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#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/28/7122848.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_7122848
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         'C36 H44 O10, C12 H16 N4, 2(F6 P)'
_chemical_formula_sum            'C48 H60 F12 N4 O10 P2'
_chemical_formula_weight         1142.94
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.7748(2)
_cell_length_b                   22.7748(2)
_cell_length_c                   22.9902(3)
_cell_measurement_reflns_used    8167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.417
_cell_measurement_theta_min      2.731
_cell_volume                     11924.8(2)
_computing_cell_refinement       APEX2
_computing_data_reduction
;
SAINT (Bruker, 2009) and XPREP (Bruker, 2009)
;
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.1089
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.961
_diffrn_reflns_theta_min         2.731
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.208
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 1820 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.511(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0623
_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)+(0.1382P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1866
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4530
_reflns_number_total             5414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09936g2.cif
_cod_data_source_block           10rfs09_squeezed
_cod_original_cell_volume        11924.8(3)
_cod_database_code               7122848
_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'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'-y, -x+1/2, z+1/4'
'y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'-y+1/2, -x+1, z+3/4'
'y+1/2, x+1, z+3/4'
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
_atom_site_refinement_flags_occupancy
P1 P 0.37414(8) 0.2500 0.1250 0.0352(4) Uani 1 2 d S T P
P2 P 0.2500 0.38648(10) 0.3750 0.0662(7) Uani 1 2 d S T P
F1 F 0.42359(14) 0.29355(13) 0.10073(13) 0.0448(7) Uani 1 1 d . . .
F2 F 0.37418(15) 0.21544(13) 0.06442(12) 0.0465(7) Uani 1 1 d . . .
F3 F 0.32458(14) 0.29333(15) 0.10072(13) 0.0479(7) Uani 1 1 d . . .
F4 F 0.2077(3) 0.3374(2) 0.3484(3) 0.121(2) Uani 1 1 d . . .
F5 F 0.2891(3) 0.3837(4) 0.3192(3) 0.132(2) Uani 1 1 d . . .
F6 F 0.2103(3) 0.4351(2) 0.3460(2) 0.1052(19) Uani 1 1 d . . .
O1 O 0.42074(19) 0.1680(2) 0.46398(19) 0.0595(11) Uani 1 1 d D . .
O2 O 0.4065(4) 0.1802(3) 0.5874(3) 0.122(3) Uani 1 1 d D . .
O3 O 0.13411(16) 0.08484(13) 0.52549(16) 0.0408(8) Uani 1 1 d . . .
O4 O 0.20741(17) 0.06378(17) 0.62809(17) 0.0504(9) Uani 1 1 d D . .
O5 O 0.3222(2) 0.1074(3) 0.6441(2) 0.0920(19) Uani 1 1 d D . .
N1 N 0.26719(19) 0.1769(2) 0.48238(19) 0.0443(10) Uani 1 1 d . . .
N2 N 0.26860(18) 0.0816(2) 0.48182(19) 0.0438(10) Uani 1 1 d . . .
C1 C 0.2500 0.0649(3) 0.3750 0.0391(15) Uani 1 2 d S T P
H1 H 0.2500 0.0232 0.3750 0.047 Uiso 1 2 calc R U P
C2 C 0.25847(19) 0.0980(2) 0.4238(2) 0.0358(10) Uani 1 1 d . . .
C3 C 0.2582(2) 0.1597(2) 0.4248(2) 0.0339(10) Uani 1 1 d . . .
C4 C 0.2500 0.1945(3) 0.3750 0.0363(14) Uani 1 2 d S T P
H4 H 0.2500 0.2362 0.3750 0.044 Uiso 1 2 calc R U P
C5 C 0.2667(3) 0.2383(3) 0.5028(3) 0.0592(16) Uani 1 1 d . . .
H5A H 0.2267 0.2540 0.5003 0.089 Uiso 1 1 calc R U .
H5B H 0.2930 0.2619 0.4785 0.089 Uiso 1 1 calc R U .
