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#$Date: 2023-12-21 17:26:02 +0200 (Thu, 21 Dec 2023) $
#$Revision: 288476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/79/1547976.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_1547976
loop_
_publ_author_name
'Quan-Guo Zhai'
'Xianhui Bu'
'Chengyu Mao'
'Xiang Zhao'
'Luke Daemen'
'Yongqiang Cheng'
'Anibal J. Ramirez-Cuesta'
'Pingyun Feng'
_publ_section_title
;
 An ultra-tunable platform for molecular engineering of high-performance
 crystalline porous materials
;
_journal_name_full               'Nature Communications'
_journal_page_first              13645
_journal_paper_doi               10.1038/ncomms13645
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C54 H31 Mg2 N6 O13 V'
_chemical_formula_weight         1071.41
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.7913(2)
_cell_length_b                   16.7913(2)
_cell_length_c                   20.6558(5)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      2.1
_cell_volume                     5043.61(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21146
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.013
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_min         1.713
_exptl_absorpt_coefficient_mu    0.147
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    0.705
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0028(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1588P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2473
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1049
_reflns_number_total             1699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            6.cif
_cod_data_source_block           6
_cod_original_cell_volume        5043.60(17)
_cod_database_code               1547976
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, 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
Mg1 Mg 0.53311(9) 0.26656(5) 0.2500 0.0328(6) Uani 0.6667 4 d S T P . .
V1 V 0.53311(9) 0.26656(5) 0.2500 0.0328(6) Uani 0.3333 4 d S T P . .
O1 O 0.6667 0.3333 0.2500 0.0363(16) Uani 1 12 d S T P . .
O2 O 0.52369(15) 0.17870(15) 0.18089(12) 0.0601(8) Uani 1 1 d . . . . .
N1 N 0.3809(4) 0.19047(18) 0.2500 0.070(2) Uani 1 4 d S T P . .
N2 N 0.0465(2) -0.0465(2) 0.2500 0.092(3) Uani 1 4 d S T P . .
C1 C 0.3324(3) 0.2331(3) 0.2500 0.084(2) Uani 1 2 d S T P . .
H1 H 0.3650 0.2984 0.2500 0.101 Uiso 1 2 calc R U P . .
C2 C 0.2398(4) 0.1896(4) 0.2500 0.092(2) Uani 1 2 d S T P . .
H2 H 0.2082 0.2233 0.2500 0.111 Uiso 1 2 calc R U P . .
C3 C 0.1931(5) 0.0966(3) 0.2500 0.077(3) Uani 1 4 d S T P . .
C4 C 0.0887(5) 0.0443(3) 0.2500 0.070(2) Uani 1 4 d S T P . .
C5 C 0.57673(16) 0.1535(3) 0.1584(2) 0.0556(14) Uani 1 2 d S T P . .
C6 C 0.5647(7) 0.0946(6) 0.1009(4) 0.060(5) Uani 0.5 1 d . . P . .
C7 C 0.4883(9) 0.0676(7) 0.0661(6) 0.074(3) Uani 0.5 1 d . . P . .
H7 H 0.4452 0.0860 0.0798 0.088 Uiso 0.5 1 d R U P . .
C8 C 0.464(4) 0.002(6) 0.013(7) 0.32(4) Uani 0.5 1 d . . P . .
C9 C 0.5366(14) 0.0000 0.0000 0.054(4) Uani 0.5 2 d S T P . .
C10 C 0.6151(9) 0.0147(9) 0.0287(5) 0.123(5) Uani 0.5 1 d . . P . .
H10 H 0.6552 -0.0072 0.0147 0.148 Uiso 0.5 1 d R U P . .
C11 C 0.6264(8) 0.0656(9) 0.0827(6) 0.118(5) Uani 0.5 1 d . . P . .
H11 H 0.6798 0.0850 0.1093 0.141 Uiso 0.5 1 d R U P . .
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'
O O 0.0106 0.0060 '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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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 Mg1 O2 93.93(7) . .
