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

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

data_tx1000
_database_code_depnum_ccdc_archive 'CCDC 2024173'
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H36 Ir N4 O4, C6'
_chemical_formula_sum            'C53 H36 Ir N4 O4'
_chemical_formula_weight         985.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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'
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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.6837(5)
_cell_length_b                   14.4095(4)
_cell_length_c                   18.9429(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.067(3)
_cell_angle_gamma                90
_cell_volume                     4726.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14867
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.3000
_cell_measurement_theta_min      3.9610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.635
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -66.00   0.50    0.20    --  -46.95-134.00-163.00   54
  2  ω   -118.00 -64.00   0.50    0.20    --  -46.95-135.00  17.00  108
  3  ω    -98.00 -57.00   0.50    0.20    --  -46.95 135.00  83.00   82
  4  ω     41.00  99.00   0.50    0.20    --   46.95-135.00  17.00  116
  5  ω     53.00  79.00   0.50    0.20    --   46.95-134.00-163.00   52
  6  ω     71.00  99.00   0.50    0.20    --   46.95 135.00  83.00   56
  7  ω   -140.00-115.00   0.50    0.80    --  -99.00-135.00  17.00   50
  8  ω    -99.00 -74.00   0.50    0.80    --  -99.00 134.00 -96.00   50
  9  ω   -124.00 -56.00   0.50    0.80    --  -99.00 135.00  83.00  136
 10  ω     71.00  97.00   0.50    0.80    --  103.25-134.00-163.00   52
 11  ω     96.00 121.00   0.50    0.80    --  103.25 135.00  83.00   50
 12  ω     32.00 123.00   0.50    0.80    --  103.25-135.00  17.00  182
 13  ω     86.00 128.00   0.50    0.80    --  103.25 134.00 -96.00   84
 14  ω   -118.00 -75.00   0.50    0.20    --  -46.95-125.00-120.00   86
 15  ω   -118.00 -24.00   0.50    0.20    --  -46.95 -77.00  30.00  188
 16  ω     36.00 119.00   0.50    0.20    --   46.95  38.00-180.00  166
 17  ω   -111.00 -86.00   0.50    0.80    --  -99.00 -30.00 -90.00   50
 18  ω   -115.00 -83.00   0.50    0.80    --  -99.00  61.00 120.00   64
 19  ω     97.00 168.00   0.50    0.80    --  103.25  30.00 -90.00  142
 20  ω     32.00 126.00   0.50    0.80    --  103.25 -77.00   0.00  188
 21  ω     48.00  74.00   0.50    0.80    --  103.25 -94.00-180.00   52
 22  ω     91.00 168.00   0.50    0.80    --  103.25  45.00 -60.00  154
 23  ω     76.00 108.00   0.50    0.80    --  103.25 -94.00-180.00   64
 24  ω     33.00 115.00   0.50    0.80    --  103.25 -45.00 120.00  164
 25  ω     28.00 115.00   0.50    0.80    --  103.25 -30.00 -30.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075612000
_diffrn_orient_matrix_UB_12      -0.0682443000
_diffrn_orient_matrix_UB_13      0.0649993000
_diffrn_orient_matrix_UB_21      -0.0067968000
_diffrn_orient_matrix_UB_22      -0.0823299000
_diffrn_orient_matrix_UB_23      -0.0540664000
_diffrn_orient_matrix_UB_31      0.0883906000
_diffrn_orient_matrix_UB_32      -0.0000743000
_diffrn_orient_matrix_UB_33      0.0235159000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6809
_reflns_number_total             9480
_reflns_odcompleteness_completeness 99.79
_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.997
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          2.194
_refine_ls_shift/su_mean         0.059
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²+9.5504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C26(H26), C12(H12), C25(H25), C29(H29), C21(H21), C30(H30),
 C13(H13), C20(H20), C1(H1), C4(H4), C19(H19), C18(H18), C3(H3), C2(H2),
 C36(H36), C41(H41), C44(H44), C39(H39)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C17(H17A,H17B,H17C), C40(H40A,H40B,H40C), C47(H47A,H47B,
 H47C)
2.e :
 C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.66178(2) 0.75003(2) 0.55850(2) 0.05316(12) Uani 1 1 d . . . . .
