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

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

data_nr18001
_database_code_depnum_ccdc_archive 'CCDC 2082135'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;
_audit_creation_date             2018-10-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
g.s.nichol@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C34 H22 Ir2 O8)'
_chemical_formula_sum            'C17 H11 Ir O4'
_chemical_formula_weight         471.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H11 Ir O4'
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'
O O 0.0106 0.0060 '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                   8.3064(4)
_cell_length_b                   11.3030(5)
_cell_length_c                   16.2709(9)
_cell_angle_alpha                96.266(4)
_cell_angle_beta                 97.677(4)
_cell_angle_gamma                100.017(4)
_cell_volume                     1477.08(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8185
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.2280
_cell_measurement_theta_min      3.8340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.054
_exptl_absorpt_correction_T_max  0.8501
_exptl_absorpt_correction_T_min  0.4277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0839 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.5031. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 11 0.0115
7 11 4 0.0443
0 11 6 0.0141
11 -7 -4 0.0804
-11 4 4 0.0491
0 -11 -6 0.0141
0 4 -11 0.0115

_exptl_crystal_recrystallization_method 
'The material was recrystallised from hexane by slow cooling'
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.023
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0038 -4.3231 10.8633 0.5135 0.0963 -0.0246
6.5130 10.8845 4.2955 -0.0493 -0.0050 1.0365
-0.0011 10.8785 6.4811 0.0698 -0.4175 0.6692
10.8584 -6.5103 -4.3483 -0.1123 0.9211 0.2682
-10.8578 4.3373 4.3542 0.1507 -0.8445 -0.3785
0.0011 -10.8785 -6.4811 -0.0698 0.4175 -0.6692
-0.0038 4.3231 -10.8633 -0.5135 -0.0963 0.0246

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26390
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.695
_diffrn_reflns_theta_min         2.642
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  30.00   1.00   30.00    --   -9.43 -99.00 120.00   50
  2  ω    -82.00  13.00   1.00   30.00    --   -9.43 -38.00 -30.00   95
  3  ω    -32.00  63.00   1.00   30.00    --   -9.43  38.00 150.00   95
  4  ω    -20.00  30.00   1.00   30.00    --   -9.43 -99.00  30.00   50
  5  ω    -20.00  30.00   1.00   30.00    --   -9.43 -99.00 -90.00   50
  6  ω    -12.00  83.00   1.00   30.00    --   10.84  38.00 -60.00   95
  7  ω    -66.00 -25.00   1.00   30.00    --   -9.43 127.00  33.17   41
  8  ω    -59.00  16.00   1.00   30.00    --   10.84 -57.00 -90.00   75
  9  ω    -20.00  51.00   1.00   30.00    --   10.84 -99.00 -30.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0047532000
_diffrn_orient_matrix_UB_12      -0.0175802000
_diffrn_orient_matrix_UB_13      0.0402761000
_diffrn_orient_matrix_UB_21      0.0616017000
_diffrn_orient_matrix_UB_22      -0.0352739000
_diffrn_orient_matrix_UB_23      -0.0051964000
_diffrn_orient_matrix_UB_31      0.0623628000
_diffrn_orient_matrix_UB_32      0.0508296000
_diffrn_orient_matrix_UB_33      0.0179443000
_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'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5448
_reflns_number_total             7271
_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       '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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      0.982
_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)+(0.0158P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0546
_refine_special_details          
;
#===============================================================================
The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

112_ALERT_2_C ADDSYM Detects New (Pseudo) Symm. Elem         I         86 %Fit

This is only a pseudo symmetry element.

906_ALERT_3_C Large K Value in the Analysis of Variance ......      8.955 Check
910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
972_ALERT_2_C Check Calcd Resid. Dens.  2.20A   From C12            -1.72 eA-3
972_ALERT_2_C Check Calcd Resid. Dens.  2.04A   From C56            -1.53 eA-3
973_ALERT_2_C Check Calcd Positive Resid. Density on       Ir1       1.37 eA-3
973_ALERT_2_C Check Calcd Positive Resid. Density on      Ir51       1.10 eA-3
976_ALERT_2_C Check Calcd Resid. Dens.  0.97A   From O53            -0.71 eA-3
977_ALERT_2_C Check Negative Difference Density on H61              -0.42 eA-3

Not significant - caused by very heavy metal

#===============================================================================
042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.004 Degree
232_ALERT_2_G Hirshfeld Test Diff (M-X) Ir51     --C67       .        5.3 s.u.
912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        363 Note
978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          3 Info

