# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 2242650'
loop_
_audit_author_name
_audit_author_address
'Oskar Kaszubowski Katarzyna Slepokura'
;University of Wroclaw, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'K, C10 H14 N5 O10 P2, 4(H2 O)'
_chemical_formula_sum            'C10 H22 K N5 O14 P2'
_chemical_formula_weight         537.36

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.4520(10)
_cell_length_b                   11.032(2)
_cell_length_c                   28.638(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2038.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16788
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      75.50

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    4.551
_shelx_estimated_absorpt_T_min   0.342
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            22263
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.086
_diffrn_reflns_theta_max         76.350
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4189
_reflns_number_gt                4067
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+2.6373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1632 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(6)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4189
_refine_ls_number_parameters     304
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
K1 K 1.10291(14) 0.14739(9) 0.37835(3) 0.0258(2) Uani 1 1 d . . . . .
P1 P 0.60998(15) 0.35339(9) 0.40183(3) 0.0155(2) Uani 1 1 d . . . . .
P2 P 0.72527(14) 0.29513(9) 0.30553(3) 0.01337(19) Uani 1 1 d . . . . .
O11 O 0.7962(4) 0.2854(3) 0.41698(9) 0.0205(6) Uani 1 1 d . . . . .
O12 O 0.4003(4) 0.3076(3) 0.41430(9) 0.0209(6) Uani 1 1 d . . . . .
O13 O 0.6200(4) 0.3756(2) 0.34594(9) 0.0187(6) Uani 1 1 d . . . . .
O21 O 0.6811(4) 0.1644(2) 0.31321(10) 0.0204(6) Uani 1 1 d . . . . .
O22 O 0.6488(4) 0.3517(2) 0.26127(9) 0.0171(5) Uani 1 1 d . . . . .
O23 O 0.9650(4) 0.3149(2) 0.31100(10) 0.0184(6) Uani 1 1 d . . . . .
H23 H 0.993317 0.388391 0.306618 0.028 Uiso 1 1 calc R U . . .
O2' O 0.1487(5) 0.7614(3) 0.44383(10) 0.0237(6) Uani 1 1 d . . . . .
H2O H 0.159594 0.837312 0.443597 0.036 Uiso 1 1 calc R U . . .
O3' O 0.5439(5) 0.8595(3) 0.45736(11) 0.0290(7) Uani 1 1 d . . . . .
H3O H 0.592883 0.868415 0.484320 0.044 Uiso 1 1 calc R U . . .
O4' O 0.5732(4) 0.7090(3) 0.36412(9) 0.0188(6) Uani 1 1 d . . . . .
O5' O 0.6088(4) 0.4900(2) 0.41992(9) 0.0187(6) Uani 1 1 d . . . . .
N1 N -0.2750(5) 0.7985(3) 0.27192(10) 0.0142(6) Uani 1 1 d . . . . .
H1 H -0.387018 0.821570 0.256804 0.017 Uiso 1 1 calc R U . . .
N3 N -0.0002(5) 0.8634(3) 0.32154(11) 0.0159(6) Uani 1 1 d . . . . .
N6 N -0.3226(5) 0.6035(3) 0.24308(12) 0.0185(7) Uani 1 1 d . . . . .
H61 H -0.435058 0.627700 0.228418 0.022 Uiso 1 1 calc R U . . .
H62 H -0.282116 0.527531 0.240925 0.022 Uiso 1 1 calc R U . . .
N7 N 0.0789(5) 0.5469(3) 0.29803(11) 0.0153(6) Uani 1 1 d . . . . .
N9 N 0.2332(5) 0.6950(3) 0.33880(11) 0.0152(6) Uani 1 1 d . . . . .
C1' C 0.3694(6) 0.7507(3) 0.37291(13) 0.0162(7) Uani 1 1 d . . . . .
H1' H 0.362951 0.841057 0.370487 0.019 Uiso 1 1 calc R U . . .
C2' C 0.3243(6) 0.7099(4) 0.42296(13) 0.0177(7) Uani 1 1 d . . . . .
H2' H 0.303249 0.620065 0.422321 0.021 Uiso 1 1 calc R U . . .
C3' C 0.5323(6) 0.7340(4) 0.44658(14) 0.0205(8) Uani 1 1 d . . . . .
H3' H 0.550873 0.682685 0.475059 0.025 Uiso 1 1 calc R U . . .
C4' C 0.6864(6) 0.6996(4) 0.40819(13) 0.0170(7) Uani 1 1 d . . . . .
H4' H 0.802182 0.759933 0.408069 0.020 Uiso 1 1 calc R U . . .
C5' C 0.7768(6) 0.5739(4) 0.41244(14) 0.0197(8) Uani 1 1 d . . . . .
H5'1 H 0.852742 0.552456 0.383566 0.024 Uiso 1 1 calc R U . . .
H5'2 H 0.874910 0.570538 0.438987 0.024 Uiso 1 1 calc R U . . .
C2 C -0.1708(6) 0.8831(3) 0.29790(13) 0.0168(7) Uani 1 1 d . . . . .
H2 H -0.226922 0.962687 0.298863 0.020 Uiso 1 1 calc R U . . .
C4 C 0.0627(6) 0.7461(3) 0.31806(12) 0.0138(7) Uani 1 1 d . . . . .
C5 C -0.0311(6) 0.6538(3) 0.29308(12) 0.0139(7) Uani 1 1 d . . . . .
C6 C -0.2147(6) 0.6810(3) 0.26825(13) 0.0154(7) Uani 1 1 d . . . . .
C8 C 0.2354(6) 0.5752(3) 0.32586(14) 0.0172(7) Uani 1 1 d . . . . .
H8 H 0.337810 0.518940 0.335769 0.021 Uiso 1 1 calc R U . . .
O1W O 1.4743(5) 0.0288(3) 0.38036(13) 0.0320(7) Uani 1 1 d DG . . . .
H1W H 1.562426 0.071099 0.366190 0.048 Uiso 1 1 d DG U . . .
H2W H 1.531271 -0.000444 0.404218 0.048 Uiso 1 1 d DG U . . .
O2W O 1.0800(5) 0.0034(3) 0.45666(11) 0.0269(7) Uani 1 1 d DG . . . .
H3W H 0.975354 0.010079 0.473915 0.040 Uiso 1 1 d DG U . . .
H4W H 1.175714 0.045391 0.468194 0.040 Uiso 1 1 d DG U . . .
O3W O 0.7334(5) 0.0339(3) 0.51444(11) 0.0257(6) Uani 1 1 d DG . . . .
H5W H 0.632614 0.070679 0.502381 0.039 Uiso 1 1 d DG U . . .
H6W H 0.770082 0.072438 0.538362 0.039 Uiso 1 1 d DG U . . .
O4W O 1.3831(5) 0.1577(3) 0.49150(10) 0.0240(6) Uani 1 1 d DG . . . .
H7W H 1.379013 0.210625 0.470436 0.036 Uiso 1 1 d DG U . . .
H8W H 1.360251 0.191920 0.517184 0.036 Uiso 1 1 d DG U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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







