#------------------------------------------------------------------------------
#$Date: 2019-12-23 21:06:57 +0200 (Mon, 23 Dec 2019) $
#$Revision: 245518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/72/4517259.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_4517259
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         '2(C2 F3 O2), H2 O, C12 H14 N10'
_chemical_formula_sum            'C16 H16 F6 N10 O5'
_chemical_formula_weight         542.39
_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) monohydrate
;
_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) monohydrate
;
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                98.3040(10)
_cell_angle_beta                 92.0580(10)
_cell_angle_gamma                108.0350(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9895(2)
_cell_length_b                   11.8900(4)
_cell_length_c                   12.1530(4)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.730
_cell_measurement_theta_min      3.210
_cell_volume                     1082.25(6)
_computing_cell_refinement
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.37A; 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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25604
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.699
_diffrn_reflns_theta_min         3.209
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1248 before and 0.0560 after correction. 
The Ratio of minimum to maximum transmission is 0.9179. 
The λ/2 correction factor is Not present.'
;
_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    1.664
_exptl_crystal_description       Plate
_exptl_crystal_F_000             552
_exptl_crystal_recrystallization_method
;
The material was recrystallised from a mixture of
TFA and MeOH by slow evaporation'
;
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0424
_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)+(0.0444P)²+0.7933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4000
_reflns_number_total             4936
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4_bipydat13.cif
_cod_data_source_block           bipydat13
_cod_database_code               4517259
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
F1 F 0.20251(19) 0.93078(11) 1.02769(9) 0.0486(3) Uani 1 1 d . . . . .
F2 F 0.1126(2) 1.01256(14) 0.90040(12) 0.0623(4) Uani 1 1 d . . . . .
F3 F 0.3883(2) 1.04887(11) 0.93904(11) 0.0546(4) Uani 1 1 d . . . . .
O1 O 0.15701(18) 0.75441(11) 0.85792(10) 0.0317(3) Uani 1 1 d . . . . .
O2 O 0.2893(2) 0.88617(11) 0.74893(11) 0.0374(3) Uani 1 1 d . . . . .
C13 C 0.2262(2) 0.85628(16) 0.83671(14) 0.0264(4) Uani 1 1 d . . . . .
C14 C 0.2331(3) 0.96269(17) 0.92770(16) 0.0353(4) Uani 1 1 d . . . . .
F4 F -0.26086(17) 0.07465(12) 0.67422(14) 0.0592(4) Uani 1 1 d . . . . .
F5 F -0.02423(17) 0.03136(11) 0.64477(13) 0.0538(4) Uani 1 1 d . . . . .
F6 F -0.1480(2) 0.09424(14) 0.51876(12) 0.0644(4) Uani 1 1 d . . . . .
O3 O -0.07901(16) 0.31243(11) 0.65700(11) 0.0307(3) Uani 1 1 d . . . . .
O4 O 0.14066(16) 0.25875(11) 0.73176(10) 0.0292(3) Uani 1 1 d . . . . .
C15 C -0.0025(2) 0.24090(15) 0.67598(14) 0.0251(4) Uani 1 1 d . . . . .
C16 C -0.1071(3) 0.10881(18) 0.62801(18) 0.0365(4) Uani 1 1 d . . . . .
O5 O 0.37217(17) 1.11803(12) 0.69659(11) 0.0287(3) Uani 1 1 d . . . . .
H5C H 0.332(3) 1.046(3) 0.708(2) 0.051(7) Uiso 1 1 d . . . . .
H5D H 0.288(3) 1.150(2) 0.708(2) 0.050(7) Uiso 1 1 d . . . . .
N1 N 0.81298(18) 0.49317(13) -0.07551(11) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.72581(18) 0.53483(12) 0.10480(11) 0.0205(3) Uani 1 1 d . . . . .
H2 H 0.747(3) 0.5850(18) 0.1666(17) 0.023(5) Uiso 1 1 d . . . . .
N3 N 0.57375(18) 0.34989(12) -0.00343(11) 0.0221(3) Uani 1 1 d . . . . .
N4 N 0.9365(2) 0.67901(13) 0.03194(13) 0.0261(3) Uani 1 1 d . . . . .
H4A H 1.003(3) 0.701(2) -0.022(2) 0.040(6) Uiso 1 1 d . . . . .
H4B H 0.939(3) 0.727(2) 0.0941(19) 0.031(5) Uiso 1 1 d . . . . .