H5C H 0.2801 0.2398 0.5433 0.089 Uiso 1 1 calc R U .
C6 C 0.2730(2) 0.1295(3) 0.5139(2) 0.0497(13) Uani 1 1 d . . .
H6 H 0.2796 0.1295 0.5547 0.060 Uiso 1 1 calc R U .
C7 C 0.2739(3) 0.0212(3) 0.5017(3) 0.0568(15) Uani 1 1 d . . .
H7A H 0.3127 0.0059 0.4912 0.085 Uiso 1 1 calc R U .
H7B H 0.2435 -0.0029 0.4832 0.085 Uiso 1 1 calc R U .
H7C H 0.2691 0.0197 0.5440 0.085 Uiso 1 1 calc R U .
C8 C 0.3798(2) 0.0750(2) 0.2821(3) 0.0409(12) Uani 1 1 d . . .
C9 C 0.3878(2) 0.0212(2) 0.3070(3) 0.0465(13) Uani 1 1 d . . .
H9 H 0.3846 -0.0136 0.2844 0.056 Uiso 1 1 calc R U .
C10 C 0.4008(2) 0.0185(2) 0.3659(3) 0.0571(16) Uani 1 1 d . . .
H10 H 0.4060 -0.0189 0.3834 0.069 Uiso 1 1 calc R U .
C11 C 0.4064(2) 0.0670(3) 0.3998(3) 0.0528(15) Uani 1 1 d . . .
H11 H 0.4147 0.0630 0.4401 0.063 Uiso 1 1 calc R U .
C12 C 0.39983(18) 0.1237(2) 0.3750(3) 0.0417(11) Uani 1 1 d . . .
C13 C 0.38572(18) 0.1280(2) 0.3149(2) 0.0356(10) Uani 1 1 d . . .
C14 C 0.3799(2) 0.1840(2) 0.2881(2) 0.0369(10) Uani 1 1 d . . .
H14 H 0.3717 0.1869 0.2476 0.044 Uiso 1 1 calc R U .
C15 C 0.3861(2) 0.2336(2) 0.3214(3) 0.0443(12) Uani 1 1 d . . .
H15 H 0.3805 0.2711 0.3040 0.053 Uiso 1 1 calc R U .
C16 C 0.4008(2) 0.2300(2) 0.3808(3) 0.0490(13) Uani 1 1 d . . .
H16 H 0.4066 0.2648 0.4029 0.059 Uiso 1 1 calc R U .
C17 C 0.4067(2) 0.1761(3) 0.4066(2) 0.0441(12) Uani 1 1 d . . .
C18 C 0.4336(4) 0.2188(4) 0.4975(3) 0.088(3) Uani 1 1 d D . .
H18A H 0.3978 0.2434 0.5006 0.105 Uiso 1 1 calc R U .
H18B H 0.4641 0.2422 0.4774 0.105 Uiso 1 1 calc R U .
C19 C 0.4543(5) 0.2038(6) 0.5562(4) 0.114(4) Uani 1 1 d D . .
H19A H 0.4865 0.1746 0.5539 0.136 Uiso 1 1 calc R U .
H19B H 0.4694 0.2393 0.5761 0.136 Uiso 1 1 calc R U .
C20 C 0.4184(6) 0.1213(6) 0.5910(6) 0.151(6) Uani 1 1 d D . .
H20A H 0.4612 0.1143 0.5947 0.181 Uiso 1 1 calc R U .
H20B H 0.4036 0.1002 0.5564 0.181 Uiso 1 1 calc R U .
C25 C 0.1292(3) 0.0363(2) 0.5658(3) 0.0501(13) Uani 1 1 d D . .
H25A H 0.1558 0.0040 0.5541 0.060 Uiso 1 1 calc R U .
H25B H 0.0885 0.0212 0.5663 0.060 Uiso 1 1 calc R U .
C24 C 0.1459(2) 0.0591(2) 0.6244(3) 0.0490(13) Uani 1 1 d D . .
