#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/78/7117843.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_7117843
loop_
_publ_author_name
'Chaojie Xu'
'Aurelie Guenet'
'Nathalie Kyritsakas'
'Jean-Marc Planeix'
'Mir Wais Hosseini'
_publ_section_title
;
 Molecular tectonics: heterometallic (Ir,Cu) grid-type coordination
 networks based on cyclometallated Ir(III) chiral metallatectons
;
_journal_name_full               Chem.Commun.
_journal_page_first              14785
_journal_paper_doi               10.1039/C5cc06427A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C46 H30 Ir N6 , P F6, H2 O'
_chemical_formula_sum            'C46 H32 F6 Ir N6 O P'
_chemical_formula_weight         1021.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-16 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                104.5710(10)
_cell_angle_beta                 106.4530(10)
_cell_angle_gamma                93.4910(10)
_cell_formula_units_Z            4
_cell_length_a                   13.9900(3)
_cell_length_b                   15.4250(3)
_cell_length_c                   23.9686(7)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.25
_cell_volume                     4752.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24960
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_correction_T_min  0.8450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details          ' '
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1160
_refine_ls_number_reflns         24960
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0501P)²+0.8248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                17194
_reflns_number_total             24960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc06427a2.cif.txt
_cod_data_source_block           rac-Ir(ppy)2(1)PF6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.181889(11) 0.279454(11) 0.119615(7) 0.02273(5) Uani 1 1 d . . .
N1 N 0.1564(3) 0.1577(2) 0.13550(17) 0.0268(8) Uani 1 1 d . . .
C1 C 0.0708(3) 0.0991(3) 0.1077(2) 0.0306(10) Uani 1 1 d . . .
H1 H 0.0215 0.1107 0.0749 0.037 Uiso 1 1 calc R . .
C2 C 0.0523(4) 0.0223(3) 0.1253(2) 0.0404(12) Uani 1 1 d . . .
H2 H -0.0086 -0.0183 0.1050 0.049 Uiso 1 1 calc R . .
C3 C 0.1239(4) 0.0064(3) 0.1727(3) 0.0488(14) Uani 1 1 d . . .
H3 H 0.1124 -0.0451 0.1862 0.059 Uiso 1 1 calc R . .
C4 C 0.2119(4) 0.0649(4) 0.2005(3) 0.0496(14) Uani 1 1 d . . .
H4 H 0.2625 0.0529 0.2325 0.060 Uiso 1 1 calc R . .
C5 C 0.2279(3) 0.1415(3) 0.1823(2) 0.0338(11) Uani 1 1 d . . .
C6 C 0.3173(4) 0.2105(3) 0.2079(2) 0.0386(12) Uani 1 1 d . . .
C7 C 0.4036(4) 0.2036(4) 0.2524(3) 0.0622(18) Uani 1 1 d . . .
H7 H 0.4064 0.1518 0.2671 0.075 Uiso 1 1 calc R . .
C8 C 0.4835(5) 0.2704(5) 0.2749(3) 0.079(2) Uani 1 1 d . . .
H8 H 0.5415 0.2667 0.3061 0.095 Uiso 1 1 calc R . .
C9 C 0.4789(4) 0.3442(4) 0.2514(3) 0.0652(18) Uani 1 1 d . . .
H9 H 0.5355 0.3903 0.2663 0.078 Uiso 1 1 calc R . .
C10 C 0.3955(4) 0.3529(4) 0.2075(2) 0.0443(13) Uani 1 1 d . . .
H10 H 0.3950 0.4044 0.1925 0.053 Uiso 1 1 calc R . .
C11 C 0.3100(3) 0.2849(3) 0.1845(2) 0.0327(11) Uani 1 1 d . . .
N2 N 0.2144(3) 0.4094(2) 0.11811(17) 0.0280(8) Uani 1 1 d . . .
C12 C 0.2567(3) 0.4334(3) 0.0788(2) 0.0341(11) Uani 1 1 d . . .
H12 H 0.2689 0.3870 0.0482 0.041 Uiso 1 1 calc R . .
C13 C 0.2827(4) 0.5223(4) 0.0814(3) 0.0496(15) Uani 1 1 d . . .
H13 H 0.3134 0.5367 0.0536 0.059 Uiso 1 1 calc R . .
C14 C 0.2635(4) 0.5892(4) 0.1246(3) 0.0614(18) Uani 1 1 d . . .
H14 H 0.2816 0.6511 0.1279 0.074 Uiso 1 1 calc R . .
C15 C 0.2172(5) 0.5651(3) 0.1636(3) 0.0588(17) Uani 1 1 d . . .
H15 H 0.2015 0.6113 0.1928 0.071 Uiso 1 1 calc R . .
C16 C 0.1929(4) 0.4742(3) 0.1609(2) 0.0394(12) Uani 1 1 d . . .
C17 C 0.1468(3) 0.4398(3) 0.1995(2) 0.0350(11) Uani 1 1 d . . .
C18 C 0.1222(4) 0.4954(4) 0.2480(3) 0.0543(15) Uani 1 1 d . . .
H18 H 0.1339 0.5594 0.2564 0.065 Uiso 1 1 calc R . .
C19 C 0.0810(5) 0.4573(4) 0.2835(3) 0.0633(18) Uani 1 1 d . . .
H19 H 0.0651 0.4950 0.3166 0.076 Uiso 1 1 calc R . .
C20 C 0.0627(5) 0.3640(4) 0.2710(3) 0.0547(15) Uani 1 1 d . . .
H20 H 0.0335 0.3373 0.2951 0.066 Uiso 1 1 calc R . .
C21 C 0.0878(4) 0.3096(3) 0.2225(2) 0.0404(12) Uani 1 1 d . . .
H21 H 0.0740 0.2457 0.2137 0.048 Uiso 1 1 calc R . .
