# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ben
_database_code_depnum_ccdc_archive 'CCDC 1950975'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Shenzhen University
China
;
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_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        benyb
_chemical_formula_moiety         'C45 H37 F6 Ir N4 S'
_chemical_formula_sum            'C45 H37 F6 Ir N4 S'
_chemical_formula_weight         972.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
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      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                   12.8780(5)
_cell_length_b                   12.9170(5)
_cell_length_c                   15.3252(6)
_cell_angle_alpha                109.486(4)
_cell_angle_beta                 97.748(3)
_cell_angle_gamma                115.957(4)
_cell_volume                     2038.79(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12281
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.5540
_cell_measurement_theta_min      2.5390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20025
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.965
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  88.00   1.00    4.00    --   11.74  19.00 -30.00   28
  2  ω    -60.00  36.00   1.00    4.00    --   11.74 -19.00 -60.00   96
  3  ω    -25.00  47.00   1.00    4.00    --   11.74  19.00 -30.00   72
  4  ω    -17.00  29.00   1.00    4.00    --  -11.59 -99.00 120.00   46
  5  ω    -69.00 -25.00   1.00    4.00    --  -11.59 127.00 -40.40   44
  6  ω    -11.00  23.00   1.00    4.00    --   11.74  37.00   0.00   34
  7  ω     17.00  82.00   1.00    4.00    --   11.74  37.00  30.00   65
  8  ω    -11.00  39.00   1.00    4.00    --   11.74  37.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0562400000
_diffrn_orient_matrix_UB_12      0.0490946000
_diffrn_orient_matrix_UB_13      0.0379246000
_diffrn_orient_matrix_UB_21      -0.0323682000
_diffrn_orient_matrix_UB_22      0.0176043000
_diffrn_orient_matrix_UB_23      0.0301015000
_diffrn_orient_matrix_UB_31      -0.0020741000
_diffrn_orient_matrix_UB_32      -0.0436784000
_diffrn_orient_matrix_UB_33      0.0190579000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6600
_reflns_number_total             7107
_reflns_odcompleteness_completeness 98.10
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         1.063
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.046
_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)+(0.0208P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0543
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C3(H3), C36(H36), C44(H44), C33(H33), C5(H5), C23(H23), C27(H27),
 C40(H40), C31(H31), C11(H11), C24(H24), C43(H43), C41(H41), C10(H10), C25(H25),
  C12(H12), C26(H26), C6(H6), C42(H42), C13(H13), C15(H15), C14(H14)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C18(H18A,H18B,
 H18C)
;
_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 0.70644(2) 0.63062(2) 0.30363(2) 0.01072(5) Uani 1 1 d . . . . .
S1 S 0.85655(8) 0.82354(8) 0.45458(6) 0.01461(19) Uani 1 1 d . . . . .
F003 F 0.33135(19) 0.03434(18) -0.04494(14) 0.0253(5) Uani 1 1 d . . . . .
F004 F 0.3245(2) 0.0660(2) 0.09979(16) 0.0350(6) Uani 1 1 d . . . . .
F005 F 0.4923(2) 0.1020(2) 0.07127(16) 0.0316(6) Uani 1 1 d . . . . .
N2 N 0.6435(2) 0.7167(3) 0.23826(19) 0.0109(6) Uani 1 1 d . . . . .
F007 F 0.9093(2) 0.7589(2) 0.03316(17) 0.0367(6) Uani 1 1 d . . . . .
F008 F 0.9820(2) 0.6393(2) -0.02088(16) 0.0398(6) Uani 1 1 d . . . . .
F009 F 1.09443(19) 0.8207(2) 0.10382(16) 0.0358(6) Uani 1 1 d . . . . .
N3 N 0.6260(3) 0.6914(3) 0.4127(2) 0.0134(6) Uani 1 1 d . . . . .
N1 N 0.7571(2) 0.5296(2) 0.35753(19) 0.0114(6) Uani 1 1 d . . . . .
N4 N 0.7245(2) 0.8603(3) 0.5747(2) 0.0144(6) Uani 1 1 d . . . . .
C28 C 0.5616(3) 0.4758(3) 0.1905(2) 0.0123(8) Uani 1 1 d . . . . .
C37 C 0.5316(3) 0.6404(3) 0.1701(2) 0.0106(7) Uani 1 1 d . . . . .
C29 C 0.4901(3) 0.5030(3) 0.1333(2) 0.0101(7) Uani 1 1 d . . . . .
C2 C 0.8140(3) 0.6073(3) 0.2288(2) 0.0111(7) Uani 1 1 d . . . . .
C00I C 0.7255(3) 0.7932(3) 0.4868(2) 0.0126(8) Uani 1 1 d . . . . .
C30 C 0.3970(3) 0.4052(3) 0.0455(2) 0.0133(8) Uani 1 1 d . . . . .
H30 H 0.355357 0.425244 0.005732 0.016 Uiso 1 1 calc R . . . .
C3 C 0.8512(3) 0.6624(3) 0.1646(2) 0.0120(7) Uani 1 1 d . . . . .
H3 H 0.814561 0.704077 0.147576 0.014 Uiso 1 1 calc R . . . .
C7 C 0.8272(3) 0.4880(3) 0.3186(2) 0.0141(8) Uani 1 1 d . . . . .
C38 C 0.4649(3) 0.6947(3) 0.1409(2) 0.0119(7) Uani 1 1 d . . . . .
C1 C 0.8702(3) 0.5406(3) 0.2493(2) 0.0137(8) Uani 1 1 d . . . . .
C4 C 0.9409(3) 0.6558(3) 0.1265(2) 0.0146(8) Uani 1 1 d . . . . .
C36 C 0.7020(3) 0.8472(3) 0.2710(2) 0.0133(8) Uani 1 1 d . . . . .
H36 H 0.780608 0.898096 0.316568 0.016 Uiso 1 1 calc R . . . .
C19 C 0.6257(3) 0.7971(3) 0.6120(3) 0.0186(8) Uani 1 1 d . . . . .
H19 H 0.560576 0.716760 0.556504 0.022 Uiso 1 1 calc R . . . .
C22 C 0.5137(3) 0.6869(3) 0.3884(2) 0.0144(8) Uani 1 1 d . . . . .
C44 C 0.3396(3) 0.6229(3) 0.0840(2) 0.0131(8) Uani 1 1 d . . . . .
H44 H 0.295196 0.535177 0.065081 0.016 Uiso 1 1 calc R . . . .
C33 C 0.5281(3) 0.3481(3) 0.1599(2) 0.0130(8) Uani 1 1 d . . . . .
H33 H 0.572556 0.327767 0.197146 0.016 Uiso 1 1 calc R . . . .
C5 C 0.9985(3) 0.5956(3) 0.1513(3) 0.0172(8) Uani 1 1 d . . . . .
H5 H 1.060232 0.593385 0.127034 0.021 Uiso 1 1 calc R . . . .
C23 C 0.4066(3) 0.5691(3) 0.3335(3) 0.0193(8) Uani 1 1 d . . . . .
H23 H 0.408063 0.494062 0.319425 0.023 Uiso 1 1 calc R . . . .
C27 C 0.5078(3) 0.7979(4) 0.4073(3) 0.0196(8) Uani 1 1 d . . . . .
H27 H 0.578589 0.877962 0.443537 0.024 Uiso 1 1 calc R . . . .
C40 C 0.6491(3) 0.9044(3) 0.2391(2) 0.0147(8) Uani 1 1 d . . . . .
H40 H 0.693233 0.992576 0.259734 0.018 Uiso 1 1 calc R . . . .
C31 C 0.3657(3) 0.2787(3) 0.0167(2) 0.0149(8) Uani 1 1 d . . . . .
H31 H 0.302241 0.213950 -0.041176 0.018 Uiso 1 1 calc R . . . .
