#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:22:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178506 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/80/4068074.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_4068074
loop_
_publ_author_name
'Han, Ying-Feng'
'Lin, Yue-Jian'
'Hor, T. S. Andy'
'Jin, Guo-Xin'
_publ_section_title
;
 Efficient Route to Organometallic Cage Formation via C--H
 Activation-Directed Muticomponent Assembly Accompanying Aromatic Guest
 Encapsulation
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              995
_journal_paper_doi               10.1021/om201074k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C198 H204 F18 Ir6 N18 O24 S6'
_chemical_formula_weight         4907.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.856(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.877(8)
_cell_length_b                   20.798(5)
_cell_length_c                   30.783(12)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.24
_cell_volume                     21634(11)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            52558
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        6.30
_exptl_absorpt_coefficient_mu    3.814
_exptl_absorpt_correction_T_max  0.5985
_exptl_absorpt_correction_T_min  0.3941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' '
_refine_diff_density_max         5.608
_refine_diff_density_min         -2.649
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         19032
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2528
_reflns_number_gt                11264
_reflns_number_total             19032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201074k_si_001.cif
_cod_data_source_block           7_4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        21634(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4068074
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir 0.224895(15) 1.09716(2) 0.883430(19) 0.04224(18) Uani 1 1 d .
Ir2 Ir 0.038377(18) 0.56578(3) 0.66688(2) 0.0527(2) Uani 1 1 d .
Ir3 Ir -0.124077(16) 1.11598(3) 0.47510(2) 0.04639(18) Uani 1 1 d .
N1 N 0.2382(3) 1.0115(5) 0.9239(4) 0.038(2) Uani 1 1 d .
N2 N 0.1093(3) 1.2008(5) 0.9836(4) 0.042(3) Uani 1 1 d .
N3 N -0.0248(4) 0.5680(5) 0.6234(5) 0.057(3) Uani 1 1 d .
N4 N 0.0762(3) 0.8990(4) 0.7132(4) 0.036(2) Uani 1 1 d D
N5 N 0.0483(3) 1.0004(5) 0.6800(4) 0.038(2) Uani 1 1 d .
N6 N 0.0152(3) 0.9033(5) 0.6427(4) 0.047(3) Uani 1 1 d D
N7 N 0.1747(3) 1.0501(5) 0.8293(4) 0.039(2) Uani 1 1 d .
N8 N 0.0375(3) 0.6660(5) 0.6715(4) 0.041(3) Uani 1 1 d .
N9 N -0.0770(3) 1.0715(5) 0.5327(4) 0.039(2) Uani 1 1 d .
O1 O 0.1636(4) 0.7208(8) 0.7158(6) 0.121(5) Uani 1 1 d .
O2 O 0.1790(5) 0.8184(10) 0.7682(8) 0.169(8) Uani 1 1 d .
O3 O 0.2272(5) 0.7725(10) 0.7432(8) 0.175(8) Uani 1 1 d .
O4 O 0.6379(6) 0.8412(7) 0.8972(10) 0.189(11) Uani 1 1 d .
O5 O 0.6029(7) 0.9450(11) 0.8630(7) 0.207(11) Uani 1 1 d .
O6 O 0.6405(5) 0.9281(10) 0.9475(6) 0.154(7) Uani 1 1 d .
S1 S 0.19181(15) 0.7622(3) 0.7506(2) 0.0919(15) Uani 1 1 d D
S2 S 0.63445(18) 0.9064(4) 0.8999(2) 0.119(2) Uani 1 1 d .
F1 F 0.2302(5) 0.6578(8) 0.7957(6) 0.181(6) Uiso 1 1 d D
F2 F 0.1883(5) 0.6980(10) 0.8155(8) 0.228(9) Uiso 1 1 d D
F3 F 0.2453(4) 0.7401(6) 0.8421(6) 0.150(5) Uiso 1 1 d D
F4 F 0.6785(5) 0.9196(9) 0.8574(7) 0.175(6) Uiso 1 1 d .
F5 F 0.7111(6) 0.9153(8) 0.9308(7) 0.169(6) Uiso 1 1 d .
F6 F 0.6746(8) 1.0006(16) 0.8941(10) 0.271(12) Uiso 1 1 d .
C1 C 0.1917(4) 1.1076(5) 0.9207(4) 0.036(3) Uani 1 1 d .
C2 C 0.1957(3) 1.0549(6) 0.9520(4) 0.037(3) Uani 1 1 d .
C3 C 0.1756(4) 1.0503(6) 0.9820(5) 0.041(3) Uani 1 1 d .
H3 H 0.1775 1.0131 1.0003 0.049 Uiso 1 1 calc R
C4 C 0.1531(4) 1.1035(6) 0.9830(5) 0.048(4) Uani 1 1 d .
C5 C 0.1482(3) 1.1558(5) 0.9512(5) 0.036(3) Uani 1 1 d .
C6 C 0.1666(3) 1.1572(6) 0.9203(5) 0.040(3) Uani 1 1 d .
H6 H 0.1619 1.1921 0.8991 0.049 Uiso 1 1 calc R
C7 C 0.2208(4) 1.0040(6) 0.9512(5) 0.046(3) Uani 1 1 d .
H7 H 0.2246 0.9666 0.9699 0.055 Uiso 1 1 calc R
C8 C 0.2647(4) 0.9600(7) 0.9238(6) 0.053(4) Uani 1 1 d .
C9 C 0.2672(4) 0.9465(7) 0.8813(6) 0.060(4) Uani 1 1 d .
H9 H 0.2537 0.9725 0.8537 0.072 Uiso 1 1 calc R
C10 C 0.2892(5) 0.8955(8) 0.8791(7) 0.069(5) Uani 1 1 d .
