#------------------------------------------------------------------------------
#$Date: 2026-04-28 00:55:50 +0200 (Tue, 28 Apr 2026) $
#$Revision: 305636 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720932.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_7720932
loop_
_publ_author_name
'Svensson, Fredric G.'
'Greijer, Björn'
'Guerin, Timothe'
'Agback, Tatiana'
'Agback, Peter'
'Kessler, Vadim G.'
_publ_section_title
;
 Molecular mechanisms behind potential genotoxicity of metal oxide
 nanoparticles: nucleoside deglycosylation pathway
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00402D
_journal_year                    2026
_chemical_formula_sum            'C15 H22 N15 O45 P W12'
_chemical_formula_weight         3369.65
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2026-02-10 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.494(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.658(4)
_cell_length_b                   18.893(6)
_cell_length_c                   23.363(7)
_cell_measurement_reflns_used    9247
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.34
_cell_volume                     5384(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'Phi & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41124
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.874
_diffrn_reflns_theta_min         2.106
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    25.672
_exptl_absorpt_correction_T_max  0.360
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5920
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.360
_exptl_transmission_factor_min   0.063
_refine_diff_density_max         4.306
_refine_diff_density_min         -4.829
_refine_diff_density_rms         0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         11450
_refine_ls_number_restraints     1407
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0781
_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)+(0.0818P)²+585.9930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7806
_reflns_number_total             11450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00402d2.cif
_cod_data_source_block           Gua_PW_20250212_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

data item '_atom_sites_solution_secondary' value 'difference Fourier
map' was changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720932
_shelx_shelxl_version_number     2019/1
_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   0.063
_shelx_estimated_absorpt_t_max   0.360
_exptl_absorpt_special_details   'Bruker SADABS'
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
W001 W 0.44002(9) 0.45575(6) 0.79314(5) 0.0349(3) Uani 1 1 d . U . . .
W002 W 0.37883(10) 0.81362(7) 0.69584(5) 0.0373(3) Uani 1 1 d . U . . .
W003 W 0.57985(10) 0.51674(6) 0.69664(7) 0.0438(3) Uani 1 1 d . U . . .
W004 W 0.54797(10) 0.70257(6) 0.64537(6) 0.0391(3) Uani 1 1 d . U . . .
W005 W 0.62046(11) 0.75814(6) 0.79004(6) 0.0448(3) Uani 1 1 d . U . . .
W006 W 0.65300(10) 0.57198(6) 0.84095(7) 0.0467(4) Uani 1 1 d . U . . .
W007 W 0.31981(12) 0.57597(8) 0.59400(5) 0.0471(4) Uani 1 1 d . U . . .
W008 W 0.18069(10) 0.51452(8) 0.69049(6) 0.0477(4) Uani 1 1 d . U . . .
W009 W 0.15052(10) 0.68737(9) 0.64460(6) 0.0481(4) Uani 1 1 d . U . . .
W00A W 0.25640(12) 0.57595(8) 0.84565(6) 0.0484(4) Uani 1 1 d . U . . .
W00B W 0.22893(13) 0.74897(8) 0.80057(6) 0.0558(4) Uani 1 1 d . U . . .
W00C W 0.46918(15) 0.69114(7) 0.89442(5) 0.0564(4) Uani 1 1 d . U . . .
P00D P 0.4026(5) 0.6343(3) 0.7442(2) 0.0195(11) Uani 1 1 d . U . . .
O00E O 0.3122(16) 0.4680(11) 0.7308(9) 0.040(3) Uani 1 1 d . U . . .
O00F O 0.2609(16) 0.7586(12) 0.6504(8) 0.041(3) Uani 1 1 d . U . . .
O00G O 0.6052(16) 0.6099(11) 0.6748(11) 0.045(3) Uani 1 1 d . U . . .
O00H O 0.313(2) 0.8017(12) 0.7602(9) 0.049(3) Uani 1 1 d . U . . .
O00I O 0.3654(16) 0.5082(11) 0.8384(9) 0.038(3) Uani 1 1 d . U . . .
O00J O 0.5195(16) 0.4434(10) 0.7346(10) 0.041(3) Uani 1 1 d . U . . .
O00K O 0.5172(18) 0.8285(10) 0.7520(9) 0.045(3) Uani 1 1 d . U . . .
O00L O 0.366(2) 0.6207(12) 0.9073(9) 0.056(3) Uani 1 1 d . U . . .
O00M O 0.5442(18) 0.7473(10) 0.8491(9) 0.046(3) Uani 1 1 d . U . . .
O00N O 0.4192(17) 0.6534(12) 0.6034(9) 0.042(3) Uani 1 1 d . U . . .
O00O O 0.4600(17) 0.7860(11) 0.6404(9) 0.041(3) Uani 1 1 d . U . . .
O00P O 0.3612(16) 0.6541(10) 0.7971(8) 0.036(2) Uani 1 1 d . U . . .
