#------------------------------------------------------------------------------
#$Date: 2019-12-23 21:09:10 +0200 (Mon, 23 Dec 2019) $
#$Revision: 245521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/72/4517262.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_4517262
loop_
_publ_author_name
'Adam Duong'
'Sanil Rajak'
'Alexandre A. Tremblay'
'Thierry Maris'
'James D. Wuest'
_publ_contact_author_email       thierry.maris@umontreal.ca
_publ_contact_author_id_orcid    0000-0001-9731-4046
_publ_contact_author_name        'Thierry Maris'
_publ_contact_author_phone       '514 340 4711 2579'
_publ_section_title
;
 Molecular Organization in Crystals of Bis(diaminotriazinyl)- Substituted
 Derivatives of Benzene, Pyridine, and Pyrazine
;
_journal_name_full               'Crystal growth and Design'
_journal_page_first              1299
_journal_paper_doi               10.1021/acs.cgd.8b01694
_journal_volume                  19
_journal_year                    2019
_chemical_formula_moiety         'C11 H13 N11, 2(C2 F3 O2), 2(H2 O)'
_chemical_formula_sum            'C15 H17 F6 N11 O6'
_chemical_formula_weight         561.40
_chemical_name_common
;
 2,4-diamino-6-[4-(4,6-diamino-1,3,5-triazin-5-ium-2-yl)pyridin-2-yl]
-1,3,5-triazin-1-ium bis(trifluoroacetate) dihydrate
;
_chemical_name_systematic
;
 2,4-diamino-6-[4-(4,6-diamino-1,3,5-triazin-5-ium-2-yl)pyridin-2-yl]
-1,3,5-triazin-1-ium bis(trifluoroacetate) dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                78.822(2)
_cell_angle_beta                 85.8490(10)
_cell_angle_gamma                82.793(2)
_cell_formula_units_Z            2
_cell_length_a                   4.8558(2)
_cell_length_b                   13.2314(5)
_cell_length_c                   17.8274(6)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.791
_cell_measurement_theta_min      2.530
_cell_volume                     1113.43(7)
_computing_cell_refinement
;
SAINT (2009) Release V7.68A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_data_collection
;
 APEX2 (2009) ; Bruker Molecular Analysis Research Tool.
 Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2009) Release V7.68A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD Area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker Platinum 100'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker X8Proteum'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18765
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.114
_diffrn_reflns_theta_min         2.529
_diffrn_source                   'Bruker Microstar Rotating Anode'
_diffrn_source_target            Cu
_diffrn_source_type              'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;'SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0722 before and 0.0552 after correction. 
The Ratio of minimum to maximum transmission is 0.7670. 
The λ/2 correction factor is 0.0015.'
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.654
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0415
_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)+(0.0704P)²+0.4283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3760
_reflns_number_total             4127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5_adam68.cif
_cod_data_source_block           adam68
_cod_database_code               4517262
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.0115(3) 0.07097(10) 0.23057(7) 0.0240(3) Uani 1 1 d . . . . .
N2 N 0.4401(3) 0.04777(9) 0.12948(7) 0.0214(3) Uani 1 1 d . . . . .
H2 H 0.347311 -0.003993 0.151618 0.026 Uiso 1 1 calc R . . . .
N3 N 0.7951(3) 0.11093(9) 0.04333(7) 0.0222(3) Uani 1 1 d . . . . .
N4 N 0.4899(3) 0.22438(10) 0.11169(7) 0.0231(3) Uani 1 1 d . . . . .
N5 N 0.7371(3) -0.06209(10) 0.06664(8) 0.0263(3) Uani 1 1 d . . . . .
H5A H 0.878436 -0.073514 0.034422 0.032 Uiso 1 1 calc DR . . . .
H5B H 0.647313 -0.113828 0.090454 0.032 Uiso 1 1 calc DR . . . .
N6 N 0.8300(3) 0.28504(10) 0.02586(8) 0.0268(3) Uani 1 1 d . . . . .
H6A H 0.970968 0.276941 -0.007151 0.032 Uiso 1 1 calc DR . . . .