H10 H 0.2907 0.8863 0.8501 0.083 Uiso 1 1 calc R
C11 C 0.3097(5) 0.8568(8) 0.9206(8) 0.078(5) Uani 1 1 d .
H11 H 0.3242 0.8207 0.9194 0.094 Uiso 1 1 calc R
C12 C 0.3081(5) 0.8729(8) 0.9625(8) 0.081(6) Uani 1 1 d .
H12 H 0.3225 0.8484 0.9907 0.098 Uiso 1 1 calc R
C13 C 0.2864(4) 0.9231(7) 0.9646(6) 0.063(4) Uani 1 1 d .
H13 H 0.2860 0.9331 0.9942 0.076 Uiso 1 1 calc R
C14 C 0.1250(3) 1.2055(6) 0.9534(4) 0.038(3) Uani 1 1 d .
H14 H 0.1204 1.2421 0.9337 0.046 Uiso 1 1 calc R
C15 C 0.0847(4) 1.2524(6) 0.9853(5) 0.049(3) Uani 1 1 d .
C16 C 0.0921(5) 1.3143(7) 0.9799(6) 0.064(4) Uani 1 1 d .
H16 H 0.1146 1.3252 0.9761 0.077 Uiso 1 1 calc R
C17 C 0.0668(5) 1.3618(8) 0.9800(6) 0.069(5) Uani 1 1 d .
H17 H 0.0714 1.4049 0.9749 0.083 Uiso 1 1 calc R
C18 C 0.0349(6) 1.3457(9) 0.9876(6) 0.080(5) Uani 1 1 d .
H18 H 0.0172 1.3778 0.9870 0.096 Uiso 1 1 calc R
C19 C 0.0290(5) 1.2852(9) 0.9959(7) 0.083(6) Uani 1 1 d .
H19 H 0.0074 1.2747 1.0018 0.100 Uiso 1 1 calc R
C20 C 0.0546(4) 1.2366(7) 0.9960(5) 0.057(4) Uani 1 1 d .
H20 H 0.0511 1.1939 1.0032 0.068 Uiso 1 1 calc R
C21 C 0.0415(4) 0.5674(6) 0.7701(5) 0.047(3) Uani 1 1 d .
H21 H 0.0693 0.5701 0.7842 0.056 Uiso 1 1 calc R
C22 C 0.0200(4) 0.5655(5) 0.7203(5) 0.040(3) Uani 1 1 d .
C23 C -0.0229(4) 0.5655(6) 0.7002(5) 0.049(3) Uani 1 1 d .
C24 C -0.0433(5) 0.5675(6) 0.6506(6) 0.057(4) Uani 1 1 d .
H24 H -0.0712 0.5684 0.6357 0.069 Uiso 1 1 calc R
C25 C -0.0455(4) 0.5693(7) 0.5734(5) 0.054(4) Uani 1 1 d .
C26 C -0.0347(5) 0.6102(7) 0.5455(6) 0.065(4) Uani 1 1 d .
H26 H -0.0101 0.6312 0.5600 0.078 Uiso 1 1 calc R
C27 C -0.0599(5) 0.6201(8) 0.4967(6) 0.067(4) Uani 1 1 d .
H27 H -0.0528 0.6498 0.4790 0.080 Uiso 1 1 calc R
C28 C -0.0947(5) 0.5877(8) 0.4739(7) 0.070(4) Uani 1 1 d .
H28 H -0.1117 0.5943 0.4407 0.084 Uiso 1 1 calc R
C29 C -0.1040(4) 0.5451(8) 0.5010(7) 0.072(5) Uani 1 1 d .
H29 H -0.1271 0.5204 0.4855 0.086 Uiso 1 1 calc R
C30 C -0.0812(4) 0.5376(7) 0.5483(6) 0.057(4) Uani 1 1 d .
H30 H -0.0898 0.5096 0.5657 0.069 Uiso 1 1 calc R
C31 C 0.0753(3) 0.9635(6) 0.7120(5) 0.037(3) Uani 1 1 d .
C32 C 0.0461(3) 0.8732(5) 0.6811(4) 0.035(3) Uani 1 1 d DU
C33 C 0.0184(3) 0.9674(6) 0.6440(4) 0.035(3) Uani 1 1 d .
C34 C 0.1445(4) 1.0870(6) 0.7974(4) 0.040(3) Uani 1 1 d .
H34 H 0.1457 1.1319 0.8016 0.048 Uiso 1 1 calc R
C35 C 0.1124(4) 1.0604(5) 0.7594(5) 0.040(3) Uani 1 1 d .
H35 H 0.0923 1.0871 0.7372 0.048 Uiso 1 1 calc R
C36 C 0.1096(4) 0.9939(6) 0.7534(5) 0.039(3) Uani 1 1 d .
C37 C 0.1401(4) 0.9565(6) 0.7882(5) 0.049(3) Uani 1 1 d .
H37 H 0.1395 0.9113 0.7862 0.059 Uiso 1 1 calc R
C38 C 0.1715(4) 0.9882(6) 0.8257(5) 0.040(3) Uani 1 1 d .
H38 H 0.1914 0.9632 0.8498 0.048 Uiso 1 1 calc R
C39 C 0.0710(4) 0.6972(6) 0.7064(6) 0.051(4) Uani 1 1 d .
H39 H 0.0923 0.6725 0.7286 0.062 Uiso 1 1 calc R
C40 C 0.0735(4) 0.7620(6) 0.7092(5) 0.043(3) Uani 1 1 d .
H40 H 0.0963 0.7814 0.7335 0.051 Uiso 1 1 calc R
C41 C 0.0426(4) 0.8012(6) 0.6763(4) 0.038(3) Uani 1 1 d .
C42 C 0.0091(4) 0.7709(6) 0.6427(5) 0.047(3) Uani 1 1 d .