Noted but not significant

#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.65410(2) 0.34293(2) 0.29726(2) 0.01260(6) Uani 1 1 d . . . . .
Ir51 Ir 0.86492(2) 0.17398(2) 0.21164(2) 0.01363(6) Uani 1 1 d . . . . .
O1 O 0.5212(4) 0.1876(3) 0.3243(2) 0.0163(9) Uani 1 1 d . . . . .
O2 O 0.5142(4) 0.3153(3) 0.1820(2) 0.0156(9) Uani 1 1 d . . . . .
O3 O 0.8419(5) 0.3947(3) 0.4708(2) 0.0269(10) Uani 1 1 d . . . . .
O4 O 0.8356(5) 0.5778(3) 0.2601(3) 0.0270(10) Uani 1 1 d . . . . .
O51 O 1.0078(4) 0.1999(3) 0.3257(2) 0.0165(9) Uani 1 1 d . . . . .
O52 O 1.0014(4) 0.3274(3) 0.1838(2) 0.0167(9) Uani 1 1 d . . . . .
O53 O 0.6817(5) -0.0600(3) 0.2496(3) 0.0279(10) Uani 1 1 d . . . . .
O54 O 0.6665(5) 0.1293(3) 0.0400(3) 0.0298(10) Uani 1 1 d . . . . .
C1 C 0.3967(6) 0.1163(4) 0.2757(4) 0.0163(13) Uani 1 1 d . . . . .
C2 C 0.3301(6) 0.1357(4) 0.1962(3) 0.0163(11) Uani 1 1 d . . . . .
H2 H 0.234408 0.079457 0.168827 0.020 Uiso 1 1 calc R . . . .
C3 C 0.3897(6) 0.2284(4) 0.1535(3) 0.0145(12) Uani 1 1 d . . . . .
C4 C 0.3242(6) 0.0089(4) 0.3122(3) 0.0126(11) Uani 1 1 d . . . . .
C5 C 0.3480(6) 0.0096(4) 0.3984(3) 0.0151(11) Uani 1 1 d . . . . .
H5 H 0.412408 0.078871 0.433562 0.018 Uiso 1 1 calc R . . . .
C6 C 0.2787(6) -0.0899(4) 0.4338(3) 0.0184(12) Uani 1 1 d . . . . .
H6 H 0.290115 -0.086944 0.492931 0.022 Uiso 1 1 calc R . . . .
C7 C 0.1921(6) -0.1944(4) 0.3817(4) 0.0190(12) Uani 1 1 d . . . . .
H7 H 0.146706 -0.263432 0.405437 0.023 Uiso 1 1 calc R . . . .
C8 C 0.1725(6) -0.1975(4) 0.2967(3) 0.0180(11) Uani 1 1 d . . . . .
H8 H 0.114537 -0.269157 0.261687 0.022 Uiso 1 1 calc R . . . .
C9 C 0.2368(6) -0.0964(4) 0.2607(3) 0.0160(11) Uani 1 1 d . . . . .
H9 H 0.221317 -0.098967 0.201554 0.019 Uiso 1 1 calc R . . . .
C10 C 0.3093(6) 0.2369(4) 0.0665(3) 0.0132(11) Uani 1 1 d . . . . .
C11 C 0.2066(7) 0.1348(4) 0.0170(3) 0.0205(12) Uani 1 1 d . . . . .
H11 H 0.184971 0.059869 0.038602 0.025 Uiso 1 1 calc R . . . .
C12 C 0.1372(7) 0.1448(5) -0.0637(3) 0.0226(13) Uani 1 1 d . . . . .
H12 H 0.066408 0.076497 -0.097067 0.027 Uiso 1 1 calc R . . . .
C13 C 0.1695(6) 0.2518(5) -0.0959(3) 0.0191(12) Uani 1 1 d . . . . .
H13 H 0.122930 0.257041 -0.151641 0.023 Uiso 1 1 calc R . . . .
C14 C 0.2705(6) 0.3531(4) -0.0469(3) 0.0171(12) Uani 1 1 d . . . . .
H14 H 0.290285 0.428021 -0.068586 0.021 Uiso 1 1 calc R . . . .
C15 C 0.3414(6) 0.3445(4) 0.0326(3) 0.0152(11) Uani 1 1 d . . . . .
H15 H 0.413431 0.413082 0.065054 0.018 Uiso 1 1 calc R . . . .
C16 C 0.7714(7) 0.3741(4) 0.4043(4) 0.0185(13) Uani 1 1 d . . . . .
C17 C 0.7676(6) 0.4879(4) 0.2742(3) 0.0172(13) Uani 1 1 d . . . . .
C51 C 1.1266(6) 0.2884(4) 0.3558(3) 0.0161(12) Uani 1 1 d . . . . .
C52 C 1.1807(6) 0.3859(4) 0.3153(3) 0.0171(12) Uani 1 1 d . . . . .
H52 H 1.264849 0.448959 0.346095 0.020 Uiso 1 1 calc R . . . .
C53 C 1.1215(6) 0.3998(4) 0.2320(4) 0.0165(13) Uani 1 1 d . . . . .
C54 C 1.2081(6) 0.2796(4) 0.4409(3) 0.0142(12) Uani 1 1 d . . . . .
C55 C 1.3698(6) 0.3403(4) 0.4729(3) 0.0173(11) Uani 1 1 d . . . . .
H55 H 1.426534 0.395788 0.441785 0.021 Uiso 1 1 calc R . . . .
C56 C 1.4478(6) 0.3206(4) 0.5491(3) 0.0198(12) Uani 1 1 d . . . . .
H56 H 1.558148 0.361729 0.569481 0.024 Uiso 1 1 calc R . . . .
C57 C 1.3671(7) 0.2413(4) 0.5964(3) 0.0199(13) Uani 1 1 d . . . . .
H57 H 1.422726 0.227040 0.648217 0.024 Uiso 1 1 calc R . . . .
C58 C 1.2045(6) 0.1828(5) 0.5677(3) 0.0205(12) Uani 1 1 d . . . . .
H58 H 1.147386 0.130151 0.600446 0.025 Uiso 1 1 calc R . . . .
C59 C 1.1257(6) 0.2021(4) 0.4901(3) 0.0185(12) Uani 1 1 d . . . . .
H59 H 1.014592 0.162019 0.470490 0.022 Uiso 1 1 calc R . . . .
C60 C 1.2013(6) 0.5027(4) 0.1922(3) 0.0148(12) Uani 1 1 d . . . . .
C61 C 1.1149(6) 0.5386(4) 0.1227(3) 0.0161(11) Uani 1 1 d . . . . .
H61 H 1.003686 0.499354 0.102538 0.019 Uiso 1 1 calc R . . . .
C62 C 1.1883(7) 0.6300(4) 0.0829(3) 0.0195(12) Uani 1 1 d . . . . .
H62 H 1.127849 0.654142 0.035859 0.023 Uiso 1 1 calc R . . . .
C63 C 1.3514(6) 0.6870(4) 0.1118(3) 0.0205(13) Uani 1 1 d . . . . .
H63 H 1.402806 0.749412 0.083970 0.025 Uiso 1 1 calc R . . . .
C64 C 1.4394(6) 0.6534(4) 0.1808(3) 0.0171(11) Uani 1 1 d . . . . .
H64 H 1.550729 0.692881 0.200507 0.021 Uiso 1 1 calc R . . . .
C65 C 1.3646(6) 0.5618(4) 0.2213(3) 0.0165(11) Uani 1 1 d . . . . .
H65 H 1.424636 0.539109 0.269031 0.020 Uiso 1 1 calc R . . . .
C66 C 0.7500(7) 0.0307(5) 0.2340(3) 0.0201(13) Uani 1 1 d . . . . .
C67 C 0.7420(7) 0.1462(4) 0.1061(4) 0.0215(14) 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 Ir51 3.1446(3) . ?
Ir1 O1 2.030(3) . ?
Ir1 O2 2.032(3) . ?
Ir1 C16 1.844(6) . ?
Ir1 C17 1.845(5) . ?
Ir51 O51 2.027(4) . ?
Ir51 O52 2.030(3) . ?
Ir51 C66 1.831(5) . ?
Ir51 C67 1.842(6) . ?
O1 C1 1.302(5) . ?
O2 C3 1.292(5) . ?
O3 C16 1.139(6) . ?
O4 C17 1.137(6) . ?
O51 C51 1.279(5) . ?
O52 C53 1.283(5) . ?
O53 C66 1.153(6) . ?
O54 C67 1.149(7) . ?
C1 C2 1.392(8) . ?
C1 C4 1.479(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(8) . ?
C3 C10 1.503(8) . ?
C4 C5 1.388(7) . ?
C4 C9 1.402(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(6) . ?
C10 C15 1.388(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(8) . ?
C15 H15 0.9500 . ?
C51 C52 1.385(8) . ?
C51 C54 1.480(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.413(8) . ?
C53 C60 1.492(7) . ?
C54 C55 1.401(7) . ?
C54 C59 1.403(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.391(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.399(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.394(8) . ?
C60 C65 1.398(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.375(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.381(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(7) . ?
C65 H65 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ir1 Ir51 85.57(10) . . ?
O1 Ir1 O2 89.45(13) . . ?
O2 Ir1 Ir51 83.99(10) . . ?
C16 Ir1 Ir51 99.78(17) . . ?
C16 Ir1 O1 90.74(19) . . ?
C16 Ir1 O2 176.22(19) . . ?
C16 Ir1 C17 89.3(2) . . ?
C17 Ir1 Ir51 97.02(17) . . ?
C17 Ir1 O1 177.37(19) . . ?
C17 Ir1 O2 90.33(19) . . ?
O51 Ir51 Ir1 85.13(10) . . ?
O51 Ir51 O52 89.28(13) . . ?
O52 Ir51 Ir1 86.75(10) . . ?
C66 Ir51 Ir1 96.55(18) . . ?
C66 Ir51 O51 90.81(19) . . ?
C66 Ir51 O52 176.7(2) . . ?
C66 Ir51 C67 89.0(2) . . ?
C67 Ir51 Ir1 97.61(18) . . ?
C67 Ir51 O51 177.3(2) . . ?
C67 Ir51 O52 90.73(19) . . ?
C1 O1 Ir1 126.4(3) . . ?
C3 O2 Ir1 126.9(3) . . ?
C51 O51 Ir51 127.4(3) . . ?
C53 O52 Ir51 127.0(3) . . ?
O1 C1 C2 125.3(5) . . ?
O1 C1 C4 114.3(5) . . ?
C2 C1 C4 120.3(4) . . ?
C1 C2 H2 116.8 . . ?
C3 C2 C1 126.3(4) . . ?
C3 C2 H2 116.8 . . ?
O2 C3 C2 125.4(5) . . ?
O2 C3 C10 113.4(4) . . ?
C2 C3 C10 121.1(4) . . ?
C5 C4 C1 120.1(4) . . ?
C5 C4 C9 119.0(4) . . ?
C9 C4 C1 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(5) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.7(4) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.7(5) . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C3 120.6(4) . . ?
C15 C10 C3 120.2(4) . . ?
C15 C10 C11 119.1(5) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
O3 C16 Ir1 178.7(5) . . ?
O4 C17 Ir1 179.1(5) . . ?
O51 C51 C52 125.4(5) . . ?
O51 C51 C54 114.1(5) . . ?
C52 C51 C54 120.4(4) . . ?
C51 C52 H52 117.2 . . ?
C51 C52 C53 125.6(4) . . ?
C53 C52 H52 117.2 . . ?
O52 C53 C52 125.1(5) . . ?
O52 C53 C60 114.2(5) . . ?
C52 C53 C60 120.7(4) . . ?
C55 C54 C51 122.4(5) . . ?
C55 C54 C59 118.0(5) . . ?
C59 C54 C51 119.4(4) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.7(5) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.8(5) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.5(5) . . ?
C59 C58 H58 120.3 . . ?
C54 C59 H59 119.5 . . ?
C58 C59 C54 121.0(5) . . ?
C58 C59 H59 119.5 . . ?
C61 C60 C53 119.9(4) . . ?
C61 C60 C65 118.8(4) . . ?
C65 C60 C53 121.2(5) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 120.9(5) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.6(5) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.5(5) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.7(5) . . ?
C65 C64 H64 120.1 . . ?
C60 C65 H65 119.8 . . ?
C64 C65 C60 120.4(5) . . ?
C64 C65 H65 119.8 . . ?
O53 C66 Ir51 178.0(5) . . ?
O54 C67 Ir51 179.4(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 O1 C1 C2 -1.2(7) . . . . ?
Ir1 O1 C1 C4 179.8(3) . . . . ?
Ir1 O2 C3 C2 -1.5(7) . . . . ?
Ir1 O2 C3 C10 177.9(3) . . . . ?
Ir51 O51 C51 C52 0.3(8) . . . . ?
Ir51 O51 C51 C54 -179.2(3) . . . . ?
Ir51 O52 C53 C52 -0.6(7) . . . . ?
Ir51 O52 C53 C60 177.9(3) . . . . ?
O1 C1 C2 C3 4.1(9) . . . . ?
O1 C1 C4 C5 21.6(7) . . . . ?
O1 C1 C4 C9 -155.7(4) . . . . ?
O2 C3 C10 C11 161.2(5) . . . . ?
O2 C3 C10 C15 -16.0(7) . . . . ?
O51 C51 C52 C53 -4.6(9) . . . . ?
O51 C51 C54 C55 157.3(5) . . . . ?
O51 C51 C54 C59 -18.6(7) . . . . ?
O52 C53 C60 C61 21.8(7) . . . . ?
O52 C53 C60 C65 -155.8(4) . . . . ?
C1 C2 C3 O2 -2.7(9) . . . . ?
C1 C2 C3 C10 178.0(5) . . . . ?
C1 C4 C5 C6 179.1(5) . . . . ?
C1 C4 C9 C8 178.7(5) . . . . ?
C2 C1 C4 C5 -157.4(5) . . . . ?
C2 C1 C4 C9 25.3(8) . . . . ?
C2 C3 C10 C11 -19.4(8) . . . . ?
C2 C3 C10 C15 163.4(5) . . . . ?
C3 C10 C11 C12 -178.5(5) . . . . ?
C3 C10 C15 C14 179.2(5) . . . . ?
C4 C1 C2 C3 -176.9(5) . . . . ?
C4 C5 C6 C7 3.7(8) . . . . ?
C5 C4 C9 C8 1.3(7) . . . . ?
C5 C6 C7 C8 -1.5(8) . . . . ?
C6 C7 C8 C9 -0.7(8) . . . . ?
C7 C8 C9 C4 0.8(8) . . . . ?
C9 C4 C5 C6 -3.6(8) . . . . ?
C10 C11 C12 C13 1.0(8) . . . . ?
C11 C10 C15 C14 2.0(7) . . . . ?
C11 C12 C13 C14 -1.2(8) . . . . ?
C12 C13 C14 C15 1.9(8) . . . . ?
C13 C14 C15 C10 -2.3(8) . . . . ?
C15 C10 C11 C12 -1.3(8) . . . . ?
C51 C52 C53 O52 4.8(9) . . . . ?
C51 C52 C53 C60 -173.7(5) . . . . ?
C51 C54 C55 C56 -173.5(5) . . . . ?
C51 C54 C59 C58 174.1(5) . . . . ?
C52 C51 C54 C55 -22.2(8) . . . . ?
C52 C51 C54 C59 161.8(5) . . . . ?
C52 C53 C60 C61 -159.6(5) . . . . ?
C52 C53 C60 C65 22.8(8) . . . . ?
C53 C60 C61 C62 -177.3(5) . . . . ?
C53 C60 C65 C64 176.8(5) . . . . ?
C54 C51 C52 C53 174.9(5) . . . . ?
C54 C55 C56 C57 -0.9(8) . . . . ?
C55 C54 C59 C58 -2.1(8) . . . . ?
C55 C56 C57 C58 -1.3(8) . . . . ?
C56 C57 C58 C59 1.8(8) . . . . ?
C57 C58 C59 C54 -0.1(8) . . . . ?
C59 C54 C55 C56 2.5(7) . . . . ?
C60 C61 C62 C63 0.5(8) . . . . ?
C61 C60 C65 C64 -0.8(7) . . . . ?
C61 C62 C63 C64 -0.8(8) . . . . ?
C62 C63 C64 C65 0.3(8) . . . . ?
C63 C64 C65 C60 0.5(7) . . . . ?
C65 C60 C61 C62 0.3(7) . . . . ?

