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#$Date: 2023-03-07 12:09:50 +0200 (Tue, 07 Mar 2023) $
#$Revision: 281699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/68/8106864.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_8106864
loop_
_publ_author_name
'Barakat, Assem'
'Ghabbour, Hazem A.'
'Al-Majid, Abdullah Mohammed'
'Quah, Ching-Kheng'
'Fun, Hoong-Kun'
_publ_section_title
;
 Crystal structure of
 5,5′-((4-(trifluoromethyl)phenyl)methylene)bis(1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione)
 -- diethylamine -- dichloromethane (1/1/1) C25H32Cl2F3N5O6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              321
_journal_page_last               323
_journal_paper_doi               10.1515/ncrs-2015-0170
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C25 H30 Cl2 F3 N5 O6'
_chemical_formula_weight         624.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0768(4)
_cell_length_b                   15.6620(5)
_cell_length_c                   16.6830(5)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.44
_cell_volume                     2894.25(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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus micro tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            93047
_diffrn_reflns_theta_full        32.63
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.9336
_exptl_absorpt_correction_T_min  0.8246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         10576
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0917P)²+0.8523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                9190
_reflns_number_total             10576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0170_suppl.cif
_cod_data_source_block           a
_cod_database_code               8106864
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1A F 0.6807(19) -0.3605(18) 0.435(2) 0.072(5) Uani 0.31(4) 1 d PD A 1
F2A F 0.8736(12) -0.3624(9) 0.4596(10) 0.033(2) Uani 0.31(4) 1 d PD A 1
F3A F 0.747(4) -0.3919(10) 0.5501(18) 0.083(5) Uani 0.31(4) 1 d PD A 1
F1B F 0.6684(9) -0.3688(7) 0.4590(9) 0.080(3) Uani 0.69(4) 1 d PD A 2
F2B F 0.8592(10) -0.3588(5) 0.4530(5) 0.0537(18) Uani 0.69(4) 1 d PD A 2
F3B F 0.7733(5) -0.3919(5) 0.5630(4) 0.0392(12) Uani 0.69(4) 1 d PD A 2
O1 O 0.67621(10) 0.04905(7) 0.42100(6) 0.0225(2) Uani 1 1 d . . .
O2 O 0.95608(12) 0.26080(8) 0.40294(8) 0.0281(2) Uani 1 1 d . . .
O3 O 0.91358(12) 0.12902(9) 0.64371(7) 0.0287(2) Uani 1 1 d . . .
O4 O 0.68464(12) 0.04225(12) 0.75685(8) 0.0372(3) Uani 1 1 d . . .
O5 O 0.28419(14) 0.09616(12) 0.72778(11) 0.0453(4) Uani 1 1 d . . .
O6 O 0.49417(11) 0.03307(8) 0.50329(7) 0.0253(2) Uani 1 1 d . . .
N1 N 0.82158(12) 0.15118(8) 0.41183(8) 0.0213(2) Uani 1 1 d . . .
N2 N 0.93734(12) 0.19206(8) 0.52214(8) 0.0227(2) Uani 1 1 d . . .
N3 N 0.48393(13) 0.06389(12) 0.74229(9) 0.0318(3) Uani 1 1 d . . .
N4 N 0.39132(12) 0.05934(9) 0.61702(9) 0.0235(2) Uani 1 1 d . . .
C1 C 0.75887(13) 0.09136(8) 0.45723(8) 0.0183(2) Uani 1 1 d . . .
C2 C 0.79027(19) 0.16306(12) 0.32674(10) 0.0319(4) Uani 1 1 d . . .
H2A H 0.7279 0.1218 0.3115 0.048 Uiso 1 1 calc R . .
H2B H 0.8623 0.1542 0.2937 0.048 Uiso 1 1 calc R . .
H2C H 0.7598 0.2211 0.3185 0.048 Uiso 1 1 calc R . .
C3 C 0.90826(14) 0.20448(9) 0.44287(9) 0.0216(3) Uani 1 1 d . . .
C4 C 1.03032(17) 0.24768(12) 0.55671(12) 0.0321(4) Uani 1 1 d . . .
H4A H 1.0428 0.2326 0.6131 0.048 Uiso 1 1 calc R . .
