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#$Date: 2025-08-18 16:30:32 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/62/1506268.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_1506268
loop_
_publ_author_name
'Salorinne, Kirsi'
'Nissinen, Maija'
_publ_section_title
;
 Novel tetramethoxy resorcinarene bis-crown ethers.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              5473
_journal_page_last               5476
_journal_paper_doi               10.1021/ol062138d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C62 H88 F6 Na O16 P'
_chemical_formula_weight         1257.28
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.3940(10)
_cell_length_b                   15.5590(10)
_cell_length_c                   24.9510(10)
_cell_measurement_temperature    173(2)
_cell_volume                     12721.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11068
_diffrn_reflns_theta_full        66.86
_diffrn_reflns_theta_max         66.86
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_correction_T_min  0.8006
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         11068
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+40.6207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                8044
_reflns_number_total             11068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol062138dsi20060830_015533.cif
_cod_data_source_block           BC5NaPF6
_cod_original_cell_volume        12721.0(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1506268
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
C1 C 0.09730(9) 0.18952(19) 0.10590(12) 0.0264(7) Uani 1 1 d . . .
C2 C 0.07908(10) 0.1307(2) 0.13567(13) 0.0292(7) Uani 1 1 d . . .
H2 H 0.0502 0.1247 0.1269 0.035 Uiso 1 1 calc R . .
C3 C 0.10058(10) 0.0800(2) 0.17755(12) 0.0283(7) Uani 1 1 d . . .
C4 C 0.14239(10) 0.0933(2) 0.19123(13) 0.0308(7) Uani 1 1 d . . .
C5 C 0.16212(10) 0.1503(2) 0.16269(13) 0.0317(7) Uani 1 1 d . . .
H5 H 0.1908 0.1577 0.1725 0.038 Uiso 1 1 calc R . .
C6 C 0.13974(10) 0.1968(2) 0.11962(13) 0.0297(7) Uani 1 1 d . . .
C7 C 0.08067(10) 0.0134(2) 0.20834(13) 0.0313(7) Uani 1 1 d . . .
H7 H 0.1001 -0.0362 0.2148 0.038 Uiso 1 1 calc R . .
C8 C 0.07592(9) 0.0444(2) 0.26463(13) 0.0283(7) Uani 1 1 d . . .
C9 C 0.07568(9) 0.1311(2) 0.27776(13) 0.0293(7) Uani 1 1 d . . .
H9 H 0.0775 0.1720 0.2501 0.035 Uiso 1 1 calc R . .
C10 C 0.07287(9) 0.1612(2) 0.32963(13) 0.0276(7) Uani 1 1 d . . .
C11 C 0.06973(10) 0.0995(2) 0.36907(13) 0.0303(7) Uani 1 1 d . . .
C12 C 0.06953(10) 0.0124(2) 0.35769(13) 0.0307(7) Uani 1 1 d . . .
H12 H 0.0674 -0.0286 0.3852 0.037 Uiso 1 1 calc R . .
C13 C 0.07244(10) -0.0142(2) 0.30555(13) 0.0306(7) Uani 1 1 d . . .
C14 C 0.07433(9) 0.2560(2) 0.34416(13) 0.0277(7) Uani 1 1 d . . .
H14 H 0.0895 0.2600 0.3827 0.033 Uiso 1 1 calc R . .
C15 C 0.09895(9) 0.30796(19) 0.31002(12) 0.0261(7) Uani 1 1 d . . .
C16 C 0.08222(10) 0.3698(2) 0.27188(12) 0.0275(7) Uani 1 1 d . . .
H16 H 0.0537 0.3799 0.2664 0.033 Uiso 1 1 calc R . .
C17 C 0.10510(9) 0.41790(19) 0.24123(12) 0.0273(7) Uani 1 1 d . . .
C18 C 0.14659(10) 0.4003(2) 0.24880(13) 0.0304(7) Uani 1 1 d . . .
C19 C 0.16476(10) 0.3392(2) 0.28670(14) 0.0322(7) Uani 1 1 d . . .
H19 H 0.1932 0.3282 0.2915 0.039 Uiso 1 1 calc R . .
C20 C 0.14106(10) 0.2947(2) 0.31734(13) 0.0293(7) Uani 1 1 d . . .
C21 C 0.08655(9) 0.4869(2) 0.20083(13) 0.0291(7) Uani 1 1 d . . .
H21 H 0.1077 0.5328 0.2028 0.035 Uiso 1 1 calc R . .
C22 C 0.07791(9) 0.4552(2) 0.14158(13) 0.0274(7) Uani 1 1 d . . .
C23 C 0.07817(9) 0.3683(2) 0.12795(13) 0.0276(7) Uani 1 1 d . . .
H23 H 0.0834 0.3275 0.1568 0.033 Uiso 1 1 calc R . .
C24 C 0.07113(9) 0.3380(2) 0.07438(13) 0.0288(7) Uani 1 1 d . . .
C25 C 0.06323(10) 0.3998(2) 0.03306(13) 0.0306(7) Uani 1 1 d . . .
C26 C 0.06286(10) 0.4868(2) 0.04450(13) 0.0317(7) Uani 1 1 d . . .
H26 H 0.0572 0.5276 0.0157 0.038 Uiso 1 1 calc R . .
C27 C 0.07084(10) 0.5138(2) 0.09862(14) 0.0313(7) Uani 1 1 d . . .
C28 C 0.07354(9) 0.2434(2) 0.05955(13) 0.0290(7) Uani 1 1 d . . .
H28 H 0.0897 0.2414 0.0297 0.035 Uiso 1 1 calc R . .
C29 C 0.04049(12) -0.0229(2) 0.17619(14) 0.0438(9) Uani 1 1 d . . .