H42 H -0.0122 0.7951 0.6199 0.056 Uiso 1 1 calc R
C43 C 0.0070(4) 0.7046(6) 0.6429(5) 0.049(3) Uani 1 1 d .
H43 H -0.0171 0.6850 0.6220 0.059 Uiso 1 1 calc R
C44 C -0.0746(4) 1.0077(7) 0.5364(5) 0.056(4) Uani 1 1 d .
H44 H -0.0961 0.9850 0.5126 0.067 Uiso 1 1 calc R
C45 C -0.0455(4) 0.9714(6) 0.5697(5) 0.052(4) Uani 1 1 d .
H45 H -0.0465 0.9263 0.5674 0.062 Uiso 1 1 calc R
C46 C -0.0141(4) 1.0023(6) 0.6076(5) 0.042(3) Uani 1 1 d .
C47 C -0.0155(4) 1.0703(6) 0.6064(5) 0.049(3) Uani 1 1 d .
H47 H 0.0050 1.0944 0.6305 0.058 Uiso 1 1 calc R
C48 C -0.0475(4) 1.1013(7) 0.5691(6) 0.055(4) Uani 1 1 d .
H48 H -0.0482 1.1465 0.5699 0.066 Uiso 1 1 calc R
C49 C 0.2671(4) 1.1181(6) 0.8514(5) 0.050(3) Uani 1 1 d .
C50 C 0.2353(4) 1.1628(7) 0.8330(6) 0.059(4) Uani 1 1 d .
C51 C 0.2342(4) 1.1974(6) 0.8725(6) 0.056(4) Uani 1 1 d .
C52 C 0.2667(4) 1.1719(6) 0.9172(5) 0.048(3) Uani 1 1 d .
C53 C 0.2874(4) 1.1248(6) 0.9022(5) 0.045(3) Uani 1 1 d .
C54 C 0.3220(4) 1.0876(8) 0.9335(7) 0.085(6) Uani 1 1 d .
H54A H 0.3200 1.0447 0.9202 0.128 Uiso 1 1 calc R
H54B H 0.3237 1.0847 0.9658 0.128 Uiso 1 1 calc R
H54C H 0.3456 1.1085 0.9355 0.128 Uiso 1 1 calc R
C55 C 0.2804(5) 1.0802(8) 0.8189(7) 0.074(5) Uani 1 1 d .
H55A H 0.2966 1.0441 0.8370 0.111 Uiso 1 1 calc R
H55B H 0.2957 1.1079 0.8084 0.111 Uiso 1 1 calc R
H55C H 0.2573 1.0644 0.7906 0.111 Uiso 1 1 calc R
C56 C 0.2088(5) 1.1771(9) 0.7797(6) 0.082(5) Uani 1 1 d .
H56A H 0.2235 1.2020 0.7666 0.123 Uiso 1 1 calc R
H56B H 0.1860 1.2014 0.7766 0.123 Uiso 1 1 calc R
H56C H 0.2002 1.1370 0.7619 0.123 Uiso 1 1 calc R
C57 C 0.2095(5) 1.2541(7) 0.8702(8) 0.082(6) Uani 1 1 d .
H57A H 0.2203 1.2923 0.8625 0.123 Uiso 1 1 calc R
H57B H 0.2093 1.2598 0.9013 0.123 Uiso 1 1 calc R
H57C H 0.1826 1.2473 0.8450 0.123 Uiso 1 1 calc R
C58 C 0.2812(2) 1.1979(3) 0.9661(3) 0.074(5) Uani 1 1 d .
H58A H 0.3002 1.2318 0.9708 0.111 Uiso 1 1 calc R
H58B H 0.2939 1.1639 0.9897 0.111 Uiso 1 1 calc R
H58C H 0.2592 1.2151 0.9704 0.111 Uiso 1 1 calc R
C59 C 0.0759(2) 0.4838(3) 0.6955(3) 0.062(4) Uani 1 1 d R
C60 C 0.0487(2) 0.4720(3) 0.6461(3) 0.066(4) Uani 1 1 d R
C61 C 0.0561(2) 0.5173(3) 0.6168(3) 0.069(4) Uani 1 1 d R
C62 C 0.0879(2) 0.5572(3) 0.6480(3) 0.073(5) Uani 1 1 d R
C63 C 0.1001(2) 0.5365(3) 0.6966(3) 0.082(5) Uani 1 1 d RU
C64 C 0.0828(6) 0.4446(9) 0.7392(8) 0.093(6) Uani 1 1 d .
H64A H 0.1016 0.4665 0.7683 0.139 Uiso 1 1 calc R
H64B H 0.0934 0.4029 0.7369 0.139 Uiso 1 1 calc R
H64C H 0.0580 0.4387 0.7407 0.139 Uiso 1 1 calc R
C65 C 0.0199(6) 0.4165(8) 0.6312(7) 0.101(7) Uani 1 1 d .
H65A H 0.0288 0.3831 0.6166 0.152 Uiso 1 1 calc R
H65B H -0.0061 0.4313 0.6079 0.152 Uiso 1 1 calc R
H65C H 0.0184 0.3994 0.6597 0.152 Uiso 1 1 calc R
C66 C 0.0358(5) 0.5122(9) 0.5634(8) 0.093(6) Uani 1 1 d .
H66A H 0.0369 0.5533 0.5491 0.140 Uiso 1 1 calc R
H66B H 0.0084 0.5001 0.5528 0.140 Uiso 1 1 calc R
H66C H 0.0487 0.4797 0.5530 0.140 Uiso 1 1 calc R
C67 C 0.1042(6) 0.6100(10) 0.6274(8) 0.099(6) Uani 1 1 d .
