#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/88/7218850.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_7218850
loop_
_publ_author_name
'Chakraborty, Sourav'
'Dutta, Ranjan'
'Wong, Bryan M.'
'Ghosh, Pradyut'
_publ_section_title
;
 Anion directed conformational diversities of an arene based hexa-amide
 receptor and recognition of the [F4(H2O)6]4−cluster
;
_journal_issue                   107
_journal_name_full               'RSC Adv.'
_journal_page_first              62689
_journal_paper_doi               10.1039/C4RA10795K
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C96 H120 F18 N8 O10'
_chemical_formula_weight         1888.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.574(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.026(3)
_cell_length_b                   25.015(5)
_cell_length_c                   16.358(4)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.26
_cell_volume                     5325(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 3.2'
_computing_publication_material  'ORTEP 3V.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.9733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The unit cell contains one water and one dioxane molecule which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1034P)²+13.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2382
_reflns_number_gt                7928
_reflns_number_total             9393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10795k2.cif
_cod_data_source_block           CCDC944132
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7218850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.2137(2) 0.49424(10) 0.01861(17) 0.0387(6) Uani 1 1 d .
O2 O 0.26853(17) 0.43493(9) -0.07032(15) 0.0307(5) Uani 1 1 d .
C1 C 0.2529(2) 0.45083(13) 0.0011(2) 0.0284(7) Uani 1 1 d .
C2 C 0.2838(3) 0.41389(17) 0.0716(3) 0.0461(10) Uani 1 1 d .
H2A H 0.3270 0.4329 0.1107 0.069 Uiso 1 1 calc R
H2B H 0.3205 0.3838 0.0512 0.069 Uiso 1 1 calc R
H2C H 0.2233 0.4016 0.0973 0.069 Uiso 1 1 calc R
F6 F 0.09320(18) 0.65783(10) 0.85607(14) 0.0481(6) Uani 1 1 d .
F7 F 0.59238(18) 0.71818(11) 1.13005(16) 0.0546(7) Uani 1 1 d .
F4 F 0.0638(2) 0.73290(10) 0.91325(18) 0.0599(7) Uani 1 1 d .
F5 F -0.06145(19) 0.68261(13) 0.87429(18) 0.0700(9) Uani 1 1 d .
F2 F 0.2379(3) 0.50275(12) 0.61362(16) 0.0680(8) Uani 1 1 d .
F8 F 0.7339(2) 0.70326(18) 1.07798(17) 0.0921(12) Uani 1 1 d .
F1 F 0.1707(3) 0.57784(13) 0.57998(18) 0.0775(9) Uani 1 1 d .
F3 F 0.0923(3) 0.50532(17) 0.5494(2) 0.1067(14) Uani 1 1 d .
F9 F 0.7139(4) 0.77127(13) 1.1533(3) 0.1083(15) Uani 1 1 d .
O3 O 0.4956(2) 0.63586(10) 1.26557(15) 0.0370(6) Uani 1 1 d .
O4 O 0.26321(18) 0.68490(9) 0.97114(17) 0.0358(6) Uani 1 1 d .
O5 O 0.3036(2) 0.58099(11) 0.72910(17) 0.0454(7) Uani 1 1 d .
N2 N 0.28572(19) 0.59554(10) 0.98240(17) 0.0252(6) Uani 1 1 d .
H2 H 0.2591 0.5654 0.9951 0.030 Uiso 1 1 calc R
N3 N 0.3200(2) 0.51336(12) 0.81963(17) 0.0296(6) Uani 1 1 d .
H3 H 0.2888 0.4896 0.8472 0.036 Uiso 1 1 calc R
N1 N 0.5621(2) 0.60324(11) 1.15115(18) 0.0300(6) Uani 1 1 d .
H1 H 0.6152 0.5995 1.1222 0.036 Uiso 1 1 calc R
N4 N 0.2951(2) 0.73521(12) 0.70540(18) 0.0326(7) Uani 1 1 d .
C3 C 0.4476(2) 0.54675(12) 0.97734(18) 0.0205(6) Uani 1 1 d .
C4 C 0.4805(2) 0.53849(13) 1.05880(19) 0.0221(6) Uani 1 1 d .
