#------------------------------------------------------------------------------
#$Date: 2023-07-05 01:59:59 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713365.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_7713365
loop_
_publ_author_name
'Gitlina, Anastasia Yu'
'Khistiaeva, Viktoria'
'Melnikov, Alexey'
'Ivonina, Mariia'
'Sizov, Vladimir'
'Spiridonova, Dar'ya'
'Makarova, Anna'
'Vyalikh, Denis'
'Grachova, Elena'
_publ_section_title
;
 Organometallic Ir(III) complexes: post-synthetic modification,
 photophysical properties and binuclear complex construction.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8986
_journal_page_last               8997
_journal_paper_doi               10.1039/d3dt00901g
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         '2(C46 H34 Ir N8), F6 P'
_chemical_formula_sum            'C92 H68 F6 Ir2 N16 P'
_chemical_formula_weight         1926.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-06 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.9654(2)
_cell_length_b                   33.9313(2)
_cell_length_c                   15.77980(10)
_cell_measurement_reflns_used    85090
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.9040
_cell_measurement_theta_min      1.6730
_cell_volume                     22844.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -18.00   0.50    0.31    --  -38.82  28.00  20.00   50
  2  ω   -101.00 -63.00   0.50    0.31    --  -38.82 -28.00-141.00   76
  3  ω    -10.00  27.00   0.50    0.31    --  -38.82  28.00  20.00   74
  4  ω     66.00  91.00   0.50    0.31    --   38.82  28.00  20.00   50
  5  ω    100.00 125.00   0.50    1.23    --  107.00  28.00  20.00   50
  6  ω     41.00 119.00   0.50    1.23    --  107.00 -28.00-141.00  156
  7  ω   -104.00 -65.00   0.50    0.31    --  -38.82 -43.00  30.00   78
  8  ω   -101.00 -23.00   0.50    0.31    --  -38.82 -43.00 120.00  156
  9  ω    -58.00 -22.00   0.50    0.31    --  -38.82 -43.00  30.00   72
 10  ω     51.00 103.00   0.50    0.31    --   38.82  32.00-150.00  104
 11  ω     18.00  43.00   0.50    0.31    --   38.82  65.00 150.00   50
 12  ω    -14.00  59.00   0.50    0.31    --   38.82 -54.00  90.00  146
 13  ω     20.00 100.00   0.50    0.31    --   38.82  54.00 -30.00  160
 14  ω     26.00  51.00   0.50    0.31    --   38.82 -28.00-141.00   50
 15  ω     -7.00  60.00   0.50    0.31    --   38.82 -77.00  60.00  134
 16  ω     54.00  79.00   0.50    0.31    --   38.82  65.00 150.00   50
 17  ω    -27.00  17.00   0.50    0.31    --   38.82 -28.00-141.00   88
 18  ω     34.00  78.00   0.50    0.31    --   38.82  32.00 120.00   88
 19  ω     88.00 116.00   0.50    1.23    --  107.00 -61.00 120.00   56
 20  ω     42.00  75.00   0.50    1.23    --  107.00 -61.00 120.00   66
 21  ω     71.00  98.00   0.50    1.23    --  107.00-111.00 120.00   54
 22  ω     47.00 128.00   0.50    1.23    --  107.00 -77.00  30.00  162
 23  ω     38.00 111.00   0.50    1.23    --  107.00-111.00-120.00  146
 24  ω     93.00 139.00   0.50    1.23    --  107.00  30.00 -90.00   92
 25  ω     85.00 157.00   0.50    1.23    --  107.00  15.00  90.00  144
 26  ω    100.00 126.00   0.50    1.23    --  107.00 111.00  60.00   52
 27  ω     52.00 113.00   0.50    1.23    --  107.00 -86.00 120.00  122
 28  ω     39.00 103.00   0.50    1.23    --  107.00 -30.00  30.00  128
 29  ω     93.00 156.00   0.50    1.23    --  107.00  30.00  30.00  126
 30  ω     96.00 121.00   0.50    1.23    --  107.00  45.00-180.00   50
 31  ω     43.00 125.00   0.50    1.23    --  107.00 -45.00 -90.00  164
 32  ω     42.00 127.00   0.50    1.23    --  107.00 -69.00 -90.00  170
 33  ω     83.00 109.00   0.50    0.31    --   38.82  28.00  20.00   52
 34  ω    -57.00   0.00   0.50    0.31    --  -38.82  21.00-180.00  114
 35  ω     12.00  41.00   0.50    0.31    --   38.82  77.00-180.00   58
 36  ω     52.00  78.00   0.50    0.31    --   38.82  77.00  90.00   52
 37  ω     34.00  59.00   0.50    0.31    --   38.82 -54.00-150.00   50
 38  ω    -25.00  12.00   0.50    0.31    --   38.82 -32.00 150.00   74
 39  ω     17.00  43.00   0.50    0.31    --   38.82  77.00  90.00   52
 40  ω      5.00  47.00   0.50    0.31    --   38.82 -32.00  90.00   84
 41  ω     19.00  47.00   0.50    0.31    --   38.82  77.00 150.00   56
 42  ω     83.00 108.00   0.50    0.31    --   38.82  32.00 -90.00   50
 43  ω     18.00  65.00   0.50    0.31    --   38.82  77.00 120.00   94
 44  ω    -25.00   1.00   0.50    0.31    --   38.82 -54.00-150.00   52
 45  ω     32.00  58.00   0.50    0.31    --   38.82  32.00 -90.00   52
 46  ω     25.00  51.00   0.50    0.31    --   38.82 -32.00 150.00   52
 47  ω     18.00  52.00   0.50    0.31    --   38.82  65.00  90.00   68
 48  ω     38.00  64.00   0.50    0.31    --   38.82  65.00-120.00   52
 49  ω     47.00  96.00   0.50    1.23    --  107.00 -61.00-150.00   98
 50  ω    120.00 146.00   0.50    1.23    --  107.00  80.00 100.54   52
 51  ω    126.00 152.00   0.50    1.23    --  107.00  77.00  60.00   52
 52  ω     80.00 105.00   0.50    1.23    --  107.00  80.00 100.54   50
 53  ω     85.00 115.00   0.50    1.23    --  107.00  61.00  90.00   60
 54  ω     81.00 117.00   0.50    1.23    --  107.00  77.00  60.00   72
 55  ω     80.00 106.00   0.50    1.23    --  107.00  77.00-180.00   52
 56  ω     92.00 118.00   0.50    1.23    --  107.00  45.00 120.00   52
 57  ω     88.00 146.00   0.50    1.23    --  107.00  53.00 150.00  116
 58  ω     81.00 107.00   0.50    1.23    --  107.00  77.00  90.00   52
 59  ω     80.00 105.00   0.50    1.23    --  107.00  77.00  30.00   50
 60  ω     80.00 106.00   0.50    1.23    --  107.00  79.00  85.01   52
 61  ω     80.00 105.00   0.50    1.23    --  107.00  77.00 150.00   50
 62  ω     83.00 149.00   0.50    1.23    --  107.00  69.00 120.00  132
 63  ω     85.00 111.00   0.50    1.23    --  107.00  69.00  60.00   52
 64  ω    121.00 147.00   0.50    1.23    --  107.00  53.00  60.00   52
 65  ω     90.00 125.00   0.50    1.23    --  107.00  45.00  60.00   70
 66  ω     87.00 112.00   0.50    1.23    --  107.00  53.00  60.00   50
 67  ω     83.00 109.00   0.50    1.23    --  107.00  69.00 150.00   52
 68  ω     87.00 128.00   0.50    1.23    --  107.00  53.00-180.00   82
 69  ω    132.00 157.00   0.50    1.23    --  107.00  53.00  90.00   50
 70  ω    122.00 150.00   0.50    1.23    --  107.00  69.00-150.00   56
 71  ω     87.00 112.00   0.50    1.23    --  107.00  53.00  90.00   50
 72  ω    129.00 157.00   0.50    1.23    --  107.00  37.00   0.00   56
 73  ω     87.00 113.00   0.50    1.23    --  107.00  61.00 150.00   52
 74  ω     85.00 124.00   0.50    1.23    --  107.00  62.00-177.09   78
 75  ω     84.00 110.00   0.50    1.23    --  107.00  69.00-180.00   52
 76  ω     86.00 112.00   0.50    1.23    --  107.00  61.00-180.00   52
 77  ω     75.00 121.00   0.50    1.23    --  107.00 -37.00  90.00   92
 78  ω     80.00 106.00   0.50    1.23    --  107.00  77.00 120.00   52
 79  ω    132.00 157.00   0.50    1.23    --  107.00  30.00 -90.00   50
 80  ω    127.00 153.00   0.50    1.23    --  107.00  77.00-180.00   52
 81  ω     88.00 120.00   0.50    1.23    --  107.00  53.00 120.00   64
 82  ω     87.00 113.00   0.50    1.23    --  107.00  52.00 146.33   52
 83  ω     89.00 115.00   0.50    1.23    --  107.00  61.00  60.00   52
 84  ω     88.00 122.00   0.50    1.23    --  107.00  61.00 120.00   68
 85  ω    130.00 155.00   0.50    1.23    --  107.00  69.00  90.00   50
 86  ω     83.00 108.00   0.50    1.23    --  107.00  69.00  90.00   50
 87  ω    127.00 144.00   0.50    1.23    --  107.00 101.00-149.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0517337000
_diffrn_orient_matrix_UB_12      -0.0086481000
_diffrn_orient_matrix_UB_13      0.0319539000
_diffrn_orient_matrix_UB_21      0.0816923000
_diffrn_orient_matrix_UB_22      0.0146628000
_diffrn_orient_matrix_UB_23      -0.0127262000
_diffrn_orient_matrix_UB_31      -0.0177646000
_diffrn_orient_matrix_UB_32      0.0420839000
_diffrn_orient_matrix_UB_33      0.0110064000
_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  0.0495
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            119978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_min         2.071
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       prism
_exptl_crystal_F_000             7640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
The unit cell of C92H68F6Ir2N16P contains disordered molecules of solvent have been treated as a diffuse contribution to the overall scattering without specific atom positions by PLATON/SQUEEZE.                         

