 0.2232(8) 0.8875(6) 0.9051(5) 0.0461(19) Uani 1 1 d . . . . .
C36 C -0.1976(9) 0.8577(8) 0.7145(7) 0.067(3) Uani 1 1 d . . . . .
H36 H -0.273921 0.899570 0.718535 0.080 Uiso 1 1 calc R U . . .
C37 C -0.1623(9) 0.8141(8) 0.6396(7) 0.063(3) Uani 1 1 d . . . . .
H37 H -0.214491 0.826321 0.593020 0.075 Uiso 1 1 calc R U . . .
C45 C 0.2538(7) 0.7930(6) 0.8792(5) 0.0430(18) Uani 1 1 d . . . . .
C33 C 0.1480(8) 0.5342(7) 0.7432(6) 0.051(2) Uani 1 1 d . . . . .
C48 C 0.3164(8) 0.5447(6) 0.9036(5) 0.049(2) Uani 1 1 d . . . . .
C58 C 0.1531(10) 1.0622(7) 0.9659(7) 0.061(2) Uani 1 1 d . . . . .
C19 C 0.0782(10) 1.1055(7) 0.6667(8) 0.067(3) Uani 1 1 d . . . . .
H19 H 0.082967 1.161948 0.679445 0.081 Uiso 1 1 calc R U . . .
C47 C 0.2850(8) 0.6434(6) 0.8793(5) 0.0437(17) Uani 1 1 d . . . . .
C13 C 0.4732(9) 0.9198(7) 0.7810(6) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.532815 0.862630 0.785708 0.066 Uiso 1 1 calc R U . . .
C57 C 0.0791(9) 1.0398(7) 0.9107(6) 0.057(2) Uani 1 1 d . . . . .
H57 H 0.005833 1.082299 0.893387 0.069 Uiso 1 1 calc R U . . .
C1 C 0.5249(7) 0.6824(6) 0.7723(6) 0.0494(19) Uani 1 1 d . . . . .
H1 H 0.474845 0.688441 0.818604 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2315(9) 0.4463(6) 0.7333(6) 0.057(2) Uani 1 1 d . . . . .
C10 C 0.3469(10) 0.9346(8) 0.5149(6) 0.064(3) Uani 1 1 d . . . . .
H10 H 0.271811 0.977170 0.521739 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5672(9) 0.8071(8) 0.4870(6) 0.065(3) Uani 1 1 d . . . . .
H7 H 0.640797 0.763656 0.477749 0.078 Uiso 1 1 calc R U . . .
C2 C 0.6388(9) 0.6193(7) 0.7796(7) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.664865 0.583357 0.830335 0.074 Uiso 1 1 calc R U . . .
C46 C 0.2758(9) 0.7133(7) 0.9314(5) 0.054(2) Uani 1 1 d . . . . .
H46 H 0.283001 0.707863 0.990631 0.065 Uiso 1 1 calc R U . . .
C60 C 0.2955(9) 0.9110(7) 0.9600(6) 0.059(2) Uani 1 1 d . . . . .
H60 H 0.368441 0.868102 0.977575 0.071 Uiso 1 1 calc R U . . .
C27 C 0.3405(9) 0.4456(7) 0.6865(7) 0.057(2) Uani 1 1 d . . . . .
C49 C 0.4225(9) 0.4821(7) 0.8790(7) 0.066(3) Uani 1 1 d . . . . .
H49 H 0.472408 0.502459 0.843496 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4048(11) 1.0812(8) 0.8087(7) 0.071(3) Uani 1 1 d . . . . .
H15 H 0.417457 1.130913 0.831956 0.086 Uiso 1 1 calc R U . . .
C14 C 0.4923(11) 0.9948(8) 0.8162(7) 0.070(3) Uani 1 1 d . . . . .
H14 H 0.563594 0.986708 0.844746 0.085 Uiso 1 1 calc R U . . .
C22 C 0.0684(9) 0.9385(8) 0.6243(6) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.066254 0.881888 0.609428 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6710(9) 0.6657(8) 0.6368(7) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.719053 0.660020 0.589298 0.075 Uiso 1 1 calc R U . . .