H24A H 0.1277 0.0980 0.6308 0.059 Uiso 1 1 calc R U .
H24B H 0.1313 0.0320 0.6549 0.059 Uiso 1 1 calc R U .
C23 C 0.2253(3) 0.0931(4) 0.6807(2) 0.072(2) Uani 1 1 d D . .
H23A H 0.2031 0.0776 0.7144 0.086 Uiso 1 1 calc R U .
H23B H 0.2179 0.1358 0.6777 0.086 Uiso 1 1 calc R U .
C22 C 0.2888(3) 0.0819(5) 0.6882(3) 0.104(4) Uani 1 1 d D . .
H22A H 0.3016 0.0977 0.7262 0.124 Uiso 1 1 calc R U .
H22B H 0.2957 0.0390 0.6885 0.124 Uiso 1 1 calc R U .
C21 C 0.3860(4) 0.1021(6) 0.6458(5) 0.113(4) Uani 1 1 d D . .
H21A H 0.3961 0.0606 0.6537 0.136 Uiso 1 1 calc R U .
H21B H 0.4008 0.1257 0.6788 0.136 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
F3 P1 F2 90.02(17) 5 5
F3 P1 F3 90.3(3) 5 .
F2 P1 F3 90.04(16) 5 .
F3 P1 F2 90.04(16) 5 .
F2 P1 F2 179.9(3) 5 .
F3 P1 F2 90.02(17) . .
F3 P1 F1 89.58(16) 5 5
F2 P1 F1 90.05(16) 5 5
F3 P1 F1 179.8(2) . 5
F2 P1 F1 89.89(17) . 5
F3 P1 F1 179.8(2) 5 .
F2 P1 F1 89.90(17) 5 .
F3 P1 F1 89.58(16) . .
F2 P1 F1 90.05(16) . .
F1 P1 F1 90.6(2) 5 .
F5 P2 F5 175.4(6) 14_545 .
F5 P2 F6 90.5(4) 14_545 14_545
F5 P2 F6 92.7(4) . 14_545
F5 P2 F6 92.7(4) 14_545 .
F5 P2 F6 90.5(4) . .
F6 P2 F6 90.8(4) 14_545 .
F5 P2 F4 86.6(4) 14_545 .
F5 P2 F4 90.1(4) . .
F6 P2 F4 177.2(4) 14_545 .
F6 P2 F4 89.1(3) . .
F5 P2 F4 90.1(4) 14_545 14_545
F5 P2 F4 86.7(4) . 14_545
F6 P2 F4 89.1(3) 14_545 14_545
F6 P2 F4 177.2(4) . 14_545
F4 P2 F4 91.2(5) . 14_545
C17 O1 C18 117.3(5) . .
C20 O2 C19 104.5(10) . .
C8 O3 C25 118.3(4) 14_545 .
C24 O4 C23 111.5(5) . .
C22 O5 C21 119.4(6) . .
C6 N1 C3 108.0(5) . .
C6 N1 C5 127.4(5) . .
C3 N1 C5 124.6(5) . .
C6 N2 C2 108.9(5) . .
C6 N2 C7 126.8(5) . .
C2 N2 C7 124.3(5) . .
C2 C1 C2 112.9(6) 14_545 .
C2 C1 H1 123.5 14_545 .
C2 C1 H1 123.5 . .
C1 C2 N2 131.0(5) . .
C1 C2 C3 124.4(5) . .
N2 C2 C3 104.6(4) . .
N1 C3 C4 129.3(5) . .
N1 C3 C2 107.2(4) . .
C4 C3 C2 123.5(5) . .
C3 C4 C3 111.3(6) 14_545 .
C3 C4 H4 124.4 14_545 .
C3 C4 H4 124.4 . .
N1 C5 H5A 109.5 . .
N1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 N2 111.4(5) . .
N1 C6 H6 124.3 . .
N2 C6 H6 124.3 . .
N2 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 O3 125.2(5) . 14_545
C9 C8 C13 121.7(5) . .