K1 O1W 2.731(4) . yes
K1 O2W 2.753(3) . yes
K1 O11 2.731(3) . yes
K1 O12 2.805(3) 1_655 yes
K1 O21 3.305(3) . yes
K1 O23 2.816(3) . yes
K1 N3 3.593(4) 1_645 yes
K1 N6 3.786(4) 3_645 yes
K1 P2 3.5976(13) . ?
K1 H4W 2.8472 . ?
P1 O5' 1.594(3) . yes
P1 O11 1.481(3) . yes
P1 O12 1.487(3) . yes
P1 O13 1.620(3) . yes
P2 O13 1.609(3) . yes
P2 O21 1.487(3) . yes
P2 O22 1.497(3) . yes
P2 O23 1.570(3) . yes
O23 H23 0.8400 . ?
O2' C2' 1.402(5) . ?
O2' H2O 0.8400 . ?
O3' C3' 1.421(5) . ?
O3' H3O 0.8400 . ?
O4' C1' 1.415(5) . ?
O4' C4' 1.462(4) . ?
O5' C5' 1.441(5) . ?
N1 C6 1.358(5) . ?
N1 C2 1.370(5) . ?
N1 H1 0.8800 . ?
N3 C2 1.311(5) . ?
N3 C4 1.359(5) . ?
N6 C6 1.317(5) . ?
N6 H61 0.8800 . ?
N6 H62 0.8800 . ?
N7 C8 1.324(5) . ?
N7 C5 1.383(5) . ?
N9 C4 1.372(5) . ?
N9 C8 1.372(5) . ?
N9 C1' 1.451(5) . ?
C1' C2' 1.531(5) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.526(5) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.530(5) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.510(6) . ?
C4' H4' 1.0000 . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C2 H2 0.9500 . ?
C4 C5 1.384(5) . ?
C5 C6 1.414(5) . ?
C8 H8 0.9500 . ?
O1W H1W 0.8401 . ?
O1W H2W 0.8403 . ?
O2W H3W 0.8397 . ?
O2W H4W 0.8401 . ?
O3W H5W 0.8403 . ?
O3W H6W 0.8402 . ?
O4W H7W 0.8401 . ?
O4W H8W 0.8398 . ?

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




O1W K1 O11 153.43(10) . . ?
O1W K1 O2W 75.73(10) . . ?
O11 K1 O2W 87.30(9) . . ?
O1W K1 O12 72.17(9) . 1_655 ?
O11 K1 O12 89.75(9) . 1_655 ?
O2W K1 O12 95.83(9) . 1_655 ?
O1W K1 O23 127.31(10) . . ?
O11 K1 O23 71.49(8) . . ?
O2W K1 O23 156.94(9) . . ?
O12 K1 O23 93.08(9) 1_655 . ?
O1W K1 O21 139.61(10) . . ?
O11 K1 O21 66.45(8) . . ?
O2W K1 O21 116.64(9) . . ?
O12 K1 O21 137.29(8) 1_655 . ?
O23 K1 O21 46.84(7) . . ?
O1W K1 P2 145.45(8) . . ?
O11 K1 P2 59.43(6) . . ?
O2W K1 P2 134.22(7) . . ?
O12 K1 P2 112.99(7) 1_655 . ?
O23 K1 P2 24.70(6) . . ?
O21 K1 P2 24.41(5) . . ?
O1W K1 H4W 69.3 . . ?
O11 K1 H4W 88.5 . . ?
O2W K1 H4W 17.1 . . ?
O12 K1 H4W 78.7 1_655 . ?
O23 K1 H4W 158.5 . . ?
O21 K1 H4W 131.9 . . ?
P2 K1 H4W 144.6 . . ?
O5' P1 O11 112.81(17) . . yes
O5' P1 O12 103.80(16) . . yes
O5' P1 O13 100.27(15) . . yes
O11 P1 O12 119.71(16) . . yes
O11 P1 O13 109.48(15) . . yes
O12 P1 O13 108.94(16) . . yes
O13 P2 O21 110.36(16) . . yes
O13 P2 O22 103.87(15) . . yes
O13 P2 O23 105.51(16) . . yes
O21 P2 O22 117.84(16) . . yes
O21 P2 O23 108.00(16) . . yes
O22 P2 O23 110.57(16) . . yes
P1 O13 P2 130.09(17) . . yes
O21 P2 K1 66.69(11) . . ?
O22 P2 K1 154.59(12) . . ?
O23 P2 K1 48.54(11) . . ?
O13 P2 K1 96.82(10) . . ?
P1 O11 K1 138.71(16) . . ?
P1 O12 K1 138.42(16) . 1_455 ?
P2 O21 K1 88.90(12) . . ?
P2 O23 K1 106.75(14) . . ?
P2 O23 H23 109.5 . . ?
K1 O23 H23 131.8 . . ?
C2' O2' H2O 109.5 . . ?
C3' O3' H3O 109.5 . . ?
C1' O4' C4' 109.5(3) . . ?
C5' O5' P1 123.7(2) . . ?
C6 N1 C2 123.5(3) . . ?
C6 N1 H1 118.2 . . ?
C2 N1 H1 118.2 . . ?
C2 N3 C4 111.8(3) . . ?
C6 N6 H61 120.0 . . ?
C6 N6 H62 120.0 . . ?
H61 N6 H62 120.0 . . ?
C8 N7 C5 104.5(3) . . ?
C4 N9 C8 106.7(3) . . ?
C4 N9 C1' 127.1(3) . . ?
C8 N9 C1' 125.7(3) . . ?
O4' C1' N9 107.8(3) . . ?
O4' C1' C2' 104.3(3) . . ?
N9 C1' C2' 113.0(3) . . ?
O4' C1' H1' 110.5 . . ?
N9 C1' H1' 110.5 . . ?
C2' C1' H1' 110.5 . . ?
O2' C2' C3' 116.8(3) . . ?
O2' C2' C1' 115.7(3) . . ?
C3' C2' C1' 101.3(3) . . ?
O2' C2' H2' 107.5 . . ?
C3' C2' H2' 107.5 . . ?
C1' C2' H2' 107.5 . . ?
O3' C3' C2' 108.2(3) . . ?
O3' C3' C4' 111.3(3) . . ?
C2' C3' C4' 102.1(3) . . ?
O3' C3' H3' 111.6 . . ?
C2' C3' H3' 111.6 . . ?
C4' C3' H3' 111.6 . . ?
O4' C4' C5' 109.1(3) . . ?
O4' C4' C3' 106.1(3) . . ?
C5' C4' C3' 114.9(3) . . ?
O4' C4' H4' 108.9 . . ?
C5' C4' H4' 108.9 . . ?
C3' C4' H4' 108.9 . . ?
O5' C5' C4' 108.2(3) . . ?
O5' C5' H5'1 110.1 . . ?
C4' C5' H5'1 110.1 . . ?
O5' C5' H5'2 110.1 . . ?
C4' C5' H5'2 110.1 . . ?
H5'1 C5' H5'2 108.4 . . ?
N3 C2 N1 125.4(4) . . ?
N3 C2 H2 117.3 . . ?
N1 C2 H2 117.3 . . ?
N3 C4 N9 126.8(3) . . ?
N3 C4 C5 127.4(3) . . ?
N9 C4 C5 105.7(3) . . ?
N7 C5 C4 110.5(3) . . ?
N7 C5 C6 131.5(4) . . ?
C4 C5 C6 118.0(3) . . ?
N6 C6 N1 120.7(3) . . ?
N6 C6 C5 125.4(4) . . ?
N1 C6 C5 113.8(3) . . ?
N7 C8 N9 112.5(3) . . ?
N7 C8 H8 123.8 . . ?
N9 C8 H8 123.8 . . ?
K1 O1W H1W 108.5 . . ?
K1 O1W H2W 125.8 . . ?
H1W O1W H2W 108.0 . . ?
K1 O2W H3W 118.1 . . ?
K1 O2W H4W 87.8 . . ?
H3W O2W H4W 108.1 . . ?
H5W O3W H6W 108.0 . . ?
H7W O4W H8W 108.1 . . ?

