# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

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

data_r20191220c
_database_code_depnum_ccdc_archive 'CCDC 1973439'
loop_
_audit_author_name
_audit_author_address
Rong
;Nankai University
China
;
_audit_update_record             
;
2019-12-21 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2019-12-20
_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         'C37 H24 Ir N3 O2 S2'
_chemical_formula_sum            'C37 H24 Ir N3 O2 S2'
_chemical_formula_weight         798.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.3172(7)
_cell_length_b                   18.2065(7)
_cell_length_c                   12.7031(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.084(6)
_cell_angle_gamma                90
_cell_volume                     2999.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13611
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.7120
_cell_measurement_theta_min      1.9510
_shelx_estimated_absorpt_T_max   0.606
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    4.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28307
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         1.570
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    4.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    4.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    4.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057618000
_diffrn_orient_matrix_UB_12      -0.0382801000
_diffrn_orient_matrix_UB_13      -0.0057881000
_diffrn_orient_matrix_UB_21      0.0290351000
_diffrn_orient_matrix_UB_22      0.0071975000
_diffrn_orient_matrix_UB_23      -0.0323038000
_diffrn_orient_matrix_UB_31      0.0460094000
_diffrn_orient_matrix_UB_32      0.0002392000
_diffrn_orient_matrix_UB_33      0.0521916000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4390
_reflns_number_total             5295
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear (Rigaku,2008)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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 (Sheldrick, 2015)'
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.025
_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)+(0.0381P)²+3.2805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
;
_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 0.77499(2) 0.51886(2) 0.19942(2) 0.02321(8) Uani 1 1 d . . . . .
S1 S 0.62340(10) 0.52303(8) 0.24014(12) 0.0265(3) Uani 1 1 d . . . . .
S2 S 0.79368(10) 0.42706(8) 0.34822(11) 0.0271(3) Uani 1 1 d . . . . .
O1 O 0.4618(3) 0.2801(2) -0.1801(3) 0.0455(11) Uani 1 1 d . . . . .
O2 O 1.0084(3) 0.7013(3) 0.6906(3) 0.0488(12) Uani 1 1 d . . . . .
N1 N 0.6296(3) 0.4252(2) 0.4044(3) 0.0241(10) Uani 1 1 d . . . . .
N2 N 0.7262(3) 0.4370(2) 0.0779(3) 0.0246(10) Uani 1 1 d . . . . .
N3 N 0.8348(3) 0.6058(2) 0.3095(3) 0.0237(10) Uani 1 1 d . . . . .
C1 C 0.6303(4) 0.4085(3) 0.0302(4) 0.0279(12) Uani 1 1 d . . . . .
H1 H 0.580865 0.426485 0.055374 0.033 Uiso 1 1 calc R . . . .
C2 C 0.6006(4) 0.3539(3) -0.0540(4) 0.0290(13) Uani 1 1 d . . . . .
C3 C 0.6737(5) 0.3273(3) -0.0900(5) 0.0350(14) Uani 1 1 d . . . . .
H3 H 0.655868 0.290021 -0.147529 0.042 Uiso 1 1 calc R . . . .
C4 C 0.7719(5) 0.3557(3) -0.0412(5) 0.0348(14) Uani 1 1 d . . . . .
H4 H 0.822211 0.337794 -0.065011 0.042 Uiso 1 1 calc R . . . .
C5 C 0.7982(4) 0.4107(3) 0.0433(4) 0.0279(12) Uani 1 1 d . . . . .
C6 C 0.8993(4) 0.4444(3) 0.1022(4) 0.0269(12) Uani 1 1 d . . . . .
C7 C 0.9058(4) 0.5020(3) 0.1790(5) 0.0273(13) Uani 1 1 d . . . . .
C8 C 0.9999(4) 0.5391(3) 0.2328(5) 0.0355(14) Uani 1 1 d . . . . .
H8 H 1.006064 0.579215 0.283126 0.043 Uiso 1 1 calc R . . . .
C9 C 1.0835(4) 0.5180(3) 0.2137(5) 0.0377(14) Uani 1 1 d . . . . .
H9 H 1.146656 0.543975 0.251122 0.045 Uiso 1 1 calc R . . . .
C10 C 1.0781(4) 0.4595(4) 0.1411(5) 0.0392(15) Uani 1 1 d . . . . .
H10 H 1.137084 0.444363 0.130536 0.047 Uiso 1 1 calc R . . . .
C11 C 0.9857(4) 0.4242(3) 0.0852(5) 0.0342(14) Uani 1 1 d . . . . .
H11 H 0.980304 0.385065 0.033505 0.041 Uiso 1 1 calc R . . . .
C12 C 0.4947(4) 0.3244(3) -0.1024(5) 0.0349(14) Uani 1 1 d . . . . .
H12 H 0.449629 0.341344 -0.070258 0.042 Uiso 1 1 calc R . . . .
C13 C 0.8842(4) 0.6010(3) 0.4263(4) 0.0278(12) Uani 1 1 d . . . . .
H13 H 0.890652 0.554146 0.461663 0.033 Uiso 1 1 calc R . . . .
C14 C 0.9256(4) 0.6609(3) 0.4963(4) 0.0283(13) Uani 1 1 d . . . . .
C15 C 0.9169(4) 0.7288(3) 0.4448(5) 0.0364(15) Uani 1 1 d . . . . .
H15 H 0.945060 0.771046 0.491316 0.044 Uiso 1 1 calc R . . . .
C16 C 0.8676(5) 0.7351(3) 0.3264(5) 0.0354(14) Uani 1 1 d . . . . .
H16 H 0.862349 0.781615 0.290507 0.042 Uiso 1 1 calc R . . . .
C17 C 0.8251(4) 0.6727(3) 0.2585(4) 0.0263(12) Uani 1 1 d . . . . .
