#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/47/1504719.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_1504719
loop_
_publ_author_name
'Huang, Wei-Hao'
'Zavalij, Peter Y.'
'Isaacs, Lyle'
_publ_section_title
;
 Folding of long-chain alkanediammonium ions promoted by a cucurbituril
 derivative.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2577
_journal_page_last               2580
_journal_paper_doi               10.1021/ol800893n
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety
'K C86 H84 N48 O28, (C2 F3 O2), (C2 F3 O2 H)6, (H2 O)13'
_chemical_formula_sum            'C100 H116 F21 K N48 O55'
_chemical_formula_weight         3308.51
_chemical_name_common            '[K(H2O)2(CB6')2*2TFAH](TFA)*~4TFAH*~13H2O'
_chemical_name_systematic
;
[K(H2O)2(CB6')2*2TFAH](TFA)*~4TFAH*~13H2O
;
_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 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.0746(11)
_cell_length_b                   16.9744(6)
_cell_length_c                   28.0904(10)
_cell_measurement_reflns_used    16943
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.3
_cell_volume                     14673.9(9)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      610,610,610,661
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0041326
_diffrn_orient_matrix_UB_12      0.0209826
_diffrn_orient_matrix_UB_13      0.0335886
_diffrn_orient_matrix_UB_21      0.0321372
_diffrn_orient_matrix_UB_22      0.0015026
_diffrn_orient_matrix_UB_23      -0.0002562
_diffrn_orient_matrix_UB_31      -0.0024486
_diffrn_orient_matrix_UB_32      0.0550281
_diffrn_orient_matrix_UB_33      -0.0128003
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            66732
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6800
_exptl_crystal_id                'Isaacs/WeiHuang ?'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.095
_platon_squeeze_details
;
Void X(av) Y(av) Z(av) Volume  El-Count Vol/Elec Vol/Atom
                 A³     (e-)
============================================================
 1  0.045 0.062 -0.002   5740     2720    2.1       17
 
Total (Positive) Electron Count in Voids/Cell =  2720
 
Total (Fo-Fc)map Electron Count in  Unit Cell =  2717
 
VOID-Fo-Fc-Map:    
Rho(min) =     -0.30, Rho(max) =      6.54, RhoCutOff =  0.00

PeaksCloseToAtoms: 
Rho(min) =     -0.68, Rho(max) =      1.23, RhoCutOff =  0.50
 
:: Fo-scale =0.100618E+01 - SinT/L-Min = 0.20 for Fo/Fc-Scaling
 
 
:: Cycle = 13, R(F) = 0.12,          Nref(Hemi) = 25358, 
               R(F > 4SIGF) = 0.08   Nref = 15440
;
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         12908
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.002P)²+46.6P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                9287
_reflns_number_total             12908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol800893n-file004.cif
_cod_data_source_block           1574
_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_sg_symbol_H-M      C2/c
_cod_database_code               1504719
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_measurement_total_frames-ccd 2491
_diffrn_measurement_frame_time-ccd 20
_diffrn_measurement_total_time-ccd 18
_diffrn_detector_distance-ccd    5.8
_diffrn_measurement_frame_size-ccd 1024
#END Tags that were not found in dictionaries
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
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.2500 0.2500 0.5000 0.0417(2) Uani 1 2 d S . .
O1W O 0.27511(10) 0.19758(18) 0.42977(9) 0.0730(8) Uani 1 1 d D . .
H1W H 0.2962(8) 0.184(3) 0.4170(14) 0.109 Uiso 1 1 d D . .
H2W H 0.2527(7) 0.192(3) 0.4096(11) 0.109 Uiso 1 1 d D . .
O1 O 0.18587(6) 0.63653(11) 0.38819(6) 0.0346(5) Uani 1 1 d . . .
C1 C 0.14210(9) 0.62102(15) 0.39619(10) 0.0303(6) Uani 1 1 d . . .
H1 H 0.1220 0.6541 0.3736 0.036 Uiso 1 1 calc R . .
C2 C 0.13991(9) 0.64839(15) 0.44649(10) 0.0306(6) Uani 1 1 d . . .
C3 C 0.10505(10) 0.64686(17) 0.47267(11) 0.0401(7) Uani 1 1 d . . .
H3 H 0.0774 0.6277 0.4589 0.048 Uiso 1 1 calc R . .
C4 C 0.11222(11) 0.67423(18) 0.51944(12) 0.0470(8) Uani 1 1 d . . .
H4 H 0.0890 0.6738 0.5382 0.056 Uiso 1 1 calc R . .
C5 C 0.15237(11) 0.70213(16) 0.53951(11) 0.0423(8) Uani 1 1 d . . .
H5 H 0.1564 0.7198 0.5719 0.051 Uiso 1 1 calc R . .
C6 C 0.18681(10) 0.70476(15) 0.51314(10) 0.0353(7) Uani 1 1 d . . .
H6 H 0.2144 0.7246 0.5268 0.042 Uiso 1 1 calc R . .
C7 C 0.17988(9) 0.67754(14) 0.46597(10) 0.0288(6) Uani 1 1 d . . .
C8 C 0.21063(9) 0.67332(15) 0.42921(9) 0.0288(6) Uani 1 1 d . . .
H8 H 0.2183 0.7281 0.4203 0.035 Uiso 1 1 calc R . .
C9 C 0.19976(8) 0.46919(15) 0.48333(9) 0.0278(6) Uani 1 1 d . . .
H9A H 0.2024 0.4272 0.5080 0.033 Uiso 1 1 calc R . .
H9B H 0.1848 0.5144 0.4961 0.033 Uiso 1 1 calc R . .
N10 N 0.17260(7) 0.43998(12) 0.44006(7) 0.0258(5) Uani 1 1 d . . .
C11 C 0.13045(9) 0.47720(15) 0.42163(9) 0.0279(6) Uani 1 1 d . . .
H11 H 0.1144 0.4933 0.4485 0.033 Uiso 1 1 calc R . .
N12 N 0.13145(7) 0.54014(12) 0.38724(8) 0.0300(5) Uani 1 1 d . . .
C13 C 0.16844(9) 0.35959(15) 0.43424(9) 0.0280(6) Uani 1 1 d D . .
O13 O 0.19384(6) 0.30972(10) 0.45302(7) 0.0347(5) Uani 1 1 d . . .
C14 C 0.11854(9) 0.51596(16) 0.34047(10) 0.0297(6) Uani 1 1 d . . .
O14 O 0.11708(7) 0.55778(11) 0.30523(7) 0.0373(5) Uani 1 1 d . . .
N15 N 0.13179(7) 0.34223(12) 0.40437(8) 0.0289(5) Uani 1 1 d . . .
