#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/28/7122846.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_7122846
loop_
_publ_author_name
'Foster, Mathew W.'
'Mehl, Benjamin T.'
'Treadwell, Ed'
'Semeniuc, Radu F.'
'Wheeler, Kraig A.'
_publ_section_title
;
 Benzobis(imidazolium) salts as templates for the self-assembly of
 starburst [24]pseudorotaxanes and their corresponding carbene-based
 classic [22]pseudorotaxanes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09936G
_journal_year                    2019
_chemical_formula_moiety         'C28 H40 O10, C24 H40 N4, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C55 H86 F12 N4 O11 P2'
_chemical_formula_weight         1269.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-07 deposited with the CCDC.
2019-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                92.546(2)
_cell_angle_beta                 97.823(2)
_cell_angle_gamma                107.791(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0528(4)
_cell_length_b                   16.2715(6)
_cell_length_c                   17.9174(6)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.353
_cell_measurement_theta_min      2.500
_cell_volume                     3027.05(19)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction
;
SAINT (Bruker, 2008) and XPREP (Bruker, 2008)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1074
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62977
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.946
_diffrn_reflns_theta_min         2.499
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.5429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         10685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0487
_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)+(0.0487P)²+1.2108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7142
_reflns_number_total             10685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09936g2.cif
_cod_data_source_block           11rfs04
_cod_database_code               7122846
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
P1 P 0.41061(7) 0.64853(5) 0.79506(4) 0.02331(17) Uani 1 1 d . .
P2 P 0.45230(8) 0.13562(6) 0.74472(5) 0.0342(2) Uani 1 1 d . .
F1 F 0.50648(17) 0.69358(13) 0.73896(10) 0.0427(5) Uani 1 1 d . .
F2 F 0.50656(16) 0.70947(12) 0.86465(10) 0.0393(5) Uani 1 1 d . .
F3 F 0.33773(18) 0.71863(12) 0.78307(12) 0.0472(5) Uani 1 1 d . .
F4 F 0.31469(16) 0.60379(13) 0.85136(10) 0.0421(5) Uani 1 1 d . .
F5 F 0.31314(17) 0.58808(12) 0.72580(10) 0.0406(5) Uani 1 1 d . .
F6 F 0.48259(18) 0.57816(12) 0.80771(12) 0.0496(5) Uani 1 1 d . .
F7 F 0.32668(19) 0.16318(14) 0.74945(13) 0.0533(6) Uani 1 1 d . .
F8 F 0.4923(2) 0.20319(13) 0.68336(12) 0.0492(5) Uani 1 1 d . .
F9 F 0.57760(17) 0.10719(12) 0.73814(12) 0.0473(5) Uani 1 1 d . .
F10 F 0.37262(19) 0.06248(14) 0.67759(13) 0.0558(6) Uani 1 1 d . .
F11 F 0.4116(2) 0.06732(14) 0.80471(12) 0.0573(6) Uani 1 1 d . .
F24 F 0.5322(2) 0.20863(14) 0.81018(12) 0.0602(6) Uani 1 1 d . .
O1 O 0.05019(18) 0.67001(12) 0.22740(11) 0.0239(4) Uani 1 1 d . .
O2 O 0.09689(18) 0.34325(12) 0.18936(11) 0.0243(4) Uani 1 1 d . .
O3 O 0.08363(18) 0.19135(12) 0.10519(10) 0.0246(4) Uani 1 1 d . .
O4 O 0.08293(19) 0.11592(13) -0.04429(10) 0.0274(5) Uani 1 1 d . .
O5 O 0.00327(18) 0.18509(12) -0.17165(10) 0.0253(4) Uani 1 1 d . .
O6 O -0.29995(19) 0.21335(12) 0.50475(11) 0.0278(5) Uani 1 1 d . .
O7 O -0.32516(19) 0.54540(13) 0.55572(11) 0.0271(5) Uani 1 1 d . .
O8 O -0.23482(18) 0.72431(12) 0.55022(10) 0.0242(4) Uani 1 1 d . .
O9 O -0.09859(18) 0.86481(12) 0.47218(10) 0.0249(4) Uani 1 1 d . .
O10 O 0.14335(19) 0.88124(12) 0.42703(11) 0.0273(5) Uani 1 1 d . .
O11 O 0.2595(2) 0.06243(16) 0.27607(14) 0.0479(6) Uani 1 1 d . .
N1 N 0.0516(2) 0.35972(14) 0.55641(12) 0.0192(5) Uani 1 1 d . .
N2 N -0.0600(2) 0.33174(14) 0.44288(12) 0.0190(5) Uani 1 1 d . .
N3 N -0.0630(2) 0.32585(15) 0.01085(13) 0.0224(5) Uani 1 1 d . .
N4 N 0.1001(2) 0.37782(15) -0.04929(12) 0.0209(5) Uani 1 1 d . .