O00Q O 0.4411(18) 0.5210(11) 0.6394(10) 0.047(3) Uani 1 1 d . U . . .
O00R O 0.6444(17) 0.7425(11) 0.7137(11) 0.047(3) Uani 1 1 d . U . . .
O00S O 0.1533(19) 0.7120(14) 0.7241(10) 0.054(4) Uani 1 1 d . U . . .
O00T O 0.5646(19) 0.6186(11) 0.8842(10) 0.048(4) Uani 1 1 d . U . . .
O00U O 0.6702(16) 0.6632(10) 0.8115(10) 0.046(4) Uani 1 1 d . U . . .
O00V O 0.2012(18) 0.6448(13) 0.5825(9) 0.051(3) Uani 1 1 d . U . . .
O00W O 0.4821(15) 0.5722(10) 0.7610(9) 0.034(2) Uani 1 1 d . U . . .
O00X O 0.2270(19) 0.5085(14) 0.6192(9) 0.054(4) Uani 1 1 d . U . . .
O00Y O 0.5750(16) 0.4879(11) 0.8469(9) 0.042(3) Uani 1 1 d . U . . .
O00Z O 0.4595(15) 0.6984(10) 0.7271(8) 0.034(2) Uani 1 1 d . U . . .
O010 O 0.0843(18) 0.4506(15) 0.6807(11) 0.062(5) Uani 1 1 d . U . . .
O011 O 0.1830(17) 0.5501(13) 0.7669(10) 0.049(4) Uani 1 1 d . U . . .
O012 O 0.4291(18) 0.3715(11) 0.8176(10) 0.048(4) Uani 1 1 d . U . . .
O013 O 0.6824(16) 0.5330(10) 0.7724(11) 0.047(3) Uani 1 1 d . U . . .
O014 O 0.351(2) 0.7554(12) 0.8713(9) 0.059(4) Uani 1 1 d . U . . .
O015 O 0.3417(19) 0.8982(12) 0.6728(9) 0.048(4) Uani 1 1 d . U . . .
O016 O 0.0382(19) 0.7295(15) 0.6042(11) 0.062(5) Uani 1 1 d . U . . .
O017 O 0.184(2) 0.6650(14) 0.8349(10) 0.059(4) Uani 1 1 d . U . . .
O018 O 0.657(2) 0.4680(12) 0.6624(13) 0.064(6) Uani 1 1 d . U . . .
O01A O 0.0964(17) 0.5951(14) 0.6562(10) 0.058(4) Uani 1 1 d . U . . .
O01C O 0.729(2) 0.8079(12) 0.8270(12) 0.065(5) Uani 1 1 d . U . . .
O01E O 0.534(3) 0.7178(14) 0.9651(10) 0.081(7) Uani 1 1 d . U . . .
O01F O 0.309(2) 0.5473(15) 0.5240(10) 0.069(6) Uani 1 1 d . U . . .
O01G O 0.7736(19) 0.5606(11) 0.8949(13) 0.064(6) Uani 1 1 d . U . . .
O01H O 0.185(2) 0.5319(16) 0.8869(12) 0.073(6) Uani 1 1 d . U . . .
O01I O 0.140(3) 0.8098(16) 0.8143(13) 0.091(7) Uani 1 1 d . U . . .
O19 O 0.3082(15) 0.6126(11) 0.6914(8) 0.035(2) Uani 1 1 d . U . . .
O1 O 0.6138(18) 0.7181(12) 0.5929(11) 0.052(5) Uani 1 1 d . U . . .
O1Z O 0.440(3) 0.1912(17) 0.5550(16) 0.035(4) Uani 0.3333 1 d . U P . .
C25 C 0.440(3) 0.1912(17) 0.5550(16) 0.035(4) Uani 0.3333 1 d . U P . .
N1 N 0.763(5) 0.206(3) 0.496(3) 0.025(6) Uani 0.3333 1 d . U P . .
N2 N 0.655(5) 0.263(3) 0.539(3) 0.026(8) Uani 0.3333 1 d . U P . .
N3 N 0.507(4) 0.023(3) 0.426(2) 0.016(5) Uani 0.3333 1 d . U P . .
N4 N 0.480(4) 0.112(3) 0.485(2) 0.016(5) Uani 0.3333 1 d . U P . .
N5 N 0.631(4) 0.106(3) 0.462(2) 0.016(5) Uani 0.3333 1 d . U P . .
C1 C 0.672(6) 0.167(3) 0.488(3) 0.021(8) Uani 0.3333 1 d . U P . .
C2 C 0.604(6) 0.201(3) 0.518(3) 0.024(8) Uani 0.3333 1 d . U P . .
C3 C 0.762(6) 0.261(3) 0.528(3) 0.026(9) Uani 0.3333 1 d . U P . .
C4 C 0.560(5) 0.087(3) 0.461(3) 0.017(6) Uani 0.3333 1 d . U P . .