C18 C 0.7689(4) 0.6715(3) 0.1314(4) 0.0256(12) Uani 1 1 d . . . . .
C19 C 0.7382(4) 0.6014(3) 0.0831(4) 0.0236(12) Uani 1 1 d . . . . .
C20 C 0.6839(4) 0.5974(3) -0.0375(5) 0.0319(13) Uani 1 1 d . . . . .
H20 H 0.662501 0.550783 -0.073194 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6604(4) 0.6592(3) -0.1060(5) 0.0326(14) Uani 1 1 d . . . . .
H21 H 0.623501 0.654632 -0.187948 0.039 Uiso 1 1 calc R . . . .
C22 C 0.6903(4) 0.7286(3) -0.0563(5) 0.0348(14) Uani 1 1 d . . . . .
H22 H 0.673769 0.771282 -0.103766 0.042 Uiso 1 1 calc R . . . .
C23 C 0.7444(4) 0.7343(3) 0.0631(5) 0.0331(14) Uani 1 1 d . . . . .
H23 H 0.764761 0.781169 0.098324 0.040 Uiso 1 1 calc R . . . .
C24 C 0.9750(4) 0.6513(4) 0.6233(5) 0.0358(14) Uani 1 1 d . . . . .
H24 H 0.980890 0.602926 0.653582 0.043 Uiso 1 1 calc R . . . .
C25 C 0.6761(4) 0.4552(3) 0.3396(4) 0.0231(11) Uani 1 1 d . . . . .
C26 C 0.6739(4) 0.3713(3) 0.4954(4) 0.0281(13) Uani 1 1 d . . . . .
C27 C 0.7734(4) 0.3445(3) 0.5509(5) 0.0350(14) Uani 1 1 d . . . . .
H27 H 0.826136 0.360757 0.529684 0.042 Uiso 1 1 calc R . . . .
C28 C 0.7936(5) 0.2932(3) 0.6379(5) 0.0414(16) Uani 1 1 d . . . . .
H28 H 0.861273 0.273783 0.677151 0.050 Uiso 1 1 calc R . . . .
C29 C 0.7163(5) 0.2696(4) 0.6692(5) 0.0414(16) Uani 1 1 d . . . . .
H29 H 0.731730 0.233692 0.728410 0.050 Uiso 1 1 calc R . . . .
C30 C 0.6180(5) 0.2976(3) 0.6154(5) 0.0363(14) Uani 1 1 d . . . . .
H30 H 0.565735 0.281575 0.637586 0.044 Uiso 1 1 calc R . . . .
C31 C 0.5965(4) 0.3496(3) 0.5282(4) 0.0304(13) Uani 1 1 d . . . . .
C32 C 0.5040(4) 0.3909(3) 0.4613(5) 0.0292(13) Uani 1 1 d . . . . .
C33 C 0.4082(4) 0.3918(3) 0.4650(5) 0.0360(14) Uani 1 1 d . . . . .
H33 H 0.394226 0.360091 0.516020 0.043 Uiso 1 1 calc R . . . .
C34 C 0.3335(4) 0.4400(4) 0.3924(5) 0.0364(14) Uani 1 1 d . . . . .
H34 H 0.267373 0.441349 0.392833 0.044 Uiso 1 1 calc R . . . .
C35 C 0.3559(4) 0.4862(3) 0.3192(5) 0.0319(13) Uani 1 1 d . . . . .
H35 H 0.304013 0.518644 0.269575 0.038 Uiso 1 1 calc R . . . .
C36 C 0.4512(4) 0.4864(3) 0.3163(5) 0.0297(13) Uani 1 1 d . . . . .
H36 H 0.465426 0.519074 0.266637 0.036 Uiso 1 1 calc R . . . .
C37 C 0.5255(4) 0.4377(3) 0.3877(4) 0.0251(12) 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 S1 2.4363(13) . ?
Ir1 S2 2.4514(14) . ?
Ir1 N2 2.044(4) . ?
Ir1 N3 2.044(4) . ?
Ir1 C7 2.021(5) . ?
Ir1 C19 2.015(5) . ?
S1 C25 1.698(5) . ?
S2 C25 1.718(5) . ?
O1 C12 1.204(7) . ?
O2 C24 1.202(7) . ?
N1 C25 1.373(6) . ?
N1 C26 1.443(6) . ?
N1 C37 1.431(6) . ?
N2 C1 1.348(6) . ?
N2 C5 1.367(6) . ?
N3 C13 1.349(6) . ?
N3 C17 1.360(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(7) . ?
C2 C3 1.394(8) . ?
C2 C12 1.476(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(8) . ?
C5 C6 1.453(8) . ?
C6 C7 1.408(8) . ?
C6 C11 1.393(7) . ?
C7 C8 1.399(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.373(7) . ?
C14 C15 1.379(8) . ?
C14 C24 1.471(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(8) . ?
C17 C18 1.467(7) . ?
C18 C19 1.404(7) . ?
C18 C23 1.386(7) . ?
C19 C20 1.395(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 C27 1.383(7) . ?
C26 C31 1.396(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(8) . ?
C31 C32 1.445(8) . ?
C32 C33 1.392(7) . ?
C32 C37 1.393(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(8) . ?

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
S1 Ir1 S2 70.94(4) . . ?
N2 Ir1 S1 97.65(12) . . ?
N2 Ir1 S2 88.62(12) . . ?
N2 Ir1 N3 172.38(16) . . ?
N3 Ir1 S1 89.02(12) . . ?
N3 Ir1 S2 97.08(12) . . ?
C7 Ir1 S1 171.82(16) . . ?
C7 Ir1 S2 101.03(15) . . ?
C7 Ir1 N2 80.25(19) . . ?
