#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014320.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_7014320
loop_
_publ_author_name
'Yen, Ming-Liang'
'Chen, Nai-Chia'
'Lai, Chien-Chen'
'Liu, Yi-Hung'
'Peng, Shie-Ming'
'Chiu, Sheng-Hsien'
_publ_section_title
;
 Controlling the rotation of a complexed guest within a molecular cage.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2163
_journal_page_last               2166
_journal_paper_doi               10.1039/c0dt00375a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C60 H76 O16, C12 H8 N2 O2, 2(C2 F3 O2), C H2 Cl2'
_chemical_formula_sum            'C77 H86 Cl2 F6 N2 O22'
_chemical_formula_weight         1576.38
_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
_cell_angle_alpha                106.715(3)
_cell_angle_beta                 96.272(3)
_cell_angle_gamma                93.438(3)
_cell_formula_units_Z            1
_cell_length_a                   12.3293(4)
_cell_length_b                   13.3179(5)
_cell_length_c                   13.9601(5)
_cell_measurement_reflns_used    15458
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.4413
_cell_measurement_theta_min      3.3298
_cell_volume                     2172.18(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23326
_diffrn_reflns_theta_full        67.98
_diffrn_reflns_theta_max         67.98
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.591
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7905
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      1.607
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.1688
_refine_ls_shift/su_max          0.165
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+11.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4053
_refine_ls_wR_factor_ref         0.4102
_reflns_number_gt                6981
_reflns_number_total             7905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00375A.TXT
_cod_data_source_block           ic14179
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2172.18(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014320
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
O1 O 0.1320(3) -0.2412(3) 0.1707(3) 0.0272(10) Uani 1 1 d . . .
O2 O 0.2729(4) -0.3608(4) 0.2552(3) 0.0326(11) Uani 1 1 d . . .
O3 O 0.3891(4) -0.4043(4) 0.4239(4) 0.0392(12) Uani 1 1 d . . .
O4 O 0.2253(4) -0.3573(4) 0.5482(3) 0.0322(11) Uani 1 1 d . . .
O5 O -0.0759(4) -0.2796(3) 0.1233(4) 0.0316(10) Uani 1 1 d . . .
O6 O -0.1387(4) -0.4869(4) 0.0295(3) 0.0348(11) Uani 1 1 d . . .
O7 O -0.0236(4) -0.4378(3) 0.2519(3) 0.0303(10) Uani 1 1 d . . .
O8 O 0.0280(4) -0.3942(3) 0.4611(3) 0.0294(10) Uani 1 1 d . . .
C1 C 0.0761(5) -0.1537(5) 0.1724(4) 0.0245(13) Uani 1 1 d . . .
C2 C 0.1232(5) -0.0508(5) 0.2045(4) 0.0249(13) Uani 1 1 d . . .
H2A H 0.1990 -0.0354 0.2297 0.030 Uiso 1 1 calc R . .
C3 C 0.0581(5) 0.0299(5) 0.1994(4) 0.0245(13) Uani 1 1 d . . .
C4 C 0.0975(5) 0.1475(5) 0.2323(5) 0.0270(13) Uani 1 1 d . . .
C5 C 0.0155(5) 0.2034(5) 0.2977(5) 0.0251(13) Uani 1 1 d . . .
C6 C 0.0418(5) 0.2750(5) 0.3947(5) 0.0253(13) Uani 1 1 d . . .
H6A H 0.1157 0.2903 0.4260 0.030 Uiso 1 1 calc R . .
C7 C -0.0415(5) 0.3230(5) 0.4443(4) 0.0250(13) Uani 1 1 d . . .
C8 C -0.1509(5) 0.3013(5) 0.3969(5) 0.0269(13) Uani 1 1 d . . .
C9 C -0.1768(5) 0.2300(5) 0.3020(5) 0.0274(13) Uani 1 1 d . . .
H9A H -0.2507 0.2144 0.2705 0.033 Uiso 1 1 calc R . .
C10 C -0.0928(5) 0.1813(5) 0.2532(4) 0.0252(13) Uani 1 1 d . . .
C11 C -0.1094(5) 0.1018(5) 0.1479(5) 0.0274(13) Uani 1 1 d . . .
C12 C -0.0517(5) 0.0071(5) 0.1594(4) 0.0247(13) Uani 1 1 d . . .