O1 Mg1 O2 93.93(7) . 9
O2 Mg1 O2 172.15(15) . 9
O1 Mg1 O2 93.93(7) . 24
O2 Mg1 O2 88.46(15) . 24
O2 Mg1 O2 91.01(15) 9 24
O1 Mg1 O2 93.93(7) . 16_556
O2 Mg1 O2 91.00(15) . 16_556
O2 Mg1 O2 88.46(15) 9 16_556
O2 Mg1 O2 172.15(15) 24 16_556
O1 Mg1 N1 180.00(15) . .
O2 Mg1 N1 86.07(7) . .
O2 Mg1 N1 86.07(7) 9 .
O2 Mg1 N1 86.07(7) 24 .
O2 Mg1 N1 86.07(7) 16_556 .
O1 Mg1 Mg1 30.0 . 14_666
O2 Mg1 Mg1 114.08(7) . 14_666
O2 Mg1 Mg1 73.17(7) 9 14_666
O2 Mg1 Mg1 73.17(7) 24 14_666
O2 Mg1 Mg1 114.08(7) 16_556 14_666
N1 Mg1 Mg1 150.0 . 14_666
O1 Mg1 V1 30.0 . 14_666
O2 Mg1 V1 114.08(7) . 14_666
O2 Mg1 V1 73.17(7) 9 14_666
O2 Mg1 V1 73.17(7) 24 14_666
O2 Mg1 V1 114.08(7) 16_556 14_666
N1 Mg1 V1 150.0 . 14_666
Mg1 Mg1 V1 0.00(4) 14_666 14_666
O1 Mg1 V1 30.0 . 3_655
O2 Mg1 V1 73.17(7) . 3_655
O2 Mg1 V1 114.08(7) 9 3_655
O2 Mg1 V1 114.08(7) 24 3_655
O2 Mg1 V1 73.17(7) 16_556 3_655
N1 Mg1 V1 150.0 . 3_655
Mg1 Mg1 V1 60.0 14_666 3_655
V1 Mg1 V1 60.0 14_666 3_655
O1 Mg1 Mg1 30.0 . 3_655
O2 Mg1 Mg1 73.17(7) . 3_655
O2 Mg1 Mg1 114.08(7) 9 3_655
O2 Mg1 Mg1 114.08(7) 24 3_655
O2 Mg1 Mg1 73.17(7) 16_556 3_655
N1 Mg1 Mg1 150.0 . 3_655
Mg1 Mg1 Mg1 60.0 14_666 3_655
V1 Mg1 Mg1 60.0 14_666 3_655
V1 Mg1 Mg1 0.0 3_655 3_655
V1 O1 Mg1 0.0 3_655 3_655
V1 O1 V1 120.000(1) 3_655 14_666
Mg1 O1 V1 120.000(1) 3_655 14_666
V1 O1 Mg1 120.0 3_655 14_666
Mg1 O1 Mg1 120.000(1) 3_655 14_666
V1 O1 Mg1 0.0 14_666 14_666
V1 O1 Mg1 120.0 3_655 .
Mg1 O1 Mg1 120.0 3_655 .
V1 O1 Mg1 120.0 14_666 .
Mg1 O1 Mg1 120.0 14_666 .
C5 O2 Mg1 135.0(2) . .
C1 N1 C1 115.7(6) . 9
C1 N1 Mg1 122.2(3) . .
C1 N1 Mg1 122.2(3) 9 .
C4 N2 C4 115.4(8) . 14_556
N1 C1 C2 124.2(5) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C1 C2 C3 118.1(5) . .
C1 C2 H2 120.9 . .
C3 C2 H2 120.9 . .
C2 C3 C2 119.7(7) 9 .
C2 C3 C4 120.1(3) 9 .
C2 C3 C4 120.1(3) . .
N2 C4 N2 124.6(8) 3 .
N2 C4 C3 117.7(4) 3 .
N2 C4 C3 117.7(4) . .
O2 C5 O2 123.5(4) . 20_655
O2 C5 C6 129.5(5) . .
O2 C5 C6 106.9(5) 20_655 .
O2 C5 C6 106.9(5) . 20_655
O2 C5 C6 129.5(5) 20_655 20_655
C6 C5 C6 22.6(9) . 20_655
C6 C6 C7 119.9(9) 20_655 20_655
C6 C6 C7 37.8(6) 20_655 .