C24 C 0.5342(10) 0.4644(9) 0.6068(8) 0.078(3) Uani 1 1 d . . . . .
H24 H 0.601195 0.471135 0.580743 0.094 Uiso 1 1 calc R U . . .
C34 C -0.0057(8) 0.7772(7) 0.7735(6) 0.054(2) Uani 1 1 d . . . . .
H34 H 0.047878 0.765437 0.819231 0.065 Uiso 1 1 calc R U . . .
C40 C -0.0683(9) 0.6984(8) 0.4902(6) 0.064(3) Uani 1 1 d . . . . .
H40 H -0.141603 0.744445 0.480951 0.077 Uiso 1 1 calc R U . . .
C32 C 0.0439(10) 0.5382(9) 0.7883(7) 0.068(3) Uani 1 1 d . . . . .
H32 H -0.013337 0.594867 0.795937 0.081 Uiso 1 1 calc R U . . .
C3 C 0.7137(9) 0.6102(7) 0.7108(8) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.790395 0.568060 0.714083 0.083 Uiso 1 1 calc R U . . .
C53 C 0.2442(10) 0.5097(7) 0.9584(7) 0.063(2) Uani 1 1 d . . . . .
H53 H 0.173298 0.549678 0.977643 0.076 Uiso 1 1 calc R U . . .
C51 C 0.3823(11) 0.3582(7) 0.9571(8) 0.073(3) Uani 1 1 d . . . . .
C16 C 0.2999(10) 1.0926(7) 0.7666(7) 0.065(3) Uani 1 1 d . . . . .
H16 H 0.241172 1.150120 0.761372 0.078 Uiso 1 1 calc R U . . .
C52 C 0.2777(12) 0.4181(8) 0.9833(7) 0.075(3) Uani 1 1 d . . . . .
H52 H 0.228606 0.396283 1.018407 0.089 Uiso 1 1 calc R U . . .
C50 C 0.4549(10) 0.3916(7) 0.9058(9) 0.076(3) Uani 1 1 d . . . . .
H50 H 0.527411 0.351429 0.889305 0.091 Uiso 1 1 calc R U . . .
C59 C 0.2608(10) 0.9979(8) 0.9894(7) 0.071(3) Uani 1 1 d . . . . .
H59 H 0.311365 1.013080 1.025949 0.085 Uiso 1 1 calc R U . . .
C29 C 0.2132(12) 0.3660(8) 0.7665(8) 0.075(3) Uani 1 1 d . . . . .
H29 H 0.269045 0.308821 0.758540 0.090 Uiso 1 1 calc R U . . .
C35 C -0.1196(9) 0.8387(7) 0.7822(7) 0.064(3) Uani 1 1 d . . . . .
H35 H -0.142360 0.866368 0.833078 0.077 Uiso 1 1 calc R U . . .
C61 C 0.0115(13) 1.2123(8) 0.9798(10) 0.091(4) Uani 1 1 d . . . . .
H61A H 0.005385 1.231400 0.920047 0.136 Uiso 1 1 calc R U . . .
H61B H -0.000368 1.264643 1.012495 0.136 Uiso 1 1 calc R U . . .
H61C H -0.047966 1.184730 0.993897 0.136 Uiso 1 1 calc R U . . .
C21 C -0.0276(10) 1.0169(9) 0.6048(7) 0.074(3) Uani 1 1 d . . . . .
H21 H -0.094713 1.012931 0.577880 0.089 Uiso 1 1 calc R U . . .
C30 C 0.1129(13) 0.3725(10) 0.8104(9) 0.090(4) Uani 1 1 d . . . . .
H30 H 0.101128 0.319371 0.833664 0.108 Uiso 1 1 calc R U . . .
C42 C 0.0832(12) 0.5682(9) 0.4444(7) 0.080(3) Uani 1 1 d . . . . .
H42 H 0.111747 0.524920 0.404346 0.095 Uiso 1 1 calc R U . . .
