#------------------------------------------------------------------------------
#$Date: 2021-06-24 07:49:27 +0300 (Thu, 24 Jun 2021) $
#$Revision: 266663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022396.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022396
loop_
_publ_author_name
'Parisi, Emmanuele'
'Centore, Roberto'
_publ_section_title
;
 Stabilization of an elusive tautomer by metal coordination
;
_journal_coeditor_code           JX3062
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621006203
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Zn Br2 (C8 H7 N7)2], H2 O'
_chemical_formula_moiety         'C16 H16 Br2 N14 O Zn'
_chemical_formula_sum            'C16 H16 Br2 N14 O Zn'
_chemical_formula_weight         645.62
_chemical_name_systematic
'Dibromido[4-methyl-7-(pyrazin-2-yl)-2H-[1,2,4]triazolo[3,2-c][1,2,4]triazole][4-methyl-7-(pyrazin-2-yl)-3H-[1,2,4]triazolo[3,2-c][1,2,4]triazole]zinc(II) 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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                112.53(2)
_cell_angle_beta                 107.78(3)
_cell_angle_gamma                92.16(2)
_cell_formula_units_Z            2
_cell_length_a                   8.396(2)
_cell_length_b                   12.305(3)
_cell_length_c                   12.724(3)
_cell_measurement_reflns_used    467
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.430
_cell_measurement_theta_min      2.501
_cell_volume                     1138.2(6)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg et al., 2000)
;
_computing_data_collection
;
COLLECT (Nonius, 1999)
;
_computing_data_reduction
;
EvalCCD (Duisenberg et al., 2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare et al., 1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12306
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.997
_exptl_absorpt_coefficient_mu    4.632
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.739
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0466
_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)+(0.0621P)²+1.6216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3636
_reflns_number_total             5090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jx3062sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1138.1(5)
_cod_database_code               2022396
_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   0.259
_shelx_estimated_absorpt_t_max   0.458
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7622(6) -0.1592(4) 0.2765(5) 0.0327(10) Uani d 1 . .
C C2A 0.8753(7) -0.1982(5) 0.3538(5) 0.0419(12) Uani d 1 . .
H H2A 0.910796 -0.152912 0.437155 0.050 Uiso calc 1 . .
C C3A 0.8825(7) -0.3578(5) 0.1909(6) 0.0473(13) Uani d 1 . .
H H3A 0.919272 -0.429248 0.157203 0.057 Uiso calc 1 . .
C C4A 0.7757(8) -0.3151(5) 0.1150(6) 0.0499(14) Uani d 1 . .
H H4A 0.747553 -0.357230 0.031646 0.060 Uiso calc 1 . .
C C5A 0.6867(6) -0.0542(4) 0.3258(5) 0.0328(10) Uani d 1 . .
C C6A 0.5263(6) 0.0829(4) 0.3413(4) 0.0323(10) Uani d 1 . .
C C7A 0.3906(6) 0.0624(5) 0.1628(5) 0.0394(11) Uani d 1 . .
C C8A 0.2693(8) 0.0807(7) 0.0606(5) 0.0581(17) Uani d 1 . .
H H8A 0.273891 0.023930 -0.014849 0.087 Uiso calc 1 . .
H H8B 0.299509 0.160286 0.068690 0.087 Uiso calc 1 . .
H H8C 0.156311 0.069745 0.061995 0.087 Uiso calc 1 . .
N N1A 0.7145(5) 0.0033(4) 0.4421(4) 0.0394(10) Uani d 1 . .
N N2A 0.6147(6) 0.0897(4) 0.4513(4) 0.0391(10) Uani d 1 . .
H H2NA 0.607(7) 0.138(4) 0.517(3) 0.047 Uiso d 1 . .
N N3A 0.4115(5) 0.1312(4) 0.2834(4) 0.0352(9) Uani d 1 . .
N N4A 0.4836(5) -0.0220(4) 0.1438(4) 0.0394(10) Uani d 1 . .