N: Total Potential Solvent Accessible Void Vol  (SOLV-Map Value) ...  9726 Ang^3
N: Electron Count Voids / Cell =   2913

2913e approximately correspond to 6 C3H6O + 4.1 C5H12 per f.u.
;
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         21648
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0344
_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)+(0.0557P)²+62.8045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20542
_reflns_number_total             21648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00901g3.cif
_cod_data_source_block           12309_vk281_sq
_cod_database_code               7713365
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C92 H68 F6 Ir2 N16 P'
_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   0.635
_shelx_estimated_absorpt_t_min   0.435
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 P1-F9
 1.5 with sigma of 0.02
 P1-F10
 1.7 with sigma of 0.02
 P1-F11
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F10) = Uanis(F3)
Uanis(F8) = Uanis(F5)
4. Others
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C25'(H25C,H25D)
5.b Aromatic/amide H refined with riding coordinates:
 C4'(H4'), C4(H4), C5(H5), C5'(H5'), C6'(H6'), C6(H6), C7'(H7'), C7(H7),
 C10'(H10'), C10(H10), C11(H11), C11'(H11'), C13'(H13'), C13(H13), C15(H15),
 C15'(H15'), C16(H16), C16'(H16'), C18(H18), C18'(H18'), C19'(H19'), C19(H19),
 C24'(H24'), C24(H24), C27(H27), C27'(H27'), C28(H28), C28'(H28'), C29'(H29'),
 C29(H29), C30'(H30'), C30(H30), C33'(H33'), C33(H33), C34'(H34'), C34(H34),
 C35(H35), C35'(H35'), C36'(H36'), C36(H36), C39'(H39'), C39(H39), C40'(H40'),
 C40(H40), C41'(H41'), C41(H41), C42(H42), C42'(H42'), C45'(H45'), C45(H45),
 C46(H46), C46'(H46'), C47'(H47'), C47(H47), C48(H48), C48'(H48'), C51(H51),
 C51'(H51'), C52(H52), C52'(H52'), C53(H53), C53'(H53'), C54(H54), C54'(H54')
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.690
_oxdiff_exptl_absorpt_empirical_full_min 0.627
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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 0.51300(2) 0.30063(2) 0.28402(2) 0.02485(5) Uani 1 1 d . . . . .
Ir1' Ir 0.34276(2) 0.55874(2) 0.40856(2) 0.02783(5) Uani 1 1 d . . . . .
N2 N 0.49681(6) 0.36016(7) 0.27391(15) 0.0269(5) Uani 1 1 d . . . . .
N2' N 0.36352(6) 0.50127(8) 0.41777(16) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.51638(6) 0.31524(8) 0.15388(15) 0.0272(5) Uani 1 1 d . . . . .
N3' N 0.34773(6) 0.54655(8) 0.54175(16) 0.0285(5) Uani 1 1 d . . . . .
N21 N 0.43699(7) 0.53653(8) 0.63912(17) 0.0339(6) Uani 1 1 d . . . . .
N21' N 0.43009(11) 0.33304(10) 0.0532(2) 0.0579(10) Uani 1 1 d . . . . .
N22 N 0.43104(7) 0.54549(8) 0.71662(17) 0.0347(6) Uani 1 1 d . . . . .
N22' N 0.44041(11) 0.32407(11) -0.0194(2) 0.0622(11) Uani 1 1 d . . . . .
N23 N 0.43792(7) 0.51331(9) 0.76596(17) 0.0351(6) Uani 1 1 d . . . . .
N23' N 0.44538(9) 0.35799(10) -0.0588(2) 0.0469(8) Uani 1 1 d . . . . .
N31 N 0.39794(8) 0.46013(9) 0.8359(2) 0.0445(7) Uani 1 1 d . . . . .
N31' N 0.44193(10) 0.36146(13) -0.2919(2) 0.0623(10) Uani 1 1 d . . . . .
N32 N 0.55889(6) 0.31704(7) 0.31030(15) 0.0275(5) Uani 1 1 d . . . . .
N32' N 0.29693(6) 0.54065(8) 0.40245(18) 0.0328(6) Uani 1 1 d . . . . .
N44' N 0.38707(6) 0.58006(8) 0.40172(17) 0.0291(5) Uani 1 1 d . . . . .
N44 N 0.46780(6) 0.27947(7) 0.26732(16) 0.0281(5) Uani 1 1 d . . . . .
C1 C 0.47397(9) 0.28670(9) 0.4181(2) 0.0340(7) Uani 1 1 d . . . . .
C4' C 0.33842(7) 0.57103(10) 0.6028(2) 0.0323(7) Uani 1 1 d . . . . .
H4' H 0.330393 0.596307 0.586144 0.039 Uiso 1 1 calc R U . . .
C4 C 0.52466(8) 0.29054(10) 0.09360(19) 0.0303(6) Uani 1 1 d . . . . .
H4 H 0.527741 0.263473 0.107528 0.036 Uiso 1 1 calc R U . . .
C5 C 0.52886(9) 0.30293(10) 0.0125(2) 0.0359(7) Uani 1 1 d . . . . .
H5 H 0.534058 0.284608 -0.029159 0.043 Uiso 1 1 calc R U . . .
C5' C 0.34024(8) 0.56048(11) 0.6873(2) 0.0363(7) Uani 1 1 d . . . . .
H5' H 0.333577 0.578223 0.728140 0.044 Uiso 1 1 calc R U . . .
C6' C 0.35185(8) 0.52379(11) 0.7123(2) 0.0381(7) Uani 1 1 d . . . . .
H6' H 0.353126 0.515885 0.770337 0.046 Uiso 1 1 calc R U . . .
C6 C 0.52534(9) 0.34256(10) -0.0072(2) 0.0387(8) Uani 1 1 d . . . . .
H6 H 0.529088 0.351962 -0.061766 0.046 Uiso 1 1 calc R U . . .
C7' C 0.36159(8) 0.49870(11) 0.6514(2) 0.0379(7) Uani 1 1 d . . . . .
H7' H 0.369785 0.473428 0.667529 0.045 Uiso 1 1 calc R U . . .
C7 C 0.51633(9) 0.36838(10) 0.05334(19) 0.0346(7) Uani 1 1 d . . . . .
H7 H 0.513440 0.395588 0.040531 0.042 Uiso 1 1 calc R U . . .
C8' C 0.35933(7) 0.51066(10) 0.5669(2) 0.0318(7) Uani 1 1 d . . . . .
C8 C 0.51156(8) 0.35379(9) 0.13334(19) 0.0286(6) Uani 1 1 d . . . . .
C9' C 0.36894(7) 0.48560(10) 0.4974(2) 0.0315(6) Uani 1 1 d . . . . .
C9 C 0.50123(7) 0.37923(9) 0.20069(18) 0.0274(6) Uani 1 1 d . . . . .
C10' C 0.38277(8) 0.44891(10) 0.5093(2) 0.0353(7) Uani 1 1 d . . . . .
H10' H 0.385947 0.437664 0.564793 0.042 Uiso 1 1 calc R U . . .
C10 C 0.49647(8) 0.41944(9) 0.19458(19) 0.0308(6) Uani 1 1 d . . . . .
H10 H 0.499144 0.432710 0.142928 0.037 Uiso 1 1 calc R U . . .
C11 C 0.48782(8) 0.44058(9) 0.2633(2) 0.0318(7) Uani 1 1 d . . . . .
H11 H 0.485097 0.468331 0.259331 0.038 Uiso 1 1 calc R U . . .