H29A H 0.0275 -0.0585 0.2009 0.053 Uiso 1 1 calc R . .
H29B H 0.0218 0.0254 0.1631 0.053 Uiso 1 1 calc R . .
C30 C 0.04626(17) -0.0770(3) 0.12761(17) 0.0712(15) Uani 1 1 d . . .
H30A H 0.0590 -0.0421 0.1028 0.107 Uiso 1 1 calc R . .
H30B H 0.0197 -0.0977 0.1082 0.107 Uiso 1 1 calc R . .
H30C H 0.0638 -0.1263 0.1404 0.107 Uiso 1 1 calc R . .
C31 C 0.03136(10) 0.2915(2) 0.34431(14) 0.0313(7) Uani 1 1 d . . .
H31A H 0.0171 0.3009 0.3061 0.038 Uiso 1 1 calc R . .
H31B H 0.0157 0.2483 0.3608 0.038 Uiso 1 1 calc R . .
C32 C 0.03216(11) 0.3751(2) 0.37562(15) 0.0379(8) Uani 1 1 d . . .
H32A H 0.0459 0.3661 0.4136 0.057 Uiso 1 1 calc R . .
H32B H 0.0042 0.3947 0.3747 0.057 Uiso 1 1 calc R . .
H32C H 0.0470 0.4187 0.3588 0.057 Uiso 1 1 calc R . .
C33 C 0.04868(10) 0.5307(2) 0.21593(13) 0.0320(7) Uani 1 1 d . . .
H33A H 0.0361 0.5692 0.1858 0.038 Uiso 1 1 calc R . .
H33B H 0.0283 0.4862 0.2202 0.038 Uiso 1 1 calc R . .
C34 C 0.05923(12) 0.5826(2) 0.26861(15) 0.0438(9) Uani 1 1 d . . .
H34A H 0.0698 0.5441 0.2991 0.066 Uiso 1 1 calc R . .
H34B H 0.0347 0.6116 0.2755 0.066 Uiso 1 1 calc R . .
H34C H 0.0800 0.6256 0.2650 0.066 Uiso 1 1 calc R . .
C35 C 0.03142(10) 0.2071(2) 0.03466(13) 0.0317(7) Uani 1 1 d . . .
H35A H 0.0158 0.1972 0.0641 0.038 Uiso 1 1 calc R . .
H35B H 0.0163 0.2497 0.0090 0.038 Uiso 1 1 calc R . .
C36 C 0.03458(12) 0.1228(2) 0.00431(15) 0.0422(9) Uani 1 1 d . . .
H36A H 0.0492 0.1328 -0.0256 0.063 Uiso 1 1 calc R . .
H36B H 0.0071 0.1012 -0.0106 0.063 Uiso 1 1 calc R . .
H36C H 0.0494 0.0804 0.0296 0.063 Uiso 1 1 calc R . .
C37 C 0.20507(12) 0.0563(4) 0.24944(18) 0.0702(15) Uani 1 1 d . . .
H37A H 0.2180 0.0361 0.2197 0.105 Uiso 1 1 calc R . .
H37B H 0.2154 0.0229 0.2825 0.105 Uiso 1 1 calc R . .
H37C H 0.2114 0.1173 0.2564 0.105 Uiso 1 1 calc R . .
C38 C 0.06731(13) 0.0708(2) 0.46242(15) 0.0453(9) Uani 1 1 d . . .
H38A H 0.0427 0.0355 0.4527 0.068 Uiso 1 1 calc R . .
H38B H 0.0670 0.1008 0.4968 0.068 Uiso 1 1 calc R . .
H38C H 0.0915 0.0339 0.4667 0.068 Uiso 1 1 calc R . .
C39 C 0.20957(11) 0.4248(3) 0.22015(17) 0.0508(11) Uani 1 1 d . . .
H39A H 0.2249 0.4368 0.2570 0.076 Uiso 1 1 calc R . .
H39B H 0.2209 0.4588 0.1935 0.076 Uiso 1 1 calc R . .
H39C H 0.2117 0.3635 0.2121 0.076 Uiso 1 1 calc R . .
C40 C 0.04990(13) 0.4301(2) -0.06290(14) 0.0460(9) Uani 1 1 d . . .
H40A H 0.0251 0.4626 -0.0608 0.069 Uiso 1 1 calc R . .
H40B H 0.0463 0.4005 -0.0982 0.069 Uiso 1 1 calc R . .
H40C H 0.0731 0.4696 -0.0594 0.069 Uiso 1 1 calc R . .
C41 C 0.20123(10) 0.2551(2) 0.09729(14) 0.0345(8) Uani 1 1 d . . .
H41A H 0.2121 0.1969 0.0928 0.041 Uiso 1 1 calc R . .
H41B H 0.2124 0.2751 0.1349 0.041 Uiso 1 1 calc R . .
C42 C 0.21359(11) 0.3159(2) 0.05630(15) 0.0374(8) Uani 1 1 d . . .
H42A H 0.2417 0.3016 0.0522 0.045 Uiso 1 1 calc R . .
H42B H 0.1955 0.3063 0.0205 0.045 Uiso 1 1 calc R . .
C44 C 0.17214(11) 0.4375(2) 0.06882(16) 0.0407(8) Uani 1 1 d . . .
H44A H 0.1610 0.4133 0.0996 0.049 Uiso 1 1 calc R . .
H44B H 0.1538 0.4208 0.0343 0.049 Uiso 1 1 calc R . .
C45 C 0.17436(11) 0.5331(2) 0.07335(15) 0.0411(8) Uani 1 1 d . . .
H45A H 0.1476 0.5563 0.0780 0.049 Uiso 1 1 calc R . .
H45B H 0.1951 0.5497 0.1056 0.049 Uiso 1 1 calc R . .