C22 C 0.1317(3) 0.3453(3) 0.1870(2) 0.0297(10) Uani 1 1 d . . .
C23 C -0.3955(3) 0.3413(3) 0.0015(3) 0.0386(12) Uani 1 1 d . . .
C24 C -0.4127(4) 0.3923(4) 0.0532(3) 0.0631(18) Uani 1 1 d . . .
H24 H -0.3596 0.4124 0.0905 0.076 Uiso 1 1 calc R . .
C25 C -0.5087(5) 0.4136(5) 0.0498(3) 0.074(2) Uani 1 1 d . . .
H25 H -0.5189 0.4494 0.0856 0.089 Uiso 1 1 calc R . .
N3 N -0.5862(3) 0.3874(4) 0.0004(3) 0.0595(14) Uani 1 1 d . . .
C26 C -0.5689(4) 0.3402(4) -0.0495(3) 0.0554(16) Uani 1 1 d . . .
H26 H -0.6233 0.3217 -0.0862 0.066 Uiso 1 1 calc R . .
C27 C -0.4755(4) 0.3167(4) -0.0504(3) 0.0462(13) Uani 1 1 d . . .
H27 H -0.4669 0.2832 -0.0873 0.055 Uiso 1 1 calc R . .
C28 C -0.2972(4) 0.3160(3) 0.0019(2) 0.0389(12) Uani 1 1 d . . .
C29 C -0.2182(3) 0.2961(3) 0.0009(2) 0.0350(11) Uani 1 1 d . . .
C30 C -0.1230(3) 0.2722(3) -0.0041(2) 0.0323(11) Uani 1 1 d . . .
C31 C -0.0400(3) 0.2829(3) 0.0467(2) 0.0268(10) Uani 1 1 d . . .
H31 H -0.0475 0.3072 0.0855 0.032 Uiso 1 1 calc R . .
N4 N 0.0495(2) 0.2608(2) 0.04384(16) 0.0229(8) Uani 1 1 d . . .
C32 C 0.0615(3) 0.2261(3) -0.0111(2) 0.0254(9) Uani 1 1 d . . .
C33 C -0.0174(3) 0.2141(3) -0.0645(2) 0.0319(10) Uani 1 1 d . . .
H33 H -0.0073 0.1912 -0.1027 0.038 Uiso 1 1 calc R . .
C34 C -0.1105(3) 0.2357(3) -0.0612(2) 0.0379(12) Uani 1 1 d . . .
H34 H -0.1655 0.2260 -0.0971 0.045 Uiso 1 1 calc R . .
C35 C 0.1616(3) 0.2018(3) -0.01102(19) 0.0243(9) Uani 1 1 d . . .
N5 N 0.2297(2) 0.2166(2) 0.04419(16) 0.0231(7) Uani 1 1 d . . .
C36 C 0.3226(3) 0.1933(3) 0.0481(2) 0.0283(10) Uani 1 1 d . . .
H36 H 0.3701 0.2034 0.0871 0.034 Uiso 1 1 calc R . .
C37 C 0.3510(3) 0.1552(3) -0.0024(2) 0.0315(10) Uani 1 1 d . . .
C38 C 0.2802(4) 0.1411(3) -0.0590(2) 0.0383(12) Uani 1 1 d . . .
H38 H 0.2970 0.1150 -0.0947 0.046 Uiso 1 1 calc R . .
C39 C 0.1857(3) 0.1649(3) -0.0634(2) 0.0341(11) Uani 1 1 d . . .
H39 H 0.1374 0.1560 -0.1020 0.041 Uiso 1 1 calc R . .
C40 C 0.4501(4) 0.1318(3) 0.0034(2) 0.0360(11) Uani 1 1 d . . .
C41 C 0.5322(4) 0.1139(3) 0.0061(2) 0.0364(11) Uani 1 1 d . . .
C42 C 0.6331(3) 0.0933(3) 0.0111(2) 0.0356(11) Uani 1 1 d . . .
C43 C 0.7050(4) 0.1083(4) 0.0669(3) 0.0504(14) Uani 1 1 d . . .
H43 H 0.6891 0.1315 0.1033 0.061 Uiso 1 1 calc R . .
C44 C 0.7997(4) 0.0887(4) 0.0683(3) 0.0609(17) Uani 1 1 d . . .
H44 H 0.8488 0.1008 0.1070 0.073 Uiso 1 1 calc R . .
N6 N 0.8286(3) 0.0543(3) 0.0200(2) 0.0535(13) Uani 1 1 d . . .
C45 C 0.7587(4) 0.0413(4) -0.0326(3) 0.0465(13) Uani 1 1 d . . .
H45 H 0.7772 0.0182 -0.0681 0.056 Uiso 1 1 calc R . .
C46 C 0.6608(4) 0.0584(3) -0.0402(3) 0.0402(12) Uani 1 1 d . . .
H46 H 0.6138 0.0466 -0.0795 0.048 Uiso 1 1 calc R . .
Ir2 Ir 0.258852(12) 0.701349(11) 0.483823(8) 0.02646(5) Uani 1 1 d . . .
N7 N 0.2432(3) 0.7551(2) 0.41264(17) 0.0291(8) Uani 1 1 d . . .
C47 C 0.3176(3) 0.8033(3) 0.4036(2) 0.0366(11) Uani 1 1 d . . .
H47 H 0.3823 0.8158 0.4330 0.044 Uiso 1 1 calc R . .
C48 C 0.3050(4) 0.8349(4) 0.3547(3) 0.0478(14) Uani 1 1 d . . .
H48 H 0.3598 0.8676 0.3492 0.057 Uiso 1 1 calc R . .
C49 C 0.2095(4) 0.8181(4) 0.3124(3) 0.0547(15) Uani 1 1 d . . .
