#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:48:52 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704076.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_7704076
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         'C80 H49 Ir N9 O4, F6 P, C2 H5 O0.5'
_chemical_formula_sum            'C82 H54 F6 Ir N9 O4.5 P'
_chemical_formula_weight         1574.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-03
_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                 113.642(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.2713(6)
_cell_length_b                   15.7377(2)
_cell_length_c                   31.0641(6)
_cell_measurement_reflns_used    52741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.8040
_cell_measurement_theta_min      3.1050
_cell_volume                     13556.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_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_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  35.00   0.50    7.32    --   41.35 -80.00 -64.00  116
  2  ω     81.00 107.00   0.50   29.29    --  101.00  80.00  58.00   52
  3  ω    119.00 151.00   0.50   29.29    --  101.00  80.00  58.00   64
  4  ω     44.00 111.00   0.50   29.29    --  101.00 -80.00 -64.00  134
  5  ω    -57.00 -29.00   0.50    7.32    --  -41.35  80.00  58.00   56
  6  ω   -106.00 -33.00   0.50    7.32    --  -41.35 -32.00 -30.00  146
  7  ω    -25.00  17.00   0.50    7.32    --  -41.35  80.00  58.00   84
  8  ω     68.00  97.00   0.50    7.32    --   41.35  43.00 -30.00   58
  9  ω     18.00  59.00   0.50    7.32    --   41.35 -54.00 -30.00   82
 10  ω     23.00  62.00   0.50    7.32    --   41.35 -65.00  60.00   78
 11  ω     77.00 102.00   0.50    7.32    --   41.35  21.00 -30.00   50
 12  ω     14.00  60.00   0.50    7.32    --   41.35-138.00  30.00   92
 13  ω     16.00  50.00   0.50    7.32    --   41.35 -32.00 120.00   68
 14  ω    -32.00  65.00   0.50    7.32    --   41.35 -11.00 150.00  194
 15  ω     40.00  65.00   0.50    7.32    --   41.35  43.00 150.00   50
 16  ω    -22.00  13.00   0.50    7.32    --   41.35 -54.00 -30.00   70
 17  ω     57.00  83.00   0.50    7.32    --   41.35  32.00 -90.00   52
 18  ω     39.00  64.00   0.50    7.32    --   41.35  21.00 -30.00   50
 19  ω    -17.00  12.00   0.50    7.32    --   41.35 -32.00 120.00   58
 20  ω     37.00  62.00   0.50    7.32    --   41.35  43.00 -30.00   50
 21  ω    -16.00   9.00   0.50    7.32    --   41.35 -65.00  60.00   50
 22  ω     39.00  73.00   0.50   29.29    --  101.00 -42.00-150.00   68
 23  ω     92.00 157.00   0.50   29.29    --  101.00  33.00  90.00  130
 24  ω    130.00 157.00   0.50   29.29    --  101.00  77.00 -30.00   54
 25  ω     64.00 104.00   0.50   29.29    --  101.00 -25.00  60.00   80
 26  ω     33.00  59.00   0.50   29.29    --  101.00 -25.00  60.00   52
 27  ω     77.00 102.00   0.50   29.29    --  101.00  77.00 -30.00   50
 28  ω     38.00 124.00   0.50   29.29    --  101.00-133.00 -60.00  172
 29  ω     88.00 156.00   0.50   29.29    --  101.00  42.00   0.00  136
 30  ω     86.00 126.00   0.50   29.29    --  101.00  93.00-180.00   80
 31  ω    102.00 127.00   0.50   29.29    --  101.00  33.00   0.00   50
 32  ω     73.00 122.00   0.50   29.29    --  101.00 -68.00 -30.00   98
 33  ω     41.00  66.00   0.50   29.29    --  101.00 -42.00  90.00   50
 34  ω     80.00 105.00   0.50   29.29    --  101.00 -42.00  90.00   50
 35  ω     95.00 157.00   0.50   29.29    --  101.00  77.00  90.00  124
 36  ω    117.00 155.00   0.50   29.29    --  101.00  50.00  30.00   76
 37  ω    110.00 154.00   0.50   29.29    --  101.00  17.00-180.00   88
 38  ω    119.00 145.00   0.50   29.29    --  101.00  25.00  30.00   52
 39  ω     38.00 117.00   0.50   29.29    --  101.00 -50.00 -60.00  158
 40  ω     71.00  96.00   0.50   29.29    --  101.00 -59.00 -90.00   50
 41  ω     39.00  92.00   0.50   29.29    --  101.00 -42.00-120.00  106
 42  ω     90.00 120.00   0.50   29.29    --  101.00  68.00  30.00   60
 43  ω     79.00 136.00   0.50   29.29    --  101.00   8.00-180.00  114
 44  ω     85.00 110.00   0.50   29.29    --  101.00  50.00  90.00   50
 45  ω     89.00 114.00   0.50   29.29    --  101.00 -42.00-150.00   50
 46  ω     86.00 111.00   0.50   29.29    --  101.00  50.00  30.00   50
 47  ω    -66.00 -41.00   0.50    7.32    --  -41.35  80.00  58.00   50
 48  ω   -104.00 -29.00   0.50    7.32    --  -41.35 -43.00 150.00  150
 49  ω    -55.00 -24.00   0.50    7.32    --  -41.35  54.00  30.00   62
 50  ω    -71.00 -40.00   0.50    7.32    --  -41.35 -65.00-120.00   62
 51  ω    -23.00   3.00   0.50    7.32    --  -41.35  54.00  30.00   52
 52  ω    -73.00 -47.00   0.50    7.32    --  -41.35 -32.00 -60.00   52
 53  ω     42.00  68.00   0.50    7.32    --   41.35  32.00-150.00   52
 54  ω     74.00 105.00   0.50    7.32    --   41.35  32.00 150.00   62
 55  ω     54.00 102.00   0.50    7.32    --   41.35  54.00-150.00   96
 56  ω     38.00  64.00   0.50    7.32    --   41.35  32.00 150.00   52
 57  ω     79.00 105.00   0.50    7.32    --   41.35  32.00-150.00   52
 58  ω     31.00  58.00   0.50   29.29    --  101.00  -8.00  30.00   54
 59  ω    127.00 156.00   0.50   29.29    --  101.00  33.00-180.00   58
 60  ω     38.00  82.00   0.50   29.29    --  101.00 -59.00-180.00   88
 61  ω     74.00 105.00   0.50   29.29    --  101.00 -50.00  60.00   62
 62  ω     95.00 120.00   0.50   29.29    --  101.00  33.00 120.00   50
 63  ω     95.00 121.00   0.50   29.29    --  101.00  33.00-180.00   52
 64  ω     77.00 115.00   0.50   29.29    --  101.00-111.00 -60.00   76
 65  ω     78.00 103.00   0.50   29.29    --  101.00-111.00  60.00   50
 66  ω    123.00 155.00   0.50   29.29    --  101.00 111.00 150.00   64
 67  ω     88.00 113.00   0.50   29.29    --  101.00 111.00-180.00   50
 68  ω     86.00 134.00   0.50   29.29    --  101.00  50.00-180.00   96
 69  ω     49.00  75.00   0.50   29.29    --  101.00 -93.00 -60.00   52
 70  ω     67.00  93.00   0.50   29.29    --  101.00 -50.00 -30.00   52
 71  ω    128.00 154.00   0.50   29.29    --  101.00  33.00 120.00   52
 72  ω     86.00 116.00   0.50   29.29    --  101.00  50.00-150.00   60