C25 C 0.5257(12) 0.3770(8) 0.6268(9) 0.087(4) Uani 1 1 d . . . . .
H25 H 0.586908 0.324665 0.613058 0.104 Uiso 1 1 calc R U . . .
C41 C -0.0237(11) 0.6345(10) 0.4304(7) 0.078(3) Uani 1 1 d . . . . .
H41 H -0.067183 0.637224 0.380707 0.094 Uiso 1 1 calc R U . . .
C9 C 0.4114(12) 0.9428(9) 0.4422(7) 0.082(3) Uani 1 1 d . . . . .
H9 H 0.380757 0.993181 0.403035 0.099 Uiso 1 1 calc R U . . .
C31 C 0.0268(13) 0.4584(10) 0.8211(8) 0.087(4) Uani 1 1 d . . . . .
H31 H -0.042110 0.461672 0.850480 0.104 Uiso 1 1 calc R U . . .
C8 C 0.5190(11) 0.8782(9) 0.4275(7) 0.077(3) Uani 1 1 d . . . . .
H8 H 0.558733 0.882844 0.377320 0.093 Uiso 1 1 calc R U . . .
C20 C -0.0240(12) 1.1004(9) 0.6251(8) 0.084(4) Uani 1 1 d . . . . .
H20 H -0.088239 1.153509 0.611590 0.101 Uiso 1 1 calc R U . . .
C54 C 0.3445(16) 0.2273(9) 1.0198(12) 0.114(6) Uani 1 1 d . . . A 2
H54A H 0.313145 0.261374 1.068369 0.171 Uiso 1 1 calc R U . A 2
H54B H 0.387444 0.164539 1.038636 0.171 Uiso 1 1 calc R U . A 2
H54C H 0.280358 0.229407 0.982170 0.171 Uiso 1 1 calc R U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.147(6) . ?
Ir1 N2 2.050(7) . ?
Ir1 N1 2.064(7) . ?
Ir1 N5 2.201(6) . ?
Ir1 C11 2.011(9) . ?
Ir1 C12 1.993(9) . ?
Ir2 O1 2.143(6) . ?
Ir2 N3 1.997(8) . ?
Ir2 N4 2.038(7) . ?
Ir2 N6 2.187(6) . ?
Ir2 C44 2.019(8) . ?
Ir2 C33 2.007(9) . ?
N3 C23 1.387(13) . ?
N3 C27 1.354(13) . ?
N2 C18 1.367(12) . ?
N2 C22 1.350(13) . ?
N4 C38 1.344(12) . ?
N4 C34 1.346(11) . ?
N1 C5 1.344(11) . ?
N1 C1 1.334(11) . ?
N6 N5 1.397(8) . ?
N6 C47 1.358(10) . ?
N5 C45 1.351(10) . ?
O2 C58 1.373(12) . ?
O2 C61 1.442(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(14) . ?
C44 C39 1.397(12) . ?
C44 C43 1.391(13) . ?
C18 C17 1.462(14) . ?
C18 C19 1.376(13) . ?
C11 C6 1.396(13) . ?
C11 C10 1.403(13) . ?
C38 C39 1.476(13) . ?
C38 C37 1.404(13) . ?
O3 C51 1.367(13) . ?
O3 C54 1.380(19) . ?
C5 C6 1.460(13) . ?
C5 C4 1.397(13) . ?
C12 C17 1.411(13) . ?
C12 C13 1.399(13) . ?
C17 C16 1.385(14) . ?
C39 C40 1.387(13) . ?
C56 H56 0.9300 . ?
C56 C55 1.362(12) . ?
C56 C57 1.386(13) . ?
C6 C7 1.409(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(16) . ?
C26 C25 1.325(19) . ?
C43 H43 0.9300 . ?
C43 C42 1.387(15) . ?
C55 C45 1.472(12) . ?
C55 C60 1.372(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(16) . ?
C36 C35 1.366(15) . ?
C37 H37 0.9300 . ?
C45 C46 1.381(13) . ?
C33 C28 1.411(14) . ?
C33 C32 1.414(14) . ?
C48 C47 1.468(12) . ?