C11 C 0.7204(3) 0.5027(3) 0.4313(3) 0.0188(8) Uani 1 1 d . . . . .
H11 H 0.670600 0.530618 0.456284 0.023 Uiso 1 1 calc R . . . .
C8 C 0.8552(3) 0.4055(3) 0.3475(3) 0.0187(8) Uani 1 1 d . . . . .
C32 C 0.4308(3) 0.2499(3) 0.0757(2) 0.0147(8) Uani 1 1 d . . . . .
C16 C 0.8325(3) 0.9875(3) 0.6474(3) 0.0178(8) Uani 1 1 d . . . . .
H16 H 0.807717 1.015173 0.704431 0.021 Uiso 1 1 calc R . . . .
C21 C 0.6737(4) 0.7624(4) 0.6881(3) 0.0312(10) Uani 1 1 d . . . . .
H21A H 0.706806 0.710618 0.659974 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.607824 0.715295 0.707878 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.736565 0.839415 0.744248 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.2958(3) 0.5621(4) 0.2988(3) 0.0280(10) Uani 1 1 d . . . . .
H24 H 0.224491 0.482580 0.261683 0.034 Uiso 1 1 calc R . . . .
C43 C 0.2828(3) 0.6797(3) 0.0562(3) 0.0185(8) Uani 1 1 d . . . . .
H43 H 0.200663 0.630160 0.017542 0.022 Uiso 1 1 calc R . . . .
C17 C 0.8586(3) 1.0877(3) 0.6085(3) 0.0221(9) Uani 1 1 d . . . . .
H17A H 0.881141 1.063941 0.551029 0.033 Uiso 1 1 calc GR . . . .
H17B H 0.924456 1.169859 0.657945 0.033 Uiso 1 1 calc GR . . . .
H17C H 0.786621 1.092344 0.592183 0.033 Uiso 1 1 calc GR . . . .
C017 C 0.9804(3) 0.7178(3) 0.0604(3) 0.0169(8) Uani 1 1 d . . . . .
C20 C 0.5692(3) 0.8767(4) 0.6528(3) 0.0264(9) Uani 1 1 d . . . . .
H20A H 0.629596 0.953896 0.709921 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.501427 0.828017 0.670092 0.040 Uiso 1 1 calc GR . . . .
H20C H 0.541135 0.898150 0.603924 0.040 Uiso 1 1 calc GR . . . .
C39 C 0.5278(3) 0.8305(3) 0.1748(2) 0.0135(8) Uani 1 1 d . . . . .
C41 C 0.4652(3) 0.8855(3) 0.1446(3) 0.0177(8) Uani 1 1 d . . . . .
H41 H 0.505794 0.973839 0.165803 0.021 Uiso 1 1 calc R . . . .
C9 C 0.8218(3) 0.3857(3) 0.4284(3) 0.0203(9) Uani 1 1 d . . . . .
C10 C 0.7543(3) 0.4370(3) 0.4690(3) 0.0226(9) Uani 1 1 d . . . . .
H10 H 0.732682 0.425804 0.522058 0.027 Uiso 1 1 calc R . . . .
C35 C 0.3960(3) 0.1150(3) 0.0498(3) 0.0203(9) Uani 1 1 d . . . . .
C25 C 0.2927(4) 0.6724(4) 0.3196(3) 0.0279(10) Uani 1 1 d . . . . .
H25 H 0.219192 0.667866 0.297621 0.034 Uiso 1 1 calc R . . . .
C12 C 0.8573(4) 0.3136(4) 0.4642(3) 0.0282(10) Uani 1 1 d . . . . .
H12 H 0.838689 0.303223 0.518327 0.034 Uiso 1 1 calc R . . . .
C26 C 0.3991(4) 0.7902(4) 0.3732(3) 0.0270(10) Uani 1 1 d . . . . .
H26 H 0.397227 0.864911 0.386306 0.032 Uiso 1 1 calc R . . . .
C18 C 0.9464(3) 0.9847(4) 0.6857(3) 0.0233(9) Uani 1 1 d . . . . .
H18A H 0.923417 0.913134 0.701041 0.035 Uiso 1 1 calc GR . . . .
H18B H 1.002429 1.062870 0.743779 0.035 Uiso 1 1 calc GR . . . .
H18C H 0.984936 0.976349 0.636475 0.035 Uiso 1 1 calc GR . . . .
C6 C 0.9628(3) 0.5388(3) 0.2126(3) 0.0172(8) Uani 1 1 d . . . . .
H6 H 1.001506 0.498671 0.229610 0.021 Uiso 1 1 calc R . . . .
C42 C 0.3466(3) 0.8116(3) 0.0852(3) 0.0201(9) Uani 1 1 d . . . . .
H42 H 0.307752 0.849024 0.063748 0.024 Uiso 1 1 calc R . . . .
C13 C 0.9176(4) 0.2600(4) 0.4210(3) 0.0328(11) Uani 1 1 d . . . . .
H13 H 0.944595 0.217695 0.447754 0.039 Uiso 1 1 calc R . . . .
C15 C 0.9081(3) 0.3384(4) 0.2995(3) 0.0263(9) Uani 1 1 d . . . . .
H15 H 0.922102 0.341671 0.242225 0.032 Uiso 1 1 calc R . . . .
C14 C 0.9394(4) 0.2684(4) 0.3353(3) 0.0365(11) Uani 1 1 d . . . . .
H14 H 0.975412 0.226025 0.302865 0.044 Uiso 1 1 calc R . . . .


_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 2.4555(9) . ?
Ir1 N2 2.052(2) . ?
Ir1 N3 2.188(3) . ?
Ir1 N1 2.032(2) . ?
Ir1 C28 2.009(3) . ?
Ir1 C2 1.972(3) . ?
S1 C00I 1.738(4) . ?
F003 C35 1.338(4) . ?
F004 C35 1.356(4) . ?
F005 C35 1.336(4) . ?
N2 C37 1.343(4) . ?
N2 C36 1.371(4) . ?
F007 C017 1.329(4) . ?
F008 C017 1.328(4) . ?
F009 C017 1.343(4) . ?
N3 C00I 1.341(4) . ?
N3 C22 1.415(4) . ?
N1 C7 1.347(4) . ?
N1 C11 1.373(4) . ?
N4 C00I 1.342(4) . ?
N4 C19 1.487(4) . ?
N4 C16 1.495(4) . ?
C28 C29 1.417(4) . ?
C28 C33 1.391(5) . ?
C37 C29 1.475(4) . ?
C37 C38 1.436(4) . ?
C29 C30 1.396(4) . ?
C2 C3 1.413(4) . ?
C2 C1 1.426(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C7 C1 1.486(5) . ?
C7 C8 1.438(4) . ?
C38 C44 1.413(5) . ?
C38 C39 1.427(4) . ?
C1 C6 1.391(5) . ?
C4 C5 1.388(5) . ?
C4 C017 1.500(5) . ?
C36 H36 0.9300 . ?
C36 C40 1.357(4) . ?
C19 H19 0.9800 . ?
C19 C21 1.531(5) . ?
C19 C20 1.524(5) . ?
C22 C23 1.386(5) . ?
C22 C27 1.402(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.359(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.388(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.406(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.374(5) . ?
C40 H40 0.9300 . ?
C40 C39 1.406(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.398(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.351(5) . ?
C8 C9 1.430(5) . ?
C8 C15 1.409(5) . ?
C32 C35 1.484(5) . ?
C16 H16 0.9800 . ?
C16 C17 1.526(4) . ?
C16 C18 1.525(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.373(6) . ?
C43 H43 0.9300 . ?
C43 C42 1.396(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C39 C41 1.411(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.357(5) . ?
C9 C10 1.399(5) . ?
C9 C12 1.422(5) . ?
C10 H10 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.380(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.350(6) . ?
C26 H26 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C6 H6 0.9300 . ?
C42 H42 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.408(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.368(5) . ?