 73  ω     38.00  64.00   0.50   29.29    --  101.00-111.00  60.00   52
 74  ω     35.00  74.00   0.50   29.29    --  101.00-111.00 -60.00   78
 75  ω     62.00 106.00   0.50   29.29    --  101.00 -17.00-120.00   88
 76  ω     86.00 112.00   0.50   29.29    --  101.00 -59.00-180.00   52
 77  ω     38.00  70.00   0.50   29.29    --  101.00-133.00  60.00   64
 78  ω     83.00 109.00   0.50   29.29    --  101.00  59.00-180.00   52
 79  ω     31.00  57.00   0.50   29.29    --  101.00 -17.00-120.00   52
 80  ω     95.00 121.00   0.50   29.29    --  101.00  33.00 150.00   52
 81  ω     85.00 110.00   0.50   29.29    --  101.00 -33.00   0.00   50
 82  ω     94.00 121.00   0.50   29.29    --  101.00-133.00  60.00   54
 83  ω     40.00  69.00   0.50   29.29    --  101.00 -33.00   0.00   58
 84  ω     51.00  77.00   0.50   29.29    --  101.00 -33.00-120.00   52
 85  ω     85.00 110.00   0.50   29.29    --  101.00 -33.00-120.00   50
 86  ω     82.00 130.00   0.50   29.29    --  101.00  -8.00  30.00   96
 87  ω    118.00 152.00   0.50   29.29    --  101.00 111.00-180.00   68
 88  ω     94.00 155.00   0.50   29.29    --  101.00  68.00-150.00  122
 89  ω    121.00 147.00   0.50   29.29    --  101.00  33.00 -30.00   52
 90  ω     55.00  81.00   0.50   29.29    --  101.00 -87.00 -30.00   52
 91  ω     93.00 119.00   0.50   29.29    --  101.00 -87.00 -30.00   52
 92  ω     85.00 110.00   0.50   29.29    --  101.00  59.00 150.00   50
 93  ω    122.00 147.00   0.50   29.29    --  101.00 111.00 120.00   50
 94  ω    122.00 153.00   0.50   29.29    --  101.00  77.00-180.00   62
 95  ω     77.00 103.00   0.50   29.29    --  101.00-111.00 -30.00   52
 96  ω     78.00 104.00   0.50   29.29    --  101.00  77.00-180.00   52
;
_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      0.0214219000
_diffrn_orient_matrix_UB_12      0.0840785000
_diffrn_orient_matrix_UB_13      0.0250773000
_diffrn_orient_matrix_UB_21      -0.0331601000
_diffrn_orient_matrix_UB_22      -0.0045411000
_diffrn_orient_matrix_UB_23      0.0267990000
_diffrn_orient_matrix_UB_31      0.0391265000
_diffrn_orient_matrix_UB_32      -0.0498860000
_diffrn_orient_matrix_UB_33      0.0397737000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            12833
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_min         3.187
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent orange'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       prism
_exptl_crystal_F_000             6328
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
The unit cell contains disordered acetonitrile
molecules which have been treated
as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON:
total Potential Solvent Accessible Void Vol is 779 Ang^3
and electron Count Voids / Cell =    94
that is approximately equal to 0.5 acetonitrile molecules
per formula unit.
;
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         12833
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0266
_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)+(0.0363P)²+31.8283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12011
_reflns_number_total             12833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00568a2.cif
_cod_data_source_block           Compound_6_7093-9151-kkm3_sq
_cod_depositor_comments
'Adding full bibliography for 7704075--7704080.cif.'
_cod_original_formula_sum        'C82 H54 F6 Ir N9 O4.50 P'
_cod_database_code               7704076
_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 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C82-C81 = C81-C82A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C82A) = Uanis(C82)
4. Others
 Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=1-FVAR(1)
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C81(H81C,H81D), C81(H81A,H81B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C29(H29), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51),
  C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72), C75(H75),
  C76(H76), C77(H77), C78(H78)
5.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C82A(H82D,H82E,H82F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.473
_oxdiff_exptl_absorpt_empirical_full_min 0.792
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.74250(2) 0.56112(2) 0.62937(2) 0.02104(4) Uani 1 1 d . . . . .
O1 O 0.92001(8) 0.6079(2) 0.83677(8) 0.0673(8) Uani 1 1 d . . . . .
O2 O 0.84720(8) 0.64719(17) 0.81646(7) 0.0510(6) Uani 1 1 d . . . . .
O3 O 0.81025(9) 0.22514(14) 0.64352(10) 0.0546(6) Uani 1 1 d . . . . .
O4 O 0.77497(8) 0.14974(12) 0.67870(7) 0.0405(5) Uani 1 1 d . . . . .
N1 N 0.78313(7) 0.51778(12) 0.59178(7) 0.0234(4) Uani 1 1 d . . . . .
N2 N 0.85439(7) 0.47239(13) 0.59602(7) 0.0265(4) Uani 1 1 d . . . . .
N3 N 0.71003(7) 0.59012(13) 0.67596(7) 0.0232(4) Uani 1 1 d . . . . .
N4 N 0.66348(7) 0.53995(14) 0.71025(7) 0.0259(4) Uani 1 1 d . . . . .
N5 N 0.74113(7) 0.67966(13) 0.59374(7) 0.0252(4) Uani 1 1 d . . . . .
N6 N 0.66323(7) 0.58097(13) 0.57978(7) 0.0236(4) Uani 1 1 d . . . . .
N7 N 0.61131(7) 0.69008(13) 0.55711(7) 0.0264(4) Uani 1 1 d . . . . .
N8 N 0.87940(8) 0.61791(15) 0.80726(7) 0.0324(5) Uani 1 1 d . . . . .
N9 N 0.78289(8) 0.21802(14) 0.66348(8) 0.0346(5) Uani 1 1 d . . . . .
C1 C 0.80908(9) 0.56577(15) 0.67998(9) 0.0247(5) Uani 1 1 d . . . . .
C2 C 0.82102(9) 0.59494(16) 0.72592(8) 0.0250(5) Uani 1 1 d . . . . .
H2 H 0.797196 0.616418 0.734652 0.030 Uiso 1 1 calc R . . . .
C3 C 0.86843(9) 0.59161(16) 0.75819(9) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.90604(10) 0.56178(17) 0.74739(9) 0.0305(6) Uani 1 1 d . . . . .
H4 H 0.937593 0.561353 0.769870 0.037 Uiso 1 1 calc R . . . .
C5 C 0.89511(9) 0.53267(17) 0.70207(9) 0.0303(5) Uani 1 1 d . . . . .
H5 H 0.919465 0.512803 0.693638 0.036 Uiso 1 1 calc R . . . .
C6 C 0.84723(9) 0.53338(16) 0.66915(8) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.82992(9) 0.50632(15) 0.61999(8) 0.0250(5) Uani 1 1 d . . . . .
C8 C 0.90363(10) 0.44175(17) 0.61512(9) 0.0322(6) Uani 1 1 d . . . . .
C9 C 0.94025(11) 0.4955(2) 0.61588(10) 0.0411(7) Uani 1 1 d . . . . .
H9 H 0.934059 0.552257 0.607153 0.049 Uiso 1 1 calc R . . . .
C10 C 0.98619(12) 0.4624(3) 0.62995(12) 0.0596(10) Uani 1 1 d . . . . .
