#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:48:52 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704080.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_7704080
loop_
_publ_author_name
'Solomatina, Anastasia I.'
'Kuznetsov, Kirill M.'
'Gurzhiy, Vladislav V.'
'Pavlovskiy, Vladimir V.'
'Porsev, Vitaly V.'
'Evarestov, Robert A.'
'Tunik, Sergey P.'
_publ_section_title
;
 Luminescent organic dyes containing a phenanthro[9,10-D]imidazole core
 and [Ir(NC)(NN)]⁺ complexes based on the cyclometalating and
 diimine ligands of this type.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6751
_journal_page_last               6763
_journal_paper_doi               10.1039/d0dt00568a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C52 H33 Ir N5 S2, 2.13(C4 H10 O), 0.75(C H2 Cl2), F6 P'
_chemical_formula_sum            'C61.25 H55.75 Cl1.5 F6 Ir N5 O2.12 P S2'
_chemical_formula_weight         1350.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-10 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   35.6730(5)
_cell_length_b                   33.4826(5)
_cell_length_c                   19.7402(2)
_cell_measurement_reflns_used    60215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0480
_cell_measurement_theta_min      4.4970
_cell_volume                     23578.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -60.00   1.00    3.00    --  -40.38 -38.00  60.00   41
  2  ω   -108.00 -14.00   1.00    3.00    --  -40.38 -38.00 150.00   94
  3  ω   -129.00 -36.00   1.00    3.00    --  -40.38-178.00-120.00   93
  4  ω     29.00 107.00   1.00    9.00    --  113.00 -95.00  30.00   78
  5  ω     60.00 133.00   1.00    9.00    --  113.00 -77.00 150.00   73
  6  ω     62.00 141.00   1.00    9.00    --  113.00 -45.00 150.00   79
  7  ω     97.00 126.00   1.00    9.00    --  113.00  61.00  90.00   29
  8  ω    130.00 176.00   1.00    9.00    --  113.00  61.00  90.00   46
  9  ω    106.00 143.00   1.00    9.00    --  113.00  61.00 120.00   37
 10  ω     91.00 137.00   1.00    9.00    --  113.00 178.00  30.00   46
 11  ω     97.00 123.00   1.00    3.00    --   40.38 178.00 -60.00   26
 12  ω    101.00 162.00   1.00    9.00    --  113.00  45.00-150.00   61
 13  ω     42.00 140.00   1.00    9.00    --  113.00 -45.00   0.00   98
 14  ω     37.00  81.00   1.00    9.00    --  113.00-112.00-180.00   44
 15  ω    -62.00  28.00   1.00    3.00    --  -40.38  38.00 -30.00   90
 16  ω    -39.00   3.00   1.00    3.00    --  -40.38  38.00 120.00   42
 17  ω    -14.00  65.00   1.00    3.00    --   40.38 -38.00 150.00   79
 18  ω     43.00  76.00   1.00    3.00    --   40.38  38.00  60.00   33
 19  ω     25.00  51.00   1.00    3.00    --   40.38  57.00-120.00   26
 20  ω    108.00 177.00   1.00    9.00    --  113.00 112.00 120.00   69
 21  ω     38.00  64.00   1.00    9.00    --  113.00 -95.00 -90.00   26
 22  ω     38.00 103.00   1.00    9.00    --  113.00-112.00   0.00   65
 23  ω    132.00 158.00   1.00    9.00    --  113.00  30.00  90.00   26
 24  ω     89.00 126.00   1.00    9.00    --  113.00  30.00  90.00   37
 25  ω    107.00 168.00   1.00    9.00    --  113.00 -15.00  90.00   61
 26  ω     84.00 109.00   1.00    9.00    --  113.00 -95.00 -90.00   25
 27  ω     88.00 114.00   1.00    9.00    --  113.00-112.00-120.00   26
 28  ω    110.00 136.00   1.00    9.00    --  113.00 178.00 -90.00   26
 29  ω     98.00 137.00   1.00    9.00    --  113.00  45.00  30.00   39
 30  ω     85.00 112.00   1.00    9.00    --  113.00-112.00 150.00   27
 31  ω     89.00 116.00   1.00    9.00    --  113.00  61.00-120.00   27
 32  ω    141.00 167.00   1.00    9.00    --  113.00  61.00-120.00   26
 33  ω     79.00 105.00   1.00    9.00    --  113.00  77.00-120.00   26
 34  ω    107.00 154.00   1.00    9.00    --  113.00 112.00 -30.00   47
 35  ω     88.00 114.00   1.00    9.00    --  113.00-112.00-150.00   26
 36  ω     30.00  87.00   1.00    9.00    --  113.00 -15.00  90.00   57
 37  ω    136.00 161.00   1.00    9.00    --  113.00 112.00 -60.00   25
 38  ω     60.00 129.00   1.00    3.00    --   40.38 178.00-120.00   69
 39  ω     88.00 114.00   1.00    3.00    --   40.38  38.00  90.00   26
 40  ω     41.00  67.00   1.00    3.00    --   40.38  38.00  90.00   26
 41  ω     72.00 112.00   1.00    9.00    --  113.00-112.00 -30.00   40
 42  ω     87.00 113.00   1.00    9.00    --  113.00-112.00  60.00   26
 43  ω    122.00 148.00   1.00    9.00    --  113.00 112.00  90.00   26
 44  ω    130.00 178.00   1.00    9.00    --  113.00  77.00 -30.00   48
 45  ω     60.00  86.00   1.00    9.00    --  113.00 178.00-180.00   26
 46  ω    104.00 130.00   1.00    9.00    --  113.00 112.00 150.00   26
 47  ω     89.00 115.00   1.00    9.00    --  113.00-112.00-120.00   26
 48  ω     63.00 126.00   1.00    9.00    --  113.00 -77.00  30.00   63
 49  ω     98.00 123.00   1.00    9.00    --  113.00-127.00  35.15   25
 50  ω      9.00  35.00   1.00    3.00    --   40.38 -94.00 178.00   26
 51  ω     -3.00  22.00   1.00    3.00    --   36.00  92.00 -27.79   25
 52  ω      0.00  25.00   1.00    3.00    --   40.00  93.00 176.45   25
 53  ω    -93.00 -19.00   1.00    3.00    --  -40.38 -38.00-120.00   74
 54  ω   -114.00 -11.00   1.00    3.00    --  -40.38 -57.00 -30.00  103
 55  ω     12.00  37.00   1.00    3.00    --   48.00  84.00  88.76   25
 56  ω     18.00  43.00   1.00    3.00    --   52.00  80.00 -76.41   25