C14 H14 0.9300 . ?

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
N2 Ir1 S1 97.77(8) . . ?
N2 Ir1 N3 83.52(10) . . ?
N3 Ir1 S1 66.09(8) . . ?
N1 Ir1 S1 87.54(8) . . ?
N1 Ir1 N2 174.68(11) . . ?
N1 Ir1 N3 98.48(10) . . ?
C28 Ir1 S1 169.91(10) . . ?
C28 Ir1 N2 79.43(11) . . ?
C28 Ir1 N3 103.88(12) . . ?
C28 Ir1 N1 95.29(11) . . ?
C2 Ir1 S1 101.07(10) . . ?
C2 Ir1 N2 99.99(11) . . ?
C2 Ir1 N3 167.11(12) . . ?
C2 Ir1 N1 79.14(12) . . ?
C2 Ir1 C28 88.98(13) . . ?
C00I S1 Ir1 81.45(12) . . ?
C37 N2 Ir1 116.2(2) . . ?
C37 N2 C36 120.3(3) . . ?
C36 N2 Ir1 122.8(2) . . ?
C00I N3 Ir1 101.8(2) . . ?
C00I N3 C22 122.4(3) . . ?
C22 N3 Ir1 123.5(2) . . ?
C7 N1 Ir1 118.5(2) . . ?
C7 N1 C11 120.1(3) . . ?
C11 N1 Ir1 121.3(2) . . ?
C00I N4 C19 119.7(3) . . ?
C00I N4 C16 122.5(3) . . ?
C19 N4 C16 116.4(3) . . ?
C29 C28 Ir1 114.9(2) . . ?
C33 C28 Ir1 127.6(2) . . ?
C33 C28 C29 117.4(3) . . ?
N2 C37 C29 112.9(3) . . ?
N2 C37 C38 120.3(3) . . ?
C38 C37 C29 126.8(3) . . ?
C28 C29 C37 114.2(3) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 C37 125.3(3) . . ?
C3 C2 Ir1 126.1(2) . . ?
C3 C2 C1 116.6(3) . . ?
C1 C2 Ir1 117.0(2) . . ?
N3 C00I S1 110.6(2) . . ?
N3 C00I N4 124.7(3) . . ?
N4 C00I S1 124.6(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
N1 C7 C1 112.0(3) . . ?
N1 C7 C8 120.5(3) . . ?
C8 C7 C1 127.5(3) . . ?
C44 C38 C37 124.2(3) . . ?
C44 C38 C39 117.8(3) . . ?
C39 C38 C37 118.0(3) . . ?
C2 C1 C7 112.8(3) . . ?
C6 C1 C2 120.6(3) . . ?
C6 C1 C7 126.4(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 C017 120.4(3) . . ?
C5 C4 C017 119.0(3) . . ?
N2 C36 H36 118.9 . . ?
C40 C36 N2 122.2(3) . . ?
C40 C36 H36 118.9 . . ?
N4 C19 H19 107.4 . . ?
N4 C19 C21 109.8(3) . . ?
N4 C19 C20 113.3(3) . . ?
C21 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C20 C19 C21 111.3(3) . . ?
C23 C22 N3 119.3(3) . . ?
C23 C22 C27 117.9(3) . . ?
C27 C22 N3 122.3(3) . . ?
C38 C44 H44 119.4 . . ?
C43 C44 C38 121.3(3) . . ?
C43 C44 H44 119.4 . . ?
C28 C33 H33 118.9 . . ?
C32 C33 C28 122.2(3) . . ?
C32 C33 H33 118.9 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C36 C40 H40 120.0 . . ?
C36 C40 C39 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(3) . . ?
C32 C31 H31 120.5 . . ?
N1 C11 H11 118.9 . . ?
C10 C11 N1 122.2(3) . . ?
C10 C11 H11 118.9 . . ?
C9 C8 C7 117.5(3) . . ?
C15 C8 C7 124.9(3) . . ?
C15 C8 C9 117.5(3) . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 C35 119.6(3) . . ?
C31 C32 C35 120.6(3) . . ?
N4 C16 H16 105.9 . . ?
N4 C16 C17 110.8(3) . . ?
N4 C16 C18 114.9(3) . . ?
C17 C16 H16 105.9 . . ?
C18 C16 H16 105.9 . . ?
C18 C16 C17 112.7(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C44 C43 H43 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F007 C017 F009 106.1(3) . . ?
F007 C017 C4 113.0(3) . . ?
F008 C017 F007 107.2(3) . . ?
F008 C017 F009 105.8(3) . . ?
F008 C017 C4 112.4(3) . . ?
F009 C017 C4 111.9(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C40 C39 C38 118.4(3) . . ?
C40 C39 C41 122.6(3) . . ?
C41 C39 C38 119.0(3) . . ?
C39 C41 H41 119.5 . . ?
C42 C41 C39 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 C12 122.3(3) . . ?
C12 C9 C8 119.0(4) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
F003 C35 F004 105.1(3) . . ?
F003 C35 C32 114.2(3) . . ?
F004 C35 C32 111.7(3) . . ?
F005 C35 F003 106.8(3) . . ?
F005 C35 F004 105.4(3) . . ?
F005 C35 C32 113.0(3) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C9 C12 H12 119.4 . . ?
C13 C12 C9 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C8 C15 H15 119.3 . . ?
C14 C15 C8 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 164.1 32.4 ?
2 0.364 0.929 0.569 11.3 0.0 ?
3 0.636 0.071 0.431 11.3 0.7 ?


_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 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.727
_chemical_properties_physical    Air-sensitive,Light-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ybyb
_database_code_depnum_ccdc_archive 'CCDC 1950978'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Shenzhen University
China
;
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_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         'C42 H39 F6 Ir N4 S'
_chemical_formula_sum            'C42 H39 F6 Ir N4 S'
_chemical_formula_weight         938.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
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      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                   12.1968(5)
_cell_length_b                   12.2974(5)
_cell_length_c                   14.9668(6)
_cell_angle_alpha                95.331(3)
_cell_angle_beta                 97.300(3)
_cell_angle_gamma                118.359(4)
_cell_volume                     1928.99(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6431
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.6550
_cell_measurement_theta_min      2.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12875
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.912
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_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    -57.00  40.00   1.00    4.50    --   11.74 -57.00 -30.00   97
  2  ω    -13.00  79.00   1.00    4.50    --   11.74  77.00-120.00   92
  3  ω    -12.00  85.00   1.00    4.50    --   11.74  57.00 120.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0253587000
_diffrn_orient_matrix_UB_12      -0.0480258000
_diffrn_orient_matrix_UB_13      -0.0390957000
_diffrn_orient_matrix_UB_21      -0.0273045000
_diffrn_orient_matrix_UB_22      0.0319608000
_diffrn_orient_matrix_UB_23      -0.0228886000
_diffrn_orient_matrix_UB_31      0.0561429000
_diffrn_orient_matrix_UB_32      0.0332394000
_diffrn_orient_matrix_UB_33      -0.0174091000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6029
_reflns_number_total             6797
_reflns_odcompleteness_completeness 99.95
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         1.391
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.035
_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)+(0.0270P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0782
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C33(H33), C37(H37), C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C31(H31), C30(H30), C17(H17), C18(H18), C28(H28), C21(H21),
 C12(H12), C11(H11), C14(H14), C6(H6), C22(H22), C7(H7), C9(H9), C8(H8),
 C24(H24), C23(H23)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,H39B,
 H39C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C)
;
_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 0.27601(2) 0.33748(2) 0.74679(2) 0.01672(8) Uani 1 1 d . . . . .
S1 S 0.22731(11) 0.17546(13) 0.84487(8) 0.0219(3) Uani 1 1 d . . . . .
F3 F 0.8800(3) 0.5015(4) 0.8513(2) 0.0524(11) Uani 1 1 d . . . . .