H67A H 0.1202 0.5907 0.6135 0.148 Uiso 1 1 calc R
H67B H 0.1204 0.6393 0.6533 0.148 Uiso 1 1 calc R
H67C H 0.0824 0.6334 0.6022 0.148 Uiso 1 1 calc R
C68 C 0.1363(5) 0.5625(8) 0.7379(8) 0.088(6) Uani 1 1 d .
H68A H 0.1585 0.5342 0.7445 0.131 Uiso 1 1 calc R
H68B H 0.1319 0.5654 0.7666 0.131 Uiso 1 1 calc R
H68C H 0.1419 0.6049 0.7296 0.131 Uiso 1 1 calc R
C69 C -0.1766(4) 1.1005(8) 0.4072(5) 0.057(4) Uani 1 1 d .
C70 C -0.1567(4) 1.1575(7) 0.4031(5) 0.058(4) Uani 1 1 d .
C71 C -0.1203(4) 1.1410(8) 0.4061(6) 0.064(4) Uani 1 1 d .
C72 C -0.1153(5) 1.0744(7) 0.4140(5) 0.053(4) Uani 1 1 d .
C73 C -0.1478(4) 1.0466(6) 0.4166(5) 0.051(3) Uani 1 1 d .
C74 C -0.2177(4) 1.0933(9) 0.3997(6) 0.069(5) Uani 1 1 d .
H74A H -0.2248 1.1304 0.4132 0.104 Uiso 1 1 calc R
H74B H -0.2198 1.0546 0.4159 0.104 Uiso 1 1 calc R
H74C H -0.2353 1.0903 0.3651 0.104 Uiso 1 1 calc R
C75 C -0.1748(5) 1.2228(8) 0.3920(6) 0.077(5) Uani 1 1 d .
H75A H -0.1552 1.2545 0.4114 0.116 Uiso 1 1 calc R
H75B H -0.1969 1.2243 0.3998 0.116 Uiso 1 1 calc R
H75C H -0.1841 1.2321 0.3577 0.116 Uiso 1 1 calc R
C76 C -0.0943(6) 1.1864(8) 0.3949(7) 0.093(6) Uani 1 1 d .
H76A H -0.1047 1.1908 0.3599 0.140 Uiso 1 1 calc R
H76B H -0.0676 1.1694 0.4086 0.140 Uiso 1 1 calc R
H76C H -0.0940 1.2281 0.4092 0.140 Uiso 1 1 calc R
C77 C -0.0793(5) 1.0324(8) 0.4185(7) 0.080(5) Uani 1 1 d .
H77A H -0.0727 1.0014 0.4445 0.120 Uiso 1 1 calc R
H77B H -0.0567 1.0600 0.4257 0.120 Uiso 1 1 calc R
H77C H -0.0864 1.0100 0.3881 0.120 Uiso 1 1 calc R
C78 C -0.1586(5) 0.9762(8) 0.4148(6) 0.073(5) Uani 1 1 d .
H78A H -0.1593 0.9567 0.3858 0.110 Uiso 1 1 calc R
H78B H -0.1843 0.9723 0.4141 0.110 Uiso 1 1 calc R
H78C H -0.1389 0.9545 0.4434 0.110 Uiso 1 1 calc R
C79 C 0.2163(6) 0.7147(10) 0.8019(7) 0.166(12) Uiso 1 1 d D
C80 C 0.6752(16) 0.943(3) 0.903(2) 0.232(19) Uiso 1 1 d .
C81 C 0.0398(4) 0.9437(6) 0.7974(5) 0.095(6) Uiso 1 1 d GD
C82 C 0.0172(4) 0.9948(7) 0.7705(5) 0.092(6) Uiso 1 1 d G
C83 C 0.0296(4) 1.0572(7) 0.7850(6) 0.153(10) Uiso 1 1 d GD
C84 C 0.0645(4) 1.0683(6) 0.8264(6) 0.127(8) Uiso 1 1 d G
H84 H 0.0730 1.1107 0.8363 0.152 Uiso 1 1 calc R
C85 C 0.0871(4) 1.0172(7) 0.8534(5) 0.077(5) Uiso 1 1 d G
H85 H 0.1109 1.0248 0.8816 0.092 Uiso 1 1 calc R
C86 C 0.0748(4) 0.9549(6) 0.8388(5) 0.161(11) Uiso 1 1 d GD
C87 C 0.0955(11) 0.9018(12) 0.8647(14) 0.38(4) Uiso 1 1 d D
H87 H 0.1188 0.9028 0.8944 0.457 Uiso 1 1 calc R
C88 C 0.0761(7) 0.8463(11) 0.8393(9) 0.114(7) Uiso 1 1 d D
H88 H 0.0912 0.8100 0.8552 0.137 Uiso 1 1 calc R
C89 C 0.0391(7) 0.8248(10) 0.7952(9) 0.115(7) Uiso 1 1 d D
C90 C 0.0195(6) 0.8834(9) 0.7742(9) 0.123(8) Uiso 1 1 d D
C91 C 0.0171(6) 1.1207(10) 0.7710(7) 0.177(13) Uiso 1 1 d D
H91 H 0.0305 1.1577 0.7881 0.212 Uiso 1 1 calc R
C92 C 0.0168(9) 0.7725(14) 0.7681(12) 0.195(15) Uiso 1 1 d D
H92 H 0.0286 0.7319 0.7782 0.234 Uiso 1 1 calc R
C93 C 0.1963(7) 0.1756(11) 0.4053(8) 0.115(7) Uiso 1 1 d .
H93A H 0.2198 0.1884 0.4025 0.173 Uiso 1 1 calc R
H93B H 0.1740 0.2013 0.3835 0.173 Uiso 1 1 calc R
H93C H 0.1908 0.1305 0.3968 0.173 Uiso 1 1 calc R
C94 C 0.2034(13) 0.186(2) 0.4602(16) 0.242(19) Uiso 1 1 d .