H6B H 0.772930 0.346924 0.036114 0.032 Uiso 1 1 calc DR . . . .
N7 N -0.4302(3) 0.35554(10) 0.36479(7) 0.0232(3) Uani 1 1 d . . . . .
N8 N -0.3682(3) 0.53104(10) 0.35834(7) 0.0234(3) Uani 1 1 d . . . . .
H8 H -0.421709 0.590784 0.372632 0.028 Uiso 1 1 calc R . . . .
N9 N -0.0653(3) 0.43185(10) 0.28460(7) 0.0229(3) Uani 1 1 d . . . . .
N10 N -0.7083(3) 0.45637(10) 0.43869(7) 0.0260(3) Uani 1 1 d . . . . .
H10A H -0.799762 0.403221 0.458313 0.031 Uiso 1 1 calc R . . . .
H10B H -0.754550 0.516314 0.453314 0.031 Uiso 1 1 calc R . . . .
N11 N -0.0195(3) 0.60380(10) 0.27891(8) 0.0266(3) Uani 1 1 d . . . . .
H11A H 0.122817 0.598998 0.245811 0.032 Uiso 1 1 calc R . . . .
H11B H -0.074894 0.663269 0.293448 0.032 Uiso 1 1 calc R . . . .
C1 C -0.1897(3) 0.07870(12) 0.28485(9) 0.0255(3) Uani 1 1 d . . . . .
H1 H -0.282596 0.019430 0.304848 0.031 Uiso 1 1 calc R . . . .
C2 C -0.2710(3) 0.16880(12) 0.31378(8) 0.0237(3) Uani 1 1 d . . . . .
H2A H -0.416415 0.170827 0.352267 0.028 Uiso 1 1 calc R . . . .
C3 C -0.1357(3) 0.25573(11) 0.28536(8) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.0742(3) 0.24979(11) 0.22856(8) 0.0224(3) Uani 1 1 d . . . . .
H4 H 0.170198 0.307916 0.207497 0.027 Uiso 1 1 calc R . . . .
C5 C 0.1390(3) 0.15621(11) 0.20359(8) 0.0210(3) Uani 1 1 d . . . . .
C6 C 0.3665(3) 0.14443(11) 0.14481(8) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.7044(3) 0.20459(11) 0.05991(8) 0.0215(3) Uani 1 1 d . . . . .
C8 C 0.6603(3) 0.03206(11) 0.07917(8) 0.0213(3) Uani 1 1 d . . . . .
C9 C -0.2155(3) 0.35462(11) 0.31389(8) 0.0215(3) Uani 1 1 d . . . . .
C10 C -0.5029(3) 0.44622(11) 0.38758(8) 0.0224(3) Uani 1 1 d . . . . .
C11 C -0.1499(3) 0.52180(12) 0.30677(8) 0.0222(3) Uani 1 1 d . . . . .
O1 O -0.8827(3) 0.65326(9) 0.47614(8) 0.0372(3) Uani 1 1 d . . . . .
O2 O -0.5227(3) 0.71475(9) 0.40504(7) 0.0370(3) Uani 1 1 d . . . . .
C12 C -0.7358(3) 0.72165(12) 0.44784(9) 0.0275(3) Uani 1 1 d . . . . .
C13 C -0.8252(4) 0.83071(14) 0.46637(11) 0.0374(4) Uani 1 1 d D . . . .
F1A F -1.0064(3) 0.82707(11) 0.52814(9) 0.0534(4) Uani 0.886(2) 1 d D . P A 1
F2A F -0.6137(3) 0.87162(15) 0.48559(12) 0.0612(5) Uani 0.886(2) 1 d D . P A 1
F3A F -0.9518(5) 0.89071(11) 0.40981(9) 0.0761(7) Uani 0.886(2) 1 d D . P A 1
F1B F -1.080(2) 0.8594(9) 0.4739(7) 0.0534(4) Uani 0.114(2) 1 d D . P A 2
F2B F -0.736(3) 0.9047(8) 0.3989(7) 0.0612(5) Uani 0.114(2) 1 d D . P A 2
F3B F -0.681(4) 0.8700(12) 0.5062(10) 0.0761(7) Uani 0.114(2) 1 d D . P A 2
O3 O 0.4167(2) 0.65546(9) 0.17138(7) 0.0344(3) Uani 1 1 d . . . . .