C13 C -0.1009(5) -0.0959(5) 0.1331(4) 0.0254(13) Uani 1 1 d . . .
H13A H -0.1771 -0.1111 0.1095 0.031 Uiso 1 1 calc R . .
C14 C -0.0367(5) -0.1759(5) 0.1419(4) 0.0243(12) Uani 1 1 d . . .
C15 C 0.0795(6) 0.1811(5) 0.1333(5) 0.0326(15) Uani 1 1 d . . .
H15A H 0.0977 0.2581 0.1496 0.039 Uiso 1 1 calc R . .
H15B H 0.1290 0.1454 0.0858 0.039 Uiso 1 1 calc R . .
C16 C -0.0403(6) 0.1517(5) 0.0833(5) 0.0322(15) Uani 1 1 d . . .
H16A H -0.0424 0.1010 0.0154 0.039 Uiso 1 1 calc R . .
H16B H -0.0725 0.2156 0.0753 0.039 Uiso 1 1 calc R . .
C17 C 0.2165(5) 0.1732(5) 0.2800(6) 0.0344(15) Uani 1 1 d . . .
H17A H 0.2262 0.1519 0.3418 0.052 Uiso 1 1 calc R . .
H17B H 0.2366 0.2491 0.2965 0.052 Uiso 1 1 calc R . .
H17C H 0.2636 0.1351 0.2325 0.052 Uiso 1 1 calc R . .
C18 C -0.2279(6) 0.0757(5) 0.0985(5) 0.0325(15) Uani 1 1 d . . .
H18A H -0.2706 0.0446 0.1398 0.049 Uiso 1 1 calc R . .
H18B H -0.2309 0.0254 0.0312 0.049 Uiso 1 1 calc R . .
H18C H -0.2585 0.1402 0.0926 0.049 Uiso 1 1 calc R . .
C19 C 0.2486(5) -0.2274(5) 0.1742(6) 0.0330(15) Uani 1 1 d . . .
H19A H 0.2815 -0.1749 0.2383 0.040 Uiso 1 1 calc R . .
H19B H 0.2677 -0.2023 0.1175 0.040 Uiso 1 1 calc R . .
C20 C 0.2908(6) -0.3327(5) 0.1666(5) 0.0318(14) Uani 1 1 d . . .
H20A H 0.2520 -0.3866 0.1061 0.038 Uiso 1 1 calc R . .
H20B H 0.3701 -0.3287 0.1605 0.038 Uiso 1 1 calc R . .
C21 C 0.3101(6) -0.4609(5) 0.2530(5) 0.0337(15) Uani 1 1 d . . .
H21A H 0.3859 -0.4634 0.2359 0.040 Uiso 1 1 calc R . .
H21B H 0.2625 -0.5174 0.2008 0.040 Uiso 1 1 calc R . .
C22 C 0.3068(6) -0.4772(6) 0.3541(5) 0.0369(16) Uani 1 1 d . . .
H22A H 0.2336 -0.4650 0.3758 0.044 Uiso 1 1 calc R . .
H22B H 0.3212 -0.5504 0.3511 0.044 Uiso 1 1 calc R . .
C23 C 0.3992(6) -0.4156(7) 0.5238(5) 0.0423(18) Uani 1 1 d . . .
H23A H 0.4776 -0.4048 0.5525 0.051 Uiso 1 1 calc R . .
H23B H 0.3710 -0.4880 0.5201 0.051 Uiso 1 1 calc R . .
C24 C 0.3366(6) -0.3375(6) 0.5924(5) 0.0350(15) Uani 1 1 d . . .
H24A H 0.3440 -0.3469 0.6605 0.042 Uiso 1 1 calc R . .
H24B H 0.3651 -0.2646 0.5984 0.042 Uiso 1 1 calc R . .
C25 C -0.1885(5) -0.3104(5) 0.0823(5) 0.0318(14) Uani 1 1 d . . .
H25A H -0.2012 -0.3079 0.0118 0.038 Uiso 1 1 calc R . .
H25B H -0.2365 -0.2630 0.1226 0.038 Uiso 1 1 calc R . .
C26 C -0.2116(6) -0.4214(5) 0.0864(5) 0.0336(15) Uani 1 1 d . . .
H26A H -0.2007 -0.4228 0.1573 0.040 Uiso 1 1 calc R . .
H26B H -0.2885 -0.4478 0.0578 0.040 Uiso 1 1 calc R . .
