#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/10/7111054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111054
loop_
_publ_author_name
'Cowley, Alan H.'
'Macdonald, Charles L. B.'
'Silverman, Joel S.'
'Gorden, John D.'
'Voigt, Andreas'
_publ_section_title
;
 Triple-decker main group cations
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              175
_journal_paper_doi               10.1039/b005425i
_journal_year                    2001
_chemical_compound_source        selfmade
_chemical_formula_analytical     'C69.50 H40 B2 F30 In2 O'
_chemical_formula_moiety         '[C24 H31 In2][C36 H1 F30 O][C7 H8][C3.5 H4]'
_chemical_formula_structural
;
[(C7 H8) In (C10 H15) In (C7 H8)][((C6 F5)3 B)2 O H] [C7 H8][C3.5 H4]
;
_chemical_formula_sum            'C69.5 H40 B2 F30 In2 O'
_chemical_formula_weight         1712.28
_chemical_melting_point          360.15
_chemical_name_common
;
mu-cyclopentadienidebis(toluene indium) 
mu-hydroxybis(tris(pentafluorophenyl)borate toluene solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.042(3)
_cell_length_b                   20.771(4)
_cell_length_c                   21.165(4)
_cell_measurement_reflns_used    n/a
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      n/a
_cell_measurement_theta_min      n/a
_cell_volume                     6717(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL-Plus, XP, Siemens, 1994'
_computing_publication_material  'SHELXTL-Plus, XCIF, Siemens, 1994'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Nonius KAPPA-CCD'
_diffrn_measurement_method       '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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25963
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  n/a
_exptl_absorpt_correction_T_min  n/a
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       block
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.395
_refine_ls_goodness_of_fit_obs   1.441
_refine_ls_hydrogen_treatment    n/a
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         15127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.396
_refine_ls_restrained_S_obs      1.441
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.465
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0546P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1268
_refine_ls_wR_factor_obs         0.1150
_reflns_number_observed          11881
_reflns_number_total             15133
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005425isup1.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '87 C' was changed to '360.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6716.6(23)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C69.50 H40 B2 F30 In2 O'
_cod_database_code               7111054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 0.152681(14) 0.821951(11) 0.340720(10) 0.03551(8) Uani 1 d .
In2 In 0.29758(2) 0.685023(11) 0.535186(11) 0.03915(8) Uani 1 d .
B1 B -0.3250(2) 0.75479(14) -0.13445(14) 0.0234(6) Uani 1 d .
B2 B -0.3192(2) 0.61558(14) -0.10857(14) 0.0232(6) Uani 1 d .
O O -0.33225(13) 0.68112(9) -0.14689(11) 0.0246(4) Uani 1 d .
H1 H -0.3429(27) 0.6741(20) -0.1744(19) 0.045(14) Uiso 1 d .
F52 F -0.20539(11) 0.68831(7) -0.20510(8) 0.0304(3) Uani 1 d .
F53 F -0.07653(12) 0.74511(9) -0.23712(9) 0.0417(4) Uani 1 d .
F54 F -0.04524(12) 0.87387(9) -0.21551(8) 0.0443(4) Uani 1 d .
F55 F -0.14812(14) 0.94391(9) -0.16046(10) 0.0518(5) Uani 1 d .
F56 F -0.27479(12) 0.88716(8) -0.12308(9) 0.0408(4) Uani 1 d .
F62 F -0.40437(11) 0.72548(8) -0.27331(7) 0.0356(4) Uani 1 d .
F63 F -0.54421(13) 0.77910(10) -0.35971(8) 0.0506(5) Uani 1 d .
F64 F -0.63120(12) 0.87669(11) -0.32087(9) 0.0542(5) Uani 1 d .
F65 F -0.57781(12) 0.91599(9) -0.19237(9) 0.0472(5) Uani 1 d .
F66 F -0.44085(11) 0.86378(8) -0.10548(8) 0.0357(4) Uani 1 d .
F72 F -0.45818(10) 0.73467(8) -0.07021(7) 0.0331(4) Uani 1 d .
