#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:29:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014322.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_7014322
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)'
_chemical_formula_sum            'C76 H84 F6 N2 O22'
_chemical_formula_weight         1491.45
_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                106.705(12)
_cell_angle_beta                 96.177(12)
_cell_angle_gamma                93.527(12)
_cell_formula_units_Z            1
_cell_length_a                   12.3239(18)
_cell_length_b                   13.3177(18)
_cell_length_c                   13.939(2)
_cell_measurement_reflns_used    15458
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.4413
_cell_measurement_theta_min      3.3298
_cell_volume                     2168.2(6)
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0165
_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            23756
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.780
_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    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.648
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7889
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.1290
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.002
_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          0.3204
_refine_ls_wR_factor_ref         0.3262
_reflns_number_gt                7049
_reflns_number_total             7889
_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        2168.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014322
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 0.1322(3) -0.2410(3) 0.1708(3) 0.0277(8) Uani 1 1 d . . .
O2 O 0.2727(3) -0.3609(3) 0.2551(3) 0.0341(9) Uani 1 1 d . . .
O3 O 0.3890(3) -0.4041(3) 0.4241(3) 0.0399(10) Uani 1 1 d . . .
O4 O 0.2250(3) -0.3574(3) 0.5482(3) 0.0326(8) Uani 1 1 d . . .
O5 O -0.0759(3) -0.2792(3) 0.1232(3) 0.0321(8) Uani 1 1 d . . .
O6 O -0.1389(3) -0.4868(3) 0.0291(3) 0.0353(9) Uani 1 1 d . . .
O7 O -0.0237(3) -0.4379(3) 0.2517(3) 0.0308(8) Uani 1 1 d . . .
O8 O 0.0275(3) -0.3939(3) 0.4611(3) 0.0303(8) Uani 1 1 d . . .
C1 C 0.0761(4) -0.1540(4) 0.1725(4) 0.0250(10) Uani 1 1 d . . .
C2 C 0.1237(4) -0.0506(4) 0.2046(4) 0.0258(10) Uani 1 1 d . . .
H2A H 0.1995 -0.0351 0.2297 0.031 Uiso 1 1 calc R . .
C3 C 0.0583(4) 0.0302(4) 0.1993(4) 0.0261(10) Uani 1 1 d . . .
C4 C 0.0978(4) 0.1475(4) 0.2320(4) 0.0275(11) Uani 1 1 d . . .
C5 C 0.0155(4) 0.2038(4) 0.2977(4) 0.0256(10) Uani 1 1 d . . .
C6 C 0.0417(4) 0.2751(4) 0.3947(4) 0.0258(10) Uani 1 1 d . . .
H6A H 0.1156 0.2903 0.4261 0.031 Uiso 1 1 calc R . .
C7 C -0.0418(4) 0.3231(4) 0.4442(4) 0.0261(10) Uani 1 1 d . . .
C8 C -0.1505(4) 0.3012(4) 0.3971(4) 0.0275(11) Uani 1 1 d . . .
C9 C -0.1766(4) 0.2300(4) 0.3019(4) 0.0276(11) Uani 1 1 d . . .
H9A H -0.2505 0.2147 0.2706 0.033 Uiso 1 1 calc R . .
C10 C -0.0928(4) 0.1810(4) 0.2528(4) 0.0266(11) Uani 1 1 d . . .
C11 C -0.1096(4) 0.1023(4) 0.1480(4) 0.0281(11) Uani 1 1 d . . .
C12 C -0.0517(4) 0.0069(4) 0.1595(4) 0.0251(10) Uani 1 1 d . . .
C13 C -0.1011(4) -0.0956(4) 0.1331(4) 0.0271(11) Uani 1 1 d . . .
H13A H -0.1773 -0.1107 0.1094 0.032 Uiso 1 1 calc R . .
C14 C -0.0368(4) -0.1764(4) 0.1420(4) 0.0250(10) Uani 1 1 d . . .
C15 C 0.0794(5) 0.1808(4) 0.1330(4) 0.0330(12) Uani 1 1 d . . .