O3 C8 C13 113.0(4) 14_545 .
C8 C9 C10 118.4(5) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
C11 C10 C9 123.0(5) . .
C11 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
C10 C11 C12 119.9(6) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C17 C12 C11 123.5(5) . .
C17 C12 C13 117.9(4) . .
C11 C12 C13 118.6(5) . .
C12 C13 C14 120.4(5) . .
C12 C13 C8 118.3(4) . .
C14 C13 C8 121.2(5) . .
C15 C14 C13 119.1(5) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 121.2(5) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C17 C16 C15 119.7(5) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 O1 124.1(5) . .
C16 C17 C12 121.8(5) . .
O1 C17 C12 114.1(5) . .
O1 C18 C19 111.9(9) . .
O1 C18 H18A 109.2 . .
C19 C18 H18A 109.2 . .
O1 C18 H18B 109.2 . .
C19 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
O2 C19 C18 107.9(8) . .
O2 C19 H19A 110.1 . .
C18 C19 H19A 110.1 . .
O2 C19 H19B 110.1 . .
C18 C19 H19B 110.1 . .
H19A C19 H19B 108.4 . .
O2 C20 C21 103.6(10) . .
O2 C20 H20A 111.0 . .
C21 C20 H20A 111.0 . .
O2 C20 H20B 111.0 . .
C21 C20 H20B 111.0 . .
H20A C20 H20B 109.0 . .
O3 C25 C24 107.1(4) . .
O3 C25 H25A 110.3 . .
C24 C25 H25A 110.3 . .
O3 C25 H25B 110.3 . .
C24 C25 H25B 110.3 . .
H25A C25 H25B 108.5 . .
O4 C24 C25 109.5(4) . .
O4 C24 H24A 109.8 . .
C25 C24 H24A 109.8 . .
O4 C24 H24B 109.8 . .
C25 C24 H24B 109.8 . .
H24A C24 H24B 108.2 . .
O4 C23 C22 107.1(6) . .
O4 C23 H23A 110.3 . .
C22 C23 H23A 110.3 . .
O4 C23 H23B 110.3 . .
C22 C23 H23B 110.3 . .
H23A C23 H23B 108.5 . .
O5 C22 C23 112.1(6) . .
O5 C22 H22A 109.2 . .
C23 C22 H22A 109.2 . .
O5 C22 H22B 109.2 . .
C23 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
O5 C21 C20 115.9(9) . .
O5 C21 H21A 108.3 . .
C20 C21 H21A 108.3 . .
O5 C21 H21B 108.3 . .
C20 C21 H21B 108.3 . .
H21A C21 H21B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F3 1.600(3) 5
P1 F2 1.600(3) 5
P1 F3 1.600(3) .
P1 F2 1.600(3) .
P1 F1 1.601(3) 5
P1 F1 1.601(3) .
P2 F5 1.563(6) 14_545
P2 F5 1.563(6) .
P2 F6 1.577(5) 14_545
P2 F6 1.577(5) .
P2 F4 1.597(6) .
P2 F4 1.597(6) 14_545
O1 C17 1.370(7) .
O1 C18 1.422(9) .
O2 C20 1.370(14) .
O2 C19 1.411(12) .
O3 C8 1.381(7) 14_545
O3 C25 1.446(6) .
O4 C24 1.408(7) .
O4 C23 1.442(8) .
O5 C22 1.394(9) .
O5 C21 1.460(11) .
N1 C6 1.308(8) .
N1 C3 1.397(7) .
N1 C5 1.475(8) .
N2 C6 1.320(8) .
N2 C2 1.404(7) .
N2 C7 1.456(7) .
C1 C2 1.366(6) 14_545
C1 C2 1.366(6) .
C1 H1 0.9500 .
C2 C3 1.405(7) .
C3 C4 1.404(6) .
C4 C3 1.404(6) 14_545
C4 H4 0.9500 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.364(7) .