C1 C 0.0768(2) 0.51912(17) 0.57579(15) 0.0192(6) Uani 1 1 d . .
H1 H 0.1268 0.5314 0.6248 0.023 Uiso 1 1 calc R U
C2 C 0.0351(2) 0.43751(18) 0.53584(15) 0.0195(6) Uani 1 1 d . .
C3 C -0.0379(2) 0.41934(17) 0.46336(15) 0.0186(6) Uani 1 1 d . .
C4 C -0.1273(3) 0.28435(18) 0.36928(15) 0.0247(6) Uani 1 1 d . .
H4A H -0.1020 0.3220 0.3284 0.030 Uiso 1 1 calc R U
H4B H -0.2212 0.2710 0.3678 0.030 Uiso 1 1 calc R U
C5 C -0.0973(3) 0.20086(18) 0.35488(16) 0.0252(6) Uani 1 1 d . .
H5A H -0.1412 0.1579 0.3878 0.030 Uiso 1 1 calc R U
H5B H -0.0035 0.2119 0.3684 0.030 Uiso 1 1 calc R U
C6 C -0.1398(3) 0.16357(19) 0.27294(16) 0.0291(7) Uani 1 1 d . .
H6A H -0.1003 0.2079 0.2398 0.035 Uiso 1 1 calc R U
H6B H -0.2344 0.1492 0.2603 0.035 Uiso 1 1 calc R U
C7 C -0.1025(3) 0.0827(2) 0.25723(18) 0.0337(7) Uani 1 1 d . .
H7A H -0.0094 0.0960 0.2716 0.051 Uiso 1 1 calc R U
H7B H -0.1269 0.0631 0.2032 0.051 Uiso 1 1 calc R U
H7C H -0.1473 0.0369 0.2867 0.051 Uiso 1 1 calc R U
C8 C -0.0054(2) 0.29892(18) 0.49996(14) 0.0198(6) Uani 1 1 d . .
H8 H -0.0071 0.2402 0.5002 0.024 Uiso 1 1 calc R U
C9 C 0.1254(3) 0.34574(18) 0.62685(14) 0.0207(6) Uani 1 1 d . .
H9A H 0.1083 0.2827 0.6300 0.025 Uiso 1 1 calc R U
H9B H 0.0958 0.3687 0.6706 0.025 Uiso 1 1 calc R U
C10 C 0.2688(3) 0.38923(18) 0.63150(15) 0.0226(6) Uani 1 1 d . .
H10A H 0.2870 0.4526 0.6301 0.027 Uiso 1 1 calc R U
H10B H 0.2989 0.3674 0.5874 0.027 Uiso 1 1 calc R U
C11 C 0.3411(3) 0.3709(2) 0.70417(15) 0.0264(7) Uani 1 1 d . .
H11A H 0.3186 0.3991 0.7480 0.032 Uiso 1 1 calc R U
H11B H 0.3136 0.3077 0.7086 0.032 Uiso 1 1 calc R U
C12 C 0.4855(3) 0.4037(2) 0.70629(18) 0.0344(7) Uani 1 1 d . .
H12A H 0.5081 0.3757 0.6631 0.052 Uiso 1 1 calc R U
H12B H 0.5283 0.3899 0.7534 0.052 Uiso 1 1 calc R U
H12C H 0.5134 0.4666 0.7037 0.052 Uiso 1 1 calc R U
C13 C 0.1102(2) 0.53502(18) -0.03928(14) 0.0202(6) Uani 1 1 d . .
H13 H 0.1820 0.5577 -0.0645 0.024 Uiso 1 1 calc R U
C14 C 0.0617(2) 0.44804(18) -0.02784(14) 0.0199(6) Uani 1 1 d . .
C15 C -0.0438(3) 0.41435(17) 0.01029(15) 0.0207(6) Uani 1 1 d . .
C16 C -0.1632(3) 0.26219(18) 0.04402(16) 0.0246(6) Uani 1 1 d . .
H16A H -0.2024 0.2934 0.0774 0.030 Uiso 1 1 calc R U
H16B H -0.1230 0.2260 0.0754 0.030 Uiso 1 1 calc R U
C17 C -0.2657(3) 0.2051(2) -0.0155(2) 0.0466(9) Uani 1 1 d . .
H17A H -0.2277 0.1693 -0.0453 0.056 Uiso 1 1 calc R U
H17B H -0.2985 0.2417 -0.0504 0.056 Uiso 1 1 calc R U
C18 C -0.3808(4) 0.1439(2) 0.0176(2) 0.0537(10) Uani 1 1 d . .
H18A H -0.4111 0.1778 0.0540 0.064 Uiso 1 1 calc R U
H18B H -0.4532 0.1157 -0.0235 0.064 Uiso 1 1 calc R U
C19 C -0.3366(4) 0.0787(3) 0.0556(3) 0.0783(14) Uani 1 1 d . .