C48 C49 1.387(14) . ?
C48 C53 1.420(13) . ?
C58 C57 1.380(14) . ?
C58 C59 1.371(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.414(18) . ?
C47 C46 1.377(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(14) . ?
C57 H57 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.384(13) . ?
C28 C27 1.490(15) . ?
C28 C29 1.396(14) . ?
C10 H10 0.9300 . ?
C10 C9 1.396(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.361(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(16) . ?
C46 H46 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.381(15) . ?
C49 H49 0.9300 . ?
C49 C50 1.358(14) . ?
C15 H15 0.9300 . ?
C15 C14 1.394(17) . ?
C15 C16 1.371(17) . ?
C14 H14 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.379(14) . ?
C4 H4 0.9300 . ?
C4 C3 1.386(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.404(18) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(16) . ?
C32 H32 0.9300 . ?
C32 C31 1.382(16) . ?
C3 H3 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.367(15) . ?
C51 C52 1.366(17) . ?
C51 C50 1.380(17) . ?
C16 H16 0.9300 . ?
C52 H52 0.9300 . ?
C50 H50 0.9300 . ?
C59 H59 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.358(19) . ?
C35 H35 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.366(18) . ?
C30 H30 0.9300 . ?
C30 C31 1.40(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.351(17) . ?
C25 H25 0.9300 . ?
C41 H41 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.369(17) . ?
C31 H31 0.9300 . ?
C8 H8 0.9300 . ?
C20 H20 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ir1 N5 81.0(2) . . ?
N2 Ir1 O1 94.6(3) . . ?
N2 Ir1 N1 172.3(3) . . ?
N2 Ir1 N5 94.7(2) . . ?
N1 Ir1 O1 90.8(3) . . ?
N1 Ir1 N5 91.6(2) . . ?
C11 Ir1 O1 91.2(3) . . ?
C11 Ir1 N2 94.4(3) . . ?
C11 Ir1 N1 79.9(3) . . ?
C11 Ir1 N5 168.4(3) . . ?
C12 Ir1 O1 174.7(3) . . ?
C12 Ir1 N2 80.2(3) . . ?
C12 Ir1 N1 94.2(3) . . ?
C12 Ir1 N5 100.6(3) . . ?
C12 Ir1 C11 88.0(3) . . ?
O1 Ir2 N6 81.4(2) . . ?
N3 Ir2 O1 95.1(3) . . ?
N3 Ir2 N4 171.3(3) . . ?
N3 Ir2 N6 94.9(3) . . ?
N3 Ir2 C44 93.3(3) . . ?
N3 Ir2 C33 80.1(4) . . ?
N4 Ir2 O1 90.5(3) . . ?
N4 Ir2 N6 92.6(3) . . ?
C44 Ir2 O1 90.9(3) . . ?
C44 Ir2 N4 79.9(3) . . ?
C44 Ir2 N6 169.3(3) . . ?
C33 Ir2 O1 175.1(3) . . ?
C33 Ir2 N4 94.2(3) . . ?
C33 Ir2 N6 99.5(3) . . ?
C33 Ir2 C44 88.8(3) . . ?
Ir2 O1 Ir1 124.6(3) . . ?
C23 N3 Ir2 125.4(7) . . ?
C27 N3 Ir2 119.2(7) . . ?
C27 N3 C23 115.4(9) . . ?
C18 N2 Ir1 115.4(6) . . ?
C22 N2 Ir1 123.4(7) . . ?
C22 N2 C18 120.9(8) . . ?
C38 N4 Ir2 116.2(6) . . ?
C38 N4 C34 118.7(8) . . ?
C34 N4 Ir2 125.0(6) . . ?
C5 N1 Ir1 115.0(6) . . ?
C1 N1 Ir1 124.0(6) . . ?
C1 N1 C5 120.8(8) . . ?
N5 N6 Ir2 115.4(4) . . ?
C47 N6 Ir2 130.6(6) . . ?
C47 N6 N5 107.6(6) . . ?
N6 N5 Ir1 116.0(5) . . ?