H10 H 1.011396 0.497077 0.630774 0.072 Uiso 1 1 calc R . . . .
C11 C 0.99490(14) 0.3775(4) 0.64289(13) 0.0731(14) Uani 1 1 d . . . . .
H11 H 1.025819 0.355462 0.651881 0.088 Uiso 1 1 calc R . . . .
C12 C 0.95780(16) 0.3255(3) 0.64247(13) 0.0670(12) Uani 1 1 d . . . . .
H12 H 0.964028 0.268947 0.651573 0.080 Uiso 1 1 calc R . . . .
C13 C 0.91141(12) 0.3574(2) 0.62854(11) 0.0453(7) Uani 1 1 d . . . . .
H13 H 0.886275 0.323099 0.628229 0.054 Uiso 1 1 calc R . . . .
C14 C 0.82231(9) 0.46424(16) 0.54932(9) 0.0268(5) Uani 1 1 d . . . . .
C15 C 0.83112(10) 0.43633(16) 0.50910(10) 0.0298(6) Uani 1 1 d . . . . .
C16 C 0.87548(11) 0.40514(18) 0.51076(10) 0.0354(6) Uani 1 1 d . . . . .
H16 H 0.901470 0.399407 0.539615 0.042 Uiso 1 1 calc R . . . .
C17 C 0.88080(12) 0.38302(18) 0.47006(11) 0.0393(6) Uani 1 1 d . . . . .
H17 H 0.909999 0.361164 0.471765 0.047 Uiso 1 1 calc R . . . .
C18 C 0.84254(12) 0.39334(18) 0.42643(11) 0.0413(7) Uani 1 1 d . . . . .
H18 H 0.846644 0.380748 0.399011 0.050 Uiso 1 1 calc R . . . .
C19 C 0.79881(12) 0.42214(18) 0.42406(10) 0.0372(6) Uani 1 1 d . . . . .
H19 H 0.773518 0.428529 0.394788 0.045 Uiso 1 1 calc R . . . .
C20 C 0.79115(11) 0.44235(16) 0.46487(9) 0.0313(6) Uani 1 1 d . . . . .
C21 C 0.74391(10) 0.47015(16) 0.46174(9) 0.0306(5) Uani 1 1 d . . . . .
C22 C 0.70375(11) 0.47437(19) 0.41816(9) 0.0381(6) Uani 1 1 d . . . . .
H22 H 0.707014 0.455442 0.391223 0.046 Uiso 1 1 calc R . . . .
C23 C 0.65999(11) 0.50567(19) 0.41445(10) 0.0383(6) Uani 1 1 d . . . . .
H23 H 0.634228 0.508169 0.385259 0.046 Uiso 1 1 calc R . . . .
C24 C 0.65419(10) 0.53376(18) 0.45458(9) 0.0339(6) Uani 1 1 d . . . . .
H24 H 0.625007 0.557069 0.452009 0.041 Uiso 1 1 calc R . . . .
C25 C 0.69191(9) 0.52673(16) 0.49790(9) 0.0291(5) Uani 1 1 d . . . . .
H25 H 0.687363 0.542839 0.524637 0.035 Uiso 1 1 calc R . . . .
C26 C 0.73692(9) 0.49587(15) 0.50255(8) 0.0264(5) Uani 1 1 d . . . . .
C27 C 0.77800(9) 0.49263(15) 0.54694(8) 0.0256(5) Uani 1 1 d . . . . .
C28 C 0.74077(9) 0.44390(14) 0.65623(8) 0.0229(5) Uani 1 1 d . . . . .
C29 C 0.76302(9) 0.37061(16) 0.64945(8) 0.0271(5) Uani 1 1 d . . . . .
H29 H 0.780957 0.372381 0.631182 0.033 Uiso 1 1 calc R . . . .
C30 C 0.75823(9) 0.29481(16) 0.67019(9) 0.0282(5) Uani 1 1 d . . . . .
C31 C 0.73208(10) 0.28792(16) 0.69767(9) 0.0306(5) Uani 1 1 d . . . . .
H31 H 0.729336 0.236059 0.710742 0.037 Uiso 1 1 calc R . . . .
C32 C 0.71001(9) 0.36026(17) 0.70529(9) 0.0293(5) Uani 1 1 d . . . . .
H32 H 0.692498 0.357577 0.723935 0.035 Uiso 1 1 calc R . . . .
C33 C 0.71426(9) 0.43734(15) 0.68473(8) 0.0243(5) Uani 1 1 d . . . . .
C34 C 0.69499(8) 0.51940(16) 0.69066(8) 0.0238(5) Uani 1 1 d . . . . .
C35 C 0.63971(9) 0.47710(17) 0.72776(9) 0.0295(5) Uani 1 1 d . . . . .
C36 C 0.65470(10) 0.46628(19) 0.77598(10) 0.0349(6) Uani 1 1 d . . . . .
H36 H 0.677573 0.502317 0.796998 0.042 Uiso 1 1 calc R . . . .
C37 C 0.63474(12) 0.4005(2) 0.79205(11) 0.0453(7) Uani 1 1 d . . . . .
H37 H 0.644522 0.392218 0.824204 0.054 Uiso 1 1 calc R . . . .
C38 C 0.60030(13) 0.3468(2) 0.76070(12) 0.0500(8) Uani 1 1 d . . . . .
H38 H 0.587423 0.302542 0.771853 0.060 Uiso 1 1 calc R . . . .
C39 C 0.58524(11) 0.3595(2) 0.71265(11) 0.0463(8) Uani 1 1 d . . . . .
H39 H 0.562036 0.323975 0.691611 0.056 Uiso 1 1 calc R . . . .
C40 C 0.60476(10) 0.4253(2) 0.69585(10) 0.0372(6) Uani 1 1 d . . . . .
H40 H 0.594510 0.434395 0.663714 0.045 Uiso 1 1 calc R . . . .
C41 C 0.65912(9) 0.62815(17) 0.70940(8) 0.0263(5) Uani 1 1 d . . . . .
C42 C 0.62990(9) 0.68284(18) 0.72492(8) 0.0304(5) Uani 1 1 d . . . . .
C43 C 0.59545(10) 0.6526(2) 0.74128(10) 0.0391(6) Uani 1 1 d . . . . .
H43 H 0.590181 0.594491 0.742024 0.047 Uiso 1 1 calc R . . . .
C44 C 0.56964(11) 0.7089(2) 0.75614(11) 0.0476(8) Uani 1 1 d . . . . .
H44 H 0.546911 0.688705 0.766735 0.057 Uiso 1 1 calc R . . . .
C45 C 0.57743(11) 0.7958(2) 0.75536(11) 0.0482(8) Uani 1 1 d . . . . .
H45 H 0.560360 0.833259 0.766104 0.058 Uiso 1 1 calc R . . . .
C46 C 0.61010(11) 0.8267(2) 0.73887(10) 0.0417(7) Uani 1 1 d . . . . .
H46 H 0.614824 0.885030 0.738583 0.050 Uiso 1 1 calc R . . . .
C47 C 0.63673(10) 0.77154(18) 0.72231(9) 0.0327(6) Uani 1 1 d . . . . .
C48 C 0.67050(10) 0.80479(17) 0.70352(9) 0.0316(6) Uani 1 1 d . . . . .
C49 C 0.67737(11) 0.89304(19) 0.70019(10) 0.0395(7) Uani 1 1 d . . . . .
H49 H 0.660029 0.930865 0.710424 0.047 Uiso 1 1 calc R . . . .