C40 C 0.3901(2) 0.59731(13) 0.9538(2) 0.0255(7) Uani 1 1 d .
H40A H 0.4259 0.6279 0.9777 0.031 Uiso 1 1 calc R
H40B H 0.3877 0.6014 0.8948 0.031 Uiso 1 1 calc R
C14 C 0.4675(2) 0.50839(13) 0.91833(18) 0.0211(6) Uani 1 1 d .
C41 C 0.2310(2) 0.64044(13) 0.9891(2) 0.0257(7) Uani 1 1 d .
C5 C 0.4627(2) 0.58108(15) 1.1226(2) 0.0309(8) Uani 1 1 d .
H5A H 0.4195 0.6092 1.0990 0.037 Uiso 1 1 calc R
H5B H 0.4280 0.5656 1.1682 0.037 Uiso 1 1 calc R
C6 C 0.5694(3) 0.62895(13) 1.2218(2) 0.0275(7) Uani 1 1 d .
C42 C 0.1284(2) 0.63342(12) 1.0259(2) 0.0263(7) Uani 1 1 d .
C15 C 0.4312(3) 0.51773(15) 0.83014(19) 0.0288(7) Uani 1 1 d .
H15A H 0.4525 0.5531 0.8132 0.035 Uiso 1 1 calc R
H15B H 0.4631 0.4917 0.7954 0.035 Uiso 1 1 calc R
C46 C -0.0540(3) 0.64939(16) 1.0314(3) 0.0400(9) Uani 1 1 d .
H46 H -0.1147 0.6631 1.0078 0.048 Uiso 1 1 calc R
C12 C 0.7298(3) 0.68923(15) 1.2186(2) 0.0362(8) Uani 1 1 d .
C7 C 0.6748(3) 0.64742(14) 1.2517(2) 0.0320(8) Uani 1 1 d .
C32 C 0.2756(3) 0.79400(14) 0.7235(2) 0.0348(8) Uani 1 1 d .
H32A H 0.3416 0.8116 0.7319 0.042 Uiso 1 1 calc R
H32B H 0.2416 0.8099 0.6754 0.042 Uiso 1 1 calc R
C47 C 0.0370(3) 0.65465(13) 0.9907(2) 0.0313(8) Uani 1 1 d .
C43 C 0.1251(3) 0.60705(14) 1.1002(2) 0.0309(7) Uani 1 1 d .
H43 H 0.1845 0.5917 1.1233 0.037 Uiso 1 1 calc R
C36 C 0.1949(3) 0.70441(16) 0.6989(2) 0.0387(9) Uani 1 1 d .
H36A H 0.1600 0.7093 0.7495 0.046 Uiso 1 1 calc R
H36B H 0.2111 0.6667 0.6945 0.046 Uiso 1 1 calc R
C28 C 0.3586(3) 0.70909(15) 0.7749(2) 0.0353(8) Uani 1 1 d .
H28A H 0.3658 0.6714 0.7627 0.042 Uiso 1 1 calc R
H28B H 0.3213 0.7120 0.8247 0.042 Uiso 1 1 calc R
C24 C 0.3492(3) 0.73382(15) 0.6257(2) 0.0355(8) Uani 1 1 d .
H24A H 0.3049 0.7505 0.5838 0.043 Uiso 1 1 calc R
H24B H 0.4109 0.7554 0.6319 0.043 Uiso 1 1 calc R
C18 C 0.0964(3) 0.53263(15) 0.8351(3) 0.0432(10) Uani 1 1 d .
H18 H 0.1321 0.5333 0.8856 0.052 Uiso 1 1 calc R
C44 C 0.0332(3) 0.60337(15) 1.1407(2) 0.0376(8) Uani 1 1 d .
H44 H 0.0322 0.5867 1.1914 0.045 Uiso 1 1 calc R
C16 C 0.2649(3) 0.54485(14) 0.7690(2) 0.0330(8) Uani 1 1 d .
C33 C 0.2125(3) 0.80576(17) 0.7958(3) 0.0447(9) Uani 1 1 d .
H33A H 0.2362 0.7839 0.8418 0.054 Uiso 1 1 calc R
H33B H 0.1411 0.7969 0.7827 0.054 Uiso 1 1 calc R
C34 C 0.2212(3) 0.86470(17) 0.8187(3) 0.0475(10) Uani 1 1 d .