H49 H 0.1978 0.8407 0.2780 0.066 Uiso 1 1 calc R . .
C50 C 0.1324(4) 0.7690(4) 0.3207(3) 0.0501(14) Uani 1 1 d . . .
H50 H 0.0669 0.7581 0.2923 0.060 Uiso 1 1 calc R . .
C51 C 0.1495(3) 0.7350(3) 0.3708(2) 0.0344(11) Uani 1 1 d . . .
C52 C 0.0772(3) 0.6760(3) 0.3829(2) 0.0333(11) Uani 1 1 d . . .
C53 C -0.0240(4) 0.6536(4) 0.3498(3) 0.0444(13) Uani 1 1 d . . .
H53 H -0.0510 0.6781 0.3170 0.053 Uiso 1 1 calc R . .
C54 C -0.0847(4) 0.5965(4) 0.3643(3) 0.0545(16) Uani 1 1 d . . .
H54 H -0.1543 0.5817 0.3420 0.065 Uiso 1 1 calc R . .
C55 C -0.0450(4) 0.5598(4) 0.4118(3) 0.0508(15) Uani 1 1 d . . .
H55 H -0.0877 0.5194 0.4214 0.061 Uiso 1 1 calc R . .
C56 C 0.0556(3) 0.5812(3) 0.4451(2) 0.0360(11) Uani 1 1 d . . .
H56 H 0.0816 0.5545 0.4770 0.043 Uiso 1 1 calc R . .
C57 C 0.1194(3) 0.6412(3) 0.4328(2) 0.0306(10) Uani 1 1 d . . .
N8 N 0.2726(3) 0.6330(3) 0.54828(18) 0.0320(9) Uani 1 1 d . . .
C58 C 0.2475(3) 0.6605(3) 0.5991(2) 0.0371(11) Uani 1 1 d . . .
H58 H 0.2192 0.7151 0.6063 0.044 Uiso 1 1 calc R . .
C59 C 0.2609(4) 0.6132(4) 0.6409(3) 0.0500(15) Uani 1 1 d . . .
H59 H 0.2403 0.6340 0.6759 0.060 Uiso 1 1 calc R . .
C60 C 0.3035(4) 0.5367(4) 0.6325(3) 0.0548(16) Uani 1 1 d . . .
H60 H 0.3151 0.5040 0.6620 0.066 Uiso 1 1 calc R . .
C61 C 0.3298(4) 0.5070(4) 0.5804(3) 0.0519(16) Uani 1 1 d . . .
H61 H 0.3591 0.4528 0.5736 0.062 Uiso 1 1 calc R . .
C62 C 0.3141(3) 0.5555(3) 0.5376(3) 0.0401(13) Uani 1 1 d . . .
C63 C 0.3378(3) 0.5311(3) 0.4811(3) 0.0404(13) Uani 1 1 d . . .
C64 C 0.3761(4) 0.4523(4) 0.4604(3) 0.0555(16) Uani 1 1 d . . .
H64 H 0.3905 0.4116 0.4846 0.067 Uiso 1 1 calc R . .
C65 C 0.3929(5) 0.4335(4) 0.4066(4) 0.0655(19) Uani 1 1 d . . .
H65 H 0.4180 0.3790 0.3926 0.079 Uiso 1 1 calc R . .
C66 C 0.3740(5) 0.4929(4) 0.3708(3) 0.070(2) Uani 1 1 d . . .
H66 H 0.3866 0.4789 0.3328 0.084 Uiso 1 1 calc R . .
C67 C 0.3368(4) 0.5725(4) 0.3904(3) 0.0488(14) Uani 1 1 d . . .
H67 H 0.3246 0.6131 0.3661 0.059 Uiso 1 1 calc R . .
C68 C 0.3172(3) 0.5932(3) 0.4463(2) 0.0368(12) Uani 1 1 d . . .
C69 C -0.2255(4) 0.9076(4) 0.4981(3) 0.0409(12) Uani 1 1 d . . .
C70 C -0.2699(4) 0.9740(4) 0.5285(3) 0.0431(13) Uani 1 1 d . . .
H70 H -0.2302 1.0216 0.5624 0.052 Uiso 1 1 calc R . .
C71 C -0.3735(4) 0.9694(4) 0.5082(3) 0.0505(15) Uani 1 1 d . . .
H71 H -0.4034 1.0153 0.5291 0.061 Uiso 1 1 calc R . .
N9 N -0.4337(3) 0.9050(4) 0.4616(3) 0.0639(15) Uani 1 1 d . . .
C72 C -0.3888(5) 0.8399(5) 0.4329(4) 0.077(2) Uani 1 1 d . . .
H72 H -0.4302 0.7925 0.3995 0.093 Uiso 1 1 calc R . .
C73 C -0.2856(4) 0.8396(4) 0.4502(3) 0.0623(17) Uani 1 1 d . . .
H73 H -0.2571 0.7927 0.4292 0.075 Uiso 1 1 calc R . .
C74 C -0.1171(4) 0.9100(4) 0.5170(2) 0.0424(12) Uani 1 1 d . . .
C75 C -0.0292(4) 0.9106(3) 0.5322(2) 0.0378(11) Uani 1 1 d . . .
C76 C 0.0772(3) 0.9054(3) 0.5477(2) 0.0341(11) Uani 1 1 d . . .
C77 C 0.1082(3) 0.8299(3) 0.5184(2) 0.0333(11) Uani 1 1 d . . .
H77 H 0.0585 0.7837 0.4886 0.040 Uiso 1 1 calc R . .
N10 N 0.2049(3) 0.8175(2) 0.52933(17) 0.0294(8) Uani 1 1 d . . .
C78 C 0.2761(3) 0.8841(3) 0.5720(2) 0.0306(10) Uani 1 1 d . . .