C45 N5 Ir1 127.8(5) . . ?
C45 N5 N6 107.7(6) . . ?
C58 O2 C61 116.8(10) . . ?
N3 C23 H23 118.5 . . ?
C24 C23 N3 123.0(11) . . ?
C24 C23 H23 118.5 . . ?
C39 C44 Ir2 114.3(6) . . ?
C43 C44 Ir2 128.3(7) . . ?
C43 C44 C39 117.2(8) . . ?
N2 C18 C17 114.0(8) . . ?
N2 C18 C19 120.1(10) . . ?
C19 C18 C17 125.9(10) . . ?
C6 C11 Ir1 114.5(6) . . ?
C6 C11 C10 117.4(8) . . ?
C10 C11 Ir1 128.0(7) . . ?
N4 C38 C39 114.1(8) . . ?
N4 C38 C37 121.3(9) . . ?
C37 C38 C39 124.3(9) . . ?
C51 O3 C54 119.0(13) . . ?
N1 C5 C6 114.9(8) . . ?
N1 C5 C4 119.5(9) . . ?
C4 C5 C6 125.5(9) . . ?
C17 C12 Ir1 115.4(7) . . ?
C13 C12 Ir1 128.3(7) . . ?
C13 C12 C17 116.3(9) . . ?
C12 C17 C18 114.6(8) . . ?
C16 C17 C18 122.9(9) . . ?
C16 C17 C12 122.5(10) . . ?
C44 C39 C38 114.5(8) . . ?
C40 C39 C44 121.9(9) . . ?
C40 C39 C38 123.5(9) . . ?
C55 C56 H56 118.4 . . ?
C55 C56 C57 123.2(9) . . ?
C57 C56 H56 118.4 . . ?
C11 C6 C5 115.0(8) . . ?
C11 C6 C7 120.9(9) . . ?
C7 C6 C5 123.9(9) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(12) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.4(10) . . ?
C42 C43 H43 119.8 . . ?
C56 C55 C45 120.9(8) . . ?
C56 C55 C60 117.8(9) . . ?
C60 C55 C45 121.1(8) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(10) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 C38 118.8(9) . . ?
C36 C37 H37 120.6 . . ?
N5 C45 C55 123.3(8) . . ?
N5 C45 C46 108.9(7) . . ?
C46 C45 C55 127.6(8) . . ?
C28 C33 Ir2 114.1(7) . . ?
C28 C33 C32 117.2(9) . . ?
C32 C33 Ir2 128.6(8) . . ?
C49 C48 C47 121.3(8) . . ?
C49 C48 C53 116.9(9) . . ?
C53 C48 C47 121.7(9) . . ?
O2 C58 C57 124.6(10) . . ?
C59 C58 O2 116.2(10) . . ?
C59 C58 C57 119.2(9) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.9(11) . . ?
C20 C19 H19 120.5 . . ?
N6 C47 C48 123.1(7) . . ?
N6 C47 C46 108.7(8) . . ?
C46 C47 C48 128.0(8) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(10) . . ?
C14 C13 H13 119.4 . . ?
C56 C57 H57 120.9 . . ?
C58 C57 C56 118.2(9) . . ?
C58 C57 H57 120.9 . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(9) . . ?
C2 C1 H1 119.2 . . ?
C33 C28 C27 115.2(8) . . ?
C29 C28 C33 121.9(10) . . ?
C29 C28 C27 122.8(10) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(10) . . ?
C9 C10 H10 119.9 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(10) . . ?
C8 C7 H7 119.8 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(9) . . ?
C3 C2 H2 120.3 . . ?
C45 C46 H46 126.4 . . ?
C47 C46 C45 107.1(7) . . ?
C47 C46 H46 126.4 . . ?
C55 C60 H60 119.8 . . ?
C55 C60 C59 120.4(10) . . ?
C59 C60 H60 119.8 . . ?
N3 C27 C26 123.4(11) . . ?
N3 C27 C28 110.9(9) . . ?
C26 C27 C28 125.7(10) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.3(10) . . ?
C50 C49 H49 119.4 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.6(10) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(10) . . ?