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










O12 P1 O11 K1 109.8(3) . . . . ?
O5' P1 O11 K1 -127.6(2) . . . . ?
O13 P1 O11 K1 -16.9(3) . . . . ?
O11 P1 O12 K1 -87.3(3) . . . 1_455 ?
O5' P1 O12 K1 145.9(2) . . . 1_455 ?
O13 P1 O12 K1 39.7(3) . . . 1_455 ?
K1 P2 O13 P1 -24.6(2) . . . . ?
O5' P1 O13 P2 148.6(2) . . . . yes
O11 P1 O13 P2 29.8(3) . . . . yes
O12 P1 O13 P2 -102.8(2) . . . . yes
O21 P2 O13 P1 43.0(3) . . . . yes
O22 P2 O13 P1 170.2(2) . . . . yes
O23 P2 O13 P1 -73.4(3) . . . . yes
O22 P2 O21 K1 152.22(14) . . . . ?
O23 P2 O21 K1 26.11(15) . . . . ?
O13 P2 O21 K1 -88.75(13) . . . . ?
O21 P2 O23 K1 -32.64(18) . . . . ?
O22 P2 O23 K1 -162.91(13) . . . . ?
O13 P2 O23 K1 85.38(15) . . . . ?
O11 P1 O5' C5' 53.4(3) . . . . yes
O12 P1 O5' C5' -175.5(3) . . . . yes
O13 P1 O5' C5' -62.9(3) . . . . yes
C4' O4' C1' N9 -146.9(3) . . . . ?
C4' O4' C1' C2' -26.6(4) . . . . ?
C4 N9 C1' O4' -144.4(3) . . . . yes
C8 N9 C1' O4' 44.8(5) . . . . ?
C4 N9 C1' C2' 100.9(4) . . . . ?
C8 N9 C1' C2' -70.0(5) . . . . ?
O4' C1' C2' O2' 167.2(3) . . . . ?
N9 C1' C2' O2' -76.0(4) . . . . ?
O4' C1' C2' C3' 39.8(4) . . . . ?
N9 C1' C2' C3' 156.6(3) . . . . ?
O2' C2' C3' O3' -46.2(5) . . . . ?
C1' C2' C3' O3' 80.4(4) . . . . ?
O2' C2' C3' C4' -163.7(3) . . . . ?
C1' C2' C3' C4' -37.1(4) . . . . ?
C1' O4' C4' C5' 126.8(3) . . . . ?
C1' O4' C4' C3' 2.5(4) . . . . ?
O3' C3' C4' O4' -92.8(4) . . . . ?
C2' C3' C4' O4' 22.5(4) . . . . ?
O3' C3' C4' C5' 146.5(3) . . . . ?
C2' C3' C4' C5' -98.2(4) . . . . ?
P1 O5' C5' C4' 148.2(3) . . . . yes
O4' C4' C5' O5' -70.2(4) . . . . yes
C3' C4' C5' O5' 48.8(4) . . . . yes
C4 N3 C2 N1 -1.0(5) . . . . ?
C6 N1 C2 N3 1.4(6) . . . . ?
C2 N3 C4 N9 -179.3(4) . . . . ?
C2 N3 C4 C5 0.7(5) . . . . ?
C8 N9 C4 N3 179.7(4) . . . . ?
C1' N9 C4 N3 7.5(6) . . . . ?
C8 N9 C4 C5 -0.2(4) . . . . ?
C1' N9 C4 C5 -172.4(3) . . . . ?
C8 N7 C5 C4 0.4(4) . . . . ?
C8 N7 C5 C6 -178.9(4) . . . . ?
N3 C4 C5 N7 180.0(3) . . . . ?
N9 C4 C5 N7 -0.1(4) . . . . ?
N3 C4 C5 C6 -0.6(6) . . . . ?
N9 C4 C5 C6 179.3(3) . . . . ?
C2 N1 C6 N6 179.3(3) . . . . ?
C2 N1 C6 C5 -1.1(5) . . . . ?
N7 C5 C6 N6 -0.4(6) . . . . ?
C4 C5 C6 N6 -179.7(4) . . . . ?
N7 C5 C6 N1 -179.9(4) . . . . ?
C4 C5 C6 N1 0.8(5) . . . . ?
C5 N7 C8 N9 -0.5(4) . . . . ?
C4 N9 C8 N7 0.5(4) . . . . ?
C1' N9 C8 N7 172.9(3) . . . . ?

