#------------------------------------------------------------------------------
#$Date: 2022-10-05 17:58:19 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711431.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711431
loop_
_publ_author_name
'Iizuka, Kosuke'
'Nakajima, Yumiko'
'Sato, Kazuhiko'
_publ_section_title
;
 Heterolytic cleavage of a Si-H bond by a metal-ligand cooperation of a
 cationic iridium amido complex and hydrosilylation of aldehydes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12781
_journal_page_last               12785
_journal_paper_doi               10.1039/d2dt01733d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C30 H44 Ir N3 O4 Si, C F3 O3 S'
_chemical_formula_sum            'C31 H44 F3 Ir N3 O7 S Si'
_chemical_formula_weight         880.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-09 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.111(2)
_cell_angle_beta                 91.708(2)
_cell_angle_gamma                113.962(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3688(3)
_cell_length_b                   11.7329(3)
_cell_length_c                   15.0057(3)
_cell_measurement_reflns_used    10572
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      74.8790
_cell_measurement_theta_min      3.0380
_cell_volume                     1755.06(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  70.00   0.50    0.37    --   65.29-143.00  70.00   58
  2  ω     69.00 104.00   0.50    0.37    --   69.62-143.00  70.00   70
  3  ω     47.00  73.00   0.50    0.37    --   65.29-125.00   0.00   52
  4  ω     43.00  82.00   0.50    0.37    --   65.29-125.00 -60.00   78
  5  ω     57.00  96.00   0.50    0.37    --   69.62-127.00-119.00   78
  6  ω     34.00  59.00   0.50    0.37    --   65.29-127.00-119.00   50
  7  ω     25.00  59.00   0.50    0.37    --   65.29-125.00 120.00   68
  8  ω     41.00 102.00   0.50    0.37    --   65.29  15.00   0.00  122
  9  ω     39.00  99.00   0.50    0.37    --   65.29  15.00 -60.00  120
 10  ω     41.00 102.00   0.50    0.37    --   65.29  15.00-120.00  122
 11  ω   -107.00 -60.00   0.50    0.37    --  -80.50 164.00 -11.54   94
 12  ω    -71.00 -46.00   0.50    0.37    --  -80.50 136.00  63.35   50
 13  ω    -64.00 -39.00   0.50    0.37    --  -80.50 132.00  99.76   50
 14  ω    -95.00 -69.00   0.50    0.37    --  -80.50 132.00  99.76   52
 15  ω    -91.00 -66.00   0.50    0.37    --  -65.46 143.00 125.00   50
 16  ω   -111.00 -63.00   0.50    0.37    --  -80.50 135.00 162.25   96
 17  ω    -93.00 -66.00   0.50    0.37    --  -78.66 143.00 125.00   54
 18  ω    -59.00 -34.00   0.50    0.37    --  -65.46 127.00 -44.00   50
 19  ω    -87.00 -61.00   0.50    0.37    --  -76.07 127.00 -44.00   52
 20  ω   -109.00 -83.00   0.50    0.37    --  -80.50 129.00-125.40   52
 21  ω   -106.00 -80.00   0.50    0.37    --  -78.66 127.00 -44.00   52
 22  ω   -107.00 -81.00   0.50    0.37    --  -80.50 126.00 -28.98   52
 23  ω   -105.00 -79.00   0.50    0.37    --  -78.66 125.00-150.00   52
 24  ω    -59.00 -34.00   0.50    0.37    --  -76.07 125.00   0.00   50
 25  ω   -102.00 -64.00   0.50    0.37    --  -76.07 125.00   0.00   76
 26  ω   -105.00 -40.00   0.50    0.37    --  -78.66 125.00 -60.00  130
 27  ω    -83.00 -38.00   0.50    0.37    --  -78.66 125.00   0.00   90
 28  ω    -88.00 -36.00   0.50    0.37    --  -65.46 125.00  60.00  104
 29  ω    -68.00 -42.00   0.50    0.37    --  -80.50 123.00  82.78   52
 30  ω   -106.00 -73.00   0.50    0.37    --  -80.50 123.00  82.78   66
 31  ω   -106.00 -80.00   0.50    0.37    --  -80.50 125.00 129.94   52
 32  ω    -75.00 -41.00   0.50    0.37    --  -80.50 125.00 129.94   68
 33  ω   -102.00 -48.00   0.50    0.37    --  -80.50 115.00 168.72  108
 34  ω    -99.00 -67.00   0.50    0.37    --  -80.50 122.00  53.46   64
 35  ω   -105.00 -43.00   0.50    0.37    --  -80.50 121.00  27.21  124
 36  ω   -104.00 -78.00   0.50    0.37    --  -80.50 119.00 -69.90   52
 37  ω    -94.00 -42.00   0.50    0.37    --  -80.50 118.00 -72.98  104