C11' C 0.39197(8) 0.42855(11) 0.4404(2) 0.0365(7) Uani 1 1 d . . . . .
H11' H 0.401264 0.403220 0.448530 0.044 Uiso 1 1 calc R U . . .
C12' C 0.38759(8) 0.44524(10) 0.3593(2) 0.0327(7) Uani 1 1 d . . . . .
C12 C 0.48313(7) 0.42077(9) 0.33869(19) 0.0276(6) Uani 1 1 d . . . . .
C13' C 0.37239(7) 0.48143(9) 0.3516(2) 0.0295(6) Uani 1 1 d . . . . .
H13' H 0.368084 0.492650 0.296326 0.035 Uiso 1 1 calc R U . . .
C13 C 0.48745(7) 0.38044(9) 0.33884(18) 0.0278(6) Uani 1 1 d . . . . .
H13 H 0.483499 0.366209 0.388309 0.033 Uiso 1 1 calc R U . . .
C14 C 0.47421(8) 0.44131(9) 0.41543(19) 0.0282(6) Uani 1 1 d . . . . .
C14' C 0.39800(8) 0.42634(10) 0.2824(2) 0.0334(7) Uani 1 1 d . . . . .
C15 C 0.46352(8) 0.47996(9) 0.4119(2) 0.0309(6) Uani 1 1 d . . . . .
H15 H 0.462069 0.493902 0.359356 0.037 Uiso 1 1 calc R U . . .
C15' C 0.40049(10) 0.38561(10) 0.2760(2) 0.0409(8) Uani 1 1 d . . . . .
H15' H 0.395487 0.369355 0.321497 0.049 Uiso 1 1 calc R U . . .
C16 C 0.45490(8) 0.49858(9) 0.4843(2) 0.0316(7) Uani 1 1 d . . . . .
H16 H 0.447413 0.524941 0.480328 0.038 Uiso 1 1 calc R U . . .
C16' C 0.41018(10) 0.36856(11) 0.2039(2) 0.0435(9) Uani 1 1 d . . . . .
H16' H 0.411568 0.340681 0.200398 0.052 Uiso 1 1 calc R U . . .
C17' C 0.41793(9) 0.39157(10) 0.1366(2) 0.0371(7) Uani 1 1 d . . . . .
C17 C 0.45712(8) 0.47904(9) 0.56240(19) 0.0304(6) Uani 1 1 d . . . . .
C18 C 0.46830(8) 0.44068(9) 0.5667(2) 0.0331(7) Uani 1 1 d . . . . .
H18 H 0.470229 0.427077 0.619665 0.040 Uiso 1 1 calc R U . . .
C18' C 0.41598(9) 0.43235(10) 0.1440(2) 0.0377(7) Uani 1 1 d . . . . .
H18' H 0.421495 0.448556 0.098967 0.045 Uiso 1 1 calc R U . . .
C19' C 0.40619(8) 0.44975(10) 0.2155(2) 0.0359(7) Uani 1 1 d . . . . .
H19' H 0.405014 0.477649 0.219193 0.043 Uiso 1 1 calc R U . . .
C19 C 0.47671(8) 0.42184(9) 0.4947(2) 0.0320(7) Uani 1 1 d . . . . .
H19 H 0.484248 0.395510 0.498921 0.038 Uiso 1 1 calc R U . . .
C20 C 0.44767(8) 0.49838(10) 0.6389(2) 0.0312(6) Uani 1 1 d . . . . .
C20' C 0.42848(10) 0.37296(11) 0.0605(2) 0.0419(8) Uani 1 1 d . . . . .
C24' C 0.43803(9) 0.38928(11) -0.0114(2) 0.0427(8) Uani 1 1 d . . . . .
H24' H 0.439233 0.416451 -0.025180 0.051 Uiso 1 1 calc R U . . .
C24 C 0.44806(8) 0.48362(10) 0.7201(2) 0.0355(7) Uani 1 1 d . . . . .
H24 H 0.454185 0.457965 0.739615 0.043 Uiso 1 1 calc R U . . .
C25 C 0.43475(9) 0.51441(11) 0.8570(2) 0.0396(8) Uani 1 1 d . . . . .
H25A H 0.432920 0.542225 0.874658 0.047 Uiso 1 1 calc R U . . .
H25B H 0.454064 0.503503 0.888886 0.047 Uiso 1 1 calc R U . . .
C25' C 0.45676(11) 0.35722(14) -0.1425(2) 0.0532(10) Uani 1 1 d . . . . .
H25C H 0.470349 0.333822 -0.145493 0.064 Uiso 1 1 calc R U . . .
H25D H 0.469841 0.380893 -0.148043 0.064 Uiso 1 1 calc R U . . .
C26 C 0.40705(9) 0.49188(11) 0.8815(2) 0.0376(7) Uani 1 1 d . . . . .
C26' C 0.43144(11) 0.35607(12) -0.2162(2) 0.0479(9) Uani 1 1 d . . . . .
C27 C 0.39228(11) 0.50437(14) 0.9506(2) 0.0519(10) Uani 1 1 d . . . . .
H27 H 0.399486 0.527197 0.981854 0.062 Uiso 1 1 calc R U . . .
C27' C 0.40037(12) 0.34893(13) -0.2077(3) 0.0572(11) Uani 1 1 d . . . . .
H27' H 0.393728 0.345065 -0.153018 0.069 Uiso 1 1 calc R U . . .
C28 C 0.36708(12) 0.48335(15) 0.9735(3) 0.0620(12) Uani 1 1 d . . . . .
H28 H 0.356946 0.491284 1.021087 0.074 Uiso 1 1 calc R U . . .
C28' C 0.37899(14) 0.34752(15) -0.2809(3) 0.0702(13) Uani 1 1 d . . . . .
H28' H 0.357396 0.342854 -0.277016 0.084 Uiso 1 1 calc R U . . .
C29' C 0.38964(14) 0.35302(14) -0.3594(3) 0.0660(13) Uani 1 1 d . . . . .
H29' H 0.375602 0.352176 -0.410571 0.079 Uiso 1 1 calc R U . . .
C29 C 0.35684(13) 0.45077(15) 0.9265(3) 0.0636(12) Uani 1 1 d . . . . .
H29 H 0.339336 0.435920 0.939984 0.076 Uiso 1 1 calc R U . . .
C30' C 0.42065(14) 0.35965(15) -0.3613(3) 0.0671(14) Uani 1 1 d . . . . .
H30' H 0.427828 0.363260 -0.415462 0.081 Uiso 1 1 calc R U . . .
C30 C 0.37315(12) 0.44021(12) 0.8580(3) 0.0546(10) Uani 1 1 d . . . . .
H30 H 0.366250 0.417668 0.825341 0.066 Uiso 1 1 calc R U . . .
C33' C 0.28782(8) 0.50292(11) 0.3982(2) 0.0399(8) Uani 1 1 d . . . . .
H33' H 0.303397 0.482942 0.400980 0.048 Uiso 1 1 calc R U . . .
C33 C 0.56986(8) 0.35423(9) 0.31376(19) 0.0318(7) Uani 1 1 d . . . . .
H33 H 0.555256 0.375205 0.303582 0.038 Uiso 1 1 calc R U . . .
C34' C 0.25691(9) 0.49195(13) 0.3901(3) 0.0497(9) Uani 1 1 d . . . . .
H34' H 0.251140 0.464913 0.387566 0.060 Uiso 1 1 calc R U . . .
C34 C 0.60090(9) 0.36335(10) 0.3311(2) 0.0376(7) Uani 1 1 d . . . . .
H34 H 0.607695 0.389986 0.330604 0.045 Uiso 1 1 calc R U . . .
C35 C 0.62260(9) 0.33279(11) 0.3498(2) 0.0426(8) Uani 1 1 d . . . . .
H35 H 0.644272 0.338325 0.363786 0.051 Uiso 1 1 calc R U . . .
C35' C 0.23411(9) 0.52143(14) 0.3856(3) 0.0526(10) Uani 1 1 d . . . . .
H35' H 0.212464 0.514872 0.379472 0.063 Uiso 1 1 calc R U . . .
C36' C 0.24367(9) 0.56036(13) 0.3903(3) 0.0498(10) Uani 1 1 d . . . . .
H36' H 0.228415 0.580733 0.387275 0.060 Uiso 1 1 calc R U . . .
C36 C 0.61170(9) 0.29431(11) 0.3473(2) 0.0412(8) Uani 1 1 d . . . . .
H36 H 0.625949 0.273147 0.360252 0.049 Uiso 1 1 calc R U . . .
C37' C 0.27520(8) 0.57004(11) 0.3992(2) 0.0387(8) Uani 1 1 d . . . . .
C37 C 0.58020(8) 0.28667(10) 0.3262(2) 0.0329(7) Uani 1 1 d . . . . .