C47 C 0.17700(12) 0.6571(3) 0.01857(17) 0.0489(10) Uani 1 1 d . . .
H47A H 0.1978 0.6835 0.0003 0.059 Uiso 1 1 calc R . .
H47B H 0.1797 0.6836 0.0552 0.059 Uiso 1 1 calc R . .
C48 C 0.13545(11) 0.6776(3) -0.01393(16) 0.0454(9) Uani 1 1 d . . .
H48A H 0.1330 0.7407 -0.0187 0.055 Uiso 1 1 calc R . .
H48B H 0.1328 0.6516 -0.0507 0.055 Uiso 1 1 calc R . .
C50 C 0.09047(12) 0.7058(2) 0.04792(16) 0.0457(9) Uani 1 1 d . . .
H50A H 0.0796 0.7589 0.0285 0.055 Uiso 1 1 calc R . .
H50B H 0.1143 0.7217 0.0763 0.055 Uiso 1 1 calc R . .
C51 C 0.05817(12) 0.6650(2) 0.07426(16) 0.0430(9) Uani 1 1 d . . .
H51A H 0.0451 0.7101 0.0930 0.052 Uiso 1 1 calc R . .
H51B H 0.0369 0.6396 0.0455 0.052 Uiso 1 1 calc R . .
C52 C 0.05593(12) -0.1638(2) 0.32035(15) 0.0409(9) Uani 1 1 d . . .
H52A H 0.0394 -0.2031 0.2937 0.049 Uiso 1 1 calc R . .
H52B H 0.0374 -0.1353 0.3413 0.049 Uiso 1 1 calc R . .
C53 C 0.08723(12) -0.2148(2) 0.35858(15) 0.0420(9) Uani 1 1 d . . .
H53A H 0.0740 -0.2631 0.3742 0.050 Uiso 1 1 calc R . .
H53B H 0.1076 -0.2387 0.3387 0.050 Uiso 1 1 calc R . .
C55 C 0.14061(11) -0.1957(2) 0.43633(15) 0.0420(9) Uani 1 1 d . . .
H55A H 0.1574 -0.2295 0.4152 0.050 Uiso 1 1 calc R . .
H55B H 0.1313 -0.2346 0.4629 0.050 Uiso 1 1 calc R . .
C56 C 0.16549(12) -0.1235(3) 0.46596(15) 0.0448(9) Uani 1 1 d . . .
H56A H 0.1468 -0.0761 0.4712 0.054 Uiso 1 1 calc R . .
H56B H 0.1789 -0.1441 0.5026 0.054 Uiso 1 1 calc R . .
C58 C 0.18186(11) -0.0503(2) 0.38668(15) 0.0412(9) Uani 1 1 d . . .
H58A H 0.1559 -0.0776 0.3689 0.049 Uiso 1 1 calc R . .
H58B H 0.2021 -0.0602 0.3631 0.049 Uiso 1 1 calc R . .
C59 C 0.17518(10) 0.0443(2) 0.39112(15) 0.0395(8) Uani 1 1 d . . .
H59A H 0.1629 0.0682 0.3549 0.047 Uiso 1 1 calc R . .
H59B H 0.1564 0.0556 0.4166 0.047 Uiso 1 1 calc R . .
C61 C 0.21113(11) 0.1733(2) 0.42204(15) 0.0408(9) Uani 1 1 d . . .
H61A H 0.2376 0.1924 0.4437 0.049 Uiso 1 1 calc R . .
H61B H 0.1903 0.1815 0.4450 0.049 Uiso 1 1 calc R . .
C62 C 0.20038(10) 0.2307(2) 0.37234(15) 0.0385(8) Uani 1 1 d . . .
H62A H 0.2117 0.2890 0.3811 0.046 Uiso 1 1 calc R . .
H62B H 0.2123 0.2072 0.3421 0.046 Uiso 1 1 calc R . .
O4 O 0.16256(7) 0.04568(16) 0.23463(10) 0.0414(6) Uani 1 1 d . . .
O6 O 0.15752(6) 0.25260(14) 0.08822(9) 0.0343(5) Uani 1 1 d . . .
O11 O 0.06845(8) 0.13158(14) 0.42067(9) 0.0382(6) Uani 1 1 d . . .
O13 O 0.07446(8) -0.10060(14) 0.29192(9) 0.0401(6) Uani 1 1 d . . .
O18 O 0.16809(7) 0.44679(16) 0.21710(10) 0.0400(6) Uani 1 1 d . . .
O20 O 0.15719(6) 0.23512(15) 0.35641(9) 0.0349(5) Uani 1 1 d . . .
O25 O 0.05739(8) 0.36866(15) -0.01995(9) 0.0380(6) Uani 1 1 d . . .
O27 O 0.07397(8) 0.59962(14) 0.11291(9) 0.0395(6) Uani 1 1 d . . .
O43 O 0.21217(7) 0.40466(15) 0.06983(10) 0.0367(6) Uani 1 1 d . . .
O46 O 0.18508(8) 0.56790(16) 0.02493(10) 0.0428(6) Uani 1 1 d . . .
O49 O 0.10266(7) 0.64766(15) 0.01057(10) 0.0408(6) Uani 1 1 d . . .
O54 O 0.10652(7) -0.15986(15) 0.40071(10) 0.0405(6) Uani 1 1 d . . .
O57 O 0.19606(7) -0.09038(16) 0.43870(10) 0.0423(6) Uani 1 1 d . . .
O60 O 0.21387(7) 0.08393(15) 0.41098(10) 0.0380(6) Uani 1 1 d . . .
Na1 Na 0.24753(4) 0.49383(9) 0.01362(6) 0.0410(3) Uani 1 1 d . . .
P1 P 0.29390(3) 0.58682(7) -0.08375(4) 0.0482(3) Uani 1 1 d . . .