C50 C 0.70878(12) 0.92466(18) 0.68236(11) 0.0426(7) Uani 1 1 d . . . . .
H50 H 0.711426 0.983013 0.679317 0.051 Uiso 1 1 calc R . . . .
C51 C 0.73695(12) 0.86871(18) 0.66871(10) 0.0392(6) Uani 1 1 d . . . . .
H51 H 0.758587 0.889910 0.656971 0.047 Uiso 1 1 calc R . . . .
C52 C 0.73241(10) 0.78216(17) 0.67279(9) 0.0315(6) Uani 1 1 d . . . . .
H52 H 0.752590 0.745452 0.665641 0.038 Uiso 1 1 calc R . . . .
C53 C 0.69782(9) 0.74865(16) 0.68754(8) 0.0278(5) Uani 1 1 d . . . . .
C54 C 0.68945(8) 0.65875(16) 0.68932(8) 0.0243(5) Uani 1 1 d . . . . .
C55 C 0.78094(10) 0.71692(17) 0.59321(9) 0.0308(5) Uani 1 1 d . . . . .
H55 H 0.810991 0.695035 0.612272 0.037 Uiso 1 1 calc R . . . .
C56 C 0.77868(11) 0.78680(18) 0.56522(10) 0.0366(6) Uani 1 1 d . . . . .
H56 H 0.806717 0.812123 0.565909 0.044 Uiso 1 1 calc R . . . .
C57 C 0.73379(11) 0.81813(18) 0.53620(10) 0.0379(6) Uani 1 1 d . . . . .
H57 H 0.731462 0.863683 0.516328 0.045 Uiso 1 1 calc R . . . .
C58 C 0.69248(11) 0.78177(17) 0.53675(9) 0.0332(6) Uani 1 1 d . . . . .
H58 H 0.662187 0.802997 0.517892 0.040 Uiso 1 1 calc R . . . .
C59 C 0.69733(9) 0.71253(15) 0.56625(8) 0.0268(5) Uani 1 1 d . . . . .
C60 C 0.65752(9) 0.66361(15) 0.56825(8) 0.0258(5) Uani 1 1 d . . . . .
C61 C 0.59313(9) 0.77607(16) 0.54503(9) 0.0291(5) Uani 1 1 d . . . . .
C62 C 0.56361(10) 0.79504(18) 0.49888(10) 0.0364(6) Uani 1 1 d . . . . .
H62 H 0.556494 0.753967 0.475531 0.044 Uiso 1 1 calc R . . . .
C63 C 0.54477(11) 0.8766(2) 0.48806(12) 0.0447(7) Uani 1 1 d . . . . .
H63 H 0.524751 0.890515 0.457267 0.054 Uiso 1 1 calc R . . . .
C64 C 0.55582(12) 0.93703(19) 0.52308(14) 0.0492(8) Uani 1 1 d . . . . .
H64 H 0.542929 0.991393 0.515721 0.059 Uiso 1 1 calc R . . . .
C65 C 0.58574(12) 0.9177(2) 0.56882(13) 0.0496(8) Uani 1 1 d . . . . .
H65 H 0.593305 0.959098 0.592033 0.059 Uiso 1 1 calc R . . . .
C66 C 0.60475(10) 0.83571(18) 0.58032(11) 0.0378(6) Uani 1 1 d . . . . .
H66 H 0.624767 0.821799 0.611107 0.045 Uiso 1 1 calc R . . . .
C67 C 0.58555(9) 0.61972(16) 0.56148(8) 0.0262(5) Uani 1 1 d . . . . .
C68 C 0.53608(9) 0.61241(17) 0.55590(8) 0.0287(5) Uani 1 1 d . . . . .
C69 C 0.50409(10) 0.68215(18) 0.54800(10) 0.0346(6) Uani 1 1 d . . . . .
H69 H 0.515049 0.737017 0.547002 0.042 Uiso 1 1 calc R . . . .
C70 C 0.45717(10) 0.6693(2) 0.54184(11) 0.0394(6) Uani 1 1 d . . . . .
H70 H 0.436448 0.715380 0.536751 0.047 Uiso 1 1 calc R . . . .
C71 C 0.44047(10) 0.5875(2) 0.54318(11) 0.0419(7) Uani 1 1 d . . . . .
H71 H 0.408303 0.578771 0.537827 0.050 Uiso 1 1 calc R . . . .
C72 C 0.47145(10) 0.51903(19) 0.55242(10) 0.0376(6) Uani 1 1 d . . . . .
H72 H 0.459813 0.464865 0.553836 0.045 Uiso 1 1 calc R . . . .
C73 C 0.52016(9) 0.52900(17) 0.55976(9) 0.0301(5) Uani 1 1 d . . . . .
C74 C 0.55319(9) 0.45553(17) 0.57032(9) 0.0289(5) Uani 1 1 d . . . . .
C75 C 0.53825(10) 0.37260(18) 0.57525(9) 0.0347(6) Uani 1 1 d . . . . .
H75 H 0.506626 0.363534 0.571746 0.042 Uiso 1 1 calc R . . . .
C76 C 0.56958(11) 0.30451(17) 0.58517(10) 0.0375(6) Uani 1 1 d . . . . .
H76 H 0.559331 0.250816 0.589688 0.045 Uiso 1 1 calc R . . . .
C77 C 0.61638(10) 0.31591(17) 0.58844(10) 0.0366(6) Uani 1 1 d . . . . .
H77 H 0.636919 0.269470 0.593886 0.044 Uiso 1 1 calc R . . . .
C78 C 0.63247(9) 0.39626(16) 0.58360(9) 0.0297(5) Uani 1 1 d . . . . .
H78 H 0.663497 0.403394 0.584956 0.036 Uiso 1 1 calc R . . . .
C79 C 0.60211(9) 0.46704(16) 0.57666(8) 0.0266(5) Uani 1 1 d . . . . .
C80 C 0.61790(9) 0.55233(15) 0.57398(8) 0.0252(5) Uani 1 1 d . . . . .
P1 P 0.93042(3) 0.75369(5) 0.62362(3) 0.03545(15) Uani 1 1 d . . . . .
F1 F 0.93338(12) 0.82396(15) 0.58854(11) 0.0938(10) Uani 1 1 d . . . . .
F2 F 0.97043(7) 0.70072(12) 0.61387(7) 0.0519(5) Uani 1 1 d . . . . .
F3 F 0.89027(8) 0.70479(19) 0.58106(9) 0.0832(8) Uani 1 1 d . . . . .
F4 F 0.92606(14) 0.68337(17) 0.65760(11) 0.1006(10) Uani 1 1 d . . . . .
F5 F 0.88965(7) 0.80862(14) 0.63139(7) 0.0568(5) Uani 1 1 d . . . . .
F6 F 0.96990(8) 0.80041(19) 0.66676(10) 0.0929(10) Uani 1 1 d . . . . .
O5 O 0.500000 0.5439(2) 0.750000 0.0667(11) Uani 1 2 d S T P A .
C81 C 0.48276(14) 0.4975(3) 0.70874(15) 0.0674(11) Uani 1 1 d D . . . .