C7 Ir1 N3 93.64(19) . . ?
C19 Ir1 S1 98.82(14) . . ?
C19 Ir1 S2 169.51(14) . . ?
C19 Ir1 N2 95.17(19) . . ?
C19 Ir1 N3 80.10(19) . . ?
C19 Ir1 C7 89.3(2) . . ?
C25 S1 Ir1 88.88(18) . . ?
C25 S2 Ir1 87.93(18) . . ?
C25 N1 C26 126.2(4) . . ?
C25 N1 C37 126.0(4) . . ?
C37 N1 C26 107.7(4) . . ?
C1 N2 Ir1 125.2(3) . . ?
C1 N2 C5 119.0(5) . . ?
C5 N2 Ir1 115.8(4) . . ?
C13 N3 Ir1 125.1(4) . . ?
C13 N3 C17 118.8(5) . . ?
C17 N3 Ir1 116.1(3) . . ?
N2 C1 H1 118.6 . . ?
N2 C1 C2 122.8(5) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.3(5) . . ?
C1 C2 C12 120.4(5) . . ?
C3 C2 C12 121.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
N2 C5 C4 120.2(5) . . ?
N2 C5 C6 114.1(5) . . ?
C4 C5 C6 125.7(5) . . ?
C7 C6 C5 115.5(5) . . ?
C11 C6 C5 124.4(5) . . ?
C11 C6 C7 120.1(5) . . ?
C6 C7 Ir1 114.1(4) . . ?
C8 C7 Ir1 128.1(4) . . ?
C8 C7 C6 117.8(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(6) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 H10 120.9 . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.6(6) . . ?
C10 C11 H11 119.2 . . ?
O1 C12 C2 124.2(6) . . ?
O1 C12 H12 117.9 . . ?
C2 C12 H12 117.9 . . ?
N3 C13 H13 118.6 . . ?
N3 C13 C14 122.8(5) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 118.5(5) . . ?
C13 C14 C24 119.4(5) . . ?
C15 C14 C24 122.1(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
N3 C17 C16 120.2(5) . . ?
N3 C17 C18 114.1(5) . . ?
C16 C17 C18 125.7(5) . . ?
C19 C18 C17 114.7(5) . . ?
C23 C18 C17 123.4(5) . . ?
C23 C18 C19 121.8(5) . . ?
C18 C19 Ir1 114.9(4) . . ?
C20 C19 Ir1 128.2(4) . . ?
C20 C19 C18 116.9(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 119.9(5) . . ?
C22 C23 H23 120.0 . . ?
O2 C24 C14 123.5(6) . . ?
O2 C24 H24 118.3 . . ?
C14 C24 H24 118.3 . . ?
S1 C25 S2 112.2(3) . . ?
N1 C25 S1 124.1(4) . . ?
N1 C25 S2 123.7(4) . . ?
C27 C26 N1 131.0(5) . . ?
C27 C26 C31 121.6(5) . . ?
C31 C26 N1 107.3(5) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.9(6) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(5) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.8(6) . . ?
C31 C30 H30 120.6 . . ?
C26 C31 C32 108.8(5) . . ?
C30 C31 C26 119.7(5) . . ?
C30 C31 C32 131.5(5) . . ?
C33 C32 C31 131.0(5) . . ?
C33 C32 C37 121.2(5) . . ?
C37 C32 C31 107.8(5) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.5(5) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.1(6) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 120.9 . . ?
C35 C36 C37 118.3(5) . . ?
C37 C36 H36 120.9 . . ?
C32 C37 N1 108.4(5) . . ?
C36 C37 N1 131.4(5) . . ?
C36 C37 C32 120.2(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 S1 C25 S2 -0.6(2) . . . . ?
Ir1 S1 C25 N1 -179.6(4) . . . . ?
Ir1 S2 C25 S1 0.6(2) . . . . ?
Ir1 S2 C25 N1 179.6(4) . . . . ?
Ir1 N2 C1 C2 178.5(4) . . . . ?
Ir1 N2 C5 C4 -178.7(4) . . . . ?
Ir1 N2 C5 C6 1.8(6) . . . . ?
Ir1 N3 C13 C14 178.1(4) . . . . ?
Ir1 N3 C17 C16 -177.2(4) . . . . ?
Ir1 N3 C17 C18 2.4(6) . . . . ?
Ir1 C7 C8 C9 176.5(4) . . . . ?
Ir1 C19 C20 C21 177.1(4) . . . . ?
N1 C26 C27 C28 178.7(5) . . . . ?
N1 C26 C31 C30 -179.9(5) . . . . ?
N1 C26 C31 C32 -1.8(6) . . . . ?
N2 C1 C2 C3 0.5(8) . . . . ?
N2 C1 C2 C12 179.5(5) . . . . ?
N2 C5 C6 C7 -4.4(7) . . . . ?
N2 C5 C6 C11 177.0(5) . . . . ?
N3 C13 C14 C15 -0.6(8) . . . . ?
N3 C13 C14 C24 177.8(5) . . . . ?
N3 C17 C18 C19 -2.6(7) . . . . ?
N3 C17 C18 C23 175.5(5) . . . . ?
C1 N2 C5 C4 0.7(7) . . . . ?
C1 N2 C5 C6 -178.8(4) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C1 C2 C12 O1 175.7(5) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C3 C2 C12 O1 -5.3(9) . . . . ?
C3 C4 C5 N2 -0.2(8) . . . . ?
C3 C4 C5 C6 179.2(5) . . . . ?
C4 C5 C6 C7 176.2(5) . . . . ?
C4 C5 C6 C11 -2.4(9) . . . . ?
C5 N2 C1 C2 -0.9(8) . . . . ?
C5 C6 C7 Ir1 4.9(6) . . . . ?
C5 C6 C7 C8 -176.4(5) . . . . ?
