#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:29:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014321.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_7014321
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         'K2, C60 H76 O16, C12 H6 N2 O2, P2F12'
_chemical_formula_sum            'C72 H82 F12 K2 N2 O18 P2'
_chemical_formula_weight         1631.54
_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                92.660(3)
_cell_angle_beta                 102.016(4)
_cell_angle_gamma                102.569(4)
_cell_formula_units_Z            1
_cell_length_a                   9.3277(5)
_cell_length_b                   13.4654(4)
_cell_length_c                   17.3928(6)
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.4313
_cell_measurement_theta_min      4.0636
_cell_volume                     2075.84(15)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12165
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7496
_refine_ls_number_restraints     749
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.039
_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+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2674
_refine_ls_wR_factor_ref         0.2866
_reflns_number_gt                4849
_reflns_number_total             7496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00375A.TXT
_cod_data_source_block           ic14420
_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_sg_symbol_H-M      P-1
_cod_database_code               7014321
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
K1 K -0.08134(17) 0.13194(10) 0.28467(8) 0.0526(4) Uani 1 1 d D . .
O1 O 0.1069(8) 0.3002(4) 0.2366(3) 0.0852(18) Uani 1 1 d U A .
O4 O 0.0188(7) -0.0488(4) 0.2905(3) 0.0743(14) Uani 1 1 d U . .
O5 O -0.1839(8) 0.2670(5) 0.1713(4) 0.095(2) Uani 1 1 d U A .
O8 O -0.2776(6) -0.0752(3) 0.2198(3) 0.0634(13) Uani 1 1 d U . .
O9 O -0.0703(10) 0.0729(4) 0.1292(4) 0.1104(19) Uani 1 1 d U A .
N1 N -0.3956(15) -0.0151(9) -0.1019(7) 0.138(3) Uani 1 1 d U . .
C1 C 0.1915(8) 0.1341(4) -0.1906(4) 0.0508(14) Uani 1 1 d U . .
C2 C 0.2558(8) 0.2045(4) -0.1259(4) 0.0519(14) Uani 1 1 d U . .
H2A H 0.3597 0.2140 -0.1017 0.062 Uiso 1 1 calc R . .
C3 C 0.1687(8) 0.2617(4) -0.0959(3) 0.0491(14) Uani 1 1 d U . .
C4 C 0.2267(8) 0.3472(4) -0.0282(4) 0.0547(16) Uani 1 1 d U A .
C5 C 0.1233(9) 0.3251(4) 0.0295(4) 0.0541(16) Uani 1 1 d U . .
C6 C 0.1698(9) 0.3252(5) 0.1099(4) 0.0619(18) Uani 1 1 d U A .
H6A H 0.2745 0.3382 0.1332 0.074 Uiso 1 1 calc R . .
C7 C 0.0679(10) 0.3068(5) 0.1566(4) 0.0628(19) Uani 1 1 d U . .
C8 C -0.0868(10) 0.2900(5) 0.1220(4) 0.064(2) Uani 1 1 d U A .
C9 C -0.1341(9) 0.2905(5) 0.0413(4) 0.0565(16) Uani 1 1 d U . .
H9A H -0.2385 0.2781 0.0177 0.068 Uiso 1 1 calc R A .
C10 C -0.0278(9) 0.3093(4) -0.0052(4) 0.0527(15) Uani 1 1 d U A .
C11 C -0.0652(9) 0.3182(5) -0.0944(4) 0.0569(16) Uani 1 1 d U . .
C12 C 0.0162(8) 0.2470(4) -0.1306(3) 0.0522(15) Uani 1 1 d U A .
C13 C -0.0493(8) 0.1771(5) -0.1962(4) 0.0535(15) Uani 1 1 d U . .
H13A H -0.1532 0.1672 -0.2202 0.064 Uiso 1 1 calc R A .
C14 C 0.0406(8) 0.1213(4) -0.2265(4) 0.0534(15) Uani 1 1 d U . .
C15 C 0.1920(9) 0.4442(5) -0.0656(4) 0.0649(19) Uani 1 1 d U . .