C79 C 0.2487(4) 0.9606(3) 0.6042(2) 0.0355(11) Uani 1 1 d . . .
H79 H 0.2989 1.0058 0.6343 0.043 Uiso 1 1 calc R . .
C80 C 0.1498(4) 0.9715(3) 0.5929(2) 0.0388(12) Uani 1 1 d . . .
H80 H 0.1305 1.0236 0.6155 0.047 Uiso 1 1 calc R . .
C81 C 0.3818(3) 0.8667(3) 0.5794(2) 0.0274(10) Uani 1 1 d . . .
N11 N 0.3945(2) 0.7882(2) 0.54377(16) 0.0260(8) Uani 1 1 d . . .
C82 C 0.4625(3) 0.9266(3) 0.6212(2) 0.0349(11) Uani 1 1 d . . .
H82 H 0.4522 0.9808 0.6468 0.042 Uiso 1 1 calc R . .
C83 C 0.5594(3) 0.9064(3) 0.6253(2) 0.0386(12) Uani 1 1 d . . .
H83 H 0.6162 0.9483 0.6522 0.046 Uiso 1 1 calc R . .
C84 C 0.5724(3) 0.8249(3) 0.5901(2) 0.0318(10) Uani 1 1 d . . .
C85 C 0.4868(3) 0.7676(3) 0.5488(2) 0.0312(10) Uani 1 1 d . . .
H85 H 0.4950 0.7121 0.5236 0.037 Uiso 1 1 calc R . .
C86 C 0.6716(4) 0.8007(3) 0.5957(2) 0.0391(12) Uani 1 1 d . . .
C87 C 0.7553(4) 0.7856(3) 0.6040(2) 0.0405(12) Uani 1 1 d . . .
C88 C 0.8581(3) 0.7716(3) 0.6139(2) 0.0376(12) Uani 1 1 d . . .
C89 C 0.8848(4) 0.6977(4) 0.5790(3) 0.0547(15) Uani 1 1 d . . .
H89 H 0.8345 0.6532 0.5483 0.066 Uiso 1 1 calc R . .
C90 C 0.9864(4) 0.6886(4) 0.5892(3) 0.0591(16) Uani 1 1 d . . .
H90 H 1.0036 0.6370 0.5647 0.071 Uiso 1 1 calc R . .
N12 N 1.0603(4) 0.7483(4) 0.6312(3) 0.0642(15) Uani 1 1 d . . .
C91 C 1.0329(4) 0.8195(4) 0.6655(3) 0.0595(17) Uani 1 1 d . . .
H91 H 1.0845 0.8622 0.6967 0.071 Uiso 1 1 calc R . .
C92 C 0.9340(4) 0.8342(4) 0.6579(3) 0.0486(14) Uani 1 1 d . . .
H92 H 0.9186 0.8866 0.6827 0.058 Uiso 1 1 calc R . .
P1 P 0.89997(17) 0.89214(13) 0.24167(8) 0.0689(5) Uani 1 1 d . . .
F1 F 0.8996(4) 0.9643(3) 0.2045(2) 0.1073(16) Uani 1 1 d . . .
F2 F 0.9978(5) 0.9480(3) 0.2927(2) 0.134(2) Uani 1 1 d . . .
F3 F 0.9023(3) 0.8180(3) 0.2766(2) 0.0974(14) Uani 1 1 d . . .
F4 F 0.8025(3) 0.8344(3) 0.18957(17) 0.0798(12) Uani 1 1 d . . .
F5 F 0.8302(5) 0.9436(4) 0.2753(2) 0.165(3) Uani 1 1 d . . .
F6 F 0.9694(3) 0.8389(3) 0.20644(17) 0.0742(11) Uani 1 1 d . . .
P2 P 0.40898(16) 0.87106(13) 0.21697(8) 0.0707(5) Uani 1 1 d D . .
F7 F 0.3791(12) 0.7837(5) 0.2242(6) 0.149(4) Uani 0.774(9) 1 d PD D 1
F8 F 0.3236(6) 0.8681(6) 0.1605(3) 0.149(4) Uani 0.774(9) 1 d PD D 1
F9 F 0.4354(6) 0.9680(6) 0.2087(6) 0.149(4) Uani 0.774(9) 1 d PD D 1
F10 F 0.5115(8) 0.8960(7) 0.2673(4) 0.149(4) Uani 0.774(9) 1 d PD D 1
F11 F 0.3558(6) 0.9265(3) 0.2605(3) 0.149(4) Uani 0.774(9) 1 d PD D 1
F12 F 0.4732(8) 0.8324(9) 0.1753(5) 0.149(4) Uani 0.774(9) 1 d PD D 1
F7A F 0.5141(14) 0.9291(19) 0.2232(11) 0.149(4) Uani 0.226(9) 1 d PD D 2
F8A F 0.4613(10) 0.8474(12) 0.2836(5) 0.149(4) Uani 0.226(9) 1 d PD D 2
F9A F 0.4499(16) 0.7726(12) 0.1834(9) 0.149(4) Uani 0.226(9) 1 d PD D 2
F10A F 0.364(2) 0.9592(14) 0.2509(10) 0.149(4) Uani 0.226(9) 1 d PD D 2
F11A F 0.3521(11) 0.8838(14) 0.1483(7) 0.149(4) Uani 0.226(9) 1 d PD D 2
F12A F 0.3028(10) 0.8005(12) 0.2066(7) 0.149(4) Uani 0.226(9) 1 d PD D 2
O1 O 0.7198(9) 0.2055(10) 0.2126(4) 0.317(8) Uani 1 1 d . . .
O2 O 0.529(2) 0.6302(6) 0.3154(9) 0.140(6) Uani 0.50 1 d P . .