C5 C6 C11 C10 178.2(5) . . . . ?
C6 C7 C8 C9 -2.0(8) . . . . ?
C7 C6 C11 C10 -0.4(8) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C8 C9 C10 C11 2.1(9) . . . . ?
C9 C10 C11 C6 -1.8(9) . . . . ?
C11 C6 C7 Ir1 -176.4(4) . . . . ?
C11 C6 C7 C8 2.3(8) . . . . ?
C12 C2 C3 C4 -179.0(5) . . . . ?
C13 N3 C17 C16 1.2(7) . . . . ?
C13 N3 C17 C18 -179.2(4) . . . . ?
C13 C14 C15 C16 0.2(9) . . . . ?
C13 C14 C24 O2 -176.1(6) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
C15 C14 C24 O2 2.2(9) . . . . ?
C15 C16 C17 N3 -1.6(8) . . . . ?
C15 C16 C17 C18 178.9(5) . . . . ?
C16 C17 C18 C19 176.9(5) . . . . ?
C16 C17 C18 C23 -5.0(9) . . . . ?
C17 N3 C13 C14 -0.1(8) . . . . ?
C17 C18 C19 Ir1 1.6(6) . . . . ?
C17 C18 C19 C20 179.6(5) . . . . ?
C17 C18 C23 C22 -179.4(5) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
C19 C18 C23 C22 -1.5(8) . . . . ?
C19 C20 C21 C22 -0.2(9) . . . . ?
C20 C21 C22 C23 0.3(9) . . . . ?
C21 C22 C23 C18 0.6(9) . . . . ?
C23 C18 C19 Ir1 -176.5(4) . . . . ?
C23 C18 C19 C20 1.5(8) . . . . ?
C24 C14 C15 C16 -178.2(5) . . . . ?
C25 N1 C26 C27 10.1(9) . . . . ?
C25 N1 C26 C31 -172.9(5) . . . . ?
C25 N1 C37 C32 173.0(5) . . . . ?
C25 N1 C37 C36 -8.1(9) . . . . ?
C26 N1 C25 S1 -175.3(4) . . . . ?
C26 N1 C25 S2 5.8(7) . . . . ?
C26 N1 C37 C32 -2.8(5) . . . . ?
C26 N1 C37 C36 176.1(5) . . . . ?
C26 C27 C28 C29 -0.3(9) . . . . ?
C26 C31 C32 C33 -177.0(6) . . . . ?
C26 C31 C32 C37 0.1(6) . . . . ?
C27 C26 C31 C30 -2.7(8) . . . . ?
C27 C26 C31 C32 175.5(5) . . . . ?
C27 C28 C29 C30 -1.1(9) . . . . ?
C28 C29 C30 C31 0.6(9) . . . . ?
C29 C30 C31 C26 1.3(8) . . . . ?
C29 C30 C31 C32 -176.4(6) . . . . ?
C30 C31 C32 C33 0.9(11) . . . . ?
C30 C31 C32 C37 177.9(6) . . . . ?
C31 C26 C27 C28 2.1(8) . . . . ?
C31 C32 C33 C34 177.4(6) . . . . ?
C31 C32 C37 N1 1.7(6) . . . . ?
C31 C32 C37 C36 -177.3(5) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C33 C32 C37 N1 179.1(5) . . . . ?
C33 C32 C37 C36 0.0(8) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C34 C35 C36 C37 1.2(8) . . . . ?
C35 C36 C37 N1 -179.8(5) . . . . ?
C35 C36 C37 C32 -1.0(8) . . . . ?
C37 N1 C25 S1 9.7(7) . . . . ?
C37 N1 C25 S2 -169.2(4) . . . . ?
C37 N1 C26 C27 -174.1(6) . . . . ?
C37 N1 C26 C31 2.8(6) . . . . ?
C37 C32 C33 C34 0.7(8) . . . . ?


####################################################################### 
# 
# 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_r20210608c_sq
_database_code_depnum_ccdc_archive 'CCDC 2192704'
loop_
_audit_author_name
_audit_author_address
Wang
;Hebei University of Technology
China
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2021-06-10
_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         'C39 H28 Ir N3 O4 S2'
_chemical_formula_sum            'C39 H28 Ir N3 O4 S2'
_chemical_formula_weight         858.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   16.0172(6)
_cell_length_b                   25.5289(7)
_cell_length_c                   9.3149(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.618(4)
_cell_angle_gamma                90
_cell_volume                     3701.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10731
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      33.3590
_cell_measurement_theta_min      2.4320
_shelx_estimated_absorpt_T_max   0.640
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14826
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   1.00    1.00    --  -30.00  45.00   0.00  180
  2  ω   -120.00  30.00   1.00    1.00    --  -30.00  45.00  90.00  150
  3  ω   -120.00   0.00   1.00    1.00    --  -30.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0030239000
_diffrn_orient_matrix_UB_12      -0.0230928000
_diffrn_orient_matrix_UB_13      -0.0408555000
_diffrn_orient_matrix_UB_21      -0.0093746000
_diffrn_orient_matrix_UB_22      -0.0153726000
_diffrn_orient_matrix_UB_23      0.0576337000
_diffrn_orient_matrix_UB_31      -0.0444825000
_diffrn_orient_matrix_UB_32      0.0016864000
_diffrn_orient_matrix_UB_33      -0.0338719000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.866
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                6570
_reflns_number_total             7012
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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 (Sheldrick, 2015)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.248(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.752(13)
 0.248(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C3AA(H3AA), C10(H10), C12(H12), C14(H14),
 C16(H16), C17(H17), C21(H21), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29),
  C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
4.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C26(H26A,H26B,H26C)
;
_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 0.50353(8) 0.74326(2) 0.56233(12) 0.02232(10) Uani 1 1 d . . . . .
