#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:46:06 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714513.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_7714513
loop_
_publ_author_name
'Xie, Zhen-Lang'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Asymmetric dinuclear, hexanuclear and octanuclear oxovanadium citrates
 with triazolates: novel mixed-ligands and mixed-valence complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              186
_journal_page_last               195
_journal_paper_doi               10.1039/d3dt03445c
_journal_volume                  53
_journal_year                    2023
_chemical_formula_moiety         'C4 H11 N10 O8 V3, 0.5(H2 O), 4[H2O]'
_chemical_formula_sum            'C4 H20 N10 O12.5 V3'
_chemical_formula_weight         561.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2023-11-11 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.788(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3231(2)
_cell_length_b                   17.2111(3)
_cell_length_c                   10.4223(2)
_cell_measurement_reflns_used    6488
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.3320
_cell_measurement_theta_min      5.0180
_cell_volume                     1812.70(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -20.00   0.50    0.12    --  -98.00  45.00 150.00   62
  2  ω    -49.00 -20.00   0.50    0.12    --  -98.00  45.00 120.00   58
  3  ω    -51.00 -20.00   0.50    0.12    --  -98.00  45.00 -60.00   62
  4  ω    -47.00 -22.00   0.50    0.12    --  -98.00  45.00-180.00   50
  5  ω    -57.00 -31.00   0.50    0.12    --  -98.00  61.00 -90.00   52
  6  ω    -46.00 -21.00   0.50    0.12    --  -98.00  45.00 -90.00   50
  7  ω    -49.00 -21.00   0.50    0.12    --  -98.00  45.00 -30.00   56
  8  ω    -26.00  42.00   0.50    0.05    --  -40.63  19.00 -90.00  136
  9  ω    -51.00 -21.00   0.50    0.12    --  -98.00  45.00   0.00   60
 10  ω    -50.00 -25.00   0.50    0.12    --  -98.00  45.00  30.00   50
 11  ω    -51.00 -21.00   0.50    0.12    --  -98.00  45.00  90.00   60
 12  ω    -67.00  -3.00   0.50    0.05    --  -40.63 110.00 153.00  128
 13  ω    -77.00 -52.00   0.50    0.12    --  -98.00 110.00 153.00   50
 14  ω    -87.00 -25.00   0.50    0.12    --  -98.00 125.00-180.00  124
 15  ω   -149.00 -79.00   0.50    0.12    --  -98.00-110.00  58.00  140
 16  ω   -115.00 -62.00   0.50    0.05    --  -40.63 -38.00 -60.00  106
 17  ω    -58.00 -14.00   0.50    0.05    --  -40.63 -38.00 -60.00   88
 18  ω    -40.00  -8.00   0.50    0.05    --   40.63 -19.00  30.00   64
 19  ω     61.00  87.00   0.50    0.12    --  110.43 -77.00  60.00   52
 20  ω     46.00  71.00   0.50    0.12    --  110.43 -61.00  30.00   50
 21  ω     37.00  69.00   0.50    0.12    --  110.43 -61.00  60.00   64
 22  ω     36.00 102.00   0.50    0.12    --  110.43 -77.00 120.00  132
 23  ω     75.00 113.00   0.50    0.12    --  110.43-125.00 150.00   76
 24  ω     48.00 103.00   0.50    0.12    --  110.43-110.00  58.00  110
 25  ω     31.00  87.00   0.50    0.05    --   40.63-110.00  58.00  112
 26  ω     90.00 115.00   0.50    0.12    --  110.43  61.00  60.00   50
 27  ω    133.00 165.00   0.50    0.12    --  110.43  61.00  60.00   64
 28  ω    109.00 143.00   0.50    0.12    --  110.43 110.00 153.00   68
 29  ω     68.00  93.00   0.50    0.05    --   40.63 178.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1007082000
_diffrn_orient_matrix_UB_12      -0.0244339000
_diffrn_orient_matrix_UB_13      -0.1236890000
_diffrn_orient_matrix_UB_21      -0.0033065000
_diffrn_orient_matrix_UB_22      0.0840348000
_diffrn_orient_matrix_UB_23      -0.0514979000
_diffrn_orient_matrix_UB_31      0.1143779000
_diffrn_orient_matrix_UB_32      -0.0189772000
_diffrn_orient_matrix_UB_33      -0.0694746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10675
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.006
_diffrn_reflns_theta_min         5.039
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0912P)²+4.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3203
_reflns_number_total             3504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03445c2.cif
_cod_data_source_block           exp_12327_auto
_cod_depositor_comments
'Adding full bibliography for 7714512--7714516.cif.'