N N5A 0.5711(5) -0.0065(4) 0.2614(4) 0.0334(9) Uani d 1 . .
N N6A 0.7115(6) -0.2166(4) 0.1556(4) 0.0445(11) Uani d 1 . .
N N7A 0.9342(6) -0.2990(4) 0.3114(5) 0.0472(11) Uani d 1 . .
C C1B 0.6464(6) 0.3015(4) 0.7817(4) 0.0335(10) Uani d 1 . .
C C2B 0.7013(8) 0.3681(5) 0.9056(5) 0.0525(15) Uani d 1 . .
H H2B 0.653069 0.434809 0.935948 0.063 Uiso calc 1 . .
C C3B 0.8740(8) 0.2402(6) 0.9334(6) 0.0560(16) Uani d 1 . .
H H3B 0.954592 0.215786 0.984276 0.067 Uiso calc 1 . .
C C4B 0.8170(7) 0.1699(5) 0.8100(6) 0.0476(14) Uani d 1 . .
H H4B 0.860005 0.100278 0.780550 0.057 Uiso calc 1 . .
C C5B 0.5245(6) 0.3357(4) 0.6953(4) 0.0333(10) Uani d 1 . .
C C6B 0.3573(6) 0.4326(4) 0.6126(5) 0.0364(11) Uani d 1 . .
C C7B 0.3548(6) 0.5944(4) 0.7617(5) 0.0352(10) Uani d 1 . .
C C8B 0.3150(7) 0.7132(5) 0.8251(6) 0.0474(13) Uani d 1 . .
H H8D 0.201770 0.703714 0.826530 0.071 Uiso calc 1 . .
H H8E 0.323254 0.762347 0.783202 0.071 Uiso calc 1 . .
H H8F 0.394277 0.750544 0.906771 0.071 Uiso calc 1 . .
N N1B 0.4712(6) 0.2739(4) 0.5773(4) 0.0408(10) Uani d 1 . .
N N2B 0.3645(5) 0.3337(4) 0.5216(4) 0.0412(10) Uani d 1 . .
N N3B 0.2928(5) 0.5339(4) 0.6371(4) 0.0376(10) Uani d 1 . .
H H3NB 0.245(6) 0.563(5) 0.588(4) 0.045 Uiso d 1 . .
N N4B 0.4512(5) 0.5378(4) 0.8169(4) 0.0351(9) Uani d 1 . .
N N5B 0.4513(5) 0.4356(3) 0.7202(3) 0.0310(8) Uani d 1 . .
N N6B 0.7007(5) 0.2004(4) 0.7322(4) 0.0388(10) Uani d 1 . .
N N7B 0.8197(7) 0.3407(5) 0.9827(5) 0.0585(14) Uani d 1 . .
Zn Zn 0.25393(7) 0.24715(5) 0.33982(5) 0.03379(16) Uani d 1 . .
Br Br1 0.00038(7) 0.11388(5) 0.29176(6) 0.04583(17) Uani d 1 . .
Br Br2 0.20342(8) 0.39584(6) 0.26552(7) 0.0577(2) Uani d 1 . .
O O1W 0.1184(9) 0.6539(6) 0.5184(5) 0.103(2) Uani d 1 . .
H H1W 0.061280 0.710175 0.572921 0.124 Uiso d 1 . .
H H2W 0.050768 0.636549 0.434186 0.124 Uiso d 1 . .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N6A C1A C2A . . 122.7(5) ?
N6A C1A C5A . . 117.0(4) ?
C2A C1A C5A . . 120.3(5) ?
N7A C2A C1A . . 121.4(5) ?
N7A C2A H2A . . 119.3 ?
C1A C2A H2A . . 119.3 ?
N7A C3A C4A . . 121.7(5) ?
N7A C3A H3A . . 119.2 ?
C4A C3A H3A . . 119.2 ?
N6A C4A C3A . . 123.0(6) ?