H15A H 0.2226 0.5026 -0.0244 0.078 Uiso 1 1 calc R A .
H15B H 0.2515 0.4609 -0.1062 0.078 Uiso 1 1 calc R . .
C16 C 0.0269(10) 0.4286(5) -0.1030(4) 0.067(2) Uani 1 1 d U A .
H16A H 0.0147 0.4392 -0.1597 0.080 Uiso 1 1 calc R . .
H16B H -0.0144 0.4801 -0.0777 0.080 Uiso 1 1 calc R . .
C17 C 0.3916(9) 0.3611(5) 0.0097(4) 0.072(2) Uani 1 1 d U . .
H17A H 0.4083 0.2981 0.0323 0.107 Uiso 1 1 calc R A .
H17B H 0.4221 0.4176 0.0516 0.107 Uiso 1 1 calc R . .
H17C H 0.4515 0.3765 -0.0302 0.107 Uiso 1 1 calc R . .
C18 C -0.2301(9) 0.3015(6) -0.1318(4) 0.068(2) Uani 1 1 d U A .
H18A H -0.2824 0.2322 -0.1248 0.102 Uiso 1 1 calc R . .
H18B H -0.2428 0.3100 -0.1883 0.102 Uiso 1 1 calc R . .
H18C H -0.2726 0.3514 -0.1067 0.102 Uiso 1 1 calc R . .
C31 C -0.3232(18) 0.0198(9) -0.0184(8) 0.131(3) Uani 1 1 d U . .
H31A H -0.3702 0.0438 0.0199 0.157 Uiso 1 1 calc R . .
C32 C -0.1509(15) 0.0102(7) -0.0033(6) 0.099(2) Uani 1 1 d U . .
C33 C -0.0363(14) 0.0405(6) 0.0707(5) 0.089(2) Uani 1 1 d U . .
C34 C 0.1150(14) 0.0287(6) 0.0692(6) 0.095(2) Uani 1 1 d U . .
C35 C 0.2063(18) 0.0633(9) 0.1443(8) 0.121(3) Uani 1 1 d U . .
H35A H 0.1727 0.0949 0.1850 0.146 Uiso 1 1 calc R A .
C36 C 0.3345(19) 0.0488(10) 0.1528(9) 0.126(3) Uani 1 1 d U . .
H36A H 0.3958 0.0651 0.2047 0.151 Uiso 1 1 calc R . .
P1 P 0.3370(4) 0.7026(2) 0.40790(15) 0.0940(8) Uani 1 1 d U . .
F1 F 0.3908(10) 0.8127(6) 0.4478(4) 0.152(3) Uani 1 1 d U . .
F2 F 0.2934(12) 0.7520(7) 0.3299(4) 0.173(4) Uani 1 1 d U . .
F3 F 0.1857(10) 0.7008(8) 0.4273(8) 0.201(5) Uani 1 1 d U . .
F4 F 0.5020(12) 0.7203(8) 0.3875(6) 0.184(4) Uani 1 1 d U . .
F5 F 0.2942(17) 0.5983(7) 0.3665(8) 0.251(6) Uani 1 1 d U . .
F6 F 0.3874(14) 0.6571(9) 0.4847(6) 0.212(5) Uani 1 1 d U . .
C26 C -0.3755(11) 0.2795(7) 0.2353(6) 0.087(3) Uani 1 1 d U . .
H26A H -0.3862 0.3264 0.2758 0.105 Uiso 1 1 d R A .
H26B H -0.4684 0.2631 0.1961 0.105 Uiso 1 1 d R . .
C27 C -0.4234(12) 0.1782(7) 0.3368(5) 0.091(3) Uani 1 1 d U . .
H27A H -0.4062 0.2432 0.3666 0.109 Uiso 1 1 d R A .
H27B H -0.5305 0.1523 0.3201 0.109 Uiso 1 1 d R . .
C28 C -0.3857(16) 0.1073(7) 0.3852(7) 0.131(5) Uani 1 1 d DU A .
H28A H -0.4642 0.0746 0.4098 0.157 Uiso 1 1 d R . .
H28B H -0.3071 0.1482 0.4264 0.157 Uiso 1 1 d R . .