_cod_original_formula_sum        'C4 H20 N10 O12.50 V3'
_cod_database_code               7714513
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N V Cl'
_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_max   0.344
_shelx_estimated_absorpt_t_min   0.236
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N8(H8)
3.c X=CH2 refined with riding coordinates:
 N9(H9A,H9B), N4(H4A,H4B), N5(H5A,H5B), N10(H10A,H10B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.500
_oxdiff_exptl_absorpt_empirical_full_min 0.527
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
V1 V 1.80843(6) 0.56835(4) -0.67640(6) 0.01417(19) Uani 1 1 d . . . . .
V3 V 1.66487(6) 0.54000(4) -0.39603(6) 0.01498(19) Uani 1 1 d . . . . .
V2 V 1.68279(6) 0.71248(4) -0.58398(7) 0.0163(2) Uani 1 1 d . . . . .
O7 O 1.7164(3) 0.60170(16) -0.5369(3) 0.0162(5) Uani 1 1 d . . . . .
O8 O 1.7884(3) 0.67891(16) -0.7080(3) 0.0208(6) Uani 1 1 d . . . . .
O1 O 1.9619(3) 0.56242(16) -0.6954(3) 0.0206(6) Uani 1 1 d . . . . .
O2 O 1.7117(3) 0.53427(17) -0.8094(3) 0.0240(7) Uani 1 1 d . . . . .
O5 O 1.5469(3) 0.48384(17) -0.3600(3) 0.0227(6) Uani 1 1 d . . . . .
O6 O 1.7789(3) 0.54449(18) -0.2634(3) 0.0228(6) Uani 1 1 d . . . . .
O3 O 1.5454(3) 0.73285(19) -0.6873(3) 0.0252(6) Uani 1 1 d . . . . .
O4 O 1.7623(3) 0.79363(17) -0.5408(3) 0.0274(7) Uani 1 1 d . . . . .
N6 N 1.6046(3) 0.70988(19) -0.4178(3) 0.0167(7) Uani 1 1 d . . . . .
N2 N 1.7439(3) 0.45008(19) -0.4856(3) 0.0157(7) Uani 1 1 d . . . . .
N3 N 1.8394(3) 0.34192(19) -0.5273(3) 0.0175(7) Uani 1 1 d . . . . .
H3 H 1.861681 0.292567 -0.527234 0.021 Uiso 1 1 calc R U . . .
N7 N 1.5656(3) 0.64020(19) -0.3683(3) 0.0150(6) Uani 1 1 d . . . . .
N8 N 1.4732(3) 0.73845(19) -0.2792(3) 0.0157(7) Uani 1 1 d . . . . .
H8 H 1.427299 0.764886 -0.231564 0.019 Uiso 1 1 calc R U . . .
N9 N 1.5445(3) 0.84241(19) -0.3984(3) 0.0192(7) Uani 1 1 d . . . . .
H9A H 1.585769 0.857517 -0.460095 0.023 Uiso 1 1 calc R U . . .
H9B H 1.502941 0.876656 -0.358792 0.023 Uiso 1 1 calc R U . . .
N4 N 1.9714(4) 0.3897(2) -0.6719(4) 0.0241(8) Uani 1 1 d . . . . .
H4A H 1.997256 0.429329 -0.713786 0.029 Uiso 1 1 calc R U . . .
H4B H 2.003011 0.342965 -0.680750 0.029 Uiso 1 1 calc R U . . .
N1 N 1.8283(3) 0.46594(19) -0.5717(3) 0.0158(6) Uani 1 1 d . . . . .
N5 N 1.6932(4) 0.3349(2) -0.3779(4) 0.0225(7) Uani 1 1 d . . . . .
H5A H 1.640481 0.359308 -0.334816 0.027 Uiso 1 1 calc R U . . .
H5B H 1.706067 0.284528 -0.367303 0.027 Uiso 1 1 calc R U . . .
N10 N 1.4340(3) 0.6102(2) -0.2106(3) 0.0183(7) Uani 1 1 d . . . . .
H10A H 1.448366 0.559991 -0.215449 0.022 Uiso 1 1 calc R U . . .
H10B H 1.384229 0.627764 -0.157755 0.022 Uiso 1 1 calc R U . . .
C2 C 1.7541(4) 0.3745(2) -0.4602(4) 0.0164(8) Uani 1 1 d . . . . .