H19A H -0.2997 0.0491 0.0204 0.117 Uiso 1 1 calc R U
H19B H -0.4094 0.0365 0.0725 0.117 Uiso 1 1 calc R U
H19C H -0.2710 0.1067 0.0994 0.117 Uiso 1 1 calc R U
C20 C 0.2061(3) 0.37983(19) -0.09169(15) 0.0221(6) Uani 1 1 d . .
H20A H 0.2299 0.4346 -0.1163 0.027 Uiso 1 1 calc R U
H20B H 0.1764 0.3312 -0.1320 0.027 Uiso 1 1 calc R U
C21 C 0.3247(3) 0.37295(19) -0.04078(15) 0.0244(6) Uani 1 1 d . .
H21A H 0.3531 0.4202 0.0007 0.029 Uiso 1 1 calc R U
H21B H 0.3026 0.3170 -0.0180 0.029 Uiso 1 1 calc R U
C22 C 0.4335(3) 0.3791(2) -0.08644(16) 0.0275(7) Uani 1 1 d . .
H22A H 0.4044 0.3318 -0.1278 0.033 Uiso 1 1 calc R U
H22B H 0.4544 0.4349 -0.1096 0.033 Uiso 1 1 calc R U
C23 C 0.5542(3) 0.3730(2) -0.03790(18) 0.0389(8) Uani 1 1 d . .
H23A H 0.5807 0.4178 0.0048 0.058 Uiso 1 1 calc R U
H23B H 0.6235 0.3817 -0.0685 0.058 Uiso 1 1 calc R U
H23C H 0.5362 0.3157 -0.0188 0.058 Uiso 1 1 calc R U
C24 C 0.0244(3) 0.30662(19) -0.02491(15) 0.0233(6) Uani 1 1 d . .
H24 H 0.0318 0.2503 -0.0321 0.028 Uiso 1 1 calc R U
C25 C 0.1498(3) 0.74665(18) 0.21671(16) 0.0236(6) Uani 1 1 d . .
H25A H 0.1700 0.7435 0.1647 0.028 Uiso 1 1 calc R U
H25B H 0.2289 0.7529 0.2529 0.028 Uiso 1 1 calc R U
C26 C 0.0716(3) 0.59192(18) 0.21554(14) 0.0209(6) Uani 1 1 d . .
C27 C 0.1833(3) 0.58234(18) 0.19498(15) 0.0217(6) Uani 1 1 d . .
H27 H 0.2517 0.6318 0.1876 0.026 Uiso 1 1 calc R U
C28 C 0.1946(3) 0.49964(18) 0.18525(15) 0.0221(6) Uani 1 1 d . .
H28 H 0.2711 0.4929 0.1711 0.027 Uiso 1 1 calc R U
C29 C 0.0952(3) 0.42729(17) 0.19602(14) 0.0208(6) Uani 1 1 d . .
C30 C -0.0176(3) 0.43769(18) 0.21525(14) 0.0200(6) Uani 1 1 d . .
H30 H -0.0868 0.3883 0.2217 0.024 Uiso 1 1 calc R U
C31 C -0.0291(3) 0.51891(18) 0.22487(14) 0.0204(6) Uani 1 1 d . .
H31 H -0.1063 0.5254 0.2380 0.024 Uiso 1 1 calc R U
C32 C 0.2085(3) 0.32944(18) 0.16646(16) 0.0246(6) Uani 1 1 d . .
H32A H 0.2858 0.3608 0.2035 0.029 Uiso 1 1 calc R U
H32B H 0.2208 0.3513 0.1164 0.029 Uiso 1 1 calc R U
C33 C 0.1895(3) 0.23461(18) 0.16221(16) 0.0256(6) Uani 1 1 d . .
H33A H 0.2682 0.2235 0.1502 0.031 Uiso 1 1 calc R U
H33B H 0.1728 0.2125 0.2116 0.031 Uiso 1 1 calc R U
C34 C 0.0801(3) 0.10480(18) 0.08627(15) 0.0260(6) Uani 1 1 d . .
H34A H -0.0104 0.0678 0.0713 0.031 Uiso 1 1 calc R U
H34B H 0.1174 0.0824 0.1313 0.031 Uiso 1 1 calc R U
C35 C 0.1540(3) 0.09947(19) 0.02256(16) 0.0276(7) Uani 1 1 d . .
H35A H 0.2407 0.1430 0.0332 0.033 Uiso 1 1 calc R U
H35B H 0.1638 0.0412 0.0165 0.033 Uiso 1 1 calc R U
C36 C 0.1476(3) 0.11962(19) -0.10842(16) 0.0262(6) Uani 1 1 d . .
H36A H 0.1831 0.0708 -0.1114 0.031 Uiso 1 1 calc R U
H36B H 0.2195 0.1746 -0.1042 0.031 Uiso 1 1 calc R U
C37 C 0.0515(3) 0.11415(19) -0.17764(16) 0.0252(6) Uani 1 1 d . .