O3 O 0.0000 0.5000 0.0000 0.258(9) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C11 Ir1 C22 85.89(18) . .
C11 Ir1 N1 80.20(17) . .
C22 Ir1 N1 92.74(17) . .
C11 Ir1 N2 93.65(17) . .
C22 Ir1 N2 80.23(17) . .
N1 Ir1 N2 171.03(14) . .
C11 Ir1 N5 97.43(16) . .
C22 Ir1 N5 175.44(15) . .
N1 Ir1 N5 90.91(13) . .
N2 Ir1 N5 96.39(14) . .
C11 Ir1 N4 173.49(16) . .
C22 Ir1 N4 100.11(15) . .
N1 Ir1 N4 96.88(13) . .
N2 Ir1 N4 89.89(13) . .
N5 Ir1 N4 76.73(13) . .
C1 N1 C5 119.4(4) . .
C1 N1 Ir1 124.4(3) . .
C5 N1 Ir1 115.8(3) . .
N1 C1 C2 122.0(4) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 118.5(5) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C4 C3 C2 119.7(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.4(5) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
N1 C5 C4 119.8(4) . .
N1 C5 C6 113.5(4) . .
C4 C5 C6 126.7(4) . .
C11 C6 C7 121.8(5) . .
C11 C6 C5 114.8(4) . .
C7 C6 C5 123.4(5) . .
C8 C7 C6 120.5(6) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 118.7(5) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C10 C9 C8 122.3(5) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C9 C10 C11 119.9(5) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C6 C11 C10 116.7(4) . .
C6 C11 Ir1 115.3(3) . .
C10 C11 Ir1 127.9(4) . .
C12 N2 C16 119.9(4) . .
C12 N2 Ir1 124.6(3) . .
C16 N2 Ir1 115.6(3) . .
N2 C12 C13 122.8(5) . .
N2 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
C14 C13 C12 118.8(5) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C13 C14 C15 118.7(5) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C14 C15 C16 121.7(5) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
N2 C16 C15 118.1(5) . .
N2 C16 C17 114.5(4) . .
C15 C16 C17 127.4(5) . .
C22 C17 C18 121.1(5) . .
C22 C17 C16 115.4(4) . .
C18 C17 C16 123.5(5) . .
C19 C18 C17 119.9(5) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C20 120.2(5) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C21 119.1(5) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C22 C21 C20 122.4(5) . .
C22 C21 H21 118.8 . .
C20 C21 H21 118.8 . .
C21 C22 C17 117.3(4) . .
C21 C22 Ir1 128.4(4) . .
C17 C22 Ir1 114.3(3) . .
C27 C23 C24 116.7(5) . .
C27 C23 C28 121.4(5) . .
C24 C23 C28 121.8(5) . .
C23 C24 C25 119.0(6) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
N3 C25 C24 124.2(6) . .
N3 C25 H25 117.9 . .
C24 C25 H25 117.9 . .
C25 N3 C26 116.7(5) . .
N3 C26 C27 123.0(6) . .
N3 C26 H26 118.5 . .
C27 C26 H26 118.5 . .
C23 C27 C26 120.4(6) . .
C23 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C29 C28 C23 178.2(6) . .
C28 C29 C30 176.5(6) . .
C31 C30 C34 117.4(4) . .
C31 C30 C29 121.8(5) . .
C34 C30 C29 120.8(4) . .
N4 C31 C30 123.6(4) . .
N4 C31 H31 118.2 . .
C30 C31 H31 118.2 . .
C31 N4 C32 119.0(4) . .
C31 N4 Ir1 125.8(3) . .
C32 N4 Ir1 115.2(3) . .
N4 C32 C33 121.2(4) . .
N4 C32 C35 116.3(4) . .
C33 C32 C35 122.4(4) . .
C34 C33 C32 119.4(4) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C33 C34 C30 119.4(4) . .
C33 C34 H34 120.3 . .
C30 C34 H34 120.3 . .
N5 C35 C39 121.2(4) . .
N5 C35 C32 115.5(4) . .
C39 C35 C32 123.4(4) . .
C35 N5 C36 119.0(4) . .
C35 N5 Ir1 116.1(3) . .
C36 N5 Ir1 124.9(3) . .
N5 C36 C37 122.7(4) . .
N5 C36 H36 118.7 . .
C37 C36 H36 118.7 . .
C36 C37 C38 117.6(4) . .
C36 C37 C40 121.2(4) . .
C38 C37 C40 121.2(4) . .
C39 C38 C37 120.1(4) . .
C39 C38 H38 119.9 . .
C37 C38 H38 120.0 . .
C38 C39 C35 119.4(4) . .
C38 C39 H39 120.3 . .
C35 C39 H39 120.3 . .
C41 C40 C37 177.1(5) . .
C40 C41 C42 178.4(6) . .
C43 C42 C46 118.0(4) . .
C43 C42 C41 121.3(5) . .
C46 C42 C41 120.7(5) . .
C44 C43 C42 118.3(5) . .
C44 C43 H43 120.9 . .
C42 C43 H43 120.9 . .
N6 C44 C43 125.3(6) . .
N6 C44 H44 117.3 . .
C43 C44 H44 117.3 . .
C45 N6 C44 115.0(5) . .
N6 C45 C46 125.3(5) . .
N6 C45 H45 117.4 . .
C46 C45 H45 117.4 . .
C45 C46 C42 118.1(5) . .
C45 C46 H46 121.0 . .
C42 C46 H46 121.0 . .
C57 Ir2 C68 90.48(17) . .
C57 Ir2 N7 80.61(17) . .
C68 Ir2 N7 93.93(19) . .
C57 Ir2 N8 96.18(17) . .
C68 Ir2 N8 80.27(19) . .
N7 Ir2 N8 173.39(15) . .
C57 Ir2 N10 92.76(16) . .