 38  ω    -95.00 -51.00   0.50    0.37    --  -76.00 112.00-115.35   88
 39  ω    -75.00 -49.00   0.50    0.37    --  -80.50  79.00 -98.66   52
 40  ω    -72.00 -47.00   0.50    0.37    --  -80.50  73.00-123.84   50
 41  ω    -71.00 -46.00   0.50    0.37    --  -80.50  71.00 -39.52   50
 42  ω    -71.00 -45.00   0.50    0.37    --  -80.50  72.00  21.64   52
 43  ω    -69.00 -44.00   0.50    0.37    --  -80.50  63.00 145.17   50
 44  ω    -70.00 -44.00   0.50    0.37    --  -80.50  67.00 171.03   52
 45  ω   -101.00 -45.00   0.50    0.37    --  -76.07   0.00  60.00  112
 46  ω   -113.00 -45.00   0.50    0.37    --  -78.66   0.00-150.00  136
 47  ω   -119.00 -55.00   0.50    0.37    --  -78.66 -15.00 -60.00  128
 48  ω   -119.00 -94.00   0.50    0.37    --  -80.50 -57.00  25.58   50
 49  ω   -117.00 -92.00   0.50    0.37    --  -80.50 -69.00  61.07   50
 50  ω   -113.00 -88.00   0.50    0.37    --  -80.50 -76.00  73.62   50
 51  ω   -122.00 -97.00   0.50    0.37    --  -80.50 -54.00 137.85   50
 52  ω   -121.00 -96.00   0.50    0.37    --  -80.50 -45.00 144.68   50
 53  ω   -122.00 -97.00   0.50    0.37    --  -80.50 -54.00  91.33   50
 54  ω   -123.00 -97.00   0.50    0.37    --  -80.50 -40.00  93.29   52
 55  ω   -123.00 -98.00   0.50    0.37    --  -80.50 -44.00 -64.37   50
 56  ω   -125.00-100.00   0.50    0.37    --  -80.50 -41.00 -87.50   50
 57  ω   -118.00 -51.00   0.50    0.37    --  -78.66 -15.00-180.00  134
 58  ω   -123.00 -98.00   0.50    0.37    --  -80.50 -39.00-145.03   50
 59  ω   -112.00 -87.00   0.50    0.37    --  -80.50 -90.00 -78.32   50
 60  ω   -107.00 -71.00   0.50    0.37    --  -78.66-143.00  70.00   72
 61  ω   -107.00 -67.00   0.50    0.37    --  -80.50-163.00  95.41   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1139824000
_diffrn_orient_matrix_UB_12      -0.0384605000
_diffrn_orient_matrix_UB_13      -0.0143213000
_diffrn_orient_matrix_UB_21      0.0426130000
_diffrn_orient_matrix_UB_22      0.0452928000
_diffrn_orient_matrix_UB_23      0.1058462000
_diffrn_orient_matrix_UB_31      -0.0875037000
_diffrn_orient_matrix_UB_32      -0.1373804000
_diffrn_orient_matrix_UB_33      0.0062480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26808
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.069
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.808
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       plate
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.640
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0609P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5095
_reflns_number_total             6241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01733d2.cif
_cod_data_source_block           aist
_cod_original_cell_volume        1755.05(8)
_cod_database_code               7711431
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C32 H44 F3 Ir1 N2 O7 S1 Si1'
_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.
;
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.625
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Ir1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Ir1A)=1-FVAR(1)
 Sof(Ir1)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C14(H14), C15(H15), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   6350
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.185
_oxdiff_exptl_absorpt_empirical_full_min 0.669
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.2632(2) 0.43458(10) 0.55317(13) 0.0311(3) Uani 0.892(11) 1 d . . P A 1
N1 N 0.2596(5) 0.3660(4) 0.4120(4) 0.0341(12) Uani 1 1 d . . . . .
C1 C 0.3027(6) 0.4520(6) 0.3653(5) 0.0357(15) Uani 1 1 d . . . . .
C2 C 0.3361(6) 0.5867(5) 0.4170(4) 0.0320(14) Uani 1 1 d . . . . .
N2 N 0.3188(5) 0.5999(5) 0.5079(4) 0.0363(13) Uani 1 1 d . . . . .
C3 C 0.3800(6) 0.6908(6) 0.3812(5) 0.0397(16) Uani 1 1 d . . . . .
H3 H 0.394342 0.679196 0.318225 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4033(7) 0.8121(6) 0.4362(5) 0.0445(18) Uani 1 1 d . . . . .