F2 F 0.8338(3) 0.5463(4) 0.7237(2) 0.0468(10) Uani 1 1 d . . . . .
N1 N 0.3016(3) 0.2466(4) 0.6368(3) 0.0172(9) Uani 1 1 d . . . . .
N3 N 0.0747(3) 0.1934(4) 0.7231(3) 0.0180(10) Uani 1 1 d . . . . .
N2 N 0.2759(3) 0.4569(4) 0.8503(3) 0.0158(9) Uani 1 1 d . . . . .
F1 F 0.7389(3) 0.3578(4) 0.7432(3) 0.0668(13) Uani 1 1 d . . . . .
F5 F 0.2517(4) 0.7845(4) 0.5489(3) 0.0715(13) Uani 1 1 d . . . . .
N4 N -0.0360(4) 0.0125(4) 0.7911(3) 0.0232(10) Uani 1 1 d . . . . .
C27 C 0.4624(4) 0.4467(4) 0.7960(3) 0.0148(11) Uani 1 1 d . . . . .
C26 C 0.4954(4) 0.5379(5) 0.8735(3) 0.0179(11) Uani 1 1 d . . . . .
F4 F 0.2557(5) 0.7736(5) 0.6865(3) 0.0879(16) Uani 1 1 d . . . . .
C5 C 0.3151(4) 0.1424(5) 0.6406(4) 0.0234(12) Uani 1 1 d . . . . .
H5 H 0.304597 0.107436 0.693505 0.028 Uiso 1 1 calc R . . . .
C4 C 0.3427(4) 0.0887(5) 0.5710(4) 0.0250(13) Uani 1 1 d . . . . .
H4 H 0.346947 0.015777 0.575085 0.030 Uiso 1 1 calc R . . . .
C15 C 0.2774(4) 0.4452(5) 0.6534(3) 0.0204(12) Uani 1 1 d . . . . .
C25 C 0.3887(4) 0.5519(5) 0.8957(3) 0.0171(11) Uani 1 1 d . . . . .
C31 C 0.6187(4) 0.5989(5) 0.9261(3) 0.0209(12) Uani 1 1 d . . . . .
H31 H 0.638027 0.653814 0.980218 0.025 Uiso 1 1 calc R . . . .
C33 C -0.0416(4) 0.1618(5) 0.6559(3) 0.0225(12) Uani 1 1 d . . . . .
H33 H -0.111330 0.081177 0.663144 0.027 Uiso 1 1 calc R . . . .
C1 C 0.3175(4) 0.3011(5) 0.5611(3) 0.0195(12) Uani 1 1 d . . . . .
C36 C 0.0742(4) 0.1210(5) 0.7799(3) 0.0205(12) Uani 1 1 d . . . . .
C30 C 0.7120(4) 0.5781(5) 0.8981(3) 0.0230(13) Uani 1 1 d . . . . .
H30 H 0.794026 0.619734 0.932744 0.028 Uiso 1 1 calc R . . . .
C29 C 0.6827(4) 0.4948(5) 0.8181(3) 0.0217(12) Uani 1 1 d . . . . .
F6 F 0.0827(4) 0.6620(4) 0.5886(4) 0.105(2) Uani 1 1 d . . . . .
C2 C 0.3591(4) 0.2545(5) 0.4879(3) 0.0229(12) Uani 1 1 d . . . . .
C20 C 0.3948(5) 0.6534(5) 0.9545(3) 0.0221(12) Uani 1 1 d . . . . .
C10 C 0.2908(4) 0.4057(5) 0.5660(3) 0.0215(12) Uani 1 1 d . . . . .
C17 C 0.1649(4) 0.4507(5) 0.8678(3) 0.0247(13) Uani 1 1 d . . . . .
H17 H 0.087699 0.383761 0.836344 0.030 Uiso 1 1 calc R . . . .
C18 C 0.1645(5) 0.5379(5) 0.9286(4) 0.0288(14) Uani 1 1 d . . . . .
H18 H 0.087715 0.527709 0.940986 0.035 Uiso 1 1 calc R . . . .
C28 C 0.5596(4) 0.4288(5) 0.7681(3) 0.0211(12) Uani 1 1 d . . . . .
H28 H 0.540869 0.372014 0.715271 0.025 Uiso 1 1 calc R . . . .
C38 C -0.0230(5) -0.1133(5) 0.6597(4) 0.0345(15) Uani 1 1 d . . . . .
H38A H -0.083256 -0.098886 0.622335 0.052 Uiso 1 1 calc GR . . . .
H38B H -0.034443 -0.194321 0.636892 0.052 Uiso 1 1 calc GR . . . .
H38C H 0.061612 -0.049695 0.657974 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.5082(5) 0.7684(5) 0.9921(4) 0.0312(14) Uani 1 1 d . . . . .
H21 H 0.584583 0.780294 0.977488 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3653(4) 0.1434(5) 0.4918(4) 0.0253(13) Uani 1 1 d . . . . .
C12 C 0.2385(5) 0.5523(6) 0.5041(4) 0.0339(14) Uani 1 1 d . . . . .
H12 H 0.222239 0.585923 0.454235 0.041 Uiso 1 1 calc R . . . .
C11 C 0.2668(5) 0.4577(5) 0.4917(4) 0.0255(13) Uani 1 1 d . . . . .
H11 H 0.270118 0.427515 0.433387 0.031 Uiso 1 1 calc R . . . .
C14 C 0.2503(4) 0.5434(5) 0.6642(4) 0.0257(13) Uani 1 1 d . . . . .
H14 H 0.242898 0.572287 0.721591 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3986(5) 0.3173(6) 0.4130(3) 0.0302(14) Uani 1 1 d . . . . .
H6 H 0.402429 0.394498 0.411404 0.036 Uiso 1 1 calc R . . . .
C37 C -0.0434(5) -0.1086(5) 0.7571(4) 0.0294(13) Uani 1 1 d . . . . .
H37 H -0.130842 -0.174268 0.755312 0.035 Uiso 1 1 calc R . . . .
C34 C -0.0159(4) 0.1514(5) 0.5603(3) 0.0249(13) Uani 1 1 d . . . . .
H34A H 0.044400 0.232763 0.550249 0.037 Uiso 1 1 calc GR . . . .
H34B H -0.093631 0.119275 0.516584 0.037 Uiso 1 1 calc GR . . . .
H34C H 0.017952 0.095443 0.553195 0.037 Uiso 1 1 calc GR . . . .
C40 C -0.0614(5) 0.0239(6) 0.8847(4) 0.0298(14) Uani 1 1 d . . . . .
H40 H 0.006477 0.025261 0.928445 0.036 Uiso 1 1 calc R . . . .
C19 C 0.2789(5) 0.6443(5) 0.9739(4) 0.0285(13) Uani 1 1 d . . . . .
C13 C 0.2342(5) 0.5981(5) 0.5905(4) 0.0300(14) Uani 1 1 d . . . . .
C35 C -0.0783(5) 0.2631(6) 0.6727(4) 0.0314(14) Uani 1 1 d . . . . .
H35A H -0.099370 0.265355 0.732246 0.047 Uiso 1 1 calc GR . . . .
H35B H -0.150468 0.244641 0.627047 0.047 Uiso 1 1 calc GR . . . .
H35C H -0.008290 0.343054 0.669353 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.5079(5) 0.8613(6) 1.0489(4) 0.0423(17) Uani 1 1 d . . . . .
H22 H 0.583950 0.934672 1.073226 0.051 Uiso 1 1 calc R . . . .
C32 C 0.7830(5) 0.4746(6) 0.7849(4) 0.0330(15) Uani 1 1 d . . . . .
C7 C 0.4310(5) 0.2649(7) 0.3429(4) 0.0426(17) Uani 1 1 d . . . . .
H7 H 0.455062 0.306220 0.293879 0.051 Uiso 1 1 calc R . . . .