H15A H 0.0976 0.2578 0.1492 0.040 Uiso 1 1 calc R . .
H15B H 0.1287 0.1452 0.0852 0.040 Uiso 1 1 calc R . .
C16 C -0.0404(5) 0.1515(4) 0.0831(4) 0.0332(12) Uani 1 1 d . . .
H16A H -0.0426 0.1006 0.0151 0.040 Uiso 1 1 calc R . .
H16B H -0.0723 0.2154 0.0748 0.040 Uiso 1 1 calc R . .
C17 C 0.2167(4) 0.1731(4) 0.2807(5) 0.0356(13) Uani 1 1 d . . .
H17A H 0.2255 0.1515 0.3424 0.053 Uiso 1 1 calc R . .
H17B H 0.2369 0.2490 0.2976 0.053 Uiso 1 1 calc R . .
H17C H 0.2643 0.1351 0.2335 0.053 Uiso 1 1 calc R . .
C18 C -0.2278(5) 0.0759(4) 0.0985(4) 0.0341(12) Uani 1 1 d . . .
H18A H -0.2706 0.0448 0.1399 0.051 Uiso 1 1 calc R . .
H18B H -0.2306 0.0256 0.0311 0.051 Uiso 1 1 calc R . .
H18C H -0.2584 0.1404 0.0925 0.051 Uiso 1 1 calc R . .
C19 C 0.2484(4) -0.2271(4) 0.1739(4) 0.0330(12) Uani 1 1 d . . .
H19A H 0.2815 -0.1742 0.2377 0.040 Uiso 1 1 calc R . .
H19B H 0.2674 -0.2024 0.1166 0.040 Uiso 1 1 calc R . .
C20 C 0.2908(4) -0.3330(4) 0.1668(4) 0.0320(12) Uani 1 1 d . . .
H20A H 0.2520 -0.3870 0.1063 0.038 Uiso 1 1 calc R . .
H20B H 0.3701 -0.3291 0.1607 0.038 Uiso 1 1 calc R . .
C21 C 0.3095(5) -0.4608(4) 0.2531(4) 0.0334(12) Uani 1 1 d . . .
H21A H 0.3850 -0.4637 0.2353 0.040 Uiso 1 1 calc R . .
H21B H 0.2614 -0.5174 0.2013 0.040 Uiso 1 1 calc R . .
C22 C 0.3071(5) -0.4770(5) 0.3544(4) 0.0375(13) Uani 1 1 d . . .
H22A H 0.2340 -0.4652 0.3763 0.045 Uiso 1 1 calc R . .
H22B H 0.3219 -0.5500 0.3512 0.045 Uiso 1 1 calc R . .
C23 C 0.3990(5) -0.4154(5) 0.5234(4) 0.0430(15) Uani 1 1 d . . .
H23A H 0.4774 -0.4050 0.5518 0.052 Uiso 1 1 calc R . .
H23B H 0.3705 -0.4878 0.5196 0.052 Uiso 1 1 calc R . .
C24 C 0.3374(4) -0.3378(5) 0.5921(4) 0.0355(12) Uani 1 1 d . . .
H24A H 0.3451 -0.3473 0.6603 0.043 Uiso 1 1 calc R . .
H24B H 0.3660 -0.2649 0.5981 0.043 Uiso 1 1 calc R . .
C25 C -0.1881(4) -0.3107(4) 0.0824(4) 0.0326(12) Uani 1 1 d . . .
H25A H -0.2010 -0.3079 0.0119 0.039 Uiso 1 1 calc R . .
H25B H -0.2363 -0.2636 0.1230 0.039 Uiso 1 1 calc R . .
C26 C -0.2110(5) -0.4217(4) 0.0861(5) 0.0353(12) Uani 1 1 d . . .
H26A H -0.1998 -0.4233 0.1571 0.042 Uiso 1 1 calc R . .
H26B H -0.2880 -0.4481 0.0578 0.042 Uiso 1 1 calc R . .