H4 H 0.432308 0.884837 0.411766 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3836(6) 0.8260(6) 0.5278(5) 0.0423(17) Uani 1 1 d . . . . .
H5 H 0.398842 0.908843 0.567286 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3414(6) 0.7187(5) 0.5617(5) 0.0375(15) Uani 1 1 d . . . . .
H6 H 0.328127 0.729148 0.624881 0.045 Uiso 1 1 calc R U . . .
O1 O 0.3252(4) 0.4252(4) 0.2777(3) 0.0429(12) Uani 1 1 d . . . . .
Si1 Si 0.2479(2) 0.39810(17) 0.17430(14) 0.0459(5) Uani 1 1 d . . . . .
O2 O 0.0983(5) 0.3453(5) 0.1883(4) 0.0571(14) Uani 1 1 d . . . . .
C7 C -0.0156(9) 0.2704(8) 0.1176(7) 0.072(3) Uani 1 1 d . . . . .
H7A H -0.091402 0.224919 0.146727 0.086 Uiso 1 1 calc R U . . .
H7B H -0.000195 0.204005 0.071009 0.086 Uiso 1 1 calc R U . . .
C8 C -0.0447(10) 0.3559(11) 0.0709(7) 0.087(3) Uani 1 1 d . . . . .
H8A H -0.122370 0.303523 0.024178 0.130 Uiso 1 1 calc R U . . .
H8B H 0.029320 0.399044 0.040538 0.130 Uiso 1 1 calc R U . . .
H8C H -0.060219 0.421497 0.116968 0.130 Uiso 1 1 calc R U . . .
O3 O 0.2897(6) 0.3026(4) 0.1002(4) 0.0581(15) Uani 1 1 d . . . . .
C9 C 0.3044(8) 0.1874(6) 0.1096(6) 0.061(2) Uani 1 1 d . . . . .
H9A H 0.305481 0.186315 0.175362 0.073 Uiso 1 1 calc R U . . .
H9B H 0.387995 0.190687 0.090449 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1965(9) 0.0689(7) 0.0516(6) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.193900 0.071428 -0.013215 0.103 Uiso 1 1 calc R U . . .
H10B H 0.114276 0.063259 0.072974 0.103 Uiso 1 1 calc R U . . .
H10C H 0.209499 -0.007227 0.056261 0.103 Uiso 1 1 calc R U . . .
O4 O 0.2911(5) 0.5309(4) 0.1459(4) 0.0571(15) Uani 1 1 d . . . . .
C11 C 0.3997(8) 0.5859(7) 0.0983(5) 0.059(2) Uani 1 1 d . . . . .
H11A H 0.453589 0.536883 0.094415 0.071 Uiso 1 1 calc R U . . .
H11B H 0.454647 0.677265 0.133669 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3522(9) 0.5804(9) 0.0026(6) 0.071(3) Uani 1 1 d . . . . .
H12A H 0.301658 0.489577 -0.033281 0.107 Uiso 1 1 calc R U . . .
H12B H 0.426718 0.621077 -0.028099 0.107 Uiso 1 1 calc R U . . .
H12C H 0.297029 0.627006 0.006590 0.107 Uiso 1 1 calc R U . . .
C13 C 0.2206(6) 0.2311(5) 0.3628(5) 0.0387(16) Uani 1 1 d . . . . .
C14 C 0.0985(6) 0.1582(6) 0.3115(5) 0.0375(15) Uani 1 1 d . . . . .
H14 H 0.041499 0.198143 0.307051 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0582(7) 0.0290(6) 0.2668(5) 0.0454(18) Uani 1 1 d . . . . .
H15 H -0.027334 -0.019867 0.233425 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1397(8) -0.0316(6) 0.2695(5) 0.050(2) Uani 1 1 d . . . . .
C17 C 0.2662(7) 0.0435(6) 0.3226(6) 0.0497(19) Uani 1 1 d . . . . .
H17 H 0.324986 0.005208 0.325785 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3023(7) 0.1724(6) 0.3693(5) 0.0462(18) Uani 1 1 d . . . . .
H18 H 0.385046 0.221442 0.406737 0.055 Uiso 1 1 calc R U . . .
N3 N 0.1012(8) -0.1611(6) 0.2205(6) 0.073(2) Uani 1 1 d . . . . .
C19 C -0.0292(8) -0.2370(7) 0.1710(6) 0.059(2) Uani 1 1 d . . . . .
H19A H -0.091958 -0.235084 0.214106 0.089 Uiso 1 1 calc R U . . .
H19B H -0.042331 -0.326985 0.144124 0.089 Uiso 1 1 calc R U . . .