O2 O 0.4745(2) 0.5244(2) 0.34497(18) 0.0522(8) Uani 1 1 d . . . . .
O1 O 0.4757(2) 0.9749(3) 0.63557(19) 0.0547(8) Uani 1 1 d . . . . .
O3 O 0.7558(3) 0.7611(3) 0.6698(3) 0.0671(12) Uani 1 1 d . . . . .
O4 O 0.7502(3) 0.7381(3) 0.5110(3) 0.0677(12) Uani 1 1 d . . . . .
N1 N 0.6562(2) 0.8909(4) 0.5517(2) 0.0531(11) Uani 1 1 d . . . . .
N3 N 0.6565(2) 0.6092(3) 0.5621(2) 0.0523(10) Uani 1 1 d . . . . .
N4 N 0.3839(3) 0.4633(3) 0.2318(2) 0.0566(10) Uani 1 1 d . . . . .
N2 N 0.3849(3) 1.0354(3) 0.6814(3) 0.0606(11) Uani 1 1 d . . . . .
C7 C 0.5782(3) 0.7712(4) 0.5995(3) 0.0512(12) Uani 1 1 d . . . . .
C24 C 0.5772(4) 0.7272(4) 0.4569(3) 0.0526(12) Uani 1 1 d . . . . .
C23 C 0.5567(3) 0.6333(4) 0.4412(3) 0.0492(11) Uani 1 1 d . . . . .
C27 C 0.4610(3) 0.6807(4) 0.3185(3) 0.0502(12) Uani 1 1 d . . . . .
C28 C 0.4076(3) 0.6293(4) 0.2538(3) 0.0518(11) Uani 1 1 d . . . . .
C10 C 0.4626(3) 0.8183(4) 0.6521(3) 0.0526(12) Uani 1 1 d . . . . .
C6 C 0.5582(3) 0.8660(4) 0.5998(3) 0.0528(12) Uani 1 1 d . . . . .
C16 C 0.5004(3) 0.8863(4) 0.6268(3) 0.0514(12) Uani 1 1 d . . . . .
C22 C 0.6007(3) 0.5665(4) 0.4998(3) 0.0498(11) Uani 1 1 d . . . . .
C11 C 0.4090(3) 0.8691(4) 0.6771(3) 0.0534(12) Uani 1 1 d . . . . .
C33 C 0.4992(3) 0.6127(4) 0.3716(3) 0.0493(11) Uani 1 1 d . . . . .
C8 C 0.5417(3) 0.7044(4) 0.6266(3) 0.0572(13) Uani 1 1 d . . . . .
H8 H 0.556719 0.642686 0.627753 0.069 Uiso 1 1 calc R . . . .
C32 C 0.4178(3) 0.5362(4) 0.2727(3) 0.0523(11) Uani 1 1 d . . . . .
C9 C 0.4838(4) 0.7269(4) 0.6519(3) 0.0560(13) Uani 1 1 d . . . . .
H9 H 0.459237 0.680718 0.668648 0.067 Uiso 1 1 calc R . . . .
C26 C 0.4821(4) 0.7731(4) 0.3338(3) 0.0544(13) Uani 1 1 d . . . . .
H26 H 0.458009 0.818910 0.298208 0.065 Uiso 1 1 calc R . . . .
C15 C 0.4193(3) 0.9624(4) 0.6661(3) 0.0541(12) Uani 1 1 d . . . . .
C12 C 0.3558(3) 0.8480(4) 0.7100(3) 0.0582(13) Uani 1 1 d . . . . .
H12 H 0.346129 0.787014 0.719923 0.070 Uiso 1 1 calc R . . . .
C5 C 0.6011(3) 0.9340(4) 0.5736(3) 0.0522(12) Uani 1 1 d . . . . .
C25 C 0.5392(3) 0.7957(4) 0.4025(3) 0.0550(12) Uani 1 1 d . . . . .