C15 C14 H14 119.9 . . ?
N2 C22 H22 119.8 . . ?
N2 C22 C21 120.4(11) . . ?
C21 C22 H22 119.8 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(10) . . ?
C3 C4 H4 119.8 . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.7(11) . . ?
C25 C24 H24 121.1 . . ?
N4 C34 H34 118.6 . . ?
N4 C34 C35 122.8(9) . . ?
C35 C34 H34 118.6 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.1(10) . . ?
C41 C40 H40 120.5 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.4(12) . . ?
C31 C32 H32 119.8 . . ?
C2 C3 C4 118.2(10) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.8(11) . . ?
C52 C53 H53 119.6 . . ?
O3 C51 C52 124.1(12) . . ?
O3 C51 C50 116.9(12) . . ?
C52 C51 C50 119.0(10) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.1(11) . . ?
C15 C16 H16 119.9 . . ?
C53 C52 C51 120.8(11) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C49 C50 C51 121.2(11) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C58 C59 C60 121.3(10) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(12) . . ?
C30 C29 H29 120.4 . . ?
C36 C35 C34 118.7(10) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
O2 C61 H61A 109.5 . . ?
O2 C61 H61B 109.5 . . ?
O2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(11) . . ?
C20 C21 H21 120.0 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(11) . . ?
C31 C30 H30 119.6 . . ?
C43 C42 H42 119.3 . . ?
C41 C42 C43 121.4(11) . . ?
C41 C42 H42 119.3 . . ?
C26 C25 C24 120.1(11) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(10) . . ?
C42 C41 H41 120.0 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.3(11) . . ?
C8 C9 H9 119.3 . . ?
C32 C31 C30 120.3(13) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C7 C8 C9 119.5(10) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(10) . . ?
C21 C20 H20 120.3 . . ?
O3 C54 H54A 109.5 . . ?
O3 C54 H54B 109.5 . . ?
O3 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N2 C18 C17 -6.1(10) . . . . ?
Ir1 N2 C18 C19 171.1(7) . . . . ?
Ir1 N2 C22 C21 -173.2(8) . . . . ?
Ir1 N1 C5 C6 3.4(9) . . . . ?
Ir1 N1 C5 C4 180.0(7) . . . . ?
Ir1 N1 C1 C2 -178.0(7) . . . . ?
Ir1 N5 C45 C55 42.2(11) . . . . ?
Ir1 N5 C45 C46 -143.6(7) . . . . ?
Ir1 C11 C6 C5 -8.4(10) . . . . ?
Ir1 C11 C6 C7 176.0(7) . . . . ?
Ir1 C11 C10 C9 -178.1(9) . . . . ?
Ir1 C12 C17 C18 1.3(10) . . . . ?
Ir1 C12 C17 C16 179.2(7) . . . . ?
Ir1 C12 C13 C14 -179.3(8) . . . . ?
Ir2 N3 C23 C24 -174.3(8) . . . . ?
Ir2 N3 C27 C26 172.3(8) . . . . ?
Ir2 N3 C27 C28 -6.1(10) . . . . ?
Ir2 N4 C38 C39 3.7(10) . . . . ?
Ir2 N4 C38 C37 178.0(8) . . . . ?
Ir2 N4 C34 C35 -176.5(8) . . . . ?
Ir2 N6 N5 Ir1 -56.7(5) . . . . ?
Ir2 N6 N5 C45 152.6(5) . . . . ?
Ir2 N6 C47 C48 36.2(12) . . . . ?
Ir2 N6 C47 C46 -148.5(7) . . . . ?
Ir2 C44 C39 C38 -8.9(10) . . . . ?
Ir2 C44 C39 C40 175.5(8) . . . . ?
Ir2 C44 C43 C42 -176.5(9) . . . . ?
Ir2 C33 C28 C27 2.7(10) . . . . ?
Ir2 C33 C28 C29 -178.2(7) . . . . ?
Ir2 C33 C32 C31 178.1(8) . . . . ?
N3 C23 C24 C25 -0.7(17) . . . . ?