H94A H 0.2157 0.2287 0.4700 0.291 Uiso 1 1 calc R
H94B H 0.1770 0.1896 0.4587 0.291 Uiso 1 1 calc R
C95 C 0.2221(10) 0.1481(18) 0.5412(14) 0.179(13) Uiso 1 1 d .
H95A H 0.1956 0.1347 0.5357 0.215 Uiso 1 1 calc R
H95B H 0.2263 0.1922 0.5536 0.215 Uiso 1 1 calc R
C96 C 0.2504(12) 0.1075(18) 0.5763(15) 0.220(17) Uiso 1 1 d .
H96A H 0.2480 0.1099 0.6063 0.331 Uiso 1 1 calc R
H96B H 0.2767 0.1211 0.5823 0.331 Uiso 1 1 calc R
H96C H 0.2460 0.0636 0.5644 0.331 Uiso 1 1 calc R
O10 O 0.2242(7) 0.1465(10) 0.4970(11) 0.203(11) Uani 1 1 d .
C97 C 0.1942(9) 0.968(2) 0.7145(8) 0.22(2) Uani 1 1 d .
O11 O 0.2205(7) 0.9333(11) 0.7594(6) 0.196(10) Uani 1 1 d .
C98 C 0.8655(11) 0.3382(17) 0.1123(13) 0.189(13) Uiso 1 1 d .
O12 O 0.9011(7) 0.3142(12) 0.0996(9) 0.204(9) Uiso 1 1 d .
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
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
C1 Ir1 N1 78.6(4) . .
C1 Ir1 N7 86.0(4) . .
N1 Ir1 N7 87.9(4) . .
C1 Ir1 C52 99.1(5) . .
N1 Ir1 C52 113.9(5) . .
N7 Ir1 C52 158.2(5) . .
C1 Ir1 C51 99.6(5) . .
N1 Ir1 C51 153.7(5) . .
N7 Ir1 C51 118.3(5) . .
C52 Ir1 C51 40.0(5) . .
C1 Ir1 C50 131.8(5) . .
N1 Ir1 C50 149.4(5) . .
N7 Ir1 C50 96.5(5) . .
C52 Ir1 C50 64.3(6) . .
C51 Ir1 C50 37.9(5) . .
C1 Ir1 C53 131.9(5) . .
N1 Ir1 C53 97.0(4) . .
N7 Ir1 C53 142.1(4) . .
C52 Ir1 C53 38.7(5) . .
C51 Ir1 C53 64.3(5) . .
C50 Ir1 C53 61.7(5) . .
C1 Ir1 C49 161.6(5) . .
N1 Ir1 C49 113.2(5) . .
N7 Ir1 C49 107.7(4) . .
C52 Ir1 C49 63.6(5) . .
C51 Ir1 C49 63.4(5) . .
C50 Ir1 C49 36.8(5) . .
C53 Ir1 C49 36.3(5) . .
C22 Ir2 N8 85.9(4) . .
C22 Ir2 C59 94.0(4) . .
N8 Ir2 C59 142.7(3) . .
C22 Ir2 C60 114.1(4) . .
N8 Ir2 C60 159.8(3) . .
C59 Ir2 C60 38.75(11) . .
C22 Ir2 N3 79.3(5) . .
N8 Ir2 N3 88.5(4) . .
C59 Ir2 N3 128.2(3) . .
C60 Ir2 N3 97.7(4) . .
C22 Ir2 C63 110.5(4) . .
N8 Ir2 C63 107.3(3) . .
C59 Ir2 C63 38.40(11) . .
C60 Ir2 C63 64.22(17) . .
N3 Ir2 C63 161.6(4) . .
C22 Ir2 C61 152.4(4) . .
N8 Ir2 C61 121.8(3) . .
C59 Ir2 C61 64.18(17) . .
C60 Ir2 C61 38.28(11) . .
N3 Ir2 C61 100.4(4) . .
C63 Ir2 C61 63.51(17) . .
C22 Ir2 C62 147.7(4) . .
N8 Ir2 C62 98.0(3) . .
C59 Ir2 C62 63.80(17) . .
C60 Ir2 C62 63.72(17) . .
N3 Ir2 C62 132.6(4) . .
C63 Ir2 C62 37.75(11) . .
C61 Ir2 C62 37.69(11) . .
C4 Ir3 N9 84.5(4) 2_556 .
C4 Ir3 N2 78.3(5) 2_556 2_556
N9 Ir3 N2 88.0(4) . 2_556
C4 Ir3 C69 94.0(6) 2_556 .
N9 Ir3 C69 145.0(5) . .
N2 Ir3 C69 126.0(5) 2_556 .
C4 Ir3 C73 107.4(6) 2_556 .
N9 Ir3 C73 106.7(4) . .
N2 Ir3 C73 164.4(4) 2_556 .
C69 Ir3 C73 40.5(5) . .
C4 Ir3 C70 118.2(5) 2_556 .
N9 Ir3 C70 157.1(5) . .
N2 Ir3 C70 99.1(5) 2_556 .
C69 Ir3 C70 38.8(6) . .
C73 Ir3 C70 65.4(5) . .
C4 Ir3 C72 143.9(6) 2_556 .
N9 Ir3 C72 98.7(5) . .
N2 Ir3 C72 137.6(5) 2_556 .
C69 Ir3 C72 63.1(5) . .
C73 Ir3 C72 37.1(5) . .
C70 Ir3 C72 61.6(5) . .
C4 Ir3 C71 154.3(5) 2_556 .
N9 Ir3 C71 120.8(5) . .
N2 Ir3 C71 105.3(5) 2_556 .