C7 C6 C7 82.1(13) 20_655 .
C6 C6 C11 156.2(5) 20_655 .
C7 C6 C11 38.2(9) 20_655 .
C7 C6 C11 119.3(10) . .
C6 C6 C5 78.7(5) 20_655 .
C7 C6 C5 160.3(12) 20_655 .
C7 C6 C5 116.2(9) . .
C11 C6 C5 124.5(7) . .
C6 C6 C11 16.9(4) 20_655 20_655
C7 C6 C11 103.9(10) 20_655 20_655
C7 C6 C11 22.5(5) . 20_655
C11 C6 C11 139.3(9) . 20_655
C5 C6 C11 95.2(8) . 20_655
C11 C7 C6 100.2(16) 20_655 20_655
C11 C7 C8 111(2) 20_655 .
C6 C7 C8 143(3) 20_655 .
C11 C7 C6 121.9(13) 20_655 .
C6 C7 C6 22.3(9) 20_655 .
C8 C7 C6 121(2) . .
C11 C7 C10 63.0(11) 20_655 20_655
C6 C7 C10 161.1(14) 20_655 20_655
C8 C7 C10 49.6(12) . 20_655
C6 C7 C10 166.3(11) . 20_655
C11 C7 C7 157.0(13) 20_655 20_655
C6 C7 C7 60.1(9) 20_655 20_655
C8 C7 C7 84.3(15) . 20_655
C6 C7 C7 37.8(6) . 20_655
C10 C7 C7 133.8(6) 20_655 20_655
C11 C7 C9 112.2(17) 20_655 13_655
C6 C7 C9 144.4(14) 20_655 13_655
C8 C7 C9 5(4) . 13_655
C6 C7 C9 122.4(12) . 13_655
C10 C7 C9 49.5(11) 20_655 13_655
C7 C7 C9 84.9(10) 20_655 13_655
C11 C7 C8 146(3) 20_655 20_655
C6 C7 C8 106(3) 20_655 20_655
C8 C7 C8 38(2) . 20_655
C6 C7 C8 84(3) . 20_655
C10 C7 C8 87(3) 20_655 20_655
C7 C7 C8 46(3) 20_655 20_655
C9 C7 C8 39(3) 13_655 20_655
C11 C7 C8 112.5(16) 20_655 8
C6 C7 C8 145.7(14) 20_655 8
C8 C7 C8 9(6) . 8
C6 C7 C8 123.4(12) . 8
C10 C7 C8 49.5(9) 20_655 8
C7 C7 C8 85.7(8) 20_655 8
C9 C7 C8 4(2) 13_655 8
C8 C7 C8 40(3) 20_655 8
C11 C7 H7 18.7 20_655 .
C6 C7 H7 96.6 20_655 .
C8 C7 H7 119.6 . .
C6 C7 H7 118.8 . .
C10 C7 H7 70.2 20_655 .
C7 C7 H7 156.1 20_655 .
C9 C7 H7 118.8 13_655 .
C8 C7 H7 157.4 20_655 .
C8 C7 H7 117.7 8 .
C9 C8 C8 1(9) 13_655 8
C9 C8 C10 107(10) 13_655 20_655
C8 C8 C10 106(6) 8 20_655
C9 C8 C8 89(9) 13_655 20_655
C8 C8 C8 90.01(3) 8 20_655
C10 C8 C8 162(6) 20_655 20_655
C9 C8 C7 145(10) 13_655 .
C8 C8 C7 145(10) 8 .
C10 C8 C7 67(5) 20_655 .
C8 C8 C7 95.7(15) 20_655 .
C9 C8 C9 77(10) 13_655 .
C8 C8 C9 78(7) 8 .
C10 C8 C9 172(10) 20_655 .
C8 C8 C9 12(7) 20_655 .
C7 C8 C9 106(7) . .