C9 C 0.3985(5) 0.0909(6) 0.4181(4) 0.0343(15) Uani 1 1 d . . . . .
H9 H 0.400113 0.016252 0.419778 0.041 Uiso 1 1 calc R . . . .
C8 C 0.4282(5) 0.1505(7) 0.3446(4) 0.0426(17) Uani 1 1 d . . . . .
H8 H 0.446534 0.114377 0.295448 0.051 Uiso 1 1 calc R . . . .
C39 C 0.0432(6) -0.1425(6) 0.8173(4) 0.0447(17) Uani 1 1 d . . . . .
H39A H 0.130336 -0.084576 0.816667 0.067 Uiso 1 1 calc GR . . . .
H39B H 0.024414 -0.226161 0.794052 0.067 Uiso 1 1 calc GR . . . .
H39C H 0.029089 -0.137960 0.878852 0.067 Uiso 1 1 calc GR . . . .
C42 C -0.0651(5) 0.1442(6) 0.9083(4) 0.0420(17) Uani 1 1 d . . . . .
H42A H 0.017388 0.214715 0.910692 0.063 Uiso 1 1 calc GR . . . .
H42B H -0.089080 0.147485 0.966688 0.063 Uiso 1 1 calc GR . . . .
H42C H -0.125971 0.146779 0.862322 0.063 Uiso 1 1 calc GR . . . .
C24 C 0.2832(5) 0.7422(6) 1.0329(4) 0.0412(17) Uani 1 1 d . . . . .
H24 H 0.207642 0.734667 1.046090 0.049 Uiso 1 1 calc R . . . .
C23 C 0.3939(6) 0.8477(6) 1.0712(5) 0.0491(18) Uani 1 1 d . . . . .
H23 H 0.394590 0.910186 1.111709 0.059 Uiso 1 1 calc R . . . .
C16 C 0.2037(6) 0.7013(7) 0.6045(4) 0.0461(17) Uani 1 1 d . . . . .
C41 C -0.1881(5) -0.0858(7) 0.8920(4) 0.053(2) Uani 1 1 d . . . . .
H41A H -0.253700 -0.092786 0.845016 0.079 Uiso 1 1 calc GR . . . .
H41B H -0.207123 -0.072064 0.950897 0.079 Uiso 1 1 calc GR . . . .
H41C H -0.183620 -0.161883 0.884550 0.079 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 S1 2.4735(14) . ?
Ir1 N1 2.044(4) . ?
Ir1 N3 2.196(4) . ?
Ir1 N2 2.034(4) . ?
Ir1 C27 2.002(4) . ?
Ir1 C15 2.010(5) . ?
S1 C36 1.764(5) . ?
F3 C32 1.329(6) . ?
F2 C32 1.332(7) . ?
N1 C5 1.372(6) . ?
N1 C1 1.358(6) . ?
N3 C33 1.488(5) . ?
N3 C36 1.285(6) . ?
N2 C25 1.344(6) . ?
N2 C17 1.379(6) . ?
F1 C32 1.325(7) . ?
F5 C16 1.340(8) . ?
N4 C36 1.418(6) . ?
N4 C37 1.484(7) . ?
N4 C40 1.481(6) . ?
C27 C26 1.406(7) . ?
C27 C28 1.409(6) . ?
C26 C25 1.465(6) . ?
C26 C31 1.401(6) . ?
F4 C16 1.327(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.344(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.410(7) . ?
C15 C10 1.409(7) . ?
C15 C14 1.396(7) . ?
C25 C20 1.424(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.384(7) . ?
C33 H33 0.9800 . ?
C33 C34 1.511(7) . ?
C33 C35 1.521(7) . ?
C1 C2 1.444(7) . ?
C1 C10 1.467(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(7) . ?
C29 C28 1.385(7) . ?
C29 C32 1.492(7) . ?
F6 C16 1.296(7) . ?
C2 C3 1.410(8) . ?
C2 C6 1.425(7) . ?
C20 C21 1.422(7) . ?
C20 C19 1.435(7) . ?
C10 C11 1.399(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.343(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(7) . ?
C28 H28 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C37 1.510(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.361(8) . ?
C3 C9 1.424(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.365(8) . ?
C12 C13 1.379(8) . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.385(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(8) . ?
C37 H37 0.9800 . ?
C37 C39 1.533(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C42 1.512(8) . ?
C40 C41 1.520(8) . ?
C19 C24 1.401(7) . ?
C13 C16 1.488(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.407(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.370(9) . ?
C8 H8 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.355(8) . ?
C23 H23 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 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
N1 Ir1 S1 98.30(12) . . ?
N1 Ir1 N3 90.67(14) . . ?
N3 Ir1 S1 65.51(11) . . ?
N2 Ir1 S1 90.38(12) . . ?
N2 Ir1 N1 169.49(16) . . ?
N2 Ir1 N3 98.36(15) . . ?
C27 Ir1 S1 99.63(14) . . ?
C27 Ir1 N1 93.75(17) . . ?
C27 Ir1 N3 164.99(17) . . ?
C27 Ir1 N2 78.89(17) . . ?
C27 Ir1 C15 92.40(19) . . ?
C15 Ir1 S1 167.90(13) . . ?
C15 Ir1 N1 79.41(18) . . ?
C15 Ir1 N3 102.52(17) . . ?
C15 Ir1 N2 93.30(18) . . ?
C36 S1 Ir1 80.04(18) . . ?
C5 N1 Ir1 122.5(3) . . ?
C1 N1 Ir1 116.8(3) . . ?
C1 N1 C5 120.4(4) . . ?
C33 N3 Ir1 135.3(3) . . ?
C36 N3 Ir1 102.7(3) . . ?
C36 N3 C33 121.6(4) . . ?
C25 N2 Ir1 117.8(3) . . ?
C25 N2 C17 119.9(4) . . ?
C17 N2 Ir1 121.9(3) . . ?
C36 N4 C37 115.0(4) . . ?
C36 N4 C40 111.6(4) . . ?
C40 N4 C37 114.5(4) . . ?
C26 C27 Ir1 115.5(3) . . ?
C26 C27 C28 118.0(4) . . ?
C28 C27 Ir1 125.8(4) . . ?
C27 C26 C25 114.0(4) . . ?
C31 C26 C27 120.2(4) . . ?
C31 C26 C25 125.6(4) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 N1 122.7(5) . . ?
C4 C5 H5 118.7 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C10 C15 Ir1 115.5(4) . . ?
C14 C15 Ir1 125.8(4) . . ?
C14 C15 C10 118.1(5) . . ?
N2 C25 C26 112.3(4) . . ?
N2 C25 C20 120.4(4) . . ?
C20 C25 C26 127.3(4) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(5) . . ?
C30 C31 H31 119.8 . . ?
N3 C33 H33 109.2 . . ?
N3 C33 C34 109.1(4) . . ?
N3 C33 C35 109.9(4) . . ?
C34 C33 H33 109.2 . . ?
C34 C33 C35 110.2(5) . . ?
C35 C33 H33 109.2 . . ?
N1 C1 C2 119.1(5) . . ?
N1 C1 C10 113.2(4) . . ?
C2 C1 C10 127.7(5) . . ?
N3 C36 S1 111.7(4) . . ?
N3 C36 N4 124.5(4) . . ?
N4 C36 S1 123.8(4) . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C30 C29 C32 120.7(4) . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 C32 119.0(5) . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 C6 117.9(5) . . ?
C6 C2 C1 123.4(5) . . ?
C25 C20 C19 118.8(4) . . ?
C21 C20 C25 124.6(5) . . ?
C21 C20 C19 116.5(5) . . ?
C15 C10 C1 114.2(4) . . ?
C11 C10 C15 119.8(5) . . ?
C11 C10 C1 125.7(5) . . ?
N2 C17 H17 118.9 . . ?
