#------------------------------------------------------------------------------
#$Date: 2019-11-07 20:38:55 +0100 (jue 07 de nov de 2019) $
#$Revision: 223567 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/34/7233426.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_7233426
loop_
_publ_author_name
'Vaganova, Tamara A.'
'Gatilov, Yurij V.'
'Benassi, Enrico'
'Chuikov, Igor P.'
'Pishchur, Denis P.'
'Malykhin, Evgenij V.'
_publ_section_title
;
 Impact of molecular packing rearrangement on solid-state fluorescence:
 polyhalogenated N-hetarylamines vs. their co-crystals with 18-crown-6
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5931
_journal_paper_doi               10.1039/C9CE00645A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '2(C20 H14 F3 N3), C12 H24 O6'
_chemical_formula_sum            'C52 H52 F6 N6 O6'
_chemical_formula_weight         970.99
_chemical_melting_point          427
_chemical_name_systematic
;
N4-[(9-anthracenyl)methyl]-2,4-diamino-3,5,6-trifluoropyridine 18-crown-6, 
associate 2:1
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-22 deposited with the CCDC.    2019-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.930(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8794(6)
_cell_length_b                   13.2887(6)
_cell_length_c                   11.5020(4)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.36
_cell_volume                     2397.69(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48173
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.886
_diffrn_reflns_theta_min         1.298
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9255
_exptl_absorpt_correction_T_min  0.8706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.370
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0445
_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)+(0.0579P)²+0.9275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4296
_reflns_number_total             5726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00645a2.cif
_cod_data_source_block           2Hxcr-m9882
_cod_depositor_comments
'Adding full bibliography for 7233421--7233432.cif.'
_cod_database_code               7233426
_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.
;
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
F1 F 0.23273(7) 0.39844(9) 1.01233(8) 0.0669(3) Uani 1 1 d . .
N1 N 0.12034(8) 0.51728(10) 0.75388(11) 0.0460(3) Uani 1 1 d . .
C1 C 0.14313(9) 0.48793(10) 0.86623(12) 0.0379(3) Uani 1 1 d . .
F2 F 0.27719(7) 0.38796(8) 0.61411(8) 0.0630(3) Uani 1 1 d . .
N2 N 0.09978(10) 0.52513(12) 0.94820(13) 0.0534(4) Uani 1 1 d . .
H2A H 0.0575(13) 0.5630(15) 0.9251(17) 0.059(5) Uiso 1 1 d . .
H2B H 0.1112(13) 0.5029(14) 1.020(2) 0.064(6) Uiso 1 1 d . .
C2 C 0.21260(9) 0.42321(11) 0.89682(11) 0.0380(3) Uani 1 1 d . .
F3 F 0.14119(9) 0.51198(10) 0.56490(9) 0.0809(4) Uani 1 1 d . .
C3 C 0.26126(8) 0.38768(10) 0.81560(12) 0.0365(3) Uani 1 1 d . .
N3 N 0.33202(9) 0.32799(12) 0.83898(13) 0.0555(4) Uani 1 1 d . .
H3 H 0.3525(13) 0.3094(15) 0.7767(18) 0.065(6) Uiso 1 1 d . .
C4 C 0.23443(9) 0.42086(11) 0.70070(12) 0.0409(3) Uani 1 1 d . .
C5 C 0.16634(11) 0.48306(12) 0.67736(13) 0.0466(4) Uani 1 1 d . .
C6 C 0.35939(11) 0.27220(15) 0.94708(16) 0.0584(5) Uani 1 1 d . .
H6A H 0.3146 0.2265 0.9619 0.070 Uiso 1 1 calc R U
H6B H 0.3708 0.3184 1.0129 0.070 Uiso 1 1 calc R U
C7 C 0.35219(12) 0.08106(16) 0.8188(2) 0.0692(5) Uani 1 1 d . .
H7 H 0.3024 0.1168 0.8231 0.083 Uiso 1 1 calc R U
C8 C 0.34713(16) -0.00722(19) 0.7606(2) 0.0849(7) Uani 1 1 d . .
H8 H 0.2943 -0.0306 0.7245 0.102 Uiso 1 1 calc R U
C9 C 0.42088(18) -0.06473(19) 0.7535(2) 0.0894(7) Uani 1 1 d . .
H9 H 0.4165 -0.1261 0.7142 0.107 Uiso 1 1 calc R U
C10A C 0.50651(11) 0.06360(14) 0.86453(17) 0.0561(4) Uani 1 1 d . .