C38 C 0.56581(8) 0.24738(9) 0.3157(2) 0.0322(7) Uani 1 1 d . . . . .
C38' C 0.28851(8) 0.60963(11) 0.4077(2) 0.0393(8) Uani 1 1 d . . . . .
C39' C 0.27079(10) 0.64383(13) 0.4140(3) 0.0552(11) Uani 1 1 d . . . . .
H39' H 0.248580 0.642174 0.409081 0.066 Uiso 1 1 calc R U . . .
C39 C 0.58331(9) 0.21253(10) 0.3264(2) 0.0367(7) Uani 1 1 d . . . . .
H39 H 0.605231 0.213494 0.343833 0.044 Uiso 1 1 calc R U . . .
C40' C 0.28521(11) 0.67981(13) 0.4272(4) 0.0626(12) Uani 1 1 d . . . . .
H40' H 0.273013 0.702878 0.432060 0.075 Uiso 1 1 calc R U . . .
C40 C 0.56828(9) 0.17657(10) 0.3113(2) 0.0383(8) Uani 1 1 d . . . . .
H40 H 0.579948 0.152763 0.317874 0.046 Uiso 1 1 calc R U . . .
C41' C 0.31778(10) 0.68239(13) 0.4334(3) 0.0550(10) Uani 1 1 d . . . . .
H41' H 0.327788 0.707268 0.442169 0.066 Uiso 1 1 calc R U . . .
C41 C 0.53639(9) 0.17540(9) 0.28666(19) 0.0341(7) Uani 1 1 d . . . . .
H41 H 0.526292 0.150737 0.275246 0.041 Uiso 1 1 calc R U . . .
C42 C 0.51885(8) 0.20997(9) 0.27836(18) 0.0300(7) Uani 1 1 d . . . . .
H42 H 0.496806 0.208611 0.263324 0.036 Uiso 1 1 calc R U . . .
C42' C 0.33565(9) 0.64855(11) 0.4269(2) 0.0413(8) Uani 1 1 d . . . . .
H42' H 0.357847 0.650539 0.431773 0.050 Uiso 1 1 calc R U . . .
C43 C 0.53338(8) 0.24668(9) 0.29196(17) 0.0285(6) Uani 1 1 d . . . . .
C43' C 0.32145(8) 0.61172(10) 0.4133(2) 0.0352(7) Uani 1 1 d . . . . .
C45' C 0.40790(7) 0.58955(9) 0.4696(2) 0.0304(6) Uani 1 1 d . . . . .
H45' H 0.401344 0.588676 0.524971 0.036 Uiso 1 1 calc R U . . .
C45 C 0.45225(8) 0.26933(9) 0.1925(2) 0.0329(7) Uani 1 1 d . . . . .
H45 H 0.462242 0.272279 0.142235 0.040 Uiso 1 1 calc R U . . .
C46 C 0.42221(9) 0.25474(10) 0.1855(2) 0.0401(8) Uani 1 1 d . . . . .
H46 H 0.411604 0.247781 0.131310 0.048 Uiso 1 1 calc R U . . .
C46' C 0.43807(8) 0.60035(9) 0.4615(2) 0.0317(6) Uani 1 1 d . . . . .
H46' H 0.451990 0.607797 0.510146 0.038 Uiso 1 1 calc R U . . .
C47' C 0.44795(8) 0.60023(9) 0.3810(2) 0.0329(7) Uani 1 1 d . . . . .
H47' H 0.469015 0.606668 0.373961 0.039 Uiso 1 1 calc R U . . .
C47 C 0.40765(9) 0.25035(12) 0.2586(3) 0.0458(9) Uani 1 1 d . . . . .
H47 H 0.386880 0.240413 0.255451 0.055 Uiso 1 1 calc R U . . .
C48 C 0.42383(9) 0.26066(11) 0.3361(2) 0.0436(8) Uani 1 1 d . . . . .
H48 H 0.414135 0.257764 0.386843 0.052 Uiso 1 1 calc R U . . .
C48' C 0.42695(8) 0.59069(9) 0.3113(2) 0.0314(7) Uani 1 1 d . . . . .
H48' H 0.433607 0.590327 0.255940 0.038 Uiso 1 1 calc R U . . .
C49 C 0.45409(9) 0.27521(9) 0.3406(2) 0.0336(7) Uani 1 1 d . . . . .
C49' C 0.39584(8) 0.58153(9) 0.3215(2) 0.0306(6) Uani 1 1 d . . . . .
C50' C 0.37062(8) 0.57351(10) 0.2528(2) 0.0327(7) Uani 1 1 d . . . . .
C51 C 0.46292(9) 0.29068(11) 0.4973(2) 0.0387(8) Uani 1 1 d . . . . .
H51 H 0.441616 0.285197 0.503406 0.046 Uiso 1 1 calc R U . . .
C51' C 0.37431(9) 0.57626(11) 0.1666(2) 0.0392(8) Uani 1 1 d . . . . .
H51' H 0.394199 0.582557 0.149543 0.047 Uiso 1 1 calc R U . . .
C52 C 0.48349(9) 0.30279(10) 0.5672(2) 0.0384(8) Uani 1 1 d . . . . .
H52 H 0.476137 0.305939 0.621222 0.046 Uiso 1 1 calc R U . . .
C52' C 0.34911(10) 0.56986(13) 0.1062(2) 0.0471(9) Uani 1 1 d . . . . .
H52' H 0.351547 0.571768 0.047288 0.056 Uiso 1 1 calc R U . . .
C53 C 0.51445(9) 0.31023(10) 0.5583(2) 0.0357(7) Uani 1 1 d . . . . .
H53 H 0.528406 0.317786 0.606781 0.043 Uiso 1 1 calc R U . . .
C53' C 0.31972(10) 0.56047(13) 0.1315(2) 0.0495(10) Uani 1 1 d . . . . .
H53' H 0.302233 0.556035 0.089827 0.059 Uiso 1 1 calc R U . . .
C54 C 0.52558(9) 0.30680(9) 0.47902(19) 0.0316(7) Uani 1 1 d . . . . .
H54 H 0.547078 0.311694 0.474306 0.038 Uiso 1 1 calc R U . . .
C54' C 0.31639(9) 0.55772(12) 0.2180(2) 0.0412(8) Uani 1 1 d . . . . .
H54' H 0.296404 0.551427 0.234382 0.049 Uiso 1 1 calc R U . . .
C55 C 0.50555(8) 0.29632(8) 0.40690(18) 0.0280(7) Uani 1 1 d . . . . .
C55' C 0.34140(8) 0.56389(10) 0.28130(19) 0.0303(6) Uani 1 1 d . . . . .
P1 P 0.47285(2) 0.54283(2) 1.11897(5) 0.03373(18) Uani 1 1 d D . . . .
F1 F 0.48449(10) 0.49939(8) 1.1081(2) 0.0620(12) Uani 0.832(5) 1 d . . P A 1
F2 F 0.46337(9) 0.54733(9) 1.02035(16) 0.0488(8) Uani 0.832(5) 1 d . . P A 1
F3 F 0.46156(9) 0.58754(8) 1.1322(2) 0.0479(8) Uani 0.832(5) 1 d . . P A 1
F4 F 0.48282(7) 0.53999(9) 1.22155(15) 0.0516(8) Uani 0.832(5) 1 d . . P A 1
F5 F 0.43903(8) 0.52796(10) 1.1340(2) 0.0477(8) Uani 0.832(5) 1 d . . P A 1
F6 F 0.50757(7) 0.55945(10) 1.1086(3) 0.0562(9) Uani 0.832(5) 1 d . . P A 1
F7 F 0.4961(3) 0.5157(5) 1.1685(11) 0.055(5) Uani 0.168(5) 1 d . . P A 2
F8 F 0.4463(5) 0.5254(6) 1.1676(12) 0.0477(8) Uani 0.168(5) 1 d . . P A 2
F9 F 0.4661(4) 0.5026(4) 1.0558(9) 0.054(4) Uani 0.168(5) 1 d D . P A 2
F10 F 0.4754(5) 0.5826(4) 1.1612(10) 0.0479(8) Uani 0.168(5) 1 d D . P A 2
F11 F 0.4467(4) 0.5615(5) 1.0462(13) 0.070(6) Uani 0.168(5) 1 d D . P A 2
F12 F 0.4983(4) 0.5522(4) 1.0554(11) 0.042(4) Uani 0.168(5) 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'
P P 0.2955 0.4335 '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
N3 Ir1 N2 76.53(9) . . ?
N32 Ir1 N2 93.18(10) . . ?
N32 Ir1 N3 87.62(10) . . ?
N32 Ir1 N44 173.84(10) . . ?
N44 Ir1 N2 91.51(10) . . ?
N44 Ir1 N3 97.37(10) . . ?
C43 Ir1 N2 173.31(12) . . ?
C43 Ir1 N3 101.03(10) . . ?