F73 F -0.44723(12) 0.75693(10) 0.05563(9) 0.0469(5) Uani 1 d .
F74 F -0.29313(15) 0.79937(11) 0.14284(9) 0.0572(5) Uani 1 d .
F75 F -0.15183(13) 0.81583(9) 0.09978(9) 0.0502(5) Uani 1 d .
F76 F -0.16085(10) 0.79449(8) -0.02469(7) 0.0336(4) Uani 1 d .
F82 F -0.36426(10) 0.61846(8) 0.02110(7) 0.0322(4) Uani 1 d .
F83 F -0.25022(12) 0.63517(9) 0.14059(8) 0.0418(4) Uani 1 d .
F84 F -0.07859(12) 0.65517(10) 0.15521(8) 0.0480(5) Uani 1 d .
F85 F -0.02233(10) 0.66114(9) 0.04600(8) 0.0392(4) Uani 1 d .
F86 F -0.13500(10) 0.64731(8) -0.07420(7) 0.0289(3) Uani 1 d .
F92 F -0.17504(10) 0.51398(7) -0.05302(7) 0.0301(3) Uani 1 d .
F93 F -0.11677(12) 0.43150(8) -0.12359(9) 0.0423(4) Uani 1 d .
F94 F -0.18002(15) 0.43077(9) -0.25813(9) 0.0553(5) Uani 1 d .
F95 F -0.30604(13) 0.51738(9) -0.32165(8) 0.0447(4) Uani 1 d .
F96 F -0.36839(11) 0.60072(8) -0.25157(7) 0.0350(4) Uani 1 d .
F102 F -0.34395(10) 0.49866(8) -0.04486(8) 0.0340(4) Uani 1 d .
F103 F -0.49293(11) 0.43937(9) -0.05076(10) 0.0512(5) Uani 1 d .
F104 F -0.64940(12) 0.49200(10) -0.12111(11) 0.0600(6) Uani 1 d .
F105 F -0.65178(11) 0.60439(10) -0.18745(9) 0.0497(5) Uani 1 d .
F106 F -0.50535(10) 0.66177(8) -0.18724(8) 0.0337(4) Uani 1 d .
C11 C 0.2871(2) 0.79059(14) 0.45679(13) 0.0300(6) Uani 1 d .
C12 C 0.2109(2) 0.79583(14) 0.47894(13) 0.0294(6) Uani 1 d .
C13 C 0.1532(2) 0.74425(14) 0.45031(13) 0.0310(6) Uani 1 d .
C14 C 0.1936(2) 0.70666(14) 0.41062(13) 0.0304(6) Uani 1 d .
C15 C 0.2760(2) 0.73531(14) 0.41466(13) 0.0288(6) Uani 1 d .
C110 C 0.3633(2) 0.8362(2) 0.4746(2) 0.0419(7) Uani 1 d .
H6A H 0.3903(10) 0.8360(8) 0.5218(2) 0.063 Uiso 1 calc R
H6B H 0.3431(3) 0.8789(2) 0.4604(10) 0.063 Uiso 1 calc R
H6C H 0.4052(7) 0.8229(6) 0.4531(9) 0.063 Uiso 1 calc R
C120 C 0.1972(2) 0.8452(2) 0.52620(15) 0.0412(7) Uani 1 d .
H7A H 0.1360(3) 0.8481(8) 0.5218(8) 0.062 Uiso 1 calc R
H7B H 0.2178(14) 0.8862(3) 0.5163(7) 0.062 Uiso 1 calc R
H7C H 0.2291(12) 0.8330(6) 0.5708(2) 0.062 Uiso 1 calc R
C130 C 0.0656(2) 0.7332(2) 0.4600(2) 0.0446(8) Uani 1 d .
H8A H 0.0301(6) 0.7710(5) 0.4467(11) 0.067 Uiso 1 calc R
H8B H 0.0732(2) 0.7244(11) 0.5059(3) 0.067 Uiso 1 calc R
H8C H 0.0375(7) 0.6973(7) 0.4335(9) 0.067 Uiso 1 calc R
C140 C 0.1562(2) 0.6470(2) 0.3716(2) 0.0427(7) Uani 1 d .