C29 C -0.4235(9) -0.0485(6) 0.3118(5) 0.070(2) Uani 1 1 d U . .
H29A H -0.4847 -0.0815 0.3455 0.084 Uiso 1 1 d R A .
H29B H -0.4853 -0.0199 0.2716 0.084 Uiso 1 1 d R . .
C30 C -0.3549(9) -0.1220(5) 0.2742(5) 0.072(2) Uani 1 1 d U A .
H30A H -0.2843 -0.1470 0.3153 0.086 Uiso 1 1 calc R . .
H30B H -0.4348 -0.1816 0.2470 0.086 Uiso 1 1 calc R . .
O2 O 0.2261(19) 0.2541(10) 0.3792(7) 0.094(2) Uani 0.454(8) 1 d PU A 1
O3 O 0.125(2) 0.0817(12) 0.4183(10) 0.095(2) Uani 0.454(8) 1 d PDU A 1
O6 O -0.363(2) 0.1939(15) 0.2628(9) 0.075(4) Uani 0.454(8) 1 d PU A 1
O7 O -0.3095(7) 0.0341(4) 0.3527(3) 0.0789(16) Uani 1 1 d U A 1
C19 C 0.157(4) 0.384(2) 0.2879(16) 0.089(5) Uani 0.454(8) 1 d PU A 1
H19A H 0.0717 0.4071 0.3028 0.107 Uiso 0.454(8) 1 calc PR A 1
H19B H 0.2165 0.4404 0.2649 0.107 Uiso 0.454(8) 1 calc PR A 1
C20 C 0.255(3) 0.3520(15) 0.3592(12) 0.090(4) Uani 0.454(8) 1 d PDU A 1
H20A H 0.3595 0.3681 0.3515 0.109 Uiso 0.454(8) 1 calc PR A 1
H20B H 0.2540 0.3969 0.4056 0.109 Uiso 0.454(8) 1 calc PR A 1
C21 C 0.246(3) 0.2607(13) 0.4547(10) 0.099(3) Uani 0.454(8) 1 d PDU A 1
H21A H 0.1802 0.3008 0.4725 0.119 Uiso 0.454(8) 1 calc PR A 1
H21B H 0.3526 0.2937 0.4799 0.119 Uiso 0.454(8) 1 calc PR A 1
C22 C 0.2092(14) 0.1584(7) 0.4735(5) 0.1038(19) Uani 0.454(8) 1 d PDU A 1
H22A H 0.3053 0.1392 0.4949 0.125 Uiso 0.454(8) 1 calc PR A 1
H22B H 0.1563 0.1584 0.5173 0.125 Uiso 0.454(8) 1 calc PR A 1
C23 C 0.108(3) -0.0232(13) 0.4271(9) 0.089(3) Uani 0.454(8) 1 d PDU A 1
H23A H 0.0057 -0.0551 0.4344 0.107 Uiso 0.454(8) 1 calc PR A 1
H23B H 0.1846 -0.0361 0.4716 0.107 Uiso 0.454(8) 1 calc PR A 1
C24 C 0.132(3) -0.0605(16) 0.3457(10) 0.081(3) Uani 0.454(8) 1 d PDU A 1
H24A H 0.2281 -0.0200 0.3367 0.098 Uiso 0.454(8) 1 calc PR A 1
H24D H 0.1364 -0.1333 0.3447 0.098 Uiso 0.454(8) 1 calc PR A 1
C25 C -0.257(2) 0.3287(12) 0.1992(10) 0.060(4) Uani 0.454(8) 1 d PU A 1
H25A H -0.3012 0.3650 0.1554 0.072 Uiso 0.454(8) 1 calc PR A 1
H25D H -0.1840 0.3807 0.2387 0.072 Uiso 0.454(8) 1 calc PR A 1
O2' O 0.0934(14) 0.2931(7) 0.3932(5) 0.085(2) Uani 0.546(8) 1 d PDU A 2
O3' O 0.0796(19) 0.0800(11) 0.4311(8) 0.087(2) Uani 0.546(8) 1 d PU A 2
O6' O -0.310(2) 0.2224(14) 0.3007(9) 0.097(5) Uani 0.546(8) 1 d PU A 2