C10 C 0.49750(15) -0.03030(17) 0.8041(2) 0.0787(6) Uani 1 1 d . .
H10 H 0.5458 -0.0688 0.7996 0.094 Uiso 1 1 calc R U
C11 C 0.67609(14) 0.2324(2) 1.0195(3) 0.0936(8) Uani 1 1 d . .
H11 H 0.7246 0.1954 1.0116 0.112 Uiso 1 1 calc R U
C12 C 0.6845(2) 0.3211(2) 1.0759(3) 0.1142(11) Uani 1 1 d . .
H12 H 0.7384 0.3449 1.1068 0.137 Uiso 1 1 calc R U
C13 C 0.6122(2) 0.3776(2) 1.0881(3) 0.1082(9) Uani 1 1 d . .
H13 H 0.6188 0.4391 1.1272 0.130 Uiso 1 1 calc R U
C14A C 0.51993(11) 0.25113(13) 0.98372(15) 0.0557(4) Uani 1 1 d . .
C14 C 0.53317(17) 0.34533(17) 1.0447(2) 0.0797(6) Uani 1 1 d . .
H14 H 0.4864 0.3848 1.0545 0.096 Uiso 1 1 calc R U
C15 C 0.43923(10) 0.21336(13) 0.93537(15) 0.0508(4) Uani 1 1 d . .
C15A C 0.43154(10) 0.12120(13) 0.87388(15) 0.0505(4) Uani 1 1 d . .
C16A C 0.59407(11) 0.19347(15) 0.97135(18) 0.0622(5) Uani 1 1 d . .
C16 C 0.58508(11) 0.10190(15) 0.91412(19) 0.0662(5) Uani 1 1 d . .
H16 H 0.6337 0.0644 0.9086 0.079 Uiso 1 1 calc R U
O1 O 0.03959(8) 0.68147(9) 1.12216(11) 0.0597(3) Uani 1 1 d . .
O2 O -0.03959(8) 0.68021(9) 0.87973(11) 0.0587(3) Uani 1 1 d . .
O3 O -0.11905(8) 0.50198(10) 0.78189(10) 0.0585(3) Uani 1 1 d . .
C17 C 0.04016(13) 0.76275(13) 1.0434(2) 0.0687(5) Uani 1 1 d . .
H17A H 0.0886 0.7567 1.0018 0.082 Uiso 1 1 calc R U
H17B H 0.0454 0.8256 1.0868 0.082 Uiso 1 1 calc R U
C18 C -0.04019(13) 0.76273(13) 0.95769(19) 0.0669(5) Uani 1 1 d . .
H18A H -0.0887 0.7574 0.9992 0.080 Uiso 1 1 calc R U
H18B H -0.0452 0.8252 0.9135 0.080 Uiso 1 1 calc R U
C19 C -0.10994(12) 0.68026(16) 0.78781(16) 0.0635(5) Uani 1 1 d . .
H19A H -0.1085 0.7400 0.7397 0.076 Uiso 1 1 calc R U
H19B H -0.1627 0.6806 0.8204 0.076 Uiso 1 1 calc R U
C20 C -0.10548(12) 0.58860(17) 0.71502(14) 0.0643(5) Uani 1 1 d . .
H20A H -0.1485 0.5920 0.6454 0.077 Uiso 1 1 calc R U
H20B H -0.0500 0.5846 0.6899 0.077 Uiso 1 1 calc R U
C21 C -0.11125(15) 0.41207(18) 0.71778(16) 0.0744(6) Uani 1 1 d . .
H21A H -0.0574 0.4121 0.6879 0.089 Uiso 1 1 calc R U
H21B H -0.1569 0.4084 0.6512 0.089 Uiso 1 1 calc R U
C22 C -0.11543(14) 0.32360(17) 0.79517(19) 0.0740(6) Uani 1 1 d . .
H22A H -0.1643 0.3296 0.8360 0.089 Uiso 1 1 calc R U
H22B H -0.1219 0.2626 0.7483 0.089 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 0.0033 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
C5 N1 C1 116.76(12) . .
N1 C1 N2 118.45(13) . .
N1 C1 C2 120.26(12) . .
N2 C1 C2 121.25(13) . .
C1 N2 H2A 117.7(13) . .
C1 N2 H2B 119.1(13) . .
H2A N2 H2B 122.5(19) . .
F1 C2 C3 120.42(12) . .
F1 C2 C1 116.83(12) . .
C3 C2 C1 122.71(12) . .
N3 C3 C2 126.35(13) . .
N3 C3 C4 119.35(12) . .
C2 C3 C4 114.27(12) . .