 57  ω     17.00  42.00   1.00    3.00    --   52.00  81.00 -12.04   25
 58  ω     18.00  43.00   1.00    3.00    --   52.00  80.00-121.18   25
 59  ω     18.00  43.00   1.00    3.00    --   52.00  80.00 172.25   25
 60  ω     22.00  47.00   1.00    3.00    --   56.00  78.00  12.56   25
 61  ω     30.00  56.00   1.00    3.00    --   64.00  77.00  39.10   26
 62  ω     31.00  57.00   1.00    3.00    --   64.00  76.00-119.68   26
 63  ω     91.00 127.00   1.00    3.00    --   64.00  77.00 -61.94   36
 64  ω    117.00 142.00   1.00    3.00    --   64.00  76.00-119.68   25
 65  ω     31.00  56.00   1.00    3.00    --   64.00  77.00 -61.94   25
 66  ω     34.00  60.00   1.00    3.00    --   68.00  77.00  78.84   26
 67  ω     35.00  62.00   1.00    3.00    --   68.00  76.00 -38.23   27
 68  ω     39.00  65.00   1.00    3.00    --   72.00  76.00  96.08   26
 69  ω    101.00 138.00   1.00    3.00    --   72.00  77.00 178.62   37
 70  ω     39.00  65.00   1.00    3.00    --   72.00  75.00 123.85   26
 71  ω     38.00  64.00   1.00    3.00    --   72.00  77.00 178.62   26
 72  ω     39.00  65.00   1.00    3.00    --   72.00  76.00 155.01   26
 73  ω     39.00  66.00   1.00    3.00    --   72.00  76.00  -3.83   27
 74  ω     40.00  65.00   1.00    3.00    --   72.00  72.00 -91.20   25
 75  ω     47.00  73.00   1.00    9.00    --   80.00  72.00 -30.29   26
 76  ω     46.00  72.00   1.00    9.00    --   80.00  77.00   4.64   26
 77  ω     47.00  74.00   1.00    9.00    --   80.00  74.00 -94.10   27
 78  ω     47.00  73.00   1.00    9.00    --   80.00  73.00  38.12   26
 79  ω     49.00  74.00   1.00    9.00    --   80.00  69.00-136.93   25
 80  ω     52.00  78.00   1.00    9.00    --   84.00  71.00-165.95   26
 81  ω     51.00  76.00   1.00    9.00    --   84.00  77.00  99.55   25
 82  ω     52.00  78.00   1.00    9.00    --   84.00  71.00 138.41   26
 83  ω     51.00  78.00   1.00    9.00    --   84.00  77.00 -88.29   27
 84  ω     57.00  82.00   1.00    9.00    --   88.00  68.00  59.66   25
 85  ω     60.00  86.00   1.00    9.00    --   92.00  70.00-125.11   26
 86  ω     58.00  84.00   1.00    9.00    --   92.00  77.00 -72.66   26
 87  ω     59.00  85.00   1.00    9.00    --   92.00  72.00 149.73   26
 88  ω     66.00 119.00   1.00    9.00    --   96.00  59.00-144.90   53
 89  ω     65.00  91.00   1.00    9.00    --   96.00  63.00  84.28   26
 90  ω     62.00  88.00   1.00    9.00    --   96.00  77.00  15.31   26
 91  ω     65.00  90.00   1.00    9.00    --   96.00  63.00 -28.33   25
 92  ω     65.00  93.00   1.00    9.00    --   96.00  67.00 109.11   28
 93  ω     64.00  90.00   1.00    9.00    --   96.00  71.00  -7.20   26
 94  ω     69.00  96.00   1.00    9.00    --  100.00  65.00 -99.88   27
 95  ω     67.00 158.00   1.00    9.00    --  100.00  76.00-153.83   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0240417000
_diffrn_orient_matrix_UB_12      -0.0380180500
_diffrn_orient_matrix_UB_13      -0.0081742500
_diffrn_orient_matrix_UB_21      -0.0320862000
_diffrn_orient_matrix_UB_22      0.0199878000
_diffrn_orient_matrix_UB_23      0.0395886000
_diffrn_orient_matrix_UB_31      -0.0159791000
_diffrn_orient_matrix_UB_32      0.0164898500
_diffrn_orient_matrix_UB_33      -0.0668224500
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            117136
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_min         2.879
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent orange'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             10860
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.012
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.035(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11113
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0610
_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)+(0.1330P)²+143.1760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                10878
_reflns_number_total             11113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00568a2.cif
_cod_data_source_block           Compound_2_2103-7093-7020_sai_ir3
_cod_depositor_comments
'Adding full bibliography for 7704075--7704080.cif.'
_cod_original_cell_volume        23578.1(6)
_cod_original_formula_sum        'C61.25 H55.75 Cl1.50 F6 Ir N5 O2.12 P S2'
_cod_database_code               7704080
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.035(12)
 -0.035(12)
2. 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
3. Restrained distances
 O3-C62
 1.5 with sigma of 0.02
 C62-C62_$1
 2.3 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C57) = Uanis(C60)
Uanis(C63) = Uanis(C62) = Uanis(O3)
5. Others
 Fixed Sof: Cl1(0.75) Cl2(0.75) C61(0.75) H61A(0.75) H61B(0.75) O3(0.125)
 C62(0.25) H62A(0.25) H62B(0.25) C63(0.25) H63A(0.25) H63B(0.25) H63C(0.25)
6.a Everything fixed:
 H62A, H62B, H63A, H63B, H63C
6.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C59(H59A,H59B), C54(H54A,H54B), C55(H55A,H55B), C61(H61A,H61B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49),
  C50(H50)
6.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C53(H53A,H53B,H53C), C56(H56A,H56B,
 H56C)
;
_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 13.064
_oxdiff_exptl_absorpt_empirical_full_min 0.228
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
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 -0.26206(2) -0.57482(2) -1.49501(2) 0.01607(15) Uani 1 1 d . . . . .