C27 C -0.0877(6) -0.5561(5) 0.0776(5) 0.0317(14) Uani 1 1 d . . .
H27A H -0.0599 -0.6129 0.0259 0.038 Uiso 1 1 calc R . .
H27B H -0.1435 -0.5893 0.1077 0.038 Uiso 1 1 calc R . .
C28 C 0.0064(6) -0.5026(5) 0.1594(5) 0.0313(14) Uani 1 1 d . . .
H28A H 0.0497 -0.5576 0.1747 0.038 Uiso 1 1 calc R . .
H28B H 0.0549 -0.4585 0.1322 0.038 Uiso 1 1 calc R . .
C29 C -0.0738(6) -0.4974(5) 0.3082(5) 0.0318(15) Uani 1 1 d . . .
H29A H -0.0293 -0.5552 0.3140 0.038 Uiso 1 1 calc R . .
H29B H -0.1478 -0.5285 0.2736 0.038 Uiso 1 1 calc R . .
C30 C -0.0820(5) -0.4248(5) 0.4109(5) 0.0309(14) Uani 1 1 d . . .
H30A H -0.1184 -0.3621 0.4053 0.037 Uiso 1 1 calc R . .
H30B H -0.1250 -0.4613 0.4491 0.037 Uiso 1 1 calc R . .
O9 O -0.1659(5) -0.1134(5) 0.3631(5) 0.0666(19) Uani 1 1 d . . .
N1 N 0.1375(6) -0.2311(5) 0.3773(5) 0.0473(18) Uani 1 1 d . . .
H1A H 0.1481 -0.2923 0.3358 0.057 Uiso 1 1 calc R . .
C31 C -0.0911(6) -0.0616(6) 0.4252(6) 0.0398(17) Uani 1 1 d . . .
C32 C 0.0184(6) -0.1017(5) 0.4345(5) 0.0320(15) Uani 1 1 d . . .
C33 C 0.1053(6) -0.0428(5) 0.5058(5) 0.0340(15) Uani 1 1 d . . .
C34 C 0.2083(7) -0.0825(7) 0.5091(6) 0.0466(19) Uani 1 1 d . . .
H34A H 0.2678 -0.0434 0.5570 0.056 Uiso 1 1 calc R . .
C35 C 0.2227(8) -0.1772(7) 0.4435(6) 0.050(2) Uani 1 1 d . . .
H35A H 0.2922 -0.2044 0.4447 0.060 Uiso 1 1 calc R . .
C36 C 0.0358(7) -0.1981(6) 0.3696(5) 0.0398(17) Uani 1 1 d . . .
H36A H -0.0218 -0.2398 0.3212 0.048 Uiso 1 1 calc R . .
F1 F 0.4532(11) 0.7717(15) 0.8699(14) 0.105(4) Uani 0.479(6) 1 d PU . .
F2 F 0.6009(13) 0.7737(17) 0.9576(17) 0.118(4) Uani 0.479(6) 1 d PU . .
F3 F 0.5884(12) 0.7019(16) 0.8503(16) 0.113(4) Uani 0.479(6) 1 d PU . .
O10 O 0.5313(10) 0.5974(12) 0.9784(15) 0.100(4) Uani 0.479(6) 1 d PDU . .
O11 O 0.3743(13) 0.6482(19) 0.9433(18) 0.109(5) Uani 0.479(6) 1 d PU . .
C37 C 0.515(2) 0.724(3) 0.912(3) 0.105(4) Uani 0.479(6) 1 d PU . .
C38 C 0.4745(19) 0.630(3) 0.929(3) 0.104(4) Uani 0.479(6) 1 d PU . .
F4 F 0.4254(7) -0.0142(9) 0.1870(6) 0.054(2) Uani 0.521(6) 1 d PU . .
F5 F 0.5778(11) -0.0590(13) 0.2321(9) 0.089(3) Uani 0.521(6) 1 d PU . .
F6 F 0.5800(10) 0.0633(12) 0.2660(8) 0.090(3) Uani 0.521(6) 1 d PU . .
O12 O 0.5316(11) 0.0649(14) 0.4350(10) 0.078(4) Uani 0.521(6) 1 d PU . .
O13 O 0.3673(7) -0.0190(8) 0.3585(7) 0.036(2) Uani 0.521(6) 1 d PU . .
C39 C 0.5032(13) 0.0061(17) 0.2586(12) 0.060(3) Uani 0.521(6) 1 d PU . .