S1 S 0.4379(2) 0.66046(17) 0.6185(4) 0.0271(9) Uani 1 1 d . . . . .
S2 S 0.58746(19) 0.66999(17) 0.5069(3) 0.0229(8) Uani 1 1 d . . . . .
O1 O 0.3238(5) 0.6986(4) -0.1446(8) 0.052(2) Uani 1 1 d . . . . .
O2 O 0.3559(6) 0.8786(5) 0.8947(11) 0.050(3) Uani 1 1 d . . . . .
O3 O 0.5846(6) 0.6680(4) 1.1402(8) 0.045(2) Uani 1 1 d . . . . .
O4 O 0.6228(7) 0.8803(5) 0.2158(12) 0.056(3) Uani 1 1 d . . . . .
N1 N 0.4172(13) 0.7460(5) 0.363(3) 0.026(4) Uani 1 1 d . . . . .
N2 N 0.5878(13) 0.7540(5) 0.765(2) 0.022(4) Uani 1 1 d . . . . .
N3 N 0.5270(5) 0.5746(3) 0.5626(10) 0.026(2) Uani 1 1 d . . . . .
C1 C 0.4191(9) 0.7168(7) 0.2395(19) 0.031(4) Uani 1 1 d . . . . .
H1 H 0.461906 0.690430 0.248161 0.037 Uiso 1 1 calc R . . . .
C2 C 0.3620(10) 0.7234(6) 0.1026(18) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.2956(11) 0.7625(6) 0.0926(19) 0.041(4) Uani 1 1 d . . . . .
H3 H 0.254809 0.768685 0.002187 0.049 Uiso 1 1 calc R . . . .
C4 C 0.2933(8) 0.7913(5) 0.2221(16) 0.035(3) Uani 1 1 d . . . . .
H4 H 0.250413 0.817382 0.217571 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3520(9) 0.7822(6) 0.3547(17) 0.032(4) Uani 1 1 d . . . . .
C6 C 0.3546(7) 0.8096(5) 0.4900(15) 0.023(3) Uani 1 1 d . . . . .
C7 C 0.2905(8) 0.8464(5) 0.5048(16) 0.036(3) Uani 1 1 d . . . . .
H7 H 0.246278 0.855599 0.421262 0.043 Uiso 1 1 calc R . . . .
C3AA C 0.2927(8) 0.8691(5) 0.6414(16) 0.037(3) Uani 1 1 d . . . . .
H3AA H 0.250013 0.893538 0.652449 0.045 Uiso 1 1 calc R . . . .
C9 C 0.3604(9) 0.8548(7) 0.7649(18) 0.037(4) Uani 1 1 d . . . . .
C10 C 0.4225(8) 0.8200(7) 0.7438(18) 0.037(4) Uani 1 1 d . . . . .
H10 H 0.469422 0.813147 0.825157 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4208(9) 0.7936(6) 0.6077(17) 0.027(3) Uani 1 1 d . . . . .
C12 C 0.3707(8) 0.6928(7) -0.0227(16) 0.037(4) Uani 1 1 d . . . . .
H12 H 0.414769 0.667096 -0.009557 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4280(8) 0.8708(5) 1.0171(13) 0.052(3) Uani 1 1 d . . . . .
H13A H 0.478507 0.888336 0.997372 0.077 Uiso 1 1 calc GR . . . .
H13B H 0.439531 0.833183 1.030841 0.077 Uiso 1 1 calc GR . . . .
H13C H 0.415145 0.885416 1.106775 0.077 Uiso 1 1 calc GR . . . .
C14 C 0.5854(9) 0.7266(7) 0.8844(17) 0.022(3) Uani 1 1 d . . . . .
H14 H 0.546801 0.697985 0.877326 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6379(10) 0.7392(5) 1.0185(17) 0.025(4) Uani 1 1 d . . . . .
C16 C 0.6954(10) 0.7795(7) 1.0350(19) 0.037(4) Uani 1 1 d . . . . .
H16 H 0.731962 0.787586 1.128448 0.044 Uiso 1 1 calc R . . . .
C17 C 0.6985(8) 0.8080(6) 0.9107(16) 0.037(4) Uani 1 1 d . . . . .
H17 H 0.737397 0.836496 0.916928 0.044 Uiso 1 1 calc R . . . .
C18 C 0.6446(8) 0.7949(6) 0.7773(16) 0.023(3) Uani 1 1 d . . . . .
C19 C 0.6405(8) 0.8230(6) 0.6330(16) 0.031(3) Uani 1 1 d . U . . .
C20 C 0.5771(8) 0.8039(6) 0.5103(17) 0.020(3) Uani 1 1 d . U . . .
C21 C 0.5744(8) 0.8228(6) 0.3708(16) 0.026(3) Uani 1 1 d . U . . .
H21 H 0.535711 0.809109 0.285812 0.031 Uiso 1 1 calc R . . . .
C22 C 0.6323(9) 0.8638(7) 0.3606(18) 0.037(4) Uani 1 1 d . U . . .
C23 C 0.6895(8) 0.8835(6) 0.4798(17) 0.043(4) Uani 1 1 d . U . . .
H23 H 0.725637 0.911831 0.467607 0.051 Uiso 1 1 calc R . . . .
C24 C 0.6953(8) 0.8630(6) 0.6149(17) 0.043(4) Uani 1 1 d . U . . .
H24 H 0.736744 0.876060 0.697427 0.051 Uiso 1 1 calc R . . . .
C25 C 0.6335(10) 0.7059(7) 1.1490(17) 0.038(4) Uani 1 1 d . . . . .
H25 H 0.669819 0.714274 1.242422 0.046 Uiso 1 1 calc R . . . .