N5 N 0.6652(2) 0.30831(14) -0.17596(12) 0.0259(3) Uani 1 1 d . . . . .
H5A H 0.730(3) 0.330(2) -0.2310(19) 0.036(6) Uiso 1 1 d . . . . .
H5B H 0.577(3) 0.242(2) -0.1852(19) 0.038(6) Uiso 1 1 d . . . . .
N6 N 0.22465(18) 0.49770(12) 0.51567(11) 0.0209(3) Uani 1 1 d . . . . .
N7 N 0.30735(19) 0.70128(12) 0.59681(11) 0.0223(3) Uani 1 1 d . . . . .
H7 H 0.293(3) 0.759(2) 0.649(2) 0.040(6) Uiso 1 1 d . . . . .
N8 N 0.43193(18) 0.64806(12) 0.43338(11) 0.0217(3) Uani 1 1 d . . . . .
N9 N 0.11214(19) 0.55660(14) 0.67843(12) 0.0233(3) Uani 1 1 d . . . . .
H9A H 0.051(3) 0.481(2) 0.6738(19) 0.040(6) Uiso 1 1 d . . . . .
H9B H 0.114(3) 0.6191(19) 0.7330(18) 0.029(5) Uiso 1 1 d . . . . .
N10 N 0.5062(2) 0.84501(13) 0.51638(13) 0.0284(3) Uani 1 1 d . . . . .
H10A H 0.561(3) 0.8633(19) 0.4572(19) 0.030(5) Uiso 1 1 d . . . . .
H10B H 0.496(3) 0.899(2) 0.568(2) 0.039(6) Uiso 1 1 d . . . . .
C1 C 0.3514(2) 0.44234(14) 0.34792(13) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.2484(2) 0.32244(15) 0.34072(14) 0.0242(3) Uani 1 1 d . . . . .
H2A H 0.167(3) 0.2983(18) 0.3961(17) 0.027(5) Uiso 1 1 d . . . . .
C3 C 0.2638(2) 0.23768(16) 0.25362(15) 0.0272(4) Uani 1 1 d . . . . .
H3 H 0.195(3) 0.158(2) 0.2479(18) 0.033(5) Uiso 1 1 d . . . . .
C4 C 0.3790(2) 0.27142(15) 0.17324(14) 0.0241(3) Uani 1 1 d . . . . .
H4 H 0.386(3) 0.216(2) 0.1122(19) 0.035(6) Uiso 1 1 d . . . . .
C5 C 0.4834(2) 0.39150(14) 0.17992(13) 0.0199(3) Uani 1 1 d . . . . .
C6 C 0.4707(2) 0.47627(14) 0.26822(13) 0.0198(3) Uani 1 1 d . . . . .
H6 H 0.540(3) 0.5570(19) 0.2729(17) 0.031(5) Uiso 1 1 d . . . . .
C7 C 0.5991(2) 0.42481(14) 0.08971(13) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.6871(2) 0.38591(15) -0.08343(13) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.8262(2) 0.56826(15) 0.01861(13) 0.0208(3) Uani 1 1 d . . . . .
C10 C 0.3341(2) 0.53506(14) 0.43836(13) 0.0193(3) Uani 1 1 d . . . . .
C11 C 0.4147(2) 0.73112(14) 0.51425(13) 0.0218(3) Uani 1 1 d . . . . .
C12 C 0.2132(2) 0.58372(14) 0.59623(13) 0.0204(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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'
F F 0.0580 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 '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
O1 C13 O2 128.55(16) . .
O1 C13 C14 117.31(15) . .
O2 C13 C14 114.12(15) . .
F1 C14 C13 112.87(16) . .
F2 C14 F1 107.84(16) . .
F2 C14 C13 109.98(17) . .
F3 C14 F1 107.28(17) . .
F3 C14 F2 106.30(17) . .
F3 C14 C13 112.26(16) . .
O3 C15 O4 129.85(16) . .
O3 C15 C16 113.76(16) . .
O4 C15 C16 116.30(16) . .
F4 C16 C15 110.30(15) . .
F5 C16 F4 106.71(18) . .
F5 C16 F6 107.29(16) . .
F5 C16 C15 114.44(16) . .
F6 C16 F4 106.18(17) . .
F6 C16 C15 111.49(17) . .
H5C O5 H5D 107(2) . .
C9 N1 C8 115.62(14) . .
C7 N2 H2 123.2(13) . .
C7 N2 C9 119.07(14) . .
C9 N2 H2 117.7(13) . .