S1 S -0.28049(8) -0.45911(8) -1.60572(13) 0.0276(5) Uani 1 1 d . . . . .
S2 S -0.32642(7) -0.65513(8) -1.63681(13) 0.0261(5) Uani 1 1 d . . . . .
N1 N -0.2158(2) -0.5474(2) -1.5347(4) 0.0186(16) Uani 1 1 d . . . . .
N2 N -0.3108(2) -0.6005(3) -1.4585(4) 0.0205(17) Uani 1 1 d . . . . .
N3 N -0.2474(2) -0.5456(3) -1.4019(4) 0.0209(17) Uani 1 1 d . . . . .
N4 N -0.2311(2) -0.6207(2) -1.4384(4) 0.0167(16) Uani 1 1 d . . . . .
N5 N -0.2188(2) -0.6426(3) -1.3339(4) 0.0195(16) Uani 1 1 d . . . . .
C1 C -0.1803(3) -0.5614(3) -1.5297(6) 0.025(2) Uani 1 1 d . . . . .
H1 H -0.176043 -0.585436 -1.507394 0.030 Uiso 1 1 calc R . . . .
C2 C -0.1501(3) -0.5408(4) -1.5569(7) 0.035(3) Uani 1 1 d . . . . .
H2 H -0.125980 -0.550998 -1.553161 0.042 Uiso 1 1 calc R . . . .
C3 C -0.1565(4) -0.5048(4) -1.5898(7) 0.038(3) Uani 1 1 d . . . . .
H3 H -0.136602 -0.490982 -1.609257 0.045 Uiso 1 1 calc R . . . .
C4 C -0.1923(4) -0.4896(4) -1.5935(6) 0.033(3) Uani 1 1 d . . . . .
H4 H -0.196724 -0.465060 -1.613941 0.040 Uiso 1 1 calc R . . . .
C5 C -0.2219(3) -0.5117(3) -1.5661(6) 0.023(2) Uani 1 1 d . . . . .
C6 C -0.2612(3) -0.5016(4) -1.5680(6) 0.024(2) Uani 1 1 d . . . . .
C7 C -0.3252(4) -0.4761(4) -1.5858(5) 0.029(2) Uani 1 1 d . . . . .
C8 C -0.3584(4) -0.4572(4) -1.6024(6) 0.036(3) Uani 1 1 d . . . . .
H8 H -0.358176 -0.433235 -1.626191 0.043 Uiso 1 1 calc R . . . .
C9 C -0.3918(4) -0.4744(5) -1.5832(7) 0.043(3) Uani 1 1 d . . . . .
H9 H -0.414265 -0.462248 -1.595430 0.052 Uiso 1 1 calc R . . . .
C10 C -0.3925(3) -0.5096(4) -1.5459(7) 0.039(3) Uani 1 1 d . . . . .
H10 H -0.415272 -0.520527 -1.532233 0.046 Uiso 1 1 calc R . . . .
C11 C -0.3590(3) -0.5283(4) -1.5292(6) 0.030(2) Uani 1 1 d . . . . .
H11 H -0.359549 -0.551837 -1.504141 0.036 Uiso 1 1 calc R . . . .
C12 C -0.3249(3) -0.5127(3) -1.5491(5) 0.025(2) Uani 1 1 d . . . . .
C13 C -0.2866(3) -0.5272(3) -1.5387(5) 0.0185(19) Uani 1 1 d . . . . .
C14 C -0.3257(3) -0.5939(3) -1.3976(5) 0.023(2) Uani 1 1 d . . . . .
H14 H -0.312052 -0.578895 -1.366457 0.027 Uiso 1 1 calc R . . . .
C15 C -0.3606(3) -0.6084(4) -1.3785(6) 0.029(2) Uani 1 1 d . . . . .
H15 H -0.370661 -0.602749 -1.336048 0.034 Uiso 1 1 calc R . . . .
C16 C -0.3801(3) -0.6318(3) -1.4256(6) 0.029(2) Uani 1 1 d . . . . .
H16 H -0.403735 -0.641767 -1.414751 0.034 Uiso 1 1 calc R . . . .
C17 C -0.3649(3) -0.6400(3) -1.4863(6) 0.026(2) Uani 1 1 d . . . . .
H17 H -0.377699 -0.656060 -1.517102 0.031 Uiso 1 1 calc R . . . .
C18 C -0.3296(3) -0.6244(3) -1.5032(5) 0.0201(18) Uani 1 1 d . . . . .
C19 C -0.3106(3) -0.6271(3) -1.5673(5) 0.0213(19) Uani 1 1 d . . . . .
C20 C -0.2898(3) -0.6365(3) -1.6844(5) 0.024(2) Uani 1 1 d . . . . .
C21 C -0.2827(3) -0.6460(3) -1.7521(6) 0.031(2) Uani 1 1 d . . . . .
H21 H -0.298413 -0.663359 -1.775589 0.037 Uiso 1 1 calc R . . . .
C22 C -0.2516(4) -0.6290(4) -1.7836(6) 0.035(3) Uani 1 1 d . . . . .
H22 H -0.245705 -0.635991 -1.827912 0.042 Uiso 1 1 calc R . . . .
C23 C -0.2288(3) -0.6012(3) -1.7486(6) 0.028(2) Uani 1 1 d . . . . .
H23 H -0.208587 -0.589472 -1.770693 0.033 Uiso 1 1 calc R . . . .
C24 C -0.2364(3) -0.5913(3) -1.6817(6) 0.023(2) Uani 1 1 d . . . . .
H24 H -0.221405 -0.572848 -1.659320 0.027 Uiso 1 1 calc R . . . .
C25 C -0.2668(3) -0.6093(3) -1.6476(5) 0.020(2) Uani 1 1 d . . . . .
C26 C -0.2789(3) -0.6049(3) -1.5779(5) 0.0195(19) Uani 1 1 d . . . . .
C27 C -0.2498(3) -0.5066(3) -1.3928(5) 0.0218(19) Uani 1 1 d . . . . .
H27 H -0.258315 -0.490846 -1.428437 0.026 Uiso 1 1 calc R . . . .
C28 C -0.2401(3) -0.4881(4) -1.3327(7) 0.031(3) Uani 1 1 d . . . . .