C40 C 0.4645(15) 0.0014(19) 0.3581(12) 0.066(3) Uani 0.521(6) 1 d PU . .
Cl1 Cl 0.3798(7) 0.4038(10) 0.7193(7) 0.155(4) Uani 0.50 1 d PU . .
Cl2 Cl 0.3436(7) 0.2734(9) 0.5218(6) 0.126(3) Uani 0.50 1 d PU . .
C41 C 0.393(3) 0.304(2) 0.640(2) 0.101(6) Uiso 0.50 1 d PU . .
H41A H 0.3642 0.2466 0.6646 0.121 Uiso 0.50 1 calc PR . .
H41B H 0.4728 0.2998 0.6418 0.121 Uiso 0.50 1 calc PR . .
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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C1 O1 C19 116.5(5) . . ?
C20 O2 C21 111.9(5) . . ?
C22 O3 C23 113.7(6) . . ?
C8 O4 C24 116.8(5) 2_556 . ?
C14 O5 C25 118.2(5) . . ?
C27 O6 C26 115.1(5) . . ?
C29 O7 C28 112.8(5) . . ?
C7 O8 C30 117.3(5) 2_556 . ?
C2 C1 O1 125.0(6) . . ?
C2 C1 C14 120.4(6) . . ?
O1 C1 C14 114.6(5) . . ?
C1 C2 C3 119.1(6) . . ?
C12 C3 C2 120.4(6) . . ?
C12 C3 C4 114.0(5) . . ?
C2 C3 C4 125.5(6) . . ?
C5 C4 C17 114.9(5) . . ?
C5 C4 C3 106.4(5) . . ?
C17 C4 C3 114.1(5) . . ?
C5 C4 C15 105.1(5) . . ?
C17 C4 C15 110.6(5) . . ?
C3 C4 C15 104.8(5) . . ?
C10 C5 C6 119.8(6) . . ?
C10 C5 C4 114.7(5) . . ?
C6 C5 C4 125.5(6) . . ?
C7 C6 C5 119.2(6) . . ?
O8 C7 C6 125.5(6) 2_556 . ?
O8 C7 C8 114.3(5) 2_556 . ?
C6 C7 C8 120.2(6) . . ?
O4 C8 C9 124.7(6) 2_556 . ?
O4 C8 C7 114.7(5) 2_556 . ?
C9 C8 C7 120.6(6) . . ?
C8 C9 C10 118.8(6) . . ?
C5 C10 C9 121.4(6) . . ?
C5 C10 C11 114.2(5) . . ?
C9 C10 C11 124.5(6) . . ?
C18 C11 C12 114.5(5) . . ?
C18 C11 C10 114.9(5) . . ?
C12 C11 C10 105.4(5) . . ?
C18 C11 C16 110.2(5) . . ?
C12 C11 C16 105.7(5) . . ?
C10 C11 C16 105.4(5) . . ?
C3 C12 C13 120.4(6) . . ?
C3 C12 C11 114.6(5) . . ?
C13 C12 C11 125.1(6) . . ?
C14 C13 C12 118.9(6) . . ?
O5 C14 C13 124.7(6) . . ?
O5 C14 C1 115.0(5) . . ?
C13 C14 C1 120.2(6) . . ?
C16 C15 C4 110.5(5) . . ?
C15 C16 C11 111.0(5) . . ?
O1 C19 C20 107.3(5) . . ?
O2 C20 C19 108.6(5) . . ?
O2 C21 C22 109.1(5) . . ?
O3 C22 C21 107.8(6) . . ?
O3 C23 C24 111.5(6) . . ?
O4 C24 C23 106.8(6) . . ?
O5 C25 C26 106.0(5) . . ?
O6 C26 C25 108.9(6) . . ?
O6 C27 C28 114.0(5) . . ?
O7 C28 C27 115.9(6) . . ?
O7 C29 C30 108.2(5) . . ?
O8 C30 C29 106.7(5) . . ?
C35 N1 C36 124.6(7) . . ?
O9 C31 C33 121.6(8) . 2_556 ?
O9 C31 C32 120.9(7) . . ?
C33 C31 C32 117.5(6) 2_556 . ?
C36 C32 C33 119.3(7) . . ?
C36 C32 C31 119.2(7) . . ?
C33 C32 C31 121.5(6) . . ?