H25 H 0.553010 0.857602 0.413256 0.066 Uiso 1 1 calc R . . . .
C29 C 0.3536(3) 0.6509(4) 0.1815(3) 0.0562(13) Uani 1 1 d . . . . .
H29 H 0.343253 0.711816 0.164607 0.067 Uiso 1 1 calc R . . . .
C21 C 0.5919(3) 0.4721(4) 0.4982(3) 0.0545(12) Uani 1 1 d . . . . .
H21 H 0.555337 0.444345 0.455531 0.065 Uiso 1 1 calc R . . . .
C30 C 0.3161(3) 0.5759(4) 0.1361(3) 0.0588(13) Uani 1 1 d . . . . .
H30 H 0.280118 0.586955 0.087348 0.071 Uiso 1 1 calc R . . . .
C13 C 0.3180(3) 0.9218(4) 0.7275(3) 0.0612(14) Uani 1 1 d . . . . .
H13 H 0.282073 0.910289 0.749626 0.073 Uiso 1 1 calc R . . . .
C20 C 0.6362(4) 0.4173(4) 0.5585(3) 0.0608(13) Uani 1 1 d . . . . .
H20 H 0.630303 0.353124 0.557214 0.073 Uiso 1 1 calc R . . . .
C1 C 0.6979(4) 0.9445(4) 0.5235(3) 0.0617(14) Uani 1 1 d . . . . .
H1 H 0.733648 0.916314 0.506980 0.074 Uiso 1 1 calc R . . . .
C4 C 0.5929(3) 1.0277(4) 0.5694(3) 0.0580(13) Uani 1 1 d . . . . .
H4 H 0.556607 1.055298 0.585464 0.070 Uiso 1 1 calc R . . . .
C19 C 0.6903(4) 0.4617(5) 0.6216(3) 0.0675(15) Uani 1 1 d . . . . .
H19 H 0.720795 0.427249 0.663659 0.081 Uiso 1 1 calc R . . . .
C31 C 0.3311(3) 0.4859(4) 0.1619(3) 0.0581(13) Uani 1 1 d . . . . .
C18 C 0.6981(3) 0.5560(4) 0.6213(3) 0.0635(14) Uani 1 1 d . . . . .
H18 H 0.733912 0.584441 0.664106 0.076 Uiso 1 1 calc R . . . .
C14 C 0.3325(3) 1.0128(4) 0.7125(3) 0.0606(14) Uani 1 1 d . . . . .
C3 C 0.6365(4) 1.0828(4) 0.5420(3) 0.0631(14) Uani 1 1 d . . . . .
H3 H 0.630633 1.146940 0.539439 0.076 Uiso 1 1 calc R . . . .
C34 C 0.2911(4) 0.4049(5) 0.1128(3) 0.0727(17) Uani 1 1 d . . . . .
H34A H 0.328279 0.368113 0.101492 0.109 Uiso 1 1 calc GR . . . .
H34B H 0.252752 0.427339 0.066221 0.109 Uiso 1 1 calc GR . . . .
H34C H 0.266741 0.367626 0.139390 0.109 Uiso 1 1 calc GR . . . .
C2 C 0.6900(4) 1.0391(5) 0.5182(3) 0.0690(16) Uani 1 1 d . . . . .
H2 H 0.720275 1.074001 0.498667 0.083 Uiso 1 1 calc R . . . .
C35 C 0.8256(5) 0.7570(5) 0.6821(5) 0.081(2) Uani 1 1 d . . . . .
C17 C 0.2916(4) 1.0924(5) 0.7316(4) 0.0785(18) Uani 1 1 d . . . . .
H17A H 0.328457 1.130696 0.769498 0.118 Uiso 1 1 calc GR . . . .
H17B H 0.254453 1.069132 0.751021 0.118 Uiso 1 1 calc GR . . . .
H17C H 0.265696 1.128529 0.686617 0.118 Uiso 1 1 calc GR . . . .
C36 C 0.8592(5) 0.7475(5) 0.6273(5) 0.092(3) Uani 1 1 d . . . . .