H28 H -0.241941 -0.460513 -1.327872 0.037 Uiso 1 1 calc R . . . .
C29 C -0.2277(4) -0.5118(4) -1.2801(6) 0.032(2) Uani 1 1 d . . . . .
H29 H -0.221861 -0.500366 -1.238522 0.039 Uiso 1 1 calc R . . . .
C30 C -0.2239(3) -0.5526(3) -1.2893(6) 0.028(2) Uani 1 1 d . . . . .
H30 H -0.214991 -0.568747 -1.254503 0.033 Uiso 1 1 calc R . . . .
C31 C -0.2336(3) -0.5689(3) -1.3512(6) 0.021(2) Uani 1 1 d . . . . .
C32 C -0.2284(3) -0.6107(3) -1.3724(5) 0.0180(18) Uani 1 1 d . . . . .
C33 C -0.2140(3) -0.6436(3) -1.2611(5) 0.022(2) Uani 1 1 d . . . . .
C34 C -0.1781(3) -0.6451(3) -1.2348(6) 0.028(2) Uani 1 1 d . . . . .
H34 H -0.157258 -0.644147 -1.262995 0.033 Uiso 1 1 calc R . . . .
C35 C -0.1743(4) -0.6480(4) -1.1646(6) 0.037(3) Uani 1 1 d . . . . .
H35 H -0.150482 -0.649533 -1.145559 0.044 Uiso 1 1 calc R . . . .
C36 C -0.2056(4) -0.6487(4) -1.1232(6) 0.037(3) Uani 1 1 d . . . . .
H36 H -0.202676 -0.651247 -1.076595 0.044 Uiso 1 1 calc R . . . .
C37 C -0.2413(3) -0.6457(4) -1.1506(6) 0.031(3) Uani 1 1 d . . . . .
H37 H -0.262202 -0.645204 -1.122378 0.037 Uiso 1 1 calc R . . . .
C38 C -0.2456(3) -0.6435(3) -1.2210(6) 0.025(2) Uani 1 1 d . . . . .
H38 H -0.269380 -0.642024 -1.240316 0.030 Uiso 1 1 calc R . . . .
C39 C -0.2140(3) -0.6750(3) -1.3782(5) 0.019(2) Uani 1 1 d . . . . .
C40 C -0.2067(3) -0.7161(3) -1.3644(5) 0.0185(18) Uani 1 1 d . . . . .
C41 C -0.2036(3) -0.7331(3) -1.2989(5) 0.022(2) Uani 1 1 d . . . . .
H41 H -0.205345 -0.716627 -1.261071 0.026 Uiso 1 1 calc R . . . .
C42 C -0.1980(3) -0.7736(3) -1.2901(6) 0.026(2) Uani 1 1 d . . . . .
H42 H -0.195953 -0.784261 -1.246713 0.031 Uiso 1 1 calc R . . . .
C43 C -0.1954(3) -0.7984(3) -1.3464(6) 0.024(2) Uani 1 1 d . . . . .
H43 H -0.191965 -0.825778 -1.340812 0.029 Uiso 1 1 calc R . . . .
C44 C -0.1980(3) -0.7824(3) -1.4107(6) 0.024(2) Uani 1 1 d . . . . .
H44 H -0.195723 -0.799387 -1.447761 0.029 Uiso 1 1 calc R . . . .
C45 C -0.2039(3) -0.7416(3) -1.4225(5) 0.021(2) Uani 1 1 d . . . . .
C46 C -0.2067(2) -0.7254(3) -1.4909(6) 0.0198(18) Uani 1 1 d . . . . .
C47 C -0.2010(3) -0.7490(3) -1.5487(6) 0.026(2) Uani 1 1 d . . . . .
H47 H -0.196486 -0.776186 -1.543514 0.031 Uiso 1 1 calc R . . . .
C48 C -0.2019(3) -0.7328(4) -1.6132(6) 0.030(2) Uani 1 1 d . . . . .
H48 H -0.198288 -0.749221 -1.650671 0.036 Uiso 1 1 calc R . . . .
C49 C -0.2082(3) -0.6919(4) -1.6221(5) 0.025(2) Uani 1 1 d . . . . .
H49 H -0.208389 -0.680986 -1.665383 0.030 Uiso 1 1 calc R . . . .
C50 C -0.2140(3) -0.6681(3) -1.5664(6) 0.022(2) Uani 1 1 d . . . . .
H50 H -0.217570 -0.640769 -1.572335 0.026 Uiso 1 1 calc R . . . .
C51 C -0.2147(2) -0.6841(3) -1.5011(6) 0.0173(17) Uani 1 1 d . . . . .
C52 C -0.2209(3) -0.6599(3) -1.4421(5) 0.0193(19) Uani 1 1 d . . . . .
O2 O -0.1443(5) -0.4490(6) -1.3295(8) 0.096(5) Uani 1 1 d . . . . .
C57 C -0.1348(7) -0.5004(7) -1.4067(14) 0.089(5) Uani 1 1 d . . . . .
H57A H -0.160813 -0.507240 -1.411032 0.134 Uiso 1 1 calc GR . . . .
H57B H -0.119673 -0.523471 -1.415685 0.134 Uiso 1 1 calc GR . . . .
H57C H -0.128711 -0.479670 -1.438502 0.134 Uiso 1 1 calc GR . . . .
C58 C -0.1274(7) -0.4859(8) -1.3366(14) 0.086(7) Uani 1 1 d . . . . .
H58A H -0.137544 -0.504578 -1.303826 0.103 Uiso 1 1 calc R . . . .
H58B H -0.100576 -0.483663 -1.329041 0.103 Uiso 1 1 calc R . . . .
C59 C -0.1339(9) -0.4268(8) -1.2678(12) 0.091(8) Uani 1 1 d . . . . .
H59A H -0.106832 -0.426419 -1.262952 0.109 Uiso 1 1 calc R . . . .
H59B H -0.142627 -0.399462 -1.271157 0.109 Uiso 1 1 calc R . . . .
C60 C -0.1502(8) -0.4454(7) -1.2112(13) 0.089(5) Uani 1 1 d . . . . .
H60A H -0.145727 -0.473636 -1.213331 0.134 Uiso 1 1 calc GR . . . .