C5 C 0.497(4) 0.181(2) 0.517(2) 0.038(5) Uani 0.6667 1 d . U P . .
N11 N 0.548(3) 0.2243(16) 0.6737(15) 0.027(4) Uani 0.6667 1 d . U P . .
N12 N 0.599(5) 0.263(3) 0.765(3) 0.027(4) Uani 0.3333 1 d . U P . .
N13 N 0.577(5) -0.021(3) 0.731(2) 0.021(6) Uani 0.3333 1 d D U P . .
N14 N 0.553(5) 0.091(3) 0.6944(18) 0.023(6) Uani 0.3333 1 d D U P . .
N15 N 0.617(5) 0.067(3) 0.7988(16) 0.022(5) Uani 0.3333 1 d D U P . .
C11 C 0.563(5) 0.165(4) 0.707(3) 0.020(7) Uani 0.3333 1 d . U P . .
C12 C 0.606(5) 0.174(4) 0.762(3) 0.021(8) Uani 0.3333 1 d . U P . .
C13 C 0.565(6) 0.281(4) 0.710(4) 0.027(9) Uani 0.3333 1 d . U P . .
C14 C 0.577(5) 0.063(3) 0.728(3) 0.019(6) Uani 0.3333 1 d . U P . .
C15 C 0.627(5) 0.156(3) 0.813(3) 0.018(5) Uani 0.3333 1 d . U P . .
N21 N 0.561(5) 0.352(3) 0.587(3) 0.022(6) Uani 0.3333 1 d . U P . .
N22 N 0.418(5) 0.383(3) 0.527(3) 0.023(6) Uani 0.3333 1 d . U P . .
N23 N 0.485(5) 0.104(3) 0.584(3) 0.033(9) Uani 0.3333 1 d . U P . .
N24 N 0.361(6) 0.193(3) 0.533(3) 0.029(6) Uani 0.3333 1 d . U P . .
N25 N 0.533(3) 0.2248(19) 0.5993(16) 0.045(6) Uani 0.6667 1 d . U P . .
C21 C 0.506(7) 0.289(4) 0.583(3) 0.030(9) Uani 0.3333 1 d . U P . .
C23 C 0.522(6) 0.395(4) 0.563(3) 0.024(6) Uani 0.3333 1 d . U P . .
O1X O 0.652(6) 0.325(4) 0.902(3) 0.21(2) Uani 1 1 d . U . . .
O2X O 0.338(5) 0.448(3) 0.429(3) 0.19(2) Uani 1 1 d . U . . .
O11 O 0.661(4) 0.153(2) 0.862(2) 0.020(6) Uani 0.3333 1 d . U P . .
C22 C 0.408(6) 0.307(4) 0.537(3) 0.024(5) Uani 0.3333 1 d . U P . .
C24 C 0.320(6) 0.262(4) 0.515(4) 0.029(5) Uani 0.3333 1 d . U P . .
O21 O 0.236(4) 0.268(2) 0.486(2) 0.026(10) Uani 0.3333 1 d . U P . .
C1A C 0.519(6) 0.125(3) 1.072(3) 0.070(11) Uani 0.5 1 d D U P . .
C2A C 0.516(3) 0.0278(17) 1.0062(17) 0.065(7) Uani 1 1 d D U . . .
C3A C 0.574(5) 0.085(3) 0.997(3) 0.046(7) Uani 0.25 1 d . U P . .
O1A C 0.574(5) 0.085(3) 0.997(3) 0.046(7) Uani 0.25 1 d . U P . .
C4A C 0.404(6) 0.005(2) 1.069(3) 0.078(11) Uani 0.5 1 d D U P . .
N1B N 0.874(4) 0.113(2) 0.4363(19) 0.029(6) Uani 0.5 1 d . U P . .
N2B N 0.866(3) 0.011(3) 0.492(2) 0.052(8) Uani 0.5 1 d D U P . .
N3B N 1.055(4) 0.083(3) 0.455(2) 0.046(8) Uani 0.5 1 d . U P . .
N4B N 1.257(3) 0.0607(18) 0.4790(15) 0.013(6) Uani 0.5 1 d . U P . .
C1B C 0.981(3) 0.091(2) 0.4561(19) 0.039(5) Uani 0.25 1 d . U P . .
O1B O 0.981(3) 0.091(2) 0.4561(19) 0.039(5) Uani 0.25 1 d D U P . .
C2B C 0.975(3) 0.0240(19) 0.4865(15) 0.060(7) Uani 1 1 d D U . . .
C3B C 0.798(3) 0.080(3) 0.458(2) 0.039(7) Uani 0.5 1 d D U P . .
C4B C 1.150(4) 0.046(3) 0.482(2) 0.034(10) Uani 0.5 1 d . U P . .
N1A N 0.584(4) 0.134(3) 1.028(2) 0.046(8) Uani 0.5 1 d . U P . .