O4 O 0.7126(2) 0.73005(8) 0.08249(7) 0.0337(3) Uani 1 1 d . . . . .
C14 C 0.6018(3) 0.65569(11) 0.12009(9) 0.0245(3) Uani 1 1 d . . . . .
C15 C 0.7183(3) 0.55004(12) 0.09918(9) 0.0267(3) Uani 1 1 d . . . . .
F4 F 0.5894(2) 0.47085(7) 0.13621(7) 0.0439(3) Uani 1 1 d . . . . .
F5 F 0.98764(19) 0.52727(7) 0.11264(6) 0.0343(2) Uani 1 1 d . . . . .
F6 F 0.6997(2) 0.55245(8) 0.02374(6) 0.0425(3) Uani 1 1 d . . . . .
O5 O 0.2874(3) 0.85267(9) 0.19933(7) 0.0328(3) Uani 1 1 d D . . . .
H5C H 0.142(5) 0.8527(19) 0.2267(14) 0.049 Uiso 1 1 d R . . . .
H5D H 0.315(5) 0.792(2) 0.1871(13) 0.049 Uiso 1 1 d R . . . .
O6 O -0.2298(3) 0.82253(9) 0.28338(8) 0.0331(3) Uani 1 1 d D . . . .
H6C H -0.297(5) 0.8098(19) 0.3324(15) 0.050 Uiso 1 1 d R . . . .
H6D H -0.387(5) 0.8356(19) 0.2598(14) 0.050 Uiso 1 1 d 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'
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'
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
C1 N1 C5 116.71(13) . .
C6 N2 H2 120.5 . .
C6 N2 C8 119.03(12) . .
C8 N2 H2 120.5 . .
C8 N3 C7 116.55(12) . .
C6 N4 C7 115.37(13) . .
H5A N5 H5B 120.0 . .
C8 N5 H5A 120.0 . .
C8 N5 H5B 120.0 . .
H6A N6 H6B 120.0 . .
C7 N6 H6A 120.0 . .
C7 N6 H6B 120.0 . .
C9 N7 C10 114.94(13) . .
C10 N8 H8 120.5 . .
C11 N8 H8 120.5 . .
C11 N8 C10 119.06(13) . .
C9 N9 C11 115.37(13) . .
H10A N10 H10B 120.0 . .
C10 N10 H10A 120.0 . .
C10 N10 H10B 120.0 . .
H11A N11 H11B 120.0 . .
C11 N11 H11A 120.0 . .
C11 N11 H11B 120.0 . .
N1 C1 H1 118.2 . .
N1 C1 C2 123.56(13) . .
C2 C1 H1 118.2 . .
C1 C2 H2A 120.6 . .
C3 C2 C1 118.77(13) . .
C3 C2 H2A 120.6 . .
C2 C3 C4 118.79(14) . .
C2 C3 C9 121.06(13) . .
C4 C3 C9 120.14(13) . .
C3 C4 H4 121.1 . .
C5 C4 C3 117.85(13) . .
C5 C4 H4 121.1 . .
N1 C5 C4 124.32(13) . .
N1 C5 C6 115.46(13) . .
C4 C5 C6 120.21(13) . .
N2 C6 C5 117.04(12) . .
N4 C6 N2 123.04(13) . .
N4 C6 C5 119.90(13) . .
N3 C7 N4 125.22(13) . .
N6 C7 N3 118.91(13) . .
N6 C7 N4 115.86(13) . .
N3 C8 N2 120.73(13) . .
N5 C8 N2 118.86(13) . .
N5 C8 N3 120.40(13) . .
N7 C9 C3 116.21(13) . .
N9 C9 N7 127.85(14) . .
N9 C9 C3 115.94(13) . .
N7 C10 N8 121.38(13) . .
N10 C10 N7 120.68(13) . .
N10 C10 N8 117.94(13) . .