C3 N3 C6 126.22(13) . .
C3 N3 H3 113.9(13) . .
C6 N3 H3 117.4(13) . .
C5 C4 F2 121.63(13) . .
C5 C4 C3 119.83(12) . .
F2 C4 C3 118.53(13) . .
N1 C5 F3 115.62(13) . .
N1 C5 C4 126.17(13) . .
F3 C5 C4 118.19(13) . .
N3 C6 C15 109.30(13) . .
N3 C6 H6A 109.8 . .
C15 C6 H6A 109.8 . .
N3 C6 H6B 109.8 . .
C15 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
C8 C7 C15A 121.88(19) . .
C8 C7 H7 119.1 . .
C15A C7 H7 119.1 . .
C7 C8 C9 120.9(2) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C10 C9 C8 119.6(2) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C16 C10A C10 122.57(17) . .
C16 C10A C15A 118.57(17) . .
C10 C10A C15A 118.86(17) . .
C9 C10 C10A 121.6(2) . .
C9 C10 H10 119.2 . .
C10A C10 H10 119.2 . .
C12 C11 C16A 121.4(2) . .
C12 C11 H11 119.3 . .
C16A C11 H11 119.3 . .
C11 C12 C13 119.9(2) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 121.6(3) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C15 C14A C16A 118.85(17) . .
C15 C14A C14 124.03(17) . .
C16A C14A C14 117.11(18) . .
C13 C14 C14A 121.1(2) . .
C13 C14 H14 119.4 . .
C14A C14 H14 119.4 . .
C14A C15 C15A 120.69(14) . .
C14A C15 C6 120.29(17) . .
C15A C15 C6 119.01(16) . .
C15 C15A C7 123.41(16) . .
C15 C15A C10A 119.55(15) . .
C7 C15A C10A 117.04(17) . .
C16 C16A C11 121.60(19) . .
C16 C16A C14A 119.60(17) . .
C11 C16A C14A 118.8(2) . .
C16A C16 C10A 122.68(16) . .
C16A C16 H16 118.7 . .
C10A C16 H16 118.7 . .
C17 O1 C22 112.23(16) . 3_567
C19 O2 C18 112.99(14) . .
C20 O3 C21 111.61(14) . .
O1 C17 C18 109.60(15) . .
O1 C17 H17A 109.8 . .
C18 C17 H17A 109.8 . .
O1 C17 H17B 109.8 . .
C18 C17 H17B 109.8 . .
H17A C17 H17B 108.2 . .
O2 C18 C17 109.28(14) . .
O2 C18 H18A 109.8 . .
C17 C18 H18A 109.8 . .
O2 C18 H18B 109.8 . .
C17 C18 H18B 109.8 . .
H18A C18 H18B 108.3 . .
O2 C19 C20 108.65(13) . .
O2 C19 H19A 110.0 . .
C20 C19 H19A 110.0 . .
O2 C19 H19B 110.0 . .
C20 C19 H19B 110.0 . .
H19A C19 H19B 108.3 . .
O3 C20 C19 109.57(13) . .
O3 C20 H20A 109.8 . .
C19 C20 H20A 109.8 . .
O3 C20 H20B 109.8 . .
C19 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
O3 C21 C22 109.88(15) . .
O3 C21 H21A 109.7 . .
C22 C21 H21A 109.7 . .
O3 C21 H21B 109.7 . .
C22 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
O1 C22 C21 109.17(17) 3_567 .
O1 C22 H22A 109.8 3_567 .
C21 C22 H22A 109.8 . .
O1 C22 H22B 109.8 3_567 .
C21 C22 H22B 109.8 . .
H22A C22 H22B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C2 1.3580(16) .
N1 C5 1.310(2) .
N1 C1 1.3445(18) .
C1 N2 1.3450(18) .
C1 C2 1.4000(19) .
F2 C4 1.3616(15) .
N2 H2A 0.85(2) .
N2 H2B 0.87(2) .
C2 C3 1.3844(18) .
F3 C5 1.3491(17) .
C3 N3 1.3676(18) .
C3 C4 1.396(2) .
N3 C6 1.455(2) .
N3 H3 0.87(2) .
C4 C5 1.354(2) .
C6 C15 1.513(2) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.347(3) .
C7 C15A 1.423(3) .
C7 H7 0.9300 .
C8 C9 1.411(4) .
C8 H8 0.9300 .
C9 C10 1.345(3) .
C9 H9 0.9300 .
C10A C16 1.386(3) .
C10A C10 1.425(3) .
C10A C15A 1.433(2) .