C69 Ir3 C71 62.9(6) . .
C73 Ir3 C71 63.1(5) . .
C70 Ir3 C71 36.4(5) . .
C72 Ir3 C71 36.5(5) . .
C7 N1 C8 117.5(11) . .
C7 N1 Ir1 115.7(8) . .
C8 N1 Ir1 126.8(8) . .
C14 N2 C15 118.6(11) . .
C14 N2 Ir3 114.3(8) . 2_556
C15 N2 Ir3 127.1(9) . 2_556
C24 N3 C25 121.1(13) . .
C24 N3 Ir2 111.5(10) . .
C25 N3 Ir2 127.4(10) . .
C32 N4 C31 114.0(10) . .
C31 N5 C33 113.5(10) . .
C33 N6 C32 113.3(11) . .
C38 N7 C34 118.9(10) . .
C38 N7 Ir1 123.0(8) . .
C34 N7 Ir1 118.1(8) . .
C43 N8 C39 115.8(10) . .
C43 N8 Ir2 125.6(8) . .
C39 N8 Ir2 118.6(8) . .
C48 N9 C44 113.3(11) . .
C48 N9 Ir3 125.7(8) . .
C44 N9 Ir3 120.9(9) . .
O1 S1 O2 120.3(11) . .
O1 S1 O3 113.6(11) . .
O2 S1 O3 114.7(12) . .
O1 S1 C79 104.8(10) . .
O2 S1 C79 104.4(12) . .
O3 S1 C79 94.2(12) . .
O4 S2 O6 113.2(14) . .
O4 S2 O5 124.3(16) . .
O6 S2 O5 108.4(11) . .
O4 S2 C80 110(2) . .
O6 S2 C80 95(2) . .
O5 S2 C80 102(2) . .
C6 C1 C2 115.9(10) . .
C6 C1 Ir1 131.1(9) . .
C2 C1 Ir1 113.0(8) . .
C1 C2 C7 115.2(11) . .
C1 C2 C3 124.0(10) . .
C7 C2 C3 120.8(11) . .
C4 C3 C2 117.6(11) . .
C3 C4 C5 118.7(11) . .
C3 C4 Ir3 127.9(10) . 2_556
C5 C4 Ir3 113.3(9) . 2_556
C14 C5 C6 122.5(11) . .
C14 C5 C4 115.4(11) . .
C6 C5 C4 122.1(11) . .
C1 C6 C5 121.3(11) . .
N1 C7 C2 117.5(12) . .
C13 C8 C9 118.6(13) . .
C13 C8 N1 122.1(13) . .
C9 C8 N1 119.2(13) . .
C10 C9 C8 120.5(16) . .
C9 C10 C11 119.7(16) . .
C12 C11 C10 118.5(15) . .
C13 C12 C11 121.7(17) . .
C12 C13 C8 120.8(16) . .
N2 C14 C5 118.8(11) . .
C16 C15 C20 120.4(13) . .
C16 C15 N2 122.2(12) . .
C20 C15 N2 117.2(12) . .
C15 C16 C17 120.1(15) . .
C18 C17 C16 119.6(16) . .
C19 C18 C17 120.1(15) . .
C18 C19 C20 120.8(16) . .
C15 C20 C19 118.6(15) . .
C22 C21 C23 120.9(13) . 2_556
C21 C22 C23 117.5(11) . .
C21 C22 Ir2 130.4(10) . .
C23 C22 Ir2 112.1(10) . .
C24 C23 C21 122.5(15) . 2_556
C24 C23 C22 115.9(13) . .
C21 C23 C22 121.5(13) 2_556 .
N3 C24 C23 121.1(15) . .
N3 C25 C30 122.2(14) . .
N3 C25 C26 121.5(14) . .
C30 C25 C26 115.6(14) . .
C27 C26 C25 120.6(16) . .
C28 C27 C26 121.2(17) . .
C27 C28 C29 117.6(17) . .
C30 C29 C28 121.9(15) . .
C29 C30 C25 122.8(15) . .
N5 C31 N4 127.8(11) . .
N5 C31 C36 118.6(11) . .
N4 C31 C36 113.6(11) . .
N4 C32 N6 127.1(11) . .
N4 C32 C41 121.1(10) . .
N6 C32 C41 111.3(11) . .
N6 C33 N5 124.0(11) . .
N6 C33 C46 116.6(11) . .
N5 C33 C46 119.2(11) . .
N7 C34 C35 121.6(11) . .
C34 C35 C36 120.0(12) . .
C35 C36 C37 117.5(12) . .
C35 C36 C31 121.3(11) . .
C37 C36 C31 121.1(11) . .
C38 C37 C36 118.0(11) . .
N7 C38 C37 123.7(12) . .
C40 C39 N8 121.7(12) . .
C39 C40 C41 121.4(12) . .
C42 C41 C40 117.4(11) . .
C42 C41 C32 122.6(11) . .
C40 C41 C32 119.9(10) . .
C41 C42 C43 119.3(12) . .
N8 C43 C42 124.1(12) . .
N9 C44 C45 128.6(13) . .
C44 C45 C46 118.4(13) . .
C45 C46 C47 115.5(12) . .
C45 C46 C33 122.0(11) . .
C47 C46 C33 122.4(12) . .
C48 C47 C46 119.5(13) . .
N9 C48 C47 124.5(12) . .
C53 C49 C50 108.5(13) . .
C53 C49 C55 127.2(14) . .
C50 C49 C55 123.2(14) . .
C53 C49 Ir1 70.9(7) . .
C50 C49 Ir1 70.2(8) . .
C55 C49 Ir1 133.7(9) . .
C49 C50 C51 109.6(14) . .
C49 C50 C56 125.9(15) . .