C8 O3 1.381(7) 14_545
C8 C13 1.429(7) .
C9 C10 1.389(10) .
C9 H9 0.9500 .
C10 C11 1.357(10) .
C10 H10 0.9500 .
C11 C12 1.419(7) .
C11 H11 0.9500 .
C12 C17 1.407(8) .
C12 C13 1.420(8) .
C13 C14 1.422(7) .
C14 C15 1.374(7) .
C14 H14 0.9500 .
C15 C16 1.409(9) .
C15 H15 0.9500 .
C16 C17 1.370(8) .
C16 H16 0.9500 .
C18 C19 1.471(10) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.523(13) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C25 C24 1.494(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C23 C22 1.478(10) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
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
C6 H6 O5 0.95 2.33 3.235(7) 159.6
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
C2 C1 C2 N2 -179.9(6) 14_545 .
C2 C1 C2 C3 0.4(3) 14_545 .
C6 N2 C2 C1 -178.8(4) . .
C7 N2 C2 C1 1.9(8) . .
C6 N2 C2 C3 0.9(5) . .
C7 N2 C2 C3 -178.4(5) . .
C6 N1 C3 C4 -179.7(4) . .
C5 N1 C3 C4 3.3(8) . .
C6 N1 C3 C2 0.6(6) . .
C5 N1 C3 C2 -176.5(5) . .
C1 C2 C3 N1 178.8(4) . .
N2 C2 C3 N1 -0.9(5) . .
C1 C2 C3 C4 -0.9(7) . .
N2 C2 C3 C4 179.4(3) . .
N1 C3 C4 C3 -179.3(6) . 14_545
C2 C3 C4 C3 0.4(3) . 14_545
C3 N1 C6 N2 0.0(6) . .
C5 N1 C6 N2 176.9(5) . .
C2 N2 C6 N1 -0.5(6) . .
C7 N2 C6 N1 178.7(5) . .
O3 C8 C9 C10 -179.0(4) 14_545 .
C13 C8 C9 C10 1.3(7) . .
C8 C9 C10 C11 -0.6(8) . .
C9 C10 C11 C12 -1.0(9) . .
C10 C11 C12 C17 -178.0(5) . .
C10 C11 C12 C13 1.9(7) . .
C17 C12 C13 C14 1.1(6) . .
C11 C12 C13 C14 -178.8(4) . .
C17 C12 C13 C8 178.7(4) . .
C11 C12 C13 C8 -1.1(6) . .
C9 C8 C13 C12 -0.5(6) . .
O3 C8 C13 C12 179.8(4) 14_545 .
C9 C8 C13 C14 177.2(5) . .
O3 C8 C13 C14 -2.6(6) 14_545 .
C12 C13 C14 C15 -2.1(6) . .
C8 C13 C14 C15 -179.7(4) . .
C13 C14 C15 C16 2.9(7) . .
C14 C15 C16 C17 -2.6(8) . .
C15 C16 C17 O1 -179.9(5) . .
C15 C16 C17 C12 1.5(8) . .
C18 O1 C17 C16 -4.2(8) . .
C18 O1 C17 C12 174.5(6) . .
C11 C12 C17 C16 179.1(5) . .
C13 C12 C17 C16 -0.8(7) . .
C11 C12 C17 O1 0.4(7) . .
C13 C12 C17 O1 -179.5(4) . .
C17 O1 C18 C19 -173.6(7) . .
C20 O2 C19 C18 107.1(12) . .
O1 C18 C19 O2 -69.5(12) . .
C19 O2 C20 C21 153.8(9) . .
C8 O3 C25 C24 -179.2(4) 14_545 .
C23 O4 C24 C25 172.0(5) . .
O3 C25 C24 O4 -77.5(5) . .
C24 O4 C23 C22 165.1(6) . .
C21 O5 C22 C23 178.1(9) . .
O4 C23 C22 O5 65.0(11) . .
C22 O5 C21 C20 169.4(11) . .
O2 C20 C21 O5 64.0(14) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139189438