H9A H 0.1344(14) 0.6574(3) 0.3253(2) 0.064 Uiso 1 calc R
H9B H 0.1092(10) 0.6307(6) 0.3863(8) 0.064 Uiso 1 calc R
H9C H 0.2011(4) 0.6149(4) 0.3784(9) 0.064 Uiso 1 calc R
C150 C 0.3396(2) 0.7118(2) 0.38022(15) 0.0387(7) Uani 1 d .
H10A H 0.3514(11) 0.7458(4) 0.3534(9) 0.058 Uiso 1 calc R
H10B H 0.3150(6) 0.6757(7) 0.3526(9) 0.058 Uiso 1 calc R
H10C H 0.3932(6) 0.6991(10) 0.41274(15) 0.058 Uiso 1 calc R
C21 C 0.1858(3) 0.8440(2) 0.1721(2) 0.0548(10) Uani 1 d .
C22 C 0.0973(3) 0.8336(2) 0.1551(2) 0.0649(11) Uani 1 d .
H22A H 0.0587(3) 0.8672(2) 0.1384(2) 0.078 Uiso 1 calc R
C23 C 0.0656(3) 0.7737(2) 0.1626(2) 0.0622(10) Uani 1 d .
H23A H 0.0054(3) 0.7672(2) 0.1504(2) 0.075 Uiso 1 calc R
C24 C 0.1205(2) 0.7236(2) 0.1874(2) 0.0458(8) Uani 1 d .
H24A H 0.0976(2) 0.6833(2) 0.1917(2) 0.055 Uiso 1 calc R
C25 C 0.2090(2) 0.7324(2) 0.2062(2) 0.0463(8) Uani 1 d .
H25A H 0.2465(2) 0.6983(2) 0.2235(2) 0.056 Uiso 1 calc R
C26 C 0.2427(2) 0.7933(2) 0.1990(2) 0.0533(9) Uani 1 d .
H26A H 0.3029(2) 0.7999(2) 0.2120(2) 0.064 Uiso 1 calc R
C27 C 0.2176(4) 0.9106(2) 0.1651(3) 0.0838(14) Uani 1 d .
H27A H 0.2804(4) 0.9109(2) 0.1787(3) 0.126 Uiso 1 calc R
H27B H 0.1973(4) 0.9398(2) 0.1924(3) 0.126 Uiso 1 calc R
H27C H 0.1955(4) 0.9239(2) 0.1196(3) 0.126 Uiso 1 calc R
C31 C 0.4285(3) 0.5466(2) 0.6083(2) 0.0682(13) Uani 1 d .
C32 C 0.3601(3) 0.5162(2) 0.5595(3) 0.0726(13) Uani 1 d .
H32A H 0.3194(3) 0.4918(2) 0.5723(3) 0.087 Uiso 1 calc R
C33 C 0.3523(3) 0.5216(2) 0.4952(2) 0.0723(12) Uani 1 d .
H33A H 0.3082(3) 0.4993(2) 0.4641(2) 0.087 Uiso 1 calc R
C34 C 0.4083(3) 0.5593(2) 0.4746(2) 0.0537(9) Uani 1 d .
H34A H 0.4017(3) 0.5631(2) 0.4295(2) 0.064 Uiso 1 calc R
C35 C 0.4741(2) 0.5918(2) 0.5197(2) 0.0497(8) Uani 1 d .
H35A H 0.5117(2) 0.6176(2) 0.5050(2) 0.060 Uiso 1 calc R
C36 C 0.4854(2) 0.5866(2) 0.5865(2) 0.0573(10) Uani 1 d .
H36A H 0.5299(2) 0.6092(2) 0.6169(2) 0.069 Uiso 1 calc R
C37 C 0.4380(4) 0.5357(3) 0.6784(2) 0.0871(15) Uani 1 d .