H81C H 0.451312 0.476260 0.704875 0.081 Uiso 0.526(10) 1 calc R . . A 2
H81D H 0.503597 0.448301 0.714138 0.081 Uiso 0.526(10) 1 calc R . . A 2
H81A H 0.457721 0.458331 0.707976 0.081 Uiso 0.474(10) 1 calc R . . A 1
H81B H 0.508486 0.465744 0.705058 0.081 Uiso 0.474(10) 1 calc R . . A 1
C82 C 0.4619(5) 0.5675(8) 0.6693(4) 0.073(2) Uani 0.474(10) 1 d D . . A 1
H82A H 0.431996 0.588660 0.668981 0.110 Uiso 0.474(10) 1 calc GR . . A 1
H82B H 0.456450 0.543117 0.639321 0.110 Uiso 0.474(10) 1 calc GR . . A 1
H82C H 0.484550 0.613410 0.675784 0.110 Uiso 0.474(10) 1 calc GR . . A 1
C82A C 0.4774(4) 0.5311(8) 0.6653(3) 0.073(2) Uani 0.526(10) 1 d D . . A 2
H82D H 0.462732 0.586206 0.661278 0.110 Uiso 0.526(10) 1 calc GR . . A 2
H82E H 0.457414 0.494104 0.640571 0.110 Uiso 0.526(10) 1 calc GR . . A 2
H82F H 0.508540 0.536048 0.664052 0.110 Uiso 0.526(10) 1 calc GR . . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Ir1 N5 83.78(8) . . ?
N1 Ir1 N6 110.83(7) . . ?
N3 Ir1 N1 170.03(8) . . ?
N3 Ir1 N5 104.32(8) . . ?
N3 Ir1 N6 77.32(7) . . ?
N5 Ir1 N6 74.85(8) . . ?
C1 Ir1 N1 79.65(9) . . ?
C1 Ir1 N3 93.04(9) . . ?
C1 Ir1 N5 100.21(9) . . ?
C1 Ir1 N6 167.43(9) . . ?
C1 Ir1 C28 83.94(9) . . ?
C28 Ir1 N1 92.88(9) . . ?
C28 Ir1 N3 79.53(9) . . ?
C28 Ir1 N5 174.08(8) . . ?
C28 Ir1 N6 101.94(9) . . ?
C7 N1 Ir1 112.09(15) . . ?
C7 N1 C27 106.2(2) . . ?
C27 N1 Ir1 141.65(17) . . ?
C7 N2 C8 127.3(2) . . ?
C7 N2 C14 107.6(2) . . ?
C14 N2 C8 124.8(2) . . ?
C34 N3 Ir1 111.63(16) . . ?
C34 N3 C54 106.7(2) . . ?
C54 N3 Ir1 139.80(17) . . ?
C34 N4 C35 123.2(2) . . ?
C34 N4 C41 107.8(2) . . ?
C41 N4 C35 129.0(2) . . ?
C55 N5 Ir1 123.30(18) . . ?
C55 N5 C59 118.6(2) . . ?
C59 N5 Ir1 117.63(16) . . ?
C60 N6 Ir1 107.42(16) . . ?
C60 N6 C80 105.4(2) . . ?
C80 N6 Ir1 139.25(16) . . ?
C60 N7 C61 126.4(2) . . ?
C60 N7 C67 106.9(2) . . ?
C67 N7 C61 126.7(2) . . ?
O1 N8 C3 118.8(2) . . ?
O2 N8 O1 122.6(2) . . ?
O2 N8 C3 118.6(2) . . ?
O3 N9 O4 123.3(2) . . ?
O3 N9 C30 118.7(2) . . ?
O4 N9 C30 118.1(2) . . ?
C2 C1 Ir1 125.42(19) . . ?
C2 C1 C6 117.2(2) . . ?
C6 C1 Ir1 117.35(18) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 N8 118.3(2) . . ?
C2 C3 C4 123.3(2) . . ?
C4 C3 N8 118.3(2) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 111.5(2) . . ?
C5 C6 C1 122.1(2) . . ?
C5 C6 C7 126.3(2) . . ?
N1 C7 N2 111.1(2) . . ?
N1 C7 C6 118.9(2) . . ?
N2 C7 C6 130.0(2) . . ?
C9 C8 N2 119.2(3) . . ?
C13 C8 N2 117.8(3) . . ?
C13 C8 C9 122.8(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 118.1(3) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
N2 C14 C15 129.5(2) . . ?
C27 C14 N2 106.4(2) . . ?
C27 C14 C15 124.1(2) . . ?
C16 C15 C14 125.2(3) . . ?
C16 C15 C20 119.1(2) . . ?
C20 C15 C14 115.7(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C15 C20 C21 121.0(2) . . ?
C19 C20 C15 118.0(3) . . ?
C19 C20 C21 121.1(3) . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 C26 117.5(3) . . ?
C26 C21 C20 121.1(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C27 117.5(2) . . ?
C25 C26 C21 119.5(2) . . ?
C25 C26 C27 122.9(2) . . ?
N1 C27 C26 130.8(2) . . ?
C14 C27 N1 108.7(2) . . ?
C14 C27 C26 120.5(2) . . ?
C29 C28 Ir1 126.53(19) . . ?
C29 C28 C33 117.6(2) . . ?
C33 C28 Ir1 115.88(17) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 N9 118.9(2) . . ?
C31 C30 N9 118.0(2) . . ?
C31 C30 C29 123.1(2) . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.4(2) . . ?
C32 C31 H31 120.8 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C34 111.7(2) . . ?
C32 C33 C28 121.8(2) . . ?
C32 C33 C34 126.5(2) . . ?
N3 C34 N4 110.3(2) . . ?
N3 C34 C33 118.8(2) . . ?
N4 C34 C33 130.9(2) . . ?
C36 C35 N4 119.4(2) . . ?
C40 C35 N4 118.9(2) . . ?
C40 C35 C36 121.6(3) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.5(3) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 119.0(3) . . ?
C35 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N4 C41 C42 130.6(2) . . ?
C54 C41 N4 106.2(2) . . ?
C54 C41 C42 123.1(2) . . ?
C43 C42 C41 123.8(3) . . ?
C43 C42 C47 119.8(3) . . ?
C47 C42 C41 116.3(2) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.3(3) . . ?
C47 C46 H46 119.4 . . ?
C42 C47 C48 121.1(2) . . ?
C46 C47 C42 117.8(3) . . ?
C46 C47 C48 121.2(3) . . ?
C49 C48 C47 121.8(3) . . ?
C49 C48 C53 117.4(3) . . ?
C53 C48 C47 120.8(2) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.1(3) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.9(3) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.0(3) . . ?
C53 C52 H52 119.5 . . ?
C48 C53 C54 117.3(2) . . ?
C52 C53 C48 119.5(2) . . ?
C52 C53 C54 123.1(2) . . ?
N3 C54 C53 130.1(2) . . ?
C41 C54 N3 108.7(2) . . ?
C41 C54 C53 121.1(2) . . ?
N5 C55 H55 118.9 . . ?
N5 C55 C56 122.3(3) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 H56 120.7 . . ?
C57 C56 C55 118.6(3) . . ?
C57 C56 H56 120.7 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(3) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.8 . . ?
C57 C58 C59 118.4(3) . . ?
C59 C58 H58 120.8 . . ?
N5 C59 C58 122.0(2) . . ?
N5 C59 C60 112.9(2) . . ?
C58 C59 C60 124.9(2) . . ?
N6 C60 N7 111.9(2) . . ?
N6 C60 C59 120.3(2) . . ?
N7 C60 C59 127.7(2) . . ?
C62 C61 N7 119.3(2) . . ?
C66 C61 N7 118.7(2) . . ?