N9 C11 N8 121.32(13) . .
N11 C11 N8 118.87(14) . .
N11 C11 N9 119.81(13) . .
O1 C12 O2 128.20(15) . .
O1 C12 C13 116.86(14) . .
O2 C12 C13 114.94(14) . .
F1A C13 C12 111.52(15) . .
F2A C13 C12 111.66(15) . .
F2A C13 F1A 104.51(16) . .
F3A C13 C12 110.76(15) . .
F3A C13 F1A 106.42(17) . .
F3A C13 F2A 111.7(2) . .
F1B C13 C12 118.1(5) . .
F1B C13 F2B 102.7(8) . .
F2B C13 C12 106.0(5) . .
F3B C13 C12 121.4(8) . .
F3B C13 F1B 112.8(11) . .
F3B C13 F2B 88.6(10) . .
O3 C14 O4 128.75(14) . .
O3 C14 C15 117.26(13) . .
O4 C14 C15 113.98(13) . .
F4 C15 C14 114.20(13) . .
F4 C15 F5 107.37(13) . .
F4 C15 F6 106.93(13) . .
F5 C15 C14 111.43(12) . .
F5 C15 F6 105.85(13) . .
F6 C15 C14 110.61(13) . .
H5C O5 H5D 106(2) . .
H6C O6 H6D 100(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.333(2) .
N1 C5 1.3446(19) .
N2 H2 0.8800 .
N2 C6 1.3582(19) .
N2 C8 1.3670(19) .
N3 C7 1.3429(19) .
N3 C8 1.3337(19) .
N4 C6 1.3008(19) .
N4 C7 1.3754(19) .
N5 H5A 0.8800 .
N5 H5B 0.8800 .
N5 C8 1.311(2) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
N6 C7 1.3161(19) .
N7 C9 1.3321(19) .
N7 C10 1.338(2) .
N8 H8 0.8800 .
N8 C10 1.3665(19) .
N8 C11 1.3612(19) .
N9 C9 1.3319(19) .
N9 C11 1.333(2) .
N10 H10A 0.8800 .
N10 H10B 0.8800 .
N10 C10 1.3136(19) .
N11 H11A 0.8800 .
N11 H11B 0.8800 .
N11 C11 1.320(2) .
C1 H1 0.9500 .
C1 C2 1.391(2) .
C2 H2A 0.9500 .
C2 C3 1.388(2) .
C3 C4 1.390(2) .
C3 C9 1.491(2) .
C4 H4 0.9500 .
C4 C5 1.388(2) .
C5 C6 1.482(2) .
O1 C12 1.231(2) .
O2 C12 1.245(2) .
C12 C13 1.545(2) .
C13 F1A 1.356(2) .
C13 F2A 1.314(2) .
C13 F3A 1.297(2) .
C13 F1B 1.252(9) .
C13 F2B 1.471(11) .
C13 F3B 1.252(13) .
O3 C14 1.2346(19) .
O4 C14 1.2376(19) .
C14 C15 1.545(2) .
C15 F4 1.3275(18) .
C15 F5 1.3331(19) .
C15 F6 1.3485(19) .
O5 H5C 0.83(3) .
O5 H5D 0.87(3) .
O6 H6C 0.90(3) .
O6 H6D 0.88(3) .
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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O5 0.88 1.97 2.8042(16) 157.6 1_545 yes
N5 H5A N3 0.88 2.10 2.9831(18) 175.8 2_755 yes
N5 H5B O4 0.88 2.08 2.7266(16) 129.5 1_545 yes
N5 H5B O5 0.88 2.53 3.2360(17) 138.1 1_545 yes
N6 H6A O4 0.88 1.97 2.8501(17) 175.8 2_765 yes
N8 H8 O2 0.88 1.84 2.7205(17) 177.8 . yes
N10 H10A O1 0.88 2.00 2.7900(17) 149.2 2_366 yes
N10 H10B O2 0.88 2.94 3.5722(17) 130.5 . yes
N11 H11A O3 0.88 1.99 2.8101(17) 154.3 . yes
N11 H11B O6 0.88 2.12 2.9598(18) 158.2 . yes
O5 H5C O6 0.83(3) 2.05(3) 2.8610(17) 166(2) . yes
O5 H5D O3 0.87(3) 1.88(3) 2.7386(17) 172(2) . yes
O6 H6C O2 0.90(3) 1.99(3) 2.7612(17) 142(2) . yes
O6 H6D O5 0.88(3) 1.94(3) 2.8185(19) 173(2) 1_455 yes
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
N1 C1 C2 C3 -0.4(2) . . . .