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
O23 H23 N7 0.84 1.85 2.688(4) 175.1 1_655
O2' H2O O2W 0.84 1.94 2.730(4) 156.6 1_465
O3' H3O O2' 0.84 2.53 3.201(4) 137.2 4_566
O3' H3O O3W 0.84 2.21 2.805(4) 127.5 1_565
N1 H1 O22 0.88 1.80 2.658(4) 165.2 3
N6 H61 O21 0.88 2.03 2.899(4) 171.0 3
N6 H62 O22 0.88 2.07 2.832(4) 143.8 1_455
C1' H1' O1W 1.00 2.21 3.149(5) 155.7 1_465
C2' H2' O5' 1.00 2.44 3.043(5) 118.3 .
C2' H2' O3W 1.00 2.52 3.285(5) 132.7 4_456
C3' H3' O2' 1.00 2.48 3.227(5) 130.7 4_566
C4' H4' O2' 1.00 2.46 3.225(5) 133.0 1_655
C2 H2 O21 0.95 2.34 3.276(5) 168.7 1_465
C8 H8 O13 0.95 2.43 3.367(5) 169.3 .
O1W H1W O21 0.84 1.99 2.778(4) 156.6 1_655
O1W H2W O3' 0.84 2.17 2.924(5) 149.3 1_645
O2W H3W O3W 0.84 1.96 2.802(5) 177.3 .
O3W H5W O4W 0.84 1.90 2.721(4) 165.1 1_455
O3W H6W O12 0.84 2.07 2.895(4) 166.1 4_556
O3W H6W O5' 0.84 2.58 3.077(4) 118.7 4_556
O4W H7W O12 0.84 1.94 2.764(4) 168.0 1_655
O4W H8W O11 0.84 1.95 2.753(4) 160.6 4_556

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.073

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IVa
_database_code_depnum_ccdc_archive 'CCDC 2242653'
loop_
_audit_author_name
_audit_author_address
'Oskar Kaszubowski Katarzyna Slepokura'
;University of Wroclaw, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H5 O2, K, C20 H28 N10 O20 P4, 4.25(H2 O)'
_chemical_formula_sum            'C20 H41.50 K N10 O26.25 P4'
_chemical_formula_weight         1005.11

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'
K K 0.3868 1.0657 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   26.352(6)
_cell_length_b                   10.990(3)
_cell_length_c                   6.7232(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1947.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2813
_cell_measurement_theta_min      3.3300
_cell_measurement_theta_max      71.6360

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             1041
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.745
_shelx_estimated_absorpt_T_min   0.400
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6961
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.354
_diffrn_reflns_theta_max         73.141
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.901
_reflns_number_total             3340
_reflns_number_gt                2686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.531
_reflns_Friedel_fraction_max     0.707
_reflns_Friedel_fraction_full    0.779