H37A H 0.4874(4) 0.5596(3) 0.7053(2) 0.131 Uiso 1 calc R
H37B H 0.4471(4) 0.4907(3) 0.6883(2) 0.131 Uiso 1 calc R
H37C H 0.3860(4) 0.5497(3) 0.6878(2) 0.131 Uiso 1 calc R
C41 C 0.0110(2) 0.43826(14) 0.22436(14) 0.0316(6) Uani 1 d .
C42 C -0.0628(2) 0.47084(14) 0.22810(14) 0.0357(7) Uani 1 d .
H42A H -0.0682(2) 0.48111(14) 0.26944(14) 0.043 Uiso 1 calc R
C43 C -0.1287(2) 0.4884(2) 0.1713(2) 0.0464(8) Uani 1 d .
H43A H -0.1781(2) 0.5095(2) 0.1749(2) 0.056 Uiso 1 calc R
C44 C -0.1213(2) 0.4746(2) 0.1090(2) 0.0479(8) Uani 1 d .
H44A H -0.1651(2) 0.4868(2) 0.0708(2) 0.057 Uiso 1 calc R
C45 C -0.0474(2) 0.4421(2) 0.1046(2) 0.0459(8) Uani 1 d .
H45A H -0.0414(2) 0.4327(2) 0.0632(2) 0.055 Uiso 1 calc R
C46 C 0.0175(2) 0.4237(2) 0.1618(2) 0.0397(7) Uani 1 d .
H46A H 0.0661(2) 0.4013(2) 0.1583(2) 0.048 Uiso 1 calc R
C47 C 0.0817(2) 0.4192(2) 0.2853(2) 0.0510(9) Uani 1 d .
H47A H 0.1272(2) 0.3972(2) 0.2731(2) 0.077 Uiso 1 calc R
H47B H 0.0581(2) 0.3910(2) 0.3116(2) 0.077 Uiso 1 calc R
H47C H 0.1054(2) 0.4569(2) 0.3106(2) 0.077 Uiso 1 calc R
C51 C -0.2455(2) 0.78424(13) -0.15969(12) 0.0251(5) Uani 1 d .
C52 C -0.1934(2) 0.75134(13) -0.19063(12) 0.0261(5) Uani 1 d .
C53 C -0.1259(2) 0.78050(14) -0.20897(13) 0.0307(6) Uani 1 d .
C54 C -0.1093(2) 0.8449(2) -0.19871(13) 0.0331(6) Uani 1 d .
C55 C -0.1623(2) 0.88070(14) -0.17018(14) 0.0344(6) Uani 1 d .
C56 C -0.2275(2) 0.85004(14) -0.15250(13) 0.0303(6) Uani 1 d .
C61 C -0.4152(2) 0.78927(13) -0.18397(12) 0.0268(5) Uani 1 d .
C62 C -0.4465(2) 0.77270(14) -0.25060(13) 0.0299(6) Uani 1 d .
C63 C -0.5177(2) 0.8000(2) -0.29623(13) 0.0359(7) Uani 1 d .
C64 C -0.5619(2) 0.8483(2) -0.27705(14) 0.0396(7) Uani 1 d .
C65 C -0.5343(2) 0.86849(15) -0.21205(15) 0.0364(7) Uani 1 d .
C66 C -0.4630(2) 0.83965(14) -0.16753(13) 0.0304(6) Uani 1 d .
C71 C -0.3119(2) 0.76693(13) -0.05575(12) 0.0249(5) Uani 1 d .
C72 C -0.3812(2) 0.75676(13) -0.02974(13) 0.0276(6) Uani 1 d .
C73 C -0.3769(2) 0.76761(14) 0.03492(14) 0.0333(6) Uani 1 d .
C74 C -0.3001(2) 0.7889(2) 0.07882(14) 0.0384(7) Uani 1 d .
C75 C -0.2291(2) 0.79793(15) 0.05679(14) 0.0350(6) Uani 1 d .
C76 C -0.2361(2) 0.78659(13) -0.00909(13) 0.0274(6) Uani 1 d .
C81 C -0.2553(2) 0.62926(12) -0.03338(12) 0.0230(5) Uani 1 d .