H4B H 1.0042 0.3073 0.5529 0.048 Uiso 1 1 calc R . .
H4C H 1.1061 0.2403 0.5272 0.048 Uiso 1 1 calc R . .
C5 C 0.88013(13) 0.13240(9) 0.57204(9) 0.0200(2) Uani 1 1 d . . .
C6 C 0.78841(12) 0.08112(8) 0.53768(8) 0.0169(2) Uani 1 1 d . . .
C7 C 0.72885(12) 0.01524(8) 0.59144(8) 0.0171(2) Uani 1 1 d . . .
H7A H 0.7821 0.0144 0.6398 0.020 Uiso 1 1 calc R . .
C8 C 0.60581(12) 0.03886(9) 0.62547(8) 0.0180(2) Uani 1 1 d . . .
C9 C 0.59818(14) 0.04825(11) 0.71029(9) 0.0239(3) Uani 1 1 d . . .
C10 C 0.4753(2) 0.0695(3) 0.83001(14) 0.0606(8) Uani 1 1 d . . .
H10A H 0.5554 0.0607 0.8536 0.091 Uiso 1 1 calc R . .
H10B H 0.4198 0.0255 0.8497 0.091 Uiso 1 1 calc R . .
H10C H 0.4451 0.1260 0.8452 0.091 Uiso 1 1 calc R . .
C11 C 0.38067(15) 0.07458(11) 0.69787(12) 0.0293(3) Uani 1 1 d . . .
C12 C 0.28282(15) 0.07232(13) 0.56865(13) 0.0334(4) Uani 1 1 d . . .
H12A H 0.3008 0.0597 0.5124 0.050 Uiso 1 1 calc R . .
H12B H 0.2562 0.1318 0.5736 0.050 Uiso 1 1 calc R . .
H12C H 0.2187 0.0342 0.5876 0.050 Uiso 1 1 calc R . .
C13 C 0.50157(12) 0.04370(9) 0.58100(9) 0.0189(2) Uani 1 1 d . . .
C14 C 0.73457(12) -0.07684(8) 0.56113(8) 0.0177(2) Uani 1 1 d . . .
C15 C 0.82522(19) -0.10396(11) 0.51036(13) 0.0349(4) Uani 1 1 d . . .
H15A H 0.8810 -0.0635 0.4896 0.042 Uiso 1 1 calc R . .
C16 C 0.8364(2) -0.18955(11) 0.48905(13) 0.0377(4) Uani 1 1 d . . .
H16A H 0.8997 -0.2069 0.4542 0.045 Uiso 1 1 calc R . .
C17 C 0.75631(15) -0.24911(9) 0.51819(11) 0.0262(3) Uani 1 1 d . A .
C18 C 0.6664(2) -0.22271(12) 0.5697(2) 0.0509(7) Uani 1 1 d . . .
H18A H 0.6115 -0.2633 0.5912 0.061 Uiso 1 1 calc R . .
C19 C 0.65582(19) -0.13728(11) 0.59042(16) 0.0423(5) Uani 1 1 d . . .
H19A H 0.5929 -0.1201 0.6256 0.051 Uiso 1 1 calc R . .
C20 C 0.7652(2) -0.34129(11) 0.49593(13) 0.0359(4) Uani 1 1 d . . .
Cl1 Cl -0.13719(12) 0.70119(9) 0.28151(5) 0.0917(3) Uani 1 1 d . . .
Cl2 Cl -0.23235(9) 0.65568(6) 0.12563(5) 0.0751(3) Uani 1 1 d . . .
N5 N 0.42613(12) 0.43903(9) 0.20135(8) 0.0228(2) Uani 1 1 d . . .
H5A H 0.3600 0.4522 0.2278 0.027 Uiso 1 1 calc R . .
C21 C -0.1895(2) 0.73779(16) 0.18968(13) 0.0402(4) Uani 1 1 d . . .
H21A H -0.1252 0.7719 0.1636 0.048 Uiso 1 1 calc R . .
H21B H -0.2595 0.7759 0.1987 0.048 Uiso 1 1 calc R . .
C22 C 0.5242(2) 0.56150(15) 0.26776(17) 0.0468(5) Uani 1 1 d . . .