N2A N 0.474(4) 0.057(3) 1.052(2) 0.077(10) Uani 0.5 1 d D U P . .
N3A N 0.354(5) 0.017(3) 1.115(3) 0.081(13) Uani 0.5 1 d D U P . .
N4A N 0.403(4) -0.063(2) 1.041(3) 0.076(13) Uani 0.5 1 d D 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O012 W001 O00I 101.9(10) . . ?
O012 W001 O00E 104.2(10) . . ?
O00I W001 O00E 85.0(8) . . ?
O012 W001 O00J 103.3(10) . . ?
O00I W001 O00J 154.8(9) . . ?
O00E W001 O00J 88.3(9) . . ?
O012 W001 O00Y 102.2(10) . . ?
O00I W001 O00Y 87.7(9) . . ?
O00E W001 O00Y 153.5(9) . . ?
O00J W001 O00Y 87.7(9) . . ?
O012 W001 O00W 172.2(9) . . ?
O00I W001 O00W 83.1(8) . . ?
O00E W001 O00W 82.1(8) . . ?
O00J W001 O00W 71.9(7) . . ?
O00Y W001 O00W 71.8(8) . . ?
O015 W002 O00H 102.5(9) . . ?
O015 W002 O00K 101.7(10) . . ?
O00H W002 O00K 89.4(10) . . ?
O015 W002 O00F 103.2(10) . . ?
O00H W002 O00F 86.2(9) . . ?
O00K W002 O00F 155.1(8) . . ?
O015 W002 O00O 101.1(9) . . ?
O00H W002 O00O 156.4(9) . . ?
O00K W002 O00O 86.9(9) . . ?
O00F W002 O00O 87.5(9) . . ?
O015 W002 O00Z 171.1(9) . . ?
O00H W002 O00Z 83.9(8) . . ?
O00K W002 O00Z 72.0(7) . . ?
O00F W002 O00Z 83.2(8) . . ?
O00O W002 O00Z 72.7(8) . . ?
O018 W003 O00J 100.3(10) . . ?
O018 W003 O00G 102.7(10) . . ?
O00J W003 O00G 157.1(8) . . ?
O018 W003 O00Q 103.5(12) . . ?
O00J W003 O00Q 87.0(9) . . ?
O00G W003 O00Q 87.9(9) . . ?
O018 W003 O013 100.9(12) . . ?
O00J W003 O013 86.8(9) . . ?
O00G W003 O013 88.7(9) . . ?
O00Q W003 O013 155.5(8) . . ?
O018 W003 O00W 169.5(11) . . ?
O00J W003 O00W 72.1(7) . . ?
O00G W003 O00W 85.2(8) . . ?
O00Q W003 O00W 83.6(7) . . ?
O013 W003 O00W 71.9(7) . . ?
O1 W004 O00O 101.9(10) . . ?
O1 W004 O00N 103.4(10) . . ?
O00O W004 O00N 88.1(9) . . ?
O1 W004 O00R 102.3(11) . . ?
O00O W004 O00R 87.5(9) . . ?
O00N W004 O00R 154.3(9) . . ?
O1 W004 O00G 101.8(10) . . ?
O00O W004 O00G 156.3(9) . . ?
O00N W004 O00G 86.0(9) . . ?
O00R W004 O00G 88.0(9) . . ?
O1 W004 O00Z 171.3(9) . . ?
O00O W004 O00Z 72.2(8) . . ?
O00N W004 O00Z 83.1(7) . . ?
O00R W004 O00Z 71.4(8) . . ?
O00G W004 O00Z 84.3(8) . . ?
O01C W005 O00R 104.5(12) . . ?
O01C W005 O00U 102.6(10) . . ?
O00R W005 O00U 88.7(10) . . ?
O01C W005 O00K 102.3(10) . . ?
O00R W005 O00K 86.1(9) . . ?
O00U W005 O00K 155.1(9) . . ?
O01C W005 O00M 101.1(12) . . ?
O00R W005 O00M 154.4(9) . . ?
O00U W005 O00M 84.5(9) . . ?
O00K W005 O00M 89.7(9) . . ?
O01C W005 O00Z 172.6(10) . . ?
O00R W005 O00Z 71.5(8) . . ?
O00U W005 O00Z 83.6(7) . . ?
O00K W005 O00Z 71.6(8) . . ?
O00M W005 O00Z 83.3(8) . . ?
O01G W006 O013 103.7(12) . . ?
O01G W006 O00Y 102.7(10) . . ?
O013 W006 O00Y 87.7(9) . . ?
O01G W006 O00U 102.5(10) . . ?
O013 W006 O00U 88.8(10) . . ?
O00Y W006 O00U 154.7(8) . . ?
O01G W006 O00T 101.7(11) . . ?
O013 W006 O00T 154.7(9) . . ?
O00Y W006 O00T 87.6(9) . . ?
O00U W006 O00T 85.0(10) . . ?
O01G W006 O00W 172.7(8) . . ?