H34A H 0.2920 0.8727 0.8353 0.057 Uiso 1 1 calc R
H34B H 0.2029 0.8863 0.7710 0.057 Uiso 1 1 calc R
C29 C 0.4654(3) 0.73284(17) 0.7905(3) 0.0463(10) Uani 1 1 d .
H29A H 0.5051 0.7284 0.7422 0.056 Uiso 1 1 calc R
H29B H 0.4596 0.7708 0.8013 0.056 Uiso 1 1 calc R
C45 C -0.0553(3) 0.62438(15) 1.1057(2) 0.0379(9) Uani 1 1 d .
H45 H -0.1165 0.6216 1.1325 0.045 Uiso 1 1 calc R
C8 C 0.7161(3) 0.62119(17) 1.3208(3) 0.0499(11) Uani 1 1 d .
H8 H 0.6797 0.5934 1.3437 0.060 Uiso 1 1 calc R
C17 C 0.1502(3) 0.53528(14) 0.7642(3) 0.0392(9) Uani 1 1 d .
C30 C 0.5208(3) 0.70569(15) 0.8631(2) 0.0399(9) Uani 1 1 d .
H30A H 0.4798 0.7091 0.9109 0.048 Uiso 1 1 calc R
H30B H 0.5286 0.6679 0.8515 0.048 Uiso 1 1 calc R
C25 C 0.3788(3) 0.67939(17) 0.5956(2) 0.0454(10) Uani 1 1 d .
H25A H 0.3190 0.6563 0.5926 0.054 Uiso 1 1 calc R
H25B H 0.4296 0.6636 0.6336 0.054 Uiso 1 1 calc R
C22 C 0.0957(3) 0.53060(16) 0.6883(3) 0.0478(11) Uani 1 1 d .
C37 C 0.1207(3) 0.71900(16) 0.6285(2) 0.0397(9) Uani 1 1 d .
H37A H 0.1505 0.7105 0.5768 0.048 Uiso 1 1 calc R
H37B H 0.1061 0.7570 0.6294 0.048 Uiso 1 1 calc R
C38 C 0.0214(3) 0.68711(18) 0.6374(3) 0.0488(10) Uani 1 1 d .
H38A H 0.0385 0.6498 0.6467 0.059 Uiso 1 1 calc R
H38B H -0.0133 0.7000 0.6848 0.059 Uiso 1 1 calc R
C48 C 0.0338(3) 0.68149(17) 0.9097(3) 0.0439(10) Uani 1 1 d .
C10 C 0.8633(4) 0.6779(2) 1.3234(3) 0.0609(13) Uani 1 1 d .
H10 H 0.9261 0.6884 1.3474 0.073 Uiso 1 1 calc R
C11 C 0.8238(3) 0.70406(18) 1.2561(3) 0.0500(11) Uani 1 1 d .
H11 H 0.8603 0.7324 1.2347 0.060 Uiso 1 1 calc R
C21 C -0.0108(4) 0.5260(2) 0.6868(4) 0.0718(18) Uani 1 1 d .
H21 H -0.0472 0.5229 0.6369 0.086 Uiso 1 1 calc R
C20 C -0.0626(4) 0.5261(2) 0.7575(4) 0.0729(18) Uani 1 1 d .
H20 H -0.1339 0.5242 0.7553 0.088 Uiso 1 1 calc R
C13 C 0.6927(3) 0.71954(17) 1.1461(3) 0.0427(9) Uani 1 1 d .
C31 C 0.6255(4) 0.7301(2) 0.8813(3) 0.0609(14) Uani 1 1 d .
H31A H 0.6702 0.7211 0.8383 0.091 Uiso 1 1 calc R
H31B H 0.6537 0.7163 0.9323 0.091 Uiso 1 1 calc R
H31C H 0.6191 0.7682 0.8849 0.091 Uiso 1 1 calc R
C26 C 0.4227(4) 0.6843(2) 0.5120(3) 0.0539(11) Uani 1 1 d .
H26A H 0.3724 0.7016 0.4753 0.065 Uiso 1 1 calc R
H26B H 0.4831 0.7069 0.5160 0.065 Uiso 1 1 calc R
C9 C 0.8103(4) 0.6361(2) 1.3557(3) 0.0653(14) Uani 1 1 d .