C18 C17 N2 122.3(5) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.6 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 C9 121.1(5) . . ?
C2 C3 C9 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14 119.6 . . ?
C2 C6 H6 119.7 . . ?
C7 C6 C2 120.6(6) . . ?
C7 C6 H6 119.7 . . ?
N4 C37 C38 110.2(5) . . ?
N4 C37 H37 106.5 . . ?
N4 C37 C39 115.5(4) . . ?
C38 C37 H37 106.5 . . ?
C38 C37 C39 111.1(5) . . ?
C39 C37 H37 106.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C40 H40 109.2 . . ?
N4 C40 C42 109.8(5) . . ?
N4 C40 C41 110.8(4) . . ?
C42 C40 H40 109.2 . . ?
C42 C40 C41 108.6(5) . . ?
C41 C40 H40 109.2 . . ?
C18 C19 C20 117.3(5) . . ?
C24 C19 C20 119.6(5) . . ?
C24 C19 C18 123.0(5) . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 C16 120.3(5) . . ?
C14 C13 C16 119.2(5) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
F3 C32 F2 105.5(4) . . ?
F3 C32 C29 113.0(5) . . ?
F2 C32 C29 112.4(5) . . ?
F1 C32 F3 107.3(5) . . ?
F1 C32 F2 105.3(5) . . ?
F1 C32 C29 112.7(5) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(6) . . ?
C8 C7 H7 119.6 . . ?
C3 C9 H9 120.0 . . ?
C8 C9 C3 119.9(6) . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.1(5) . . ?
C23 C24 H24 119.0 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(6) . . ?
C24 C23 H23 120.4 . . ?
F5 C16 C13 112.4(6) . . ?
F4 C16 F5 102.0(6) . . ?
F4 C16 C13 114.0(5) . . ?
F6 C16 F5 105.4(5) . . ?
F6 C16 F4 109.2(6) . . ?
F6 C16 C13 113.0(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_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 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# 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_benan
_database_code_depnum_ccdc_archive 'CCDC 1950977'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Shenzhen University
China
;
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_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         'C48 H35 F6 Ir N4 S'
_chemical_formula_sum            'C48 H35 F6 Ir N4 S'
_chemical_formula_weight         1006.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
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      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                   12.4517(4)
_cell_length_b                   13.3873(9)
_cell_length_c                   14.2244(7)
_cell_angle_alpha                69.304(5)
_cell_angle_beta                 74.850(4)
_cell_angle_gamma                66.706(5)
_cell_volume                     2016.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.2500
_cell_measurement_theta_min      3.0070
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    3.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15717
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  33.00   1.00    1.00    --   11.74 -37.00  30.00   91
  2  ω      2.00  87.00   1.00    1.00    --   11.74  77.00 -30.00   85
  3  ω     -9.00  24.00   1.00    1.00    --  -11.59 -99.00-180.00   33
  4  ω    -18.00  53.00   1.00    1.00    --   11.74 -99.00-180.00   71
  5  ω    -45.00  11.00   1.00    1.00    --  -11.59 -37.00-150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0018887000
_diffrn_orient_matrix_UB_12      0.0562488000
_diffrn_orient_matrix_UB_13      -0.0090822000
_diffrn_orient_matrix_UB_21      0.0619556000
_diffrn_orient_matrix_UB_22      -0.0198171000
_diffrn_orient_matrix_UB_23      -0.0001813000
_diffrn_orient_matrix_UB_31      0.0091070000
_diffrn_orient_matrix_UB_32      0.0076458000
_diffrn_orient_matrix_UB_33      -0.0530749000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6537
_reflns_number_total             7083
_reflns_odcompleteness_completeness 99.95
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         1.246
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0327
_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)+(0.0155P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
3.a Ternary CH refined with riding coordinates:
 C32(H32)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C30(H30), C10(H10), C21(H21), C19(H19), C11(H11), C2(H2), C18(H18),
 C5(H5), C47(H47), C28(H28), C14(H14), C15(H15), C4(H4), C46(H46), C26(H26),
 C25(H25), C37(H37), C12(H12), C13(H13), C27(H27), C43(H43), C45(H45), C41(H41),
  C44(H44), C40(H40), C38(H38), C39(H39)
3.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_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 0.70021(2) 0.61363(2) 0.23673(2) 0.00833(6) Uani 1 1 d . . . . .
S1 S 0.60801(8) 0.46566(10) 0.32481(7) 0.0126(2) Uani 1 1 d . . . . .
F4 F 0.9756(2) 0.7843(2) -0.11546(16) 0.0227(6) Uani 1 1 d . . . . .
F5 F 0.9174(2) 0.9587(2) -0.11442(16) 0.0281(7) Uani 1 1 d . . . . .
F2 F 0.42383(19) 1.0678(2) 0.21488(17) 0.0235(6) Uani 1 1 d . . . . .
F6 F 1.08238(19) 0.8434(2) -0.06487(17) 0.0261(7) Uani 1 1 d . . . . .
F3 F 0.2915(2) 1.1225(2) 0.11998(18) 0.0292(7) Uani 1 1 d . . . . .
N2 N 0.6833(3) 0.6685(3) 0.3580(2) 0.0106(8) Uani 1 1 d . . . . .
N1 N 0.7118(3) 0.5744(3) 0.1076(2) 0.0084(7) Uani 1 1 d . . . . .
F1 F 0.2744(2) 1.0110(2) 0.26991(18) 0.0302(7) Uani 1 1 d . . . . .
C16 C 0.7984(3) 0.7147(4) 0.1791(3) 0.0095(9) Uani 1 1 d . U . . .
N3 N 0.8216(3) 0.4504(3) 0.3134(2) 0.0104(8) Uani 1 1 d . . . . .
N4 N 0.7841(3) 0.2757(3) 0.4105(2) 0.0142(8) Uani 1 1 d . . . . .
C31 C 0.6107(3) 0.6411(4) 0.4480(3) 0.0125(10) Uani 1 1 d . . . . .
H31 H 0.564245 0.599379 0.452073 0.015 Uiso 1 1 calc R . . . .
C30 C 0.6049(3) 0.6721(4) 0.5291(3) 0.0129(10) Uani 1 1 d . . . . .
H30 H 0.551089 0.656273 0.586454 0.016 Uiso 1 1 calc R . . . .
C10 C 0.8035(3) 0.4530(4) -0.0008(3) 0.0148(10) Uani 1 1 d . . . . .
H10 H 0.868947 0.395785 -0.020117 0.018 Uiso 1 1 calc R . . . .
C23 C 0.7483(3) 0.7327(4) 0.3497(3) 0.0104(9) Uani 1 1 d . . . . .
C1 C 0.5684(3) 0.7440(4) 0.1719(3) 0.0093(9) Uani 1 1 d . . . . .
C21 C 0.8550(3) 0.7419(4) 0.0779(3) 0.0099(9) Uani 1 1 d . . . . .
H21 H 0.855117 0.705007 0.033376 0.012 Uiso 1 1 calc R . . . .
C7 C 0.6222(3) 0.6372(4) 0.0511(3) 0.0099(9) Uani 1 1 d . U . . .
C29 C 0.6792(3) 0.7286(4) 0.5286(3) 0.0119(9) Uani 1 1 d . . . . .
C42 C 0.7366(3) 0.2048(4) 0.3911(3) 0.0148(10) Uani 1 1 d . . . . .
C19 C 0.9078(3) 0.8810(4) 0.1083(3) 0.0180(10) Uani 1 1 d . . . . .
H19 H 0.941503 0.937763 0.084092 0.022 Uiso 1 1 calc R . . . .
C17 C 0.8054(3) 0.7682(4) 0.2449(3) 0.0111(9) Uani 1 1 d . . . . .
C20 C 0.9101(3) 0.8220(4) 0.0444(3) 0.0124(10) Uani 1 1 d . . . . .