O013 W006 O00W 71.8(8) . . ?
O00Y W006 O00W 71.7(8) . . ?
O00U W006 O00W 83.4(7) . . ?
O00T W006 O00W 83.1(7) . . ?
O01F W007 O00Q 101.8(13) . . ?
O01F W007 O00N 103.6(10) . . ?
O00Q W007 O00N 86.9(9) . . ?
O01F W007 O00X 100.8(11) . . ?
O00Q W007 O00X 86.4(10) . . ?
O00N W007 O00X 155.5(9) . . ?
O01F W007 O00V 102.8(13) . . ?
O00Q W007 O00V 155.4(9) . . ?
O00N W007 O00V 88.0(9) . . ?
O00X W007 O00V 88.5(10) . . ?
O01F W007 O19 172.1(10) . . ?
O00Q W007 O19 82.8(7) . . ?
O00N W007 O19 82.9(7) . . ?
O00X W007 O19 72.9(8) . . ?
O00V W007 O19 72.6(8) . . ?
O010 W008 O00E 104.1(11) . . ?
O010 W008 O011 102.1(12) . . ?
O00E W008 O011 84.6(9) . . ?
O010 W008 O00X 102.6(11) . . ?
O00E W008 O00X 88.4(10) . . ?
O011 W008 O00X 155.3(10) . . ?
O010 W008 O01A 102.1(11) . . ?
O00E W008 O01A 153.7(9) . . ?
O011 W008 O01A 88.8(10) . . ?
O00X W008 O01A 87.1(11) . . ?
O010 W008 O19 172.4(9) . . ?
O00E W008 O19 81.8(8) . . ?
O011 W008 O19 83.1(8) . . ?
O00X W008 O19 72.4(8) . . ?
O01A W008 O19 72.2(8) . . ?
O016 W009 O00V 100.2(12) . . ?
O016 W009 O01A 103.2(11) . . ?
O00V W009 O01A 86.0(10) . . ?
O016 W009 O00F 101.4(11) . . ?
O00V W009 O00F 87.9(9) . . ?
O01A W009 O00F 155.2(9) . . ?
O016 W009 O00S 102.9(12) . . ?
O00V W009 O00S 156.8(9) . . ?
O01A W009 O00S 89.9(11) . . ?
O00F W009 O00S 86.3(10) . . ?
O016 W009 O19 171.3(11) . . ?
O00V W009 O19 72.4(8) . . ?
O01A W009 O19 72.1(8) . . ?
O00F W009 O19 83.2(8) . . ?
O00S W009 O19 84.6(8) . . ?
O01H W00A O011 103.1(13) . . ?
O01H W00A O017 101.3(11) . . ?
O011 W00A O017 90.3(10) . . ?
O01H W00A O00I 103.2(11) . . ?
O011 W00A O00I 85.4(9) . . ?
O017 W00A O00I 155.5(10) . . ?
O01H W00A O00L 100.4(13) . . ?
O011 W00A O00L 156.5(10) . . ?
O017 W00A O00L 86.3(10) . . ?
O00I W00A O00L 88.1(8) . . ?
O01H W00A O00P 171.3(12) . . ?
O011 W00A O00P 83.7(8) . . ?
O017 W00A O00P 73.0(8) . . ?
O00I W00A O00P 82.6(8) . . ?
O00L W00A O00P 73.0(9) . . ?
O01I W00B O00S 103.4(14) . . ?
O01I W00B O017 101.2(13) . . ?
O00S W00B O017 87.6(11) . . ?
O01I W00B O00H 103.1(13) . . ?
O00S W00B O00H 86.3(10) . . ?
O017 W00B O00H 155.6(9) . . ?
O01I W00B O014 102.2(14) . . ?
O00S W00B O014 154.4(9) . . ?
O017 W00B O014 87.3(11) . . ?
O00H W00B O014 88.0(11) . . ?
O01I W00B O00P 170.8(10) . . ?
O00S W00B O00P 83.1(8) . . ?
O017 W00B O00P 72.2(8) . . ?
O00H W00B O00P 83.6(8) . . ?
O014 W00B O00P 71.5(8) . . ?
O01E W00C O014 103.0(11) . . ?
O01E W00C O00T 100.3(11) . . ?
O014 W00C O00T 156.4(9) . . ?
O01E W00C O00M 101.0(13) . . ?
O014 W00C O00M 87.6(10) . . ?
O00T W00C O00M 84.5(9) . . ?
O01E W00C O00L 102.7(14) . . ?
O014 W00C O00L 88.3(11) . . ?
O00T W00C O00L 90.1(9) . . ?
O00M W00C O00L 156.3(8) . . ?
O01E W00C O00P 174.5(13) . . ?
O014 W00C O00P 73.3(8) . . ?
O00T W00C O00P 83.7(7) . . ?
O00M W00C O00P 83.1(7) . . ?