C7 N3 C8 116.05(14) . .
H4A N4 H4B 124(2) . .
C9 N4 H4A 118.3(15) . .
C9 N4 H4B 118.2(14) . .
H5A N5 H5B 121(2) . .
C8 N5 H5A 118.5(14) . .
C8 N5 H5B 119.5(15) . .
C10 N6 C12 115.45(14) . .
C11 N7 H7 120.4(15) . .
C11 N7 C12 119.35(14) . .
C12 N7 H7 120.2(15) . .
C11 N8 C10 115.49(14) . .
H9A N9 H9B 128(2) . .
C12 N9 H9A 115.6(15) . .
C12 N9 H9B 116.5(13) . .
H10A N10 H10B 122(2) . .
C11 N10 H10A 116.9(14) . .
C11 N10 H10B 120.5(16) . .
C2 C1 C10 120.84(14) . .
C6 C1 C2 119.88(15) . .
C6 C1 C10 119.27(14) . .
C1 C2 H2A 120.3(12) . .
C3 C2 C1 119.79(15) . .
C3 C2 H2A 120.0(12) . .
C2 C3 H3 120.4(13) . .
C4 C3 C2 120.46(16) . .
C4 C3 H3 119.2(13) . .
C3 C4 H4 121.2(13) . .
C3 C4 C5 120.16(15) . .
C5 C4 H4 118.6(13) . .
C4 C5 C7 118.48(14) . .
C6 C5 C4 119.52(15) . .
C6 C5 C7 121.96(14) . .
C1 C6 H6 119.9(13) . .
C5 C6 C1 120.15(15) . .
C5 C6 H6 119.9(13) . .
N2 C7 C5 119.19(14) . .
N3 C7 N2 121.75(14) . .
N3 C7 C5 119.02(14) . .
N1 C8 N3 125.60(14) . .
N5 C8 N1 118.45(15) . .
N5 C8 N3 115.93(15) . .
N1 C9 N2 121.63(15) . .
N4 C9 N1 120.63(15) . .
N4 C9 N2 117.73(15) . .
N6 C10 N8 127.14(15) . .
N6 C10 C1 117.15(14) . .
N8 C10 C1 115.71(14) . .
N8 C11 N7 121.43(15) . .
N10 C11 N7 118.72(15) . .
N10 C11 N8 119.83(15) . .
N6 C12 N7 121.13(14) . .
N9 C12 N6 120.58(15) . .
N9 C12 N7 118.28(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C14 1.333(2) .
F2 C14 1.332(3) .
F3 C14 1.329(2) .
O1 C13 1.235(2) .
O2 C13 1.247(2) .
C13 C14 1.541(2) .
F4 C16 1.340(2) .
F5 C16 1.323(2) .
F6 C16 1.329(3) .
O3 C15 1.232(2) .
O4 C15 1.251(2) .
C15 C16 1.547(3) .
O5 H5C 0.85(3) .
O5 H5D 0.87(3) .
N1 C8 1.345(2) .
N1 C9 1.325(2) .
N2 H2 0.86(2) .
N2 C7 1.366(2) .
N2 C9 1.372(2) .
N3 C7 1.302(2) .
N3 C8 1.376(2) .
N4 H4A 0.88(2) .
N4 H4B 0.88(2) .
N4 C9 1.322(2) .
N5 H5A 0.88(2) .
N5 H5B 0.87(2) .
N5 C8 1.316(2) .
N6 C10 1.335(2) .
N6 C12 1.337(2) .
N7 H7 0.90(2) .
N7 C11 1.358(2) .
N7 C12 1.366(2) .
N8 C10 1.340(2) .
N8 C11 1.332(2) .
N9 H9A 0.87(2) .
N9 H9B 0.92(2) .
N9 C12 1.321(2) .
N10 H10A 0.88(2) .
N10 H10B 0.85(2) .
N10 C11 1.321(2) .
C1 C2 1.396(2) .
C1 C6 1.396(2) .
C1 C10 1.483(2) .
C2 H2A 0.96(2) .
C2 C3 1.389(2) .
C3 H3 0.93(2) .
C3 C4 1.383(2) .
C4 H4 0.94(2) .
C4 C5 1.402(2) .
C5 C6 1.392(2) .
C5 C7 1.478(2) .
C6 H6 0.94(2) .