C16 C 0.10613(9) 0.41122(15) 0.39086(9) 0.0295(6) Uani 1 1 d . . .
H16 H 0.0756 0.4051 0.3977 0.035 Uiso 1 1 calc R . .
N17 N 0.10773(7) 0.43799(12) 0.34183(8) 0.0303(5) Uani 1 1 d . . .
C18 C 0.11728(10) 0.26197(15) 0.39420(10) 0.0347(7) Uani 1 1 d . . .
H18A H 0.1300 0.2275 0.4209 0.042 Uiso 1 1 calc R . .
H18B H 0.0853 0.2599 0.3927 0.042 Uiso 1 1 calc R . .
C19 C 0.08664(10) 0.39701(16) 0.29958(10) 0.0351(7) Uani 1 1 d . . .
H19A H 0.0576 0.3791 0.3057 0.042 Uiso 1 1 calc R . .
H19B H 0.0823 0.4344 0.2723 0.042 Uiso 1 1 calc R . .
N20 N 0.12913(8) 0.23190(13) 0.34958(8) 0.0339(6) Uani 1 1 d . . .
C21 C 0.10563(10) 0.25030(16) 0.30265(10) 0.0343(7) Uani 1 1 d . . .
H21 H 0.0743 0.2357 0.3005 0.041 Uiso 1 1 calc R . .
N22 N 0.11087(8) 0.32986(13) 0.28623(8) 0.0349(6) Uani 1 1 d . . .
C23 C 0.15808(11) 0.17161(16) 0.34777(10) 0.0393(7) Uani 1 1 d . . .
O23 O 0.17970(8) 0.14025(12) 0.38275(8) 0.0529(6) Uani 1 1 d D . .
C24 C 0.13714(10) 0.33366(16) 0.25120(10) 0.0336(7) Uani 1 1 d . . .
O24 O 0.14666(7) 0.39372(11) 0.23105(7) 0.0404(5) Uani 1 1 d . . .
N25 N 0.15800(9) 0.15150(13) 0.30066(8) 0.0396(6) Uani 1 1 d . . .
C26 C 0.12908(10) 0.19971(16) 0.26844(10) 0.0365(7) Uani 1 1 d . . .
H26 H 0.1081 0.1670 0.2465 0.044 Uiso 1 1 calc R . .
N27 N 0.15003(8) 0.25867(13) 0.24209(8) 0.0358(6) Uani 1 1 d . . .
C28 C 0.18130(11) 0.08415(16) 0.28525(11) 0.0422(8) Uani 1 1 d . . .
H28A H 0.1857 0.0454 0.3118 0.051 Uiso 1 1 calc R . .
H28B H 0.1631 0.0588 0.2577 0.051 Uiso 1 1 calc R . .
C29 C 0.17269(10) 0.23971(17) 0.20167(10) 0.0372(7) Uani 1 1 d . . .
H29A H 0.1727 0.2866 0.1807 0.045 Uiso 1 1 calc R . .
H29B H 0.1568 0.1971 0.1826 0.045 Uiso 1 1 calc R . .
N30 N 0.22306(9) 0.10364(13) 0.27115(8) 0.0380(6) Uani 1 1 d . . .
C31 C 0.22862(10) 0.13241(15) 0.22388(10) 0.0347(7) Uani 1 1 d . . .
H31 H 0.2135 0.0982 0.1978 0.042 Uiso 1 1 calc R . .
N32 N 0.21728(8) 0.21478(13) 0.21635(8) 0.0341(6) Uani 1 1 d . . .
C33 C 0.26147(11) 0.09230(16) 0.29949(11) 0.0415(8) Uani 1 1 d . . .
O33 O 0.26552(8) 0.06967(14) 0.34149(8) 0.0563(6) Uani 1 1 d . . .
C34 C 0.25174(10) 0.25790(16) 0.20687(9) 0.0360(7) Uani 1 1 d D . .
O34 O 0.25042(7) 0.32832(11) 0.19421(7) 0.0421(5) Uani 1 1 d . . .
N35 N 0.29431(8) 0.10751(14) 0.27343(8) 0.0387(6) Uani 1 1 d . . .
C36 C 0.27894(10) 0.13197(16) 0.22455(10) 0.0359(7) Uani 1 1 d . . .
H36 H 0.2881 0.0946 0.2003 0.043 Uiso 1 1 calc R . .
N37 N 0.28827(8) 0.21340(13) 0.21359(8) 0.0376(6) Uani 1 1 d . . .
C38 C 0.33949(10) 0.09154(16) 0.29077(11) 0.0403(7) Uani 1 1 d . . .
H38A H 0.3532 0.0674 0.2645 0.048 Uiso 1 1 calc R . .
H38B H 0.3411 0.0528 0.3173 0.048 Uiso 1 1 calc R . .
C39 C 0.33043(10) 0.24096(18) 0.20477(10) 0.0411(7) Uani 1 1 d . . .
H39A H 0.3450 0.1983 0.1890 0.049 Uiso 1 1 calc R . .
H39B H 0.3263 0.2859 0.1822 0.049 Uiso 1 1 calc R . .
N40 N 0.36396(8) 0.16093(14) 0.30778(8) 0.0385(6) Uani 1 1 d . . .
C41 C 0.38639(10) 0.21161(17) 0.27760(10) 0.0391(7) Uani 1 1 d . . .
H41 H 0.4055 0.1807 0.2586 0.047 Uiso 1 1 calc R . .
N42 N 0.35856(8) 0.26541(14) 0.24749(8) 0.0388(6) Uani 1 1 d . . .
C43 C 0.37281(10) 0.17957(17) 0.35482(11) 0.0395(7) Uani 1 1 d . . .
O43 O 0.35765(8) 0.14631(12) 0.38776(7) 0.0504(6) Uani 1 1 d D . .
C44 C 0.36616(10) 0.34222(17) 0.25964(10) 0.0372(7) Uani 1 1 d D . .
O44 O 0.34870(7) 0.39949(11) 0.23859(7) 0.0438(5) Uani 1 1 d . . .
N45 N 0.40160(9) 0.24095(14) 0.35962(9) 0.0417(6) Uani 1 1 d . . .
C46 C 0.41337(10) 0.26694(16) 0.31453(11) 0.0387(7) Uani 1 1 d . . .
H46 H 0.4453 0.2618 0.3135 0.046 Uiso 1 1 calc R . .
N47 N 0.39721(8) 0.34519(13) 0.29937(9) 0.0371(6) Uani 1 1 d . . .
C48 C 0.42340(11) 0.26668(17) 0.40595(11) 0.0436(8) Uani 1 1 d . . .
H48A H 0.4206 0.2251 0.4300 0.052 Uiso 1 1 calc R . .