C66 C61 C62 122.0(3) . . ?
C61 C62 H62 120.6 . . ?
C61 C62 C63 118.8(3) . . ?
C63 C62 H62 120.6 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.8(3) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 118.5(3) . . ?
C61 C66 H66 120.7 . . ?
C65 C66 H66 120.7 . . ?
N7 C67 C68 130.4(2) . . ?
C80 C67 N7 106.0(2) . . ?
C80 C67 C68 123.7(2) . . ?
C69 C68 C67 124.3(2) . . ?
C69 C68 C73 119.9(2) . . ?
C73 C68 C67 115.8(2) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.5(3) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.1(3) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.3(3) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 119.1 . . ?
C71 C72 C73 121.8(3) . . ?
C73 C72 H72 119.1 . . ?
C68 C73 C74 121.3(2) . . ?
C72 C73 C68 117.3(2) . . ?
C72 C73 C74 121.4(3) . . ?
C75 C74 C73 122.1(2) . . ?
C75 C74 C79 117.6(2) . . ?
C79 C74 C73 120.3(2) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.4(3) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.3(3) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.1(3) . . ?
C78 C77 H77 119.9 . . ?
C77 C78 H78 119.9 . . ?
C77 C78 C79 120.3(3) . . ?
C79 C78 H78 119.9 . . ?
C74 C79 C80 117.5(2) . . ?
C78 C79 C74 120.0(2) . . ?
C78 C79 C80 122.5(2) . . ?
N6 C80 C67 109.8(2) . . ?
N6 C80 C79 129.1(2) . . ?
C67 C80 C79 121.0(2) . . ?
F1 P1 F2 88.70(12) . . ?
F1 P1 F3 90.07(18) . . ?
F1 P1 F5 89.22(12) . . ?
F2 P1 F5 177.71(12) . . ?
F3 P1 F2 88.55(11) . . ?
F3 P1 F5 90.48(11) . . ?
F4 P1 F1 178.5(2) . . ?
F4 P1 F2 91.96(13) . . ?
F4 P1 F3 88.61(18) . . ?
F4 P1 F5 90.09(14) . . ?
F4 P1 F6 89.81(19) . . ?
F6 P1 F1 91.51(19) . . ?
F6 P1 F2 91.75(12) . . ?
F6 P1 F3 178.40(19) . . ?
F6 P1 F5 89.28(12) . . ?
C81 O5 C81 116.3(5) 2_656 . ?
O5 C81 H81C 106.5 . . ?
O5 C81 H81D 106.5 . . ?
O5 C81 H81A 111.0 . . ?
O5 C81 H81B 111.0 . . ?
O5 C81 C82 103.6(5) . . ?
O5 C81 C82A 123.4(6) . . ?
H81C C81 H81D 106.5 . . ?
H81A C81 H81B 109.0 . . ?
C82 C81 H81A 111.0 . . ?
C82 C81 H81B 111.0 . . ?
C82A C81 H81C 106.5 . . ?
C82A C81 H81D 106.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C82A H82D 109.5 . . ?
C81 C82A H82E 109.5 . . ?
C81 C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
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 2.120(2) . ?
Ir1 N3 2.100(2) . ?
Ir1 N5 2.161(2) . ?
Ir1 N6 2.294(2) . ?
Ir1 C1 2.000(3) . ?
Ir1 C28 2.034(2) . ?
O1 N8 1.213(3) . ?
O2 N8 1.211(3) . ?
O3 N9 1.222(3) . ?
O4 N9 1.236(3) . ?
N1 C7 1.346(3) . ?
N1 C27 1.396(3) . ?
N2 C7 1.353(3) . ?
N2 C8 1.448(3) . ?
N2 C14 1.391(3) . ?
N3 C34 1.349(3) . ?
N3 C54 1.391(3) . ?
N4 C34 1.360(3) . ?
N4 C35 1.451(3) . ?
N4 C41 1.394(3) . ?
N5 C55 1.346(3) . ?
N5 C59 1.359(3) . ?
N6 C60 1.342(3) . ?
N6 C80 1.386(3) . ?
N7 C60 1.364(3) . ?
N7 C61 1.452(3) . ?
N7 C67 1.392(3) . ?
N8 C3 1.483(3) . ?
N9 C30 1.479(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.421(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C3 C4 1.391(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(4) . ?
C6 C7 1.465(3) . ?
C8 C9 1.387(4) . ?
C8 C13 1.383(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.447(4) . ?
C14 C27 1.387(4) . ?
C15 C16 1.411(4) . ?
C15 C20 1.424(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.413(4) . ?
C20 C21 1.461(4) . ?
C21 C22 1.413(4) . ?
C21 C26 1.425(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.398(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(4) . ?
C26 C27 1.441(3) . ?
C28 C29 1.394(3) . ?
C28 C33 1.417(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(4) . ?
C30 C31 1.382(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.401(3) . ?
C33 C34 1.459(3) . ?
C35 C36 1.390(4) . ?
C35 C40 1.387(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.393(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.449(4) . ?
C41 C54 1.387(4) . ?
C42 C43 1.413(4) . ?
C42 C47 1.418(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.378(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.373(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.414(4) . ?
C47 C48 1.462(4) . ?
C48 C49 1.414(4) . ?
C48 C53 1.428(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.371(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.404(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.403(4) . ?
C53 C54 1.442(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.387(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.386(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.381(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.393(4) . ?
C59 C60 1.452(4) . ?
C61 C62 1.384(4) . ?
C61 C66 1.377(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.381(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.378(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.399(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.441(4) . ?
C67 C80 1.389(3) . ?
C68 C69 1.419(4) . ?
C68 C73 1.420(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.370(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.390(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.380(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.408(4) . ?
C73 C74 1.477(4) . ?
C74 C75 1.410(4) . ?
C74 C79 1.425(4) . ?
C75 H75 0.9300 . ?
C75 C76 1.381(4) . ?
C76 H76 0.9300 . ?
C76 C77 1.391(4) . ?
C77 H77 0.9300 . ?
C77 C78 1.385(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.405(4) . ?
C79 C80 1.438(3) . ?
P1 F1 1.580(2) . ?
P1 F2 1.5962(19) . ?
P1 F3 1.590(2) . ?
P1 F4 1.571(3) . ?
P1 F5 1.6023(19) . ?
P1 F6 1.575(2) . ?
O5 C81 1.382(4) 2_656 ?
O5 C81 1.382(4) . ?
C81 H81C 0.9700 . ?
C81 H81D 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.578(12) . ?
C81 C82A 1.399(10) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C82A H82D 0.9600 . ?
C82A H82E 0.9600 . ?
C82A H82F 0.9600 . ?
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 C7 N2 175.18(16) . . . . ?
Ir1 N1 C7 C6 -7.0(3) . . . . ?
Ir1 N1 C27 C14 -174.9(2) . . . . ?
Ir1 N1 C27 C26 8.1(4) . . . . ?
Ir1 N3 C34 N4 -164.00(15) . . . . ?
Ir1 N3 C34 C33 17.3(3) . . . . ?
Ir1 N3 C54 C41 157.96(19) . . . . ?
Ir1 N3 C54 C53 -26.2(4) . . . . ?
Ir1 N5 C55 C56 171.40(19) . . . . ?
Ir1 N5 C59 C58 -170.80(19) . . . . ?
Ir1 N5 C59 C60 4.2(3) . . . . ?
Ir1 N6 C60 N7 -153.17(16) . . . . ?