_olex2_date_sample_data_collection 2018-10-16
_olex2_date_sample_submission    2018-10-11
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id SE-Ir-L2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.532
_oxdiff_exptl_absorpt_empirical_full_min 0.824
####################################################################### 
# 
# 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_se-l4
_database_code_depnum_ccdc_archive 'CCDC 2082137'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;
_audit_creation_date             2021-04-23
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
stephen.moggach@uwa.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H4 F3 Ir O4'
_chemical_formula_sum            'C7 H4 F3 Ir O4'
_chemical_formula_weight         401.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C7 H4 F3 Ir O'
_chemical_oxdiff_usercomment     'Sample of Gemma / Stephen / Helen'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.5643(4)
_cell_length_b                   7.7556(4)
_cell_length_c                   9.4383(3)
_cell_angle_alpha                101.495(3)
_cell_angle_beta                 90.337(4)
_cell_angle_gamma                102.307(5)
_cell_volume                     459.46(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5522
_cell_measurement_temperature    99.0
_cell_measurement_theta_max      66.5500
_cell_measurement_theta_min      4.7680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.617
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             364
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 2 -4 0.0437
4 -1 -1 0.0657
-1 -3 5 0.0440
2 4 0 0.0334
-1 -5 0 0.0356
1 4 2 0.0334
0 -4 -2 0.0322
0 -4 -3 0.0337
0 2 5 0.0369
1 1 5 0.0398
1 -3 -4 0.0328
0 0 6 0.0382
2 -1 -5 0.0363
-3 1 4 0.0565
0 -3 6 0.0413
-4 3 -2 0.0525
-4 -1 1 0.0646
0 -5 2 0.0377
3 -4 2 0.0654
1 4 0 0.0367
1 -4 -3 0.0322
-1 4 3 0.0402
-2 3 3 0.0472
0 1 6 0.0387