C43 Ir1 N32 80.45(12) . . ?
C43 Ir1 N44 94.99(12) . . ?
C55 Ir1 N2 93.07(10) . . ?
C55 Ir1 N3 169.45(11) . . ?
C55 Ir1 N32 94.80(12) . . ?
C55 Ir1 N44 80.96(12) . . ?
C55 Ir1 C43 89.50(11) . . ?
N3' Ir1' N2' 76.31(10) . . ?
N32' Ir1' N2' 96.91(10) . . ?
N32' Ir1' N3' 88.42(10) . . ?
N44' Ir1' N2' 86.72(10) . . ?
N44' Ir1' N3' 97.74(10) . . ?
N44' Ir1' N32' 173.46(11) . . ?
C43' Ir1' N2' 173.29(11) . . ?
C43' Ir1' N3' 97.43(12) . . ?
C43' Ir1' N32' 80.31(13) . . ?
C43' Ir1' N44' 96.64(12) . . ?
C55' Ir1' N2' 96.29(11) . . ?
C55' Ir1' N3' 172.52(12) . . ?
C55' Ir1' N32' 93.69(12) . . ?
C55' Ir1' N44' 80.48(12) . . ?
C55' Ir1' C43' 90.01(13) . . ?
C9 N2 Ir1 115.93(19) . . ?
C13 N2 Ir1 123.70(19) . . ?
C13 N2 C9 119.5(3) . . ?
C9' N2' Ir1' 116.3(2) . . ?
C13' N2' Ir1' 124.1(2) . . ?
C13' N2' C9' 119.5(3) . . ?
C4 N3 Ir1 126.1(2) . . ?
C4 N3 C8 118.5(3) . . ?
C8 N3 Ir1 115.32(19) . . ?
C4' N3' Ir1' 125.0(2) . . ?
C8' N3' Ir1' 117.0(2) . . ?
C8' N3' C4' 117.9(3) . . ?
N22 N21 C20 108.8(3) . . ?
N22' N21' C20' 109.3(3) . . ?
N21 N22 N23 107.2(3) . . ?
N21' N22' N23' 107.2(3) . . ?
N22 N23 C25 120.4(3) . . ?
C24 N23 N22 111.0(3) . . ?
C24 N23 C25 128.5(3) . . ?
N22' N23' C24' 110.9(3) . . ?
N22' N23' C25' 119.6(3) . . ?
C24' N23' C25' 129.5(4) . . ?
C26 N31 C30 117.4(3) . . ?
C26' N31' C30' 116.9(5) . . ?
C33 N32 Ir1 126.1(2) . . ?
C33 N32 C37 118.1(3) . . ?
C37 N32 Ir1 115.9(2) . . ?
C33' N32' Ir1' 124.2(2) . . ?
C33' N32' C37' 120.2(3) . . ?
C37' N32' Ir1' 115.6(2) . . ?
C45' N44' Ir1' 125.1(2) . . ?
C45' N44' C49' 119.8(3) . . ?
C49' N44' Ir1' 114.9(2) . . ?
C45 N44 Ir1 124.8(2) . . ?
C45 N44 C49 120.2(3) . . ?
C49 N44 Ir1 115.0(2) . . ?
C51 C1 C49 123.3(3) . . ?
C51 C1 C55 121.2(3) . . ?
C55 C1 C49 115.3(3) . . ?
N3' C4' H4' 118.7 . . ?
N3' C4' C5' 122.5(3) . . ?
C5' C4' H4' 118.7 . . ?
N3 C4 H4 118.7 . . ?
N3 C4 C5 122.7(3) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C4' C5' H5' 120.4 . . ?
C4' C5' C6' 119.2(3) . . ?
C6' C5' H5' 120.4 . . ?
C5' C6' H6' 120.5 . . ?
C5' C6' C7' 119.0(3) . . ?
C7' C6' H6' 120.5 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C6' C7' H7' 120.2 . . ?
C6' C7' C8' 119.6(3) . . ?
C8' C7' H7' 120.2 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.9(3) . . ?
C8 C7 H7 120.6 . . ?
N3' C8' C7' 121.7(3) . . ?
N3' C8' C9' 115.0(3) . . ?
C7' C8' C9' 123.3(3) . . ?
N3 C8 C7 121.6(3) . . ?
N3 C8 C9 116.2(3) . . ?
C7 C8 C9 122.2(3) . . ?
N2' C9' C8' 115.2(3) . . ?
N2' C9' C10' 120.1(3) . . ?
C10' C9' C8' 124.6(3) . . ?
N2 C9 C8 114.7(3) . . ?
N2 C9 C10 119.7(3) . . ?
C10 C9 C8 125.6(3) . . ?
C9' C10' H10' 120.0 . . ?
C9' C10' C11' 120.0(3) . . ?
C11' C10' H10' 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10' C11' H11' 120.0 . . ?
C10' C11' C12' 119.9(3) . . ?
C12' C11' H11' 120.0 . . ?
C11' C12' C14' 123.6(3) . . ?
C13' C12' C11' 116.8(3) . . ?
C13' C12' C14' 119.6(3) . . ?
C11 C12 C14 122.9(3) . . ?
C13 C12 C11 116.4(3) . . ?
C13 C12 C14 120.7(3) . . ?
N2' C13' C12' 123.5(3) . . ?
N2' C13' H13' 118.2 . . ?
C12' C13' H13' 118.2 . . ?
N2 C13 C12 124.2(3) . . ?
N2 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C15 C14 C12 121.7(3) . . ?
C15 C14 C19 118.0(3) . . ?
C19 C14 C12 120.3(3) . . ?
C15' C14' C12' 121.4(3) . . ?
C15' C14' C19' 118.7(3) . . ?
C19' C14' C12' 119.8(3) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C14' C15' H15' 119.7 . . ?
C16' C15' C14' 120.6(3) . . ?
C16' C15' H15' 119.7 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15' C16' H16' 119.5 . . ?
C15' C16' C17' 121.1(3) . . ?
C17' C16' H16' 119.5 . . ?
C16' C17' C18' 118.1(3) . . ?
C16' C17' C20' 120.4(3) . . ?
C18' C17' C20' 121.4(3) . . ?
C16 C17 C20 121.1(3) . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 C20 120.4(3) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17' C18' H18' 119.3 . . ?
C19' C18' C17' 121.3(3) . . ?
C19' C18' H18' 119.3 . . ?
C14' C19' H19' 119.9 . . ?
C18' C19' C14' 120.1(3) . . ?
C18' C19' H19' 119.9 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
N21 C20 C17 123.1(3) . . ?
N21 C20 C24 108.0(3) . . ?
C24 C20 C17 128.9(3) . . ?
N21' C20' C17' 121.3(3) . . ?
N21' C20' C24' 108.0(3) . . ?
C24' C20' C17' 130.8(3) . . ?
N23' C24' C20' 104.6(3) . . ?
N23' C24' H24' 127.7 . . ?
C20' C24' H24' 127.7 . . ?
N23 C24 C20 105.1(3) . . ?
N23 C24 H24 127.5 . . ?
C20 C24 H24 127.5 . . ?
N23 C25 H25A 108.7 . . ?
N23 C25 H25B 108.7 . . ?
N23 C25 C26 114.1(3) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
N23' C25' H25C 108.7 . . ?
N23' C25' H25D 108.7 . . ?
N23' C25' C26' 114.4(4) . . ?
H25C C25' H25D 107.6 . . ?
C26' C25' H25C 108.7 . . ?
C26' C25' H25D 108.7 . . ?
N31 C26 C25 117.7(3) . . ?
N31 C26 C27 122.6(4) . . ?
C27 C26 C25 119.7(3) . . ?
N31' C26' C25' 113.6(4) . . ?
N31' C26' C27' 122.9(4) . . ?
C27' C26' C25' 123.5(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
C26' C27' H27' 120.7 . . ?
C26' C27' C28' 118.6(4) . . ?
C28' C27' H27' 120.7 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 H28 120.5 . . ?
C27' C28' H28' 120.6 . . ?
C29' C28' C27' 118.9(5) . . ?
C29' C28' H28' 120.6 . . ?
C28' C29' H29' 120.9 . . ?
C30' C29' C28' 118.2(5) . . ?
C30' C29' H29' 120.9 . . ?
C28 C29 H29 121.2 . . ?
C28 C29 C30 117.7(5) . . ?
C30 C29 H29 121.2 . . ?
N31' C30' C29' 124.5(4) . . ?
N31' C30' H30' 117.8 . . ?
C29' C30' H30' 117.8 . . ?
N31 C30 C29 123.7(4) . . ?
N31 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N32' C33' H33' 118.7 . . ?
N32' C33' C34' 122.6(3) . . ?
C34' C33' H33' 118.7 . . ?
N32 C33 H33 118.3 . . ?