C51 C50 C56 124.2(14) . .
C49 C50 Ir1 73.0(8) . .
C51 C50 Ir1 68.6(7) . .
C56 C50 Ir1 129.4(10) . .
C50 C51 C52 106.2(12) . .
C50 C51 C57 128.1(16) . .
C52 C51 C57 125.1(15) . .
C50 C51 Ir1 73.5(8) . .
C52 C51 Ir1 68.5(7) . .
C57 C51 Ir1 128.9(9) . .
C58 C52 C53 125.0(12) . .
C58 C52 C51 126.9(11) . .
C53 C52 C51 106.9(11) . .
C58 C52 Ir1 128.9(8) . .
C53 C52 Ir1 75.0(7) . .
C51 C52 Ir1 71.4(7) . .
C49 C53 C54 124.2(14) . .
C49 C53 C52 108.5(12) . .
C54 C53 C52 127.2(14) . .
C49 C53 Ir1 72.8(7) . .
C54 C53 Ir1 124.5(9) . .
C52 C53 Ir1 66.3(7) . .
C60 C59 C63 108.0 . .
C60 C59 C64 128.1(9) . .
C63 C59 C64 123.5(9) . .
C60 C59 Ir2 70.8(2) . .
C63 C59 Ir2 72.39(19) . .
C64 C59 Ir2 128.4(7) . .
C59 C60 C61 108.0 . .
C59 C60 C65 122.2(8) . .
C61 C60 C65 129.6(8) . .
C59 C60 Ir2 70.4(2) . .
C61 C60 Ir2 72.6(2) . .
C65 C60 Ir2 125.7(8) . .
C60 C61 C62 108.0 . .
C60 C61 C66 120.6(8) . .
C62 C61 C66 130.8(8) . .
C60 C61 Ir2 69.17(18) . .
C62 C61 Ir2 72.01(19) . .
C66 C61 Ir2 130.6(8) . .
C63 C62 C61 108.0 . .
C63 C62 C67 130.8(8) . .
C61 C62 C67 121.1(8) . .
C63 C62 Ir2 70.0(2) . .
C61 C62 Ir2 70.30(19) . .
C67 C62 Ir2 126.9(8) . .
C62 C63 C59 108.0 . .
C62 C63 C68 121.8(9) . .
C59 C63 C68 129.6(9) . .
C62 C63 Ir2 72.3(2) . .
C59 C63 Ir2 69.21(18) . .
C68 C63 Ir2 131.0(7) . .
C70 C69 C74 128.8(14) . .
C70 C69 C73 105.7(12) . .
C74 C69 C73 125.3(15) . .
C70 C69 Ir3 70.9(8) . .
C74 C69 Ir3 127.6(10) . .
C73 C69 Ir3 69.8(8) . .
C71 C70 C69 109.6(13) . .
C71 C70 C75 125.7(15) . .
C69 C70 C75 124.4(14) . .
C71 C70 Ir3 75.1(9) . .
C69 C70 Ir3 70.3(8) . .
C75 C70 Ir3 126.0(11) . .
C70 C71 C72 107.9(13) . .
C70 C71 C76 124.2(15) . .
C72 C71 C76 127.3(14) . .
C70 C71 Ir3 68.5(8) . .
C72 C71 Ir3 70.7(8) . .
C76 C71 Ir3 133.1(12) . .
C73 C72 C71 111.5(12) . .
C73 C72 C77 121.1(13) . .
C71 C72 C77 127.4(14) . .
C73 C72 Ir3 68.9(8) . .
C71 C72 Ir3 72.8(8) . .
C77 C72 Ir3 126.5(10) . .
C72 C73 C69 105.1(12) . .
C72 C73 C78 129.0(13) . .
C69 C73 C78 123.9(13) . .
C72 C73 Ir3 74.0(8) . .
C69 C73 Ir3 69.7(8) . .
C78 C73 Ir3 132.8(10) . .
F3 C79 F1 105.6(14) . .
F3 C79 F2 104.2(15) . .
F1 C79 F2 103.3(15) . .
F3 C79 S1 119.8(15) . .
F1 C79 S1 117.1(16) . .
F2 C79 S1 104.9(16) . .
F6 C80 F5 117(5) . .
F6 C80 F4 96(4) . .
F5 C80 F4 88(3) . .
F6 C80 S2 120(4) . .
F5 C80 S2 118(4) . .
F4 C80 S2 105(3) . .
C82 C81 C86 120.0 . .
C82 C81 C90 108.5(13) . .
C86 C81 C90 131.5(13) . .
C82 C82 C81 129.7 2_556 .
C82 C82 C83 110.3 2_556 .
C81 C82 C83 120.0 . .
C82 C83 C84 120.0 . .
C82 C83 C91 140.0(11) . .
C84 C83 C91 100.0(11) . .
C85 C84 C83 120.0 . .
C86 C85 C84 120.0 . .
C87 C86 C85 122.8(13) . .
C87 C86 C81 117.2(13) . .
C85 C86 C81 120.0 . .
C86 C87 C88 108.5(18) . .
C87 C88 C89 142(2) . .
C92 C89 C90 110(2) . .
C92 C89 C88 146(2) . .
C90 C89 C88 103.7(19) . .
C89 C90 C81 117.2(19) . .
C89 C90 C90 120.7(13) . 2_556
C81 C90 C90 121.7(11) . 2_556
C91 C91 C83 109.6(8) 2_556 .
C92 C92 C89 128.7(17) 2_556 .
O10 C94 C93 124(4) . .
O10 C95 C96 112(3) . .
C94 O10 C95 123(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 2.060(11) .
Ir1 N1 2.100(9) .
Ir1 N7 2.118(10) .
Ir1 C52 2.127(12) .
Ir1 C51 2.166(12) .