C24 C 0.7573(3) 0.7562(4) 0.4371(3) 0.0089(9) Uani 1 1 d . U . . .
C11 C 0.8002(3) 0.4848(4) 0.0813(3) 0.0146(10) Uani 1 1 d . . . . .
H11 H 0.860921 0.443589 0.120807 0.017 Uiso 1 1 calc R . . . .
C8 C 0.6116(3) 0.5985(4) -0.0272(3) 0.0095(9) Uani 1 1 d . U . . .
C35 C 0.7519(3) 0.3899(4) 0.3511(3) 0.0128(10) Uani 1 1 d . . . . .
C2 C 0.5017(3) 0.8413(4) 0.2042(3) 0.0133(10) Uani 1 1 d . . . . .
H2 H 0.513305 0.845466 0.264518 0.016 Uiso 1 1 calc R . . . .
C9 C 0.7073(3) 0.5073(4) -0.0561(3) 0.0126(10) Uani 1 1 d . . . . .
C6 C 0.5457(3) 0.7386(4) 0.0807(3) 0.0110(9) Uani 1 1 d . . . . .
C18 C 0.8548(3) 0.8547(4) 0.2089(3) 0.0144(10) Uani 1 1 d . . . . .
H18 H 0.852249 0.894413 0.251898 0.017 Uiso 1 1 calc R . . . .
C32 C 0.9457(3) 0.4064(4) 0.3297(3) 0.0105(9) Uani 1 1 d . . . . .
H32 H 0.966717 0.325756 0.367044 0.013 Uiso 1 1 calc R . . . .
C36 C 0.8092(3) 0.2496(4) 0.5107(3) 0.0179(11) Uani 1 1 d . . . . .
C22 C 0.9696(4) 0.8510(4) -0.0620(3) 0.0173(10) Uani 1 1 d . . . . .
C5 C 0.4638(3) 0.8334(4) 0.0245(3) 0.0148(10) Uani 1 1 d . . . . .
H5 H 0.452128 0.832062 -0.036922 0.018 Uiso 1 1 calc R . . . .
C47 C 0.7555(4) 0.1971(4) 0.2923(3) 0.0228(11) Uani 1 1 d . . . . .
H47 H 0.801074 0.235415 0.241199 0.027 Uiso 1 1 calc R . . . .
C28 C 0.6826(3) 0.7545(4) 0.6153(3) 0.0165(10) Uani 1 1 d . . . . .
H28 H 0.630293 0.738769 0.673957 0.020 Uiso 1 1 calc R . . . .
C14 C 0.5025(3) 0.5980(4) -0.1457(3) 0.0164(10) Uani 1 1 d . . . . .
H14 H 0.433626 0.626440 -0.174643 0.020 Uiso 1 1 calc R . . . .
C15 C 0.5077(3) 0.6399(4) -0.0731(3) 0.0138(10) Uani 1 1 d . . . . .
H15 H 0.442061 0.696571 -0.053219 0.017 Uiso 1 1 calc R . . . .
C4 C 0.4006(3) 0.9275(4) 0.0577(3) 0.0155(10) Uani 1 1 d . . . . .
H4 H 0.345733 0.988529 0.019727 0.019 Uiso 1 1 calc R . . . .
C46 C 0.7073(4) 0.1334(4) 0.2700(3) 0.0255(11) Uani 1 1 d . . . . .
H46 H 0.718973 0.130494 0.203539 0.031 Uiso 1 1 calc R . . . .
C26 C 0.8437(3) 0.8223(4) 0.5270(3) 0.0135(9) Uani 1 1 d . U . . .
H26 H 0.900140 0.851092 0.527938 0.016 Uiso 1 1 calc R . . . .
C25 C 0.8424(3) 0.8003(4) 0.4414(3) 0.0118(9) Uani 1 1 d . . . . .
H25 H 0.897690 0.814324 0.384669 0.014 Uiso 1 1 calc R . . . .
C33 C 0.9617(3) 0.4712(4) 0.3919(3) 0.0194(11) Uani 1 1 d . . . . .
H33A H 0.948093 0.549014 0.352973 0.029 Uiso 1 1 calc GR . . . .
H33B H 1.040683 0.437784 0.408522 0.029 Uiso 1 1 calc GR . . . .
H33C H 0.906359 0.467523 0.453322 0.029 Uiso 1 1 calc GR . . . .
C37 C 0.7646(4) 0.3308(5) 0.5625(3) 0.0287(12) Uani 1 1 d . . . . .
H37 H 0.717306 0.403808 0.532757 0.034 Uiso 1 1 calc R . . . .
C12 C 0.7002(4) 0.4680(4) -0.1338(3) 0.0183(10) Uani 1 1 d . . . . .
H12 H 0.764554 0.411470 -0.155294 0.022 Uiso 1 1 calc R . . . .
C13 C 0.6003(4) 0.5123(4) -0.1772(3) 0.0206(11) Uani 1 1 d . . . . .
H13 H 0.596465 0.485717 -0.228006 0.025 Uiso 1 1 calc R . . . .
C27 C 0.7618(3) 0.8024(4) 0.6146(3) 0.0155(10) Uani 1 1 d . . . . .
H27 H 0.761401 0.821644 0.671437 0.019 Uiso 1 1 calc R . . . .
C3 C 0.4189(3) 0.9314(4) 0.1481(3) 0.0123(9) Uani 1 1 d . . . . .
C34 C 1.0263(3) 0.4208(4) 0.2277(3) 0.0200(11) Uani 1 1 d . . . . .
H34A H 1.029172 0.367872 0.195060 0.030 Uiso 1 1 calc GR . . . .
H34B H 1.104444 0.406802 0.238803 0.030 Uiso 1 1 calc GR . . . .
H34C H 0.995986 0.496634 0.185173 0.030 Uiso 1 1 calc GR . . . .
C43 C 0.6719(3) 0.1433(4) 0.4670(3) 0.0210(11) Uani 1 1 d . . . . .
H43 H 0.659885 0.146035 0.533485 0.025 Uiso 1 1 calc R . . . .
C45 C 0.6416(4) 0.0734(4) 0.3452(4) 0.0275(12) Uani 1 1 d . . . . .
H45 H 0.608870 0.030581 0.329620 0.033 Uiso 1 1 calc R . . . .
C41 C 0.8789(3) 0.1409(4) 0.5561(3) 0.0207(11) Uani 1 1 d . . . . .
H41 H 0.909401 0.086257 0.521141 0.025 Uiso 1 1 calc R . . . .
C44 C 0.6252(4) 0.0779(4) 0.4435(4) 0.0278(12) Uani 1 1 d . . . . .
H44 H 0.582390 0.036663 0.494607 0.033 Uiso 1 1 calc R . . . .
C01L C 0.3533(3) 1.0315(4) 0.1865(3) 0.0179(10) Uani 1 1 d . . . . .
C40 C 0.9031(4) 0.1136(5) 0.6530(3) 0.0270(12) Uani 1 1 d . . . . .
H40 H 0.948794 0.040111 0.683418 0.032 Uiso 1 1 calc R . . . .
C38 C 0.7911(4) 0.3022(5) 0.6591(3) 0.0400(15) Uani 1 1 d . . . . .
H38 H 0.761728 0.357137 0.693630 0.048 Uiso 1 1 calc R . . . .
C39 C 0.8604(4) 0.1940(5) 0.7057(3) 0.0337(14) Uani 1 1 d . . . . .
H39 H 0.877662 0.175748 0.770734 0.040 Uiso 1 1 calc R . . . .


_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 2.4708(11) . ?
Ir1 N2 2.036(3) . ?
Ir1 N1 2.038(3) . ?
Ir1 C16 2.000(4) . ?
Ir1 N3 2.194(3) . ?
Ir1 C1 1.994(4) . ?
S1 C35 1.739(4) . ?
F4 C22 1.335(5) . ?
F5 C22 1.345(5) . ?