H9 H 0.8379 0.6178 1.4010 0.078 Uiso 1 1 calc R
C19 C -0.0097(3) 0.52894(17) 0.8321(4) 0.0572(13) Uani 1 1 d .
H19 H -0.0450 0.5284 0.8802 0.069 Uiso 1 1 calc R
C23 C 0.1497(4) 0.5292(2) 0.6093(3) 0.0646(14) Uani 1 1 d .
C39 C -0.0508(4) 0.6917(2) 0.5623(3) 0.0646(14) Uani 1 1 d .
H39A H -0.0650 0.7287 0.5511 0.097 Uiso 1 1 calc R
H39B H -0.1138 0.6733 0.5720 0.097 Uiso 1 1 calc R
H39C H -0.0192 0.6759 0.5162 0.097 Uiso 1 1 calc R
C35 C 0.1526(4) 0.8798(2) 0.8875(3) 0.0684(14) Uani 1 1 d .
H35A H 0.0820 0.8747 0.8698 0.103 Uiso 1 1 calc R
H35B H 0.1637 0.9166 0.9019 0.103 Uiso 1 1 calc R
H35C H 0.1686 0.8576 0.9342 0.103 Uiso 1 1 calc R
C27 C 0.4514(5) 0.6317(2) 0.4761(3) 0.0738(16) Uani 1 1 d .
H27A H 0.5087 0.6169 0.5073 0.111 Uiso 1 1 calc R
H27B H 0.4698 0.6368 0.4205 0.111 Uiso 1 1 calc R
H27C H 0.3940 0.6077 0.4776 0.111 Uiso 1 1 calc R
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'
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
O1 C1 O2 125.2(3) . .
O1 C1 C2 117.2(3) . .
O2 C1 C2 117.6(3) . .
C41 N2 C40 120.6(3) . .
C16 N3 C15 122.4(3) . .
C6 N1 C5 119.4(3) . .
C24 N4 C36 111.2(3) . .
C24 N4 C28 112.0(3) . .
C36 N4 C28 105.8(3) . .
C24 N4 C32 106.1(3) . .
C36 N4 C32 110.8(3) . .
C28 N4 C32 111.0(3) . .
C14 C3 C4 120.0(3) . .
C14 C3 C40 120.4(3) . .
C4 C3 C40 119.6(3) . .
C3 C4 C14 120.3(3) . 3_667
C3 C4 C5 120.2(3) . .
C14 C4 C5 119.5(3) 3_667 .
N2 C40 C3 110.6(3) . .
C3 C14 C4 119.7(3) . 3_667
C3 C14 C15 119.6(3) . .
C4 C14 C15 120.7(3) 3_667 .
O4 C41 N2 123.5(3) . .
O4 C41 C42 121.4(3) . .
N2 C41 C42 115.0(3) . .
N1 C5 C4 108.9(2) . .
O3 C6 N1 123.2(3) . .
O3 C6 C7 119.3(3) . .
N1 C6 C7 117.4(3) . .
C43 C42 C47 118.7(3) . .
C43 C42 C41 118.1(3) . .
C47 C42 C41 123.2(3) . .
N3 C15 C14 111.5(3) . .
C45 C46 C47 120.9(3) . .
C7 C12 C11 119.1(4) . .
C7 C12 C13 123.0(3) . .
C11 C12 C13 117.9(4) . .
C12 C7 C8 118.9(3) . .
C12 C7 C6 125.5(3) . .
C8 C7 C6 115.5(3) . .
C33 C32 N4 116.4(3) . .
C46 C47 C42 119.6(3) . .
C46 C47 C48 118.7(3) . .
C42 C47 C48 121.7(3) . .
C42 C43 C44 120.6(3) . .
N4 C36 C37 116.7(3) . .
N4 C28 C29 114.8(3) . .
C25 C24 N4 116.1(3) . .
C17 C18 C19 121.1(4) . .
C45 C44 C43 120.0(4) . .
O5 C16 N3 122.7(3) . .
O5 C16 C17 121.0(3) . .
N3 C16 C17 116.3(3) . .
C32 C33 C34 110.3(3) . .
C35 C34 C33 112.6(4) . .