C68 Ir2 N10 176.11(16) . .
N7 Ir2 N10 88.73(14) . .
N8 Ir2 N10 97.23(15) . .
C57 Ir2 N11 168.92(15) . .
C68 Ir2 N11 100.52(15) . .
N7 Ir2 N11 97.21(14) . .
N8 Ir2 N11 87.03(14) . .
N10 Ir2 N11 76.29(13) . .
C47 N7 C51 119.9(4) . .
C47 N7 Ir2 125.0(3) . .
C51 N7 Ir2 115.1(3) . .
N7 C47 C48 123.2(5) . .
N7 C47 H47 118.4 . .
C48 C47 H47 118.4 . .
C47 C48 C49 118.1(5) . .
C47 C48 H48 120.9 . .
C49 C48 H48 120.9 . .
C50 C49 C48 119.6(5) . .
C50 C49 H49 120.2 . .
C48 C49 H49 120.2 . .
C49 C50 C51 120.3(5) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
N7 C51 C50 118.8(4) . .
N7 C51 C52 114.9(4) . .
C50 C51 C52 126.2(4) . .
C53 C52 C57 121.2(4) . .
C53 C52 C51 124.8(5) . .
C57 C52 C51 114.0(4) . .
C54 C53 C52 119.9(5) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 120.1(5) . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C56 C55 C54 120.8(5) . .
C56 C55 H55 119.6 . .
C54 C55 H55 119.6 . .
C55 C56 C57 120.9(5) . .
C55 C56 H56 119.6 . .
C57 C56 H56 119.6 . .
C56 C57 C52 117.1(4) . .
C56 C57 Ir2 128.1(4) . .
C52 C57 Ir2 114.1(3) . .
C58 N8 C62 119.5(4) . .
C58 N8 Ir2 125.3(3) . .
C62 N8 Ir2 115.1(4) . .
N8 C58 C59 122.5(5) . .
N8 C58 H58 118.7 . .
C59 C58 H58 118.7 . .
C60 C59 C58 119.8(6) . .
C60 C59 H59 120.1 . .
C58 C59 H59 120.1 . .
C59 C60 C61 118.6(6) . .
C59 C60 H60 120.7 . .
C61 C60 H60 120.7 . .
C60 C61 C62 120.7(6) . .
C60 C61 H61 119.6 . .
C62 C61 H61 119.6 . .
N8 C62 C61 118.7(5) . .
N8 C62 C63 115.3(4) . .
C61 C62 C63 126.0(5) . .
C64 C63 C68 120.8(6) . .
C64 C63 C62 124.2(5) . .
C68 C63 C62 114.9(4) . .
C65 C64 C63 120.3(6) . .
C65 C64 H64 119.8 . .
C63 C64 H64 119.8 . .
C64 C65 C66 120.8(6) . .
C64 C65 H65 119.6 . .
C66 C65 H65 119.6 . .
C67 C66 C65 120.2(6) . .
C67 C66 H66 119.9 . .
C65 C66 H66 119.9 . .
C66 C67 C68 120.1(6) . .
C66 C67 H67 119.9 . .
C68 C67 H67 119.9 . .
C67 C68 C63 117.7(5) . .
C67 C68 Ir2 128.0(4) . .
C63 C68 Ir2 114.3(4) . .
C73 C69 C70 118.9(5) . .
C73 C69 C74 120.4(5) . .
C70 C69 C74 120.7(5) . .
C71 C70 C69 118.4(5) . .
C71 C70 H70 120.8 . .
C69 C70 H70 120.8 . .
N9 C71 C70 124.2(6) . .
N9 C71 H71 117.9 . .
C70 C71 H71 117.9 . .
C71 N9 C72 116.5(5) . .
N9 C72 C73 123.0(6) . .
N9 C72 H72 118.5 . .
C73 C72 H72 118.5 . .
C69 C73 C72 119.0(6) . .
C69 C73 H73 120.5 . .
C72 C73 H73 120.5 . .
C75 C74 C69 179.1(6) . .
C74 C75 C76 176.0(6) . .
C77 C76 C80 118.2(4) . .
C77 C76 C75 118.2(5) . .
C80 C76 C75 123.5(4) . .
N10 C77 C76 123.4(4) . .
N10 C77 H77 118.3 . .
C76 C77 H77 118.3 . .
C77 N10 C78 118.2(4) . .
C77 N10 Ir2 125.3(3) . .
C78 N10 Ir2 116.5(3) . .
N10 C78 C79 120.7(4) . .
N10 C78 C81 114.7(4) . .
C79 C78 C81 124.5(4) . .
C80 C79 C78 120.2(5) . .
C80 C79 H79 119.9 . .
C78 C79 H79 119.9 . .
C79 C80 C76 119.2(4) . .
C79 C80 H80 120.4 . .
C76 C80 H80 120.4 . .
N11 C81 C82 121.6(4) . .
N11 C81 C78 116.4(4) . .
C82 C81 C78 122.0(4) . .
C85 N11 C81 119.6(4) . .
C85 N11 Ir2 124.3(3) . .
C81 N11 Ir2 116.0(3) . .
C81 C82 C83 119.0(4) . .
C81 C82 H82 120.5 . .
C83 C82 H82 120.5 . .
C84 C83 C82 119.5(4) . .
C84 C83 H83 120.3 . .
C82 C83 H83 120.3 . .
C83 C84 C85 118.2(4) . .
C83 C84 C86 120.5(4) . .
C85 C84 C86 121.3(4) . .
N11 C85 C84 122.1(4) . .
N11 C85 H85 118.9 . .
C84 C85 H85 118.9 . .
C87 C86 C84 175.4(6) . .
C86 C87 C88 177.2(5) . .
C89 C88 C92 118.0(5) . .
C89 C88 C87 121.6(5) . .