C27 C -0.0878(5) -0.5563(4) 0.0775(4) 0.0329(12) Uani 1 1 d . . .
H27A H -0.0597 -0.6129 0.0259 0.039 Uiso 1 1 calc R . .
H27B H -0.1438 -0.5897 0.1075 0.039 Uiso 1 1 calc R . .
C28 C 0.0057(5) -0.5024(4) 0.1594(4) 0.0325(12) Uani 1 1 d . . .
H28A H 0.0491 -0.5574 0.1747 0.039 Uiso 1 1 calc R . .
H28B H 0.0541 -0.4583 0.1321 0.039 Uiso 1 1 calc R . .
C29 C -0.0742(5) -0.4976(4) 0.3080(4) 0.0323(12) Uani 1 1 d . . .
H29A H -0.0299 -0.5556 0.3138 0.039 Uiso 1 1 calc R . .
H29B H -0.1483 -0.5286 0.2735 0.039 Uiso 1 1 calc R . .
C30 C -0.0818(4) -0.4244(4) 0.4110(4) 0.0312(11) Uani 1 1 d . . .
H30A H -0.1180 -0.3618 0.4051 0.037 Uiso 1 1 calc R . .
H30B H -0.1251 -0.4605 0.4494 0.037 Uiso 1 1 calc R . .
O9 O -0.1650(4) -0.1137(4) 0.3639(4) 0.0672(15) Uani 1 1 d . . .
N1 N 0.1365(5) -0.2314(4) 0.3767(4) 0.0491(15) Uani 1 1 d . . .
H1A H 0.1469 -0.2926 0.3350 0.059 Uiso 1 1 calc R . .
C31 C -0.0910(5) -0.0623(5) 0.4248(5) 0.0404(14) Uani 1 1 d . . .
C32 C 0.0190(5) -0.1015(4) 0.4345(4) 0.0331(12) Uani 1 1 d . . .
C33 C 0.1055(5) -0.0430(4) 0.5055(4) 0.0352(12) Uani 1 1 d . . .
C34 C 0.2076(6) -0.0824(6) 0.5091(5) 0.0472(15) Uani 1 1 d . . .
H34A H 0.2669 -0.0433 0.5572 0.057 Uiso 1 1 calc R . .
C35 C 0.2220(6) -0.1769(6) 0.4436(5) 0.0511(17) Uani 1 1 d . . .
H35A H 0.2915 -0.2040 0.4451 0.061 Uiso 1 1 calc R . .
C36 C 0.0365(6) -0.1981(4) 0.3697(4) 0.0402(14) Uani 1 1 d . . .
H36A H -0.0213 -0.2397 0.3213 0.048 Uiso 1 1 calc R . .
F1 F 0.4536(9) 0.7726(12) 0.8690(12) 0.104(4) Uani 0.463(5) 1 d PU . .
F2 F 0.5966(11) 0.7847(14) 0.9716(14) 0.131(4) Uani 0.463(5) 1 d PDU . .
F3 F 0.5835(11) 0.6971(12) 0.8409(13) 0.118(4) Uani 0.463(5) 1 d PDU . .
O10 O 0.5312(8) 0.5952(10) 0.9779(12) 0.099(4) Uani 0.463(5) 1 d PDU . .
O11 O 0.3751(10) 0.6474(16) 0.9420(14) 0.107(4) Uani 0.463(5) 1 d PU . .
C37 C 0.5166(14) 0.725(2) 0.914(2) 0.100(4) Uani 0.463(5) 1 d PU . .
C38 C 0.4735(13) 0.621(2) 0.9246(19) 0.096(4) Uani 0.463(5) 1 d PU . .
F4 F 0.4250(5) -0.0142(7) 0.1868(5) 0.057(2) Uani 0.537(5) 1 d PU . .
F5 F 0.5677(10) -0.0820(11) 0.2227(8) 0.108(3) Uani 0.537(5) 1 d PDU . .
F6 F 0.5555(10) 0.0890(10) 0.2617(7) 0.121(4) Uani 0.537(5) 1 d PDU . .