H60B H -0.176679 -0.440426 -1.211083 0.134 Uiso 1 1 calc GR . . . .
H60C H -0.139250 -0.434786 -1.170583 0.134 Uiso 1 1 calc GR . . . .
O1 O -0.1644(2) -0.5536(3) -1.8540(4) 0.0318(17) Uani 1 1 d . . . . .
C53 C -0.1769(5) -0.6079(6) -1.9266(8) 0.056(4) Uani 1 1 d . . . . .
H53A H -0.177038 -0.616336 -1.973112 0.084 Uiso 1 1 calc GR . . . .
H53B H -0.201196 -0.612271 -1.907133 0.084 Uiso 1 1 calc GR . . . .
H53C H -0.158511 -0.622981 -1.901986 0.084 Uiso 1 1 calc GR . . . .
C54 C -0.1676(4) -0.5653(5) -1.9231(6) 0.040(3) Uani 1 1 d . . . . .
H54A H -0.144128 -0.560293 -1.946437 0.048 Uiso 1 1 calc R . . . .
H54B H -0.187054 -0.549713 -1.945059 0.048 Uiso 1 1 calc R . . . .
C55 C -0.1525(4) -0.5132(4) -1.8473(7) 0.040(3) Uani 1 1 d . . . . .
H55A H -0.169075 -0.495813 -1.872840 0.048 Uiso 1 1 calc R . . . .
H55B H -0.127327 -0.510174 -1.865095 0.048 Uiso 1 1 calc R . . . .
C56 C -0.1533(4) -0.5017(4) -1.7731(9) 0.052(4) Uani 1 1 d . . . . .
H56A H -0.142383 -0.475660 -1.767525 0.077 Uiso 1 1 calc GR . . . .
H56B H -0.139134 -0.520809 -1.747326 0.077 Uiso 1 1 calc GR . . . .
H56C H -0.178707 -0.501313 -1.757285 0.077 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.22941(14) -0.41212(16) -1.4801(3) 0.0492(11) Uani 0.75 1 d . . . A 1
Cl2 Cl -0.1764(2) -0.3517(2) -1.4363(4) 0.084(2) Uani 0.75 1 d . . . A 1
C61 C -0.1831(6) -0.4014(8) -1.4553(13) 0.057(6) Uani 0.75 1 d . . . A 1
H61A H -0.176844 -0.417359 -1.415863 0.069 Uiso 0.75 1 calc R . . A 1
H61B H -0.166134 -0.408965 -1.491549 0.069 Uiso 0.75 1 calc R . . A 1
P1 P -0.10722(7) -0.63149(8) -1.41346(14) 0.0251(6) Uani 1 1 d . . . . .
F1 F -0.1340(2) -0.6517(3) -1.4678(4) 0.060(3) Uani 1 1 d . . . . .
F2 F -0.1422(2) -0.6054(2) -1.3883(4) 0.0428(18) Uani 1 1 d . . . . .
F3 F -0.0963(3) -0.5982(3) -1.4676(5) 0.058(3) Uani 1 1 d . . . . .
F4 F -0.0813(3) -0.6109(4) -1.3591(6) 0.070(3) Uani 1 1 d . . . . .
F5 F -0.0729(2) -0.6578(2) -1.4396(4) 0.0434(18) Uani 1 1 d . . . . .
F6 F -0.1187(3) -0.6652(3) -1.3593(5) 0.050(2) Uani 1 1 d . . . . .
O3 O -0.500000 -0.500000 -1.625(3) 0.068(13) Uani 0.25 2 d DS T P B 2
C62 C -0.4879(16) -0.4683(8) -1.676(3) 0.068(13) Uani 0.25 1 d D . . B 2
H62A H -0.471950 -0.482700 -1.706990 0.081 Uiso 0.25 1 d . . . C 2
H62B H -0.510700 -0.462550 -1.700790 0.081 Uiso 0.25 1 d . . . D 2
C63 C -0.4701(19) -0.428(3) -1.669(4) 0.068(13) Uani 0.25 1 d . . . B 2
H63A H -0.458920 -0.426320 -1.625070 0.101 Uiso 0.25 1 d . . . E 2
H63B H -0.487820 -0.408210 -1.676420 0.101 Uiso 0.25 1 d . . . F 2
H63C H -0.450180 -0.426660 -1.702900 0.101 Uiso 0.25 1 d . . . G 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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 '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'
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 176.7(4) . . ?
N1 Ir1 N3 85.8(3) . . ?
N1 Ir1 N4 95.9(3) . . ?
N2 Ir1 N3 95.5(3) . . ?
N2 Ir1 N4 87.4(3) . . ?
N3 Ir1 N4 76.2(3) . . ?
C13 Ir1 N1 80.3(4) . . ?
C13 Ir1 N2 96.5(4) . . ?
C13 Ir1 N3 96.3(4) . . ?
C13 Ir1 N4 172.0(4) . . ?
C26 Ir1 N1 98.9(4) . . ?
C26 Ir1 N2 79.9(4) . . ?
C26 Ir1 N3 175.2(4) . . ?
C26 Ir1 N4 102.3(3) . . ?
C26 Ir1 C13 85.3(4) . . ?
C7 S1 C6 89.9(5) . . ?
C20 S2 C19 89.3(5) . . ?
C1 N1 Ir1 124.9(7) . . ?
C1 N1 C5 118.9(9) . . ?
C5 N1 Ir1 116.1(7) . . ?
C14 N2 Ir1 125.4(7) . . ?
C14 N2 C18 119.0(9) . . ?
C18 N2 Ir1 115.5(7) . . ?
C27 N3 Ir1 123.5(7) . . ?
C27 N3 C31 119.4(9) . . ?
C31 N3 Ir1 117.0(7) . . ?
C32 N4 Ir1 110.6(6) . . ?
C32 N4 C52 105.9(8) . . ?
C52 N4 Ir1 141.2(7) . . ?
C32 N5 C33 127.2(8) . . ?
C32 N5 C39 107.0(8) . . ?
C39 N5 C33 125.9(9) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(10) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.1(11) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(11) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(11) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.3(10) . . ?
N1 C5 C6 111.8(10) . . ?
C4 C5 C6 126.9(11) . . ?
C5 C6 S1 125.8(8) . . ?