C26 C 0.6838(9) 0.9190(6) 0.1852(17) 0.081(5) Uani 1 1 d . . . . .
H26A H 0.669882 0.927032 0.079389 0.122 Uiso 1 1 calc GR . . . .
H26B H 0.742193 0.904728 0.214383 0.122 Uiso 1 1 calc GR . . . .
H26C H 0.680221 0.950991 0.241392 0.122 Uiso 1 1 calc GR . . . .
C27 C 0.4741(7) 0.5371(4) 0.6189(10) 0.028(2) Uani 1 1 d . . . . .
C28 C 0.4082(8) 0.5454(6) 0.6972(13) 0.043(3) Uani 1 1 d . . . . .
H28 H 0.389230 0.579312 0.717353 0.051 Uiso 1 1 calc R . . . .
C29 C 0.3744(6) 0.4996(5) 0.7410(13) 0.040(3) Uani 1 1 d . . . . .
H29 H 0.330674 0.502366 0.794125 0.049 Uiso 1 1 calc R . . . .
C30 C 0.4007(9) 0.4512(7) 0.7116(18) 0.049(4) Uani 1 1 d . . . . .
H30 H 0.373194 0.421681 0.742273 0.058 Uiso 1 1 calc R . . . .
C31 C 0.4648(7) 0.4426(4) 0.6403(12) 0.043(3) Uani 1 1 d . . . . .
H31 H 0.484569 0.408350 0.625579 0.051 Uiso 1 1 calc R . . . .
C32 C 0.4989(8) 0.4870(4) 0.5910(11) 0.030(3) Uani 1 1 d . . . . .
C33 C 0.5730(6) 0.4918(4) 0.5168(11) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.6182(9) 0.4527(8) 0.4587(16) 0.044(4) Uani 1 1 d . . . . .
H34 H 0.604945 0.416602 0.463623 0.053 Uiso 1 1 calc R . . . .
C35 C 0.6839(8) 0.4703(4) 0.3929(12) 0.041(3) Uani 1 1 d . . . . .
H35 H 0.717507 0.445532 0.355034 0.050 Uiso 1 1 calc R . . . .
C36 C 0.6996(7) 0.5229(4) 0.3834(12) 0.039(3) Uani 1 1 d . . . . .
H36 H 0.744641 0.533471 0.339221 0.047 Uiso 1 1 calc R . . . .
C37 C 0.6530(7) 0.5612(4) 0.4350(13) 0.038(3) Uani 1 1 d . . . . .
H37 H 0.665753 0.597288 0.427646 0.046 Uiso 1 1 calc R . . . .
C38 C 0.5870(6) 0.5451(4) 0.4978(12) 0.024(2) Uani 1 1 d . . . . .
C39 C 0.5184(7) 0.6286(3) 0.5601(16) 0.023(3) 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 S1 2.471(4) . ?
Ir1 S2 2.429(4) . ?
Ir1 N1 2.04(2) . ?
Ir1 N2 2.06(2) . ?
Ir1 C11 1.962(15) . ?
Ir1 C20 2.070(14) . ?
S1 C39 1.718(10) . ?
S2 C39 1.687(10) . ?
O1 C12 1.215(15) . ?
O2 C9 1.371(18) . ?
O2 C13 1.433(14) . ?
O3 C25 1.235(18) . ?
O4 C22 1.387(18) . ?
O4 C26 1.463(15) . ?
N1 C1 1.38(3) . ?
N1 C5 1.38(2) . ?
N2 C14 1.33(2) . ?
N2 C18 1.37(2) . ?
N3 C27 1.454(12) . ?
N3 C38 1.459(13) . ?
N3 C39 1.385(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.39(2) . ?
C2 C3 1.44(2) . ?
C2 C12 1.44(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.42(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(2) . ?
C5 C6 1.43(2) . ?
C6 C7 1.422(16) . ?
C6 C11 1.40(2) . ?
C7 H7 0.9500 . ?
C7 C3AA 1.391(19) . ?
C3AA H3AA 0.9500 . ?
C3AA C9 1.43(2) . ?
C9 C10 1.38(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.43(2) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.37(2) . ?
C15 C16 1.37(2) . ?
C15 C25 1.50(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.38(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(18) . ?
C18 C19 1.51(2) . ?
C19 C20 1.42(2) . ?
C19 C24 1.384(19) . ?
C20 C21 1.38(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.415(19) . ?
C22 C23 1.36(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.345(19) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.433(15) . ?
C27 C32 1.383(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.35(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(13) . ?
C32 C33 1.513(14) . ?
C33 C34 1.412(19) . ?
C33 C38 1.398(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.410(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(14) . ?

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
S2 Ir1 S1 70.78(10) . . ?
N1 Ir1 S1 89.5(4) . . ?
N1 Ir1 S2 97.1(5) . . ?
N1 Ir1 N2 170.4(4) . . ?
N1 Ir1 C20 93.6(6) . . ?
N2 Ir1 S1 98.0(4) . . ?
N2 Ir1 S2 91.2(4) . . ?
N2 Ir1 C20 80.1(6) . . ?
C11 Ir1 S1 99.9(4) . . ?
C11 Ir1 S2 170.4(4) . . ?
C11 Ir1 N1 80.0(7) . . ?
C11 Ir1 N2 92.7(6) . . ?
C11 Ir1 C20 90.6(4) . . ?
C20 Ir1 S1 169.4(4) . . ?
C20 Ir1 S2 98.7(4) . . ?
C39 S1 Ir1 87.1(3) . . ?
C39 S2 Ir1 89.2(3) . . ?
C9 O2 C13 116.1(11) . . ?
C22 O4 C26 118.0(12) . . ?
C1 N1 Ir1 126.8(13) . . ?
C1 N1 C5 118.8(19) . . ?
C5 N1 Ir1 114.4(14) . . ?