N6A C4A H4A . . 118.5 ?
C3A C4A H4A . . 118.5 ?
N1A C5A N5A . . 110.0(4) ?
N1A C5A C1A . . 122.7(4) ?
N5A C5A C1A . . 127.1(5) ?
N3A C6A N2A . . 143.3(5) ?
N3A C6A N5A . . 110.0(4) ?
N2A C6A N5A . . 106.7(4) ?
N4A C7A N3A . . 115.8(4) ?
N4A C7A C8A . . 121.6(5) ?
N3A C7A C8A . . 122.7(5) ?
C7A C8A H8A . . 109.5 ?
C7A C8A H8B . . 109.5 ?
H8A C8A H8B . . 109.5 ?
C7A C8A H8C . . 109.5 ?
H8A C8A H8C . . 109.5 ?
H8B C8A H8C . . 109.5 ?
C5A N1A N2A . . 105.5(4) ?
C6A N2A N1A . . 110.4(4) ?
C6A N2A H2NA . . 125(4) ?
N1A N2A H2NA . . 124(4) ?
C6A N3A C7A . . 102.1(4) ?
C6A N3A Zn . . 131.9(4) ?
C7A N3A Zn . . 124.5(3) ?
C7A N4A N5A . . 101.0(4) ?
C6A N5A C5A . . 107.4(4) ?
C6A N5A N4A . . 111.0(4) ?
C5A N5A N4A . . 141.5(4) ?
C4A N6A C1A . . 114.9(5) ?
C2A N7A C3A . . 116.3(5) ?
N6B C1B C2B . . 122.1(5) ?
N6B C1B C5B . . 115.0(5) ?
C2B C1B C5B . . 122.9(5) ?
N7B C2B C1B . . 122.6(6) ?
N7B C2B H2B . . 118.7 ?
C1B C2B H2B . . 118.7 ?
N7B C3B C4B . . 123.3(5) ?
N7B C3B H3B . . 118.4 ?
C4B C3B H3B . . 118.4 ?
N6B C4B C3B . . 121.1(5) ?
N6B C4B H4B . . 119.5 ?
C3B C4B H4B . . 119.5 ?
N1B C5B N5B . . 108.6(4) ?
N1B C5B C1B . . 123.8(5) ?
N5B C5B C1B . . 127.5(4) ?
N2B C6B N5B . . 110.8(4) ?
N2B C6B N3B . . 143.1(5) ?
N5B C6B N3B . . 106.1(4) ?
N4B C7B N3B . . 113.8(4) ?
N4B C7B C8B . . 124.0(5) ?
N3B C7B C8B . . 122.2(5) ?
C7B C8B H8D . . 109.5 ?
C7B C8B H8E . . 109.5 ?
H8D C8B H8E . . 109.5 ?
C7B C8B H8F . . 109.5 ?
H8D C8B H8F . . 109.5 ?
H8E C8B H8F . . 109.5 ?
C5B N1B N2B . . 109.4(4) ?
C6B N2B N1B . . 105.0(4) ?
C6B N2B Zn . . 139.0(3) ?
N1B N2B Zn . . 115.6(3) ?
C6B N3B C7B . . 105.6(4) ?
C6B N3B H3NB . . 128(4) ?
C7B N3B H3NB . . 125(4) ?
C7B N4B N5B . . 101.7(4) ?
C6B N5B C5B . . 106.2(4) ?
C6B N5B N4B . . 112.9(4) ?
C5B N5B N4B . . 140.8(4) ?
C1B N6B C4B . . 115.7(5) ?
C2B N7B C3B . . 115.2(6) ?
N2B Zn N3A . . 105.76(17) ?
N2B Zn Br2 . . 106.45(13) ?
N3A Zn Br2 . . 118.70(12) ?
N2B Zn Br1 . . 109.44(14) ?
N3A Zn Br1 . . 102.56(12) ?
Br2 Zn Br1 . . 113.50(4) ?
