#------------------------------------------------------------------------------
#$Date: 2024-08-13 04:58:08 +0300 (Tue, 13 Aug 2024) $
#$Revision: 294093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312574.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_2312574
loop_
_publ_author_name
'Dailey, Maegan'
'Jackson, Eric W.'
'Ramadhar, Timothy R.'
_publ_section_title
;
 Crystal structures, phase transition, and Hirshfeld surface analyses of
 the bromide and chloride congeners of
 aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) halide.
;
_journal_coeditor_code           ZO3049
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S205322962400737X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Zn (C18 H12 N6) (H2 O)] Br2'
_chemical_formula_moiety         'C18 H14 N6 O Zn 2+, 2(Br -)'
_chemical_formula_sum            'C18 H14 Br2 N6 O Zn'
_chemical_formula_weight         555.54
_chemical_name_systematic
;
Aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) dibromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.216(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9449(3)
_cell_length_b                   14.1246(4)
_cell_length_c                   14.3921(4)
_cell_measurement_reflns_used    8464
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.3040
_cell_measurement_theta_min      5.2740
_cell_volume                     2018.44(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15009
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.718
_diffrn_reflns_theta_min         3.075
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.512
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO (Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.076
_refine_diff_density_max         2.598
_refine_diff_density_min         -2.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         15009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0748
_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)+(0.1012P)²+19.7227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.2490
_reflns_number_gt                12314
_reflns_number_total             15009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zo3049sup1.cif
_cod_data_source_block           2
_cod_database_code               2312574
_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   0.537
_shelx_estimated_absorpt_t_max   0.637
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Br Br1A 0.51785(13) 0.39556(8) -0.19945(8) 0.0272(3) Uani d 1 . .
Zn Zn1A 0.4445(2) 0.250000 -0.14180(12) 0.0188(4) Uani d 1 . .
O O1A 0.2438(11) 0.250000 -0.1423(7) 0.025(2) Uani d 1 . .
H H11A 0.217818 0.297694 -0.113437 0.037 Uiso calc 1 . .
N N1A 0.4900(13) 0.250000 0.0004(8) 0.018(2) Uani d 1 . .
N N2A 0.5952(9) 0.3342(6) 0.3352(5) 0.0195(17) Uani d 1 . .
N N3A 0.6551(14) 0.250000 0.4743(8) 0.023(3) Uani d 1 . .
N N4A 0.6939(10) 0.5938(6) 0.5673(6) 0.0247(19) Uani d 1 . .
C C1A 0.5016(12) 0.3313(8) 0.0483(7) 0.024(2) Uani d 1 . .
H H1A 0.491204 0.389326 0.015232 0.029 Uiso calc 1 . .
C C2A 0.5281(12) 0.3345(7) 0.1434(7) 0.023(2) Uani d 1 . .
H H2A 0.535557 0.393453 0.175007 0.028 Uiso calc 1 . .
C C3A 0.5437(14) 0.250000 0.1919(10) 0.017(3) Uani d 1 . .
C C4A 0.5795(14) 0.250000 0.2934(10) 0.019(3) Uani d 1 . .
C C5A 0.6331(10) 0.3296(7) 0.4252(7) 0.019(2) Uani d 1 . .
C C6A 0.6908(11) 0.5116(8) 0.6145(7) 0.025(2) Uani d 1 . .
H H6A 0.703046 0.513321 0.680412 0.030 Uiso calc 1 . .
C C7A 0.6707(11) 0.4247(8) 0.5716(7) 0.024(2) Uani d 1 . .
H H7A 0.667616 0.368558 0.607723 0.028 Uiso calc 1 . .
C C8A 0.6550(11) 0.4205(7) 0.4750(7) 0.021(2) Uani d 1 . .
C C9A 0.6580(11) 0.5050(8) 0.4256(7) 0.023(2) Uani d 1 . .
H H9A 0.647239 0.505068 0.359552 0.028 Uiso calc 1 . .
C C10A 0.6772(12) 0.5896(8) 0.4743(8) 0.025(2) Uani d 1 . .
H H10A 0.678383 0.647062 0.440054 0.030 Uiso calc 1 . .
Br Br1B 1.05191(13) 0.89653(8) 0.70567(8) 0.0283(3) Uani d 1 . .
Zn Zn1B 0.9667(2) 0.750000 0.65229(12) 0.0195(4) Uani d 1 . .
O O1B 0.7682(11) 0.750000 0.6634(7) 0.023(2) Uani d 1 . .
H H11B 0.734605 0.702329 0.636010 0.034 Uiso calc 1 . .
N N1B 0.9873(13) 0.750000 0.5087(8) 0.019(2) Uani d 1 . .