H19C H -0.041950 -0.200519 0.121329 0.089 Uiso 1 1 calc R U . . .
C20 C 0.1845(10) -0.2223(8) 0.2240(8) 0.079(3) Uani 1 1 d . . . . .
H20A H 0.266427 -0.174261 0.203221 0.119 Uiso 1 1 calc R U . . .
H20B H 0.142811 -0.311553 0.183426 0.119 Uiso 1 1 calc R U . . .
H20C H 0.202103 -0.223827 0.287975 0.119 Uiso 1 1 calc R U . . .
C21 C 0.2554(6) 0.3743(6) 0.6787(5) 0.0380(16) Uani 1 1 d . . . . .
C22 C 0.2196(6) 0.4793(6) 0.6920(5) 0.0356(15) Uani 1 1 d . . . . .
C23 C 0.0982(6) 0.4363(6) 0.6337(5) 0.0391(16) Uani 1 1 d . . . . .
C24 C 0.0629(6) 0.3065(6) 0.5799(5) 0.0375(15) Uani 1 1 d . . . . .
C25 C 0.1611(6) 0.2666(5) 0.6057(5) 0.0375(16) Uani 1 1 d . . . . .
C26 C 0.3630(7) 0.3711(7) 0.7344(5) 0.0486(19) Uani 1 1 d . . . . .
H26A H 0.392258 0.309387 0.696887 0.073 Uiso 1 1 calc R U . . .
H26B H 0.332503 0.343996 0.789453 0.073 Uiso 1 1 calc R U . . .
H26C H 0.435445 0.457938 0.753698 0.073 Uiso 1 1 calc R U . . .
C27 C 0.2852(8) 0.6057(6) 0.7672(5) 0.052(2) Uani 1 1 d . . . . .
H27A H 0.379753 0.636826 0.770979 0.078 Uiso 1 1 calc R U . . .
H27B H 0.258904 0.592292 0.826796 0.078 Uiso 1 1 calc R U . . .
H27C H 0.259507 0.670157 0.752713 0.078 Uiso 1 1 calc R U . . .
C28 C 0.0228(7) 0.5145(7) 0.6317(6) 0.0517(19) Uani 1 1 d . . . . .
H28A H 0.082859 0.604204 0.635740 0.078 Uiso 1 1 calc R U . . .
H28B H -0.025948 0.513581 0.684502 0.078 Uiso 1 1 calc R U . . .
H28C H -0.037876 0.477024 0.573642 0.078 Uiso 1 1 calc R U . . .
C29 C -0.0569(7) 0.2180(7) 0.5111(6) 0.053(2) Uani 1 1 d . . . . .
H29A H -0.094061 0.269785 0.488776 0.080 Uiso 1 1 calc R U . . .
H29B H -0.120729 0.159759 0.540971 0.080 Uiso 1 1 calc R U . . .
H29C H -0.034175 0.166414 0.458554 0.080 Uiso 1 1 calc R U . . .
C30 C 0.1589(7) 0.1358(6) 0.5717(5) 0.0459(18) Uani 1 1 d . . . . .
H30A H 0.128348 0.101577 0.504754 0.069 Uiso 1 1 calc R U . . .
H30B H 0.100104 0.077301 0.603956 0.069 Uiso 1 1 calc R U . . .
H30C H 0.246808 0.142045 0.583936 0.069 Uiso 1 1 calc R U . . .
C31 C 0.5735(8) 1.0093(7) 0.1461(6) 0.054(2) Uani 1 1 d . . . . .
F1 F 0.5072(5) 1.0752(4) 0.1861(4) 0.0755(16) Uani 1 1 d . . . . .
F2 F 0.6475(5) 1.0780(4) 0.0935(3) 0.0708(15) Uani 1 1 d . . . . .
F3 F 0.4873(5) 0.8968(4) 0.0896(4) 0.0797(17) Uani 1 1 d . . . . .
S1 S 0.67011(19) 0.98582(15) 0.23288(13) 0.0473(5) Uani 1 1 d . . . . .
O5 O 0.7584(5) 1.1170(4) 0.2817(4) 0.0527(14) Uani 1 1 d . . . . .
O6 O 0.5722(5) 0.9189(4) 0.2848(4) 0.0608(16) Uani 1 1 d . . . . .
O7 O 0.7265(6) 0.9076(5) 0.1785(4) 0.0600(15) Uani 1 1 d . . . . .
Ir1A Ir 0.224(2) 0.4253(10) 0.5378(7) 0.052(2) Uani 0.108(11) 1 d . . P A 2
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -3 1 0.0251
-4 7 -4 0.0054
6 2 -1 0.0277
5 -7 4 0.0374
-2 2 9 0.0038
2 -2 -9 0.0038
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 N2 76.5(2) . . ?