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1322P)²+0.5051P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 778 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.073(18)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3340
_refine_ls_number_parameters     270
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.2024
_refine_ls_wR_factor_gt          0.1868
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P1 P 0.41251(7) 0.41046(18) 0.4021(3) 0.0440(5) Uani 1 1 d . . . . .
P2 P 0.30911(7) 0.34645(18) 0.2809(3) 0.0414(5) Uani 1 1 d . . . . .
O11 O 0.4337(2) 0.3585(6) 0.2182(9) 0.0627(15) Uani 1 1 d . . . . .
O12 O 0.4220(3) 0.3459(6) 0.5889(9) 0.0668(17) Uani 1 1 d . . . . .
O13 O 0.3527(2) 0.4308(5) 0.3770(8) 0.0508(13) Uani 1 1 d . . . . .
O21 O 0.3172(2) 0.2180(5) 0.3338(9) 0.0562(14) Uani 1 1 d . . . . .
O22 O 0.26068(19) 0.4055(5) 0.3528(8) 0.0498(13) Uani 1 1 d . . . . .
O23 O 0.3146(2) 0.3643(5) 0.0503(8) 0.0555(14) Uani 1 1 d . . . . .
H23 H 0.306069 0.433656 0.020392 0.083 Uiso 1 1 calc R U . A 2
N1 N 0.2726(2) 0.8530(6) 1.2781(9) 0.0447(14) Uani 1 1 d . . . . .
H1 H 0.256463 0.874025 1.383839 0.054 Uiso 1 1 calc R U . . .
N3 N 0.3234(3) 0.9244(6) 1.0133(10) 0.0527(16) Uani 1 1 d . . . . .
N6 N 0.2449(3) 0.6567(7) 1.3308(11) 0.0583(18) Uani 1 1 d . . . . .
H61 H 0.228599 0.680790 1.434312 0.070 Uiso 1 1 calc R U . . .
H62 H 0.244071 0.581298 1.296617 0.070 Uiso 1 1 calc R U . . .
N7 N 0.3058(3) 0.6026(6) 0.9468(9) 0.0505(15) Uani 1 1 d . . . . .
C2 C 0.2976(3) 0.9411(8) 1.1774(12) 0.0485(18) Uani 1 1 d . . . . .
H2 H 0.296378 1.019593 1.228697 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3219(3) 0.8044(8) 0.9573(11) 0.0450(17) Uani 1 1 d . . . . .
C5 C 0.2982(3) 0.7107(7) 1.0502(10) 0.0412(16) Uani 1 1 d . . . . .
C6 C 0.2711(3) 0.7348(7) 1.2252(11) 0.0463(17) Uani 1 1 d . . . . .
C8 C 0.3337(3) 0.6363(8) 0.7905(11) 0.0522(19) Uani 1 1 d . . . . .
H8 H 0.344783 0.582752 0.692627 0.063 Uiso 1 1 calc R U . B 1
O2' O 0.4264(5) 0.9988(9) 0.593(2) 0.078(4) Uiso 0.5 1 d D . P C 1
H2O H 0.452146 0.999941 0.523876 0.117 Uiso 0.5 1 calc R U P C 1
O3' O 0.5025(3) 0.8308(11) 0.5223(16) 0.062(3) Uiso 0.5 1 d D . P C 1
H3O H 0.524432 0.787224 0.571735 0.093 Uiso 0.5 1 calc R U P C 1
O4' O 0.3683(3) 0.7743(12) 0.4577(9) 0.047(6) Uiso 0.5 1 d D . P C 1
O5' O 0.4305(2) 0.5452(5) 0.4410(9) 0.0530(14) Uani 0.5 1 d D . P C 1
N9 N 0.3443(2) 0.7600(6) 0.7902(9) 0.0471(15) Uani 0.5 1 d D . P C 1
C1' C 0.3691(5) 0.8346(9) 0.6398(13) 0.039(3) Uiso 0.5 1 d D . P C 1
H1' H 0.347553 0.906647 0.623149 0.047 Uiso 0.5 1 calc R U P C 1
C2' C 0.4208(4) 0.8809(9) 0.6808(15) 0.050(4) Uiso 0.5 1 d D . P C 1
H2' H 0.427928 0.882783 0.823769 0.060 Uiso 0.5 1 calc R U P C 1
C3' C 0.4535(3) 0.7848(9) 0.5728(18) 0.045(3) Uiso 0.5 1 d D . P C 1
H3' H 0.456807 0.711706 0.655313 0.054 Uiso 0.5 1 calc R U P C 1
C4' C 0.4205(4) 0.7600(8) 0.402(2) 0.069(10) Uiso 0.5 1 d D . P C 1
H4' H 0.427565 0.823892 0.303890 0.083 Uiso 0.5 1 calc R U P C 1
C5' C 0.4259(7) 0.6412(10) 0.2937(18) 0.069(13) Uiso 0.5 1 d D . P C 1
H5'1 H 0.396420 0.626925 0.210416 0.083 Uiso 0.5 1 calc R U P C 1
H5'2 H 0.455771 0.642797 0.209460 0.083 Uiso 0.5 1 calc R U P C 1
O2'Y O 0.4505(6) 0.8815(15) 0.8386(19) 0.112(6) Uiso 0.5 1 d D . P C 2
H2OY H 0.473471 0.855798 0.909328 0.168 Uiso 0.5 1 calc R U P C 2
O3'Y O 0.4717(5) 0.9324(10) 0.455(2) 0.086(4) Uiso 0.5 1 d D . P C 2
H3OY H 0.447183 0.965109 0.402786 0.129 Uiso 0.5 1 calc R U P C 2