C92 C88 C87 120.4(5) . .
C88 C89 C90 119.4(5) . .
C88 C89 H89 120.3 . .
C90 C89 H89 120.3 . .
N12 C90 C89 123.3(6) . .
N12 C90 H90 118.3 . .
C89 C90 H90 118.3 . .
C90 N12 C91 116.6(5) . .
N12 C91 C92 123.8(6) . .
N12 C91 H91 118.1 . .
C92 C91 H91 118.1 . .
C88 C92 C91 118.9(6) . .
C88 C92 H92 120.6 . .
C91 C92 H92 120.6 . .
F5 P1 F3 91.1(3) . .
F5 P1 F2 91.7(3) . .
F3 P1 F2 89.8(3) . .
F5 P1 F1 91.3(3) . .
F3 P1 F1 177.6(3) . .
F2 P1 F1 90.7(3) . .
F5 P1 F4 89.4(3) . .
F3 P1 F4 90.0(2) . .
F2 P1 F4 178.8(3) . .
F1 P1 F4 89.5(2) . .
F5 P1 F6 179.0(3) . .
F3 P1 F6 89.1(2) . .
F2 P1 F6 89.2(3) . .
F1 P1 F6 88.5(2) . .
F4 P1 F6 89.6(2) . .
F7 P2 F8 98.6(7) . .
F7 P2 F10 98.2(8) . .
F8 P2 F10 162.0(7) . .
F7 P2 F12 94.1(6) . .
F8 P2 F12 88.6(5) . .
F10 P2 F12 83.8(6) . .
F7 P2 F11 95.7(5) . .
F8 P2 F11 93.2(4) . .
F10 P2 F11 91.6(5) . .
F12 P2 F11 169.7(6) . .
F7 P2 F9 176.7(7) . .
F8 P2 F9 79.3(5) . .
F10 P2 F9 84.2(6) . .
F12 P2 F9 88.4(7) . .
F11 P2 F9 82.0(4) . .
F7 P2 F10A 117.3(11) . .
F8 P2 F10A 85.7(9) . .
F10 P2 F10A 92.3(10) . .
F12 P2 F10A 148.6(10) . .
F11 P2 F10A 22.1(10) . .
F9 P2 F10A 60.2(11) . .
F7 P2 F11A 114.2(8) . .
F8 P2 F11A 21.9(5) . .
F10 P2 F11A 140.9(7) . .
F12 P2 F11A 73.0(8) . .
F11 P2 F11A 105.8(7) . .
F9 P2 F11A 64.5(8) . .
F10A P2 F11A 91.8(9) . .
F7 P2 F7A 136.0(11) . .
F8 P2 F7A 114.2(10) . .
F10 P2 F7A 48.1(9) . .
F12 P2 F7A 60.0(10) . .
F11 P2 F7A 110.3(12) . .
F9 P2 F7A 47.3(11) . .
F10A P2 F7A 94.6(10) . .
F11A P2 F7A 92.8(8) . .
F7 P2 F12A 39.9(7) . .
F8 P2 F12A 66.1(7) . .
F10 P2 F12A 131.9(8) . .
F12 P2 F12A 114.3(7) . .
F11 P2 F12A 75.5(7) . .
F9 P2 F12A 137.0(8) . .
F10A P2 F12A 91.4(10) . .
F11A P2 F12A 86.9(7) . .
F7A P2 F12A 174.0(11) . .
F7 P2 F8A 60.3(7) . .
F8 P2 F8A 154.5(6) . .
F10 P2 F8A 43.3(6) . .
F12 P2 F8A 105.9(7) . .
F11 P2 F8A 76.3(6) . .
F9 P2 F8A 121.1(7) . .
F10A P2 F8A 91.7(8) . .
F11A P2 F8A 174.4(8) . .
F7A P2 F8A 91.3(8) . .
F12A P2 F8A 88.7(7) . .
F7 P2 F9A 57.8(8) . .
F8 P2 F9A 94.6(8) . .
F10 P2 F9A 88.8(8) . .
F12 P2 F9A 36.2(7) . .
F11 P2 F9A 153.2(8) . .
F9 P2 F9A 124.6(9) . .
F10A P2 F9A 175.1(11) . .
F11A P2 F9A 90.3(8) . .
F7A P2 F9A 89.7(10) . .
F12A P2 F9A 84.4(7) . .
F8A P2 F9A 85.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C11 1.994(4) .
Ir1 C22 2.009(4) .
Ir1 N1 2.038(3) .
Ir1 N2 2.040(3) .
Ir1 N5 2.130(3) .
Ir1 N4 2.140(3) .
N1 C1 1.344(5) .
N1 C5 1.363(6) .
C1 C2 1.389(6) .
C1 H1 0.9500 .
C2 C3 1.371(7) .
C2 H2 0.9500 .
C3 C4 1.369(7) .
C3 H3 0.9500 .
C4 C5 1.386(7) .
C4 H4 0.9500 .
C5 C6 1.465(6) .
C6 C11 1.396(7) .
C6 C7 1.397(7) .
C7 C8 1.356(8) .
C7 H7 0.9500 .
C8 C9 1.388(9) .
C8 H8 0.9500 .
C9 C10 1.372(7) .
C9 H9 0.9500 .
C10 C11 1.421(6) .
C10 H10 0.9500 .
N2 C12 1.355(6) .
N2 C16 1.356(6) .
C12 C13 1.378(6) .
C12 H12 0.9500 .
C13 C14 1.366(8) .
C13 H13 0.9500 .
C14 C15 1.384(8) .
C14 H14 0.9500 .
C15 C16 1.405(7) .
C15 H15 0.9500 .
C16 C17 1.447(7) .
C17 C22 1.401(6) .
C17 C18 1.404(7) .
C18 C19 1.373(8) .