C19' C 0.223(3) 0.3625(17) 0.2816(10) 0.110(8) Uani 0.546(8) 1 d PDU A 2
H19C H 0.2339 0.4318 0.2634 0.132 Uiso 0.546(8) 1 calc PR A 2
H19D H 0.3159 0.3392 0.2791 0.132 Uiso 0.546(8) 1 calc PR A 2
C20' C 0.201(2) 0.3656(14) 0.3698(9) 0.098(3) Uani 0.546(8) 1 d PDU A 2
H20C H 0.2994 0.3645 0.4044 0.117 Uiso 0.546(8) 1 calc PR A 2
H20D H 0.1808 0.4330 0.3822 0.117 Uiso 0.546(8) 1 calc PR A 2
C21' C 0.145(2) 0.2585(11) 0.4702(7) 0.097(3) Uani 0.546(8) 1 d PDU A 2
H21C H 0.0591 0.2470 0.4967 0.117 Uiso 0.546(8) 1 calc PR A 2
H21D H 0.2241 0.3151 0.5020 0.117 Uiso 0.546(8) 1 calc PR A 2
C22' C 0.2092(14) 0.1584(7) 0.4735(5) 0.1038(19) Uani 0.546(8) 1 d PDU A 2
H22C H 0.2944 0.1650 0.4469 0.125 Uiso 0.546(8) 1 calc PR A 2
H22D H 0.2426 0.1433 0.5287 0.125 Uiso 0.546(8) 1 calc PR A 2
C23' C 0.169(2) 0.0091(13) 0.4215(10) 0.092(3) Uani 0.546(8) 1 d PDU A 2
H23C H 0.2086 -0.0141 0.4732 0.110 Uiso 0.546(8) 1 calc PR A 2
H23D H 0.2563 0.0424 0.4000 0.110 Uiso 0.546(8) 1 calc PR A 2
C24' C 0.075(2) -0.0807(11) 0.3659(10) 0.089(3) Uani 0.546(8) 1 d PDU A 2
H24B H 0.1358 -0.1310 0.3597 0.107 Uiso 0.546(8) 1 calc PR A 2
H24C H -0.0110 -0.1145 0.3880 0.107 Uiso 0.546(8) 1 calc PR A 2
C25' C -0.310(2) 0.2779(14) 0.1524(10) 0.076(4) Uani 0.546(8) 1 d PU A 2
H25B H -0.3735 0.2208 0.1138 0.092 Uiso 0.546(8) 1 calc PR A 2
H25C H -0.3110 0.3429 0.1281 0.092 Uiso 0.546(8) 1 calc PR A 2
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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
O6' K1 O7 59.6(4) . . ?
O6' K1 O2' 83.4(5) . . ?
O7 K1 O2' 106.6(3) . . ?
O6' K1 O4 145.6(4) . . ?
O7 K1 O4 86.77(17) . . ?
O2' K1 O4 115.6(3) . . ?
O6' K1 O9 116.1(4) . . ?
O7 K1 O9 121.5(2) . . ?
O2' K1 O9 131.8(3) . . ?
O4 K1 O9 73.76(17) . . ?
O6' K1 O1 98.1(4) . . ?
O7 K1 O1 156.16(18) . . ?
O2' K1 O1 58.9(2) . . ?
O4 K1 O1 116.1(2) . . ?
O9 K1 O1 74.26(17) . . ?
O6' K1 O3' 113.7(4) . . ?
O7 K1 O3' 76.9(3) . . ?
O2' K1 O3' 63.0(3) . . ?
O4 K1 O3' 59.5(3) . . ?
O9 K1 O3' 129.2(3) . . ?
O1 K1 O3' 108.1(3) . . ?
O6' K1 O6 15.3(4) . . ?
O7 K1 O6 59.2(3) . . ?
O2' K1 O6 98.0(5) . . ?
O4 K1 O6 138.3(4) . . ?
O9 K1 O6 102.5(4) . . ?
O1 K1 O6 101.9(4) . . ?
O3' K1 O6 125.1(4) . . ?