N N2B 1.0945(9) 0.6655(6) 0.1829(5) 0.0207(17) Uani d 1 . .
N N3B 1.1542(14) 0.750000 0.0484(8) 0.023(3) Uani d 1 . .
N N4B 1.1930(10) 0.4068(7) -0.0417(7) 0.027(2) Uani d 1 . .
C C1B 0.9983(11) 0.6680(7) 0.4624(7) 0.021(2) Uani d 1 . .
H H1B 0.990069 0.610066 0.495178 0.026 Uiso calc 1 . .
C C2B 1.0210(11) 0.6655(7) 0.3695(7) 0.021(2) Uani d 1 . .
H H2B 1.024817 0.606538 0.337918 0.025 Uiso calc 1 . .
C C3B 1.0384(15) 0.750000 0.3215(9) 0.019(3) Uani d 1 . .
C C4B 1.0748(16) 0.750000 0.2226(10) 0.022(3) Uani d 1 . .
C C5B 1.1342(11) 0.6698(7) 0.0956(7) 0.020(2) Uani d 1 . .
C C6B 1.1696(12) 0.4101(8) 0.0489(8) 0.028(2) Uani d 1 . .
H H6B 1.166444 0.352345 0.082496 0.033 Uiso calc 1 . .
C C7B 1.1496(11) 0.4943(8) 0.0956(7) 0.024(2) Uani d 1 . .
H H7B 1.131843 0.493912 0.159808 0.029 Uiso calc 1 . .
C C8B 1.1561(10) 0.5787(8) 0.0475(7) 0.021(2) Uani d 1 . .
C C9B 1.1812(12) 0.5762(8) -0.0457(7) 0.025(2) Uani d 1 . .
H H9B 1.185786 0.632949 -0.080740 0.030 Uiso calc 1 . .
C C10B 1.1997(12) 0.4888(8) -0.0872(8) 0.028(2) Uani d 1 . .
H H10B 1.217953 0.487364 -0.151269 0.034 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 0 0.0596
1 -2 0 0.0219
-1 1 0 0.0463
0 1 -2 0.0999
1 -1 0 0.0294
-1 0 0 0.0299
1 2 0 0.0601
-1 -2 0 0.0185
0 1 2 0.0116
1 0 -2 0.0953
0 0 1 0.0021
-1 2 2 0.0253
0 1 0 0.0673
-1 1 -2 0.0882
1 1 2 0.0116
0 -1 -2 0.0891
1 1 0 0.0519
1 -2 2 0.0014
-1 0 2 0.0054
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
Br1A Zn1A Br1A . 4_565 122.19(10) ?
O1A Zn1A Br1A . 4_565 109.21(12) ?
O1A Zn1A Br1A . . 109.21(12) ?
O1A Zn1A N1A . . 99.6(5) ?
N1A Zn1A Br1A . . 107.11(15) ?
N1A Zn1A Br1A . 4_565 107.11(15) ?
Zn1A O1A H11A . . 109.5 ?
Zn1A O1A H11A . 4_565 109.47(15) ?
H11A O1A H11A . 4_565 106.6 ?
C1A N1A Zn1A 4_565 . 121.0(6) ?
C1A N1A Zn1A . . 121.0(6) ?
C1A N1A C1A . 4_565 117.9(12) ?
C5A N2A C4A . . 114.5(9) ?
C5A N3A C5A 4_565 . 114.1(12) ?
C10A N4A C6A . . 117.4(9) ?
N1A C1A H1A . . 118.5 ?
N1A C1A C2A . . 122.9(10) ?
C2A C1A H1A . . 118.5 ?
C1A C2A H2A . . 120.6 ?
C1A C2A C3A . . 118.8(10) ?
C3A C2A H2A . . 120.6 ?
C2A C3A C2A 4_565 . 118.7(13) ?
C2A C3A C4A 4_565 . 120.6(7) ?
C2A C3A C4A . . 120.6(7) ?
N2A C4A N2A . 4_565 125.4(13) ?
N2A C4A C3A . . 117.3(6) ?
N2A C4A C3A 4_565 . 117.3(6) ?
N2A C5A N3A . . 125.8(9) ?
N2A C5A C8A . . 117.1(9) ?
N3A C5A C8A . . 117.1(9) ?
N4A C6A H6A . . 118.4 ?
N4A C6A C7A . . 123.2(9) ?
C7A C6A H6A . . 118.4 ?
C6A C7A H7A . . 120.3 ?
C6A C7A C8A . . 119.3(10) ?
C8A C7A H7A . . 120.3 ?
C7A C8A C5A . . 121.8(9) ?
C7A C8A C9A . . 118.0(10) ?
C9A C8A C5A . . 120.2(9) ?
C8A C9A H9A . . 120.5 ?