H48B H 0.4547 0.2735 0.4039 0.052 Uiso 1 1 calc R . .
C49 C 0.41661(10) 0.41827(16) 0.31820(10) 0.0370(7) Uani 1 1 d . . .
H49A H 0.4486 0.4118 0.3236 0.044 Uiso 1 1 calc R . .
H49B H 0.4097 0.4599 0.2937 0.044 Uiso 1 1 calc R . .
N50 N 0.40639(9) 0.33957(13) 0.42227(9) 0.0415(6) Uani 1 1 d . . .
C51 C 0.42189(10) 0.41574(16) 0.40924(10) 0.0369(7) Uani 1 1 d . . .
H51 H 0.4544 0.4174 0.4129 0.044 Uiso 1 1 calc R . .
N52 N 0.40265(7) 0.44432(13) 0.36236(8) 0.0336(5) Uani 1 1 d . . .
C53 C 0.38223(10) 0.34333(17) 0.45881(11) 0.0379(7) Uani 1 1 d . . .
O53 O 0.36714(7) 0.28721(12) 0.47859(8) 0.0472(5) Uani 1 1 d . . .
C54 C 0.38028(9) 0.51377(15) 0.36565(11) 0.0317(6) Uani 1 1 d . . .
O54 O 0.36466(7) 0.55454(11) 0.33205(7) 0.0379(5) Uani 1 1 d . . .
N55 N 0.37808(8) 0.42107(13) 0.47098(9) 0.0361(6) Uani 1 1 d . . .
C56 C 0.40381(9) 0.47250(16) 0.44473(10) 0.0343(7) Uani 1 1 d . . .
H56 H 0.4277 0.4988 0.4666 0.041 Uiso 1 1 calc R . .
N57 N 0.37879(7) 0.52870(13) 0.41344(8) 0.0320(5) Uani 1 1 d . . .
C58 C 0.35735(9) 0.44694(16) 0.51074(10) 0.0342(7) Uani 1 1 d . . .
H58A H 0.3769 0.4842 0.5304 0.041 Uiso 1 1 calc R . .
H58B H 0.3529 0.4009 0.5312 0.041 Uiso 1 1 calc R . .
C59 C 0.36279(9) 0.60199(15) 0.43033(10) 0.0325(6) Uani 1 1 d . . .
H59A H 0.3631 0.6424 0.4050 0.039 Uiso 1 1 calc R . .
H59B H 0.3828 0.6198 0.4588 0.039 Uiso 1 1 calc R . .
N60 N 0.31605(7) 0.48477(12) 0.49648(8) 0.0315(5) Uani 1 1 d . . .
C61 C 0.30915(9) 0.56789(15) 0.48888(9) 0.0286(6) Uani 1 1 d . . .
H61 H 0.3241 0.5996 0.5163 0.034 Uiso 1 1 calc R . .
N62 N 0.31906(7) 0.59659(12) 0.44306(8) 0.0292(5) Uani 1 1 d . . .
C63 C 0.27830(9) 0.44392(15) 0.48939(9) 0.0289(6) Uani 1 1 d . . .
O63 O 0.27598(6) 0.37283(11) 0.49552(7) 0.0385(5) Uani 1 1 d . . .
C64 C 0.28509(9) 0.63868(14) 0.41921(9) 0.0270(6) Uani 1 1 d . . .
O64 O 0.28534(6) 0.67873(10) 0.38348(6) 0.0322(4) Uani 1 1 d . . .
N65 N 0.24393(7) 0.49431(12) 0.47593(8) 0.0274(5) Uani 1 1 d . . .
C66 C 0.25927(9) 0.57606(14) 0.48422(9) 0.0270(6) Uani 1 1 d . . .
H66 H 0.2500 0.5983 0.5142 0.032 Uiso 1 1 calc R . .
N67 N 0.25010(7) 0.63025(12) 0.44416(7) 0.0266(5) Uani 1 1 d . . .
O1A O 0.2930(3) 0.3207(5) 0.3136(3) 0.076(2) Uani 0.457(3) 1 d PDU A 1
O2A O 0.25230(19) 0.4216(3) 0.26926(19) 0.0449(13) Uani 0.457(3) 1 d PDU A 1
C1A C 0.27006(18) 0.3805(4) 0.3078(2) 0.0585(8) Uani 0.457(3) 1 d PDU A 1
C2A C 0.2608(2) 0.4114(4) 0.3510(2) 0.0600(14) Uani 0.457(3) 1 d PDU A 1
F1A F 0.2885(2) 0.3894(4) 0.3887(2) 0.108(2) Uani 0.457(3) 1 d PDU A 1
F2A F 0.2535(3) 0.4881(3) 0.3557(3) 0.103(2) Uani 0.457(3) 1 d PDU A 1
F3A F 0.2228(2) 0.3742(5) 0.3598(3) 0.119(2) Uani 0.457(3) 1 d PDU A 1
O3A O 0.2722(3) 0.3100(4) 0.3067(3) 0.062(2) Uani 0.366(4) 1 d PDU B 2
O4A O 0.2743(3) 0.4360(5) 0.2757(3) 0.048(2) Uani 0.366(4) 1 d PDU B 2
C3A C 0.26723(18) 0.3814(5) 0.3084(3) 0.0585(8) Uani 0.366(4) 1 d PDU B 2
C4A C 0.2527(3) 0.4173(5) 0.3475(3) 0.0520(16) Uani 0.366(4) 1 d PDU B 2
F4A F 0.2133(2) 0.4481(5) 0.3391(3) 0.093(2) Uani 0.366(4) 1 d PDU B 2
F5A F 0.2575(3) 0.3768(4) 0.3888(2) 0.079(2) Uani 0.366(4) 1 d PDU B 2
F6A F 0.2781(2) 0.4830(4) 0.3599(3) 0.078(2) Uani 0.366(4) 1 d PDU B 2
O5A O 0.2873(6) 0.3099(9) 0.3060(5) 0.050(4) Uani 0.177(4) 1 d PDU C 3
O6A O 0.2908(5) 0.4426(10) 0.2915(7) 0.071(4) Uani 0.177(4) 1 d PDU C 3
C5A C 0.2735(3) 0.3775(8) 0.3073(3) 0.0585(8) Uani 0.177(4) 1 d PDU C 3
C6A C 0.2356(4) 0.3931(6) 0.3269(4) 0.060(2) Uani 0.177(4) 1 d PDU C 3
F7A F 0.2103(4) 0.4474(6) 0.3037(6) 0.085(3) Uani 0.177(4) 1 d PDU C 3
F8A F 0.2110(4) 0.3302(6) 0.3326(5) 0.086(3) Uani 0.177(4) 1 d PDU C 3
F9A F 0.2466(5) 0.4216(9) 0.3730(4) 0.094(3) Uani 0.177(4) 1 d PDU C 3
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'
K K 0.2009 0.2494 '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
O63 K1 O63 180.0 . 7_556
O63 K1 O13 101.16(7) . 7_556
O63 K1 O13 78.84(7) 7_556 7_556
O63 K1 O13 78.85(7) . .