H37A H 0.0929 0.1160 -0.2234 0.030 Uiso 1 1 calc R U
H37B H -0.0200 0.0589 -0.1819 0.030 Uiso 1 1 calc R U
C38 C -0.1028(3) 0.17812(18) -0.22966(16) 0.0256(6) Uani 1 1 d . .
H38A H -0.1726 0.1232 -0.2281 0.031 Uiso 1 1 calc R U
H38B H -0.0751 0.1782 -0.2800 0.031 Uiso 1 1 calc R U
C39 C -0.3405(3) 0.15177(19) 0.55865(18) 0.0312(7) Uani 1 1 d . .
H39A H -0.4354 0.1259 0.5492 0.037 Uiso 1 1 calc R U
H39B H -0.3147 0.1810 0.6106 0.037 Uiso 1 1 calc R U
C40 C -0.3078(3) 0.29557(18) 0.52263(16) 0.0243(6) Uani 1 1 d . .
C41 C -0.3750(3) 0.33039(19) 0.46806(16) 0.0249(6) Uani 1 1 d . .
H41 H -0.4179 0.2968 0.4219 0.030 Uiso 1 1 calc R U
C42 C -0.3796(3) 0.41391(18) 0.48092(15) 0.0242(6) Uani 1 1 d . .
H42 H -0.4266 0.4373 0.4440 0.029 Uiso 1 1 calc R U
C43 C -0.3152(3) 0.46349(18) 0.54807(16) 0.0228(6) Uani 1 1 d . .
C44 C -0.2469(3) 0.42885(19) 0.60228(16) 0.0245(6) Uani 1 1 d . .
H44 H -0.2025 0.4625 0.6482 0.029 Uiso 1 1 calc R U
C45 C -0.2440(3) 0.34493(19) 0.58891(16) 0.0247(6) Uani 1 1 d . .
H45 H -0.1975 0.3213 0.6259 0.030 Uiso 1 1 calc R U
C46 C -0.2512(3) 0.60156(18) 0.62032(15) 0.0245(6) Uani 1 1 d . .
H46A H -0.1584 0.6103 0.6208 0.029 Uiso 1 1 calc R U
H46B H -0.2757 0.5759 0.6673 0.029 Uiso 1 1 calc R U
C47 C -0.2774(3) 0.68576(18) 0.61583(16) 0.0249(6) Uani 1 1 d . .
H47A H -0.3708 0.6762 0.6132 0.030 Uiso 1 1 calc R U
H47B H -0.2318 0.7250 0.6617 0.030 Uiso 1 1 calc R U
C48 C -0.2702(3) 0.80057(18) 0.53947(16) 0.0267(7) Uani 1 1 d . .
H48A H -0.2250 0.8453 0.5818 0.032 Uiso 1 1 calc R U
H48B H -0.3640 0.7872 0.5388 0.032 Uiso 1 1 calc R U
C49 C -0.2351(3) 0.83398(19) 0.46616(17) 0.0273(7) Uani 1 1 d . .
H49A H -0.2717 0.7870 0.4246 0.033 Uiso 1 1 calc R U
H49B H -0.2710 0.8816 0.4546 0.033 Uiso 1 1 calc R U
C50 C -0.0591(3) 0.9072(2) 0.40737(16) 0.0288(7) Uani 1 1 d . .
H50A H -0.1009 0.9523 0.3979 0.035 Uiso 1 1 calc R U
H50B H -0.0850 0.8647 0.3622 0.035 Uiso 1 1 calc R U
C51 C 0.0841(3) 0.94755(19) 0.42153(17) 0.0301(7) Uani 1 1 d . .
H51A H 0.1120 0.9827 0.3796 0.036 Uiso 1 1 calc R U
H51B H 0.1104 0.9863 0.4691 0.036 Uiso 1 1 calc R U
C52 C 0.2788(3) 0.91731(19) 0.44933(18) 0.0314(7) Uani 1 1 d . .
H52A H 0.2981 0.9425 0.5026 0.038 Uiso 1 1 calc R U
H52B H 0.3138 0.9641 0.4173 0.038 Uiso 1 1 calc R U
C53 C 0.4814(3) 0.1067(2) 0.32604(19) 0.0396(8) Uani 1 1 d . .
H53A H 0.4515 0.1151 0.3740 0.059 Uiso 1 1 calc R U
H53B H 0.5411 0.1615 0.3151 0.059 Uiso 1 1 calc R U
H53C H 0.5253 0.0627 0.3298 0.059 Uiso 1 1 calc R U
C54 C 0.3690(3) 0.0774(2) 0.26401(19) 0.0338(7) Uani 1 1 d . .
C55 C 0.3993(3) 0.0674(2) 0.18572(19) 0.0422(8) Uani 1 1 d . .