C14 N2 Ir1 123.9(14) . . ?
C14 N2 C18 118.5(17) . . ?
C18 N2 Ir1 117.3(12) . . ?
C27 N3 C38 107.9(8) . . ?
C39 N3 C27 126.6(8) . . ?
C39 N3 C38 125.4(8) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.0(17) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 117.3(15) . . ?
C1 C2 C12 120.5(15) . . ?
C12 C2 C3 122.2(15) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.0(15) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(14) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C6 114.3(15) . . ?
C4 C5 N1 120.4(17) . . ?
C4 C5 C6 125.2(14) . . ?
C7 C6 C5 122.3(13) . . ?
C11 C6 C5 114.1(13) . . ?
C11 C6 C7 123.4(14) . . ?
C6 C7 H7 120.0 . . ?
C3AA C7 C6 120.0(13) . . ?
C3AA C7 H7 120.0 . . ?
C7 C3AA H3AA 120.6 . . ?
C7 C3AA C9 118.8(13) . . ?
C9 C3AA H3AA 120.6 . . ?
O2 C9 C3AA 114.2(13) . . ?
O2 C9 C10 126.9(16) . . ?
C10 C9 C3AA 118.9(15) . . ?
C9 C10 H10 117.8 . . ?
C9 C10 C11 124.4(15) . . ?
C11 C10 H10 117.8 . . ?
C6 C11 Ir1 116.7(11) . . ?
C6 C11 C10 114.2(14) . . ?
C10 C11 Ir1 128.8(12) . . ?
O1 C12 C2 122.4(15) . . ?
O1 C12 H12 118.8 . . ?
C2 C12 H12 118.8 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14 119.6 . . ?
N2 C14 C15 120.8(16) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C25 118.1(15) . . ?
C16 C15 C14 122.2(15) . . ?
C16 C15 C25 119.7(16) . . ?
C15 C16 H16 121.3 . . ?
C15 C16 C17 117.4(16) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(14) . . ?
C18 C17 H17 120.3 . . ?
N2 C18 C17 121.7(15) . . ?
N2 C18 C19 113.3(14) . . ?
C17 C18 C19 125.0(13) . . ?
C20 C19 C18 115.1(13) . . ?
C24 C19 C18 124.3(13) . . ?
C24 C19 C20 120.5(14) . . ?
C19 C20 Ir1 113.9(11) . . ?
C21 C20 Ir1 126.2(11) . . ?
C21 C20 C19 119.6(13) . . ?
C20 C21 H21 121.7 . . ?
C20 C21 C22 116.6(14) . . ?
C22 C21 H21 121.7 . . ?
O4 C22 C21 111.5(14) . . ?
C23 C22 O4 125.5(14) . . ?
C23 C22 C21 123.0(15) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(14) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.7(14) . . ?
C23 C24 H24 120.2 . . ?
O3 C25 C15 122.7(15) . . ?
O3 C25 H25 118.6 . . ?
C15 C25 H25 118.6 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N3 130.4(10) . . ?
C32 C27 N3 108.9(8) . . ?
C32 C27 C28 120.7(10) . . ?
C27 C28 H28 122.9 . . ?
C29 C28 C27 114.2(12) . . ?
C29 C28 H28 122.9 . . ?
C28 C29 H29 118.4 . . ?
C30 C29 C28 123.1(12) . . ?
C30 C29 H29 118.4 . . ?
C29 C30 H30 118.3 . . ?
C29 C30 C31 123.5(14) . . ?
C31 C30 H30 118.3 . . ?
C30 C31 H31 122.3 . . ?
C30 C31 C32 115.5(12) . . ?
C32 C31 H31 122.3 . . ?
C27 C32 C31 122.9(9) . . ?
C27 C32 C33 107.6(8) . . ?
C31 C32 C33 129.2(9) . . ?
C34 C33 C32 130.3(10) . . ?
C38 C33 C32 107.6(9) . . ?
C38 C33 C34 121.8(11) . . ?
C33 C34 H34 121.8 . . ?
C35 C34 C33 116.4(15) . . ?
C35 C34 H34 121.8 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(12) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 118.4 . . ?
C35 C36 C37 123.1(10) . . ?
C37 C36 H36 118.4 . . ?
C36 C37 H37 121.1 . . ?
C36 C37 C38 117.7(10) . . ?
C38 C37 H37 121.1 . . ?
C33 C38 N3 108.0(9) . . ?
C37 C38 N3 131.7(10) . . ?
C37 C38 C33 120.2(10) . . ?
S2 C39 S1 112.9(5) . . ?
N3 C39 S1 123.1(7) . . ?
N3 C39 S2 124.0(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 S1 C39 S2 0.7(8) . . . . ?
Ir1 S1 C39 N3 178.2(12) . . . . ?
Ir1 S2 C39 S1 -0.7(8) . . . . ?
Ir1 S2 C39 N3 -178.2(12) . . . . ?
Ir1 N1 C1 C2 -174.6(12) . . . . ?
Ir1 N1 C5 C4 174.5(11) . . . . ?
Ir1 N1 C5 C6 -2.8(18) . . . . ?
Ir1 N2 C14 C15 -173.5(11) . . . . ?
Ir1 N2 C18 C17 174.4(10) . . . . ?
Ir1 N2 C18 C19 -5.1(17) . . . . ?
Ir1 C20 C21 C22 -178.4(10) . . . . ?
O2 C9 C10 C11 175.5(15) . . . . ?
O4 C22 C23 C24 -177.5(14) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
N1 C1 C2 C12 177.2(16) . . . . ?
N1 C5 C6 C7 -176.9(13) . . . . ?
N1 C5 C6 C11 -2.0(19) . . . . ?
N2 C14 C15 C16 -1(2) . . . . ?