C9 C8 C8 66(10) 13_655 13_655
C8 C8 C8 67(10) 8 13_655
C10 C8 C8 170(10) 20_655 13_655
C8 C8 C8 23(10) 20_655 13_655
C7 C8 C8 114(10) . 13_655
C9 C8 C8 11(5) . 13_655
C9 C8 C10 55(10) 13_655 13_655
C8 C8 C10 54(5) 8 13_655
C10 C8 C10 54(2) 20_655 13_655
C8 C8 C10 143(5) 20_655 13_655
C7 C8 C10 117(4) . 13_655
C9 C8 C10 131(10) . 13_655
C8 C8 C10 120(10) 13_655 13_655
C9 C8 C11 142(10) 13_655 20_655
C8 C8 C11 141(10) 8 20_655
C10 C8 C11 43(4) 20_655 20_655
C8 C8 C11 119(2) 20_655 20_655
C7 C8 C11 24.7(15) . 20_655
C9 C8 C11 130(9) . 20_655
C8 C8 C11 139(10) 13_655 20_655
C10 C8 C11 96(3) 13_655 20_655
C9 C8 C7 126(10) 13_655 20_655
C8 C8 C7 126(10) 8 20_655
C10 C8 C7 116(9) 20_655 20_655
C8 C8 C7 46(3) 20_655 20_655
C7 C8 C7 49(4) . 20_655
C9 C8 C7 57(4) . 20_655
C8 C8 C7 67(9) 13_655 20_655
C10 C8 C7 161(6) 13_655 20_655
C11 C8 C7 73(5) 20_655 20_655
C9 C8 C7 26(10) 13_655 8
C8 C8 C7 26(10) 8 8
C10 C8 C7 103(6) 20_655 8
C8 C8 C7 94.3(8) 20_655 8
C7 C8 C7 166(5) . 8
C9 C8 C7 83(7) . 8
C8 C8 C7 73(10) 13_655 8
C10 C8 C7 51(5) 13_655 8
C11 C8 C7 147(3) 20_655 8
C7 C8 C7 140(4) 20_655 8
C8 C9 C8 178(10) 20_655 13_655
C8 C9 C9 91(9) 20_655 13_655
C8 C9 C9 91(9) 13_655 13_655
C8 C9 C10 116(10) 20_655 8
C8 C9 C10 62(10) 13_655 8
C9 C9 C10 152.2(7) 13_655 8
C8 C9 C10 62(10) 20_655 .
C8 C9 C10 116(10) 13_655 .
C9 C9 C10 152.2(7) 13_655 .
C10 C9 C10 55.6(13) 8 .
C8 C9 C8 79(10) 20_655 .
C8 C9 C8 103(10) 13_655 .
C9 C9 C8 12(7) 13_655 .
C10 C9 C8 164(7) 8 .
C10 C9 C8 140(7) . .
C8 C9 C8 103(10) 20_655 8
C8 C9 C8 79(10) 13_655 8
C9 C9 C8 12(7) 13_655 8
C10 C9 C8 140(7) 8 8
C10 C9 C8 164(7) . 8
C8 C9 C8 24(10) . 8
C8 C9 C7 30(10) 20_655 20_655
C8 C9 C7 150(10) 13_655 20_655
C9 C9 C7 95.1(10) 13_655 20_655
C10 C9 C7 111.7(14) 8 20_655
C10 C9 C7 58.3(7) . 20_655
C8 C9 C7 84(6) . 20_655
C8 C9 C7 106(7) 8 20_655
C8 C9 C7 150(10) 20_655 13_655
C8 C9 C7 30(10) 13_655 13_655
C9 C9 C7 95.1(10) 13_655 13_655
C10 C9 C7 58.3(7) 8 13_655
C10 C9 C7 111.7(14) . 13_655
C8 C9 C7 106(7) . 13_655
C8 C9 C7 84(6) 8 13_655
C7 C9 C7 169.9(19) 20_655 13_655
C8 C10 C10 73(6) 20_655 8
C8 C10 C9 11(6) 20_655 .
C10 C10 C9 62.2(7) 8 .
C8 C10 C11 97(6) 20_655 .
C10 C10 C11 163.0(16) 8 .
C9 C10 C11 107.0(11) . .