N32 C33 C34 123.4(3) . . ?
C34 C33 H33 118.3 . . ?
C33' C34' H34' 120.8 . . ?
C33' C34' C35' 118.5(4) . . ?
C35' C34' H34' 120.8 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 118.9(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.5(3) . . ?
C36 C35 H35 120.8 . . ?
C34' C35' H35' 120.7 . . ?
C36' C35' C34' 118.6(4) . . ?
C36' C35' H35' 120.7 . . ?
C35' C36' H36' 119.6 . . ?
C35' C36' C37' 120.9(4) . . ?
C37' C36' H36' 119.6 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
N32' C37' C36' 119.2(4) . . ?
N32' C37' C38' 114.2(3) . . ?
C36' C37' C38' 126.5(3) . . ?
N32 C37 C38 113.2(3) . . ?
C36 C37 N32 120.9(3) . . ?
C36 C37 C38 125.8(3) . . ?
C39 C38 C37 122.6(3) . . ?
C43 C38 C37 115.9(3) . . ?
C43 C38 C39 121.4(3) . . ?
C39' C38' C37' 124.0(3) . . ?
C39' C38' C43' 120.3(4) . . ?
C43' C38' C37' 115.6(3) . . ?
C38' C39' H39' 119.7 . . ?
C40' C39' C38' 120.6(4) . . ?
C40' C39' H39' 119.7 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(3) . . ?
C40 C39 H39 120.4 . . ?
C39' C40' H40' 120.1 . . ?
C39' C40' C41' 119.8(4) . . ?
C41' C40' H40' 120.1 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C40' C41' H41' 120.0 . . ?
C42' C41' C40' 120.1(4) . . ?
C42' C41' H41' 120.0 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.7(3) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C41' C42' H42' 119.5 . . ?
C41' C42' C43' 121.0(4) . . ?
C43' C42' H42' 119.5 . . ?
C38 C43 Ir1 114.2(2) . . ?
C42 C43 Ir1 127.8(3) . . ?
C42 C43 C38 117.9(3) . . ?
C38' C43' Ir1' 114.1(3) . . ?
C42' C43' Ir1' 127.6(3) . . ?
C42' C43' C38' 118.2(3) . . ?
N44' C45' H45' 118.8 . . ?
N44' C45' C46' 122.5(3) . . ?
C46' C45' H45' 118.8 . . ?
N44 C45 H45 118.9 . . ?
N44 C45 C46 122.1(3) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 119.0(3) . . ?
C47 C46 H46 120.5 . . ?
C45' C46' H46' 120.6 . . ?
C45' C46' C47' 118.7(3) . . ?
C47' C46' H46' 120.6 . . ?
C46' C47' H47' 120.3 . . ?
C48' C47' C46' 119.4(3) . . ?
C48' C47' H47' 120.3 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(4) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.5(3) . . ?
C49 C48 H48 119.7 . . ?
C47' C48' H48' 119.8 . . ?
C47' C48' C49' 120.3(3) . . ?
C49' C48' H48' 119.8 . . ?
N44 C49 C1 114.4(3) . . ?
N44 C49 C48 119.4(3) . . ?
C48 C49 C1 126.2(3) . . ?
N44' C49' C48' 119.1(3) . . ?
N44' C49' C50' 114.8(3) . . ?
C48' C49' C50' 126.1(3) . . ?
C51' C50' C49' 123.5(3) . . ?
C51' C50' C55' 122.1(3) . . ?
C55' C50' C49' 114.4(3) . . ?
C1 C51 H51 120.4 . . ?
C52 C51 C1 119.1(3) . . ?
C52 C51 H51 120.4 . . ?
C50' C51' H51' 120.1 . . ?
C52' C51' C50' 119.8(3) . . ?
C52' C51' H51' 120.1 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.8 . . ?
C51' C52' H52' 120.0 . . ?
C51' C52' C53' 120.1(3) . . ?
C53' C52' H52' 120.0 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(3) . . ?
C54 C53 H53 119.6 . . ?
C52' C53' H53' 120.2 . . ?
C54' C53' C52' 119.5(4) . . ?
C54' C53' H53' 120.2 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.7(3) . . ?
C55 C54 H54 119.6 . . ?
C53' C54' H54' 118.9 . . ?
C53' C54' C55' 122.2(3) . . ?
C55' C54' H54' 118.9 . . ?
C1 C55 Ir1 113.5(2) . . ?
C54 C55 Ir1 128.2(3) . . ?
C54 C55 C1 117.6(3) . . ?
C50' C55' Ir1' 114.4(2) . . ?
C54' C55' Ir1' 129.2(3) . . ?
C54' C55' C50' 116.3(3) . . ?
F1 P1 F3 178.6(3) . . ?
F1 P1 F4 90.21(19) . . ?
F1 P1 F5 91.5(2) . . ?
F1 P1 F6 90.39(19) . . ?
F2 P1 F1 91.78(19) . . ?
F2 P1 F3 89.43(16) . . ?
F2 P1 F4 177.81(16) . . ?
F2 P1 F5 92.55(18) . . ?
F2 P1 F6 90.04(18) . . ?
F3 P1 F4 88.56(16) . . ?
F3 P1 F6 88.87(18) . . ?
F5 P1 F3 89.14(18) . . ?
F5 P1 F4 88.29(17) . . ?
F5 P1 F6 176.72(19) . . ?
F6 P1 F4 89.05(18) . . ?
F7 P1 F8 89.5(9) . . ?
F7 P1 F9 82.5(10) . . ?
F7 P1 F11 163.4(12) . . ?
F7 P1 F12 89.2(8) . . ?
F8 P1 F9 84.3(9) . . ?
F8 P1 F11 90.5(9) . . ?
F8 P1 F12 167.0(9) . . ?
F10 P1 F7 108.0(11) . . ?
F10 P1 F8 98.1(10) . . ?
F10 P1 F9 169.2(9) . . ?
F10 P1 F11 88.5(10) . . ?
F10 P1 F12 94.6(8) . . ?
F11 P1 F9 81.0(10) . . ?
F12 P1 F9 82.7(8) . . ?
F12 P1 F11 87.0(9) . . ?
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 N2 2.136(2) . ?
Ir1 N3 2.134(2) . ?
Ir1 N32 2.044(3) . ?
Ir1 N44 2.058(3) . ?
Ir1 C43 2.027(3) . ?
Ir1 C55 2.008(3) . ?
Ir1' N2' 2.142(3) . ?
Ir1' N3' 2.128(3) . ?
Ir1' N32' 2.054(3) . ?
Ir1' N44' 2.051(3) . ?
Ir1' C43' 2.023(3) . ?
Ir1' C55' 2.010(3) . ?
N2 C9 1.357(4) . ?
N2 C13 1.335(4) . ?
N2' C9' 1.359(4) . ?
N2' C13' 1.335(4) . ?
N3 C4 1.347(4) . ?
N3 C8 1.358(4) . ?
N3' C4' 1.367(4) . ?
N3' C8' 1.357(4) . ?
N21 N22 1.314(4) . ?
N21 C20 1.373(4) . ?
N21' N22' 1.311(5) . ?
N21' C20' 1.362(5) . ?
N22 N23 1.353(4) . ?
N22' N23' 1.337(5) . ?
N23 C24 1.342(4) . ?
N23 C25 1.459(4) . ?
N23' C24' 1.357(5) . ?
N23' C25' 1.461(4) . ?
N31 C26 1.328(5) . ?
N31 C30 1.342(6) . ?
N31' C26' 1.337(5) . ?
N31' C30' 1.344(7) . ?
N32 C33 1.346(4) . ?
N32 C37 1.382(4) . ?
N32' C33' 1.338(5) . ?
N32' C37' 1.363(5) . ?
N44' C45' 1.351(4) . ?
N44' C49' 1.364(4) . ?
N44 C45 1.332(4) . ?
N44 C49 1.366(4) . ?
C1 C49 1.460(5) . ?
C1 C51 1.394(4) . ?
C1 C55 1.427(5) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.375(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(5) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.381(5) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.384(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(4) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.388(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(4) . ?
C8' C9' 1.484(4) . ?
C8 C9 1.477(4) . ?
C9' C10' 1.383(5) . ?
C9 C10 1.381(4) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(4) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.392(5) . ?
C12' C13' 1.389(5) . ?
C12' C14' 1.486(4) . ?
C12 C13 1.381(4) . ?
C12 C14 1.486(4) . ?
C13' H13' 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.388(4) . ?
C14 C19 1.407(4) . ?
C14' C15' 1.391(5) . ?
C14' C19' 1.400(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(4) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.391(5) . ?
C17' C18' 1.392(5) . ?
C17' C20' 1.474(5) . ?
C17 C18 1.387(4) . ?
C17 C20 1.473(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C18' H18' 0.9500 . ?
C18' C19' 1.382(5) . ?