N1 Ir1 C21 140.7(2) . . ?
N1 Ir1 C22 166.8(2) . . ?
N1 Ir1 C23 129.5(3) . . ?
N1 Ir1 C24 104.2(2) . . ?
N1 Ir1 C25 107.8(2) . . ?
N2 Ir1 C21 141.5(3) . . ?
N2 Ir1 C22 108.4(2) . . ?
N2 Ir1 C23 103.8(2) . . ?
N2 Ir1 C24 128.5(2) . . ?
N2 Ir1 C25 166.0(3) . . ?
C21 Ir1 C23 63.3(3) . . ?
C21 Ir1 C24 63.4(2) . . ?
C21 Ir1 C25 38.9(2) . . ?
C22 Ir1 C21 38.5(2) . . ?
C22 Ir1 C23 38.0(2) . . ?
C22 Ir1 C24 63.0(2) . . ?
C22 Ir1 C25 64.6(2) . . ?
C23 Ir1 C24 36.5(2) . . ?
C25 Ir1 C23 62.9(2) . . ?
C25 Ir1 C24 37.8(2) . . ?
C1 N1 Ir1 117.4(4) . . ?
C1 N1 C13 118.0(6) . . ?
C1 N1 Ir1A 117.2(5) . . ?
C13 N1 Ir1 124.6(4) . . ?
C13 N1 Ir1A 123.9(5) . . ?
N1 C1 C2 116.2(6) . . ?
N1 C1 O1 124.2(6) . . ?
O1 C1 C2 119.5(5) . . ?
N2 C2 C1 112.5(5) . . ?
N2 C2 C3 121.9(6) . . ?
C3 C2 C1 125.6(6) . . ?
C2 N2 Ir1 117.0(4) . . ?
C2 N2 Ir1A 113.6(5) . . ?
C6 N2 Ir1 124.9(4) . . ?
C6 N2 C2 118.0(5) . . ?
C6 N2 Ir1A 127.1(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.5(5) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(7) . . ?
C6 C5 H5 120.2 . . ?
N2 C6 C5 121.8(6) . . ?
N2 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C1 O1 Si1 136.3(5) . . ?
O2 Si1 O1 103.9(3) . . ?
O2 Si1 O3 117.2(3) . . ?
O2 Si1 O4 109.6(3) . . ?
O3 Si1 O1 107.7(3) . . ?
O4 Si1 O1 110.4(3) . . ?
O4 Si1 O3 107.8(3) . . ?
C7 O2 Si1 128.1(6) . . ?
O2 C7 H7A 109.4 . . ?
O2 C7 H7B 109.4 . . ?
O2 C7 C8 110.9(7) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O3 Si1 128.1(5) . . ?
O3 C9 H9A 109.6 . . ?
O3 C9 H9B 109.6 . . ?
O3 C9 C10 110.3(7) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O4 Si1 126.4(5) . . ?
O4 C11 H11A 109.6 . . ?
O4 C11 H11B 109.6 . . ?
O4 C11 C12 110.2(7) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 120.1(6) . . ?
C18 C13 N1 120.7(6) . . ?
C18 C13 C14 119.2(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(7) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(7) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 N3 121.2(7) . . ?
N3 C16 C17 120.7(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 121.3(7) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C16 N3 C19 119.8(7) . . ?
C16 N3 C20 120.9(8) . . ?
C20 N3 C19 119.1(7) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Ir1 70.2(4) . . ?
C22 C21 C25 107.8(6) . . ?
C22 C21 C26 126.2(6) . . ?
C22 C21 Ir1A 67.0(5) . . ?
C25 C21 Ir1 71.8(4) . . ?
C25 C21 C26 125.8(6) . . ?
C25 C21 Ir1A 65.2(5) . . ?
C26 C21 Ir1 127.3(5) . . ?
C26 C21 Ir1A 137.2(7) . . ?
C21 C22 Ir1 71.3(4) . . ?
C21 C22 C23 108.8(6) . . ?
C21 C22 C27 124.8(6) . . ?
C21 C22 Ir1A 77.5(6) . . ?
C23 C22 Ir1 75.6(4) . . ?
C23 C22 C27 125.5(7) . . ?
C23 C22 Ir1A 64.0(7) . . ?
C27 C22 Ir1 127.6(4) . . ?
C27 C22 Ir1A 132.5(5) . . ?
C22 C23 Ir1 66.5(4) . . ?
C22 C23 C28 125.7(6) . . ?
C22 C23 Ir1A 77.4(7) . . ?
C24 C23 Ir1 72.1(4) . . ?