O63 K1 O13 101.15(7) 7_556 .
O13 K1 O13 179.995(1) 7_556 .
O63 K1 O1W 82.05(9) . 7_556
O63 K1 O1W 97.95(9) 7_556 7_556
O13 K1 O1W 89.94(8) 7_556 7_556
O13 K1 O1W 90.05(8) . 7_556
O63 K1 O1W 97.95(9) . .
O63 K1 O1W 82.05(9) 7_556 .
O13 K1 O1W 90.06(8) 7_556 .
O13 K1 O1W 89.94(8) . .
O1W K1 O1W 180.00(13) 7_556 .
K1 O1W H1W 146(3) . .
K1 O1W H2W 105(3) . .
H1W O1W H2W 108(3) . .
C1 O1 C8 111.6(2) . .
N12 C1 O1 110.6(2) . .
N12 C1 C2 115.2(2) . .
O1 C1 C2 105.0(2) . .
N12 C1 H1 108.6 . .
O1 C1 H1 108.6 . .
C2 C1 H1 108.6 . .
C7 C2 C3 121.5(3) . .
C7 C2 C1 109.2(2) . .
C3 C2 C1 129.3(3) . .
C4 C3 C2 117.5(3) . .
C4 C3 H3 121.3 . .
C2 C3 H3 121.3 . .
C5 C4 C3 121.4(3) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 121.0(3) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C7 118.0(3) . .
C5 C6 H6 121.0 . .
C7 C6 H6 121.0 . .
C2 C7 C6 120.6(3) . .
C2 C7 C8 109.5(2) . .
C6 C7 C8 129.9(3) . .
O1 C8 N67 110.7(2) . .
O1 C8 C7 104.5(2) . .
N67 C8 C7 114.9(2) . .
O1 C8 H8 108.8 . .
N67 C8 H8 108.8 . .
C7 C8 H8 108.8 . .
N10 C9 N65 114.8(2) . .
N10 C9 H9A 108.6 . .
N65 C9 H9A 108.6 . .
N10 C9 H9B 108.6 . .
N65 C9 H9B 108.6 . .
H9A C9 H9B 107.5 . .
C13 N10 C9 117.8(2) . .
C13 N10 C11 108.5(2) . .
C9 N10 C11 121.7(2) . .
N12 C11 N10 116.7(2) . .
N12 C11 C16 102.5(2) . .
N10 C11 C16 103.1(2) . .
N12 C11 H11 111.3 . .
N10 C11 H11 111.3 . .
C16 C11 H11 111.3 . .
C14 N12 C1 118.9(2) . .
C14 N12 C11 112.7(2) . .
C1 N12 C11 128.3(2) . .
O13 C13 N15 123.7(2) . .
O13 C13 N10 126.0(2) . .
N15 C13 N10 110.3(2) . .
C13 O13 K1 162.51(18) . .
O14 C14 N17 127.4(3) . .
O14 C14 N12 125.1(2) . .
N17 C14 N12 107.5(2) . .
C13 N15 C16 112.0(2) . .
C13 N15 C18 122.6(2) . .
C16 N15 C18 124.6(2) . .
N15 C16 N17 114.4(2) . .
N15 C16 C11 103.4(2) . .
N17 C16 C11 103.0(2) . .
N15 C16 H16 111.8 . .
N17 C16 H16 111.8 . .
C11 C16 H16 111.8 . .
C14 N17 C19 121.7(2) . .
C14 N17 C16 111.6(2) . .
C19 N17 C16 123.5(2) . .
N20 C18 N15 113.1(2) . .
N20 C18 H18A 109.0 . .
N15 C18 H18A 109.0 . .
N20 C18 H18B 109.0 . .
N15 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
N22 C19 N17 113.5(2) . .
N22 C19 H19A 108.9 . .
N17 C19 H19A 108.9 . .
N22 C19 H19B 108.9 . .
N17 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C23 N20 C18 122.9(2) . .
C23 N20 C21 112.2(2) . .
C18 N20 C21 123.7(2) . .
N22 C21 N20 115.3(2) . .
N22 C21 C26 103.7(2) . .
N20 C21 C26 103.0(2) . .
N22 C21 H21 111.4 . .
N20 C21 H21 111.4 . .
C26 C21 H21 111.4 . .
C24 N22 C21 112.3(2) . .
C24 N22 C19 122.4(2) . .
C21 N22 C19 124.7(2) . .
O23 C23 N25 126.3(3) . .
O23 C23 N20 125.6(3) . .
N25 C23 N20 108.0(3) . .
O24 C24 N22 125.5(3) . .
O24 C24 N27 126.4(3) . .
N22 C24 N27 108.1(2) . .
C23 N25 C26 112.6(2) . .
C23 N25 C28 123.5(3) . .
C26 N25 C28 123.7(2) . .
N25 C26 N27 115.3(3) . .
N25 C26 C21 103.4(2) . .
N27 C26 C21 102.6(2) . .
N25 C26 H26 111.6 . .
N27 C26 H26 111.6 . .
C21 C26 H26 111.6 . .
C24 N27 C26 112.5(2) . .
C24 N27 C29 122.6(2) . .
C26 N27 C29 123.1(2) . .
N30 C28 N25 113.9(2) . .
N30 C28 H28A 108.8 . .
N25 C28 H28A 108.8 . .
N30 C28 H28B 108.8 . .
N25 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
N27 C29 N32 112.9(2) . .
N27 C29 H29A 109.0 . .
N32 C29 H29A 109.0 . .
N27 C29 H29B 109.0 . .
N32 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
C33 N30 C28 123.9(2) . .
C33 N30 C31 112.3(3) . .
C28 N30 C31 123.6(3) . .
N30 C31 N32 113.7(2) . .
N30 C31 C36 103.5(2) . .
N32 C31 C36 103.2(2) . .
N30 C31 H31 111.9 . .
N32 C31 H31 111.9 . .
C36 C31 H31 111.9 . .
C34 N32 C31 111.6(2) . .
C34 N32 C29 122.4(2) . .
C31 N32 C29 121.7(2) . .
O33 C33 N30 125.0(3) . .
O33 C33 N35 126.2(3) . .
N30 C33 N35 108.8(2) . .
O34 C34 N32 125.4(3) . .
O34 C34 N37 124.6(3) . .
N32 C34 N37 110.0(2) . .
C33 N35 C38 123.3(2) . .
C33 N35 C36 113.0(3) . .