Ir1 C50 2.232(14) .
Ir1 C53 2.244(11) .
Ir1 C49 2.268(13) .
Ir2 C22 2.055(11) .
Ir2 N8 2.089(9) .
Ir2 C59 2.138(6) .
Ir2 C60 2.142(6) .
Ir2 N3 2.152(12) .
Ir2 C63 2.179(7) .
Ir2 C61 2.187(6) .
Ir2 C62 2.209(7) .
Ir3 C4 2.055(12) 2_556
Ir3 N9 2.079(10) .
Ir3 N2 2.098(10) 2_556
Ir3 C69 2.162(14) .
Ir3 C73 2.163(14) .
Ir3 C70 2.170(13) .
Ir3 C72 2.228(13) .
Ir3 C71 2.255(15) .
N1 C7 1.289(15) .
N1 C8 1.469(15) .
N2 C14 1.310(15) .
N2 C15 1.440(15) .
N2 Ir3 2.098(10) 2_556
N3 C24 1.314(17) .
N3 C25 1.377(18) .
N4 C32 1.243(12) .
N4 C31 1.341(15) .
N5 C31 1.302(15) .
N5 C33 1.360(14) .
N6 C33 1.337(15) .
N6 C32 1.382(12) .
N7 C38 1.294(14) .
N7 C34 1.360(15) .
N8 C43 1.355(16) .
N8 C39 1.398(15) .
N9 C48 1.325(17) .
N9 C44 1.332(16) .
O1 S1 1.412(14) .
O2 S1 1.461(16) .
O3 S1 1.474(14) .
O4 S2 1.369(15) .
O5 S2 1.463(16) .
O6 S2 1.450(16) .
S1 C79 1.733(16) .
S2 C80 1.68(5) .
F1 C79 1.344(16) .
F2 C79 1.351(17) .
F3 C79 1.338(16) .
F4 C80 1.54(5) .
F5 C80 1.36(5) .
F6 C80 1.23(5) .
C1 C6 1.400(16) .
C1 C2 1.423(17) .
C2 C7 1.430(16) .
C2 C3 1.441(17) .
C3 C4 1.405(17) .
C4 C5 1.418(18) .
C4 Ir3 2.055(11) 2_556
C5 C14 1.380(16) .
C5 C6 1.410(16) .
C8 C13 1.38(2) .
C8 C9 1.38(2) .
C9 C10 1.369(19) .
C10 C11 1.41(2) .
C11 C12 1.36(2) .
C12 C13 1.35(2) .
C15 C16 1.344(19) .
C15 C20 1.361(18) .
C16 C17 1.377(19) .
C17 C18 1.37(2) .
C18 C19 1.32(2) .
C19 C20 1.40(2) .
C21 C22 1.372(18) .
C21 C23 1.386(18) 2_556
C22 C23 1.456(19) .
C23 C24 1.36(2) .
C23 C21 1.386(18) 2_556
C25 C30 1.384(19) .
C25 C26 1.39(2) .
C26 C27 1.38(2) .
C27 C28 1.36(2) .
C28 C29 1.37(2) .
C29 C30 1.33(2) .
C31 C36 1.488(17) .
C32 C41 1.505(16) .
C33 C46 1.431(17) .
C34 C35 1.366(16) .
C35 C36 1.395(16) .
C36 C37 1.404(18) .
C37 C38 1.393(17) .
C39 C40 1.351(16) .
C40 C41 1.409(17) .
C41 C42 1.376(16) .
C42 C43 1.383(18) .
C44 C45 1.347(18) .
C45 C46 1.393(18) .
C46 C47 1.416(17) .
C47 C48 1.394(19) .
C49 C53 1.405(19) .
C49 C50 1.42(2) .
C49 C55 1.53(2) .
C50 C51 1.43(2) .
C50 C56 1.52(2) .
C51 C52 1.47(2) .
C51 C57 1.487(19) .
C52 C58 1.452(15) .
C52 C53 1.453(18) .
C53 C54 1.451(19) .
C59 C60 1.4200 .
C59 C63 1.4201 .
C59 C64 1.492(19) .
C60 C61 1.4200 .
C60 C65 1.51(2) .
C61 C62 1.4202 .
C61 C66 1.47(2) .
C62 C63 1.4199 .
C62 C67 1.53(2) .
C63 C68 1.487(18) .
C69 C70 1.44(2) .
C69 C74 1.48(2) .
C69 C73 1.497(19) .
C70 C71 1.38(2) .
C70 C75 1.490(19) .
C71 C72 1.40(2) .
C71 C76 1.51(2) .
C72 C73 1.40(2) .
C72 C77 1.57(2) .
C73 C78 1.51(2) .
C81 C82 1.382(8) .
C81 C86 1.382(8) .
C81 C90 1.475(16) .
C82 C82 1.34(3) 2_556
C82 C83 1.382(8) .
C83 C84 1.382(8) .
C83 C91 1.404(17) .
C84 C85 1.382(8) .
C85 C86 1.382(8) .
C86 C87 1.380(17) .
C87 C88 1.403(19) .
C88 C89 1.51(3) .
C89 C92 1.398(18) .
C89 C90 1.422(17) .
C90 C90 1.55(4) 2_556
C91 C91 1.356(19) 2_556
C92 C92 1.26(6) 2_556
C93 C94 1.60(4) .
C94 O10 1.34(4) .
C95 O10 1.40(3) .
C95 C96 1.41(4) .
C97 O11 1.47(4) .
C98 O12 1.64(4) .
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
1 0.000 0.738 0.250 1177.4 205.0
2 0.500 0.762 -0.250 1179.2 213.1
3 0.500 0.238 0.250 1174.2 205.6
4 1.000 0.262 -0.250 1176.1 213.7