_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.072
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.5554 2.0047 -4.2482 -0.9815 -0.0814 0.1731
4.2204 -1.0452 -0.8657 -0.5376 -0.0506 0.8417
-1.0286 -3.1227 4.9796 0.9711 0.0774 0.2258
1.6401 4.0004 0.1539 -0.5195 -0.8536 0.0383
-0.7634 -4.5859 0.2952 0.5121 0.8381 0.1880
1.1653 3.7525 1.9451 -0.2302 -0.9724 0.0383
-0.4175 -4.2766 -1.5362 0.2291 0.9606 0.1575
0.1236 -3.6430 -3.1440 -0.0791 0.9854 0.1507
0.2807 1.9293 4.9500 0.3834 -0.9158 0.1200
0.8527 1.4185 5.1023 0.3729 -0.8874 0.2710
1.1108 -2.9590 -4.1036 -0.3710 0.8939 0.2516
0.3181 0.2564 5.8765 0.6269 -0.7263 0.2821
2.2738 -0.6532 -5.0686 -0.8207 0.5023 0.2723
-3.1327 1.4651 3.8335 0.7149 -0.4405 -0.5430
0.1959 -2.5897 5.7748 0.8678 -0.2020 0.4541
-3.7472 2.9413 -1.9682 -0.0111 -0.0056 -0.9999
-3.8956 -0.8562 1.4436 0.7237 0.2968 -0.6231
0.0964 -4.8486 2.3930 0.6729 0.5828 0.4556
3.0896 -4.0762 1.7576 0.1628 0.2816 0.9456
1.2004 4.3259 -0.0678 -0.5180 -0.8519 -0.0772
0.8548 -4.0203 -2.6385 -0.0791 0.9382 0.3369
-0.7383 3.9679 2.7295 0.0797 -0.9482 -0.3074
-2.1570 3.4707 3.0119 0.3303 -0.7802 -0.5312
-0.1046 0.6143 5.8018 0.6407 -0.7480 0.1735

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15080
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.249
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_min         4.787
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_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   -122.00  -2.00   1.00    1.00    --  -37.92 -77.00  60.00  120
  2  ω   -131.00 -57.00   1.00    1.00    --  -37.92-178.00-180.00   74
  3  ω   -129.00 -53.00   1.00    1.00    --  -37.92 178.00   0.00   76
  4  ω      2.00 122.00   1.00    1.00    --   37.92  77.00  90.00  120
  5  ω      5.00 116.00   1.00    1.00    --   37.92  57.00   0.00  111
  6  ω     10.00 131.00   1.00    1.00    --   46.00  79.00-179.26  121
  7  ω     10.00 131.00   1.00    1.00    --   46.00  78.00-110.83  121
  8  ω     22.00 141.00   1.00    1.00    --   58.00  76.00 -28.00  119
  9  ω     22.00 143.00   1.00    1.00    --   58.00  78.00-150.62  121
 10  ω     26.00 146.00   1.00    1.00    --   62.00  77.00 -83.62  120
 11  ω     30.00 151.00   1.00    1.00    --   66.00  78.00 103.61  121
 12  ω     30.00 151.00   1.00    1.00    --   66.00  79.00  26.37  121
 13  ω     34.00 155.00   1.00    2.50    --   70.00  78.00  79.04  121
 14  ω   -173.00 -55.00   1.00    2.50    --  -90.00 -74.00 -98.61  118
 15  ω   -174.00 -54.00   1.00    2.50    --  -90.00 -77.00  30.00  120
 16  ω   -174.00 -54.00   1.00    2.50    --  -90.00 -77.00 150.00  120
 17  ω   -174.00 -54.00   1.00    2.50    --  -90.00 -77.00-150.00  120
 18  ω   -168.00 -57.00   1.00    2.50    --  -90.00 -61.00 -60.00  111
 19  ω   -172.00 -55.00   1.00    2.50    --  -90.00 -72.00 -23.97  117
 20  ω   -168.00 -57.00   1.00    2.50    --  -90.00 -61.00  30.00  111
 21  ω   -157.00 -53.00   1.00    2.50    --  -90.00 178.00   0.00  104
 22  ω   -168.00 -57.00   1.00    2.50    --  -90.00 -61.00 106.87  111
 23  ω   -170.00 -55.00   1.00    2.50    --  -90.00 -67.00  89.05  115
 24  ω   -171.00 -55.00   1.00    2.50    --  -90.00 -71.00 156.34  116
 25  ω   -171.00 -55.00   1.00    2.50    --  -90.00 -70.00  66.97  116
 26  ω   -174.00 -54.00   1.00    2.50    --  -90.00 -77.00 -60.00  120
 27  ω   -170.00 -55.00   1.00    2.50    --  -90.00 -66.00 -10.38  115
 28  ω     65.00 175.00   1.00    2.50    --   96.50  45.00  60.00  110
 29  ω     60.00 178.00   1.00    2.50    --   96.50  77.00 150.00  118
 30  ω     60.00 178.00   1.00    2.50    --   96.50  77.00 -30.00  118
 31  ω     63.00 175.00   1.00    2.50    --   96.50  61.00 -60.00  112
 32  ω     60.00 178.00   1.00    2.50    --   96.50  77.00-120.00  118
 33  ω     63.00 175.00   1.00    2.50    --   96.50  61.00 120.00  112
 34  ω     10.00 134.00   1.00    2.50    --   96.50 -83.00 -14.08  124
 35  ω      9.00 137.00   1.00    2.50    --   96.50 -91.00 -83.79  128
 36  ω     60.00 178.00   1.00    2.50    --   96.50  77.00  90.00  118
 37  ω      9.00 137.00   1.00    2.50    --   96.50 -91.00 178.54  128
 38  ω     12.00 133.00   1.00    2.50    --   96.50 -77.00  30.00  121
 39  ω     15.00  87.00   1.00    2.50    --   96.50-112.00-120.00   72
 40  ω      9.00 137.00   1.00    2.50    --   96.50 -91.00 178.54  128
 41  ω     65.00 175.00   1.00    2.50    --   96.50  45.00  90.00  110
 42  ω     60.00 178.00   1.00    2.50    --   96.50  77.00   0.00  118
 43  ω     65.00 175.00   1.00    2.50    --   96.50  45.00 -90.00  110
 44  ω     18.00 128.00   1.00    2.50    --   96.50 -45.00  30.00  110
 45  ω      7.00 117.00   1.00    1.00    --   37.92  38.00-180.00  110
 46  ω      6.00 127.00   1.00    1.00    --   42.00  78.00 -24.79  121
 47  ω     18.00 139.00   1.00    1.00    --   54.00  78.00  79.97  121
 48  ω     22.00 143.00   1.00    1.00    --   58.00  79.00 -98.89  121
 49  ω     26.00 147.00   1.00    1.00    --   62.00  78.00-178.29  121
 50  ω     26.00 146.00   1.00    1.00    --   62.00  77.00  -0.82  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1240445000
_diffrn_orient_matrix_UB_12      -0.0834960000
_diffrn_orient_matrix_UB_13      0.1170302000
_diffrn_orient_matrix_UB_21      -0.0786780000
_diffrn_orient_matrix_UB_22      -0.1768400000
_diffrn_orient_matrix_UB_23      -0.1116150000
_diffrn_orient_matrix_UB_31      0.1904468000
_diffrn_orient_matrix_UB_32      -0.0700630000
_diffrn_orient_matrix_UB_33      0.0407530000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1490
_reflns_number_total             1624
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.810
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.061
_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)+(0.0382P)²+1.3407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0695
_refine_special_details          
;
The largest residual peak is 0.85 Å from Ir1 and is 1.81 electrons high. Such peaks are not uncommon with heavy elements.  A face-indexed absorption correction was applied.