H1W O1W H2W . . 107.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A N6A . 1.338(7) ?
C1A C2A . 1.388(7) ?
C1A C5A . 1.466(7) ?
C2A N7A . 1.330(7) ?
C2A H2A . 0.9300 ?
C3A N7A . 1.335(8) ?
C3A C4A . 1.381(8) ?
C3A H3A . 0.9300 ?
C4A N6A . 1.329(7) ?
C4A H4A . 0.9300 ?
C5A N1A . 1.310(7) ?
C5A N5A . 1.372(6) ?
C6A N3A . 1.330(6) ?
C6A N2A . 1.337(6) ?
C6A N5A . 1.339(6) ?
C7A N4A . 1.315(7) ?
C7A N3A . 1.390(7) ?
C7A C8A . 1.487(7) ?
C8A H8A . 0.9600 ?
C8A H8B . 0.9600 ?
C8A H8C . 0.9600 ?
N1A N2A . 1.371(6) ?
N2A H2NA . 0.84(2) ?
N3A Zn . 2.059(4) ?
N4A N5A . 1.384(6) ?
C1B N6B . 1.330(6) ?
C1B C2B . 1.381(8) ?
C1B C5B . 1.460(7) ?
C2B N7B . 1.322(7) ?
C2B H2B . 0.9300 ?
C3B N7B . 1.324(8) ?
C3B C4B . 1.382(9) ?
C3B H3B . 0.9300 ?
C4B N6B . 1.340(7) ?
C4B H4B . 0.9300 ?
C5B N1B . 1.313(7) ?
C5B N5B . 1.366(6) ?
C6B N2B . 1.339(7) ?
C6B N5B . 1.341(6) ?
C6B N3B . 1.342(6) ?
C7B N4B . 1.305(6) ?
C7B N3B . 1.379(7) ?
C7B C8B . 1.482(7) ?
C8B H8D . 0.9600 ?
C8B H8E . 0.9600 ?
C8B H8F . 0.9600 ?
N1B N2B . 1.381(6) ?
N2B Zn . 2.018(4) ?
N3B H3NB . 0.85(2) ?
N4B N5B . 1.382(6) ?
Zn Br2 . 2.3581(9) ?
Zn Br1 . 2.4017(11) ?
O1W H1W . 1.0251 ?
O1W H2W . 0.9795 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2A H2A Br1 2_656 0.93 3.13 3.995(6) 154.9 yes
N2A H2NA N1B . 0.84(2) 2.09(4) 2.786(6) 139(5) yes
N2A H2NA N6B . 0.84(2) 2.39(4) 3.126(6) 145(5) yes
C2B H2B N4B . 0.93 2.62 3.276(7) 128.5 yes
C4B H4B Br1 2_656 0.93 2.86 3.791(6) 175.5 yes
N3B H3NB O1W . 0.85(2) 1.85(3) 2.669(6) 163(6) yes
O1W H1W Br1 2_566 1.03 2.39 3.375(6) 161.9 yes
O1W H2W N7A 1_465 0.98 2.03 2.901(7) 147.6 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N6A C1A C2A N7A . . . . -3.1(8) ?
C5A C1A C2A N7A . . . . 174.1(5) ?
N7A C3A C4A N6A . . . . -3.0(9) ?
N6A C1A C5A N1A . . . . 173.9(5) ?
C2A C1A C5A N1A . . . . -3.5(7) ?
N6A C1A C5A N5A . . . . -1.2(7) ?
C2A C1A C5A N5A . . . . -178.6(5) ?
N5A C5A N1A N2A . . . . -0.3(5) ?
C1A C5A N1A N2A . . . . -176.1(4) ?
N3A C6A N2A N1A . . . . 178.4(6) ?
N5A C6A N2A N1A . . . . -0.9(6) ?
C5A N1A N2A C6A . . . . 0.7(6) ?
N2A C6A N3A C7A . . . . -178.7(7) ?
N5A C6A N3A C7A . . . . 0.6(5) ?