Ir1 N6 C60 C59 30.1(3) . . . . ?
Ir1 N6 C80 C67 139.3(2) . . . . ?
Ir1 N6 C80 C79 -44.5(4) . . . . ?
Ir1 C1 C2 C3 177.40(19) . . . . ?
Ir1 C1 C6 C5 -179.3(2) . . . . ?
Ir1 C1 C6 C7 3.5(3) . . . . ?
Ir1 C28 C29 C30 -179.74(18) . . . . ?
Ir1 C28 C33 C32 179.78(18) . . . . ?
Ir1 C28 C33 C34 -2.6(3) . . . . ?
O1 N8 C3 C2 173.3(3) . . . . ?
O1 N8 C3 C4 -4.3(4) . . . . ?
O2 N8 C3 C2 -5.4(4) . . . . ?
O2 N8 C3 C4 177.0(3) . . . . ?
O3 N9 C30 C29 6.5(4) . . . . ?
O3 N9 C30 C31 -172.3(2) . . . . ?
O4 N9 C30 C29 -173.9(2) . . . . ?
O4 N9 C30 C31 7.2(3) . . . . ?
N2 C8 C9 C10 -173.8(3) . . . . ?
N2 C8 C13 C12 173.7(3) . . . . ?
N2 C14 C15 C16 5.0(4) . . . . ?
N2 C14 C15 C20 -174.5(2) . . . . ?
N2 C14 C27 N1 0.0(3) . . . . ?
N2 C14 C27 C26 177.4(2) . . . . ?
N4 C35 C36 C37 -173.9(3) . . . . ?
N4 C35 C40 C39 173.8(3) . . . . ?
N4 C41 C42 C43 -5.8(4) . . . . ?
N4 C41 C42 C47 175.3(2) . . . . ?
N4 C41 C54 N3 3.0(3) . . . . ?
N4 C41 C54 C53 -173.3(2) . . . . ?
N5 C55 C56 C57 -1.2(4) . . . . ?
N5 C59 C60 N6 -24.8(3) . . . . ?
N5 C59 C60 N7 159.0(2) . . . . ?
N7 C61 C62 C63 177.3(3) . . . . ?
N7 C61 C66 C65 -177.7(3) . . . . ?
N7 C67 C68 C69 -5.5(4) . . . . ?
N7 C67 C68 C73 175.8(2) . . . . ?
N7 C67 C80 N6 3.2(3) . . . . ?
N7 C67 C80 C79 -173.4(2) . . . . ?
N8 C3 C4 C5 176.4(2) . . . . ?
N9 C30 C31 C32 178.1(2) . . . . ?
C1 C2 C3 N8 -176.2(2) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C6 C7 N1 2.6(3) . . . . ?
C1 C6 C7 N2 -180.0(2) . . . . ?
C2 C1 C6 C5 -2.0(4) . . . . ?
C2 C1 C6 C7 -179.2(2) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
C4 C5 C6 C7 178.9(3) . . . . ?
C5 C6 C7 N1 -174.4(2) . . . . ?
C5 C6 C7 N2 3.0(4) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C7 N1 C27 C14 1.4(3) . . . . ?
C7 N1 C27 C26 -175.7(2) . . . . ?
C7 N2 C8 C9 -95.3(3) . . . . ?
C7 N2 C8 C13 89.6(3) . . . . ?
C7 N2 C14 C15 175.8(3) . . . . ?
C7 N2 C14 C27 -1.4(3) . . . . ?
C8 N2 C7 N1 -172.1(2) . . . . ?
C8 N2 C7 C6 10.4(4) . . . . ?
C8 N2 C14 C15 -9.6(4) . . . . ?
C8 N2 C14 C27 173.2(2) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C8 C13 C12 -1.2(5) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C8 0.2(5) . . . . ?
C13 C8 C9 C10 1.1(4) . . . . ?
C14 N2 C7 N1 2.3(3) . . . . ?
C14 N2 C7 C6 -175.2(2) . . . . ?
C14 N2 C8 C9 91.2(3) . . . . ?
C14 N2 C8 C13 -83.9(3) . . . . ?
C14 C15 C16 C17 -177.5(3) . . . . ?
C14 C15 C20 C19 175.2(2) . . . . ?
C14 C15 C20 C21 -3.6(3) . . . . ?
C15 C14 C27 N1 -177.4(2) . . . . ?
C15 C14 C27 C26 0.0(4) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C15 C20 C21 C22 -178.5(2) . . . . ?
C15 C20 C21 C26 3.0(4) . . . . ?
C16 C15 C20 C19 -4.3(4) . . . . ?
C16 C15 C20 C21 176.8(2) . . . . ?
C16 C17 C18 C19 -2.8(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C15 3.3(4) . . . . ?
C18 C19 C20 C21 -177.9(3) . . . . ?
C19 C20 C21 C22 2.7(4) . . . . ?
C19 C20 C21 C26 -175.8(2) . . . . ?
C20 C15 C16 C17 2.0(4) . . . . ?
C20 C21 C22 C23 -175.7(3) . . . . ?
C20 C21 C26 C25 176.3(2) . . . . ?
C20 C21 C26 C27 -0.6(4) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C21 C26 C27 N1 175.9(2) . . . . ?
C21 C26 C27 C14 -0.9(3) . . . . ?
C22 C21 C26 C25 -2.3(4) . . . . ?
C22 C21 C26 C27 -179.2(2) . . . . ?
C22 C23 C24 C25 -2.6(4) . . . . ?
C23 C24 C25 C26 3.2(4) . . . . ?
C24 C25 C26 C21 -0.7(4) . . . . ?
C24 C25 C26 C27 176.0(2) . . . . ?
C25 C26 C27 N1 -0.9(4) . . . . ?
C25 C26 C27 C14 -177.7(2) . . . . ?
C26 C21 C22 C23 3.0(4) . . . . ?
C27 N1 C7 N2 -2.3(3) . . . . ?
C27 N1 C7 C6 175.5(2) . . . . ?
C27 C14 C15 C16 -178.3(3) . . . . ?
C27 C14 C15 C20 2.2(4) . . . . ?
C28 C29 C30 N9 -178.7(2) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C28 C33 C34 N3 -10.2(3) . . . . ?
C28 C33 C34 N4 171.4(2) . . . . ?
C29 C28 C33 C32 -0.4(4) . . . . ?
C29 C28 C33 C34 177.2(2) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C31 C32 C33 C28 -0.2(4) . . . . ?
C31 C32 C33 C34 -177.5(2) . . . . ?
C32 C33 C34 N3 167.3(2) . . . . ?
C32 C33 C34 N4 -11.1(4) . . . . ?
C33 C28 C29 C30 0.5(3) . . . . ?
C34 N3 C54 C41 -4.1(3) . . . . ?
C34 N3 C54 C53 171.7(2) . . . . ?
C34 N4 C35 C36 105.9(3) . . . . ?
C34 N4 C35 C40 -69.8(3) . . . . ?
C34 N4 C41 C42 178.8(2) . . . . ?
C34 N4 C41 C54 -0.8(3) . . . . ?
C35 N4 C34 N3 177.7(2) . . . . ?
C35 N4 C34 C33 -3.8(4) . . . . ?
C35 N4 C41 C42 -0.7(4) . . . . ?
C35 N4 C41 C54 179.8(2) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C35 C40 C39 -1.8(5) . . . . ?