H55A H 0.3195 0.0385 0.1508 0.063 Uiso 1 1 calc R U
H55B H 0.4575 0.0326 0.1855 0.063 Uiso 1 1 calc R U
H55C H 0.4406 0.1248 0.1696 0.063 Uiso 1 1 calc R U
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'
O O 0.0492 0.0322 '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'
P P 0.2955 0.4335 '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'
H H 0.0000 0.0000 '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
F6 P1 F3 179.41(12) . .
F6 P1 F5 90.80(11) . .
F3 P1 F5 89.29(11) . .
F6 P1 F2 89.85(11) . .
F3 P1 F2 90.06(11) . .
F5 P1 F2 179.22(11) . .
F6 P1 F1 90.32(11) . .
F3 P1 F1 90.26(11) . .
F5 P1 F1 90.61(10) . .
F2 P1 F1 89.83(10) . .
F6 P1 F4 89.84(11) . .
F3 P1 F4 89.58(11) . .
F5 P1 F4 89.53(10) . .
F2 P1 F4 90.02(10) . .
F1 P1 F4 179.78(12) . .
F24 P2 F11 91.13(13) . .
F24 P2 F7 90.61(13) . .
F11 P2 F7 90.04(11) . .
F24 P2 F8 89.73(13) . .
F11 P2 F8 179.13(14) . .
F7 P2 F8 90.06(11) . .
F24 P2 F9 90.44(12) . .
F11 P2 F9 90.49(11) . .
F7 P2 F9 178.81(13) . .
F8 P2 F9 89.39(11) . .
F24 P2 F10 179.17(14) . .
F11 P2 F10 89.64(13) . .
F7 P2 F10 89.69(12) . .
F8 P2 F10 89.50(12) . .
F9 P2 F10 89.25(11) . .
C26 O1 C25 117.5(2) . .
C29 O2 C32 117.0(2) . .
C33 O3 C34 111.4(2) . .
C35 O4 C36 113.1(2) . .
C37 O5 C38 112.4(2) . .
C40 O6 C39 115.0(2) . .
C43 O7 C46 117.7(2) . .
C48 O8 C47 111.3(2) . .
C49 O9 C50 111.6(2) . .
C52 O10 C51 110.9(2) . .
C8 N1 C2 108.7(2) . .
C8 N1 C9 124.2(2) . .
C2 N1 C9 127.0(2) . .
C8 N2 C3 108.3(2) . .
C8 N2 C4 125.8(2) . .
C3 N2 C4 125.9(2) . .
C24 N3 C15 108.3(2) . .
C24 N3 C16 124.7(2) . .
C15 N3 C16 126.9(2) . .
C24 N4 C14 108.6(2) . .
C24 N4 C20 124.8(2) . .
C14 N4 C20 126.6(2) . .
C3 C1 C2 113.1(2) 2_566 .
C3 C1 H1 123.4 2_566 .
C2 C1 H1 123.4 . .
N1 C2 C1 130.2(2) . .
N1 C2 C3 106.2(2) . .
C1 C2 C3 123.6(2) . .
C1 C3 N2 130.3(2) 2_566 .
C1 C3 C2 123.3(2) 2_566 .
N2 C3 C2 106.4(2) . .
N2 C4 C5 112.5(2) . .
N2 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
N2 C4 H4B 109.1 . .
C5 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
C4 C5 C6 112.2(2) . .
C4 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
C4 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C5 C6 C7 112.3(2) . .
C5 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 N2 110.4(2) . .
N1 C8 H8 124.8 . .
N2 C8 H8 124.8 . .
N1 C9 C10 112.4(2) . .
N1 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
N1 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C9 C10 C11 110.4(2) . .
C9 C10 H10A 109.6 . .
C11 C10 H10A 109.6 . .
C9 C10 H10B 109.6 . .
C11 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
C12 C11 C10 112.0(2) . .
C12 C11 H11A 109.2 . .
C10 C11 H11A 109.2 . .
C12 C11 H11B 109.2 . .
C10 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C15 C13 C14 113.4(2) 2_565 .
C15 C13 H13 123.3 2_565 .
C14 C13 H13 123.3 . .
C13 C14 N4 130.5(2) . .
C13 C14 C15 123.4(2) . .
N4 C14 C15 106.0(2) . .
C13 C15 N3 130.3(3) 2_565 .
C13 C15 C14 123.1(2) 2_565 .
N3 C15 C14 106.6(2) . .
N3 C16 C17 111.7(2) . .
N3 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
N3 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C16 C17 C18 112.9(3) . .
C16 C17 H17A 109.0 . .
C18 C17 H17A 109.0 . .
C16 C17 H17B 109.0 . .
C18 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
C19 C18 C17 108.2(4) . .
C19 C18 H18A 110.1 . .
C17 C18 H18A 110.1 . .
C19 C18 H18B 110.1 . .
C17 C18 H18B 110.1 . .