O00L W00C O00P 73.3(8) . . ?
O00P P00D O00W 109.1(11) . . ?
O00P P00D O00Z 108.0(11) . . ?
O00W P00D O00Z 110.8(11) . . ?
O00P P00D O19 111.0(11) . . ?
O00W P00D O19 108.8(11) . . ?
O00Z P00D O19 109.1(11) . . ?
W008 O00E W001 154.4(12) . . ?
W002 O00F W009 151.0(11) . . ?
W003 O00G W004 149.4(11) . . ?
W002 O00H W00B 151.2(13) . . ?
W001 O00I W00A 151.9(11) . . ?
W003 O00J W001 126.5(10) . . ?
W002 O00K W005 127.3(10) . . ?
W00C O00L W00A 124.7(11) . . ?
W00C O00M W005 152.2(10) . . ?
W004 O00N W007 152.0(13) . . ?
W004 O00O W002 126.1(11) . . ?
P00D O00P W00C 127.3(11) . . ?
P00D O00P W00B 126.4(11) . . ?
W00C O00P W00B 88.7(6) . . ?
P00D O00P W00A 125.2(11) . . ?
W00C O00P W00A 88.8(6) . . ?
W00B O00P W00A 88.1(6) . . ?
W007 O00Q W003 149.6(11) . . ?
W005 O00R W004 128.6(12) . . ?
W00B O00S W009 150.5(13) . . ?
W00C O00T W006 152.7(13) . . ?
W005 O00U W006 152.2(13) . . ?
W009 O00V W007 125.2(11) . . ?
P00D O00W W001 126.3(11) . . ?
P00D O00W W003 125.6(11) . . ?
W001 O00W W003 89.4(6) . . ?
P00D O00W W006 125.8(10) . . ?
W001 O00W W006 89.1(6) . . ?
W003 O00W W006 88.8(6) . . ?
W008 O00X W007 125.5(12) . . ?
W006 O00Y W001 127.2(11) . . ?
P00D O00Z W005 126.1(10) . . ?
P00D O00Z W002 127.2(11) . . ?
W005 O00Z W002 89.1(6) . . ?
P00D O00Z W004 125.1(10) . . ?
W005 O00Z W004 88.4(6) . . ?
W002 O00Z W004 88.8(6) . . ?
W008 O011 W00A 152.4(12) . . ?
W006 O013 W003 127.4(10) . . ?
W00C O014 W00B 126.3(12) . . ?
W00A O017 W00B 126.7(12) . . ?
W009 O01A W008 127.1(11) . . ?
P00D O19 W007 127.2(10) . . ?
P00D O19 W008 125.6(11) . . ?
W007 O19 W008 88.9(6) . . ?
P00D O19 W009 125.0(11) . . ?
W007 O19 W009 89.5(6) . . ?
W008 O19 W009 88.6(6) . . ?
N24 O1Z C5 108(5) . . ?
N24 O1Z N25 147(5) . . ?
C5 O1Z N25 93(3) . . ?
N24 O1Z N23 114(5) . . ?
C5 O1Z N23 87(3) . . ?
N25 O1Z N23 91(3) . . ?
C1 N1 C3 112(6) . . ?
C2 N2 C3 106(6) . . ?
C4 N4 C5 119(5) . . ?
C4 N5 C1 125(7) . . ?
N1 C1 C2 107(6) . . ?
N1 C1 N5 139(7) . . ?
C2 C1 N5 114(6) . . ?
C1 C2 C5 126(6) . . ?
C1 C2 N2 106(6) . . ?
C5 C2 N2 127(6) . . ?
N1 C3 N2 107(6) . . ?
N5 C4 N4 131(7) . . ?
N5 C4 N3 125(7) . . ?
N4 C4 N3 104(5) . . ?
O1Z C5 C2 132(5) . . ?
O1Z C5 N4 116(4) . . ?
C2 C5 N4 104(4) . . ?
O1Z C5 N24 31(3) . . ?
C2 C5 N24 155(4) . . ?
N4 C5 N24 101(4) . . ?
C11 N11 C13 108(5) . . ?
C11 N11 N25 124(4) . . ?
C13 N11 N25 127(4) . . ?
C13 N12 C12 103(6) . . ?
C14 N14 C11 113(7) . . ?
C14 N15 C15 104(4) . . ?
N11 C11 C12 116(6) . . ?
N11 C11 N14 134(6) . . ?
C12 C11 N14 109(6) . . ?
C15 C12 C11 153(8) . . ?
C15 C12 N12 104(6) . . ?
C11 C12 N12 99(6) . . ?
N12 C13 N11 112(6) . . ?
N14 C14 N15 141(7) . . ?
N14 C14 N13 128(7) . . ?
N15 C14 N13 90(4) . . ?
O11 C15 C12 163(8) . . ?
O11 C15 N15 99(5) . . ?
C12 C15 N15 96(5) . . ?
C21 N21 C23 119(7) . . ?