C36 C37 C38 C39 -0.7(6) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C38 C39 C40 C35 0.7(5) . . . . ?
C40 C35 C36 C37 1.6(5) . . . . ?
C41 N4 C34 N3 -1.8(3) . . . . ?
C41 N4 C34 C33 176.7(2) . . . . ?
C41 N4 C35 C36 -74.7(4) . . . . ?
C41 N4 C35 C40 109.6(3) . . . . ?
C41 C42 C43 C44 179.0(3) . . . . ?
C41 C42 C47 C46 -177.6(2) . . . . ?
C41 C42 C47 C48 1.8(3) . . . . ?
C42 C41 C54 N3 -176.6(2) . . . . ?
C42 C41 C54 C53 7.1(4) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
C42 C47 C48 C49 179.3(2) . . . . ?
C42 C47 C48 C53 -0.4(4) . . . . ?
C43 C42 C47 C46 3.4(4) . . . . ?
C43 C42 C47 C48 -177.2(2) . . . . ?
C43 C44 C45 C46 1.4(5) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C45 C46 C47 C42 -2.3(4) . . . . ?
C45 C46 C47 C48 178.2(3) . . . . ?
C46 C47 C48 C49 -1.3(4) . . . . ?
C46 C47 C48 C53 179.0(2) . . . . ?
C47 C42 C43 C44 -2.1(4) . . . . ?
C47 C48 C49 C50 -179.6(3) . . . . ?
C47 C48 C53 C52 -175.5(2) . . . . ?
C47 C48 C53 C54 2.0(3) . . . . ?
C48 C49 C50 C51 -2.9(5) . . . . ?
C48 C53 C54 N3 179.3(2) . . . . ?
C48 C53 C54 C41 -5.3(3) . . . . ?
C49 C48 C53 C52 4.7(4) . . . . ?
C49 C48 C53 C54 -177.7(2) . . . . ?
C49 C50 C51 C52 0.8(5) . . . . ?
C50 C51 C52 C53 4.1(4) . . . . ?
C51 C52 C53 C48 -6.9(4) . . . . ?
C51 C52 C53 C54 175.7(2) . . . . ?
C52 C53 C54 N3 -3.2(4) . . . . ?
C52 C53 C54 C41 172.2(2) . . . . ?
C53 C48 C49 C50 0.1(4) . . . . ?
C54 N3 C34 N4 3.6(3) . . . . ?
C54 N3 C34 C33 -175.1(2) . . . . ?
C54 C41 C42 C43 173.7(2) . . . . ?
C54 C41 C42 C47 -5.2(3) . . . . ?
C55 N5 C59 C58 1.8(4) . . . . ?
C55 N5 C59 C60 176.9(2) . . . . ?
C55 C56 C57 C58 2.3(4) . . . . ?
C56 C57 C58 C59 -1.3(4) . . . . ?
C57 C58 C59 N5 -0.8(4) . . . . ?
C57 C58 C59 C60 -175.2(2) . . . . ?
C58 C59 C60 N6 150.0(2) . . . . ?
C58 C59 C60 N7 -26.2(4) . . . . ?
C59 N5 C55 C56 -0.8(4) . . . . ?
C60 N6 C80 C67 -3.4(3) . . . . ?
C60 N6 C80 C79 172.8(2) . . . . ?
C60 N7 C61 C62 107.3(3) . . . . ?
C60 N7 C61 C66 -74.6(3) . . . . ?
C60 N7 C67 C68 177.1(2) . . . . ?
C60 N7 C67 C80 -1.7(3) . . . . ?
C61 N7 C60 N6 177.2(2) . . . . ?
C61 N7 C60 C59 -6.4(4) . . . . ?
C61 N7 C67 C68 -0.5(4) . . . . ?
C61 N7 C67 C80 -179.3(2) . . . . ?
C61 C62 C63 C64 0.3(5) . . . . ?
C62 C61 C66 C65 0.3(5) . . . . ?
C62 C63 C64 C65 0.5(5) . . . . ?
C63 C64 C65 C66 -0.9(5) . . . . ?
C64 C65 C66 C61 0.5(5) . . . . ?
C66 C61 C62 C63 -0.7(4) . . . . ?
C67 N7 C60 N6 -0.4(3) . . . . ?
C67 N7 C60 C59 176.1(2) . . . . ?
C67 N7 C61 C62 -75.6(3) . . . . ?
C67 N7 C61 C66 102.5(3) . . . . ?
C67 C68 C69 C70 178.3(3) . . . . ?
C67 C68 C73 C72 -177.2(2) . . . . ?
C67 C68 C73 C74 1.8(3) . . . . ?
C68 C67 C80 N6 -175.7(2) . . . . ?
C68 C67 C80 C79 7.7(4) . . . . ?
C68 C69 C70 C71 -0.1(4) . . . . ?
C68 C73 C74 C75 178.6(2) . . . . ?
C68 C73 C74 C79 -0.3(4) . . . . ?
C69 C68 C73 C72 4.0(4) . . . . ?
C69 C68 C73 C74 -176.9(2) . . . . ?
C69 C70 C71 C72 2.4(5) . . . . ?
C70 C71 C72 C73 -1.3(5) . . . . ?
C71 C72 C73 C68 -1.8(4) . . . . ?
C71 C72 C73 C74 179.1(3) . . . . ?
C72 C73 C74 C75 -2.3(4) . . . . ?
C72 C73 C74 C79 178.7(2) . . . . ?
C73 C68 C69 C70 -3.1(4) . . . . ?
C73 C74 C75 C76 -179.9(3) . . . . ?
C73 C74 C79 C78 -175.8(2) . . . . ?
C73 C74 C79 C80 2.1(3) . . . . ?
C74 C75 C76 C77 -2.9(4) . . . . ?
C74 C79 C80 N6 178.5(2) . . . . ?
C74 C79 C80 C67 -5.7(4) . . . . ?
C75 C74 C79 C78 5.2(4) . . . . ?
C75 C74 C79 C80 -176.9(2) . . . . ?
C75 C76 C77 C78 2.6(4) . . . . ?
C76 C77 C78 C79 1.8(4) . . . . ?
C77 C78 C79 C74 -5.7(4) . . . . ?
C77 C78 C79 C80 176.5(2) . . . . ?
C78 C79 C80 N6 -3.7(4) . . . . ?
C78 C79 C80 C67 172.1(2) . . . . ?
C79 C74 C75 C76 -1.0(4) . . . . ?
C80 N6 C60 N7 2.3(3) . . . . ?
C80 N6 C60 C59 -174.4(2) . . . . ?
C80 C67 C68 C69 173.1(2) . . . . ?
C80 C67 C68 C73 -5.6(4) . . . . ?
C81 O5 C81 C82 175.0(6) 2_656 . . . ?
C81 O5 C81 C82A -160.5(7) 2_656 . . . ?
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 0.000 0.543 0.250 15 1 ' '
2 0.000 0.321 0.250 23 1 ' '
3 0.000 0.457 0.750 14 1 ' '
4 0.000 0.679 0.750 23 1 ' '
5 0.250 0.750 0.500 157 22 ' '
6 0.250 0.250 1.000 157 22 ' '
7 0.500 0.821 0.250 23 1 ' '
8 0.500 0.179 0.750 23 1 ' '
9 0.500 0.043 0.250 15 1 ' '
10 0.500 0.957 0.750 14 1 ' '
11 0.750 0.250 0.500 157 22 ' '
12 0.750 0.750 1.000 157 22 ' '