H18A C18 H18B 108.4 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N4 C20 C21 112.2(2) . .
N4 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
N4 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C22 C21 C20 110.3(2) . .
C22 C21 H21A 109.6 . .
C20 C21 H21A 109.6 . .
C22 C21 H21B 109.6 . .
C20 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C23 C22 C21 112.2(2) . .
C23 C22 H22A 109.2 . .
C21 C22 H22A 109.2 . .
C23 C22 H22B 109.2 . .
C21 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N3 C24 N4 110.4(3) . .
N3 C24 H24 124.8 . .
N4 C24 H24 124.8 . .
O1 C25 C38 107.6(2) . 2_565
O1 C25 H25A 110.2 . .
C38 C25 H25A 110.2 2_565 .
O1 C25 H25B 110.2 . .
C38 C25 H25B 110.2 2_565 .
H25A C25 H25B 108.5 . .
O1 C26 C27 124.7(3) . .
O1 C26 C31 115.5(2) . .
C27 C26 C31 119.8(3) . .
C26 C27 C28 119.6(3) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C29 C28 C27 120.5(3) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
O2 C29 C28 125.4(3) . .
O2 C29 C30 115.3(2) . .
C28 C29 C30 119.4(3) . .
C31 C30 C29 120.3(3) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C26 120.5(3) . .
C30 C31 H31 119.8 . .
C26 C31 H31 119.8 . .
O2 C32 C33 108.0(2) . .
O2 C32 H32A 110.1 . .
C33 C32 H32A 110.1 . .
O2 C32 H32B 110.1 . .
C33 C32 H32B 110.1 . .
H32A C32 H32B 108.4 . .
O3 C33 C32 109.3(2) . .
O3 C33 H33A 109.8 . .
C32 C33 H33A 109.8 . .
O3 C33 H33B 109.8 . .
C32 C33 H33B 109.8 . .
H33A C33 H33B 108.3 . .
O3 C34 C35 111.6(2) . .
O3 C34 H34A 109.3 . .
C35 C34 H34A 109.3 . .
O3 C34 H34B 109.3 . .
C35 C34 H34B 109.3 . .
H34A C34 H34B 108.0 . .
O4 C35 C34 107.3(2) . .
O4 C35 H35A 110.3 . .
C34 C35 H35A 110.3 . .
O4 C35 H35B 110.3 . .
C34 C35 H35B 110.3 . .
H35A C35 H35B 108.5 . .
O4 C36 C37 107.8(2) . .
O4 C36 H36A 110.2 . .
C37 C36 H36A 110.2 . .
O4 C36 H36B 110.2 . .
C37 C36 H36B 110.2 . .
H36A C36 H36B 108.5 . .
O5 C37 C36 108.7(2) . .
O5 C37 H37A 110.0 . .
C36 C37 H37A 110.0 . .
O5 C37 H37B 110.0 . .
C36 C37 H37B 110.0 . .
H37A C37 H37B 108.3 . .
O5 C38 C25 108.4(2) . 2_565
O5 C38 H38A 110.0 . .
C25 C38 H38A 110.0 2_565 .
O5 C38 H38B 110.0 . .
C25 C38 H38B 110.0 2_565 .
H38A C38 H38B 108.4 . .
O6 C39 C52 108.5(2) . 2_566
O6 C39 H39A 110.0 . .
C52 C39 H39A 110.0 2_566 .
O6 C39 H39B 110.0 . .
C52 C39 H39B 110.0 2_566 .
H39A C39 H39B 108.4 . .
C45 C40 C41 119.8(3) . .
C45 C40 O6 122.4(3) . .
C41 C40 O6 117.6(3) . .
C42 C41 C40 120.2(3) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C41 C42 C43 119.9(3) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
O7 C43 C42 115.7(2) . .
O7 C43 C44 124.4(3) . .
C42 C43 C44 119.9(3) . .
C45 C44 C43 119.6(3) . .
C45 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
C40 C45 C44 120.7(3) . .
C40 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
O7 C46 C47 107.8(2) . .
O7 C46 H46A 110.2 . .
C47 C46 H46A 110.2 . .
O7 C46 H46B 110.2 . .
C47 C46 H46B 110.2 . .
H46A C46 H46B 108.5 . .
O8 C47 C46 109.5(2) . .
O8 C47 H47A 109.8 . .
C46 C47 H47A 109.8 . .
O8 C47 H47B 109.8 . .
C46 C47 H47B 109.8 . .
H47A C47 H47B 108.2 . .
O8 C48 C49 109.5(2) . .
O8 C48 H48A 109.8 . .
C49 C48 H48A 109.8 . .
O8 C48 H48B 109.8 . .
C49 C48 H48B 109.8 . .
H48A C48 H48B 108.2 . .
O9 C49 C48 109.1(2) . .
O9 C49 H49A 109.9 . .
C48 C49 H49A 109.9 . .