#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0095 Ang.

Reasonably weak data hence the use of copper radiation for an iridium-containing crystal.

431_ALERT_2_C Short Inter HL..A Contact  F1       ..O2       .       2.75 Ang.
                                                1-x,1-y,1-z  =      2_666 Check
431_ALERT_2_C Short Inter HL..A Contact  F2       ..O2       .       2.80 Ang.
                                                 -x,1-y,1-z  =      2_566 Check
911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.598         21 Report
971_ALERT_2_C Check Calcd Resid. Dens.  0.80A   From Ir1             1.79 eA-3
975_ALERT_2_C Check Calcd Resid. Dens.  0.97A   From O3              0.49 eA-3

Nothing here is significant.  

#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.25580(5) 0.51668(3) 0.49767(3) 0.02135(13) Uani 1 1 d . . . . .
F1 F 0.5067(8) 0.8122(6) 0.9761(5) 0.0405(11) Uani 1 1 d . . . . .
F2 F 0.1851(8) 0.8327(6) 0.9707(4) 0.0388(11) Uani 1 1 d . . . . .
F3 F 0.2786(9) 0.6399(6) 1.0769(4) 0.0493(13) Uani 1 1 d . . . . .
O1 O 0.3451(9) 0.8607(6) 0.3883(5) 0.0310(12) Uani 1 1 d . . . . .
O2 O 0.1931(9) 0.3111(7) 0.1922(5) 0.0325(12) Uani 1 1 d . . . . .
O3 O 0.1896(8) 0.2790(6) 0.5691(5) 0.0223(10) Uani 1 1 d . . . . .
O4 O 0.2945(8) 0.6546(6) 0.7079(5) 0.0256(11) Uani 1 1 d . . . . .
C1 C 0.3109(11) 0.7281(9) 0.4319(7) 0.0220(15) Uani 1 1 d . . . . .
C2 C 0.2179(12) 0.3913(9) 0.3102(7) 0.0239(15) Uani 1 1 d . . . . .
C3 C 0.1296(13) 0.0675(9) 0.7207(8) 0.0290(16) Uani 1 1 d . . . . .
H3A H 0.041031 -0.009137 0.638199 0.044 Uiso 1 1 calc R U . . .
H3B H 0.054835 0.062909 0.809851 0.044 Uiso 1 1 calc R U . . .
H3C H 0.258312 0.024231 0.728025 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1827(11) 0.2576(9) 0.6992(7) 0.0249(15) Uani 1 1 d . . . . .
C5 C 0.2207(12) 0.3989(9) 0.8213(7) 0.0256(15) Uani 1 1 d . . . . .
H5 H 0.210497 0.367241 0.913631 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2712(11) 0.5789(9) 0.8183(7) 0.0225(15) Uani 1 1 d . . . . .
C7 C 0.3120(12) 0.7173(9) 0.9611(7) 0.0269(16) 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 O3 2.049(4) . ?
Ir1 O4 2.044(5) . ?
Ir1 C1 1.833(7) . ?
Ir1 C2 1.829(7) . ?
F1 C7 1.323(9) . ?
F2 C7 1.338(9) . ?
F3 C7 1.346(8) . ?
O1 C1 1.162(8) . ?
O2 C2 1.155(8) . ?
O3 C4 1.271(8) . ?
O4 C6 1.290(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.496(9) . ?
C4 C5 1.403(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(10) . ?
C6 C7 1.528(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ir1 O3 89.40(17) . . ?
C1 Ir1 O3 179.0(2) . . ?
C1 Ir1 O4 91.2(2) . . ?
C2 Ir1 O3 90.0(2) . . ?
C2 Ir1 O4 179.2(2) . . ?
C2 Ir1 C1 89.4(3) . . ?
C4 O3 Ir1 127.8(4) . . ?
C6 O4 Ir1 124.1(4) . . ?
O1 C1 Ir1 179.0(5) . . ?
O2 C2 Ir1 179.5(6) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
O3 C4 C3 116.7(6) . . ?
O3 C4 C5 124.5(6) . . ?
C5 C4 C3 118.8(6) . . ?
C4 C5 H5 117.3 . . ?
C6 C5 C4 125.3(6) . . ?
C6 C5 H5 117.3 . . ?
O4 C6 C5 128.8(6) . . ?
O4 C6 C7 111.9(6) . . ?
C5 C6 C7 119.2(6) . . ?
F1 C7 F2 107.9(6) . . ?
F1 C7 F3 107.0(6) . . ?
F1 C7 C6 111.8(6) . . ?
F2 C7 F3 106.1(6) . . ?
F2 C7 C6 111.4(6) . . ?
F3 C7 C6 112.3(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 O3 C4 C3 179.9(5) . . . . ?
Ir1 O3 C4 C5 0.1(11) . . . . ?
Ir1 O4 C6 C5 0.9(11) . . . . ?
Ir1 O4 C6 C7 179.6(5) . . . . ?
O3 C4 C5 C6 -0.3(12) . . . . ?
O4 C6 C7 F1 -62.6(8) . . . . ?
O4 C6 C7 F2 58.2(8) . . . . ?
O4 C6 C7 F3 177.1(6) . . . . ?
C3 C4 C5 C6 179.8(7) . . . . ?
C4 C5 C6 O4 -0.2(13) . . . . ?
C4 C5 C6 C7 -178.9(7) . . . . ?
C5 C6 C7 F1 116.3(7) . . . . ?
C5 C6 C7 F2 -122.9(7) . . . . ?
C5 C6 C7 F3 -4.0(10) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.975
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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_nr19003
_database_code_depnum_ccdc_archive 'CCDC 2082136'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;
_audit_creation_date             2019-02-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
g.s.nichol@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H6 F3 Ir O4'
_chemical_formula_sum            'C12 H6 F3 Ir O4'
_chemical_formula_weight         463.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H6 F3 Ir O4'
_chemical_oxdiff_usercomment     '@ 120 K '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   7.3339(2)
_cell_length_b                   17.1409(6)
_cell_length_c                   19.7049(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.083(2)
_cell_angle_gamma                90
_cell_volume                     2475.46(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7802
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      76.1230
_cell_measurement_theta_min      4.4580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.392
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1238 before and 0.0945 after correction. The Ratio of minimum to maximum transmission is 0.4512. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 1 0.0082
0 5 -1 0.0082
0 0 -1 0.0210
-1 1 5 0.0271
0 0 1 0.0309
5 -2 -2 0.0846
-5 2 2 0.0846

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from chlorobenzene by cooling in a freezer'
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.016
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0048 -4.9951 0.9943 0.4493 -0.0318 -0.0675
-0.0048 4.9951 -0.9943 -0.4493 0.0318 0.0675
0.0001 0.0000 -1.0000 -0.0082 -0.0503 0.0594
-1.0000 0.9899 4.9997 -0.0162 0.4189 -0.1531
-0.0001 -0.0000 1.0000 0.0082 0.0503 -0.0594
4.9942 -1.9527 -1.9948 0.0040 -0.8890 -0.5961
-4.9942 1.9527 1.9948 -0.0040 0.8890 0.5961