F2 C01L 1.353(5) . ?
F6 C22 1.358(4) . ?
F3 C01L 1.340(5) . ?
N2 C31 1.384(4) . ?
N2 C23 1.356(5) . ?
N1 C7 1.359(5) . ?
N1 C11 1.360(5) . ?
F1 C01L 1.349(4) . ?
C16 C21 1.415(5) . ?
C16 C17 1.401(5) . ?
N3 C35 1.305(5) . ?
N3 C32 1.469(4) . ?
N4 C42 1.429(5) . ?
N4 C35 1.411(6) . ?
N4 C36 1.430(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.334(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.404(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.363(5) . ?
C10 C9 1.408(5) . ?
C23 C17 1.472(5) . ?
C23 C24 1.425(5) . ?
C1 C2 1.401(6) . ?
C1 C6 1.430(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.378(6) . ?
C7 C8 1.436(5) . ?
C7 C6 1.449(6) . ?
C29 C24 1.436(5) . ?
C29 C28 1.408(5) . ?
C42 C47 1.398(5) . ?
C42 C43 1.390(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(6) . ?
C19 C18 1.393(5) . ?
C17 C18 1.400(6) . ?
C20 C22 1.489(5) . ?
C24 C25 1.425(5) . ?
C11 H11 0.9300 . ?
C8 C9 1.425(6) . ?
C8 C15 1.424(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(6) . ?
C9 C12 1.415(6) . ?
C6 C5 1.405(6) . ?
C18 H18 0.9300 . ?
C32 H32 0.9800 . ?
C32 C33 1.533(5) . ?
C32 C34 1.531(5) . ?
C36 C37 1.382(7) . ?
C36 C41 1.385(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(6) . ?
C47 H47 0.9300 . ?
C47 C46 1.372(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.369(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(5) . ?
C14 C13 1.405(6) . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.385(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.383(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.356(5) . ?
C26 C27 1.407(5) . ?
C25 H25 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.381(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.356(6) . ?
C13 H13 0.9300 . ?
C27 H27 0.9300 . ?
C3 C01L 1.477(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.389(6) . ?
C45 H45 0.9300 . ?
C45 C44 1.379(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.378(6) . ?
C44 H44 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.382(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(8) . ?
C39 H39 0.9300 . ?

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
N2 Ir1 S1 97.88(9) . . ?
N2 Ir1 N1 174.58(14) . . ?
N2 Ir1 N3 88.07(13) . . ?
N1 Ir1 S1 86.01(9) . . ?
N1 Ir1 N3 96.99(12) . . ?
C16 Ir1 S1 169.93(11) . . ?
C16 Ir1 N2 79.07(14) . . ?
C16 Ir1 N1 97.72(14) . . ?
C16 Ir1 N3 104.14(14) . . ?
N3 Ir1 S1 66.02(8) . . ?
C1 Ir1 S1 102.63(11) . . ?
C1 Ir1 N2 96.34(14) . . ?
C1 Ir1 N1 79.07(14) . . ?
C1 Ir1 C16 87.30(15) . . ?
C1 Ir1 N3 168.37(13) . . ?
C35 S1 Ir1 79.81(14) . . ?
C31 N2 Ir1 122.8(3) . . ?
C23 N2 Ir1 117.8(2) . . ?
C23 N2 C31 119.4(3) . . ?
C7 N1 Ir1 117.1(3) . . ?
C7 N1 C11 120.3(3) . . ?
C11 N1 Ir1 122.4(2) . . ?
C21 C16 Ir1 126.5(3) . . ?
C17 C16 Ir1 115.9(3) . . ?
C17 C16 C21 117.5(4) . . ?
C35 N3 Ir1 101.0(2) . . ?
C35 N3 C32 123.1(4) . . ?
C32 N3 Ir1 135.9(3) . . ?
C42 N4 C36 118.3(3) . . ?
C35 N4 C42 116.3(3) . . ?
C35 N4 C36 118.5(4) . . ?
N2 C31 H31 118.7 . . ?
C30 C31 N2 122.5(4) . . ?
C30 C31 H31 118.7 . . ?
C31 C30 H30 119.6 . . ?
C31 C30 C29 120.7(3) . . ?
C29 C30 H30 119.6 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.7(4) . . ?
C9 C10 H10 120.2 . . ?
N2 C23 C17 111.9(3) . . ?
N2 C23 C24 120.4(3) . . ?
C24 C23 C17 127.8(3) . . ?
C2 C1 Ir1 126.3(3) . . ?
C2 C1 C6 117.9(4) . . ?
C6 C1 Ir1 115.6(3) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
N1 C7 C8 119.5(4) . . ?
N1 C7 C6 112.9(3) . . ?
C8 C7 C6 127.6(3) . . ?
C30 C29 C24 118.0(3) . . ?
C30 C29 C28 122.4(3) . . ?
C28 C29 C24 119.5(4) . . ?
C47 C42 N4 118.9(4) . . ?
C43 C42 N4 122.4(4) . . ?
C43 C42 C47 118.7(4) . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C16 C17 C23 114.5(4) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 C23 124.3(4) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 C22 121.2(4) . . ?
C19 C20 C22 118.1(4) . . ?
C23 C24 C29 118.0(3) . . ?
C25 C24 C23 124.5(3) . . ?
C25 C24 C29 117.4(3) . . ?
N1 C11 C10 122.6(4) . . ?
N1 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C9 C8 C7 118.5(3) . . ?
C15 C8 C7 124.2(4) . . ?
C15 C8 C9 117.1(3) . . ?
N3 C35 S1 113.2(3) . . ?
N3 C35 N4 125.7(4) . . ?
N4 C35 S1 121.2(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C10 C9 C8 118.3(3) . . ?
C10 C9 C12 121.6(4) . . ?
C12 C9 C8 119.9(4) . . ?
C1 C6 C7 114.0(3) . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C7 127.0(3) . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N3 C32 H32 109.3 . . ?
N3 C32 C33 109.2(3) . . ?
N3 C32 C34 110.2(3) . . ?
C33 C32 H32 109.3 . . ?
C34 C32 H32 109.3 . . ?
C34 C32 C33 109.6(3) . . ?
C37 C36 N4 121.0(4) . . ?
C37 C36 C41 119.8(4) . . ?
C41 C36 N4 119.2(4) . . ?
F4 C22 F5 107.3(3) . . ?
F4 C22 F6 106.5(3) . . ?
F4 C22 C20 113.9(4) . . ?
F5 C22 F6 104.7(3) . . ?
F5 C22 C20 112.5(4) . . ?
F6 C22 C20 111.3(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.0 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.6(4) . . ?
C46 C47 H47 119.7 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C8 C15 H15 119.3 . . ?
C14 C15 C8 121.3(4) . . ?
C14 C15 H15 119.3 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C47 C46 H46 119.6 . . ?
C47 C46 C45 120.7(4) . . ?
C45 C46 H46 119.6 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.5(4) . . ?
C27 C26 H26 119.2 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.3(5) . . ?
C38 C37 H37 120.4 . . ?
C9 C12 H12 119.7 . . ?
C13 C12 C9 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C2 C3 C01L 118.1(3) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 C01L 121.5(4) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C46 C45 H45 120.4 . . ?
C44 C45 C46 119.2(4) . . ?
C44 C45 H45 120.4 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
F2 C01L C3 113.2(3) . . ?
F3 C01L F2 105.3(4) . . ?
F3 C01L F1 105.5(3) . . ?
F3 C01L C3 114.5(3) . . ?
F1 C01L F2 104.9(3) . . ?
F1 C01L C3 112.7(4) . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 121.0(5) . . ?
C39 C40 H40 119.5 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.7(5) . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 118.2(4) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?

_olex2_date_sample_data_collection 2019-06-10
_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 3.347
_oxdiff_exptl_absorpt_empirical_full_min 0.638