C82 C -0.2799(2) 0.62713(13) 0.02426(13) 0.0255(5) Uani 1 d .
C83 C -0.2221(2) 0.63592(14) 0.08672(13) 0.0312(6) Uani 1 d .
C84 C -0.1356(2) 0.64700(14) 0.09454(13) 0.0330(6) Uani 1 d .
C85 C -0.1070(2) 0.65015(14) 0.03908(13) 0.0291(6) Uani 1 d .
C86 C -0.1671(2) 0.64242(12) -0.02213(12) 0.0243(5) Uani 1 d .
C91 C -0.2746(2) 0.56394(12) -0.14841(12) 0.0247(5) Uani 1 d .
C92 C -0.2111(2) 0.51773(13) -0.11919(13) 0.0267(5) Uani 1 d .
C93 C -0.1794(2) 0.47345(14) -0.15487(15) 0.0331(6) Uani 1 d .
C94 C -0.2116(2) 0.47356(14) -0.22335(15) 0.0360(7) Uani 1 d .
C95 C -0.2735(2) 0.51661(14) -0.25437(14) 0.0346(6) Uani 1 d .
C96 C -0.3044(2) 0.55956(13) -0.21686(13) 0.0282(6) Uani 1 d .
C101 C -0.4153(2) 0.58464(13) -0.11387(12) 0.0246(5) Uani 1 d .
C102 C -0.4188(2) 0.52615(14) -0.08198(13) 0.0292(6) Uani 1 d .
C103 C -0.4952(2) 0.49427(14) -0.08397(15) 0.0358(7) Uani 1 d .
C104 C -0.5747(2) 0.5209(2) -0.1199(2) 0.0387(7) Uani 1 d .
C105 C -0.5749(2) 0.57758(15) -0.15272(14) 0.0346(6) Uani 1 d .
C106 C -0.4969(2) 0.60724(13) -0.15051(12) 0.0268(5) Uani 1 d .
C114 C 0.0283(5) 0.9495(3) -0.0034(3) 0.0404(15) Uani 0.50 d P
C112 C -0.1077(6) 0.9525(4) 0.0172(4) 0.048(2) Uani 0.50 d P
C113 C -0.0372(9) 0.9210(5) 0.0069(5) 0.096(4) Uani 0.50 d P
C111 C -0.1026(15) 1.0111(19) 0.0143(8) 0.309(23) Uani 0.50 d P
C115 C 0.0439(7) 1.0127(5) -0.0065(4) 0.079(3) Uani 0.50 d P
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'
B B 0.0013 0.0007 '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'
In In -0.7276 1.3100 '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
C15 In2 C14 30.81(8) . .
O B1 C71 107.8(2) . .
O B1 C51 109.7(2) . .
C71 B1 C51 113.7(2) . .
O B1 C61 108.1(2) . .
C71 B1 C61 113.1(2) . .
C51 B1 C61 104.3(2) . .
O B2 C81 107.4(2) . .
O B2 C101 109.3(2) . .
C81 B2 C101 115.6(2) . .
O B2 C91 108.0(2) . .
C81 B2 C91 111.6(2) . .
C101 B2 C91 104.7(2) . .
B1 O B2 141.1(2) . .
C15 C11 C12 107.8(2) . .
C15 C11 C110 127.0(3) . .
C12 C11 C110 125.2(3) . .
C13 C12 C11 108.1(2) . .
C13 C12 C120 126.2(3) . .
C11 C12 C120 125.6(3) . .
C12 C13 C14 107.8(2) . .
C12 C13 C130 124.9(3) . .
C14 C13 C130 127.3(3) . .
C15 C14 C13 108.2(2) . .
C15 C14 C140 125.6(2) . .
C13 C14 C140 126.2(3) . .
C15 C14 In2 74.1(2) . .
C13 C14 In2 76.9(2) . .
C140 C14 In2 115.0(2) . .
C14 C15 C11 108.0(2) . .
C14 C15 C150 126.0(3) . .
C11 C15 C150 125.9(3) . .
C14 C15 In2 75.1(2) . .