O6' K1 O3 122.9(5) . . ?
O7 K1 O3 86.3(4) . . ?
O2' K1 O3 63.0(4) . . ?
O4 K1 O3 55.3(3) . . ?
O9 K1 O3 120.7(4) . . ?
O1 K1 O3 101.1(4) . . ?
O3' K1 O3 10.2(5) . . ?
O6 K1 O3 135.1(5) . . ?
O6' K1 O5 59.1(3) . . ?
O7 K1 O5 111.85(19) . . ?
O2' K1 O5 93.1(3) . . ?
O4 K1 O5 140.27(16) . . ?
O9 K1 O5 66.56(18) . . ?
O1 K1 O5 55.0(2) . . ?
O3' K1 O5 156.2(3) . . ?
O6 K1 O5 53.7(3) . . ?
O3 K1 O5 154.0(4) . . ?
O6' K1 O8 96.3(4) . . ?
O7 K1 O8 57.57(14) . . ?
O2' K1 O8 160.1(2) . . ?
O4 K1 O8 55.83(16) . . ?
O9 K1 O8 66.07(16) . . ?
O1 K1 O8 140.21(14) . . ?
O3' K1 O8 99.5(3) . . ?
O6 K1 O8 84.2(4) . . ?
O3 K1 O8 101.6(3) . . ?
O5 K1 O8 103.9(2) . . ?
O6' K1 O2 112.6(5) . . ?
O7 K1 O2 123.8(3) . . ?
O2' K1 O2 29.4(4) . . ?
O4 K1 O2 91.2(3) . . ?
O9 K1 O2 111.5(3) . . ?
O1 K1 O2 53.5(3) . . ?
O3' K1 O2 54.8(4) . . ?
O6 K1 O2 126.7(5) . . ?
O3 K1 O2 49.3(4) . . ?
O5 K1 O2 104.8(3) . . ?
O8 K1 O2 146.8(3) . . ?
C19' O1 C19 33.6(17) . . ?
C19' O1 C7 121.7(9) . . ?
C19 O1 C7 121.3(13) . . ?
C19' O1 K1 126.0(9) . . ?
C19 O1 K1 116.3(13) . . ?
C7 O1 K1 112.2(4) . . ?
C24 O4 C14 120.0(9) . 2 ?
C24 O4 C24' 29.7(12) . . ?
C14 O4 C24' 119.2(7) 2 . ?
C24 O4 K1 122.3(9) . . ?
C14 O4 K1 117.1(4) 2 . ?
C24' O4 K1 118.7(7) . . ?
C25' O5 C25 46.7(10) . . ?
C25' O5 C8 120.3(9) . . ?
C25 O5 C8 126.8(8) . . ?
C25' O5 K1 125.7(8) . . ?
C25 O5 K1 113.1(7) . . ?
C8 O5 K1 110.6(4) . . ?
C1 O8 C30 113.9(5) 2 . ?
C1 O8 K1 109.2(4) 2 . ?
C30 O8 K1 112.4(4) . . ?
C33 O9 K1 164.9(8) . . ?
C36 N1 C31 126.2(15) 2 . ?
C2 C1 C14 120.0(6) . . ?
C2 C1 O8 120.2(6) . 2 ?
C14 C1 O8 119.9(5) . 2 ?
C1 C2 C3 120.0(7) . . ?
C12 C3 C2 120.1(6) . . ?
C12 C3 C4 114.2(5) . . ?
C2 C3 C4 125.7(6) . . ?
C17 C4 C5 113.7(6) . . ?
C17 C4 C3 113.5(6) . . ?
C5 C4 C3 106.9(5) . . ?
C17 C4 C15 112.3(6) . . ?
C5 C4 C15 104.9(5) . . ?
C3 C4 C15 104.7(5) . . ?
C6 C5 C10 120.3(6) . . ?
C6 C5 C4 125.6(7) . . ?
C10 C5 C4 114.0(6) . . ?
C7 C6 C5 121.0(8) . . ?
C6 C7 O1 123.7(8) . . ?
C6 C7 C8 119.3(7) . . ?