C24 C23 C22 107.8(6) . . ?
C24 C23 C28 126.5(6) . . ?
C24 C23 Ir1A 68.0(5) . . ?
C28 C23 Ir1 127.4(4) . . ?
C28 C23 Ir1A 120.8(6) . . ?
C23 C24 Ir1 71.5(3) . . ?
C23 C24 C25 108.4(6) . . ?
C23 C24 C29 128.3(7) . . ?
C23 C24 Ir1A 71.5(5) . . ?
C25 C24 Ir1 68.0(3) . . ?
C25 C24 C29 123.3(6) . . ?
C25 C24 Ir1A 77.2(6) . . ?
C29 C24 Ir1 128.6(5) . . ?
C29 C24 Ir1A 120.1(6) . . ?
C21 C25 Ir1 69.3(3) . . ?
C21 C25 C24 107.1(6) . . ?
C21 C25 C30 125.9(6) . . ?
C21 C25 Ir1A 78.3(5) . . ?
C24 C25 Ir1 74.1(3) . . ?
C24 C25 C30 126.7(6) . . ?
C24 C25 Ir1A 63.1(7) . . ?
C30 C25 Ir1 126.6(5) . . ?
C30 C25 Ir1A 128.2(6) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 C31 S1 111.2(6) . . ?
F2 C31 F1 106.4(6) . . ?
F2 C31 S1 111.9(6) . . ?
F3 C31 F1 107.5(7) . . ?
F3 C31 F2 107.6(7) . . ?
F3 C31 S1 112.0(5) . . ?
O5 S1 C31 102.3(3) . . ?
O5 S1 O6 115.3(3) . . ?
O5 S1 O7 116.3(3) . . ?
O6 S1 C31 102.1(4) . . ?
O7 S1 C31 103.6(4) . . ?
O7 S1 O6 114.5(3) . . ?
N1 Ir1A N2 79.1(4) . . ?
N1 Ir1A C21 132.1(9) . . ?
N1 Ir1A C22 166.1(12) . . ?
N1 Ir1A C23 152.5(12) . . ?
N1 Ir1A C24 118.5(7) . . ?
N1 Ir1A C25 110.8(5) . . ?
N2 Ir1A C21 127.6(8) . . ?
N2 Ir1A C22 104.9(5) . . ?
N2 Ir1A C23 111.5(6) . . ?
N2 Ir1A C25 163.9(10) . . ?
C22 Ir1A C21 35.5(3) . . ?
C23 Ir1A C21 62.3(4) . . ?
C23 Ir1A C22 38.6(3) . . ?
C23 Ir1A C25 65.7(4) . . ?
C24 Ir1A N2 146.9(11) . . ?
C24 Ir1A C21 63.1(3) . . ?
C24 Ir1A C22 65.1(4) . . ?
C24 Ir1A C23 40.5(4) . . ?
C24 Ir1A C25 39.7(3) . . ?
C25 Ir1A C21 36.4(3) . . ?
C25 Ir1A C22 62.5(3) . . ?
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 N1 2.067(6) . ?
Ir1 N2 2.073(5) . ?
Ir1 C21 2.159(6) . ?
Ir1 C22 2.145(7) . ?
Ir1 C23 2.266(7) . ?
Ir1 C24 2.275(6) . ?
Ir1 C25 2.192(5) . ?
N1 C1 1.308(7) . ?
N1 C13 1.445(8) . ?
N1 Ir1A 1.963(11) . ?
C1 C2 1.464(9) . ?
C1 O1 1.333(8) . ?
C2 N2 1.364(8) . ?
C2 C3 1.367(8) . ?
N2 C6 1.345(8) . ?
N2 Ir1A 2.060(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9500 . ?
O1 Si1 1.653(5) . ?
Si1 O2 1.596(6) . ?
Si1 O3 1.604(6) . ?
Si1 O4 1.602(4) . ?
O2 C7 1.454(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.485(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O3 C9 1.466(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.468(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O4 C11 1.443(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.496(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.379(9) . ?
C13 C18 1.377(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(11) . ?
C16 C17 1.428(10) . ?
C16 N3 1.392(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(9) . ?
C18 H18 0.9500 . ?
N3 C19 1.443(10) . ?
N3 C20 1.408(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.420(9) . ?
C21 C25 1.448(9) . ?
C21 C26 1.478(9) . ?
C21 Ir1A 2.389(13) . ?
C22 C23 1.439(9) . ?
C22 C27 1.504(9) . ?
C22 Ir1A 2.253(12) . ?
C23 C24 1.421(9) . ?
C23 C28 1.492(10) . ?
C23 Ir1A 2.074(18) . ?
C24 C25 1.450(9) . ?