C19' H19' 0.9500 . ?
C19 H19 0.9500 . ?
C20 C24 1.374(5) . ?
C20' C24' 1.369(5) . ?
C24' H24' 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.503(5) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C25' C26' 1.498(6) . ?
C26 C27 1.392(5) . ?
C26' C27' 1.379(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.388(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(7) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.383(7) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.355(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(6) . ?
C30' H30' 0.9500 . ?
C30 H30 0.9500 . ?
C33' H33' 0.9500 . ?
C33' C34' 1.371(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.365(5) . ?
C34' H34' 0.9500 . ?
C34' C35' 1.396(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.403(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C35' H35' 0.9500 . ?
C35' C36' 1.383(6) . ?
C36' H36' 0.9500 . ?
C36' C37' 1.385(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(5) . ?
C37' C38' 1.460(5) . ?
C37 C38 1.471(5) . ?
C38 C39 1.401(5) . ?
C38 C43 1.400(5) . ?
C38' C39' 1.398(5) . ?
C38' C43' 1.409(5) . ?
C39' H39' 0.9500 . ?
C39' C40' 1.374(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(5) . ?
C40' H40' 0.9500 . ?
C40' C41' 1.394(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(5) . ?
C41' H41' 0.9500 . ?
C41' C42' 1.392(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.398(4) . ?
C42' H42' 0.9500 . ?
C42' C43' 1.396(5) . ?
C45' H45' 0.9500 . ?
C45' C46' 1.367(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(5) . ?
C46' H46' 0.9500 . ?
C46' C47' 1.387(5) . ?
C47' H47' 0.9500 . ?
C47' C48' 1.376(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(5) . ?
C48' H48' 0.9500 . ?
C48' C49' 1.400(5) . ?
C49' C50' 1.465(5) . ?
C50' C51' 1.391(5) . ?
C50' C55' 1.421(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(5) . ?
C51' H51' 0.9500 . ?
C51' C52' 1.372(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(6) . ?
C52' H52' 0.9500 . ?
C52' C53' 1.405(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(4) . ?
C53' H53' 0.9500 . ?
C53' C54' 1.392(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(5) . ?
C54' H54' 0.9500 . ?
C54' C55' 1.394(5) . ?
P1 F1 1.573(3) . ?
P1 F2 1.569(3) . ?
P1 F3 1.614(3) . ?
P1 F4 1.628(3) . ?
P1 F5 1.582(3) . ?
P1 F6 1.621(3) . ?
P1 F7 1.508(13) . ?
P1 F8 1.56(2) . ?
P1 F9 1.694(12) . ?
P1 F10 1.502(13) . ?
P1 F11 1.637(12) . ?
P1 F12 1.601(11) . ?
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 N2 C9 C8 10.1(4) . . . . ?
Ir1 N2 C9 C10 -169.0(2) . . . . ?
Ir1 N2 C13 C12 166.0(2) . . . . ?
Ir1 N3 C4 C5 -174.5(3) . . . . ?
Ir1 N3 C8 C7 173.0(3) . . . . ?
Ir1 N3 C8 C9 -6.6(4) . . . . ?
Ir1 N32 C33 C34 -179.6(2) . . . . ?
Ir1 N32 C37 C36 -177.9(3) . . . . ?
Ir1 N32 C37 C38 3.7(3) . . . . ?
Ir1 N44 C45 C46 178.9(3) . . . . ?
Ir1 N44 C49 C1 0.3(4) . . . . ?
Ir1 N44 C49 C48 -179.2(3) . . . . ?
Ir1' N2' C9' C8' 0.6(4) . . . . ?
Ir1' N2' C9' C10' -178.9(2) . . . . ?
Ir1' N2' C13' C12' 175.9(2) . . . . ?
Ir1' N3' C4' C5' 175.4(2) . . . . ?
Ir1' N3' C8' C7' -175.7(3) . . . . ?
Ir1' N3' C8' C9' 3.8(3) . . . . ?
Ir1' N32' C33' C34' -176.8(3) . . . . ?
Ir1' N32' C37' C36' 176.5(3) . . . . ?
Ir1' N32' C37' C38' -4.7(4) . . . . ?
Ir1' N44' C45' C46' 174.1(2) . . . . ?
Ir1' N44' C49' C48' -171.7(2) . . . . ?
Ir1' N44' C49' C50' 9.0(3) . . . . ?
N2 C9 C10 C11 1.3(5) . . . . ?
N2' C9' C10' C11' 1.9(5) . . . . ?
N3 C4 C5 C6 2.0(6) . . . . ?
N3 C8 C9 N2 -2.3(4) . . . . ?
N3 C8 C9 C10 176.7(3) . . . . ?
N3' C4' C5' C6' -0.1(5) . . . . ?
N3' C8' C9' N2' -2.8(4) . . . . ?
N3' C8' C9' C10' 176.6(3) . . . . ?
N21 N22 N23 C24 -0.4(4) . . . . ?
N21 N22 N23 C25 177.9(3) . . . . ?
N21 C20 C24 N23 -0.5(4) . . . . ?
N21' N22' N23' C24' -0.4(5) . . . . ?
N21' N22' N23' C25' -179.4(4) . . . . ?
N21' C20' C24' N23' -0.7(5) . . . . ?
N22 N21 C20 C17 -178.8(3) . . . . ?
N22 N21 C20 C24 0.2(4) . . . . ?
N22 N23 C24 C20 0.6(4) . . . . ?
N22 N23 C25 C26 106.6(4) . . . . ?
N22' N21' C20' C17' -179.3(4) . . . . ?
N22' N21' C20' C24' 0.5(6) . . . . ?
N22' N23' C24' C20' 0.7(5) . . . . ?
N22' N23' C25' C26' 89.6(5) . . . . ?
N23 C25 C26 N31 31.6(5) . . . . ?
N23 C25 C26 C27 -149.2(3) . . . . ?
N23' C25' C26' N31' 170.3(4) . . . . ?
N23' C25' C26' C27' -11.6(6) . . . . ?
N31 C26 C27 C28 -0.2(7) . . . . ?
N31' C26' C27' C28' -0.4(7) . . . . ?
N32 C33 C34 C35 -2.6(5) . . . . ?
N32 C37 C38 C39 178.2(3) . . . . ?
N32 C37 C38 C43 -0.2(4) . . . . ?
N32' C33' C34' C35' 0.3(6) . . . . ?
N32' C37' C38' C39' -173.9(4) . . . . ?
N32' C37' C38' C43' 3.2(5) . . . . ?
N44' C45' C46' C47' -2.3(5) . . . . ?
N44' C49' C50' C51' 175.4(3) . . . . ?
N44' C49' C50' C55' -2.5(4) . . . . ?
N44 C45 C46 C47 -0.1(5) . . . . ?
C1 C51 C52 C53 -0.8(5) . . . . ?
C4' N3' C8' C7' 0.4(5) . . . . ?
C4' N3' C8' C9' 179.9(3) . . . . ?
C4' C5' C6' C7' 0.5(5) . . . . ?
C4 N3 C8 C7 -2.9(5) . . . . ?
C4 N3 C8 C9 177.5(3) . . . . ?
C4 C5 C6 C7 -3.0(6) . . . . ?
C5 C6 C7 C8 1.2(6) . . . . ?
C5' C6' C7' C8' -0.5(5) . . . . ?
C6' C7' C8' N3' 0.0(5) . . . . ?
C6' C7' C8' C9' -179.5(3) . . . . ?
C6 C7 C8 N3 1.9(5) . . . . ?
C6 C7 C8 C9 -178.6(3) . . . . ?
C7' C8' C9' N2' 176.6(3) . . . . ?
C7' C8' C9' C10' -3.9(5) . . . . ?
C7 C8 C9 N2 178.1(3) . . . . ?
C7 C8 C9 C10 -2.9(5) . . . . ?
C8' N3' C4' C5' -0.4(5) . . . . ?
C8' C9' C10' C11' -177.5(3) . . . . ?
C8 N3 C4 C5 0.9(5) . . . . ?
C8 C9 C10 C11 -177.6(3) . . . . ?
C9' N2' C13' C12' -1.1(5) . . . . ?
C9' C10' C11' C12' 0.7(5) . . . . ?
C9 N2 C13 C12 -3.1(5) . . . . ?
C9 C10 C11 C12 -1.6(5) . . . . ?
C10' C11' C12' C13' -3.2(5) . . . . ?
C10' C11' C12' C14' 177.2(3) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C12 C14 179.3(3) . . . . ?
C11 C12 C13 N2 2.7(5) . . . . ?
C11 C12 C14 C15 13.9(5) . . . . ?
C11 C12 C14 C19 -165.5(3) . . . . ?
C11' C12' C13' N2' 3.5(5) . . . . ?
C11' C12' C14' C15' 27.7(5) . . . . ?
C11' C12' C14' C19' -150.8(4) . . . . ?