C38 N35 C36 123.3(2) . .
N35 C36 N37 115.1(2) . .
N35 C36 C31 102.2(2) . .
N37 C36 C31 102.8(2) . .
N35 C36 H36 112.0 . .
N37 C36 H36 112.0 . .
C31 C36 H36 112.0 . .
C34 N37 C39 123.9(2) . .
C34 N37 C36 111.8(2) . .
C39 N37 C36 123.8(2) . .
N35 C38 N40 113.6(2) . .
N35 C38 H38A 108.9 . .
N40 C38 H38A 108.9 . .
N35 C38 H38B 108.9 . .
N40 C38 H38B 108.9 . .
H38A C38 H38B 107.7 . .
N42 C39 N37 114.2(2) . .
N42 C39 H39A 108.7 . .
N37 C39 H39A 108.7 . .
N42 C39 H39B 108.7 . .
N37 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
C43 N40 C38 122.7(3) . .
C43 N40 C41 112.6(2) . .
C38 N40 C41 124.2(2) . .
N42 C41 N40 114.8(3) . .
N42 C41 C46 103.4(2) . .
N40 C41 C46 103.1(2) . .
N42 C41 H41 111.7 . .
N40 C41 H41 111.7 . .
C46 C41 H41 111.7 . .
C44 N42 C39 123.2(2) . .
C44 N42 C41 112.9(2) . .
C39 N42 C41 123.2(2) . .
O43 C43 N40 125.5(3) . .
O43 C43 N45 126.0(3) . .
N40 C43 N45 108.5(3) . .
O44 C44 N42 126.1(3) . .
O44 C44 N47 125.3(3) . .
N42 C44 N47 108.5(2) . .
C43 N45 C46 113.0(2) . .
C43 N45 C48 122.4(3) . .
C46 N45 C48 123.7(3) . .
N45 C46 N47 114.6(2) . .
N45 C46 C41 102.9(2) . .
N47 C46 C41 102.9(2) . .
N45 C46 H46 111.9 . .
N47 C46 H46 111.9 . .
C41 C46 H46 111.9 . .
C44 N47 C49 122.7(2) . .
C44 N47 C46 112.2(2) . .
C49 N47 C46 124.3(2) . .
N50 C48 N45 113.4(2) . .
N50 C48 H48A 108.9 . .
N45 C48 H48A 108.9 . .
N50 C48 H48B 108.9 . .
N45 C48 H48B 108.9 . .
H48A C48 H48B 107.7 . .
N52 C49 N47 114.7(2) . .
N52 C49 H49A 108.6 . .
N47 C49 H49A 108.6 . .
N52 C49 H49B 108.6 . .
N47 C49 H49B 108.6 . .
H49A C49 H49B 107.6 . .
C53 N50 C51 112.9(2) . .
C53 N50 C48 123.1(3) . .
C51 N50 C48 122.4(3) . .
N50 C51 N52 114.8(2) . .
N50 C51 C56 103.3(2) . .
N52 C51 C56 103.6(2) . .
N50 C51 H51 111.5 . .
N52 C51 H51 111.5 . .
C56 C51 H51 111.5 . .
C54 N52 C49 122.4(2) . .
C54 N52 C51 111.9(2) . .
C49 N52 C51 122.9(2) . .
O53 C53 N50 126.3(3) . .
O53 C53 N55 125.3(3) . .
N50 C53 N55 108.4(3) . .
O54 C54 N57 126.2(3) . .
O54 C54 N52 125.8(3) . .
N57 C54 N52 108.0(2) . .
C53 N55 C58 123.8(2) . .
C53 N55 C56 111.9(2) . .
C58 N55 C56 123.4(2) . .
N57 C56 N55 114.6(2) . .
N57 C56 C51 103.4(2) . .
N55 C56 C51 103.2(2) . .
N57 C56 H56 111.7 . .
N55 C56 H56 111.7 . .
C51 C56 H56 111.7 . .
C54 N57 C59 122.7(2) . .
C54 N57 C56 112.6(2) . .
C59 N57 C56 123.3(2) . .
N55 C58 N60 113.5(2) . .
N55 C58 H58A 108.9 . .
N60 C58 H58A 108.9 . .
N55 C58 H58B 108.9 . .
N60 C58 H58B 108.9 . .
H58A C58 H58B 107.7 . .
N57 C59 N62 113.7(2) . .
N57 C59 H59A 108.8 . .
N62 C59 H59A 108.8 . .
N57 C59 H59B 108.8 . .
N62 C59 H59B 108.8 . .
H59A C59 H59B 107.7 . .
C63 N60 C61 111.9(2) . .
C63 N60 C58 122.2(2) . .
C61 N60 C58 125.9(2) . .
N60 C61 N62 114.6(2) . .
N60 C61 C66 103.2(2) . .
N62 C61 C66 103.3(2) . .
N60 C61 H61 111.7 . .
N62 C61 H61 111.7 . .
C66 C61 H61 111.7 . .
C64 N62 C61 111.4(2) . .
C64 N62 C59 122.0(2) . .
C61 N62 C59 124.1(2) . .
O63 C63 N60 123.5(3) . .
O63 C63 N65 126.3(3) . .
N60 C63 N65 110.2(2) . .
C63 O63 K1 162.4(2) . .
O64 C64 N62 127.2(3) . .
O64 C64 N67 125.0(2) . .
N62 C64 N67 107.8(2) . .
C63 N65 C66 108.6(2) . .
C63 N65 C9 118.7(2) . .
C66 N65 C9 122.3(2) . .
N67 C66 N65 116.7(2) . .
N67 C66 C61 102.1(2) . .
N65 C66 C61 103.2(2) . .
N67 C66 H66 111.4 . .
N65 C66 H66 111.4 . .
C61 C66 H66 111.4 . .
C64 N67 C8 119.9(2) . .
C64 N67 C66 112.1(2) . .
C8 N67 C66 128.0(2) . .
O1A C1A O2A 134.4(7) . .
O1A C1A C2A 112.3(6) . .
O2A C1A C2A 113.4(6) . .
F1A C2A F2A 107.4(6) . .
F1A C2A F3A 101.8(6) . .
F2A C2A F3A 105.5(6) . .
F1A C2A C1A 113.6(6) . .
F2A C2A C1A 121.0(6) . .
F3A C2A C1A 105.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O63 2.2456(18) .
K1 O63 2.2456(18) 7_556
K1 O13 2.2749(18) 7_556
K1 O13 2.2750(18) .
K1 O1W 2.391(3) 7_556
K1 O1W 2.391(3) .
O1W H1W 0.822(10) .
O1W H2W 0.839(10) .
O1 C1 1.433(3) .
O1 C8 1.437(3) .
C1 N12 1.426(3) .