O9 C49 H49B 109.9 . .
C48 C49 H49B 109.9 . .
H49A C49 H49B 108.3 . .
O9 C50 C51 108.8(2) . .
O9 C50 H50A 109.9 . .
C51 C50 H50A 109.9 . .
O9 C50 H50B 109.9 . .
C51 C50 H50B 109.9 . .
H50A C50 H50B 108.3 . .
O10 C51 C50 109.4(2) . .
O10 C51 H51A 109.8 . .
C50 C51 H51A 109.8 . .
O10 C51 H51B 109.8 . .
C50 C51 H51B 109.8 . .
H51A C51 H51B 108.2 . .
O10 C52 C39 109.6(2) . 2_566
O10 C52 H52A 109.8 . .
C39 C52 H52A 109.8 2_566 .
O10 C52 H52B 109.8 . .
C39 C52 H52B 109.8 2_566 .
H52A C52 H52B 108.2 . .
C54 C53 H53A 109.5 . .
C54 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C54 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O11 C54 C53 122.0(3) . .
O11 C54 C55 121.9(3) . .
C53 C54 C55 116.1(3) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F6 1.5894(19) .
P1 F3 1.5912(19) .
P1 F5 1.5964(19) .
P1 F2 1.5969(18) .
P1 F1 1.5973(18) .
P1 F4 1.5989(18) .
P2 F24 1.587(2) .
P2 F11 1.589(2) .
P2 F7 1.5953(19) .
P2 F8 1.599(2) .
P2 F9 1.6054(19) .
P2 F10 1.607(2) .
O1 C26 1.375(3) .
O1 C25 1.430(3) .
O2 C29 1.373(3) .
O2 C32 1.428(3) .
O3 C33 1.420(3) .
O3 C34 1.422(3) .
O4 C35 1.423(3) .
O4 C36 1.427(3) .
O5 C37 1.417(3) .
O5 C38 1.429(3) .
O6 C40 1.393(3) .
O6 C39 1.438(3) .
O7 C43 1.373(3) .
O7 C46 1.427(3) .
O8 C48 1.424(3) .
O8 C47 1.426(3) .
O9 C49 1.425(3) .
O9 C50 1.428(3) .
O10 C52 1.423(3) .
O10 C51 1.423(3) .
O11 C54 1.211(4) .
N1 C8 1.325(3) .
N1 C2 1.391(3) .
N1 C9 1.473(3) .
N2 C8 1.331(3) .
N2 C3 1.394(3) .
N2 C4 1.476(3) .
N3 C24 1.333(4) .
N3 C15 1.391(3) .
N3 C16 1.478(3) .
N4 C24 1.336(3) .
N4 C14 1.391(3) .
N4 C20 1.474(3) .
C1 C3 1.387(4) 2_566
C1 C2 1.393(4) .
C1 H1 0.9500 .
C2 C3 1.400(4) .
C3 C1 1.387(4) 2_566
C4 C5 1.513(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.518(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.520(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8 0.9500 .
C9 C10 1.515(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.523(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.515(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.387(4) 2_565
C13 C14 1.387(4) .
C13 H13 0.9500 .
C14 C15 1.410(4) .
C15 C13 1.387(4) 2_565
C16 C17 1.492(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.565(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.454(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.528(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.526(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.523(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24 0.9500 .
C25 C38 1.490(4) 2_565
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.385(4) .
C26 C31 1.392(4) .
C27 C28 1.395(4) .
C27 H27 0.9500 .
C28 C29 1.385(4) .
C28 H28 0.9500 .
C29 C30 1.394(4) .
C30 C31 1.371(4) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.489(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.505(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.499(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C25 1.490(4) 2_565
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C52 1.493(4) 2_566
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C45 1.376(4) .
C40 C41 1.392(4) .
C41 C42 1.386(4) .
C41 H41 0.9500 .
C42 C43 1.391(4) .
C42 H42 0.9500 .
C43 C44 1.393(4) .
C44 C45 1.387(4) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.488(4) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.498(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.498(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C39 1.493(4) 2_566
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.490(5) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.499(4) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
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
C8 N1 C2 C1 179.9(3) . .
C9 N1 C2 C1 -3.3(4) . .
C8 N1 C2 C3 1.0(3) . .
C9 N1 C2 C3 177.9(2) . .
C3 C1 C2 N1 -178.3(3) 2_566 .
C3 C1 C2 C3 0.4(4) 2_566 .
C8 N2 C3 C1 -178.7(3) . 2_566
C4 N2 C3 C1 3.8(4) . 2_566
C8 N2 C3 C2 0.9(3) . .
C4 N2 C3 C2 -176.6(2) . .
N1 C2 C3 C1 178.5(2) . 2_566
C1 C2 C3 C1 -0.5(5) . 2_566
N1 C2 C3 N2 -1.1(3) . .
C1 C2 C3 N2 179.9(2) . .