O4'Y O 0.3726(3) 0.7542(12) 0.4629(9) 0.041(5) Uiso 0.5 1 d D . P C 2
O5'Y O 0.4305(2) 0.5452(5) 0.4410(9) 0.0530(14) Uani 0.5 1 d D . P C 2
N9Y N 0.3443(2) 0.7600(6) 0.7902(9) 0.0471(15) Uani 0.5 1 d D . P C 2
C1'Y C 0.3815(5) 0.8059(13) 0.6491(13) 0.067(6) Uiso 0.5 1 d D . P C 2
H1'Y H 0.375656 0.893613 0.636033 0.081 Uiso 0.5 1 calc R U P C 2
C2'Y C 0.4358(4) 0.7891(11) 0.6998(17) 0.062(4) Uiso 0.5 1 d D . P C 2
H2'Y H 0.442431 0.707362 0.752016 0.075 Uiso 0.5 1 calc R U P C 2
C3'Y C 0.4603(4) 0.8075(9) 0.4937(19) 0.049(4) Uiso 0.5 1 d D . P C 2
H3'Y H 0.491350 0.758718 0.483881 0.058 Uiso 0.5 1 calc R U P C 2
C4'Y C 0.4209(3) 0.7558(7) 0.3647(19) 0.030(5) Uiso 0.5 1 d D . P C 2
H4'Y H 0.417469 0.811622 0.251919 0.036 Uiso 0.5 1 calc R U P C 2
C5'Y C 0.4297(5) 0.6315(10) 0.2774(16) 0.038(7) Uiso 0.5 1 d D . P C 2
H5'3 H 0.402696 0.611261 0.185051 0.045 Uiso 0.5 1 calc R U P C 2
H5'4 H 0.461710 0.629540 0.206288 0.045 Uiso 0.5 1 calc R U P C 2
O1Z O 0.4505(5) 0.4758(13) -0.111(2) 0.060(3) Uiso 0.5 1 d . . P D 2
O2Z O 0.4709(9) 0.437(2) -0.112(3) 0.127(8) Uiso 0.5 1 d . . P D 2
O1W O 0.3742(8) 0.1558(19) -0.206(3) 0.110(6) Uiso 0.5 1 d . . P E 1
O5W O 0.4651(15) 0.142(3) 0.059(6) 0.168(15) Uiso 0.5 1 d . . P F 1
K1 K 0.3876(4) 0.1613(9) -0.0875(15) 0.147(3) Uiso 0.5 1 d . . P G 2
O2W O 0.3869(9) 0.081(2) -0.484(3) 0.130(7) Uiso 0.5 1 d . . P G 2
O4W O 0.4790(13) 0.101(3) 0.071(5) 0.150(12) Uiso 0.5 1 d . . P G 2
O3W O 0.406(2) 0.105(5) 0.100(8) 0.069(13) Uiso 0.125 1 d . . P H 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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



K1 O11 3.225(12) . yes
K1 O12 3.111(12) 1_554 yes
K1 O23 3.087(11) . yes
K1 O2' 2.98(16) 1_544 yes
K1 O2'Y 3.53(19) 1_544 yes
K1 O2W 2.81(2) . yes
K1 O4W 2.71(4) . yes
K1 N3 3.178(12) 1_544 yes
K1 N6 3.86(13) 3_546 yes
P1 O5' 1.577(6) . yes
P1 O5'Y 1.577(6) . yes
P1 O11 1.472(6) . yes
P1 O12 1.464(6) . yes
P1 O13 1.600(6) . yes
P2 O13 1.611(5) . yes
P2 O21 1.471(6) . yes
P2 O22 1.511(5) . yes
P2 O23 1.569(5) . yes
P1 O12 1.464(6) . ?
P1 O11 1.472(6) . ?
P1 O5'Y 1.577(6) . ?
P1 O5' 1.577(6) . ?
P1 O13 1.600(6) . ?
P2 O21 1.471(6) . ?
P2 O22 1.511(5) . ?
P2 O23 1.569(5) . ?
P2 O13 1.611(5) . ?
P2 K1 3.814(10) . ?
O11 K1 3.225(12) . ?
O12 K1 3.111(12) 1_556 ?
O23 K1 3.087(11) . ?
O23 H23 0.8200 . ?
N1 C6 1.347(10) . ?
N1 C2 1.352(10) . ?
N1 H1 0.8600 . ?
N3 C2 1.308(10) . ?
N3 C4 1.372(11) . ?
N3 K1 3.178(12) 1_566 ?
N6 C6 1.311(10) . ?
N6 H61 0.8600 . ?
N6 H62 0.8600 . ?
N7 C8 1.335(10) . ?
N7 C5 1.392(10) . ?
C2 H2 0.9300 . ?
C4 C5 1.356(11) . ?
C4 N9Y 1.360(9) . ?
C4 N9 1.360(9) . ?
C5 C6 1.400(10) . ?
C8 N9Y 1.388(11) . ?
C8 N9 1.388(11) . ?
C8 H8 0.9300 . ?
O2' C2' 1.433(3) . ?
O2' H2O 0.8200 . ?
O3' C3' 1.429(3) . ?
O3' H3O 0.8200 . ?
O4' C1' 1.392(10) . ?
O4' C4' 1.434(10) . ?
O5' C5' 1.451(10) . ?
N9 C1' 1.456(10) . ?
C1' C2' 1.480(16) . ?
C1' H1' 0.9800 . ?
C2' C3' 1.545(14) . ?
C2' H2' 0.9800 . ?
C3' C4' 1.468(14) . ?
C3' H3' 0.9800 . ?
C4' C5' 1.501(16) . ?
C4' H4' 0.9800 . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
O2'Y C2'Y 1.432(4) . ?
O2'Y H2OY 0.8200 . ?
O3'Y C3'Y 1.428(4) . ?
O3'Y H3OY 0.8200 . ?
O4'Y C1'Y 1.395(10) . ?
O4'Y C4'Y 1.434(10) . ?
O5'Y C5'Y 1.452(10) . ?
N9Y C1'Y 1.454(10) . ?
C1'Y C2'Y 1.483(16) . ?
C1'Y H1'Y 0.9800 . ?
C2'Y C3'Y 1.542(14) . ?
C2'Y H2'Y 0.9800 . ?
C3'Y C4'Y 1.467(13) . ?
C3'Y H3'Y 0.9800 . ?
C4'Y C5'Y 1.504(16) . ?
C4'Y H4'Y 0.9800 . ?
C5'Y H5'3 0.9700 . ?
C5'Y H5'4 0.9700 . ?
O1Z O2Z 0.69(2) . ?
K1 O4W 2.71(4) . ?
K1 O2W 2.81(2) . ?