O12 O 0.5315(9) 0.0655(11) 0.4353(8) 0.084(3) Uani 0.537(5) 1 d PU . .
O13 O 0.3674(5) -0.0190(6) 0.3588(5) 0.0367(17) Uani 0.537(5) 1 d PU . .
C39 C 0.5047(9) 0.0051(12) 0.2589(7) 0.049(3) Uani 0.537(5) 1 d PU . .
C40 C 0.4626(10) 0.0006(13) 0.3574(8) 0.056(3) Uani 0.537(5) 1 d PU . .
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'
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 116.7(4) . . ?
C20 O2 C21 112.0(4) . . ?
C22 O3 C23 113.7(5) . . ?
C8 O4 C24 117.3(4) 2_556 . ?
C14 O5 C25 118.8(4) . . ?
C26 O6 C27 114.9(4) . . ?
C28 O7 C29 112.7(4) . . ?
C7 O8 C30 117.8(4) 2_556 . ?
O1 C1 C2 124.7(4) . . ?
O1 C1 C14 114.8(4) . . ?
C2 C1 C14 120.5(5) . . ?
C1 C2 C3 119.0(5) . . ?
C12 C3 C2 120.3(5) . . ?
C12 C3 C4 114.3(4) . . ?
C2 C3 C4 125.4(5) . . ?
C17 C4 C5 114.5(4) . . ?
C17 C4 C3 114.0(4) . . ?
C5 C4 C3 106.5(4) . . ?
C17 C4 C15 111.5(4) . . ?
C5 C4 C15 104.8(4) . . ?
C3 C4 C15 104.8(4) . . ?
C10 C5 C6 120.1(4) . . ?
C10 C5 C4 114.3(4) . . ?
C6 C5 C4 125.5(5) . . ?
C7 C6 C5 119.1(5) . . ?
O8 C7 C6 125.0(5) 2_556 . ?
O8 C7 C8 114.7(4) 2_556 . ?
C6 C7 C8 120.3(4) . . ?
O4 C8 C9 124.5(5) 2_556 . ?
O4 C8 C7 114.8(4) 2_556 . ?
C9 C8 C7 120.7(5) . . ?
C8 C9 C10 119.0(5) . . ?
C5 C10 C9 120.8(5) . . ?
C5 C10 C11 114.7(4) . . ?
C9 C10 C11 124.5(5) . . ?
C10 C11 C18 115.1(4) . . ?
C10 C11 C12 105.2(4) . . ?
C18 C11 C12 114.3(4) . . ?
C10 C11 C16 105.7(4) . . ?
C18 C11 C16 110.1(4) . . ?
C12 C11 C16 105.5(4) . . ?
C3 C12 C13 120.8(5) . . ?
C3 C12 C11 114.2(4) . . ?
C13 C12 C11 125.0(5) . . ?
C12 C13 C14 118.9(5) . . ?
O5 C14 C1 115.2(4) . . ?
O5 C14 C13 124.8(4) . . ?
C1 C14 C13 120.0(4) . . ?
C16 C15 C4 110.8(4) . . ?
C15 C16 C11 111.0(4) . . ?
O1 C19 C20 107.1(4) . . ?
O2 C20 C19 108.9(4) . . ?
O2 C21 C22 109.4(4) . . ?
O3 C22 C21 108.2(5) . . ?
O3 C23 C24 111.7(5) . . ?
O4 C24 C23 106.8(5) . . ?
O5 C25 C26 106.3(4) . . ?
O6 C26 C25 109.2(5) . . ?
O6 C27 C28 113.8(4) . . ?
O7 C28 C27 116.5(5) . . ?
O7 C29 C30 107.8(4) . . ?
O8 C30 C29 107.1(4) . . ?
C36 N1 C35 123.9(5) . . ?
O9 C31 C32 121.3(6) . . ?
O9 C31 C33 121.6(6) . 2_556 ?
C32 C31 C33 117.1(5) . 2_556 ?
C36 C32 C33 119.1(6) . . ?
C36 C32 C31 118.9(5) . . ?