N2A C6A N3A Zn . . . . -12.6(10) ?
N5A C6A N3A Zn . . . . 166.7(3) ?
N4A C7A N3A C6A . . . . -0.4(6) ?
C8A C7A N3A C6A . . . . 178.6(5) ?
N4A C7A N3A Zn . . . . -168.0(4) ?
C8A C7A N3A Zn . . . . 11.1(7) ?
N3A C7A N4A N5A . . . . 0.1(6) ?
C8A C7A N4A N5A . . . . -178.9(5) ?
N3A C6A N5A C5A . . . . -178.9(4) ?
N2A C6A N5A C5A . . . . 0.7(5) ?
N3A C6A N5A N4A . . . . -0.6(5) ?
N2A C6A N5A N4A . . . . 179.0(4) ?
N1A C5A N5A C6A . . . . -0.3(5) ?
C1A C5A N5A C6A . . . . 175.3(5) ?
N1A C5A N5A N4A . . . . -177.7(5) ?
C1A C5A N5A N4A . . . . -2.1(9) ?
C7A N4A N5A C6A . . . . 0.3(5) ?
C7A N4A N5A C5A . . . . 177.6(6) ?
C3A C4A N6A C1A . . . . 2.0(8) ?
C2A C1A N6A C4A . . . . 1.0(7) ?
C5A C1A N6A C4A . . . . -176.3(5) ?
C1A C2A N7A C3A . . . . 2.1(8) ?
C4A C3A N7A C2A . . . . 0.8(8) ?
N6B C1B C2B N7B . . . . 4.8(10) ?
C5B C1B C2B N7B . . . . -175.6(6) ?
N7B C3B C4B N6B . . . . -0.2(10) ?
N6B C1B C5B N1B . . . . -0.6(7) ?
C2B C1B C5B N1B . . . . 179.8(5) ?
N6B C1B C5B N5B . . . . -178.4(5) ?
C2B C1B C5B N5B . . . . 2.0(8) ?
N5B C5B N1B N2B . . . . 1.5(6) ?
C1B C5B N1B N2B . . . . -176.7(4) ?
N5B C6B N2B N1B . . . . -0.9(6) ?
N3B C6B N2B N1B . . . . 176.8(7) ?
N5B C6B N2B Zn . . . . 172.4(4) ?
N3B C6B N2B Zn . . . . -9.9(12) ?
C5B N1B N2B C6B . . . . -0.4(6) ?
C5B N1B N2B Zn . . . . -175.5(3) ?
N2B C6B N3B C7B . . . . -177.2(7) ?
N5B C6B N3B C7B . . . . 0.5(5) ?
N4B C7B N3B C6B . . . . -0.9(6) ?
C8B C7B N3B C6B . . . . 178.7(5) ?
N3B C7B N4B N5B . . . . 0.8(5) ?
C8B C7B N4B N5B . . . . -178.7(5) ?
N2B C6B N5B C5B . . . . 1.8(6) ?
N3B C6B N5B C5B . . . . -176.8(4) ?
N2B C6B N5B N4B . . . . 178.5(4) ?
N3B C6B N5B N4B . . . . -0.1(6) ?
N1B C5B N5B C6B . . . . -2.0(5) ?
C1B C5B N5B C6B . . . . 176.1(5) ?
N1B C5B N5B N4B . . . . -177.2(5) ?
C1B C5B N5B N4B . . . . 0.9(10) ?
C7B N4B N5B C6B . . . . -0.4(5) ?
C7B N4B N5B C5B . . . . 174.6(6) ?
C2B C1B N6B C4B . . . . -2.5(8) ?
C5B C1B N6B C4B . . . . 177.8(5) ?
C3B C4B N6B C1B . . . . 0.3(8) ?
C1B C2B N7B C3B . . . . -4.3(10) ?
C4B C3B N7B C2B . . . . 2.1(10) ?

_cod_database_fobs_code 2022396