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28215
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.411
_diffrn_reflns_theta_min         3.418
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -15.00   1.00    7.50    --  -41.42 -57.00-180.00   97
  2  ω    -68.00  29.00   1.00    7.50    --  -41.42  57.00  90.00   97
  3  ω    -68.00  29.00   1.00    7.50    --  -41.42  57.00 -60.00   97
  4  ω   -114.00 -19.00   1.00    7.50    --  -41.42 -38.00 -60.00   95
  5  ω     57.00 128.00   1.00    7.50    --   41.42 178.00  90.00   71
  6  ω     57.00 128.00   1.00    7.50    --   41.42 178.00-120.00   71
  7  ω     39.00 118.00   1.00   15.00    --  111.00-125.00   0.00   79
  8  ω     41.00 139.00   1.00   15.00    --  111.00 -61.00 -30.00   98
  9  ω     87.00 178.00   1.00   15.00    --  111.00  45.00-150.00   91
 10  ω     39.00 118.00   1.00   15.00    --  111.00-125.00  60.00   79
 11  ω     87.00 178.00   1.00   15.00    --  111.00  45.00  30.00   91
 12  ω     39.00 118.00   1.00   15.00    --  111.00-125.00 120.00   79
 13  ω     94.00 178.00   1.00   15.00    --  111.00 125.00-150.00   84
 14  ω     39.00 118.00   1.00   15.00    --  111.00-125.00  90.00   79
 15  ω     40.00 135.00   1.00   15.00    --  111.00 -45.00-150.00   95
 16  ω     30.00 110.00   1.00   15.00    --  111.00 -94.00-180.00   80
 17  ω     66.00 178.00   1.00   15.00    --  111.00  15.00 150.00  112
 18  ω     39.00 118.00   1.00   15.00    --  111.00-125.00 -30.00   79
 19  ω     87.00 178.00   1.00   15.00    --  111.00  30.00   0.00   91
 20  ω     37.00 142.00   1.00   15.00    --  111.00 -77.00-180.00  105
 21  ω     94.00 178.00   1.00   15.00    --  111.00 125.00-120.00   84
 22  ω     88.00 178.00   1.00   15.00    --  111.00  33.00-112.17   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304974000
_diffrn_orient_matrix_UB_12      -0.0883495000
_diffrn_orient_matrix_UB_13      0.0081467000
_diffrn_orient_matrix_UB_21      -0.1516042000
_diffrn_orient_matrix_UB_22      0.0162184000
_diffrn_orient_matrix_UB_23      0.0502474000
_diffrn_orient_matrix_UB_31      -0.1424791000
_diffrn_orient_matrix_UB_32      0.0015396000
_diffrn_orient_matrix_UB_33      -0.0594150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4174
_reflns_number_total             5131
_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       '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         5.080
_refine_diff_density_min         -4.039
_refine_diff_density_rms         0.407
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5131
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0782
_refine_ls_restrained_S_all      1.061
_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)+(0.1107P)²+76.9023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2211
_refine_special_details          
;
Crystals of NR19003 rapidly dissolved when removed from the freezer.  Crystal quality across the entire sample removed from mother liquor was somewhat below par though there was little time for optical examination.  The crystals grow as small, poorly formed blades with quite slgnificant plate stacking faults.  This impacted the diffraction pattern which consists of discrete Bragg reflections at low angle but broad and diffuse streaks at high angle.  Several iterations of data processing were tried and the best result uses SADABS for absorption correction.  Despite this there are several residual peaks and holes around the Ir sites and two of the carbonyl C atoms have obviously disorted ellipsoids.  However, the element type assignment is correct and the overall connectivity is not compromised.  Copper radiation was used as the crystal was simply too weakly-diffracting for molybdenum radiation but this has obviously absorption issues with an Ir-containing poorly formed plate crystal.  The RIGU restraint was applied to all non-H atoms of each unique molecule.

#===============================================================================
The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

213_ALERT_2_A Atom C12             has ADP max/min Ratio .....        6.3 oblate
971_ALERT_2_A Check Calcd Resid. Dens.  0.73A   From Ir1             4.76 eA-3
971_ALERT_2_A Check Calcd Resid. Dens.  0.86A   From Ir51            4.55 eA-3
971_ALERT_2_A Check Calcd Resid. Dens.  0.98A   From O1              4.45 eA-3
971_ALERT_2_A Check Calcd Resid. Dens.  0.98A   From O51             3.72 eA-3
972_ALERT_2_A Check Calcd Resid. Dens.  0.90A   From Ir51           -3.80 eA-3
972_ALERT_2_A Check Calcd Resid. Dens.  1.04A   From Ir1            -3.69 eA-3
972_ALERT_2_A Check Calcd Resid. Dens.  1.01A   From Ir1            -3.53 eA-3

Discussed above

#===============================================================================
213_ALERT_2_B Atom C61             has ADP max/min Ratio .....        4.5 oblate
342_ALERT_3_B Low Bond Precision on  C-C Bonds ...............     0.0215 Ang.
972_ALERT_2_B Check Calcd Resid. Dens.  0.79A   From Ir51           -3.37 eA-3
972_ALERT_2_B Check Calcd Resid. Dens.  0.83A   From Ir51           -3.05 eA-3
972_ALERT_2_B Check Calcd Resid. Dens.  0.83A   From Ir1            -3.03 eA-3
972_ALERT_2_B Check Calcd Resid. Dens.  0.82A   From Ir1            -3.03 eA-3
972_ALERT_2_B Check Calcd Resid. Dens.  0.96A   From Ir51           -2.51 eA-3
973_ALERT_2_B Check Calcd Positive Resid. Density on       Ir1       1.92 eA-3
973_ALERT_2_B Check Calcd Positive Resid. Density on      Ir51       1.69 eA-3


Discussed above

#===============================================================================
431_ALERT_2_C Short Inter HL..A Contact  F1       ..O53      .       2.79 Ang.
                                                      x,y,z  =      1_555 Check
906_ALERT_3_C Large K Value in the Analysis of Variance ......      4.131 Check
911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
971_ALERT_2_C Check Calcd Resid. Dens.  0.91A   From Ir51            1.77 eA-3
971_ALERT_2_C Check Calcd Resid. Dens.  1.35A   From Ir51            1.66 eA-3
971_ALERT_2_C Check Calcd Resid. Dens.  1.56A   From Ir1             1.65 eA-3
971_ALERT_2_C Check Calcd Resid. Dens.  1.24A   From O51             1.63 eA-3
971_ALERT_2_C Check Calcd Resid. Dens.  0.86A   From F3              1.54 eA-3
971_ALERT_2_C Check Calcd Resid. Dens.  0.93A   From C62             1.52 eA-3
971_ALERT_2_C Check Calcd Resid. Dens.  1.38A   From O51             1.51 eA-3
972_ALERT_2_C Check Calcd Resid. Dens.  0.84A   From Ir51           -2.47 eA-3
972_ALERT_2_C Check Calcd Resid. Dens.  1.97A   From O53            -1.66 eA-3
976_ALERT_2_C Check Calcd Resid. Dens.  0.89A   From O1             -1.13 eA-3
977_ALERT_2_C Check Negative Difference Density on H8               -0.43 eA-3
977_ALERT_2_C Check Negative Difference Density on H10              -0.62 eA-3
977_ALERT_2_C Check Negative Difference Density on H60              -0.34 eA-3
978_ALERT_2_C Number C-C Bonds with Positive Residual Density.          0 Info