C13 C6 S1 115.3(8) . . ?
C13 C6 C5 118.9(10) . . ?
C8 C7 S1 125.6(10) . . ?
C8 C7 C12 121.6(12) . . ?
C12 C7 S1 112.8(9) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(12) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(11) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(12) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.3(11) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C13 111.4(10) . . ?
C11 C12 C7 117.5(10) . . ?
C11 C12 C13 131.1(10) . . ?
C6 C13 Ir1 112.8(7) . . ?
C6 C13 C12 110.5(9) . . ?
C12 C13 Ir1 136.7(8) . . ?
N2 C14 H14 118.5 . . ?
N2 C14 C15 122.9(10) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 H15 121.3 . . ?
C14 C15 C16 117.5(10) . . ?
C16 C15 H15 121.3 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(10) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(10) . . ?
C18 C17 H17 120.1 . . ?
N2 C18 C17 120.4(10) . . ?
N2 C18 C19 111.9(8) . . ?
C17 C18 C19 127.4(10) . . ?
C18 C19 S2 124.7(8) . . ?
C26 C19 S2 115.9(8) . . ?
C26 C19 C18 119.3(9) . . ?
C21 C20 S2 125.0(9) . . ?
C21 C20 C25 122.1(10) . . ?
C25 C20 S2 112.9(8) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(11) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(11) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(11) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(10) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C26 112.2(9) . . ?
C24 C25 C20 118.2(9) . . ?
C24 C25 C26 129.6(10) . . ?
C19 C26 Ir1 113.2(7) . . ?
C19 C26 C25 109.6(9) . . ?
C25 C26 Ir1 137.1(8) . . ?
N3 C27 H27 118.5 . . ?
N3 C27 C28 123.0(10) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 H28 121.1 . . ?
C29 C28 C27 117.9(11) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(11) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.7(10) . . ?
C31 C30 H30 120.6 . . ?
N3 C31 C30 120.9(10) . . ?
N3 C31 C32 112.5(10) . . ?
C30 C31 C32 126.5(10) . . ?
N4 C32 N5 111.2(9) . . ?
N4 C32 C31 120.3(9) . . ?
N5 C32 C31 128.5(9) . . ?
C34 C33 N5 118.9(10) . . ?
C38 C33 N5 118.2(9) . . ?
C38 C33 C34 122.8(10) . . ?
C33 C34 H34 121.1 . . ?
C33 C34 C35 117.9(11) . . ?
C35 C34 H34 121.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(11) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(11) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(11) . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 118.7(11) . . ?
C33 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
N5 C39 C40 130.4(10) . . ?
C52 C39 N5 105.3(9) . . ?
C52 C39 C40 124.1(10) . . ?
C39 C40 C45 115.8(9) . . ?
C41 C40 C39 125.2(10) . . ?
C41 C40 C45 119.0(9) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(10) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(10) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(10) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 118.6 . . ?
C43 C44 C45 122.8(10) . . ?
C45 C44 H44 118.6 . . ?
C40 C45 C46 120.9(9) . . ?
C44 C45 C40 117.3(10) . . ?
C44 C45 C46 121.8(10) . . ?
C47 C46 C45 122.2(9) . . ?
C47 C46 C51 117.4(10) . . ?
C51 C46 C45 120.4(10) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(11) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.1(11) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.5(10) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.1(10) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C52 117.7(10) . . ?
C50 C51 C46 120.0(10) . . ?
C50 C51 C52 122.2(9) . . ?
N4 C52 C39 110.5(9) . . ?
N4 C52 C51 129.0(9) . . ?
C39 C52 C51 120.3(9) . . ?
C58 O2 C59 115(2) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
O2 C58 C57 108(2) . . ?
O2 C58 H58A 110.1 . . ?
O2 C58 H58B 110.1 . . ?
C57 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
O2 C59 H59A 109.8 . . ?
O2 C59 H59B 109.8 . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 O2 109(2) . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 O1 C55 112.0(10) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
O1 C54 C53 109.4(11) . . ?
O1 C54 H54A 109.8 . . ?
O1 C54 H54B 109.8 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
O1 C55 H55A 109.9 . . ?
O1 C55 H55B 109.9 . . ?
O1 C55 C56 109.0(11) . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl1 C61 H61A 109.0 . . ?
Cl1 C61 H61B 109.0 . . ?
Cl2 C61 Cl1 112.8(14) . . ?
Cl2 C61 H61A 109.0 . . ?
Cl2 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
F1 P1 F2 88.5(5) . . ?
F1 P1 F3 89.5(6) . . ?
F1 P1 F5 90.4(5) . . ?
F1 P1 F6 89.8(6) . . ?
F2 P1 F6 88.7(4) . . ?
F3 P1 F2 91.0(4) . . ?
F3 P1 F5 89.0(4) . . ?
F3 P1 F6 179.3(6) . . ?
F4 P1 F1 178.9(6) . . ?
F4 P1 F2 90.3(5) . . ?
F4 P1 F3 90.4(7) . . ?
F4 P1 F5 90.7(5) . . ?
F4 P1 F6 90.2(6) . . ?
F5 P1 F2 178.9(5) . . ?
F5 P1 F6 91.3(4) . . ?
C62 O3 C62 97(3) 2_445 . ?
O3 C62 H62A 103.5 . . ?
O3 C62 H62B 103.3 . . ?
H62A C62 H62B 106.7 . . ?
C63 C62 O3 133(5) . . ?
C63 C62 H62A 105.2 . . ?
C63 C62 H62B 103.2 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 110.0 . . ?
C62 C63 H63C 106.9 . . ?
H63A C63 H63B 112.2 . . ?
H63A C63 H63C 108.3 . . ?
H63B C63 H63C 110.3 . . ?
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 2.043(8) . ?
Ir1 N2 2.069(8) . ?
Ir1 N3 2.147(9) . ?
Ir1 N4 2.199(8) . ?
Ir1 C13 2.014(10) . ?
Ir1 C26 2.014(10) . ?
S1 C6 1.746(12) . ?
S1 C7 1.740(13) . ?
S2 C19 1.756(10) . ?
S2 C20 1.728(11) . ?
N1 C1 1.354(13) . ?
N1 C5 1.365(13) . ?
N2 C14 1.333(13) . ?