N1 C5 C6 N2 -5.94(19) . . . .
N1 C5 C6 N4 175.51(13) . . . .
C1 N1 C5 C4 0.0(2) . . . .
C1 N1 C5 C6 178.46(13) . . . .
C1 C2 C3 C4 0.6(2) . . . .
C1 C2 C3 C9 179.58(13) . . . .
C2 C3 C4 C5 -0.5(2) . . . .
C2 C3 C9 N7 -3.1(2) . . . .
C2 C3 C9 N9 177.71(13) . . . .
C3 C4 C5 N1 0.2(2) . . . .
C3 C4 C5 C6 -178.18(13) . . . .
C4 C3 C9 N7 175.85(13) . . . .
C4 C3 C9 N9 -3.3(2) . . . .
C4 C5 C6 N2 172.58(13) . . . .
C4 C5 C6 N4 -6.0(2) . . . .
C5 N1 C1 C2 0.1(2) . . . .
C6 N2 C8 N3 -2.5(2) . . . .
C6 N2 C8 N5 177.53(13) . . . .
C6 N4 C7 N3 -1.6(2) . . . .
C6 N4 C7 N6 179.77(13) . . . .
C7 N3 C8 N2 0.5(2) . . . .
C7 N3 C8 N5 -179.49(13) . . . .
C7 N4 C6 N2 -0.6(2) . . . .
C7 N4 C6 C5 177.89(12) . . . .
C8 N2 C6 N4 2.5(2) . . . .
C8 N2 C6 C5 -175.97(12) . . . .
C8 N3 C7 N4 1.6(2) . . . .
C8 N3 C7 N6 -179.79(13) . . . .
C9 N7 C10 N8 1.7(2) . . . .
C9 N7 C10 N10 -178.75(14) . . . .
C9 N9 C11 N8 2.6(2) . . . .
C9 N9 C11 N11 -177.87(13) . . . .
C9 C3 C4 C5 -179.49(13) . . . .
C10 N7 C9 N9 1.1(2) . . . .
C10 N7 C9 C3 -177.98(12) . . . .
C10 N8 C11 N9 -0.2(2) . . . .
C10 N8 C11 N11 -179.70(14) . . . .
C11 N8 C10 N7 -2.1(2) . . . .
C11 N8 C10 N10 178.31(13) . . . .
C11 N9 C9 N7 -3.2(2) . . . .
C11 N9 C9 C3 175.83(13) . . . .
O1 C12 C13 F1A 17.5(2) . . . .
O1 C12 C13 F2A 134.03(19) . . . .
O1 C12 C13 F3A -100.8(2) . . . .
O1 C12 C13 F1B -34.3(7) . . . .
O1 C12 C13 F2B -148.7(6) . . . .
O1 C12 C13 F3B 113.0(12) . . . .
O2 C12 C13 F1A -163.08(15) . . . .
O2 C12 C13 F2A -46.6(2) . . . .
O2 C12 C13 F3A 78.6(2) . . . .
O2 C12 C13 F1B 145.1(7) . . . .
O2 C12 C13 F2B 30.7(6) . . . .
O2 C12 C13 F3B -67.6(12) . . . .
O3 C14 C15 F4 4.4(2) . . . .
O3 C14 C15 F5 -117.50(16) . . . .
O3 C14 C15 F6 125.05(15) . . . .
O4 C14 C15 F4 -176.32(14) . . . .
O4 C14 C15 F5 61.81(18) . . . .
O4 C14 C15 F6 -55.65(18) . . . .

_cod_database_fobs_code 4517262