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







O5' P1 O11 112.9(4) . . yes
O5' P1 O12 105.2(3) . . yes
O5' P1 O13 100.5(3) . . yes
O5'Y P1 O11 112.9(4) . . yes
O5'Y P1 O12 105.2(3) . . yes
O5'Y P1 O13 100.5(3) . . yes
O11 P1 O12 117.9(4) . . yes
O11 P1 O13 109.8(3) . . yes
O12 P1 O13 109.1(4) . . yes
O13 P2 O21 110.5(3) . . yes
O13 P2 O22 103.1(3) . . yes
O13 P2 O23 105.0(3) . . yes
O21 P2 O22 117.2(3) . . yes
O21 P2 O23 110.2(3) . . yes
O22 P2 O23 109.9(3) . . yes
P1 O13 P2 131.6(4) . . yes
O12 P1 O11 117.9(4) . . ?
O12 P1 O5'Y 105.2(3) . . ?
O11 P1 O5'Y 112.9(4) . . ?
O12 P1 O5' 105.2(3) . . ?
O11 P1 O5' 112.9(4) . . ?
O12 P1 O13 109.1(4) . . ?
O11 P1 O13 109.8(3) . . ?
O5'Y P1 O13 100.5(3) . . ?
O5' P1 O13 100.5(3) . . ?
O21 P2 O22 117.2(3) . . ?
O21 P2 O23 110.2(3) . . ?
O22 P2 O23 109.9(3) . . ?
O21 P2 O13 110.5(3) . . ?
O22 P2 O13 103.1(3) . . ?
O23 P2 O13 105.0(3) . . ?
O21 P2 K1 64.3(3) . . ?
O22 P2 K1 153.5(3) . . ?
O23 P2 K1 51.3(3) . . ?
O13 P2 K1 100.4(3) . . ?
P1 O11 K1 130.8(4) . . ?
P1 O12 K1 150.0(4) . 1_556 ?
P1 O13 P2 131.6(4) . . ?
P2 O23 K1 105.3(4) . . ?
P2 O23 H23 109.5 . . ?
K1 O23 H23 140.2 . . ?
C6 N1 C2 124.9(7) . . ?
C6 N1 H1 117.6 . . ?
C2 N1 H1 117.6 . . ?
C2 N3 C4 110.6(7) . . ?
C2 N3 K1 109.9(6) . 1_566 ?
C4 N3 K1 138.1(5) . 1_566 ?
C6 N6 H61 120.0 . . ?
C6 N6 H62 120.0 . . ?
H61 N6 H62 120.0 . . ?
C8 N7 C5 103.6(7) . . ?
N3 C2 N1 125.1(8) . . ?
N3 C2 H2 117.5 . . ?
N1 C2 H2 117.5 . . ?
C5 C4 N9Y 108.0(7) . . ?
C5 C4 N9 108.0(7) . . ?
C5 C4 N3 128.0(7) . . ?
N9Y C4 N3 124.0(7) . . ?
N9 C4 N3 124.0(7) . . ?
C4 C5 N7 110.6(6) . . ?
C4 C5 C6 118.5(7) . . ?
N7 C5 C6 130.9(7) . . ?
N6 C6 N1 120.2(7) . . ?
N6 C6 C5 126.8(7) . . ?
N1 C6 C5 112.9(7) . . ?
N7 C8 N9Y 112.6(7) . . ?
N7 C8 N9 112.6(7) . . ?
N7 C8 H8 123.7 . . ?
N9 C8 H8 123.7 . . ?
C2' O2' H2O 109.5 . . ?
C3' O3' H3O 109.5 . . ?
C1' O4' C4' 105.6(8) . . ?
C5' O5' P1 123.0(7) . . ?
C4 N9 C8 105.2(6) . . ?
C4 N9 C1' 124.5(7) . . ?
C8 N9 C1' 130.0(7) . . ?
O4' C1' N9 109.7(7) . . ?
O4' C1' C2' 109.9(9) . . ?
N9 C1' C2' 118.5(7) . . ?
O4' C1' H1' 106.0 . . ?
N9 C1' H1' 106.0 . . ?
C2' C1' H1' 106.0 . . ?
O2' C2' C1' 109.3(8) . . ?
O2' C2' C3' 111.4(8) . . ?
C1' C2' C3' 101.0(7) . . ?
O2' C2' H2' 111.5 . . ?
C1' C2' H2' 111.5 . . ?
C3' C2' H2' 111.5 . . ?
O3' C3' C4' 114.6(9) . . ?
O3' C3' C2' 112.0(8) . . ?
C4' C3' C2' 99.4(7) . . ?
O3' C3' H3' 110.1 . . ?
C4' C3' H3' 110.1 . . ?
C2' C3' H3' 110.1 . . ?
O4' C4' C3' 110.0(10) . . ?
O4' C4' C5' 108.3(8) . . ?
C3' C4' C5' 119.0(7) . . ?
O4' C4' H4' 106.3 . . ?
C3' C4' H4' 106.3 . . ?
C5' C4' H4' 106.3 . . ?
O5' C5' C4' 108.0(9) . . ?
O5' C5' H5'1 110.1 . . ?
C4' C5' H5'1 110.1 . . ?
O5' C5' H5'2 110.1 . . ?
C4' C5' H5'2 110.1 . . ?
H5'1 C5' H5'2 108.4 . . ?
C2'Y O2'Y H2OY 109.5 . . ?
C3'Y O3'Y H3OY 109.5 . . ?
C1'Y O4'Y C4'Y 105.1(8) . . ?
C5'Y O5'Y P1 118.9(6) . . ?
C4 N9Y C8 105.2(6) . . ?
C4 N9Y C1'Y 135.0(8) . . ?
C8 N9Y C1'Y 118.5(8) . . ?
O4'Y C1'Y N9Y 109.4(7) . . ?
O4'Y C1'Y C2'Y 108.5(9) . . ?
N9Y C1'Y C2'Y 117.2(8) . . ?
O4'Y C1'Y H1'Y 107.1 . . ?
N9Y C1'Y H1'Y 107.1 . . ?
C2'Y C1'Y H1'Y 107.1 . . ?
O2'Y C2'Y C1'Y 108.8(8) . . ?
O2'Y C2'Y C3'Y 112.3(8) . . ?
C1'Y C2'Y C3'Y 100.5(7) . . ?
O2'Y C2'Y H2'Y 111.6 . . ?
C1'Y C2'Y H2'Y 111.6 . . ?
C3'Y C2'Y H2'Y 111.6 . . ?
O3'Y C3'Y C4'Y 114.5(9) . . ?
O3'Y C3'Y C2'Y 112.2(8) . . ?
C4'Y C3'Y C2'Y 100.6(7) . . ?
O3'Y C3'Y H3'Y 109.8 . . ?
C4'Y C3'Y H3'Y 109.8 . . ?
C2'Y C3'Y H3'Y 109.8 . . ?
O4'Y C4'Y C3'Y 111.1(10) . . ?
O4'Y C4'Y C5'Y 107.7(8) . . ?
C3'Y C4'Y C5'Y 118.3(7) . . ?
O4'Y C4'Y H4'Y 106.3 . . ?
C3'Y C4'Y H4'Y 106.3 . . ?
C5'Y C4'Y H4'Y 106.3 . . ?
O5'Y C5'Y C4'Y 107.4(9) . . ?
O5'Y C5'Y H5'3 110.2 . . ?
C4'Y C5'Y H5'3 110.2 . . ?
O5'Y C5'Y H5'4 110.2 . . ?
C4'Y C5'Y H5'4 110.2 . . ?
H5'3 C5'Y H5'4 108.5 . . ?
O4W K1 O2W 107.5(9) . . ?
O4W K1 O23 127.7(8) . . ?
O2W K1 O23 120.5(6) . . ?
O23 K1 O12 85.4(3) . 1_554 ?
O23 K1 N3 101.3(3) . 1_544 ?
O12 K1 N3 147.0(4) 1_554 1_544 ?
O4W K1 O11 65.2(8) . . ?
O2W K1 O11 144.9(6) . . ?
O23 K1 O11 63.8(2) . . ?
O12 K1 O11 84.1(3) 1_554 . ?
N3 K1 O11 128.0(4) 1_544 . ?
O4W K1 P2 110.9(8) . . ?
O2W K1 P2 141.3(6) . . ?
O23 K1 P2 23.38(13) . . ?
O12 K1 P2 105.3(3) 1_554 . ?
N3 K1 P2 90.6(3) 1_544 . ?
O11 K1 P2 55.38(18) . . ?