F1 F 0.29627(11) 0.4936(2) -0.05874(16) 0.1032(8) Uani 1 1 d . . .
F2 F 0.25921(10) 0.5588(2) -0.13246(12) 0.0978(10) Uani 1 1 d . . .
F3 F 0.32801(10) 0.5662(2) -0.11682(13) 0.0921(10) Uani 1 1 d . . .
F4 F 0.32772(10) 0.6166(3) -0.03408(13) 0.1078(12) Uani 1 1 d . . .
F5 F 0.25894(9) 0.6064(2) -0.04913(11) 0.0808(9) Uani 1 1 d . . .
F6 F 0.29012(10) 0.6812(2) -0.10614(16) 0.1032(8) Uani 1 1 d . . .
O70A O 0.2737(9) 0.267(2) 0.2354(12) 0.189(12) Uani 0.53(5) 1 d PD A 1
C73A C 0.3373(16) 0.313(3) 0.270(3) 0.23(3) Uani 0.53(5) 1 d PD A 1
H73A H 0.3344 0.3450 0.2356 0.339 Uiso 0.53(5) 1 calc PR A 1
H73B H 0.3631 0.2816 0.2766 0.339 Uiso 0.53(5) 1 calc PR A 1
H73C H 0.3373 0.3541 0.3001 0.339 Uiso 0.53(5) 1 calc PR A 1
O70B O 0.2683(3) 0.2398(17) 0.2479(10) 0.108(7) Uani 0.47(5) 1 d PD A 2
C73B C 0.3303(15) 0.323(2) 0.258(3) 0.148(16) Uani 0.47(5) 1 d PD A 2
H73D H 0.3167 0.3584 0.2272 0.222 Uiso 0.47(5) 1 calc PR A 2
H73E H 0.3556 0.2994 0.2497 0.222 Uiso 0.47(5) 1 calc PR A 2
H73F H 0.3368 0.3591 0.2909 0.222 Uiso 0.47(5) 1 calc PR A 2
C71 C 0.30344(18) 0.2535(3) 0.2674(2) 0.0682(14) Uani 1 1 d D . .
C72 C 0.3154(2) 0.1844(4) 0.3054(3) 0.111(2) Uani 1 1 d D A .
H72A H 0.3172 0.2057 0.3427 0.166 Uiso 1 1 calc R . .
H72B H 0.3421 0.1623 0.3011 0.166 Uiso 1 1 calc R . .
H72C H 0.2951 0.1383 0.2982 0.166 Uiso 1 1 calc R . .
O80 O 0.21501(10) 0.4038(2) -0.06191(12) 0.0638(8) Uani 1 1 d . . .
C81 C 0.19323(14) 0.4222(3) -0.10510(16) 0.0525(10) Uani 1 1 d . . .
C82 C 0.19708(18) 0.3836(4) -0.1574(2) 0.0894(18) Uani 1 1 d . . .
H82A H 0.2112 0.4237 -0.1777 0.134 Uiso 1 1 calc R . .
H82B H 0.1699 0.3712 -0.1787 0.134 Uiso 1 1 calc R . .
H82C H 0.2127 0.3301 -0.1508 0.134 Uiso 1 1 calc R . .
C83 C 0.1602(2) 0.4872(4) -0.1074(2) 0.097(2) Uani 1 1 d . . .
H83A H 0.1339 0.4610 -0.1230 0.145 Uiso 1 1 calc R . .
H83B H 0.1653 0.5356 -0.1303 0.145 Uiso 1 1 calc R . .
H83C H 0.1597 0.5079 -0.0704 0.145 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 0.0181 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'
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'
Na Na 0.1353 0.1239 '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'
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
C2 C1 C6 116.7(3) . .
C2 C1 C28 123.4(3) . .
C6 C1 C28 119.8(3) . .
C1 C2 C3 123.9(3) . .
C4 C3 C2 116.7(3) . .
C4 C3 C7 119.7(3) . .
C2 C3 C7 123.6(3) . .
O4 C4 C5 122.8(3) . .
O4 C4 C3 115.5(3) . .
C5 C4 C3 121.8(3) . .
C4 C5 C6 119.6(3) . .
O6 C6 C5 122.8(3) . .
O6 C6 C1 116.1(3) . .
C5 C6 C1 121.1(3) . .
C3 C7 C8 112.6(3) . .
C3 C7 C29 114.3(3) . .
C8 C7 C29 111.3(3) . .
C9 C8 C13 117.3(3) . .
C9 C8 C7 122.2(3) . .
C13 C8 C7 120.5(3) . .
C8 C9 C10 123.3(3) . .
C11 C10 C9 116.8(3) . .
C11 C10 C14 120.3(3) . .
C9 C10 C14 122.9(3) . .
C12 C11 O11 122.8(3) . .
C12 C11 C10 121.8(3) . .
O11 C11 C10 115.3(3) . .
C11 C12 C13 119.1(3) . .
C12 C13 C8 121.6(3) . .
C12 C13 O13 122.2(3) . .
C8 C13 O13 116.1(3) . .
C10 C14 C15 112.2(3) . .
C10 C14 C31 111.2(3) . .
C15 C14 C31 114.5(3) . .
C16 C15 C20 116.9(3) . .
C16 C15 C14 124.0(3) . .
C20 C15 C14 119.1(3) . .
C15 C16 C17 123.7(3) . .
C18 C17 C16 117.1(3) . .
C18 C17 C21 119.9(3) . .
C16 C17 C21 123.0(3) . .
O18 C18 C17 115.9(3) . .
O18 C18 C19 122.9(3) . .
C17 C18 C19 121.2(3) . .
C20 C19 C18 119.6(3) . .
O20 C20 C19 122.6(3) . .
O20 C20 C15 116.0(3) . .