H22A H 0.5993 0.5943 0.2710 0.070 Uiso 1 1 calc R . .
H22B H 0.5053 0.5374 0.3205 0.070 Uiso 1 1 calc R . .
H22C H 0.4583 0.5991 0.2507 0.070 Uiso 1 1 calc R . .
C23 C 0.53893(16) 0.49016(12) 0.20769(11) 0.0304(3) Uani 1 1 d . . .
H23A H 0.5592 0.5145 0.1546 0.036 Uiso 1 1 calc R . .
H23B H 0.6063 0.4526 0.2244 0.036 Uiso 1 1 calc R . .
C24 C 0.4335(2) 0.36396(12) 0.14681(11) 0.0323(3) Uani 1 1 d . . .
H24A H 0.4659 0.3826 0.0943 0.039 Uiso 1 1 calc R . .
H24B H 0.3513 0.3411 0.1379 0.039 Uiso 1 1 calc R . .
C25 C 0.5133(3) 0.29367(13) 0.18024(13) 0.0428(5) Uani 1 1 d . . .
H25A H 0.5154 0.2458 0.1425 0.064 Uiso 1 1 calc R . .
H25B H 0.4806 0.2742 0.2317 0.064 Uiso 1 1 calc R . .
H25C H 0.5952 0.3157 0.1882 0.064 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C3 N1 C1 123.59(13) . .
C3 N1 C2 116.81(13) . .
C1 N1 C2 119.49(13) . .
C3 N2 C5 124.00(13) . .
C3 N2 C4 117.31(13) . .
C5 N2 C4 118.64(14) . .
C11 N3 C9 124.78(14) . .
C11 N3 C10 118.44(16) . .
C9 N3 C10 116.77(17) . .
C11 N4 C13 122.19(14) . .
C11 N4 C12 116.55(14) . .
C13 N4 C12 120.72(14) . .
O1 C1 C6 124.31(13) . .
O1 C1 N1 116.63(12) . .
C6 C1 N1 119.06(12) . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O2 C3 N1 122.31(15) . .
O2 C3 N2 121.55(14) . .
N1 C3 N2 116.13(13) . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O3 C5 N2 117.44(13) . .
O3 C5 C6 125.07(13) . .
N2 C5 C6 117.49(13) . .
C1 C6 C5 119.60(12) . .
C1 C6 C7 123.11(12) . .
C5 C6 C7 117.26(12) . .
C6 C7 C8 116.39(11) . .
C6 C7 C14 115.31(11) . .
C8 C7 C14 112.92(11) . .
C6 C7 H7A 103.3 . .
C8 C7 H7A 103.3 . .
C14 C7 H7A 103.3 . .
C13 C8 C9 118.72(13) . .
C13 C8 C7 124.35(12) . .
C9 C8 C7 116.65(12) . .
O4 C9 N3 118.39(14) . .
O4 C9 C8 124.74(14) . .
N3 C9 C8 116.86(14) . .
N3 C10 H10A 109.5 . .
N3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 N3 122.66(18) . .
O5 C11 N4 121.44(18) . .
N3 C11 N4 115.91(14) . .
N4 C12 H12A 109.5 . .
N4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O6 C13 C8 125.45(13) . .
O6 C13 N4 113.41(13) . .
C8 C13 N4 121.13(13) . .
C19 C14 C15 117.84(14) . .
C19 C14 C7 120.31(13) . .
C15 C14 C7 121.53(13) . .
C14 C15 C16 121.18(16) . .
C14 C15 H15A 119.4 . .
C16 C15 H15A 119.4 . .
C17 C16 C15 120.32(16) . .
C17 C16 H16A 119.8 . .
C15 C16 H16A 119.8 . .
C16 C17 C18 118.85(15) . .
C16 C17 C20 121.64(16) . .
C18 C17 C20 119.51(16) . .
C17 C18 C19 120.39(17) . .
C17 C18 H18A 119.8 . .
C19 C18 H18A 119.8 . .
C14 C19 C18 121.41(17) . .
C14 C19 H19A 119.3 . .
C18 C19 H19A 119.3 . .