C33 C32 C31 121.9(5) . . ?
C34 C33 C32 119.4(5) . . ?
C34 C33 C31 119.6(6) . 2_556 ?
C32 C33 C31 121.0(5) . 2_556 ?
C35 C34 C33 119.8(7) . . ?
N1 C35 C34 119.1(6) . . ?
N1 C36 C32 118.7(6) . . ?
F1 C37 F2 113(2) . . ?
F1 C37 F3 96.1(18) . . ?
F2 C37 F3 88.6(15) . . ?
F1 C37 C38 118.4(19) . . ?
F2 C37 C38 124.9(19) . . ?
F3 C37 C38 104(2) . . ?
O10 C38 O11 124(2) . . ?
O10 C38 C37 110.9(19) . . ?
O11 C38 C37 96.5(19) . . ?
F6 C39 F4 107.2(12) . . ?
F6 C39 F5 110.9(11) . . ?
F4 C39 F5 101.2(10) . . ?
F6 C39 C40 116.0(11) . . ?
F4 C39 C40 110.6(8) . . ?
F5 C39 C40 109.9(11) . . ?
O13 C40 O12 124.6(11) . . ?
O13 C40 C39 120.1(10) . . ?
O12 C40 C39 108.1(10) . . ?
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 1.380(6) . ?
O1 C19 1.428(6) . ?
O2 C20 1.420(7) . ?
O2 C21 1.425(6) . ?
O3 C22 1.426(7) . ?
O3 C23 1.428(7) . ?
O4 C8 1.374(6) 2_556 ?
O4 C24 1.429(7) . ?
O5 C14 1.365(6) . ?
O5 C25 1.426(6) . ?
O6 C26 1.423(7) . ?
O6 C27 1.431(7) . ?
O7 C28 1.424(6) . ?
O7 C29 1.428(6) . ?
O8 C7 1.370(6) 2_556 ?
O8 C30 1.427(6) . ?
C1 C2 1.390(7) . ?
C1 C14 1.398(7) . ?
C2 C3 1.398(7) . ?
C3 C12 1.389(7) . ?
C3 C4 1.528(7) . ?
C4 C17 1.522(7) . ?
C4 C5 1.526(6) . ?
C4 C15 1.565(7) . ?
C5 C10 1.388(7) . ?
C5 C6 1.401(7) . ?
C6 C7 1.386(7) . ?
C7 O8 1.370(6) 2_556 ?
C7 C8 1.402(7) . ?
C8 O4 1.374(6) 2_556 ?
C8 C9 1.382(7) . ?
C9 C10 1.392(7) . ?
C10 C11 1.517(7) . ?
C11 C18 1.517(7) . ?
C11 C12 1.535(7) . ?
C11 C16 1.554(7) . ?
C12 C13 1.389(7) . ?
C13 C14 1.400(7) . ?
C15 C16 1.538(8) . ?
C19 C20 1.514(7) . ?
C21 C22 1.490(8) . ?
C23 C24 1.498(7) . ?
C25 C26 1.505(8) . ?
C27 C28 1.513(7) . ?
C29 C30 1.502(7) . ?
O9 C31 1.201(8) . ?
N1 C36 1.338(9) . ?
N1 C35 1.347(10) . ?
C31 C32 1.489(9) . ?
C31 C33 1.493(8) 2_556 ?
C32 C36 1.388(8) . ?
C32 C33 1.396(8) . ?
C33 C34 1.394(9) . ?
C33 C31 1.493(8) 2_556 ?
C34 C35 1.361(10) . ?
F1 C37 1.26(2) . ?
F2 C37 1.27(3) . ?
F3 C37 1.37(3) . ?
O10 C38 1.12(2) . ?
O11 C38 1.31(2) . ?
C37 C38 1.50(3) . ?
F4 C39 1.284(12) . ?
F5 C39 1.436(18) . ?
F6 C39 1.235(16) . ?
O12 C40 1.348(16) . ?
O13 C40 1.189(13) . ?
C39 C40 1.535(13) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 300 101 .