C4 C 1.4888(4) 0.6608(2) -0.2851(4) 0.0153(7) Uani 1 1 d . . . . .
C3 C 1.5450(4) 0.7658(2) -0.3641(4) 0.0161(7) Uani 1 1 d . . . . .
C1 C 1.8841(4) 0.4005(2) -0.5949(4) 0.0172(8) Uani 1 1 d . . . . .
O1W O 1.5836(11) 0.5759(6) -0.9998(12) 0.070(3) Uani 0.5 1 d . . P . .
H1WA H 1.589662 0.536921 -1.051502 0.106 Uiso 0.5 1 d R U P . .
H1WB H 1.592862 0.555081 -0.922291 0.106 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 0.0181 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'
V V 0.0687 2.1097 '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
_geom_angle_publ_flag
O7 V1 V2 39.77(8) . . ?
O7 V1 N1 82.51(12) . . ?
O8 V1 V2 38.31(8) . . ?
O8 V1 O7 77.84(12) . . ?
O8 V1 N1 157.94(14) . . ?
O1 V1 V2 124.99(11) . . ?
O1 V1 O7 136.73(14) . . ?
O1 V1 O8 96.47(13) . . ?
O1 V1 O2 108.19(16) . . ?
O1 V1 N1 90.96(13) . . ?
O2 V1 V2 109.45(11) . . ?
O2 V1 O7 115.04(14) . . ?
O2 V1 O8 100.49(14) . . ?
O2 V1 N1 96.83(14) . . ?
N1 V1 V2 122.13(10) . . ?
O7 V3 N2 82.83(12) . . ?
O7 V3 N7 82.56(12) . . ?
O5 V3 O7 143.67(14) . . ?
O5 V3 N2 92.39(14) . . ?
O5 V3 N7 92.71(14) . . ?
O6 V3 O7 110.45(14) . . ?
O6 V3 O5 105.88(16) . . ?
O6 V3 N2 97.83(14) . . ?
O6 V3 N7 97.81(14) . . ?
N7 V3 N2 161.54(13) . . ?
O7 V2 V1 39.68(8) . . ?
O7 V2 N6 81.33(12) . . ?
O8 V2 V1 38.15(9) . . ?
O8 V2 O7 77.59(12) . . ?
O8 V2 N6 157.70(13) . . ?
O3 V2 V1 109.57(12) . . ?
O3 V2 O7 117.01(14) . . ?
O3 V2 O8 98.93(15) . . ?
O3 V2 O4 108.49(17) . . ?
O3 V2 N6 97.03(14) . . ?
O4 V2 V1 124.07(12) . . ?
O4 V2 O7 134.50(15) . . ?
O4 V2 O8 96.80(14) . . ?
O4 V2 N6 92.77(15) . . ?
N6 V2 V1 120.98(9) . . ?
V1 O7 V2 100.54(12) . . ?
V3 O7 V1 129.38(14) . . ?
V3 O7 V2 130.01(14) . . ?
V1 O8 V2 103.53(13) . . ?
N7 N6 V2 121.5(2) . . ?
C3 N6 V2 129.5(3) . . ?
C3 N6 N7 105.9(3) . . ?
N1 N2 V3 120.0(2) . . ?
C2 N2 V3 132.0(3) . . ?
C2 N2 N1 106.5(3) . . ?
C2 N3 H3 126.7 . . ?
C2 N3 C1 106.5(3) . . ?
C1 N3 H3 126.7 . . ?
N6 N7 V3 118.6(2) . . ?
C4 N7 V3 133.8(3) . . ?
C4 N7 N6 105.4(3) . . ?
C4 N8 H8 128.4 . . ?
C4 N8 C3 103.2(3) . . ?
C3 N8 H8 128.4 . . ?
H9A N9 H9B 120.0 . . ?
C3 N9 H9A 120.0 . . ?
C3 N9 H9B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
N2 N1 V1 119.9(2) . . ?
C1 N1 V1 129.6(3) . . ?
C1 N1 N2 107.8(3) . . ?
H5A N5 H5B 120.0 . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C4 N10 H10A 120.0 . . ?
C4 N10 H10B 120.0 . . ?
N2 C2 N3 109.7(3) . . ?
N2 C2 N5 126.5(4) . . ?
N5 C2 N3 123.8(4) . . ?
N7 C4 N8 112.6(3) . . ?
N7 C4 N10 124.7(4) . . ?