N2 C14 C15 C25 -178.5(14) . . . . ?
N2 C18 C19 C20 2.1(18) . . . . ?
N2 C18 C19 C24 -175.3(13) . . . . ?
N3 C27 C28 C29 -176.7(10) . . . . ?
N3 C27 C32 C31 175.4(11) . . . . ?
N3 C27 C32 C33 1.6(12) . . . . ?
C1 N1 C5 C4 -4(2) . . . . ?
C1 N1 C5 C6 178.4(14) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C1 C2 C12 O1 -177.8(14) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C2 C12 O1 1(2) . . . . ?
C3 C4 C5 N1 3(2) . . . . ?
C3 C4 C5 C6 179.7(14) . . . . ?
C4 C5 C6 C7 6(2) . . . . ?
C4 C5 C6 C11 -179.1(13) . . . . ?
C5 N1 C1 C2 4(3) . . . . ?
C5 C6 C7 C3AA 175.4(13) . . . . ?
C5 C6 C11 Ir1 6.1(16) . . . . ?
C5 C6 C11 C10 -178.7(13) . . . . ?
C6 C7 C3AA C9 0(2) . . . . ?
C7 C6 C11 Ir1 -179.0(10) . . . . ?
C7 C6 C11 C10 -4(2) . . . . ?
C7 C3AA C9 O2 -178.9(12) . . . . ?
C7 C3AA C9 C10 1(2) . . . . ?
C3AA C9 C10 C11 -5(2) . . . . ?
C9 C10 C11 Ir1 -179.6(12) . . . . ?
C9 C10 C11 C6 6(2) . . . . ?
C11 C6 C7 C3AA 1(2) . . . . ?
C12 C2 C3 C4 -179.0(13) . . . . ?
C13 O2 C9 C3AA -172.4(12) . . . . ?
C13 O2 C9 C10 7(2) . . . . ?
C14 N2 C18 C17 0(2) . . . . ?
C14 N2 C18 C19 -179.6(13) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C14 C15 C25 O3 0(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C15 C25 O3 -177.8(14) . . . . ?
C16 C17 C18 N2 0(2) . . . . ?
C16 C17 C18 C19 179.3(13) . . . . ?
C17 C18 C19 C20 -177.3(12) . . . . ?
C17 C18 C19 C24 5(2) . . . . ?
C18 N2 C14 C15 1(2) . . . . ?
C18 C19 C20 Ir1 1.7(15) . . . . ?
C18 C19 C20 C21 -172.8(13) . . . . ?
C18 C19 C24 C23 176.1(13) . . . . ?
C19 C20 C21 C22 -5(2) . . . . ?
C20 C19 C24 C23 -1(2) . . . . ?
C20 C21 C22 O4 -178.9(13) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C19 -2(2) . . . . ?
C24 C19 C20 Ir1 179.2(10) . . . . ?
C24 C19 C20 C21 5(2) . . . . ?
C25 C15 C16 C17 178.2(12) . . . . ?
C26 O4 C22 C21 -174.2(13) . . . . ?
C26 O4 C22 C23 6(2) . . . . ?
C27 N3 C38 C33 -1.3(11) . . . . ?
C27 N3 C38 C37 -177.0(11) . . . . ?
C27 N3 C39 S1 -3.0(19) . . . . ?
C27 N3 C39 S2 174.3(9) . . . . ?
C27 C28 C29 C30 -0.5(17) . . . . ?
C27 C32 C33 C34 -176.1(11) . . . . ?
C27 C32 C33 C38 -2.5(12) . . . . ?
C28 C27 C32 C31 -2.4(18) . . . . ?
C28 C27 C32 C33 -176.2(10) . . . . ?
C28 C29 C30 C31 2(2) . . . . ?
C29 C30 C31 C32 -4(2) . . . . ?
C30 C31 C32 C27 3.8(18) . . . . ?
C30 C31 C32 C33 176.1(12) . . . . ?
C31 C32 C33 C34 11(2) . . . . ?
C31 C32 C33 C38 -175.7(11) . . . . ?
C32 C27 C28 C29 0.6(16) . . . . ?
C32 C33 C34 C35 178.7(11) . . . . ?
C32 C33 C38 N3 2.3(12) . . . . ?
C32 C33 C38 C37 178.5(10) . . . . ?
C33 C34 C35 C36 -2.1(18) . . . . ?
C34 C33 C38 N3 176.5(10) . . . . ?
C34 C33 C38 C37 -7.3(17) . . . . ?
C34 C35 C36 C37 -0.5(19) . . . . ?
C35 C36 C37 C38 -0.6(18) . . . . ?
C36 C37 C38 N3 179.6(10) . . . . ?
C36 C37 C38 C33 4.4(17) . . . . ?
C38 N3 C27 C28 177.3(10) . . . . ?
C38 N3 C27 C32 -0.3(12) . . . . ?
C38 N3 C39 S1 171.9(8) . . . . ?
C38 N3 C39 S2 -10.8(19) . . . . ?
C38 C33 C34 C35 5.9(17) . . . . ?
C39 N3 C27 C28 -7.1(19) . . . . ?
C39 N3 C27 C32 175.4(12) . . . . ?
C39 N3 C38 C33 -177.0(11) . . . . ?
C39 N3 C38 C37 7.3(19) . . . . ?

_platon_squeeze_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 -0.001 0.500 -0.008 301 137 ' '
2 0.499 0.000 0.032 301 137 ' '
3 0.252 0.500 0.482 4 1 ' '
4 0.752 0.000 0.482 4 1 ' '
5 0.252 0.500 0.982 4 1 ' '
6 0.752 1.000 0.982 4 1 ' '

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.920
_oxdiff_exptl_absorpt_empirical_full_min 0.698
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.752(13)
2 0.248(13)