C10 H10 0.9300 .
C11 C12 1.342(4) .
C11 C16A 1.431(3) .
C11 H11 0.9300 .
C12 C13 1.398(4) .
C12 H12 0.9300 .
C13 C14 1.346(4) .
C13 H13 0.9300 .
C14A C15 1.408(2) .
C14A C16A 1.430(2) .
C14A C14 1.434(3) .
C14 H14 0.9300 .
C15 C15A 1.410(2) .
C16A C16 1.380(3) .
C16 H16 0.9300 .
O1 C17 1.411(2) .
O1 C22 1.415(2) 3_567
O2 C19 1.414(2) .
O2 C18 1.418(2) .
O3 C20 1.419(2) .
O3 C21 1.419(2) .
C17 C18 1.486(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.486(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.482(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O1 1.415(2) 3_567
C22 H22A 0.9700 .
C22 H22B 0.9700 .
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
C5 N1 C1 N2 177.05(15) . .
C5 N1 C1 C2 -0.5(2) . .
N1 C1 C2 F1 178.79(13) . .
N2 C1 C2 F1 1.3(2) . .
N1 C1 C2 C3 0.9(2) . .
N2 C1 C2 C3 -176.62(15) . .
F1 C2 C3 N3 -0.9(2) . .
C1 C2 C3 N3 177.00(15) . .
F1 C2 C3 C4 -178.65(13) . .
C1 C2 C3 C4 -0.8(2) . .
C2 C3 N3 C6 14.5(3) . .
C4 C3 N3 C6 -167.84(17) . .
N3 C3 C4 C5 -177.52(15) . .
C2 C3 C4 C5 0.4(2) . .
N3 C3 C4 F2 3.5(2) . .
C2 C3 C4 F2 -178.50(13) . .
C1 N1 C5 F3 178.75(14) . .
C1 N1 C5 C4 0.2(3) . .
F2 C4 C5 N1 178.75(15) . .
C3 C4 C5 N1 -0.1(3) . .
F2 C4 C5 F3 0.2(2) . .
C3 C4 C5 F3 -178.70(14) . .
C3 N3 C6 C15 178.29(16) . .
C15A C7 C8 C9 1.1(4) . .
C7 C8 C9 C10 -1.0(4) . .
C8 C9 C10 C10A -0.4(4) . .
C16 C10A C10 C9 -178.0(2) . .
C15A C10A C10 C9 1.6(3) . .
C16A C11 C12 C13 -0.2(5) . .
C11 C12 C13 C14 0.2(5) . .
C12 C13 C14 C14A -0.1(5) . .
C15 C14A C14 C13 -179.4(2) . .
C16A C14A C14 C13 0.1(3) . .
C16A C14A C15 C15A -1.2(2) . .
C14 C14A C15 C15A 178.32(17) . .
C16A C14A C15 C6 179.84(16) . .
C14 C14A C15 C6 -0.7(3) . .
N3 C6 C15 C14A 98.6(2) . .
N3 C6 C15 C15A -80.4(2) . .
C14A C15 C15A C7 -177.28(17) . .
C6 C15 C15A C7 1.7(2) . .
C14A C15 C15A C10A 2.4(2) . .
C6 C15 C15A C10A -178.55(15) . .
C8 C7 C15A C15 179.9(2) . .
C8 C7 C15A C10A 0.2(3) . .
C16 C10A C15A C15 -1.6(3) . .
C10 C10A C15A C15 178.76(18) . .
C16 C10A C15A C7 178.11(18) . .
C10 C10A C15A C7 -1.5(3) . .
C12 C11 C16A C16 -179.5(3) . .
C12 C11 C16A C14A 0.2(4) . .
C15 C14A C16A C16 -0.9(3) . .
C14 C14A C16A C16 179.57(19) . .
C15 C14A C16A C11 179.40(19) . .
C14 C14A C16A C11 -0.1(3) . .
C11 C16A C16 C10A -178.6(2) . .
C14A C16A C16 C10A 1.7(3) . .
C10 C10A C16 C16A 179.1(2) . .
C15A C10A C16 C16A -0.5(3) . .
C22 O1 C17 C18 178.89(15) 3_567 .
C19 O2 C18 C17 -174.03(15) . .
O1 C17 C18 O2 -70.60(19) . .
C18 O2 C19 C20 -177.28(15) . .
C21 O3 C20 C19 -177.14(15) . .
O2 C19 C20 O3 67.35(18) . .
C20 O3 C21 C22 173.19(16) . .
O3 C21 C22 O1 -71.2(2) . 3_567