H36 H 0.912923 0.747703 0.645701 0.110 Uiso 1 1 calc R . . . .
C37 C 0.8211(5) 0.7377(6) 0.5475(5) 0.089(2) Uani 1 1 d . . . . .
C38 C 0.8821(6) 0.7572(8) 0.7662(6) 0.123(5) Uani 1 1 d . . . . .
H38 H 0.933113 0.757864 0.762646 0.147 Uiso 1 1 calc R . . . .
C41 C 0.8796(8) 0.6572(15) 0.8051(6) 0.162(7) Uani 1 1 d . . . . .
H41 H 0.863817 0.654722 0.846095 0.194 Uiso 1 1 calc R . . . .
C44 C 0.8889(8) 0.611(2) 0.5010(13) 0.253(16) Uani 1 1 d . . . . .
H44 H 0.879054 0.579571 0.539437 0.304 Uiso 1 1 calc R . . . .
C43 C 0.8707(8) 0.7262(12) 0.5012(8) 0.152(5) Uani 1 1 d . . . . .
C40 C 0.8858(8) 0.9258(12) 0.7727(13) 0.225(12) Uani 1 1 d . . . . .
H40A H 0.836024 0.944492 0.737108 0.338 Uiso 1 1 calc GR . . . .
H40B H 0.921433 0.922289 0.747106 0.338 Uiso 1 1 calc GR . . . .
H40C H 0.904106 0.970356 0.813219 0.338 Uiso 1 1 calc GR . . . .
C47 C 0.8868(10) 0.8880(17) 0.4846(12) 0.242(14) Uani 1 1 d . . . . .
H47A H 0.835836 0.882937 0.446051 0.362 Uiso 1 1 calc GR . . . .
H47B H 0.917737 0.927550 0.466767 0.362 Uiso 1 1 calc GR . . . .
H47C H 0.883549 0.913850 0.530017 0.362 Uiso 1 1 calc GR . . . .
C39 C 0.8800(10) 0.8401(17) 0.8022(11) 0.257(16) Uani 1 1 d . . . . .
H39 H 0.874382 0.837877 0.848911 0.309 Uiso 1 1 calc R . . . .
C46 C 0.9231(14) 0.793(3) 0.5018(15) 0.45(3) Uani 1 1 d . . . . .
H46A H 0.944998 0.777737 0.464303 0.535 Uiso 1 1 calc R . . . .
H46B H 0.964733 0.794114 0.551463 0.535 Uiso 1 1 calc R . . . .
C42 C 0.8993(11) 0.5792(15) 0.7800(11) 0.200(8) Uani 1 1 d . . . . .
C48 C 0.156(2) 1.277(2) 0.749(2) 0.295(14) Uiso 1 1 d . . . . .
C52 C 0.139(2) 1.211(3) 0.988(3) 0.378(19) Uiso 1 1 d . . . . .
C51 C 0.090(2) 1.163(3) 0.909(3) 0.43(3) Uiso 1 1 d . . . . .
C45 C 0.9070(15) 0.568(2) 0.471(2) 0.38(2) Uani 1 1 d . . . . .
H45 H 0.924224 0.528038 0.442103 0.452 Uiso 1 1 calc R . . . .
C50 C 0.136(3) 1.216(4) 0.832(3) 0.45(3) Uiso 1 1 d . . . . .
C49 C 0.105(3) 1.309(4) 0.914(4) 0.53(3) Uiso 1 1 d . . . . .
C0AA C 0.122(2) 1.301(3) 0.822(3) 0.43(2) Uiso 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 O3 2.185(5) . ?
Ir1 O4 2.164(5) . ?
Ir1 N1 2.035(5) . ?
Ir1 N3 2.035(5) . ?
Ir1 C7 2.012(6) . ?
Ir1 C24 2.006(6) . ?
O2 C33 1.383(6) . ?
O2 C32 1.391(6) . ?
O1 C16 1.389(6) . ?
O1 C15 1.391(6) . ?
O3 C35 1.237(10) . ?
O4 C37 1.243(11) . ?
N1 C5 1.391(7) . ?