C12' C14' C15' C16' 179.9(4) . . . . ?
C12' C14' C19' C18' 179.8(3) . . . . ?
C12 C14 C15 C16 179.2(3) . . . . ?
C12 C14 C19 C18 -179.7(3) . . . . ?
C13' N2' C9' C8' 177.7(3) . . . . ?
C13' N2' C9' C10' -1.8(5) . . . . ?
C13' C12' C14' C15' -151.8(4) . . . . ?
C13' C12' C14' C19' 29.6(5) . . . . ?
C13 N2 C9 C8 -180.0(3) . . . . ?
C13 N2 C9 C10 1.0(5) . . . . ?
C13 C12 C14 C15 -166.5(3) . . . . ?
C13 C12 C14 C19 14.0(5) . . . . ?
C14 C12 C13 N2 -176.9(3) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C14' C12' C13' N2' -176.9(3) . . . . ?
C14' C15' C16' C17' 0.6(6) . . . . ?
C15 C14 C19 C18 0.9(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C15 C16 C17 C20 -179.2(3) . . . . ?
C15' C14' C19' C18' 1.2(5) . . . . ?
C15' C16' C17' C18' 0.7(6) . . . . ?
C15' C16' C17' C20' 179.5(4) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C16 C17 C20 N21 -1.7(5) . . . . ?
C16 C17 C20 C24 179.5(4) . . . . ?
C16' C17' C18' C19' -1.0(6) . . . . ?
C16' C17' C20' N21' 1.8(6) . . . . ?
C16' C17' C20' C24' -178.0(4) . . . . ?
C17' C18' C19' C14' 0.0(6) . . . . ?
C17' C20' C24' N23' 179.1(4) . . . . ?
C17 C18 C19 C14 0.2(5) . . . . ?
C17 C20 C24 N23 178.5(3) . . . . ?
C18 C17 C20 N21 178.7(3) . . . . ?
C18 C17 C20 C24 -0.1(6) . . . . ?
C18' C17' C20' N21' -179.4(4) . . . . ?
C18' C17' C20' C24' 0.8(7) . . . . ?
C19' C14' C15' C16' -1.5(6) . . . . ?
C19 C14 C15 C16 -1.4(5) . . . . ?
C20 N21 N22 N23 0.1(4) . . . . ?
C20 C17 C18 C19 178.7(3) . . . . ?
C20' N21' N22' N23' -0.1(6) . . . . ?
C20' C17' C18' C19' -179.8(4) . . . . ?
C24' N23' C25' C26' -89.2(6) . . . . ?
C24 N23 C25 C26 -75.3(5) . . . . ?
C25 N23 C24 C20 -177.6(3) . . . . ?
C25 C26 C27 C28 -179.3(4) . . . . ?
C25' N23' C24' C20' 179.6(4) . . . . ?
C25' C26' C27' C28' -178.3(4) . . . . ?
C26 N31 C30 C29 -0.8(7) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C26' N31' C30' C29' 0.4(8) . . . . ?
C26' C27' C28' C29' 0.5(7) . . . . ?
C27 C28 C29 C30 1.1(8) . . . . ?
C27' C28' C29' C30' -0.1(7) . . . . ?
C28 C29 C30 N31 -0.2(8) . . . . ?
C28' C29' C30' N31' -0.3(8) . . . . ?
C30' N31' C26' C25' 178.1(4) . . . . ?
C30' N31' C26' C27' 0.0(7) . . . . ?
C30 N31 C26 C25 -179.9(4) . . . . ?
C30 N31 C26 C27 1.0(6) . . . . ?
C33' N32' C37' C36' -1.0(5) . . . . ?
C33' N32' C37' C38' 177.8(3) . . . . ?
C33' C34' C35' C36' -0.5(7) . . . . ?
C33 N32 C37 C36 1.8(4) . . . . ?
C33 N32 C37 C38 -176.6(3) . . . . ?
C33 C34 C35 C36 1.9(5) . . . . ?
C34' C35' C36' C37' 0.0(7) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C35 C36 C37 N32 -2.5(5) . . . . ?
C35 C36 C37 C38 175.8(3) . . . . ?
C35' C36' C37' N32' 0.8(6) . . . . ?
C35' C36' C37' C38' -177.9(4) . . . . ?
C36' C37' C38' C39' 4.8(6) . . . . ?
C36' C37' C38' C43' -178.1(4) . . . . ?
C36 C37 C38 C39 -0.1(5) . . . . ?
C36 C37 C38 C43 -178.5(3) . . . . ?
C37' N32' C33' C34' 0.4(6) . . . . ?
C37' C38' C39' C40' 175.9(4) . . . . ?
C37' C38' C43' Ir1' -0.1(4) . . . . ?
C37' C38' C43' C42' -176.0(3) . . . . ?
C37 N32 C33 C34 0.8(4) . . . . ?
C37 C38 C39 C40 -176.8(3) . . . . ?
C37 C38 C43 Ir1 -3.4(3) . . . . ?
C37 C38 C43 C42 177.8(3) . . . . ?
C38 C39 C40 C41 -0.5(5) . . . . ?
C38' C39' C40' C41' 0.7(8) . . . . ?
C39' C38' C43' Ir1' 177.1(3) . . . . ?
C39' C38' C43' C42' 1.2(5) . . . . ?
C39' C40' C41' C42' -0.5(8) . . . . ?
C39 C38 C43 Ir1 178.2(2) . . . . ?
C39 C38 C43 C42 -0.6(4) . . . . ?
C39 C40 C41 C42 -1.3(5) . . . . ?
C40' C41' C42' C43' 0.6(7) . . . . ?
C40 C41 C42 C43 2.2(4) . . . . ?
C41' C42' C43' Ir1' -176.2(3) . . . . ?
C41' C42' C43' C38' -0.9(6) . . . . ?
C41 C42 C43 Ir1 -179.8(2) . . . . ?
C41 C42 C43 C38 -1.3(4) . . . . ?
C43 C38 C39 C40 1.5(5) . . . . ?
C43' C38' C39' C40' -1.1(7) . . . . ?
C45' N44' C49' C48' 3.7(4) . . . . ?
C45' N44' C49' C50' -175.6(3) . . . . ?
C45' C46' C47' C48' 2.3(5) . . . . ?
C45 N44 C49 C1 178.8(3) . . . . ?
C45 N44 C49 C48 -0.6(5) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C46 C47 C48 C49 0.1(6) . . . . ?
C46' C47' C48' C49' 0.5(5) . . . . ?
C47' C48' C49' N44' -3.6(5) . . . . ?
C47' C48' C49' C50' 175.6(3) . . . . ?
C47 C48 C49 N44 0.3(6) . . . . ?
C47 C48 C49 C1 -179.1(4) . . . . ?
C48' C49' C50' C51' -3.8(5) . . . . ?
C48' C49' C50' C55' 178.3(3) . . . . ?
C49 N44 C45 C46 0.6(5) . . . . ?
C49 C1 C51 C52 -178.3(3) . . . . ?
C49 C1 C55 Ir1 9.9(3) . . . . ?
C49 C1 C55 C54 -178.9(3) . . . . ?
C49' N44' C45' C46' -0.7(5) . . . . ?
C49' C50' C51' C52' -177.3(4) . . . . ?
C49' C50' C55' Ir1' -5.3(4) . . . . ?
C49' C50' C55' C54' 177.3(3) . . . . ?
C50' C51' C52' C53' -0.1(6) . . . . ?
C51 C1 C49 N44 169.3(3) . . . . ?
C51 C1 C49 C48 -11.3(6) . . . . ?
C51 C1 C55 Ir1 -166.2(3) . . . . ?
C51 C1 C55 C54 5.0(5) . . . . ?
C51 C52 C53 C54 1.7(5) . . . . ?
C51' C50' C55' Ir1' 176.7(3) . . . . ?
C51' C50' C55' C54' -0.7(5) . . . . ?
C51' C52' C53' C54' 0.0(7) . . . . ?
C52 C53 C54 C55 0.9(5) . . . . ?
C52' C53' C54' C55' -0.2(6) . . . . ?
C53 C54 C55 Ir1 165.6(2) . . . . ?
C53 C54 C55 C1 -4.1(4) . . . . ?
C53' C54' C55' Ir1' -176.4(3) . . . . ?
C53' C54' C55' C50' 0.5(5) . . . . ?
C55 C1 C49 N44 -6.7(4) . . . . ?
C55 C1 C49 C48 172.8(3) . . . . ?
C55 C1 C51 C52 -2.6(5) . . . . ?
C55' C50' C51' C52' 0.5(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.021 0.635 4862 1457 ' '
2 0.750 -0.025 0.647 4862 1457 ' '
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.418 -0.072 4863.6 1319.5 ?
2 0.750 -0.918 -0.572 4863.6 1319.5 ?