C11 C15 In2 76.36(15) . .
C150 C15 In2 115.1(2) . .
C22 C21 C26 118.9(4) . .
C22 C21 C27 118.5(4) . .
C26 C21 C27 122.5(4) . .
C23 C22 C21 120.3(4) . .
C24 C23 C22 121.2(4) . .
C23 C24 C25 120.3(4) . .
C24 C25 C26 119.4(3) . .
C21 C26 C25 119.9(4) . .
C32 C31 C36 117.5(3) . .
C32 C31 C37 119.5(4) . .
C36 C31 C37 123.0(5) . .
C33 C32 C31 121.4(4) . .
C32 C33 C34 120.7(4) . .
C33 C34 C35 120.3(4) . .
C34 C35 C36 120.9(4) . .
C35 C36 C31 119.1(4) . .
C42 C41 C46 118.2(3) . .
C42 C41 C47 121.2(3) . .
C46 C41 C47 120.5(3) . .
C41 C42 C43 121.1(3) . .
C42 C43 C44 120.4(3) . .
C43 C44 C45 119.0(3) . .
C46 C45 C44 120.2(3) . .
C45 C46 C41 121.0(3) . .
C52 C51 C56 113.6(2) . .
C52 C51 B1 127.5(2) . .
C56 C51 B1 118.9(2) . .
F52 C52 C51 121.4(2) . .
F52 C52 C53 115.4(2) . .
C51 C52 C53 123.2(3) . .
F53 C53 C54 119.5(2) . .
F53 C53 C52 119.8(3) . .
C54 C53 C52 120.7(2) . .
F54 C54 C53 122.0(3) . .
F54 C54 C55 119.7(3) . .
C53 C54 C55 118.4(2) . .
F55 C55 C56 121.4(3) . .
F55 C55 C54 119.5(3) . .
C56 C55 C54 119.1(3) . .
F56 C56 C55 116.1(2) . .
F56 C56 C51 118.7(2) . .
C55 C56 C51 125.1(2) . .
C62 C61 C66 112.4(2) . .
C62 C61 B1 120.5(2) . .
C66 C61 B1 126.8(2) . .
F62 C62 C63 116.4(2) . .
F62 C62 C61 118.2(2) . .
C63 C62 C61 125.3(3) . .
F63 C63 C64 119.9(3) . .
F63 C63 C62 120.7(3) . .
C64 C63 C62 119.4(3) . .
F64 C64 C63 120.9(3) . .
F64 C64 C65 120.1(3) . .
C63 C64 C65 119.0(3) . .
F65 C65 C64 119.5(3) . .
F65 C65 C66 120.5(3) . .
C64 C65 C66 119.9(3) . .
F66 C66 C65 114.9(2) . .
F66 C66 C61 121.2(2) . .
C65 C66 C61 123.9(3) . .
C76 C71 C72 113.4(2) . .
C76 C71 B1 126.1(2) . .
C72 C71 B1 120.5(2) . .
F72 C72 C73 116.6(2) . .
F72 C72 C71 119.0(2) . .
C73 C72 C71 124.5(3) . .
F73 C73 C72 120.5(3) . .
F73 C73 C74 120.1(2) . .
C72 C73 C74 119.4(3) . .
F74 C74 C75 120.0(3) . .
F74 C74 C73 121.2(3) . .
C75 C74 C73 118.9(3) . .
F75 C75 C74 119.8(3) . .
F75 C75 C76 120.2(3) . .
C74 C75 C76 119.9(3) . .
F76 C76 C71 121.3(2) . .
F76 C76 C75 114.8(2) . .
C71 C76 C75 123.8(2) . .
C86 C81 C82 113.7(2) . .
C86 C81 B2 120.4(2) . .
C82 C81 B2 125.9(2) . .
F82 C82 C83 116.0(2) . .
F82 C82 C81 120.6(2) . .
C83 C82 C81 123.4(2) . .
F83 C83 C84 119.3(2) . .
F83 C83 C82 120.7(3) . .
C84 C83 C82 120.0(2) . .