N1 C1 1.343(7) . ?
N3 C22 1.391(7) . ?
N3 C18 1.340(7) . ?
N4 C32 1.318(7) . ?
N4 C31 1.360(7) . ?
N2 C15 1.321(7) . ?
N2 C14 1.359(7) . ?
C7 C6 1.417(8) . ?
C7 C8 1.385(8) . ?
C24 C23 1.408(8) . ?
C24 C25 1.411(8) . ?
C23 C22 1.466(7) . ?
C23 C33 1.385(7) . ?
C27 C28 1.458(7) . ?
C27 C33 1.393(7) . ?
C27 C26 1.388(8) . ?
C28 C32 1.382(8) . ?
C28 C29 1.396(7) . ?
C10 C16 1.395(7) . ?
C10 C11 1.457(8) . ?
C10 C9 1.375(8) . ?
C6 C16 1.387(7) . ?
C6 C5 1.466(7) . ?
C22 C21 1.369(7) . ?
C11 C15 1.385(8) . ?
C11 C12 1.391(7) . ?
C8 C9 1.375(8) . ?
C26 C25 1.377(8) . ?
C12 C13 1.384(8) . ?
C5 C4 1.358(8) . ?
C29 C30 1.394(8) . ?
C21 C20 1.380(8) . ?
C30 C31 1.377(8) . ?
C13 C14 1.390(8) . ?
C20 C19 1.397(9) . ?
C1 C2 1.371(9) . ?
C4 C3 1.373(8) . ?
C19 C18 1.367(9) . ?
C31 C34 1.505(8) . ?
C14 C17 1.496(9) . ?
C3 C2 1.392(9) . ?
C35 C36 1.408(13) . ?
C35 C38 1.546(13) . ?
C36 C37 1.415(13) . ?
C37 C43 1.506(13) . ?
C38 C41 1.63(2) . ?
C38 C39 1.384(19) . ?
C41 C42 1.33(2) . ?
C44 C43 1.70(3) . ?
C44 C45 0.98(4) . ?
C43 C46 1.37(3) . ?
C40 C39 1.38(3) . ?
C47 C46 1.51(5) . ?
C48 C50 1.95(6) . ?
C48 C0AA 1.76(5) . ?
C52 C51 1.59(5) . ?
C50 C0AA 1.26(8) . ?
C49 C0AA 1.88(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ir1 O3 86.82(19) . . ?
N1 Ir1 O3 89.53(16) . . ?
N1 Ir1 O4 94.72(16) . . ?
N1 Ir1 N3 174.65(18) . . ?
N3 Ir1 O3 94.12(16) . . ?
N3 Ir1 O4 89.38(16) . . ?
C7 Ir1 O3 94.3(2) . . ?
C7 Ir1 O4 175.57(18) . . ?
C7 Ir1 N1 81.03(19) . . ?
C7 Ir1 N3 94.8(2) . . ?
C24 Ir1 O3 174.73(19) . . ?
C24 Ir1 O4 92.2(2) . . ?
C24 Ir1 N1 95.7(2) . . ?
C24 Ir1 N3 80.7(2) . . ?
C24 Ir1 C7 87.1(2) . . ?
C33 O2 C32 105.8(4) . . ?
C16 O1 C15 105.6(4) . . ?
C35 O3 Ir1 125.9(5) . . ?
C37 O4 Ir1 126.2(5) . . ?
C5 N1 Ir1 116.9(3) . . ?
C1 N1 Ir1 125.1(4) . . ?
C1 N1 C5 117.8(5) . . ?
C22 N3 Ir1 116.3(3) . . ?
C18 N3 Ir1 125.4(4) . . ?
C18 N3 C22 118.2(5) . . ?
C32 N4 C31 113.2(5) . . ?
C15 N2 C14 113.2(5) . . ?
C6 C7 Ir1 113.1(4) . . ?
C8 C7 Ir1 126.8(4) . . ?
C8 C7 C6 120.1(5) . . ?
C23 C24 Ir1 114.4(4) . . ?
C25 C24 Ir1 125.8(4) . . ?