C1 C2 1.498(4) .
C1 H1 1.0000 .
C2 C7 1.378(4) .
C2 C3 1.391(4) .
C3 C4 1.382(4) .
C3 H3 0.9500 .
C4 C5 1.380(4) .
C4 H4 0.9500 .
C5 C6 1.384(4) .
C5 H5 0.9500 .
C6 C7 1.392(4) .
C6 H6 0.9500 .
C7 C8 1.503(4) .
C8 N67 1.440(3) .
C8 H8 1.0000 .
C9 N10 1.467(3) .
C9 N65 1.479(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
N10 C13 1.378(3) .
N10 C11 1.481(3) .
C11 N12 1.444(3) .
C11 C16 1.546(4) .
C11 H11 1.0000 .
N12 C14 1.382(3) .
C13 O13 1.226(3) .
C13 N15 1.350(3) .
C14 O14 1.214(3) .
C14 N17 1.367(3) .
N15 C16 1.438(3) .
N15 C18 1.451(3) .
C16 N17 1.458(3) .
C16 H16 1.0000 .
N17 C19 1.451(3) .
C18 N20 1.448(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 N22 1.444(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
N20 C23 1.368(4) .
N20 C21 1.450(3) .
C21 N22 1.444(3) .
C21 C26 1.545(4) .
C21 H21 1.0000 .
N22 C24 1.364(4) .
C23 O23 1.232(3) .
C23 N25 1.366(4) .
C24 O24 1.222(3) .
C24 N27 1.369(3) .
N25 C26 1.439(4) .
N25 C28 1.451(4) .
C26 N27 1.452(4) .
C26 H26 1.0000 .
N27 C29 1.453(3) .
C28 N30 1.447(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 N32 1.453(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
N30 C33 1.354(4) .
N30 C31 1.447(3) .
C31 N32 1.450(3) .
C31 C36 1.561(4) .
C31 H31 1.0000 .
N32 C34 1.353(4) .
C33 O33 1.230(3) .
C33 N35 1.361(4) .
C34 O34 1.246(3) .
C34 N37 1.355(4) .
N35 C38 1.446(4) .
N35 C36 1.450(4) .
C36 N37 1.454(3) .
C36 H36 1.0000 .
N37 C39 1.444(4) .
C38 N40 1.447(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 N42 1.444(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
N40 C43 1.349(4) .
N40 C41 1.452(4) .
C41 N42 1.447(4) .
C41 C46 1.556(4) .
C41 H41 1.0000 .
N42 C44 1.360(4) .
C43 O43 1.232(4) .
C43 N45 1.368(4) .
C44 O44 1.225(3) .
C44 N47 1.371(4) .
N45 C46 1.435(4) .
N45 C48 1.449(4) .
C46 N47 1.462(3) .
C46 H46 1.0000 .
N47 C49 1.447(4) .
C48 N50 1.445(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 N52 1.439(4) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
N50 C53 1.355(4) .
N50 C51 1.444(4) .
C51 N52 1.452(4) .
C51 C56 1.547(4) .
C51 H51 1.0000 .
N52 C54 1.378(3) .
C53 O53 1.228(3) .
C53 N55 1.374(4) .
C54 O54 1.216(3) .
C54 N57 1.373(4) .
N55 C58 1.433(4) .
N55 C56 1.452(4) .
C56 N57 1.448(3) .
C56 H56 1.0000 .
N57 C59 1.444(3) .
C58 N60 1.441(3) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 N62 1.455(3) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
N60 C63 1.354(3) .
N60 C61 1.438(3) .
C61 N62 1.449(3) .
C61 C66 1.544(4) .
C61 H61 1.0000 .
N62 C64 1.370(3) .
C63 O63 1.223(3) .
C63 N65 1.380(3) .
C64 O64 1.213(3) .
C64 N67 1.380(3) .
N65 C66 1.475(3) .
C66 N67 1.451(3) .
C66 H66 1.0000 .
O1A C1A 1.238(6) .
O2A C1A 1.340(7) .
C1A C2A 1.391(7) .
C2A F1A 1.322(6) .
C2A F2A 1.330(6) .
C2A F3A 1.391(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1W O43 0.822(10) 2.273(10) 3.093(4) 175(4)
O1W H2W O23 0.839(10) 2.454(16) 3.224(4) 153(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C8 O1 C1 N12 -126.4(2) .
C8 O1 C1 C2 -1.5(3) .
N12 C1 C2 C7 121.8(3) .
O1 C1 C2 C7 -0.1(3) .
N12 C1 C2 C3 -57.8(4) .
O1 C1 C2 C3 -179.7(3) .
C7 C2 C3 C4 -1.3(4) .
C1 C2 C3 C4 178.3(3) .
C2 C3 C4 C5 0.1(5) .
C3 C4 C5 C6 1.0(5) .
C4 C5 C6 C7 -0.8(4) .
C3 C2 C7 C6 1.5(4) .
C1 C2 C7 C6 -178.1(2) .
C3 C2 C7 C8 -178.7(2) .
C1 C2 C7 C8 1.6(3) .
C5 C6 C7 C2 -0.5(4) .
C5 C6 C7 C8 179.9(3) .
C1 O1 C8 N67 126.7(2) .
C1 O1 C8 C7 2.4(3) .
C2 C7 C8 O1 -2.5(3) .
C6 C7 C8 O1 177.2(3) .
C2 C7 C8 N67 -124.0(2) .
C6 C7 C8 N67 55.7(4) .
N65 C9 N10 C13 100.5(3) .
N65 C9 N10 C11 -121.2(2) .
C13 N10 C11 N12 -128.0(2) .
C9 N10 C11 N12 90.4(3) .
C13 N10 C11 C16 -16.5(3) .
C9 N10 C11 C16 -158.2(2) .
O1 C1 N12 C14 -82.5(3) .
C2 C1 N12 C14 158.7(2) .
O1 C1 N12 C11 100.3(3) .
C2 C1 N12 C11 -18.5(4) .
N10 C11 N12 C14 101.1(3) .
C16 C11 N12 C14 -10.7(3) .
N10 C11 N12 C1 -81.6(3) .
C16 C11 N12 C1 166.6(3) .
C9 N10 C13 O13 -22.6(4) .
C11 N10 C13 O13 -165.9(3) .
C9 N10 C13 N15 157.4(2) .
C11 N10 C13 N15 14.1(3) .
N15 C13 O13 K1 -172.1(5) .
N10 C13 O13 K1 7.9(8) .
O63 K1 O13 C13 -25.7(6) .
O63 K1 O13 C13 154.3(6) 7_556
O1W K1 O13 C13 56.2(6) 7_556
O1W K1 O13 C13 -123.8(6) .