C8 C10 C7 63(6) 20_655 20_655
C10 C10 C7 130.8(9) 8 20_655
C9 C10 C7 72.1(9) . 20_655
C11 C10 C7 35.1(5) . 20_655
C8 C10 C8 20(10) 20_655 13_655
C10 C10 C8 53(5) 8 13_655
C9 C10 C8 9(5) . 13_655
C11 C10 C8 115(4) . 13_655
C7 C10 C8 80(5) 20_655 13_655
C8 C10 H10 136.4 20_655 .
C10 C10 H10 66.7 8 .
C9 C10 H10 127.3 . .
C11 C10 H10 125.7 . .
C7 C10 H10 160.3 20_655 .
C8 C10 H10 119.2 13_655 .
C7 C11 C10 81.9(12) 20_655 .
C7 C11 C6 41.7(10) 20_655 .
C10 C11 C6 123.0(10) . .
C7 C11 C8 44(2) 20_655 20_655
C10 C11 C8 39(2) . 20_655
C6 C11 C8 84(2) . 20_655
C7 C11 C6 35.7(9) 20_655 20_655
C10 C11 C6 116.3(10) . 20_655
C6 C11 C6 7.0(3) . 20_655
C8 C11 C6 77(2) 20_655 20_655
C7 C11 H11 156.6 20_655 .
C10 C11 H11 119.8 . .
C6 C11 H11 117.1 . .
C8 C11 H11 158.8 20_655 .
C6 C11 H11 123.9 20_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.9421(13) .
Mg1 O2 2.001(2) .
Mg1 O2 2.001(2) 9
Mg1 O2 2.001(2) 24
Mg1 O2 2.002(2) 16_556
Mg1 N1 2.213(5) .
Mg1 Mg1 3.364(2) 14_666
Mg1 V1 3.364(2) 14_666
Mg1 V1 3.364(2) 3_655
Mg1 Mg1 3.364(2) 3_655
O1 V1 1.9421(13) 3_655
O1 Mg1 1.9421(13) 3_655
O1 V1 1.9421(13) 14_666
O1 Mg1 1.9421(13) 14_666
O2 C5 1.251(3) .
N1 C1 1.327(5) .
N1 C1 1.327(5) 9
N2 C4 1.322(5) .
N2 C4 1.322(5) 14_556
C1 C2 1.347(7) .
C1 H1 0.9500 .
C2 C3 1.353(7) .
C2 H2 0.9500 .
C3 C2 1.353(6) 9
C3 C4 1.518(11) .
C4 N2 1.322(5) 3
C5 O2 1.252(3) 20_655
C5 C6 1.493(11) .
C5 C6 1.493(11) 20_655
C6 C6 0.59(2) 20_655
C6 C7 0.945(10) 20_655
C6 C7 1.337(17) .
C6 C11 1.399(16) .
C6 C11 1.948(15) 20_655
C7 C11 0.878(12) 20_655
C7 C6 0.945(11) 20_655
C7 C8 1.46(14) .
C7 C10 1.510(16) 20_655
C7 C7 1.53(3) 20_655
C7 C9 1.689(11) 13_655
C7 C8 2.01(10) 20_655
C7 C8 1.92(15) 8
C7 H7 0.9599 .
C8 C9 0.27(15) 13_655
C8 C8 0.5(3) 8
C8 C10 1.25(4) 20_655
C8 C8 1.24(5) 20_655
C8 C9 1.26(3) .
C8 C8 1.35(12) 13_655
C8 C10 1.49(10) 13_655
C8 C11 1.96(13) 20_655
C8 C7 2.01(10) 20_655
C8 C7 1.92(15) 8
C9 C8 0.27(15) 20_655
C9 C8 0.27(15) 13_655
C9 C9 1.23(5) 13_655
C9 C10 1.35(3) 8
C9 C10 1.35(3) .
C9 C8 1.26(3) 8
C9 C7 1.689(11) 20_655
C9 C7 1.689(11) 13_655
C10 C8 1.25(4) 20_655
C10 C10 1.260(19) 8
C10 C11 1.359(12) .
C10 C7 1.510(16) 20_655
C10 C8 1.49(10) 13_655
C10 H10 0.9600 .
C11 C7 0.878(12) 20_655
C11 C8 1.96(13) 20_655
C11 C6 1.948(15) 20_655
C11 H11 0.9600 .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-12-21T17:23:00+02:00
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 item value.
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