C23 N22 C22 100(6) . . ?
O1Z N24 C24 115(7) . . ?
O1Z N24 C5 41(4) . . ?
C24 N24 C5 110(5) . . ?
C21 N25 N11 105(4) . . ?
C21 N25 O1Z 96(4) . . ?
N11 N25 O1Z 124(3) . . ?
N21 C21 C22 100(6) . . ?
N21 C21 N25 135(7) . . ?
C22 C21 N25 123(7) . . ?
N22 C23 N21 116(7) . . ?
C24 C22 C21 125(7) . . ?
C24 C22 N22 130(7) . . ?
C21 C22 N22 105(6) . . ?
O21 C24 C22 135(8) . . ?
O21 C24 N24 119(7) . . ?
C22 C24 N24 105(7) . . ?
N2A C1A N1A 97(3) . . ?
N2A C1A C2A 33.3(6) . . ?
N1A C1A C2A 63(3) . . ?
C2A C2A N2A 112(5) 3_657 . ?
C2A C2A C3A 150(6) 3_657 . ?
N2A C2A C3A 98(4) . . ?
C2A C2A C1A 145(5) 3_657 . ?
N2A C2A C1A 33.3(6) . . ?
C3A C2A C1A 65(4) . . ?
N4A C3A C2A 96(5) 3_657 . ?
N4A C3A N1A 144(8) 3_657 . ?
C2A C3A N1A 120(7) . . ?
N3A C4A N2A 122(3) . . ?
N3A C4A N4A 123(3) . . ?
N2A C4A N4A 115(5) . . ?
C3B N1B C1B 117(4) . . ?
C2B N2B C3B 102(3) . . ?
C2B N2B C4B 117(5) . 3_756 ?
C3B N2B C4B 141(4) . 3_756 ?
C2B N2B C1B 34.5(19) . . ?
C3B N2B C1B 68(2) . . ?
C4B N2B C1B 152(4) 3_756 . ?
C1B N3B C4B 144(7) . . ?
N3B C1B C2B 93(5) . . ?
N3B C1B N1B 158(6) . . ?
C2B C1B N1B 105(3) . . ?
N3B C1B N2B 127(5) . . ?
C2B C1B N2B 33.9(8) . . ?
N1B C1B N2B 71(3) . . ?
N3B C1B C3B 166(5) . . ?
C2B C1B C3B 74.5(16) . . ?
N1B C1B C3B 31(2) . . ?
N2B C1B C3B 40.5(18) . . ?
N2B C2B C1B 112(3) . . ?
N2B C2B C2B 103(5) . 3_756 ?
C1B C2B C2B 146(4) . 3_756 ?
N2B C2B C4B 29(3) . 3_756 ?
C1B C2B C4B 141(3) . 3_756 ?
C2B C2B C4B 73(4) 3_756 3_756 ?
N2B C2B C3B 42(2) . . ?
C1B C2B C3B 70(2) . . ?
C2B C2B C3B 144(4) 3_756 . ?
C4B C2B C3B 71(2) 3_756 . ?
N1B C3B N2B 103(2) . . ?
N1B C3B C1B 32(2) . . ?
N2B C3B C1B 71.9(13) . . ?
N1B C3B C2B 67(2) . . ?
N2B C3B C2B 36.0(5) . . ?
C1B C3B C2B 35.9(13) . . ?
N3B C4B N4B 128(6) . . ?
N3B C4B N2B 114(5) . 3_756 ?
N4B C4B N2B 117(5) . 3_756 ?
N3B C4B C2B 81(4) . 3_756 ?
N4B C4B C2B 151(4) . 3_756 ?
N2B C4B C2B 33(2) 3_756 3_756 ?
C3A N1A C1A 111(6) . . ?
C1A N2A C2A 113.4(11) . . ?
C1A N2A C4A 138(5) . . ?
C2A N2A C4A 108(4) . . ?
C3A N4A C4A 138(6) 3_657 . ?
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
W001 O012 1.71(2) . ?
W001 O00I 1.877(19) . ?
W001 O00E 1.88(2) . ?
W001 O00J 1.92(2) . ?
W001 O00Y 1.93(2) . ?
W001 O00W 2.43(2) . ?
W002 O015 1.71(2) . ?
W002 O00H 1.92(2) . ?
W002 O00K 1.91(2) . ?
W002 O00F 1.89(2) . ?
W002 O00O 1.93(2) . ?
W002 O00Z 2.432(18) . ?
W003 O018 1.69(2) . ?
W003 O00J 1.91(2) . ?
W003 O00G 1.88(2) . ?
W003 O00Q 1.90(2) . ?
W003 O013 1.92(2) . ?
W003 O00W 2.427(18) . ?
W004 O1 1.68(2) . ?
W004 O00O 1.91(2) . ?
W004 O00N 1.90(2) . ?
W004 O00R 1.89(2) . ?
W004 O00G 1.95(2) . ?