C25 C24 C23 119.7(5) . . ?
C24 C23 C22 116.2(5) . . ?
C33 C23 C24 117.3(5) . . ?
C33 C23 C22 126.5(5) . . ?
C33 C27 C28 104.7(5) . . ?
C26 C27 C28 135.5(5) . . ?
C26 C27 C33 119.7(5) . . ?
C32 C28 C27 106.9(4) . . ?
C32 C28 C29 116.7(5) . . ?
C29 C28 C27 136.4(5) . . ?
C16 C10 C11 104.9(5) . . ?
C9 C10 C16 119.2(5) . . ?
C9 C10 C11 135.8(5) . . ?
C7 C6 C5 117.7(5) . . ?
C16 C6 C7 116.6(5) . . ?
C16 C6 C5 125.7(5) . . ?
O1 C16 C10 111.7(5) . . ?
O1 C16 C6 125.3(5) . . ?
C6 C16 C10 122.9(5) . . ?
N3 C22 C23 112.4(5) . . ?
C21 C22 N3 120.2(5) . . ?
C21 C22 C23 127.4(5) . . ?
C15 C11 C10 106.7(4) . . ?
C15 C11 C12 116.3(5) . . ?
C12 C11 C10 136.9(5) . . ?
O2 C33 C23 125.3(5) . . ?
O2 C33 C27 111.9(4) . . ?
C23 C33 C27 122.8(5) . . ?
C9 C8 C7 121.7(6) . . ?
N4 C32 O2 120.1(5) . . ?
N4 C32 C28 129.2(5) . . ?
C28 C32 O2 110.7(5) . . ?
C10 C9 C8 119.5(5) . . ?
C25 C26 C27 118.9(5) . . ?
N2 C15 O1 119.6(5) . . ?
N2 C15 C11 129.3(5) . . ?
C11 C15 O1 111.0(5) . . ?
C13 C12 C11 117.0(5) . . ?
N1 C5 C6 111.2(5) . . ?
C4 C5 N1 120.4(5) . . ?
C4 C5 C6 128.3(5) . . ?
C26 C25 C24 121.6(5) . . ?
C30 C29 C28 116.3(5) . . ?
C22 C21 C20 121.4(5) . . ?
C31 C30 C29 121.5(5) . . ?
C12 C13 C14 121.3(5) . . ?
C21 C20 C19 117.5(6) . . ?
N1 C1 C2 122.6(6) . . ?
C5 C4 C3 121.8(6) . . ?
C18 C19 C20 119.8(5) . . ?
N4 C31 C30 123.2(5) . . ?
N4 C31 C34 115.2(5) . . ?
C30 C31 C34 121.6(5) . . ?
N3 C18 C19 122.9(6) . . ?
N2 C14 C13 122.9(6) . . ?
N2 C14 C17 116.0(6) . . ?
C13 C14 C17 121.1(5) . . ?
C4 C3 C2 117.6(6) . . ?
C1 C2 C3 119.8(5) . . ?
O3 C35 C36 126.7(8) . . ?
O3 C35 C38 117.2(8) . . ?
C36 C35 C38 116.0(8) . . ?
C35 C36 C37 127.7(8) . . ?
O4 C37 C36 126.7(8) . . ?
O4 C37 C43 116.0(9) . . ?
C36 C37 C43 117.4(9) . . ?
C35 C38 C41 109.8(8) . . ?
C39 C38 C35 112.0(12) . . ?
C39 C38 C41 122.1(18) . . ?
C42 C41 C38 122.1(15) . . ?
C45 C44 C43 136(4) . . ?
C37 C43 C44 106.0(12) . . ?
C46 C43 C37 120.7(17) . . ?
C46 C43 C44 123(2) . . ?
C40 C39 C38 124(2) . . ?
C43 C46 C47 112(2) . . ?
C0AA C48 C50 39(3) . . ?
C0AA C50 C48 62(3) . . ?
C48 C0AA C49 166(4) . . ?
C50 C0AA C48 79(4) . . ?
C50 C0AA C49 91(4) . . ?

_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 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.771