N2 C18 C17 C12 3.2(11) . . . . ?
N2 C18 C17 C16 -174.7(8) . . . . ?
N2 C18 C19 C20 3.7(16) . . . . ?
N2 C22 C21 C20 1.3(17) . . . . ?
N4 C38 C39 C44 3.4(11) . . . . ?
N4 C38 C39 C40 179.0(9) . . . . ?
N4 C38 C37 C36 -1.0(16) . . . . ?
N4 C34 C35 C36 -1.4(16) . . . . ?
N1 C5 C6 C11 3.2(11) . . . . ?
N1 C5 C6 C7 178.6(9) . . . . ?
N1 C5 C4 C3 -3.3(16) . . . . ?
N1 C1 C2 C3 0.0(15) . . . . ?
N6 N5 C45 C55 -171.7(7) . . . . ?
N6 N5 C45 C46 2.6(9) . . . . ?
N6 C47 C46 C45 0.2(12) . . . . ?
N5 N6 C47 C48 -173.9(8) . . . . ?
N5 N6 C47 C46 1.3(10) . . . . ?
N5 C45 C46 C47 -1.7(11) . . . . ?
O2 C58 C57 C56 179.6(10) . . . . ?
O2 C58 C59 C60 179.7(11) . . . . ?
C23 N3 C27 C26 -6.4(14) . . . . ?
C23 N3 C27 C28 175.1(8) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C44 C39 C40 C41 1.5(16) . . . . ?
C44 C43 C42 C41 2(2) . . . . ?
C18 N2 C22 C21 0.5(14) . . . . ?
C18 C17 C16 C15 178.5(9) . . . . ?
C18 C19 C20 C21 -1.9(18) . . . . ?
C11 C6 C7 C8 1.1(15) . . . . ?
C11 C10 C9 C8 4(2) . . . . ?
C38 N4 C34 C35 0.4(14) . . . . ?
C38 C39 C40 C41 -173.8(10) . . . . ?
O3 C51 C52 C53 -178.0(11) . . . . ?
O3 C51 C50 C49 176.8(11) . . . . ?
C5 N1 C1 C2 -2.1(13) . . . . ?
C5 C6 C7 C8 -174.0(10) . . . . ?
C5 C4 C3 C2 1.3(17) . . . . ?
C12 C17 C16 C15 0.8(15) . . . . ?
C12 C13 C14 C15 -0.9(16) . . . . ?
C17 C18 C19 C20 -179.3(10) . . . . ?
C17 C12 C13 C14 1.6(14) . . . . ?
C39 C44 C43 C42 -0.5(16) . . . . ?
C39 C38 C37 C36 172.7(10) . . . . ?
C39 C40 C41 C42 -0.4(19) . . . . ?
C56 C55 C45 N5 55.7(12) . . . . ?
C56 C55 C45 C46 -117.4(11) . . . . ?
C56 C55 C60 C59 -0.4(14) . . . . ?
C6 C11 C10 C9 -1.9(15) . . . . ?
C6 C5 C4 C3 172.9(10) . . . . ?
C6 C7 C8 C9 1.0(19) . . . . ?
C43 C44 C39 C38 174.6(9) . . . . ?
C43 C44 C39 C40 -1.1(14) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C55 C56 C57 C58 0.2(15) . . . . ?
C55 C45 C46 C47 172.2(8) . . . . ?
C55 C60 C59 C58 1.0(17) . . . . ?
C37 C38 C39 C44 -170.7(9) . . . . ?
C37 C38 C39 C40 4.9(15) . . . . ?
C37 C36 C35 C34 1.2(18) . . . . ?
C45 C55 C60 C59 -174.5(9) . . . . ?
C33 C28 C27 N3 2.1(12) . . . . ?
C33 C28 C27 C26 -176.4(10) . . . . ?
C33 C28 C29 C30 -0.8(16) . . . . ?
C33 C32 C31 C30 0.3(18) . . . . ?
C48 C47 C46 C45 175.1(8) . . . . ?
C48 C49 C50 C51 1.4(19) . . . . ?