C24 C29 1.498(9) . ?
C24 Ir1A 2.027(18) . ?
C25 C30 1.485(9) . ?
C25 Ir1A 2.215(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 F1 1.341(10) . ?
C31 F2 1.334(8) . ?
C31 F3 1.332(8) . ?
C31 S1 1.821(8) . ?
S1 O5 1.437(5) . ?
S1 O6 1.451(5) . ?
S1 O7 1.437(6) . ?
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 N1 C1 C2 -6.2(8) . . . . ?
Ir1 N1 C1 O1 169.2(5) . . . . ?
Ir1 N1 C13 C14 101.8(6) . . . . ?
Ir1 N1 C13 C18 -75.5(7) . . . . ?
Ir1 N2 C6 C5 177.2(5) . . . . ?
Ir1 C21 C22 C23 66.9(4) . . . . ?
Ir1 C21 C22 C27 -123.4(6) . . . . ?
Ir1 C21 C25 C24 -65.1(4) . . . . ?
Ir1 C21 C25 C30 120.9(6) . . . . ?
Ir1 C22 C23 C24 60.5(4) . . . . ?
Ir1 C22 C23 C28 -120.2(6) . . . . ?
Ir1 C23 C24 C25 58.2(4) . . . . ?
Ir1 C23 C24 C29 -125.0(7) . . . . ?
Ir1 C24 C25 C21 61.9(4) . . . . ?
Ir1 C24 C25 C30 -124.1(7) . . . . ?
N1 C1 C2 N2 1.5(9) . . . . ?
N1 C1 C2 C3 -178.5(6) . . . . ?
N1 C1 O1 Si1 99.8(8) . . . . ?
N1 C13 C14 C15 -177.8(6) . . . . ?
N1 C13 C18 C17 -180.0(6) . . . . ?
C1 N1 C13 C14 -82.3(8) . . . . ?
C1 N1 C13 C18 100.3(8) . . . . ?
C1 C2 N2 Ir1 3.9(7) . . . . ?
C1 C2 N2 C6 -177.5(6) . . . . ?
C1 C2 N2 Ir1A -9.7(10) . . . . ?
C1 C2 C3 C4 177.5(6) . . . . ?
C1 O1 Si1 O2 -25.4(6) . . . . ?
C1 O1 Si1 O3 -150.5(5) . . . . ?
C1 O1 Si1 O4 92.0(6) . . . . ?
C2 C1 O1 Si1 -84.8(7) . . . . ?
C2 N2 C6 C5 -1.3(10) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
N2 C2 C3 C4 -2.5(10) . . . . ?
C3 C2 N2 Ir1 -176.1(5) . . . . ?
C3 C2 N2 C6 2.5(9) . . . . ?
C3 C2 N2 Ir1A 170.3(9) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C4 C5 C6 N2 0.0(11) . . . . ?
O1 C1 C2 N2 -174.2(6) . . . . ?
O1 C1 C2 C3 5.8(10) . . . . ?
O1 Si1 O2 C7 -159.8(6) . . . . ?
O1 Si1 O3 C9 42.5(7) . . . . ?
O1 Si1 O4 C11 88.1(6) . . . . ?
Si1 O2 C7 C8 -79.7(10) . . . . ?
Si1 O3 C9 C10 107.0(7) . . . . ?
Si1 O4 C11 C12 111.5(8) . . . . ?
O2 Si1 O3 C9 -74.1(7) . . . . ?
O2 Si1 O4 C11 -158.0(6) . . . . ?
O3 Si1 O2 C7 -41.1(7) . . . . ?
O3 Si1 O4 C11 -29.3(7) . . . . ?
O4 Si1 O2 C7 82.2(7) . . . . ?
O4 Si1 O3 C9 161.7(6) . . . . ?
C13 N1 C1 C2 177.6(5) . . . . ?
C13 N1 C1 O1 -7.0(10) . . . . ?
C13 C14 C15 C16 -1.9(10) . . . . ?
C14 C13 C18 C17 2.6(11) . . . . ?
C14 C15 C16 C17 1.9(10) . . . . ?
C14 C15 C16 N3 -176.8(7) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C15 C16 N3 C19 -4.4(12) . . . . ?
C15 C16 N3 C20 -179.6(8) . . . . ?
C16 C17 C18 C13 -2.6(11) . . . . ?
C17 C16 N3 C19 176.9(7) . . . . ?
C17 C16 N3 C20 1.8(13) . . . . ?
C18 C13 C14 C15 -0.4(10) . . . . ?
N3 C16 C17 C18 179.0(7) . . . . ?
C21 C22 C23 Ir1 -64.1(4) . . . . ?