C8 N2 C4 C5 -16.4(4) . .
C3 N2 C4 C5 160.7(2) . .
N2 C4 C5 C6 -166.3(2) . .
C4 C5 C6 C7 176.5(3) . .
C2 N1 C8 N2 -0.5(3) . .
C9 N1 C8 N2 -177.4(2) . .
C3 N2 C8 N1 -0.3(3) . .
C4 N2 C8 N1 177.2(2) . .
C8 N1 C9 C10 108.1(3) . .
C2 N1 C9 C10 -68.3(3) . .
N1 C9 C10 C11 -178.5(2) . .
C9 C10 C11 C12 172.8(2) . .
C15 C13 C14 N4 178.9(3) 2_565 .
C15 C13 C14 C15 -0.7(4) 2_565 .
C24 N4 C14 C13 179.5(3) . .
C20 N4 C14 C13 -0.4(4) . .
C24 N4 C14 C15 -0.9(3) . .
C20 N4 C14 C15 179.2(2) . .
C24 N3 C15 C13 179.2(3) . 2_565
C16 N3 C15 C13 0.0(4) . 2_565
C24 N3 C15 C14 -0.3(3) . .
C16 N3 C15 C14 -179.6(2) . .
C13 C14 C15 C13 0.8(4) . 2_565
N4 C14 C15 C13 -178.9(2) . 2_565
C13 C14 C15 N3 -179.6(2) . .
N4 C14 C15 N3 0.7(3) . .
C24 N3 C16 C17 -72.1(4) . .
C15 N3 C16 C17 107.0(3) . .
N3 C16 C17 C18 -173.6(3) . .
C16 C17 C18 C19 -70.5(4) . .
C24 N4 C20 C21 -75.8(3) . .
C14 N4 C20 C21 104.2(3) . .
N4 C20 C21 C22 -177.6(2) . .
C20 C21 C22 C23 179.7(3) . .
C15 N3 C24 N4 -0.2(3) . .
C16 N3 C24 N4 179.1(2) . .
C14 N4 C24 N3 0.7(3) . .
C20 N4 C24 N3 -179.4(2) . .
C26 O1 C25 C38 177.8(2) . 2_565
C25 O1 C26 C27 0.9(4) . .
C25 O1 C26 C31 -178.6(2) . .
O1 C26 C27 C28 179.4(2) . .
C31 C26 C27 C28 -1.2(4) . .
C26 C27 C28 C29 0.0(4) . .
C32 O2 C29 C28 -2.7(4) . .
C32 O2 C29 C30 177.3(2) . .
C27 C28 C29 O2 -178.7(2) . .
C27 C28 C29 C30 1.3(4) . .
O2 C29 C30 C31 178.7(2) . .
C28 C29 C30 C31 -1.3(4) . .
C29 C30 C31 C26 0.0(4) . .
O1 C26 C31 C30 -179.3(2) . .
C27 C26 C31 C30 1.2(4) . .
C29 O2 C32 C33 -179.5(2) . .
C34 O3 C33 C32 166.0(2) . .
O2 C32 C33 O3 63.7(3) . .
C33 O3 C34 C35 -90.7(3) . .
C36 O4 C35 C34 175.3(2) . .
O3 C34 C35 O4 -70.2(3) . .
C35 O4 C36 C37 165.7(2) . .
C38 O5 C37 C36 -171.3(2) . .
O4 C36 C37 O5 60.1(3) . .
C37 O5 C38 C25 177.7(2) . 2_565
C40 O6 C39 C52 -157.0(2) . 2_566
C39 O6 C40 C45 58.1(3) . .
C39 O6 C40 C41 -126.9(3) . .
C45 C40 C41 C42 -1.1(4) . .
O6 C40 C41 C42 -176.2(2) . .
C40 C41 C42 C43 1.0(4) . .
C46 O7 C43 C42 -174.3(2) . .
C46 O7 C43 C44 6.0(4) . .
C41 C42 C43 O7 180.0(2) . .
C41 C42 C43 C44 -0.3(4) . .
O7 C43 C44 C45 179.5(3) . .
C42 C43 C44 C45 -0.2(4) . .
C41 C40 C45 C44 0.6(4) . .
O6 C40 C45 C44 175.4(2) . .
C43 C44 C45 C40 0.1(4) . .
C43 O7 C46 C47 179.7(2) . .
C48 O8 C47 C46 173.9(2) . .
O7 C46 C47 O8 -63.1(3) . .
C47 O8 C48 C49 -174.5(2) . .
C50 O9 C49 C48 -172.9(2) . .
O8 C48 C49 O9 -68.0(3) . .
C49 O9 C50 C51 172.9(2) . .
C52 O10 C51 C50 -173.1(2) . .
O9 C50 C51 O10 65.8(3) . .
C51 O10 C52 C39 -170.0(2) . 2_566
loop_
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1 PubChem 139189435