C19 C20 C15 121.4(3) . .
C17 C21 C22 112.9(3) . .
C17 C21 C33 113.4(3) . .
C22 C21 C33 111.5(3) . .
C23 C22 C27 117.1(3) . .
C23 C22 C21 122.6(3) . .
C27 C22 C21 120.3(3) . .
C22 C23 C24 123.6(3) . .
C23 C24 C25 116.6(3) . .
C23 C24 C28 123.5(3) . .
C25 C24 C28 119.8(3) . .
C26 C25 O25 122.2(3) . .
C26 C25 C24 121.9(3) . .
O25 C25 C24 115.9(3) . .
C25 C26 C27 119.2(3) . .
O27 C27 C26 122.3(3) . .
O27 C27 C22 116.2(3) . .
C26 C27 C22 121.5(3) . .
C1 C28 C24 113.1(3) . .
C1 C28 C35 114.1(3) . .
C24 C28 C35 111.5(3) . .
C30 C29 C7 112.9(4) . .
C32 C31 C14 112.7(3) . .
C34 C33 C21 112.3(3) . .
C36 C35 C28 111.8(3) . .
O6 C41 C42 108.3(3) . .
O43 C42 C41 114.9(3) . .
O43 C44 C45 108.8(3) . .
O46 C45 C44 109.3(3) . .
O46 C47 C48 113.9(3) . .
O49 C48 C47 113.8(3) . .
O49 C50 C51 109.8(3) . .
O27 C51 C50 113.1(3) . .
O13 C52 C53 111.5(3) . .
O54 C53 C52 108.4(3) . .
O54 C55 C56 108.3(3) . .
O57 C56 C55 114.4(3) . .
O57 C58 C59 112.9(3) . .
O60 C59 C58 108.2(3) . .
O60 C61 C62 115.5(3) . .
O20 C62 C61 109.0(3) . .
C4 O4 C37 117.4(3) . .
C6 O6 C41 117.7(2) . .
C11 O11 C38 116.9(3) . .
C13 O13 C52 120.0(3) . .
C18 O18 C39 117.2(3) . .
C20 O20 C62 117.9(2) . .
C25 O25 C40 117.2(3) . .
C27 O27 C51 120.9(3) . .
C42 O43 C44 114.6(3) . .
C42 O43 Na1 111.96(19) . .
C44 O43 Na1 110.04(19) . .
C47 O46 C45 113.1(3) . .
C47 O46 Na1 126.6(2) . .
C45 O46 Na1 106.1(2) . .
C50 O49 C48 114.5(3) . .
C53 O54 C55 115.2(3) . .
C56 O57 C58 116.5(3) . .
C56 O57 Na1 121.6(2) . 4_545
C58 O57 Na1 107.5(2) . 4_545
C61 O60 C59 113.6(3) . .
C61 O60 Na1 116.4(2) . 4_545
C59 O60 Na1 108.66(19) . 4_545
O57 Na1 F5 120.35(11) 4 .
O57 Na1 O80 105.03(11) 4 .
F5 Na1 O80 91.02(11) . .
O57 Na1 O43 79.96(9) 4 .
F5 Na1 O43 159.50(11) . .
O80 Na1 O43 85.67(10) . .
O57 Na1 O46 143.26(10) 4 .
F5 Na1 O46 88.71(10) . .
O80 Na1 O46 95.60(11) . .
O43 Na1 O46 71.53(9) . .
O57 Na1 O60 72.09(9) 4 4
F5 Na1 O60 87.61(10) . 4
O80 Na1 O60 175.51(12) . 4
O43 Na1 O60 97.08(9) . 4
O46 Na1 O60 88.65(9) . 4
O57 Na1 F1 79.15(10) 4 .
F5 Na1 F1 50.88(10) . .
O80 Na1 F1 73.29(12) . .
O43 Na1 F1 145.15(11) . .
O46 Na1 F1 136.66(11) . .
O60 Na1 F1 102.59(11) 4 .
O57 Na1 P1 99.30(8) 4 .
F5 Na1 P1 24.99(7) . .
O80 Na1 P1 83.65(8) . .
O43 Na1 P1 168.71(8) . .
O46 Na1 P1 113.13(8) . .
O60 Na1 P1 93.36(7) 4 .
F1 Na1 P1 26.07(7) . .
F3 P1 F6 91.21(19) . .
F3 P1 F2 92.20(19) . .
F6 P1 F2 89.3(2) . .
F3 P1 F1 91.96(19) . .
F6 P1 F1 176.7(2) . .
F2 P1 F1 91.4(2) . .
F3 P1 F4 89.48(19) . .
F6 P1 F4 90.0(2) . .
F2 P1 F4 178.2(2) . .
F1 P1 F4 89.2(2) . .
F3 P1 F5 178.96(19) . .
F6 P1 F5 89.81(18) . .
F2 P1 F5 87.97(18) . .
F1 P1 F5 87.02(18) . .
F4 P1 F5 90.35(17) . .
F3 P1 Na1 139.39(14) . .
F6 P1 Na1 128.98(14) . .
F2 P1 Na1 93.69(14) . .
F1 P1 Na1 47.79(14) . .
F4 P1 Na1 85.43(15) . .
P1 F1 Na1 106.14(17) . .
P1 F5 Na1 115.44(16) . .
O70A C71 C72 132(2) . .
O70B C71 C72 105.1(13) . .
O70A C71 C73B 103(3) . .
O70B C71 C73B 131(3) . .
C72 C71 C73B 124(3) . .
O70A C71 C73A 118(3) . .
O70B C71 C73A 145(3) . .
C72 C71 C73A 109(3) . .
C81 O80 Na1 130.9(3) . .
O80 C81 C82 123.7(5) . .
O80 C81 C83 120.5(4) . .