F3A C20 F2B 113.9(12) . .
F3A C20 F1B 90.0(18) . .
F2B C20 F1B 109.3(6) . .
F3A C20 F3B 15(2) . .
F2B C20 F3B 106.0(5) . .
F1B C20 F3B 104.3(7) . .
F3A C20 F2A 108.2(14) . .
F2B C20 F2A 7.7(10) . .
F1B C20 F2A 115.2(8) . .
F3B C20 F2A 99.3(8) . .
F3A C20 F1A 106.7(16) . .
F2B C20 F1A 95.0(11) . .
F1B C20 F1A 18.4(14) . .
F3B C20 F1A 120.5(14) . .
F2A C20 F1A 101.8(11) . .
F3A C20 C17 115.7(9) . .
F2B C20 C17 113.3(4) . .
F1B C20 C17 112.3(5) . .
F3B C20 C17 111.1(3) . .
F2A C20 C17 113.4(6) . .
F1A C20 C17 109.9(11) . .
C23 N5 C24 114.98(14) . .
C23 N5 H5A 122.5 . .
C24 N5 H5A 122.5 . .
Cl1 C21 Cl2 112.93(14) . .
Cl1 C21 H21A 109.0 . .
Cl2 C21 H21A 109.0 . .
Cl1 C21 H21B 109.0 . .
Cl2 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N5 C23 C22 110.77(16) . .
N5 C23 H23A 109.5 . .
C22 C23 H23A 109.5 . .
N5 C23 H23B 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
N5 C24 C25 112.35(16) . .
N5 C24 H24A 109.1 . .
C25 C24 H24A 109.1 . .
N5 C24 H24B 109.1 . .
C25 C24 H24B 109.1 . .
H24A C24 H24B 107.9 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1A C20 1.42(2) .
F2A C20 1.384(14) .
F3A C20 1.219(19) .
F1B C20 1.309(9) .
F2B C20 1.292(9) .
F3B C20 1.374(6) .
O1 C1 1.2816(17) .
O2 C3 1.2257(18) .
O3 C5 1.2528(19) .
O4 C9 1.237(2) .
O5 C11 1.227(2) .
O6 C13 1.3096(18) .
N1 C3 1.374(2) .
N1 C1 1.3908(18) .
N1 C2 1.473(2) .
N2 C3 1.375(2) .
N2 C5 1.4029(19) .
N2 C4 1.467(2) .
N3 C11 1.373(2) .
N3 C9 1.395(2) .
N3 C10 1.469(3) .
N4 C11 1.375(2) .
N4 C13 1.3830(19) .
N4 C12 1.462(2) .
C1 C6 1.3907(19) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.4163(19) .
C6 C7 1.5179(18) .
C7 C8 1.5221(19) .
C7 C14 1.5296(19) .
C7 H7A 1.0000 .
C8 C13 1.375(2) .
C8 C9 1.425(2) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C14 C19 1.377(2) .
C14 C15 1.381(2) .
C15 C16 1.392(2) .
C15 H15A 0.9500 .
C16 C17 1.376(3) .
C16 H16A 0.9500 .
C17 C18 1.379(3) .
C17 C20 1.494(2) .
C18 C19 1.387(2) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
Cl1 C21 1.735(2) .
Cl2 C21 1.738(3) .
N5 C23 1.488(2) .
N5 C24 1.489(2) .
N5 H5A 0.8800 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.510(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.518(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 N1 C1 O1 176.55(14) . . . .
C2 N1 C1 O1 0.4(2) . . . .
C3 N1 C1 C6 -3.3(2) . . . .
C2 N1 C1 C6 -179.47(15) . . . .
C1 N1 C3 O2 -174.64(14) . . . .
C2 N1 C3 O2 1.6(2) . . . .
C1 N1 C3 N2 4.3(2) . . . .
C2 N1 C3 N2 -179.39(14) . . . .
C5 N2 C3 O2 175.73(15) . . . .
C4 N2 C3 O2 -1.5(2) . . . .
C5 N2 C3 N1 -3.3(2) . . . .
C4 N2 C3 N1 179.56(14) . . . .
C3 N2 C5 O3 -178.37(15) . . . .