C8A C9A C10A . . 119.0(9) ?
C10A C9A H9A . . 120.5 ?
N4A C10A C9A . . 123.1(10) ?
N4A C10A H10A . . 118.4 ?
C9A C10A H10A . . 118.4 ?
Br1B Zn1B Br1B . 4_575 123.52(11) ?
O1B Zn1B Br1B . 4_575 108.37(12) ?
O1B Zn1B Br1B . . 108.37(12) ?
O1B Zn1B N1B . . 103.4(5) ?
N1B Zn1B Br1B . . 105.66(16) ?
N1B Zn1B Br1B . 4_575 105.67(15) ?
Zn1B O1B H11B . . 109.5 ?
Zn1B O1B H11B . 4_575 109.47(15) ?
H11B O1B H11B . 4_575 106.6 ?
C1B N1B Zn1B . . 120.4(6) ?
C1B N1B Zn1B 4_575 . 120.4(6) ?
C1B N1B C1B . 4_575 119.1(12) ?
C5B N2B C4B . . 114.6(9) ?
C5B N3B C5B . 4_575 115.2(12) ?
C10B N4B C6B . . 117.7(9) ?
N1B C1B H1B . . 119.0 ?
N1B C1B C2B . . 122.0(10) ?
C2B C1B H1B . . 119.0 ?
C1B C2B H2B . . 120.2 ?
C1B C2B C3B . . 119.5(10) ?
C3B C2B H2B . . 120.2 ?
C2B C3B C2B . 4_575 117.7(13) ?
C2B C3B C4B 4_575 . 121.1(6) ?
C2B C3B C4B . . 121.1(6) ?
N2B C4B N2B . 4_575 125.5(13) ?
N2B C4B C3B . . 117.2(6) ?
N2B C4B C3B 4_575 . 117.2(6) ?
N2B C5B N3B . . 125.0(10) ?
N2B C5B C8B . . 117.2(9) ?
N3B C5B C8B . . 117.8(9) ?
N4B C6B H6B . . 118.6 ?
N4B C6B C7B . . 122.7(10) ?
C7B C6B H6B . . 118.6 ?
C6B C7B H7B . . 120.5 ?
C8B C7B C6B . . 119.0(10) ?
C8B C7B H7B . . 120.5 ?
C7B C8B C5B . . 120.2(9) ?
C9B C8B C5B . . 121.1(10) ?
C9B C8B C7B . . 118.7(10) ?
C8B C9B H9B . . 120.7 ?
C8B C9B C10B . . 118.6(10) ?
C10B C9B H9B . . 120.7 ?
N4B C10B C9B . . 123.3(10) ?
N4B C10B H10B . . 118.3 ?
C9B C10B H10B . . 118.3 ?
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
Br1A Zn1A . 2.3486(14) ?
Zn1A O1A . 1.996(11) ?
Zn1A N1A . 2.071(11) ?
O1A H11A . 0.8400 ?
O1A H11A 4_565 0.8400 ?
N1A C1A 4_565 1.341(12) ?
N1A C1A . 1.341(12) ?
N2A C4A . 1.338(10) ?
N2A C5A . 1.329(12) ?
N3A C5A . 1.339(12) ?
N3A C5A 4_565 1.339(12) ?
N4A C6A . 1.347(14) ?
N4A C10A . 1.341(14) ?
C1A H1A . 0.9500 ?
C1A C2A . 1.380(14) ?
C2A H2A . 0.9500 ?
C2A C3A . 1.387(13) ?
C3A C4A . 1.484(19) ?
C5A C8A . 1.481(14) ?
C6A H6A . 0.9500 ?
C6A C7A . 1.383(15) ?
C7A H7A . 0.9500 ?
C7A C8A . 1.391(14) ?
C8A C9A . 1.392(15) ?
C9A H9A . 0.9500 ?
C9A C10A . 1.393(15) ?
C10A H10A . 0.9500 ?
Br1B Zn1B . 2.3493(14) ?
Zn1B O1B . 1.989(11) ?
Zn1B N1B . 2.088(11) ?
O1B H11B . 0.8400 ?
O1B H11B 4_575 0.8400 ?
N1B C1B . 1.343(12) ?
N1B C1B 4_575 1.344(12) ?
N2B C4B . 1.343(11) ?
N2B C5B . 1.339(13) ?
N3B C5B . 1.341(12) ?
N3B C5B 4_575 1.341(12) ?
N4B C6B . 1.337(15) ?
N4B C10B . 1.335(15) ?
C1B H1B . 0.9500 ?
C1B C2B . 1.370(14) ?
C2B H2B . 0.9500 ?
C2B C3B . 1.395(12) ?
C3B C4B . 1.487(19) ?