N2 C18 1.367(13) . ?
N3 C27 1.320(13) . ?
N3 C31 1.363(14) . ?
N4 C32 1.348(13) . ?
N4 C52 1.362(13) . ?
N5 C32 1.356(13) . ?
N5 C33 1.448(12) . ?
N5 C39 1.403(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(16) . ?
C5 C6 1.445(16) . ?
C6 C13 1.374(15) . ?
C7 C8 1.382(17) . ?
C7 C12 1.424(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.38(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.39(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(17) . ?
C12 C13 1.462(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.346(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(14) . ?
C18 C19 1.440(14) . ?
C19 C26 1.367(15) . ?
C20 C21 1.396(16) . ?
C20 C25 1.422(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.414(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(17) . ?
C24 H24 0.9300 . ?
C24 C25 1.412(15) . ?
C25 C26 1.451(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(18) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(16) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(16) . ?
C31 C32 1.471(15) . ?
C33 C34 1.380(15) . ?
C33 C38 1.380(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.396(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(19) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(19) . ?
C37 H37 0.9300 . ?
C37 C38 1.401(17) . ?
C38 H38 0.9300 . ?
C39 C40 1.426(14) . ?
C39 C52 1.381(15) . ?
C40 C41 1.417(14) . ?
C40 C45 1.434(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(17) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(16) . ?
C44 H44 0.9300 . ?
C44 C45 1.401(15) . ?
C45 C46 1.459(15) . ?
C46 C47 1.403(16) . ?
C46 C51 1.424(13) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(17) . ?
C48 H48 0.9300 . ?
C48 C49 1.399(17) . ?
C49 H49 0.9300 . ?
C49 C50 1.375(16) . ?
C50 H50 0.9300 . ?
C50 C51 1.398(16) . ?
C51 C52 1.436(14) . ?
O2 C58 1.38(3) . ?
O2 C59 1.47(3) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.49(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.40(4) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O1 C54 1.423(16) . ?
O1 C55 1.423(16) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C54 1.47(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.52(2) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Cl1 C61 1.761(18) . ?
Cl2 C61 1.72(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
P1 F1 1.588(9) . ?
P1 F2 1.602(7) . ?
P1 F3 1.593(8) . ?
P1 F4 1.574(10) . ?
P1 F5 1.596(7) . ?
P1 F6 1.607(8) . ?
O3 C62 1.53(3) 2_445 ?
O3 C62 1.53(3) . ?
C62 H62A 0.9595 . ?
C62 H62B 0.9641 . ?
C62 C63 1.49(8) . ?
C63 H63A 0.9569 . ?
C63 H63B 0.9323 . ?
C63 H63C 0.9778 . ?
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 -178.9(9) . . . . ?
Ir1 N1 C5 C4 178.2(9) . . . . ?
Ir1 N1 C5 C6 -3.3(12) . . . . ?
Ir1 N2 C14 C15 172.5(8) . . . . ?
Ir1 N2 C18 C17 -173.5(7) . . . . ?
Ir1 N2 C18 C19 1.1(11) . . . . ?
Ir1 N3 C27 C28 -179.7(9) . . . . ?
Ir1 N3 C31 C30 -179.2(8) . . . . ?
Ir1 N3 C31 C32 4.5(11) . . . . ?
Ir1 N4 C32 N5 163.4(6) . . . . ?
Ir1 N4 C32 C31 -20.0(11) . . . . ?
Ir1 N4 C52 C39 -156.1(8) . . . . ?
Ir1 N4 C52 C51 28.3(17) . . . . ?
S1 C6 C13 Ir1 -179.0(5) . . . . ?
S1 C6 C13 C12 2.3(12) . . . . ?
S1 C7 C8 C9 179.9(10) . . . . ?
S1 C7 C12 C11 178.4(8) . . . . ?
S1 C7 C12 C13 -1.2(12) . . . . ?
S2 C19 C26 Ir1 -178.6(5) . . . . ?
S2 C19 C26 C25 2.1(11) . . . . ?
S2 C20 C21 C22 -179.0(10) . . . . ?
S2 C20 C25 C24 -178.6(7) . . . . ?
S2 C20 C25 C26 2.0(11) . . . . ?
N1 C1 C2 C3 0.4(19) . . . . ?
N1 C5 C6 S1 -178.2(8) . . . . ?
N1 C5 C6 C13 1.1(14) . . . . ?
N2 C14 C15 C16 1.7(17) . . . . ?
N2 C18 C19 S2 179.9(7) . . . . ?
N2 C18 C19 C26 -4.0(13) . . . . ?
N3 C27 C28 C29 -0.3(18) . . . . ?
N3 C31 C32 N4 11.1(14) . . . . ?
N3 C31 C32 N5 -173.0(10) . . . . ?
N5 C33 C34 C35 -176.9(11) . . . . ?
N5 C33 C38 C37 178.0(10) . . . . ?
N5 C39 C40 C41 1.9(17) . . . . ?
N5 C39 C40 C45 179.1(10) . . . . ?
N5 C39 C52 N4 -2.6(11) . . . . ?
N5 C39 C52 C51 173.4(8) . . . . ?
C1 N1 C5 C4 0.6(16) . . . . ?
C1 N1 C5 C6 179.0(9) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 N1 1.3(19) . . . . ?
C3 C4 C5 C6 -176.8(12) . . . . ?
C4 C5 C6 S1 0.2(18) . . . . ?
C4 C5 C6 C13 179.4(12) . . . . ?
C5 N1 C1 C2 -1.4(17) . . . . ?
C5 C6 C13 Ir1 1.6(13) . . . . ?
C5 C6 C13 C12 -177.0(10) . . . . ?
C6 S1 C7 C8 -178.2(11) . . . . ?
C6 S1 C7 C12 2.1(9) . . . . ?
C7 S1 C6 C5 176.7(10) . . . . ?
C7 S1 C6 C13 -2.6(9) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C7 C12 C13 Ir1 -178.9(8) . . . . ?
C7 C12 C13 C6 -0.7(13) . . . . ?
C8 C7 C12 C11 -1.3(16) . . . . ?
C8 C7 C12 C13 179.1(10) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C7 1.6(17) . . . . ?
C10 C11 C12 C13 -178.9(12) . . . . ?