C4 N2 C5 O3 -1.2(2) . . . .
C3 N2 C5 C6 1.2(2) . . . .
C4 N2 C5 C6 178.31(14) . . . .
O1 C1 C6 C5 -178.90(13) . . . .
N1 C1 C6 C5 0.9(2) . . . .
O1 C1 C6 C7 2.7(2) . . . .
N1 C1 C6 C7 -177.51(13) . . . .
O3 C5 C6 C1 179.57(15) . . . .
N2 C5 C6 C1 0.1(2) . . . .
O3 C5 C6 C7 -1.9(2) . . . .
N2 C5 C6 C7 178.60(13) . . . .
C1 C6 C7 C8 -80.68(16) . . . .
C5 C6 C7 C8 100.85(15) . . . .
C1 C6 C7 C14 55.01(18) . . . .
C5 C6 C7 C14 -123.45(13) . . . .
C6 C7 C8 C13 70.89(17) . . . .
C14 C7 C8 C13 -65.83(17) . . . .
C6 C7 C8 C9 -115.36(14) . . . .
C14 C7 C8 C9 107.92(15) . . . .
C11 N3 C9 O4 177.97(19) . . . .
C10 N3 C9 O4 -1.7(3) . . . .
C11 N3 C9 C8 -3.1(3) . . . .
C10 N3 C9 C8 177.2(2) . . . .
C13 C8 C9 O4 177.40(17) . . . .
C7 C8 C9 O4 3.3(2) . . . .
C13 C8 C9 N3 -1.5(2) . . . .
C7 C8 C9 N3 -175.57(14) . . . .
C9 N3 C11 O5 -172.94(19) . . . .
C10 N3 C11 O5 6.8(3) . . . .
C9 N3 C11 N4 7.2(3) . . . .
C10 N3 C11 N4 -173.0(2) . . . .
C13 N4 C11 O5 173.11(17) . . . .
C12 N4 C11 O5 1.5(3) . . . .
C13 N4 C11 N3 -7.1(2) . . . .
C12 N4 C11 N3 -178.66(16) . . . .
C9 C8 C13 O6 -177.23(14) . . . .
C7 C8 C13 O6 -3.6(2) . . . .
C9 C8 C13 N4 1.5(2) . . . .
C7 C8 C13 N4 175.12(13) . . . .
C11 N4 C13 O6 -178.15(14) . . . .
C12 N4 C13 O6 -6.9(2) . . . .
C11 N4 C13 C8 3.0(2) . . . .
C12 N4 C13 C8 174.23(14) . . . .
C6 C7 C14 C19 -160.70(18) . . . .
C8 C7 C14 C19 -23.5(2) . . . .
C6 C7 C14 C15 25.9(2) . . . .
C8 C7 C14 C15 163.11(16) . . . .
C19 C14 C15 C16 0.3(3) . . . .
C7 C14 C15 C16 173.89(19) . . . .
C14 C15 C16 C17 0.3(4) . . . .
C15 C16 C17 C18 -1.1(3) . . . .
C15 C16 C17 C20 179.5(2) . . . .
C16 C17 C18 C19 1.3(4) . . . .
C20 C17 C18 C19 -179.3(2) . . . .
C15 C14 C19 C18 -0.2(4) . . . .
C7 C14 C19 C18 -173.8(2) . . . .
C17 C18 C19 C14 -0.7(4) . . . .
C16 C17 C20 F3A 139(2) . . . .
C18 C17 C20 F3A -40(2) . . . .
C16 C17 C20 F2B 5.1(6) . . . .
C18 C17 C20 F2B -174.3(6) . . . .
C16 C17 C20 F1B -119.3(9) . . . .
C18 C17 C20 F1B 61.3(9) . . . .
C16 C17 C20 F3B 124.3(3) . . . .
C18 C17 C20 F3B -55.1(4) . . . .
C16 C17 C20 F2A 13.5(8) . . . .
C18 C17 C20 F2A -165.9(8) . . . .
C16 C17 C20 F1A -99.7(14) . . . .
C18 C17 C20 F1A 80.8(14) . . . .
C24 N5 C23 C22 -176.78(17) . . . .
C23 N5 C24 C25 70.1(2) . . . .