C21 C22 C23 C24 -3.5(7) . . . . ?
C21 C22 C23 C28 175.7(6) . . . . ?
C21 C22 C23 Ir1A -65.2(5) . . . . ?
C22 C21 C25 Ir1 61.3(4) . . . . ?
C22 C21 C25 C24 -3.7(7) . . . . ?
C22 C21 C25 C30 -177.8(6) . . . . ?
C22 C21 C25 Ir1A 53.2(7) . . . . ?
C22 C23 C24 Ir1 -57.0(4) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C22 C23 C24 C29 178.0(6) . . . . ?
C22 C23 C24 Ir1A -67.9(7) . . . . ?
C23 C24 C25 Ir1 -60.3(4) . . . . ?
C23 C24 C25 C21 1.6(7) . . . . ?
C23 C24 C25 C30 175.5(6) . . . . ?
C23 C24 C25 Ir1A -65.3(5) . . . . ?
C25 C21 C22 Ir1 -62.4(4) . . . . ?
C25 C21 C22 C23 4.5(7) . . . . ?
C25 C21 C22 C27 174.3(6) . . . . ?
C25 C21 C22 Ir1A -52.1(7) . . . . ?
C26 C21 C22 Ir1 122.4(6) . . . . ?
C26 C21 C22 C23 -170.8(6) . . . . ?
C26 C21 C22 C27 -1.0(10) . . . . ?
C26 C21 C22 Ir1A 132.6(8) . . . . ?
C26 C21 C25 Ir1 -123.4(7) . . . . ?
C26 C21 C25 C24 171.6(6) . . . . ?
C26 C21 C25 C30 -2.5(10) . . . . ?
C26 C21 C25 Ir1A -131.5(8) . . . . ?
C27 C22 C23 Ir1 126.3(6) . . . . ?
C27 C22 C23 C24 -173.2(6) . . . . ?
C27 C22 C23 C28 6.0(10) . . . . ?
C27 C22 C23 Ir1A 125.1(6) . . . . ?
C28 C23 C24 Ir1 123.7(7) . . . . ?
C28 C23 C24 C25 -178.1(6) . . . . ?
C28 C23 C24 C29 -1.3(11) . . . . ?
C28 C23 C24 Ir1A 112.9(9) . . . . ?
C29 C24 C25 Ir1 122.7(6) . . . . ?
C29 C24 C25 C21 -175.4(6) . . . . ?
C29 C24 C25 C30 -1.4(10) . . . . ?
C29 C24 C25 Ir1A 117.7(7) . . . . ?
F1 C31 S1 O5 -62.4(5) . . . . ?
F1 C31 S1 O6 57.2(5) . . . . ?
F1 C31 S1 O7 176.4(4) . . . . ?
F2 C31 S1 O5 56.4(7) . . . . ?
F2 C31 S1 O6 176.0(6) . . . . ?
F2 C31 S1 O7 -64.8(6) . . . . ?
F3 C31 S1 O5 177.3(6) . . . . ?
F3 C31 S1 O6 -63.1(7) . . . . ?
F3 C31 S1 O7 56.1(7) . . . . ?
Ir1A N1 C1 C2 8.1(11) . . . . ?
Ir1A N1 C1 O1 -176.4(9) . . . . ?
Ir1A N1 C13 C14 86.4(11) . . . . ?
Ir1A N1 C13 C18 -91.0(11) . . . . ?
Ir1A N2 C6 C5 -167.2(10) . . . . ?
Ir1A C21 C22 C23 56.6(7) . . . . ?
Ir1A C21 C22 C27 -133.6(8) . . . . ?
Ir1A C21 C25 C24 -56.9(7) . . . . ?
Ir1A C21 C25 C30 129.1(9) . . . . ?
Ir1A C22 C23 C24 61.6(5) . . . . ?
Ir1A C22 C23 C28 -119.1(7) . . . . ?
Ir1A C23 C24 C25 69.1(7) . . . . ?
Ir1A C23 C24 C29 -114.1(9) . . . . ?
Ir1A C24 C25 C21 66.9(5) . . . . ?
Ir1A C24 C25 C30 -119.2(7) . . . . ?
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
-4.9098 -3.1092 1.4890 -0.4614 -0.1924 0.8661
-3.7193 7.3719 -4.1873 -0.6475 -0.2678 -0.7135
5.6336 2.0629 -0.8863 0.5755 0.2397 -0.7819
5.4135 -6.6595 3.8705 0.8177 0.3387 0.4654
-1.7331 1.5679 8.7529 -0.3832 0.9236 -0.0090
1.7331 -1.5679 -8.7529 0.3832 -0.9236 0.0090