C11 C12 C13 Ir1 1.6(19) . . . . ?
C11 C12 C13 C6 179.8(12) . . . . ?
C12 C7 C8 C9 -0.4(18) . . . . ?
C14 N2 C18 C17 3.1(14) . . . . ?
C14 N2 C18 C19 177.6(9) . . . . ?
C14 C15 C16 C17 0.8(17) . . . . ?
C15 C16 C17 C18 -1.3(17) . . . . ?
C16 C17 C18 N2 -0.6(15) . . . . ?
C16 C17 C18 C19 -174.2(10) . . . . ?
C17 C18 C19 S2 -6.1(15) . . . . ?
C17 C18 C19 C26 170.0(10) . . . . ?
C18 N2 C14 C15 -3.6(16) . . . . ?
C18 C19 C26 Ir1 5.0(12) . . . . ?
C18 C19 C26 C25 -174.4(9) . . . . ?
C19 S2 C20 C21 179.7(10) . . . . ?
C19 S2 C20 C25 -0.7(8) . . . . ?
C20 S2 C19 C18 175.4(9) . . . . ?
C20 S2 C19 C26 -0.8(9) . . . . ?
C20 C21 C22 C23 -3.0(19) . . . . ?
C20 C25 C26 Ir1 178.3(8) . . . . ?
C20 C25 C26 C19 -2.5(12) . . . . ?
C21 C20 C25 C24 1.0(15) . . . . ?
C21 C20 C25 C26 -178.4(10) . . . . ?
C21 C22 C23 C24 2.0(19) . . . . ?
C22 C23 C24 C25 0.6(16) . . . . ?
C23 C24 C25 C20 -2.1(14) . . . . ?
C23 C24 C25 C26 177.2(10) . . . . ?
C24 C25 C26 Ir1 -1.0(17) . . . . ?
C24 C25 C26 C19 178.1(10) . . . . ?
C25 C20 C21 C22 1.5(17) . . . . ?
C27 N3 C31 C30 3.5(16) . . . . ?
C27 N3 C31 C32 -172.7(9) . . . . ?
C27 C28 C29 C30 2.4(19) . . . . ?
C28 C29 C30 C31 -1.5(19) . . . . ?
C29 C30 C31 N3 -1.5(18) . . . . ?
C29 C30 C31 C32 174.2(11) . . . . ?
C30 C31 C32 N4 -164.9(11) . . . . ?
C30 C31 C32 N5 11.0(18) . . . . ?
C31 N3 C27 C28 -2.6(17) . . . . ?
C32 N4 C52 C39 3.6(11) . . . . ?
C32 N4 C52 C51 -172.0(10) . . . . ?
C32 N5 C33 C34 -105.1(12) . . . . ?
C32 N5 C33 C38 75.7(13) . . . . ?
C32 N5 C39 C40 -174.7(10) . . . . ?
C32 N5 C39 C52 0.6(11) . . . . ?
C33 N5 C32 N4 -178.7(9) . . . . ?
C33 N5 C32 C31 5.0(17) . . . . ?
C33 N5 C39 C40 5.5(17) . . . . ?
C33 N5 C39 C52 -179.1(9) . . . . ?
C33 C34 C35 C36 -1.1(19) . . . . ?
C34 C33 C38 C37 -1.2(17) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C36 C37 C38 C33 -1.3(19) . . . . ?
C38 C33 C34 C35 2.3(17) . . . . ?
C39 N5 C32 N4 1.6(11) . . . . ?
C39 N5 C32 C31 -174.7(10) . . . . ?
C39 N5 C33 C34 74.6(13) . . . . ?
C39 N5 C33 C38 -104.7(12) . . . . ?
C39 C40 C41 C42 177.2(10) . . . . ?
C39 C40 C45 C44 -177.8(9) . . . . ?
C39 C40 C45 C46 2.9(13) . . . . ?
C40 C39 C52 N4 173.1(9) . . . . ?
C40 C39 C52 C51 -10.8(15) . . . . ?
C40 C41 C42 C43 -0.2(15) . . . . ?
C40 C45 C46 C47 174.5(9) . . . . ?
C40 C45 C46 C51 -4.0(13) . . . . ?
C41 C40 C45 C44 -0.4(13) . . . . ?
C41 C40 C45 C46 -179.7(9) . . . . ?
C41 C42 C43 C44 0.8(15) . . . . ?
C42 C43 C44 C45 -1.2(15) . . . . ?
C43 C44 C45 C40 1.0(14) . . . . ?
C43 C44 C45 C46 -179.7(9) . . . . ?
C44 C45 C46 C47 -4.7(14) . . . . ?
C44 C45 C46 C51 176.7(9) . . . . ?
C45 C40 C41 C42 0.0(15) . . . . ?
C45 C46 C47 C48 -176.7(10) . . . . ?
C45 C46 C51 C50 174.3(9) . . . . ?
C45 C46 C51 C52 -2.0(12) . . . . ?
C46 C47 C48 C49 0.8(16) . . . . ?
C46 C51 C52 N4 -175.6(9) . . . . ?
C46 C51 C52 C39 9.2(13) . . . . ?
C47 C46 C51 C50 -4.3(13) . . . . ?
C47 C46 C51 C52 179.4(8) . . . . ?
C47 C48 C49 C50 -1.0(17) . . . . ?
C48 C49 C50 C51 -1.5(16) . . . . ?
C49 C50 C51 C46 4.2(15) . . . . ?
C49 C50 C51 C52 -179.6(10) . . . . ?
C50 C51 C52 N4 8.2(16) . . . . ?
C50 C51 C52 C39 -167.0(9) . . . . ?
C51 C46 C47 C48 1.9(14) . . . . ?
C52 N4 C32 N5 -3.2(11) . . . . ?
C52 N4 C32 C31 173.4(9) . . . . ?
C52 C39 C40 C41 -172.7(10) . . . . ?
C52 C39 C40 C45 4.5(14) . . . . ?
C58 O2 C59 C60 -71(3) . . . . ?
C59 O2 C58 C57 -169(2) . . . . ?
C54 O1 C55 C56 174.7(11) . . . . ?
C55 O1 C54 C53 175.4(11) . . . . ?
C62 O3 C62 C63 -176(9) 2_445 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.035(12)
2 -0.035(12)