Discussed above


#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 Ir1, C11, C12, O1, O2, O3, O4, C2, C4, C3, C1, C5, F2, F3, F1, C6, C10, C7,
 C9, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ir51, C61, C62, O51, O52, O53, O54, C52, C54, C51, C53, C55, F51, F53, F52,
 C56, C60, C57, C59, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C53(H53), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60)
;
_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 0.54275(9) 0.59090(4) 0.37006(3) 0.0287(2) Uani 1 1 d . U . . .
F1 F 0.6548(15) 0.8582(6) 0.3587(6) 0.052(3) Uani 1 1 d . U . . .
F2 F 0.4324(15) 0.8859(6) 0.2904(5) 0.044(2) Uani 1 1 d . U . . .
F3 F 0.3777(16) 0.8561(7) 0.3937(6) 0.053(3) Uani 1 1 d . U . . .
O1 O 0.5244(14) 0.7073(8) 0.3745(5) 0.037(2) Uani 1 1 d . U . . .
O2 O 0.4444(14) 0.5951(6) 0.2731(5) 0.031(2) Uani 1 1 d . U . . .
O3 O 0.6839(19) 0.5804(7) 0.5132(6) 0.046(3) Uani 1 1 d . U . . .
O4 O 0.5713(16) 0.4199(7) 0.3612(5) 0.037(2) Uani 1 1 d . U . . .
C1 C 0.488(2) 0.8391(10) 0.3406(8) 0.035(3) Uani 1 1 d . U . . .
C2 C 0.476(2) 0.7525(9) 0.3227(7) 0.030(2) Uani 1 1 d . U . . .
C3 C 0.408(2) 0.7325(9) 0.2592(7) 0.032(3) Uani 1 1 d . U . . .
H3 H 0.370906 0.772846 0.228693 0.039 Uiso 1 1 calc R . . . .
C4 C 0.393(2) 0.6536(9) 0.2371(7) 0.031(3) Uani 1 1 d . U . . .
C5 C 0.313(2) 0.6338(10) 0.1683(7) 0.031(3) Uani 1 1 d . U . . .
C6 C 0.283(2) 0.5567(10) 0.1521(7) 0.032(3) Uani 1 1 d . U . . .
H6 H 0.314986 0.517076 0.184006 0.038 Uiso 1 1 calc R . . . .
C7 C 0.204(2) 0.5363(11) 0.0887(8) 0.036(3) Uani 1 1 d . U . . .
H7 H 0.181366 0.483045 0.078143 0.044 Uiso 1 1 calc R . . . .
C8 C 0.159(2) 0.5944(11) 0.0407(9) 0.040(3) Uani 1 1 d . U . . .
H8 H 0.107997 0.580722 -0.002648 0.048 Uiso 1 1 calc R . . . .
C9 C 0.191(2) 0.6714(11) 0.0574(7) 0.038(3) Uani 1 1 d . U . . .
H9 H 0.161796 0.710758 0.024744 0.046 Uiso 1 1 calc R . . . .
C10 C 0.263(2) 0.6928(10) 0.1199(8) 0.035(3) Uani 1 1 d . U . . .
H10 H 0.278973 0.746379 0.130886 0.042 Uiso 1 1 calc R . . . .
C11 C 0.631(2) 0.5849(9) 0.4571(7) 0.033(3) Uani 1 1 d . U . . .
C12 C 0.5581(17) 0.4846(9) 0.3654(6) 0.023(2) Uani 1 1 d . U . . .
Ir51 Ir 1.01288(9) 0.63029(4) 0.36844(3) 0.0317(2) Uani 1 1 d . U . . .
F51 F 1.2097(14) 0.3847(6) 0.2973(6) 0.050(2) Uani 1 1 d . U . . .
F52 F 0.9625(18) 0.3551(7) 0.2426(6) 0.062(3) Uani 1 1 d . U . . .
F53 F 0.9687(16) 0.3609(6) 0.3516(6) 0.055(3) Uani 1 1 d . U . . .
O51 O 1.0383(15) 0.5170(7) 0.3489(5) 0.037(2) Uani 1 1 d . U . . .
O52 O 0.9093(15) 0.6446(6) 0.2731(5) 0.032(2) Uani 1 1 d . U . . .
O53 O 0.9971(17) 0.7991(8) 0.3975(7) 0.047(3) Uani 1 1 d . U . . .
O54 O 1.177(2) 0.6082(9) 0.5072(6) 0.055(4) Uani 1 1 d . U . . .
C51 C 1.029(2) 0.3955(10) 0.2949(9) 0.037(3) Uani 1 1 d . U . . .
C52 C 0.986(2) 0.4821(9) 0.2940(7) 0.031(3) Uani 1 1 d . U . . .
C53 C 0.905(2) 0.5124(9) 0.2357(7) 0.032(3) Uani 1 1 d . U . . .
H53 H 0.868787 0.477824 0.199978 0.039 Uiso 1 1 calc R . . . .
C54 C 0.8723(18) 0.5929(9) 0.2270(7) 0.025(2) Uani 1 1 d . U . . .
C55 C 0.7938(18) 0.6242(9) 0.1610(7) 0.028(2) Uani 1 1 d . U . . .
C56 C 0.7302(19) 0.5729(10) 0.1089(7) 0.030(3) Uani 1 1 d . U . . .
H56 H 0.733941 0.517867 0.114586 0.036 Uiso 1 1 calc R . . . .
C57 C 0.660(2) 0.6079(11) 0.0471(8) 0.037(3) Uani 1 1 d . U . . .
H57 H 0.609738 0.575478 0.012064 0.044 Uiso 1 1 calc R . . . .
C58 C 0.664(2) 0.6849(11) 0.0376(8) 0.039(3) Uani 1 1 d . U . . .
H58 H 0.623880 0.706118 -0.004926 0.047 Uiso 1 1 calc R . . . .
C59 C 0.726(3) 0.7355(12) 0.0903(8) 0.044(4) Uani 1 1 d . U . . .
H59 H 0.722959 0.790473 0.084361 0.052 Uiso 1 1 calc R . . . .
C60 C 0.792(2) 0.7026(10) 0.1509(8) 0.036(3) Uani 1 1 d . U . . .
H60 H 0.836467 0.735921 0.186181 0.044 Uiso 1 1 calc R . . . .
C61 C 0.9955(18) 0.7344(10) 0.3851(7) 0.030(3) Uani 1 1 d . U . . .
C62 C 1.113(2) 0.6160(10) 0.4532(8) 0.036(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.002(13) . ?
Ir1 O2 2.019(11) . ?
Ir1 C11 1.813(15) . ?
Ir1 C12 1.828(16) . ?
F1 C1 1.301(19) . ?
F2 C1 1.328(19) . ?
F3 C1 1.379(17) . ?
O1 C2 1.320(18) . ?
O2 C4 1.277(19) . ?
O3 C11 1.162(19) . ?
O4 C12 1.116(19) . ?
C1 C2 1.53(2) . ?
C2 C3 1.37(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.42(2) . ?
C4 C5 1.49(2) . ?
C5 C6 1.38(2) . ?
C5 C10 1.43(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.40(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.40(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.38(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.37(2) . ?
C10 H10 0.9500 . ?
Ir51 O51 1.990(12) . ?
Ir51 O52 2.016(11) . ?
Ir51 C61 1.819(17) . ?
Ir51 C62 1.816(16) . ?
F51 C51 1.336(19) . ?
F52 C51 1.32(2) . ?
F53 C51 1.352(19) . ?
O51 C52 1.283(19) . ?
O52 C54 1.290(17) . ?
O53 C61 1.14(2) . ?
O54 C62 1.15(2) . ?
C51 C52 1.52(2) . ?
C52 C53 1.38(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.41(2) . ?
C54 C55 1.50(2) . ?
C55 C56 1.42(2) . ?
C55 C60 1.36(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.44(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.33(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.41(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.39(2) . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ir1 O2 89.0(4) . . ?
C11 Ir1 O1 92.2(6) . . ?
C11 Ir1 O2 178.8(6) . . ?
C11 Ir1 C12 88.3(6) . . ?
C12 Ir1 O1 179.5(5) . . ?
C12 Ir1 O2 90.5(5) . . ?
C2 O1 Ir1 124.7(10) . . ?
C4 O2 Ir1 130.0(10) . . ?
F1 C1 F2 108.3(14) . . ?
F1 C1 F3 108.1(13) . . ?
F1 C1 C2 110.9(13) . . ?
F2 C1 F3 105.2(13) . . ?
F2 C1 C2 113.7(13) . . ?
F3 C1 C2 110.4(13) . . ?
O1 C2 C1 112.4(13) . . ?
O1 C2 C3 129.5(15) . . ?
C3 C2 C1 118.0(14) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(15) . . ?
C4 C3 H3 118.7 . . ?
O2 C4 C3 123.8(14) . . ?
O2 C4 C5 115.2(14) . . ?
C3 C4 C5 121.1(14) . . ?
C6 C5 C4 118.9(14) . . ?
C6 C5 C10 119.2(14) . . ?
C10 C5 C4 121.9(15) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(15) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(16) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.1(15) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.7(16) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 H10 120.3 . . ?
C9 C10 C5 119.5(16) . . ?
C9 C10 H10 120.3 . . ?
O3 C11 Ir1 178.4(15) . . ?
O4 C12 Ir1 178.0(13) . . ?
O51 Ir51 O52 88.4(4) . . ?
C61 Ir51 O51 178.4(6) . . ?
C61 Ir51 O52 91.3(5) . . ?
C62 Ir51 O51 90.5(6) . . ?
C62 Ir51 O52 178.1(6) . . ?
C62 Ir51 C61 89.7(7) . . ?
C52 O51 Ir51 126.3(10) . . ?
C54 O52 Ir51 129.5(10) . . ?
F51 C51 F53 105.4(14) . . ?
F51 C51 C52 110.1(13) . . ?
F52 C51 F51 107.0(14) . . ?
F52 C51 F53 107.0(14) . . ?
F52 C51 C52 115.5(14) . . ?
F53 C51 C52 111.3(13) . . ?
O51 C52 C51 112.9(14) . . ?
O51 C52 C53 129.3(15) . . ?
C53 C52 C51 117.7(14) . . ?
C52 C53 H53 118.7 . . ?
C52 C53 C54 122.5(14) . . ?
C54 C53 H53 118.7 . . ?
O52 C54 C53 123.7(13) . . ?
O52 C54 C55 115.4(13) . . ?
C53 C54 C55 120.8(13) . . ?
C56 C55 C54 120.7(14) . . ?
C60 C55 C54 118.9(13) . . ?
C60 C55 C56 120.3(14) . . ?
C55 C56 H56 121.5 . . ?
C55 C56 C57 116.9(15) . . ?
C57 C56 H56 121.5 . . ?
C56 C57 H57 119.2 . . ?
C58 C57 C56 121.6(15) . . ?
C58 C57 H57 119.2 . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.8(16) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.9 . . ?
C60 C59 C58 118.3(17) . . ?
C60 C59 H59 120.9 . . ?
C55 C60 C59 122.0(16) . . ?
C55 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
O53 C61 Ir51 175.0(12) . . ?
O54 C62 Ir51 178.8(17) . . ?