C30 C29 C28 110.8(3) . .
C46 C45 C44 120.2(4) . .
C9 C8 C7 120.7(5) . .
C18 C17 C22 118.7(4) . .
C18 C17 C16 120.1(3) . .
C22 C17 C16 121.2(4) . .
C31 C30 C29 111.4(3) . .
C24 C25 C26 109.6(3) . .
C21 C22 C17 119.0(5) . .
C21 C22 C23 119.3(4) . .
C17 C22 C23 121.6(4) . .
C36 C37 C38 108.3(3) . .
C39 C38 C37 112.2(4) . .
F6 C48 F4 106.1(3) . .
F6 C48 F5 106.1(4) . .
F4 C48 F5 105.0(3) . .
F6 C48 C47 113.1(3) . .
F4 C48 C47 113.4(4) . .
F5 C48 C47 112.4(3) . .
C11 C10 C9 120.0(4) . .
C10 C11 C12 121.3(5) . .
C20 C21 C22 121.1(5) . .
C21 C20 C19 120.3(5) . .
F7 C13 F8 105.0(3) . .
F7 C13 F9 104.0(4) . .
F8 C13 F9 106.5(4) . .
F7 C13 C12 115.7(3) . .
F8 C13 C12 112.9(3) . .
F9 C13 C12 111.8(4) . .
C27 C26 C25 113.3(4) . .
C10 C9 C8 120.0(4) . .
C20 C19 C18 119.6(5) . .
F2 C23 F1 106.3(5) . .
F2 C23 F3 105.6(5) . .
F1 C23 F3 104.9(4) . .
F2 C23 C22 113.9(4) . .
F1 C23 C22 113.5(4) . .
F3 C23 C22 111.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.239(4) .
O2 C1 1.260(4) .
C1 C2 1.517(5) .
F6 C48 1.334(5) .
F7 C13 1.322(5) .
F4 C48 1.345(5) .
F5 C48 1.346(5) .
F2 C23 1.325(6) .
F8 C13 1.323(5) .
F1 C23 1.341(6) .
F3 C23 1.345(5) .
F9 C13 1.327(5) .
O3 C6 1.236(4) .
O4 C41 1.229(4) .
O5 C16 1.235(5) .
N2 C41 1.337(4) .
N2 C40 1.458(4) .
N3 C16 1.330(4) .
N3 C15 1.455(4) .
N1 C6 1.322(4) .
N1 C5 1.466(4) .
N4 C24 1.510(5) .
N4 C36 1.514(5) .
N4 C28 1.523(4) .
N4 C32 1.523(5) .
C3 C14 1.393(4) .
C3 C4 1.397(4) .
C3 C40 1.511(4) .
C4 C14 1.397(4) 3_667
C4 C5 1.516(4) .
C14 C4 1.397(4) 3_667
C14 C15 1.516(4) .
C41 C42 1.501(5) .
C6 C7 1.509(5) .
C42 C43 1.385(5) .
C42 C47 1.404(5) .
C46 C45 1.367(6) .
C46 C47 1.391(5) .
C12 C7 1.391(6) .
C12 C11 1.395(6) .
C12 C13 1.470(6) .
C7 C8 1.395(5) .
C32 C33 1.500(6) .
C47 C48 1.485(6) .
C43 C44 1.396(5) .
C36 C37 1.516(5) .
C28 C29 1.524(5) .
C24 C25 1.504(6) .
C18 C17 1.383(6) .
C18 C19 1.383(6) .
C44 C45 1.369(6) .
C16 C17 1.511(5) .
C33 C34 1.525(6) .
C34 C35 1.515(7) .
C29 C30 1.522(5) .
C8 C9 1.381(6) .
C17 C22 1.408(5) .
C30 C31 1.511(6) .
C25 C26 1.512(6) .
C22 C21 1.390(7) .
C22 C23 1.498(8) .
C37 C38 1.531(5) .
C38 C39 1.518(6) .
C10 C11 1.361(7) .
C10 C9 1.372(8) .
C21 C20 1.365(9) .
C20 C19 1.375(8) .
C26 C27 1.493(7) .
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 0.500 0.500 0.500 377 100 ' '
2 0.500 0.000 1.000 377 100 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139199527