F84 C84 C83 120.6(2) . .
F84 C84 C85 120.0(3) . .
C83 C84 C85 119.4(2) . .
F85 C85 C86 121.4(2) . .
F85 C85 C84 120.1(2) . .
C86 C85 C84 118.5(3) . .
F86 C86 C85 115.4(2) . .
F86 C86 C81 119.7(2) . .
C85 C86 C81 124.9(2) . .
C96 C91 C92 113.0(2) . .
C96 C91 B2 120.7(2) . .
C92 C91 B2 126.1(2) . .
F92 C92 C93 114.7(2) . .
F92 C92 C91 121.6(2) . .
C93 C92 C91 123.7(3) . .
F93 C93 C94 120.2(2) . .
F93 C93 C92 120.5(3) . .
C94 C93 C92 119.3(3) . .
F94 C94 C95 121.0(3) . .
F94 C94 C93 119.2(3) . .
C95 C94 C93 119.8(2) . .
C94 C95 F95 120.6(3) . .
C94 C95 C96 119.2(3) . .
F95 C95 C96 120.2(3) . .
F96 C96 C95 115.9(2) . .
F96 C96 C91 119.0(2) . .
C95 C96 C91 125.0(3) . .
C106 C101 C102 113.3(2) . .
C106 C101 B2 127.8(2) . .
C102 C101 B2 118.8(2) . .
F102 C102 C103 116.1(2) . .
F102 C102 C101 119.4(2) . .
C103 C102 C101 124.5(2) . .
F103 C103 C102 120.8(3) . .
F103 C103 C104 120.2(3) . .
C102 C103 C104 119.0(3) . .
F104 C104 C105 121.0(3) . .
F104 C104 C103 120.1(3) . .
C105 C104 C103 118.9(3) . .
F105 C105 C104 119.5(3) . .
F105 C105 C106 120.2(3) . .
C104 C105 C106 120.3(3) . .
F106 C106 C101 121.1(2) . .
F106 C106 C105 114.9(2) . .
C101 C106 C105 124.0(2) . .
C113 C114 C115 129.5(9) . .
C113 C114 C115 59.9(7) . 3_575
C115 C114 C115 69.6(8) . 3_575
C113 C114 C111 174.9(11) . 3_575
C115 C114 C111 45.5(10) . 3_575
C115 C114 C111 115.1(11) 3_575 3_575
C111 C112 C115 51.9(12) . 3_575
C111 C112 C113 113.3(14) . .
C115 C112 C113 61.3(8) 3_575 .
C114 C113 C115 66.7(8) . 3_575
C114 C113 C112 124.1(9) . .
C115 C113 C112 57.4(7) 3_575 .
C115 C111 C112 68.9(15) 3_575 .
C115 C111 C114 58.7(17) 3_575 3_575
C112 C111 C114 127.6(12) . 3_575
C111 C115 C112 59.2(22) 3_575 3_575
C111 C115 C114 75.7(23) 3_575 .
C112 C115 C114 134.9(11) 3_575 .
C111 C115 C113 120.4(25) 3_575 3_575
C112 C115 C113 61.2(8) 3_575 3_575
C114 C115 C113 163.9(12) . 3_575
C111 C115 C114 173.8(25) 3_575 3_575
C112 C115 C114 114.7(9) 3_575 3_575
C114 C115 C114 110.4(8) . 3_575
C113 C115 C114 53.4(8) 3_575 3_575
C111 C115 C115 134.6(27) 3_575 3_575
C112 C115 C115 166.2(14) 3_575 3_575
C114 C115 C115 58.8(7) . 3_575
C113 C115 C115 105.0(13) 3_575 3_575
C114 C115 C115 51.6(7) 3_575 3_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In2 C15 2.679(3) .
In2 C14 2.693(3) .
B1 O 1.551(4) .
B1 C71 1.634(4) .
B1 C51 1.644(4) .
B1 C61 1.668(4) .
B2 O 1.566(3) .
B2 C81 1.634(4) .
B2 C101 1.642(4) .
B2 C91 1.656(4) .