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
O5 H5C O2 0.85(3) 1.97(3) 2.8017(19) 168(2) . yes
O5 H5D F5 0.87(3) 2.49(3) 3.0228(18) 121(2) 1_565 yes
O5 H5D O4 0.87(3) 2.01(3) 2.8582(19) 166(2) 1_565 yes
N2 H2 O4 0.86(2) 2.00(2) 2.8153(18) 156.3(18) 2_666 yes
N4 H4A O1 0.88(2) 1.99(2) 2.8665(19) 178(2) 1_654 yes
N4 H4B O4 0.88(2) 2.23(2) 2.995(2) 146.0(19) 2_666 yes
N5 H5A O3 0.88(2) 2.12(2) 2.9265(19) 152(2) 1_654 yes
N5 H5B O5 0.87(2) 2.15(2) 2.906(2) 144(2) 1_544 yes
N7 H7 O2 0.90(2) 1.81(2) 2.7042(19) 173(2) . yes
N9 H9A O3 0.87(2) 1.93(2) 2.799(2) 177(2) . yes
N9 H9B O1 0.92(2) 1.98(2) 2.8911(19) 170.8(19) . yes
N10 H10A O5 0.88(2) 1.99(2) 2.843(2) 166(2) 2_676 yes
N10 H10B F4 0.85(2) 2.52(2) 3.112(2) 127.6(19) 1_665 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
O1 C13 C14 F1 15.7(3) . . . .
O1 C13 C14 F2 -104.8(2) . . . .
O1 C13 C14 F3 137.06(18) . . . .
O2 C13 C14 F1 -165.92(17) . . . .
O2 C13 C14 F2 73.6(2) . . . .
O2 C13 C14 F3 -44.5(2) . . . .
O3 C15 C16 F4 -61.7(2) . . . .
O3 C15 C16 F5 178.03(17) . . . .
O3 C15 C16 F6 56.0(2) . . . .
O4 C15 C16 F4 115.14(18) . . . .
O4 C15 C16 F5 -5.2(2) . . . .
O4 C15 C16 F6 -127.16(17) . . . .
C1 C2 C3 C4 -0.8(3) . . . .
C2 C1 C6 C5 1.8(2) . . . .
C2 C1 C10 N6 4.1(2) . . . .
C2 C1 C10 N8 -176.26(15) . . . .
C2 C3 C4 C5 0.9(3) . . . .
C3 C4 C5 C6 0.3(3) . . . .
C3 C4 C5 C7 -177.36(16) . . . .
C4 C5 C6 C1 -1.7(2) . . . .
C4 C5 C7 N2 -167.42(15) . . . .
C4 C5 C7 N3 14.7(2) . . . .
C6 C1 C2 C3 -0.6(2) . . . .
C6 C1 C10 N6 -176.89(14) . . . .
C6 C1 C10 N8 2.7(2) . . . .
C6 C5 C7 N2 15.0(2) . . . .
C6 C5 C7 N3 -162.85(15) . . . .
C7 N2 C9 N1 -5.4(2) . . . .
C7 N2 C9 N4 174.02(15) . . . .
C7 N3 C8 N1 -4.0(2) . . . .
C7 N3 C8 N5 177.71(15) . . . .
C7 C5 C6 C1 175.90(14) . . . .
C8 N1 C9 N2 4.3(2) . . . .
C8 N1 C9 N4 -175.08(15) . . . .
C8 N3 C7 N2 2.8(2) . . . .
C8 N3 C7 C5 -179.37(14) . . . .
C9 N1 C8 N3 0.4(2) . . . .
C9 N1 C8 N5 178.65(15) . . . .
C9 N2 C7 N3 1.5(2) . . . .
C9 N2 C7 C5 -176.25(14) . . . .
C10 N6 C12 N7 0.6(2) . . . .
C10 N6 C12 N9 -178.40(15) . . . .
C10 N8 C11 N7 1.3(2) . . . .
C10 N8 C11 N10 179.89(15) . . . .
C10 C1 C2 C3 178.37(16) . . . .
C10 C1 C6 C5 -177.18(14) . . . .
C11 N7 C12 N6 -0.2(2) . . . .
C11 N7 C12 N9 178.79(15) . . . .
C11 N8 C10 N6 -1.0(2) . . . .
C11 N8 C10 C1 179.46(14) . . . .
C12 N6 C10 N8 0.0(2) . . . .
C12 N6 C10 C1 179.61(13) . . . .
C12 N7 C11 N8 -0.8(2) . . . .
C12 N7 C11 N10 -179.41(15) . . . .

_cod_database_fobs_code 4517259