C18 H18 0.9500 .
C19 C20 1.387(8) .
C19 H19 0.9500 .
C20 C21 1.398(7) .
C20 H20 0.9500 .
C21 C22 1.376(6) .
C21 H21 0.9500 .
C23 C27 1.366(7) .
C23 C24 1.384(8) .
C23 C28 1.450(6) .
C24 C25 1.386(8) .
C24 H24 0.9500 .
C25 N3 1.312(8) .
C25 H25 0.9500 .
N3 C26 1.328(7) .
C26 C27 1.382(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.170(6) .
C29 C30 1.433(6) .
C30 C31 1.390(6) .
C30 C34 1.406(7) .
C31 N4 1.332(5) .
C31 H31 0.9500 .
N4 C32 1.353(5) .
C32 C33 1.395(6) .
C32 C35 1.470(6) .
C33 C34 1.383(6) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 N5 1.349(5) .
C35 C39 1.384(6) .
N5 C36 1.353(5) .
C36 C37 1.381(6) .
C36 H36 0.9500 .
C37 C38 1.390(7) .
C37 C40 1.431(6) .
C38 C39 1.376(6) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.185(6) .
C41 C42 1.446(6) .
C42 C43 1.381(7) .
C42 C46 1.383(7) .
C43 C44 1.369(7) .
C43 H43 0.9500 .
C44 N6 1.330(7) .
C44 H44 0.9500 .
N6 C45 1.317(7) .
C45 C46 1.380(6) .
C45 H45 0.9500 .
C46 H46 0.9500 .
Ir2 C57 2.005(4) .
Ir2 C68 2.021(5) .
Ir2 N7 2.042(4) .
Ir2 N8 2.052(4) .
Ir2 N10 2.149(4) .
Ir2 N11 2.153(3) .
N7 C47 1.341(6) .
N7 C51 1.367(5) .
C47 C48 1.351(7) .
C47 H47 0.9500 .
C48 C49 1.392(7) .
C48 H48 0.9500 .
C49 C50 1.370(7) .
C49 H49 0.9500 .
C50 C51 1.393(7) .
C50 H50 0.9500 .
C51 C52 1.457(6) .
C52 C53 1.385(6) .
C52 C57 1.425(7) .
C53 C54 1.360(7) .
C53 H53 0.9500 .
C54 C55 1.388(8) .
C54 H54 0.9500 .
C55 C56 1.380(6) .
C55 H55 0.9500 .
C56 C57 1.388(6) .
C56 H56 0.9500 .
N8 C58 1.337(6) .
N8 C62 1.359(6) .
C58 C59 1.359(7) .
C58 H58 0.9500 .
C59 C60 1.350(8) .
C59 H59 0.9500 .
C60 C61 1.378(8) .
C60 H60 0.9500 .
C61 C62 1.393(7) .
C61 H61 0.9500 .
C62 C63 1.448(8) .
C63 C64 1.392(7) .
C63 C68 1.412(7) .
C64 C65 1.341(9) .
C64 H64 0.9500 .
C65 C66 1.394(9) .
C65 H65 0.9500 .
C66 C67 1.387(8) .
C66 H66 0.9500 .
C67 C68 1.406(7) .
C67 H67 0.9500 .
C69 C73 1.366(8) .
C69 C70 1.388(7) .
C69 C74 1.450(7) .
C70 C71 1.383(7) .
C70 H70 0.9500 .
C71 N9 1.322(7) .
C71 H71 0.9500 .
N9 C72 1.360(8) .
C72 C73 1.386(8) .
C72 H72 0.9500 .
C73 H73 0.9500 .
C74 C75 1.178(6) .
C75 C76 1.442(6) .
C76 C77 1.363(6) .
C76 C80 1.392(7) .
C77 N10 1.339(5) .
C77 H77 0.9500 .
N10 C78 1.364(5) .
C78 C79 1.379(6) .
C78 C81 1.487(6) .
C79 C80 1.362(6) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 N11 1.349(5) .
C81 C82 1.378(6) .
N11 C85 1.329(5) .
C82 C83 1.391(6) .
C82 H82 0.9500 .
C83 C84 1.381(7) .
C83 H83 0.9500 .
C84 C85 1.398(6) .
C84 C86 1.437(6) .
C85 H85 0.9500 .
C86 C87 1.178(6) .
C87 C88 1.428(6) .
C88 C89 1.374(7) .
C88 C92 1.379(7) .
C89 C90 1.395(7) .
C89 H89 0.9500 .
C90 N12 1.326(8) .
C90 H90 0.9500 .
N12 C91 1.342(8) .
C91 C92 1.386(7) .
C91 H91 0.9500 .
C92 H92 0.9500 .
P1 F5 1.566(5) .
P1 F3 1.575(4) .
P1 F2 1.577(5) .
P1 F1 1.591(4) .
P1 F4 1.594(4) .
P1 F6 1.595(4) .
P2 F7 1.452(7) .
P2 F8 1.519(6) .
P2 F10 1.542(8) .
P2 F12 1.561(8) .
P2 F11 1.563(6) .
P2 F9 1.592(8) .
P2 F10A 1.654(13) .
P2 F11A 1.679(13) .
P2 F7A 1.624(12) .
P2 F12A 1.706(10) .
P2 F8A 1.698(11) .
P2 F9A 1.742(12) .
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 0.028 0.141 0.602 22 1 ' '
2 0.234 0.451 0.818 294 12 ' '
3 -0.234 0.551 0.183 295 12 ' '
4 -0.017 0.864 0.401 21 1 ' '
5 0.208 0.014 0.342 7 0 ' '
6 0.396 0.930 0.802 68 3 ' '
7 0.603 0.070 0.198 67 3 ' '
8 0.792 0.986 0.658 7 0 ' '