C5B C8B . 1.483(14) ?
C6B H6B . 0.9500 ?
C6B C7B . 1.386(16) ?
C7B H7B . 0.9500 ?
C7B C8B . 1.383(15) ?
C8B C9B . 1.379(15) ?
C9B H9B . 0.9500 ?
C9B C10B . 1.387(16) ?
C10B H10B . 0.9500 ?
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
O1A H11A N4B 1_455 0.84 1.88 2.709(11) 169.5 yes
O1B H11B N4A . 0.84 1.86 2.685(11) 168.7 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
Zn1A N1A C1A C2A . . . . 178.2(9) ?
N1A C1A C2A C3A . . . . 0.1(18) ?
N2A C5A C8A C7A . . . . 168.1(10) ?
N2A C5A C8A C9A . . . . -10.7(15) ?
N3A C5A C8A C7A . . . . -12.8(15) ?
N3A C5A C8A C9A . . . . 168.4(11) ?
N4A C6A C7A C8A . . . . 1.2(17) ?
C1A N1A C1A C2A 4_565 . . . 2(2) ?
C1A C2A C3A C2A . . . 4_565 -2(2) ?
C1A C2A C3A C4A . . . . 176.7(12) ?
C2A C3A C4A N2A 4_565 . . . 178.8(12) ?
C2A C3A C4A N2A . . . 4_565 -178.8(12) ?
C2A C3A C4A N2A . . . . 0.2(19) ?
C2A C3A C4A N2A 4_565 . . 4_565 -0.2(19) ?
C4A N2A C5A N3A . . . . -0.2(17) ?
C4A N2A C5A C8A . . . . 178.8(10) ?
C5A N2A C4A N2A . . . 4_565 2(2) ?
C5A N2A C4A C3A . . . . -177.1(11) ?
C5A N3A C5A N2A 4_565 . . . -1(2) ?
C5A N3A C5A C8A 4_565 . . . 179.8(8) ?
C5A C8A C9A C10A . . . . 179.2(10) ?
C6A N4A C10A C9A . . . . -0.5(17) ?
C6A C7A C8A C5A . . . . -180.0(10) ?
C6A C7A C8A C9A . . . . -1.1(16) ?
C7A C8A C9A C10A . . . . 0.3(16) ?
C8A C9A C10A N4A . . . . 0.5(17) ?
C10A N4A C6A C7A . . . . -0.4(17) ?
Zn1B N1B C1B C2B . . . . -175.5(9) ?
N1B C1B C2B C3B . . . . 2.5(18) ?
N2B C5B C8B C7B . . . . -7.0(15) ?
N2B C5B C8B C9B . . . . 172.1(10) ?
N3B C5B C8B C7B . . . . 173.7(11) ?
N3B C5B C8B C9B . . . . -7.1(16) ?
N4B C6B C7B C8B . . . . -1.0(18) ?
C1B N1B C1B C2B 4_575 . . . 0(2) ?
C1B C2B C3B C2B . . . 4_575 -5(2) ?
C1B C2B C3B C4B . . . . 174.8(12) ?
C2B C3B C4B N2B . . . . -2(2) ?
C2B C3B C4B N2B 4_575 . . 4_575 2(2) ?
C2B C3B C4B N2B 4_575 . . . 177.6(13) ?
C2B C3B C4B N2B . . . 4_575 -177.6(13) ?
C4B N2B C5B N3B . . . . 0.0(17) ?
C4B N2B C5B C8B . . . . -179.3(11) ?
C5B N2B C4B N2B . . . 4_575 -2(2) ?
C5B N2B C4B C3B . . . . -176.5(12) ?
C5B N3B C5B N2B 4_575 . . . 1(2) ?
C5B N3B C5B C8B 4_575 . . . -179.4(8) ?
C5B C8B C9B C10B . . . . -179.4(10) ?
C6B N4B C10B C9B . . . . -1.2(18) ?
C6B C7B C8B C5B . . . . 179.6(11) ?
C6B C7B C8B C9B . . . . 0.4(16) ?
C7B C8B C9B C10B . . . . -0.3(16) ?
C8B C9B C10B N4B . . . . 0.7(18) ?
C10B N4B C6B C7B . . . . 1.3(18) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.415(3) 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.335(2) -1.0001 0.0001 -0.0019 -0.0001 -1.0000 -0.0002 0.1615 -0.0003 1.0002
3 0.1513(16) -1.0012 0.0008 -0.0337 0.0013 1.0002 0.0000 0.0702 -0.0003 -0.9961
4 0.0990(12) -1.0013 -0.0006 -0.0443 0.0014 -1.0003 -0.0001 0.0716 0.0005 1.0016

_cod_database_fobs_code 2312574