C1 N12 C14 O14 3.2(4) .
C11 N12 C14 O14 -179.2(3) .
C1 N12 C14 N17 -176.3(2) .
C11 N12 C14 N17 1.3(3) .
O13 C13 N15 C16 174.9(2) .
N10 C13 N15 C16 -5.1(3) .
O13 C13 N15 C18 4.5(4) .
N10 C13 N15 C18 -175.5(2) .
C13 N15 C16 N17 105.7(3) .
C18 N15 C16 N17 -84.1(3) .
C13 N15 C16 C11 -5.5(3) .
C18 N15 C16 C11 164.7(2) .
N12 C11 C16 N15 134.6(2) .
N10 C11 C16 N15 13.0(3) .
N12 C11 C16 N17 15.2(3) .
N10 C11 C16 N17 -106.4(2) .
O14 C14 N17 C19 -8.9(4) .
N12 C14 N17 C19 170.6(2) .
O14 C14 N17 C16 -169.7(3) .
N12 C14 N17 C16 9.8(3) .
N15 C16 N17 C14 -127.4(2) .
C11 C16 N17 C14 -15.9(3) .
N15 C16 N17 C19 72.2(3) .
C11 C16 N17 C19 -176.3(2) .
C13 N15 C18 N20 -98.1(3) .
C16 N15 C18 N20 92.6(3) .
C14 N17 C19 N22 121.6(3) .
C16 N17 C19 N22 -80.0(3) .
N15 C18 N20 C23 113.6(3) .
N15 C18 N20 C21 -79.7(3) .
C23 N20 C21 N22 -120.3(3) .
C18 N20 C21 N22 71.6(3) .
C23 N20 C21 C26 -8.1(3) .
C18 N20 C21 C26 -176.1(2) .
N20 C21 N22 C24 105.8(3) .
C26 C21 N22 C24 -6.0(3) .
N20 C21 N22 C19 -82.7(3) .
C26 C21 N22 C19 165.5(2) .
N17 C19 N22 C24 -97.9(3) .
N17 C19 N22 C21 91.4(3) .
C18 N20 C23 O23 -5.9(5) .
C21 N20 C23 O23 -174.1(3) .
C18 N20 C23 N25 172.8(2) .
C21 N20 C23 N25 4.7(3) .
C21 N22 C24 O24 179.6(3) .
C19 N22 C24 O24 7.8(4) .
C21 N22 C24 N27 0.8(3) .
C19 N22 C24 N27 -170.9(2) .
O23 C23 N25 C26 180.0(3) .
N20 C23 N25 C26 1.3(3) .
O23 C23 N25 C28 5.6(5) .
N20 C23 N25 C28 -173.2(3) .
C23 N25 C26 N27 105.0(3) .
C28 N25 C26 N27 -80.5(3) .
C23 N25 C26 C21 -6.1(3) .
C28 N25 C26 C21 168.3(3) .
N22 C21 C26 N25 128.6(2) .
N20 C21 C26 N25 8.1(3) .
N22 C21 C26 N27 8.4(3) .
N20 C21 C26 N27 -112.1(2) .
O24 C24 N27 C26 -173.4(3) .
N22 C24 N27 C26 5.3(3) .
O24 C24 N27 C29 -8.6(5) .
N22 C24 N27 C29 170.2(2) .
N25 C26 N27 C24 -120.3(3) .
C21 C26 N27 C24 -8.7(3) .
N25 C26 N27 C29 75.0(3) .
C21 C26 N27 C29 -173.4(2) .
C23 N25 C28 N30 -97.8(3) .
C26 N25 C28 N30 88.4(4) .
C24 N27 C29 N32 112.8(3) .
C26 N27 C29 N32 -84.0(3) .
N25 C28 N30 C33 101.1(3) .
N25 C28 N30 C31 -83.3(3) .
C33 N30 C31 N32 -106.9(3) .
C28 N30 C31 N32 77.0(3) .
C33 N30 C31 C36 4.3(3) .
C28 N30 C31 C36 -171.7(2) .
N30 C31 N32 C34 119.1(3) .
C36 C31 N32 C34 7.6(3) .
N30 C31 N32 C29 -83.9(3) .
C36 C31 N32 C29 164.6(2) .
N27 C29 N32 C34 -113.3(3) .
N27 C29 N32 C31 92.1(3) .
C28 N30 C33 O33 -5.5(5) .
C31 N30 C33 O33 178.5(3) .
C28 N30 C33 N35 172.5(2) .
C31 N30 C33 N35 -3.5(3) .
C31 N32 C34 O34 172.3(3) .
C29 N32 C34 O34 15.5(4) .
C31 N32 C34 N37 -8.2(3) .
C29 N32 C34 N37 -165.1(2) .
O33 C33 N35 C38 6.2(5) .
N30 C33 N35 C38 -171.8(2) .
O33 C33 N35 C36 178.9(3) .
N30 C33 N35 C36 0.9(3) .
C33 N35 C36 N37 112.2(3) .
C38 N35 C36 N37 -75.0(3) .
C33 N35 C36 C31 1.7(3) .
C38 N35 C36 C31 174.4(2) .
N30 C31 C36 N35 -3.4(3) .
N32 C31 C36 N35 115.3(2) .
N30 C31 C36 N37 -123.0(2) .
N32 C31 C36 N37 -4.2(3) .
O34 C34 N37 C39 -3.0(4) .
N32 C34 N37 C39 177.6(2) .
O34 C34 N37 C36 -175.4(3) .
N32 C34 N37 C36 5.1(3) .
N35 C36 N37 C34 -110.4(3) .
C31 C36 N37 C34 -0.3(3) .
N35 C36 N37 C39 77.1(3) .
C31 C36 N37 C39 -172.7(2) .
C33 N35 C38 N40 -101.8(3) .
C36 N35 C38 N40 86.2(3) .
C34 N37 C39 N42 99.6(3) .
C36 N37 C39 N42 -88.9(3) .
N35 C38 N40 C43 99.4(3) .
N35 C38 N40 C41 -89.2(3) .
C43 N40 C41 N42 -110.1(3) .
C38 N40 C41 N42 77.8(3) .
C43 N40 C41 C46 1.6(3) .
C38 N40 C41 C46 -170.5(2) .
N37 C39 N42 C44 -103.1(3) .
N37 C39 N42 C41 86.5(3) .
N40 C41 N42 C44 113.9(3) .
C46 C41 N42 C44 2.4(3) .
N40 C41 N42 C39 -74.8(3) .
C46 C41 N42 C39 173.7(3) .
C38 N40 C43 O43 -8.5(5) .
C41 N40 C43 O43 179.2(3) .
C38 N40 C43 N45 171.0(3) .
C41 N40 C43 N45 -1.3(3) .