C82 C81 C83 115.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.391(4) .
C1 C6 1.397(4) .
C1 C28 1.522(4) .
C2 C3 1.393(4) .
C3 C4 1.388(5) .
C3 C7 1.517(4) .
C4 O4 1.376(4) .
C4 C5 1.381(5) .
C5 C6 1.388(4) .
C6 O6 1.378(4) .
C7 C8 1.522(4) .
C7 C29 1.532(5) .
C8 C9 1.388(4) .
C8 C13 1.390(4) .
C9 C10 1.396(4) .
C10 C11 1.393(4) .
C10 C14 1.518(4) .
C11 C12 1.384(5) .
C11 O11 1.389(4) .
C12 C13 1.386(5) .
C13 O13 1.392(4) .
C14 C15 1.525(4) .
C14 C31 1.538(4) .
C15 C16 1.392(4) .
C15 C20 1.398(4) .
C16 C17 1.398(4) .
C17 C18 1.389(4) .
C17 C21 1.520(4) .
C18 O18 1.372(4) .
C18 C19 1.394(5) .
C19 C20 1.387(4) .
C20 O20 1.378(4) .
C21 C22 1.532(4) .
C21 C33 1.546(4) .
C22 C23 1.393(4) .
C22 C27 1.393(4) .
C23 C24 1.394(4) .
C24 C25 1.396(4) .
C24 C28 1.524(4) .
C25 C26 1.385(5) .
C25 O25 1.386(4) .
C26 C27 1.390(5) .
C27 O27 1.381(4) .
C28 C35 1.532(4) .
C29 C30 1.519(6) .
C31 C32 1.515(5) .
C33 C34 1.525(5) .
C35 C36 1.528(5) .
C37 O4 1.406(5) .
C38 O11 1.413(4) .
C39 O18 1.415(4) .
C40 O25 1.422(4) .
C41 O6 1.434(4) .
C41 C42 1.508(5) .
C42 O43 1.424(4) .
C44 O43 1.427(4) .
C44 C45 1.492(5) .
C45 O46 1.431(4) .
C47 O46 1.417(4) .
C47 C48 1.500(5) .
C48 O49 1.431(4) .
C50 O49 1.414(4) .
C50 C51 1.507(5) .
C51 O27 1.431(4) .
C52 O13 1.422(4) .
C52 C53 1.499(5) .
C53 O54 1.410(4) .
C55 O54 1.417(4) .
C55 C56 1.504(5) .
C56 O57 1.428(4) .
C58 O57 1.436(4) .
C58 C59 1.496(5) .
C59 O60 1.431(4) .
C61 O60 1.424(4) .
C61 C62 1.514(5) .
C62 O20 1.422(4) .
O43 Na1 2.434(3) .
O46 Na1 2.446(3) .
O57 Na1 2.412(3) 4_545
O60 Na1 2.496(3) 4_545
Na1 O57 2.412(3) 4
Na1 F5 2.428(3) .
Na1 O80 2.429(3) .
Na1 O60 2.496(3) 4
Na1 F1 2.654(4) .
Na1 P1 3.4417(17) .
P1 F3 1.563(3) .
P1 F6 1.568(3) .
P1 F2 1.571(3) .
P1 F1 1.575(3) .
P1 F4 1.577(3) .
P1 F5 1.610(3) .
O70A C71 1.167(13) .
C73A C71 1.458(16) .
O70B C71 1.200(11) .
C73B C71 1.456(15) .
C71 C72 1.438(7) .
O80 C81 1.212(5) .
C81 C82 1.464(6) .
C81 C83 1.490(7) .
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
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0.1(5) . .
C28 C1 C2 C3 178.9(3) . .
C1 C2 C3 C4 3.2(5) . .
C1 C2 C3 C7 -177.5(3) . .
C2 C3 C4 O4 176.7(3) . .
C7 C3 C4 O4 -2.7(4) . .
C2 C3 C4 C5 -3.7(5) . .
C7 C3 C4 C5 176.9(3) . .
O4 C4 C5 C6 -179.4(3) . .
C3 C4 C5 C6 1.0(5) . .
C4 C5 C6 O6 -177.8(3) . .
C4 C5 C6 C1 2.6(5) . .
C2 C1 C6 O6 177.3(3) . .
C28 C1 C6 O6 -1.5(4) . .
C2 C1 C6 C5 -3.1(5) . .
C28 C1 C6 C5 178.1(3) . .
C4 C3 C7 C8 76.6(4) . .
C2 C3 C7 C8 -102.7(4) . .
C4 C3 C7 C29 -155.1(3) . .
C2 C3 C7 C29 25.6(5) . .
C3 C7 C8 C9 21.8(4) . .
C29 C7 C8 C9 -108.0(4) . .
C3 C7 C8 C13 -156.8(3) . .
C29 C7 C8 C13 73.3(4) . .
C13 C8 C9 C10 1.2(5) . .
C7 C8 C9 C10 -177.6(3) . .
C8 C9 C10 C11 -0.7(5) . .
C8 C9 C10 C14 177.5(3) . .
C9 C10 C11 C12 0.2(5) . .
C14 C10 C11 C12 -178.1(3) . .
C9 C10 C11 O11 177.8(3) . .
C14 C10 C11 O11 -0.5(4) . .
O11 C11 C12 C13 -177.6(3) . .
C10 C11 C12 C13 -0.1(5) . .
C11 C12 C13 C8 0.6(5) . .
C11 C12 C13 O13 176.7(3) . .
C9 C8 C13 C12 -1.1(5) . .
C7 C8 C13 C12 177.7(3) . .
C9 C8 C13 O13 -177.4(3) . .
C7 C8 C13 O13 1.3(4) . .
C11 C10 C14 C15 149.9(3) . .