O1 C7 C8 116.9(6) . . ?
O5 C8 C9 123.3(8) . . ?
O5 C8 C7 116.6(7) . . ?
C9 C8 C7 119.9(6) . . ?
C8 C9 C10 119.7(7) . . ?
C5 C10 C9 119.7(6) . . ?
C5 C10 C11 115.5(6) . . ?
C9 C10 C11 124.7(7) . . ?
C18 C11 C12 114.7(6) . . ?
C18 C11 C10 115.3(6) . . ?
C12 C11 C10 105.8(5) . . ?
C18 C11 C16 112.5(6) . . ?
C12 C11 C16 103.7(5) . . ?
C10 C11 C16 103.7(5) . . ?
C13 C12 C3 120.4(6) . . ?
C13 C12 C11 124.6(7) . . ?
C3 C12 C11 114.9(6) . . ?
C12 C13 C14 118.8(7) . . ?
O4 C14 C1 117.7(6) 2 . ?
O4 C14 C13 121.6(7) 2 . ?
C1 C14 C13 120.7(6) . . ?
C16 C15 C4 111.4(5) . . ?
C15 C16 C11 111.9(5) . . ?
N1 C31 C32 108.2(11) . . ?
C34 C32 C33 120.5(11) 2 . ?
C34 C32 C31 113.1(11) 2 . ?
C33 C32 C31 126.5(9) . . ?
O9 C33 C34 123.6(11) . . ?
O9 C33 C32 119.8(11) . . ?
C34 C33 C32 116.6(8) . . ?
C32 C34 C35 129.7(13) 2 . ?
C32 C34 C33 122.9(11) 2 . ?
C35 C34 C33 107.4(10) . . ?
C36 C35 C34 113.7(14) . . ?
C35 C36 N1 128.9(17) . 2 ?
F5 P1 F3 96.2(8) . . ?
F5 P1 F6 88.8(7) . . ?
F3 P1 F6 90.3(6) . . ?
F5 P1 F1 175.9(7) . . ?
F3 P1 F1 87.6(5) . . ?
F6 P1 F1 92.7(6) . . ?
F5 P1 F2 92.5(6) . . ?
F3 P1 F2 91.9(6) . . ?
F6 P1 F2 177.3(7) . . ?
F1 P1 F2 85.8(5) . . ?
F5 P1 F4 90.4(7) . . ?
F3 P1 F4 172.6(6) . . ?
F6 P1 F4 93.1(6) . . ?
F1 P1 F4 85.6(5) . . ?
F2 P1 F4 84.5(6) . . ?
O6 C26 C25 116.2(11) . . ?
O6 C26 O6' 30.5(10) . . ?
C25 C26 O6' 108.9(12) . . ?
O6 C26 C25' 104.5(10) . . ?
C25 C26 C25' 36.6(9) . . ?
O6' C26 C25' 117.5(10) . . ?
C28 C27 O6' 113.4(11) . . ?
C28 C27 O6 120.9(10) . . ?
O6' C27 O6 30.1(9) . . ?
C27 C28 O7 115.5(8) . . ?
O7 C29 C30 109.5(6) . . ?
O8 C30 C29 110.4(6) . . ?
C21 O2 C20 106.2(13) . . ?
C21 O2 K1 116.8(15) . . ?
C20 O2 K1 110.9(13) . . ?
C22 O3 C23 125.0(17) . . ?
C22 O3 K1 118.5(11) . . ?
C23 O3 K1 115.3(11) . . ?
C26 O6 C27 112.7(13) . . ?
C26 O6 K1 120.9(10) . . ?
C27 O6 K1 108.8(10) . . ?
C29 O7 C28 106.9(8) . . ?
C29 O7 K1 121.5(4) . . ?
C28 O7 K1 112.0(5) . . ?
O1 C19 C20 105(2) . . ?
O2 C20 C19 121(2) . . ?
O2 C21 C22 105.0(14) . . ?
O3 C22 C21 121.5(13) . . ?
O3 C23 C24 99.5(15) . . ?
O4 C24 C23 108.2(16) . . ?
O5 C25 C26 115.1(12) . . ?