C32 C33 C34 119.3(7) . . ?
C32 C33 C31 121.0(7) . 2_556 ?
C34 C33 C31 119.7(7) . 2_556 ?
C35 C34 C33 119.9(8) . . ?
N1 C35 C34 118.9(8) . . ?
N1 C36 C32 118.1(7) . . ?
C37 F2 F3 55.7(19) . . ?
C37 F3 F2 50.7(18) . . ?
F2 C37 F1 116(3) . . ?
F2 C37 F3 73.6(19) . . ?
F1 C37 F3 102(2) . . ?
F2 C37 C38 122(3) . . ?
F1 C37 C38 120(3) . . ?
F3 C37 C38 109(3) . . ?
O10 C38 O11 124(3) . . ?
O10 C38 C37 116(3) . . ?
O11 C38 C37 102(3) . . ?
C39 F5 F6 46.5(10) . . ?
C39 F6 F5 55.5(13) . . ?
F6 C39 F4 124.0(16) . . ?
F6 C39 F5 78.0(14) . . ?
F4 C39 F5 108.6(15) . . ?
F6 C39 C40 115.9(15) . . ?
F4 C39 C40 112.5(12) . . ?
F5 C39 C40 111.6(17) . . ?
O13 C40 O12 124.9(16) . . ?
O13 C40 C39 118.0(15) . . ?
O12 C40 C39 109.7(14) . . ?
Cl1 C41 Cl2 126(2) . . ?
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
O1 C1 1.385(7) . ?
O1 C19 1.432(8) . ?
O2 C20 1.426(8) . ?
O2 C21 1.429(8) . ?
O3 C22 1.430(9) . ?
O3 C23 1.438(9) . ?
O4 C8 1.375(7) 2_556 ?
O4 C24 1.419(8) . ?
O5 C14 1.378(7) . ?
O5 C25 1.430(8) . ?
O6 C27 1.425(8) . ?
O6 C26 1.431(8) . ?
O7 C29 1.427(8) . ?
O7 C28 1.433(7) . ?
O8 C7 1.373(7) 2_556 ?
O8 C30 1.434(8) . ?
C1 C2 1.381(9) . ?
C1 C14 1.398(9) . ?
C2 C3 1.393(9) . ?
C3 C12 1.387(9) . ?
C3 C4 1.532(8) . ?
C4 C5 1.519(8) . ?
C4 C17 1.520(9) . ?
C4 C15 1.568(9) . ?
C5 C10 1.387(9) . ?
C5 C6 1.404(9) . ?
C6 C7 1.386(9) . ?
C7 O8 1.373(7) 2_556 ?
C7 C8 1.410(9) . ?
C8 O4 1.375(7) 2_556 ?
C8 C9 1.381(9) . ?
C9 C10 1.391(9) . ?
C10 C11 1.528(8) . ?
C11 C18 1.520(9) . ?
C11 C12 1.524(8) . ?
C11 C16 1.557(9) . ?
C12 C13 1.395(9) . ?
C13 C14 1.389(9) . ?
C15 C16 1.540(10) . ?
C19 C20 1.504(9) . ?
C21 C22 1.494(10) . ?
C23 C24 1.509(9) . ?
C25 C26 1.506(9) . ?
C27 C28 1.517(9) . ?
C29 C30 1.499(9) . ?
O9 C31 1.217(10) . ?
N1 C35 1.338(12) . ?
N1 C36 1.357(11) . ?
C31 C33 1.479(10) 2_556 ?
C31 C32 1.487(11) . ?
C32 C36 1.386(9) . ?
C32 C33 1.403(10) . ?
C33 C34 1.406(11) . ?
C33 C31 1.479(10) 2_556 ?
C34 C35 1.364(12) . ?
F1 C37 1.23(3) . ?
F2 C37 1.22(4) . ?
F2 F3 1.51(3) . ?
F3 C37 1.30(3) . ?
O10 C38 1.13(3) . ?
O11 C38 1.30(3) . ?
C37 C38 1.40(4) . ?
F4 C39 1.264(19) . ?
F5 C39 1.31(2) . ?
F5 F6 1.56(2) . ?
F6 C39 1.155(18) . ?
O12 C40 1.32(2) . ?
O13 C40 1.214(19) . ?
C39 C40 1.533(19) . ?
Cl1 C41 1.49(3) . ?
Cl2 C41 1.62(3) . ?