C39 N42 C44 O44 5.0(5) .
C41 N42 C44 O44 176.2(3) .
C39 N42 C44 N47 -174.4(3) .
C41 N42 C44 N47 -3.1(3) .
O43 C43 N45 C46 179.8(3) .
N40 C43 N45 C46 0.3(3) .
O43 C43 N45 C48 10.2(5) .
N40 C43 N45 C48 -169.4(3) .
C43 N45 C46 N47 111.5(3) .
C48 N45 C46 N47 -79.0(4) .
C43 N45 C46 C41 0.7(3) .
C48 N45 C46 C41 170.2(2) .
N42 C41 C46 N45 118.5(2) .
N40 C41 C46 N45 -1.3(3) .
N42 C41 C46 N47 -0.9(3) .
N40 C41 C46 N47 -120.7(2) .
O44 C44 N47 C49 -7.0(5) .
N42 C44 N47 C49 172.4(3) .
O44 C44 N47 C46 -176.9(3) .
N42 C44 N47 C46 2.5(3) .
N45 C46 N47 C44 -111.8(3) .
C41 C46 N47 C44 -0.9(3) .
N45 C46 N47 C49 78.5(4) .
C41 C46 N47 C49 -170.6(3) .
C43 N45 C48 N50 -105.5(3) .
C46 N45 C48 N50 85.9(4) .
C44 N47 C49 N52 107.1(3) .
C46 N47 C49 N52 -84.2(3) .
N45 C48 N50 C53 108.1(3) .
N45 C48 N50 C51 -87.0(4) .
C53 N50 C51 N52 -111.5(3) .
C48 N50 C51 N52 82.2(3) .
C53 N50 C51 C56 0.6(3) .
C48 N50 C51 C56 -165.7(3) .
N47 C49 N52 C54 -116.8(3) .
N47 C49 N52 C51 83.7(3) .
N50 C51 N52 C54 118.6(3) .
C56 C51 N52 C54 6.7(3) .
N50 C51 N52 C49 -79.9(3) .
C56 C51 N52 C49 168.2(2) .
C51 N50 C53 O53 -175.8(3) .
C48 N50 C53 O53 -9.6(5) .
C51 N50 C53 N55 2.9(3) .
C48 N50 C53 N55 169.1(3) .
C49 N52 C54 O54 10.9(4) .
C51 N52 C54 O54 172.4(3) .
C49 N52 C54 N57 -169.1(2) .
C51 N52 C54 N57 -7.5(3) .
O53 C53 N55 C58 3.7(5) .
N50 C53 N55 C58 -175.0(2) .
O53 C53 N55 C56 173.2(3) .
N50 C53 N55 C56 -5.5(3) .
C53 N55 C56 N57 117.3(3) .
C58 N55 C56 N57 -73.2(3) .
C53 N55 C56 C51 5.7(3) .
C58 N55 C56 C51 175.2(2) .
N50 C51 C56 N57 -123.3(2) .
N52 C51 C56 N57 -3.3(3) .
N50 C51 C56 N55 -3.6(3) .
N52 C51 C56 N55 116.4(2) .
O54 C54 N57 C59 -8.4(4) .
N52 C54 N57 C59 171.6(2) .
O54 C54 N57 C56 -174.8(3) .
N52 C54 N57 C56 5.2(3) .
N55 C56 N57 C54 -112.5(3) .
C51 C56 N57 C54 -1.0(3) .
N55 C56 N57 C59 81.2(3) .
C51 C56 N57 C59 -167.3(2) .
C53 N55 C58 N60 -109.0(3) .
C56 N55 C58 N60 82.7(3) .
C54 N57 C59 N62 102.8(3) .
C56 N57 C59 N62 -92.2(3) .
N55 C58 N60 C63 89.3(3) .
N55 C58 N60 C61 -91.9(3) .
C63 N60 C61 N62 -101.9(3) .
C58 N60 C61 N62 79.2(3) .
C63 N60 C61 C66 9.6(3) .
C58 N60 C61 C66 -169.3(2) .
N60 C61 N62 C64 128.0(2) .
C66 C61 N62 C64 16.5(3) .
N60 C61 N62 C59 -69.8(3) .
C66 C61 N62 C59 178.8(2) .
N57 C59 N62 C64 -117.0(3) .
N57 C59 N62 C61 82.6(3) .
C61 N60 C63 O63 -177.2(3) .
C58 N60 C63 O63 1.8(4) .
C61 N60 C63 N65 1.1(3) .
C58 N60 C63 N65 -179.9(2) .
N65 C63 O63 K1 1.3(9) .
O13 K1 O63 C63 -161.5(7) 7_556
O13 K1 O63 C63 18.5(7) .
O1W K1 O63 C63 -73.1(7) 7_556
O1W K1 O63 C63 106.9(7) .
C61 N62 C64 O64 169.4(2) .
C59 N62 C64 O64 6.8(4) .
C61 N62 C64 N67 -8.3(3) .
C59 N62 C64 N67 -171.0(2) .
O63 C63 N65 C66 166.1(3) .
N60 C63 N65 C66 -12.1(3) .
O63 C63 N65 C9 20.2(4) .
N60 C63 N65 C9 -158.1(2) .
N10 C9 N65 C63 -100.9(3) .
N10 C9 N65 C66 118.0(2) .
C63 N65 C66 N67 128.2(2) .
C9 N65 C66 N67 -87.4(3) .
C63 N65 C66 C61 17.2(3) .
C9 N65 C66 C61 161.6(2) .
N60 C61 C66 N67 -137.2(2) .
N62 C61 C66 N67 -17.6(2) .
N60 C61 C66 N65 -15.7(3) .
N62 C61 C66 N65 103.9(2) .
O64 C64 N67 C8 -2.5(4) .
N62 C64 N67 C8 175.3(2) .
O64 C64 N67 C66 177.7(2) .
N62 C64 N67 C66 -4.5(3) .
O1 C8 N67 C64 78.2(3) .
C7 C8 N67 C64 -163.7(2) .
O1 C8 N67 C66 -102.1(3) .
C7 C8 N67 C66 16.0(4) .
N65 C66 N67 C64 -97.5(3) .
C61 C66 N67 C64 14.1(3) .
N65 C66 N67 C8 82.7(3) .
C61 C66 N67 C8 -165.6(2) .
O1A C1A C2A F1A 21.4(6) .
O2A C1A C2A F1A -158.7(6) .
O1A C1A C2A F2A 151.4(7) .
O2A C1A C2A F2A -28.7(8) .
O1A C1A C2A F3A -89.3(6) .
O2A C1A C2A F3A 90.6(6) .
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 0.045 0.062 -0.002 5740 2721 'CF3COO-, CF3COOH & H2O'