C9 C10 C14 C15 -28.3(4) . .
C11 C10 C14 C31 -80.4(4) . .
C9 C10 C14 C31 101.4(3) . .
C10 C14 C15 C16 113.6(3) . .
C31 C14 C15 C16 -14.5(4) . .
C10 C14 C15 C20 -67.4(4) . .
C31 C14 C15 C20 164.5(3) . .
C20 C15 C16 C17 0.2(5) . .
C14 C15 C16 C17 179.2(3) . .
C15 C16 C17 C18 1.8(5) . .
C15 C16 C17 C21 -178.3(3) . .
C16 C17 C18 O18 178.3(3) . .
C21 C17 C18 O18 -1.6(4) . .
C16 C17 C18 C19 -2.1(5) . .
C21 C17 C18 C19 178.1(3) . .
O18 C18 C19 C20 180.0(3) . .
C17 C18 C19 C20 0.3(5) . .
C18 C19 C20 O20 -178.4(3) . .
C18 C19 C20 C15 1.8(5) . .
C16 C15 C20 O20 178.1(3) . .
C14 C15 C20 O20 -0.9(4) . .
C16 C15 C20 C19 -2.0(5) . .
C14 C15 C20 C19 178.9(3) . .
C18 C17 C21 C22 80.7(4) . .
C16 C17 C21 C22 -99.1(3) . .
C18 C17 C21 C33 -151.2(3) . .
C16 C17 C21 C33 29.0(4) . .
C17 C21 C22 C23 13.9(4) . .
C33 C21 C22 C23 -115.2(3) . .
C17 C21 C22 C27 -163.7(3) . .
C33 C21 C22 C27 67.2(4) . .
C27 C22 C23 C24 -1.1(5) . .
C21 C22 C23 C24 -178.8(3) . .
C22 C23 C24 C25 -0.4(5) . .
C22 C23 C24 C28 176.8(3) . .
C23 C24 C25 C26 0.7(5) . .
C28 C24 C25 C26 -176.6(3) . .
C23 C24 C25 O25 178.3(3) . .
C28 C24 C25 O25 1.0(4) . .
O25 C25 C26 C27 -177.0(3) . .
C24 C25 C26 C27 0.5(5) . .
C25 C26 C27 O27 175.1(3) . .
C25 C26 C27 C22 -2.1(5) . .
C23 C22 C27 O27 -174.9(3) . .
C21 C22 C27 O27 2.8(4) . .
C23 C22 C27 C26 2.4(5) . .
C21 C22 C27 C26 -179.9(3) . .
C2 C1 C28 C24 108.3(3) . .
C6 C1 C28 C24 -73.0(4) . .
C2 C1 C28 C35 -20.6(4) . .
C6 C1 C28 C35 158.1(3) . .
C23 C24 C28 C1 -18.8(4) . .
C25 C24 C28 C1 158.3(3) . .
C23 C24 C28 C35 111.4(3) . .
C25 C24 C28 C35 -71.5(4) . .
C3 C7 C29 C30 67.5(4) . .
C8 C7 C29 C30 -163.5(3) . .
C10 C14 C31 C32 161.3(3) . .
C15 C14 C31 C32 -70.2(4) . .
C17 C21 C33 C34 66.0(4) . .
C22 C21 C33 C34 -165.2(3) . .
C1 C28 C35 C36 -67.5(4) . .
C24 C28 C35 C36 162.8(3) . .
O6 C41 C42 O43 80.1(4) . .
O43 C44 C45 O46 67.5(4) . .
O46 C47 C48 O49 62.5(5) . .
O49 C50 C51 O27 72.6(4) . .
O13 C52 C53 O54 67.1(4) . .
O54 C55 C56 O57 -89.4(4) . .
O57 C58 C59 O60 65.3(4) . .
O60 C61 C62 O20 86.8(4) . .
C5 C4 O4 C37 -0.5(5) . .
C3 C4 O4 C37 179.2(4) . .
C5 C6 O6 C41 6.7(5) . .
C1 C6 O6 C41 -173.6(3) . .
C42 C41 O6 C6 176.5(3) . .
C12 C11 O11 C38 0.6(5) . .
C10 C11 O11 C38 -177.0(3) . .
C12 C13 O13 C52 28.5(5) . .
C8 C13 O13 C52 -155.2(3) . .
C53 C52 O13 C13 -106.8(4) . .
C17 C18 O18 C39 -174.3(3) . .
C19 C18 O18 C39 6.1(5) . .
C19 C20 O20 C62 11.4(5) . .
C15 C20 O20 C62 -168.8(3) . .
C61 C62 O20 C20 170.0(3) . .
C26 C25 O25 C40 -1.5(5) . .
C24 C25 O25 C40 -179.1(3) . .
C26 C27 O27 C51 17.7(5) . .
C22 C27 O27 C51 -165.0(3) . .
C50 C51 O27 C27 -98.6(4) . .
C41 C42 O43 C44 -67.4(4) . .
C41 C42 O43 Na1 166.4(2) . .
C45 C44 O43 C42 -169.6(3) . .
C45 C44 O43 Na1 -42.3(3) . .
C48 C47 O46 C45 -91.5(4) . .
C48 C47 O46 Na1 134.7(3) . .
C44 C45 O46 C47 163.5(3) . .
C44 C45 O46 Na1 -53.6(3) . .
C51 C50 O49 C48 -175.7(3) . .
C47 C48 O49 C50 87.7(4) . .
C52 C53 O54 C55 -172.1(3) . .
C56 C55 O54 C53 161.5(3) . .
C55 C56 O57 C58 63.9(4) . .
C55 C56 O57 Na1 -161.7(2) . 4_545
C59 C58 O57 C56 91.1(4) . .
C59 C58 O57 Na1 -49.2(3) . 4_545
C62 C61 O60 C59 -71.8(4) . .