F52 C52 1.345(3) .
F53 C53 1.345(3) .
F54 C54 1.330(3) .
F55 C55 1.338(3) .
F56 C56 1.358(3) .
F62 C62 1.359(3) .
F63 C63 1.351(3) .
F64 C64 1.347(3) .
F65 C65 1.346(3) .
F66 C66 1.348(3) .
F72 C72 1.351(3) .
F73 C73 1.347(3) .
F74 C74 1.343(3) .
F75 C75 1.347(4) .
F76 C76 1.355(3) .
F82 C82 1.347(3) .
F83 C83 1.348(3) .
F84 C84 1.341(3) .
F85 C85 1.341(3) .
F86 C86 1.355(3) .
F92 C92 1.345(3) .
F93 C93 1.342(3) .
F94 C94 1.348(3) .
F95 C95 1.359(3) .
F96 C96 1.366(3) .
F102 C102 1.345(3) .
F103 C103 1.334(3) .
F104 C104 1.334(3) .
F105 C105 1.349(3) .
F106 C106 1.357(3) .
C11 C15 1.431(4) .
C11 C12 1.440(4) .
C11 C110 1.501(4) .
C12 C13 1.425(4) .
C12 C120 1.495(4) .
C13 C14 1.438(4) .
C13 C130 1.498(4) .
C14 C15 1.427(4) .
C14 C140 1.509(4) .
C15 C150 1.505(4) .
C21 C22 1.371(6) .
C21 C26 1.396(6) .
C21 C27 1.498(6) .
C22 C23 1.371(6) .
C23 C24 1.362(5) .
C24 C25 1.364(5) .
C25 C26 1.403(5) .
C31 C32 1.407(7) .
C31 C36 1.413(6) .
C31 C37 1.463(6) .
C32 C33 1.333(6) .
C33 C34 1.361(5) .
C34 C35 1.365(5) .
C35 C36 1.373(5) .
C41 C42 1.386(4) .
C41 C46 1.393(4) .
C41 C47 1.489(4) .
C42 C43 1.386(5) .
C43 C44 1.388(5) .
C44 C45 1.392(5) .
C45 C46 1.388(5) .
C51 C52 1.389(4) .
C51 C56 1.395(4) .
C52 C53 1.395(4) .
C53 C54 1.367(4) .
C54 C55 1.397(4) .
C55 C56 1.372(4) .
C61 C62 1.388(4) .
C61 C66 1.402(4) .
C62 C63 1.373(4) .
C63 C64 1.361(4) .
C64 C65 1.376(4) .
C65 C66 1.378(4) .
C71 C76 1.375(4) .
C71 C72 1.398(3) .
C72 C73 1.368(4) .
C73 C74 1.371(4) .
C74 C75 1.369(4) .
C75 C76 1.385(4) .
C81 C86 1.389(4) .
C81 C82 1.393(3) .
C82 C83 1.376(4) .
C83 C84 1.366(4) .
C84 C85 1.386(4) .
C85 C86 1.368(4) .
C91 C96 1.383(4) .
C91 C92 1.399(4) .
C92 C93 1.382(4) .
C93 C94 1.383(4) .
C94 C95 1.348(4) .
C95 C96 1.383(4) .
C101 C106 1.384(4) .
C101 C102 1.399(4) .
C102 C103 1.383(4) .
C103 C104 1.385(4) .
C104 C105 1.366(4) .
C105 C106 1.383(4) .
C114 C113 1.282(14) .
C114 C115 1.342(12) .
C114 C115 1.465(13) 3_575
C114 C111 1.52(4) 3_575
C112 C111 1.22(4) .
C112 C115 1.326(12) 3_575
C112 C113 1.379(15) .
C113 C115 1.381(14) 3_575
C111 C115 1.12(2) 3_575
C111 C114 1.52(4) 3_575
C115 C111 1.12(2) 3_575
C115 C112 1.326(12) 3_575
C115 C113 1.381(14) 3_575
C115 C114 1.465(13) 3_575
C115 C115 1.60(2) 3_575