W004 O00Z 2.46(2) . ?
W005 O01C 1.70(2) . ?
W005 O00R 1.91(2) . ?
W005 O00U 1.923(19) . ?
W005 O00K 1.91(2) . ?
W005 O00M 1.89(2) . ?
W005 O00Z 2.446(19) . ?
W006 O01G 1.71(2) . ?
W006 O013 1.89(2) . ?
W006 O00Y 1.90(2) . ?
W006 O00U 1.89(2) . ?
W006 O00T 1.91(2) . ?
W006 O00W 2.451(19) . ?
W007 O01F 1.69(2) . ?
W007 O00Q 1.92(2) . ?
W007 O00N 1.90(2) . ?
W007 O00X 1.93(2) . ?
W007 O00V 1.95(3) . ?
W007 O19 2.421(18) . ?
W008 O010 1.69(2) . ?
W008 O00E 1.90(2) . ?
W008 O011 1.90(2) . ?
W008 O00X 1.91(2) . ?
W008 O01A 1.91(2) . ?
W008 O19 2.45(2) . ?
W009 O016 1.68(2) . ?
W009 O00V 1.91(2) . ?
W009 O01A 1.92(2) . ?
W009 O00F 1.92(2) . ?
W009 O00S 1.91(2) . ?
W009 O19 2.452(19) . ?
W00A O01H 1.71(2) . ?
W00A O011 1.89(2) . ?
W00A O017 1.90(2) . ?
W00A O00I 1.922(19) . ?
W00A O00L 1.91(3) . ?
W00A O00P 2.46(2) . ?
W00B O01I 1.70(2) . ?
W00B O00S 1.92(3) . ?
W00B O017 1.93(3) . ?
W00B O00H 1.88(2) . ?
W00B O014 1.94(3) . ?
W00B O00P 2.469(17) . ?
W00C O01E 1.71(2) . ?
W00C O014 1.89(2) . ?
W00C O00T 1.88(2) . ?
W00C O00M 1.92(3) . ?
W00C O00L 1.94(3) . ?
W00C O00P 2.422(19) . ?
P00D O00P 1.513(18) . ?
P00D O00W 1.526(18) . ?
P00D O00Z 1.52(2) . ?
P00D O19 1.527(19) . ?
O1Z N24 1.00(7) . ?
O1Z C5 1.29(5) . ?
O1Z N25 1.49(5) . ?
O1Z N23 1.81(7) . ?
N1 C1 1.34(9) . ?
N1 C3 1.28(9) . ?
N2 C2 1.36(9) . ?
N2 C3 1.44(10) . ?
N3 C4 1.52(8) . ?
N4 C4 1.36(8) . ?
N4 C5 1.49(6) . ?
N5 C4 0.97(8) . ?
N5 C1 1.33(8) . ?
C1 C2 1.41(10) . ?
C2 C5 1.40(8) . ?
C5 N24 1.87(8) . ?
N11 C11 1.35(7) . ?
N11 C13 1.35(8) . ?
N11 N25 1.70(5) . ?
N12 C13 1.29(10) . ?
N12 C12 1.68(9) . ?
N13 C14 1.58(8) . ?
N14 C14 0.93(7) . ?
N14 C11 1.43(8) . ?
N15 C14 1.61(7) . ?
N15 C15 1.70(8) . ?
C11 C12 1.27(10) . ?
C12 C15 1.19(10) . ?
C15 O11 1.12(8) . ?
N21 C21 1.36(9) . ?
N21 C23 1.03(9) . ?
N22 C23 1.37(9) . ?
N22 C22 1.45(9) . ?
N24 C24 1.41(10) . ?
N25 C21 1.29(8) . ?
C21 C22 1.45(10) . ?
C22 C24 1.39(10) . ?
C24 O21 1.11(9) . ?
C1A N2A 1.437(10) . ?
C1A N1A 1.50(8) . ?
C1A C2A 2.400(10) . ?
C2A C2A 1.13(7) 3_657 ?
C2A N2A 1.435(10) . ?
C2A C3A 1.36(8) . ?
C3A N4A 1.06(8) 3_657 ?
C3A N1A 1.17(8) . ?
C4A N3A 1.40(4) . ?
C4A N2A 1.442(10) . ?
C4A N4A 1.443(10) . ?
N1B C3B 1.35(7) . ?
N1B C1B 1.38(6) . ?
N2B C2B 1.439(6) . ?
N2B C3B 1.64(6) . ?
N2B C4B 1.28(7) 3_756 ?
N2B C1B 2.395(10) . ?
N3B C1B 0.96(6) . ?
N3B C4B 1.38(7) . ?
N4B C4B 1.41(6) . ?
C1B C2B 1.46(4) . ?
C1B C3B 2.33(5) . ?
C2B C2B 1.19(6) 3_756 ?
C2B C4B 2.32(7) 3_756 ?
C2B C3B 2.395(10) . ?