C20' O2' C21' 114.2(15) . . ?
C20' O2' K1 119.1(8) . . ?
C21' O2' K1 111.7(8) . . ?
C23' O3' K1 113.8(10) . . ?
C27 O6' C26 108.6(14) . . ?
C27 O6' K1 122.4(10) . . ?
C26 O6' K1 119.5(8) . . ?
O1 C19' C20' 108.7(16) . . ?
O2' C20' C19' 122.0(13) . . ?
O3' C23' C24' 109.1(16) . . ?
O4 C24' C23' 110.6(12) . . ?
O5 C25' C26 106.6(12) . . ?
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
K1 O6' 2.735(17) . ?
K1 O7 2.764(5) . ?
K1 O2' 2.780(9) . ?
K1 O4 2.789(5) . ?
K1 O9 2.812(6) . ?
K1 O1 2.823(5) . ?
K1 O3' 2.874(15) . ?
K1 O6 2.881(19) . ?
K1 O3 2.900(19) . ?
K1 O5 2.901(5) . ?
K1 O8 3.005(5) . ?
K1 O2 3.060(14) . ?
O1 C19' 1.30(2) . ?
O1 C19 1.34(3) . ?
O1 C7 1.376(8) . ?
O4 C24 1.31(2) . ?
O4 C14 1.381(7) 2 ?
O4 C24' 1.428(16) . ?
O5 C25' 1.198(17) . ?
O5 C25 1.320(15) . ?
O5 C8 1.370(8) . ?
O8 C1 1.393(7) 2 ?
O8 C30 1.398(8) . ?
O9 C33 1.217(9) . ?
N1 C36 1.265(15) 2 ?
N1 C31 1.476(16) . ?
C1 C2 1.378(9) . ?
C1 C14 1.385(10) . ?
C1 O8 1.393(7) 2 ?
C2 C3 1.392(9) . ?
C3 C12 1.391(10) . ?
C3 C4 1.530(8) . ?
C4 C17 1.509(11) . ?
C4 C5 1.528(8) . ?
C4 C15 1.552(9) . ?
C5 C6 1.374(9) . ?
C5 C10 1.379(10) . ?
C6 C7 1.365(10) . ?
C7 C8 1.407(11) . ?
C8 C9 1.381(10) . ?
C9 C10 1.395(9) . ?
C10 C11 1.535(8) . ?
C11 C18 1.503(11) . ?
C11 C12 1.534(8) . ?
C11 C16 1.578(9) . ?
C12 C13 1.385(9) . ?
C13 C14 1.403(9) . ?
C14 O4 1.381(7) 2 ?
C15 C16 1.506(11) . ?
C31 C32 1.608(18) . ?
C32 C34 1.371(13) 2 ?
C32 C33 1.468(15) . ?
C33 C34 1.460(15) . ?
C34 C32 1.371(13) 2 ?
C34 C35 1.399(16) . ?
C35 C36 1.233(18) . ?
C36 N1 1.265(15) 2 ?
P1 F5 1.481(8) . ?
P1 F3 1.514(10) . ?
P1 F6 1.522(8) . ?
P1 F1 1.539(8) . ?
P1 F2 1.556(8) . ?
P1 F4 1.621(9) . ?
C26 O6 1.29(2) . ?
C26 C25 1.435(18) . ?
C26 O6' 1.500(17) . ?
C26 C25' 1.679(17) . ?
C27 C28 1.358(14) . ?
C27 O6' 1.38(2) . ?
C27 O6 1.516(15) . ?
C28 O7 1.489(10) . ?
C29 O7 1.403(9) . ?
C29 C30 1.486(9) . ?
O2 C21 1.28(2) . ?
O2 C20 1.36(2) . ?
O3 C22 1.359(15) . ?
O3 C23 1.406(14) . ?
C19 C20 1.52(4) . ?
C21 C22 1.416(16) . ?
C23 C24 1.558(18) . ?
O2' C20' 1.381(15) . ?
O2' C21' 1.459(14) . ?
O3' C23' 1.43(2) . ?
C19' C20' 1.590(18) . ?
C23' C24' 1.500(16) . ?
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 .