C48 C53 C52 C51 1.1(17) . . . . ?
C19 C18 C17 C12 -173.9(9) . . . . ?
C19 C18 C17 C16 8.2(15) . . . . ?
C47 N6 N5 Ir1 148.3(6) . . . . ?
C47 N6 N5 C45 -2.4(8) . . . . ?
C47 C48 C49 C50 175.9(10) . . . . ?
C47 C48 C53 C52 -177.1(9) . . . . ?
C13 C12 C17 C18 -179.5(8) . . . . ?
C13 C12 C17 C16 -1.6(13) . . . . ?
C57 C56 C55 C45 173.9(9) . . . . ?
C57 C56 C55 C60 -0.2(14) . . . . ?
C57 C58 C59 C60 -1.0(17) . . . . ?
C1 N1 C5 C6 -172.8(8) . . . . ?
C1 N1 C5 C4 3.7(13) . . . . ?
C1 C2 C3 C4 0.4(17) . . . . ?
C28 C33 C32 C31 0.3(15) . . . . ?
C28 C29 C30 C31 1.4(19) . . . . ?
C10 C11 C6 C5 174.9(8) . . . . ?
C10 C11 C6 C7 -0.7(13) . . . . ?
C10 C9 C8 C7 -4(2) . . . . ?
C60 C55 C45 N5 -130.5(9) . . . . ?
C60 C55 C45 C46 56.5(13) . . . . ?
C27 N3 C23 C24 4.4(14) . . . . ?
C27 C26 C25 C24 -1(2) . . . . ?
C27 C28 C29 C30 178.2(10) . . . . ?
C49 C48 C47 N6 62.3(12) . . . . ?
C49 C48 C47 C46 -111.9(12) . . . . ?
C49 C48 C53 C52 -1.7(15) . . . . ?
C14 C15 C16 C17 0.0(16) . . . . ?
C22 N2 C18 C17 179.6(8) . . . . ?
C22 N2 C18 C19 -3.1(14) . . . . ?
C22 C21 C20 C19 -0.6(19) . . . . ?
C4 C5 C6 C11 -173.1(9) . . . . ?
C4 C5 C6 C7 2.3(15) . . . . ?
C34 N4 C38 C39 -173.4(8) . . . . ?
C34 N4 C38 C37 0.9(13) . . . . ?
C32 C33 C28 C27 -179.1(8) . . . . ?
C32 C33 C28 C29 0.0(14) . . . . ?
C53 C48 C47 N6 -122.4(10) . . . . ?
C53 C48 C47 C46 63.3(14) . . . . ?
C53 C48 C49 C50 0.4(15) . . . . ?
C16 C15 C14 C13 0.1(17) . . . . ?
C52 C51 C50 C49 -2.0(19) . . . . ?
C50 C51 C52 C53 0.8(18) . . . . ?
C59 C58 C57 C56 0.4(15) . . . . ?
C29 C28 C27 N3 -177.0(9) . . . . ?
C29 C28 C27 C26 4.5(16) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C35 C36 C37 C38 -0.1(18) . . . . ?
C61 O2 C58 C57 4.9(16) . . . . ?
C61 O2 C58 C59 -175.8(11) . . . . ?
C25 C26 C27 N3 4.8(18) . . . . ?
C25 C26 C27 C28 -177.0(11) . . . . ?
C54 O3 C51 C52 6(2) . . . . ?
C54 O3 C51 C50 -172.5(13) . . . . ?

_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 -0.246 0.234 0.782 169.1 49.5 '0.5 CH2Cl2,1 1CH3OH'
2 0.000 0.500 0.000 21.3 0.0 '2 ?'
3 0.246 0.766 0.218 169.1 50.6 '0.5 CH2Cl2,1 1CH3OH'

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.247
_oxdiff_exptl_absorpt_empirical_full_min 0.615
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(4)
2 0.22(1)
3 0.24(4)

_twin_special_details            
;
Component 2 rotated by 179.9285° 
around [-0.00 0.00 1.00] (reciprocal) or [0.03 -0.08 1.00] (direct)
;