N8 C4 N10 122.6(4) . . ?
N6 C3 N8 112.8(4) . . ?
N6 C3 N9 124.6(4) . . ?
N8 C3 N9 122.3(4) . . ?
N4 C1 N3 123.2(4) . . ?
N1 C1 N3 109.4(4) . . ?
N1 C1 N4 127.3(4) . . ?
H1WA O1W H1WB 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 V2 3.0453(9) . ?
V1 O7 1.978(3) . ?
V1 O8 1.935(3) . ?
V1 O1 1.639(3) . ?
V1 O2 1.642(3) . ?
V1 N1 2.061(3) . ?
V3 O7 1.971(3) . ?
V3 O5 1.656(3) . ?
V3 O6 1.624(3) . ?
V3 N2 2.060(3) . ?
V3 N7 2.056(3) . ?
V2 O7 1.982(3) . ?
V2 O8 1.942(3) . ?
V2 O3 1.634(3) . ?
V2 O4 1.636(3) . ?
V2 N6 2.056(3) . ?
N6 N7 1.396(4) . ?
N6 C3 1.325(5) . ?
N2 N1 1.400(5) . ?
N2 C2 1.327(5) . ?
N3 H3 0.8800 . ?
N3 C2 1.353(5) . ?
N3 C1 1.363(5) . ?
N7 C4 1.337(5) . ?
N8 H8 0.8800 . ?
N8 C4 1.349(5) . ?
N8 C3 1.349(5) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C3 1.366(5) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C1 1.337(6) . ?
N1 C1 1.310(5) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C2 1.348(5) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C4 1.364(5) . ?
O1W H1WA 0.8703 . ?
O1W H1WB 0.8702 . ?
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
N8 H8 O8 0.88 1.79 2.606(4) 153.7 4_576 yes
N9 H9A O4 0.88 2.42 3.054(5) 129.1 . yes
N9 H9B O1 0.88 2.12 2.937(4) 155.1 4_576 yes
N4 H4A O1 0.88 2.33 2.983(5) 130.7 . yes
N5 H5A O5 0.88 2.34 3.001(5) 131.6 . yes
N10 H10A O5 0.88 2.38 3.042(5) 132.6 . yes
O1W H1WB O2 0.87 1.56 2.264(14) 135.7 . 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 N1 C1 N3 -160.9(3) . . . . ?
V1 N1 C1 N4 19.0(6) . . . . ?
V3 N2 N1 V1 -28.8(4) . . . . ?
V3 N2 N1 C1 168.0(3) . . . . ?
V3 N2 C2 N3 -166.3(3) . . . . ?
V3 N2 C2 N5 12.0(6) . . . . ?
V3 N7 C4 N8 163.5(3) . . . . ?
V3 N7 C4 N10 -14.8(6) . . . . ?
V2 N6 N7 V3 30.8(4) . . . . ?
V2 N6 N7 C4 -163.7(2) . . . . ?
V2 N6 C3 N8 161.9(3) . . . . ?
V2 N6 C3 N9 -12.3(6) . . . . ?
N6 N7 C4 N8 1.2(4) . . . . ?
N6 N7 C4 N10 -177.1(3) . . . . ?
N2 N1 C1 N3 0.1(4) . . . . ?
N2 N1 C1 N4 180.0(4) . . . . ?
N7 N6 C3 N8 2.2(4) . . . . ?
N7 N6 C3 N9 -172.0(4) . . . . ?
N1 N2 C2 N3 -0.8(4) . . . . ?
N1 N2 C2 N5 177.5(4) . . . . ?
C2 N2 N1 V1 163.6(2) . . . . ?
C2 N2 N1 C1 0.4(4) . . . . ?
C2 N3 C1 N4 179.5(4) . . . . ?
C2 N3 C1 N1 -0.5(4) . . . . ?
C4 N8 C3 N6 -1.4(4) . . . . ?
C4 N8 C3 N9 172.9(4) . . . . ?
C3 N6 N7 V3 -167.5(2) . . . . ?
C3 N6 N7 C4 -2.0(4) . . . . ?
C3 N8 C4 N7 0.0(4) . . . . ?
C3 N8 C4 N10 178.4(3) . . . . ?
C1 N3 C2 N2 0.8(4) . . . . ?
C1 N3 C2 N5 -177.5(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.027 0.000 0.500 163.5 76.7 '8 H2O'
2 -0.997 0.500 0.000 163.5 76.7 '8 H2O'