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 O1 C2 C1 -175.7(9) . . . . ?
Ir1 O1 C2 C3 8(2) . . . . ?
Ir1 O2 C4 C3 5(2) . . . . ?
Ir1 O2 C4 C5 -175.3(9) . . . . ?
F1 C1 C2 O1 60.6(16) . . . . ?
F1 C1 C2 C3 -122.9(15) . . . . ?
F2 C1 C2 O1 -177.2(12) . . . . ?
F2 C1 C2 C3 -1(2) . . . . ?
F3 C1 C2 O1 -59.2(17) . . . . ?
F3 C1 C2 C3 117.4(15) . . . . ?
O1 C2 C3 C4 -5(2) . . . . ?
O2 C4 C5 C6 7.1(19) . . . . ?
O2 C4 C5 C10 -174.8(13) . . . . ?
C1 C2 C3 C4 179.3(13) . . . . ?
C2 C3 C4 O2 -2(2) . . . . ?
C2 C3 C4 C5 177.9(14) . . . . ?
C3 C4 C5 C6 -173.1(14) . . . . ?
C3 C4 C5 C10 5(2) . . . . ?
C4 C5 C6 C7 178.5(13) . . . . ?
C4 C5 C10 C9 179.8(14) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C5 C10 C9 -2(2) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C9 C10 C5 2(2) . . . . ?
C10 C5 C6 C7 0(2) . . . . ?
Ir51 O51 C52 C51 178.8(9) . . . . ?
Ir51 O51 C52 C53 2(2) . . . . ?
Ir51 O52 C54 C53 -2(2) . . . . ?
Ir51 O52 C54 C55 179.4(9) . . . . ?
F51 C51 C52 O51 -65.0(17) . . . . ?
F51 C51 C52 C53 112.6(16) . . . . ?
F52 C51 C52 O51 173.7(14) . . . . ?
F52 C51 C52 C53 -9(2) . . . . ?
F53 C51 C52 O51 51.4(18) . . . . ?
F53 C51 C52 C53 -130.9(15) . . . . ?
O51 C52 C53 C54 3(2) . . . . ?
O52 C54 C55 C56 -173.5(12) . . . . ?
O52 C54 C55 C60 9.3(19) . . . . ?
C51 C52 C53 C54 -174.4(13) . . . . ?
C52 C53 C54 O52 -3(2) . . . . ?
C52 C53 C54 C55 176.3(13) . . . . ?
C53 C54 C55 C56 7(2) . . . . ?
C53 C54 C55 C60 -169.7(14) . . . . ?
C54 C55 C56 C57 -179.0(13) . . . . ?
C54 C55 C60 C59 178.1(15) . . . . ?
C55 C56 C57 C58 4(2) . . . . ?
C56 C55 C60 C59 1(2) . . . . ?
C56 C57 C58 C59 -4(3) . . . . ?
C57 C58 C59 C60 3(3) . . . . ?
C58 C59 C60 C55 -1(3) . . . . ?
C60 C55 C56 C57 -2(2) . . . . ?

_olex2_date_sample_data_collection 2019-02-11
_olex2_date_sample_submission    2019-02-11
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id L3inCbz
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.750
_oxdiff_exptl_absorpt_empirical_full_min 0.594
_vrf_PLAT213                     
;
PROBLEM: Atom C12 has ADP max/min Ratio ..... 6.3 oblate:
RESPONSE: Please see the _refine_special_details section of the CIF for a discussion of problems encountered in handling this compound and modelling the structure.
;
_vrf_PLAT213_nr19003             
;
PROBLEM: Atom C12             has ADP max/min Ratio .....        6.3 oblate
RESPONSE: Please see the _refine_special_details section of the CIF for a discussion of problems encountered in handling this compound and modelling the structure.
;
_vrf_PLAT971_nr19003             
;
PROBLEM: Check Calcd Resid. Dens.  0.98A   From O51             3.72 eA-3
RESPONSE: Please see the _refine_special_details section of the CIF for a discussion of problems encountered in handling this compound and modelling the structure.
;
_vrf_PLAT972_nr19003             
;
PROBLEM: Check Calcd Resid. Dens.  1.01A   From Ir1            -3.53 eA-3
RESPONSE: Please see the _refine_special_details section of the CIF for a discussion of problems encountered in handling this compound and modelling the structure.
;