C62 C61 O60 Na1 160.8(2) . 4_545
C58 C59 O60 C61 -174.3(3) . .
C58 C59 O60 Na1 -42.9(3) . 4_545
C42 O43 Na1 O57 -63.8(2) . 4
C44 O43 Na1 O57 167.5(2) . 4
C42 O43 Na1 F5 123.6(3) . .
C44 O43 Na1 F5 -5.1(4) . .
C42 O43 Na1 O80 42.3(2) . .
C44 O43 Na1 O80 -86.4(2) . .
C42 O43 Na1 O46 139.7(2) . .
C44 O43 Na1 O46 11.0(2) . .
C42 O43 Na1 O60 -134.1(2) . 4
C44 O43 Na1 O60 97.2(2) . 4
C42 O43 Na1 F1 -9.9(3) . .
C44 O43 Na1 F1 -138.6(3) . .
C42 O43 Na1 P1 23.4(5) . .
C44 O43 Na1 P1 -105.3(4) . .
C47 O46 Na1 O57 117.7(3) . 4
C45 O46 Na1 O57 -18.6(3) . 4
C47 O46 Na1 F5 -26.9(3) . .
C45 O46 Na1 F5 -163.2(2) . .
C47 O46 Na1 O80 -117.8(3) . .
C45 O46 Na1 O80 105.9(2) . .
C47 O46 Na1 O43 158.7(3) . .
C45 O46 Na1 O43 22.4(2) . .
C47 O46 Na1 O60 60.7(3) . 4
C45 O46 Na1 O60 -75.5(2) . 4
C47 O46 Na1 F1 -46.3(3) . .
C45 O46 Na1 F1 177.5(2) . .
C47 O46 Na1 P1 -32.3(3) . .
C45 O46 Na1 P1 -168.60(19) . .
O57 Na1 P1 F3 30.6(2) 4 .
F5 Na1 P1 F3 180.0(3) . .
O80 Na1 P1 F3 -73.7(2) . .
O43 Na1 P1 F3 -54.7(5) . .
O46 Na1 P1 F3 -167.1(2) . .
O60 Na1 P1 F3 102.9(2) 4 .
F1 Na1 P1 F3 -9.2(3) . .
O57 Na1 P1 F6 -139.7(2) 4 .
F5 Na1 P1 F6 9.7(3) . .
O80 Na1 P1 F6 116.1(2) . .
O43 Na1 P1 F6 135.0(4) . .
O46 Na1 P1 F6 22.7(2) . .
O60 Na1 P1 F6 -67.3(2) 4 .
F1 Na1 P1 F6 -179.4(3) . .
O57 Na1 P1 F2 128.29(16) 4 .
F5 Na1 P1 F2 -82.3(2) . .
O80 Na1 P1 F2 24.03(16) . .
O43 Na1 P1 F2 43.0(4) . .
O46 Na1 P1 F2 -69.36(16) . .
O60 Na1 P1 F2 -159.32(15) 4 .
F1 Na1 P1 F2 88.5(2) . .
O57 Na1 P1 F1 39.8(2) 4 .
F5 Na1 P1 F1 -170.8(3) . .
O80 Na1 P1 F1 -64.5(2) . .
O43 Na1 P1 F1 -45.5(4) . .
O46 Na1 P1 F1 -157.9(2) . .
O60 Na1 P1 F1 112.1(2) 4 .
O57 Na1 P1 F4 -53.30(17) 4 .
F5 Na1 P1 F4 96.1(2) . .
O80 Na1 P1 F4 -157.55(18) . .
O43 Na1 P1 F4 -138.6(4) . .
O46 Na1 P1 F4 109.06(17) . .
O60 Na1 P1 F4 19.09(16) 4 .
F1 Na1 P1 F4 -93.1(3) . .
O57 Na1 P1 F5 -149.4(2) 4 .
O80 Na1 P1 F5 106.4(2) . .
O43 Na1 P1 F5 125.3(4) . .
O46 Na1 P1 F5 13.0(2) . .
O60 Na1 P1 F5 -77.01(19) 4 .
F1 Na1 P1 F5 170.8(3) . .
F3 P1 F1 Na1 174.02(19) . .
F2 P1 F1 Na1 -93.72(19) . .
F4 P1 F1 Na1 84.57(19) . .
F5 P1 F1 Na1 -5.82(17) . .
O57 Na1 F1 P1 -140.0(2) 4 .
F5 Na1 F1 P1 4.97(15) . .
O80 Na1 F1 P1 110.5(2) . .
O43 Na1 F1 P1 165.85(15) . .
O46 Na1 F1 P1 30.3(3) . .
O60 Na1 F1 P1 -71.3(2) 4 .
F6 P1 F5 Na1 -172.4(2) . .
F2 P1 F5 Na1 98.3(2) . .
F1 P1 F5 Na1 6.8(2) . .
F4 P1 F5 Na1 -82.4(2) . .
O57 Na1 F5 P1 35.6(2) 4 .
O80 Na1 F5 P1 -72.52(19) . .
O43 Na1 F5 P1 -152.9(2) . .
O46 Na1 F5 P1 -168.10(18) . .
O60 Na1 F5 P1 103.20(18) 4 .
F1 Na1 F5 P1 -5.17(16) . .
O57 Na1 O80 C81 -157.6(4) 4 .
F5 Na1 O80 C81 -35.7(4) . .
O43 Na1 O80 C81 124.0(4) . .
O46 Na1 O80 C81 53.1(4) . .
F1 Na1 O80 C81 -84.1(4) . .
P1 Na1 O80 C81 -59.6(4) . .
Na1 O80 C81 C82 137.2(4) . .
Na1 O80 C81 C83 -42.9(6) . .
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 139039528