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







O5' P1 O13 P2 162.2(5) . . . . yes
O5'Y P1 O13 P2 162.2(5) . . . . yes
O11 P1 O13 P2 43.0(6) . . . . yes
O12 P1 O13 P2 -87.6(5) . . . . yes
O21 P2 O13 P1 40.1(6) . . . . yes
O22 P2 O13 P1 166.2(5) . . . . yes
O23 P2 O13 P1 -78.7(5) . . . . yes
O11 P1 O5' C5' 52.4(11) . . . . yes
O12 P1 O5' C5' -177.8(10) . . . . yes
O13 P1 O5' C5' -64.5(10) . . . . yes
C4 N9 C1' O4' -154.5(8) . . . . yes
P1 O5' C5' C4' 151.3(6) . . . . yes
O4' C4' C5' O5' -82.6(13) . . . . yes
C3' C4' C5' O5' 43.9(14) . . . . yes
P1 O5'Y C5'Y C4'Y 150.4(6) . . . . yes
O4'Y C4'Y C5'Y O5'Y -61.4(11) . . . . yes
C3'Y C4'Y C5'Y O5'Y 65.6(12) . . . . yes
O12 P1 O11 K1 88.3(6) . . . . ?
O5'Y P1 O11 K1 -148.7(4) . . . . ?
O13 P1 O11 K1 -37.4(6) . . . . ?
O11 P1 O12 K1 -95.2(9) . . . 1_556 ?
O5'Y P1 O12 K1 137.9(8) . . . 1_556 ?
O13 P1 O12 K1 30.8(9) . . . 1_556 ?
O12 P1 O13 P2 -87.6(5) . . . . ?
O11 P1 O13 P2 43.0(6) . . . . ?
O5'Y P1 O13 P2 162.2(5) . . . . ?
O5' P1 O13 P2 162.2(5) . . . . ?
O21 P2 O13 P1 40.1(6) . . . . ?
O22 P2 O13 P1 166.2(5) . . . . ?
O23 P2 O13 P1 -78.7(5) . . . . ?
K1 P2 O13 P1 -26.2(5) . . . . ?
O21 P2 O23 K1 -27.6(4) . . . . ?
O22 P2 O23 K1 -158.3(3) . . . . ?
O13 P2 O23 K1 91.4(4) . . . . ?
C4 N3 C2 N1 -0.4(11) . . . . ?
K1 N3 C2 N1 -169.4(6) 1_566 . . . ?
C6 N1 C2 N3 0.8(12) . . . . ?
C2 N3 C4 C5 -0.2(11) . . . . ?
K1 N3 C4 C5 164.3(6) 1_566 . . . ?
C2 N3 C4 N9Y 178.5(7) . . . . ?
K1 N3 C4 N9Y -17.0(12) 1_566 . . . ?
C2 N3 C4 N9 178.5(7) . . . . ?
N9Y C4 C5 N7 1.3(8) . . . . ?
N9 C4 C5 N7 1.3(8) . . . . ?
N3 C4 C5 N7 -179.8(7) . . . . ?
N9Y C4 C5 C6 -178.5(6) . . . . ?
N9 C4 C5 C6 -178.5(6) . . . . ?
N3 C4 C5 C6 0.3(11) . . . . ?
C8 N7 C5 C4 -1.0(8) . . . . ?
C8 N7 C5 C6 178.9(7) . . . . ?
C2 N1 C6 N6 -178.6(7) . . . . ?
C2 N1 C6 C5 -0.6(10) . . . . ?
C4 C5 C6 N6 177.9(7) . . . . ?
N7 C5 C6 N6 -1.9(13) . . . . ?
C4 C5 C6 N1 0.1(9) . . . . ?
N7 C5 C6 N1 -179.7(7) . . . . ?
C5 N7 C8 N9Y 0.2(9) . . . . ?
C5 N7 C8 N9 0.2(9) . . . . ?
O12 P1 O5' C5' -177.8(10) . . . . ?
O11 P1 O5' C5' 52.4(11) . . . . ?
O13 P1 O5' C5' -64.5(10) . . . . ?
C5 C4 N9 C8 -1.1(8) . . . . ?
N3 C4 N9 C8 180.0(7) . . . . ?
C5 C4 N9 C1' 173.4(8) . . . . ?
N3 C4 N9 C1' -5.5(12) . . . . ?
N7 C8 N9 C4 0.5(9) . . . . ?
N7 C8 N9 C1' -173.5(9) . . . . ?
C4' O4' C1' N9 -120.4(10) . . . . ?
C4' O4' C1' C2' 11.5(10) . . . . ?
C4 N9 C1' O4' -154.5(8) . . . . ?
C8 N9 C1' O4' 18.5(14) . . . . ?
C4 N9 C1' C2' 78.3(12) . . . . ?
C8 N9 C1' C2' -108.7(10) . . . . ?
O4' C1' C2' O2' 87.1(11) . . . . ?
N9 C1' C2' O2' -145.8(9) . . . . ?
O4' C1' C2' C3' -30.5(8) . . . . ?
N9 C1' C2' C3' 96.6(10) . . . . ?
O2' C2' C3' O3' 41.1(12) . . . . ?
C1' C2' C3' O3' 157.1(9) . . . . ?
O2' C2' C3' C4' -80.3(10) . . . . ?
C1' C2' C3' C4' 35.7(6) . . . . ?
C1' O4' C4' C3' 14.0(10) . . . . ?
C1' O4' C4' C5' 145.5(9) . . . . ?
O3' C3' C4' O4' -151.1(10) . . . . ?
C2' C3' C4' O4' -31.6(8) . . . . ?
O3' C3' C4' C5' 83.2(12) . . . . ?
C2' C3' C4' C5' -157.2(10) . . . . ?
P1 O5' C5' C4' 151.3(6) . . . . ?
O4' C4' C5' O5' -82.6(13) . . . . ?
C3' C4' C5' O5' 43.9(14) . . . . ?
O12 P1 O5'Y C5'Y 175.3(8) . . . . ?
O11 P1 O5'Y C5'Y 45.4(9) . . . . ?
O13 P1 O5'Y C5'Y -71.5(8) . . . . ?
C5 C4 N9Y C8 -1.1(8) . . . . ?
N3 C4 N9Y C8 180.0(7) . . . . ?
C5 C4 N9Y C1'Y -167.3(10) . . . . ?
N3 C4 N9Y C1'Y 13.8(14) . . . . ?
N7 C8 N9Y C4 0.5(9) . . . . ?
N7 C8 N9Y C1'Y 169.4(7) . . . . ?
C4'Y O4'Y C1'Y N9Y -153.7(11) . . . . ?
C4'Y O4'Y C1'Y C2'Y -24.7(10) . . . . ?
C4 N9Y C1'Y O4'Y -150.6(9) . . . . ?
C8 N9Y C1'Y O4'Y 44.7(13) . . . . ?
C4 N9Y C1'Y C2'Y 85.5(14) . . . . ?
C8 N9Y C1'Y C2'Y -79.3(10) . . . . ?
O4'Y C1'Y C2'Y O2'Y 155.5(11) . . . . ?
N9Y C1'Y C2'Y O2'Y -80.1(12) . . . . ?
O4'Y C1'Y C2'Y C3'Y 37.5(8) . . . . ?
N9Y C1'Y C2'Y C3'Y 161.8(11) . . . . ?
O2'Y C2'Y C3'Y O3'Y -27.1(13) . . . . ?
C1'Y C2'Y C3'Y O3'Y 88.3(10) . . . . ?
O2'Y C2'Y C3'Y C4'Y -149.2(10) . . . . ?
C1'Y C2'Y C3'Y C4'Y -33.8(6) . . . . ?
C1'Y O4'Y C4'Y C3'Y 0.9(10) . . . . ?
C1'Y O4'Y C4'Y C5'Y 132.0(10) . . . . ?
O3'Y C3'Y C4'Y O4'Y -99.0(11) . . . . ?
C2'Y C3'Y C4'Y O4'Y 21.5(8) . . . . ?
O3'Y C3'Y C4'Y C5'Y 135.6(10) . . . . ?
C2'Y C3'Y C4'Y C5'Y -103.9(10) . . . . ?


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

O23 H23 N7 0.82 1.92 2.720(9) 164.4 1_554
O2' H2O O3' 0.82 2.28 2.767(16) 118.1 .
O2' H2O O3' 0.82 2.21 2.689(14) 117.5 2_675
O2'Y H2OY O4W 0.82 1.72 2.43(4) 143.8 2_666
O3' H3O O12 0.82 2.04 2.815(13) 158.5 2_665
O3'Y H3OY O2W 0.82 2.17 2.80(3) 133.1 1_566
N1 H1 O22 0.86 1.86 2.694(8) 163.1 3_557
N6 H61 O21 0.86 2.01 2.868(9) 171.5 3_557
N6 H62 O22 0.86 2.02 2.795(9) 150.1 1_556
C1'Y H1'Y O2W 0.98 2.23 3.16(3) 156.8 1_566
C3'Y H3'Y O12 0.98 2.65 3.587(12) 159.6 2_665
C5'Y H5'4 O1Z 0.97 2.74 3.170(19) 107.7 .
C2 H2 O21 0.93 2.36 3.262(10) 164.1 1_566
O2' H2O O3'Y 0.82 2.19 2.94(18) 151.8 2_675
O2'Y H2OY O5W 0.82 1.91 2.68(4) 158.4 2_666
C1' H1' O2W 0.98 2.30 2.87(3) 116.7 1_566

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.089

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_III
_database_code_depnum_ccdc_archive 'CCDC 2242652'
loop_
_audit_author_name
_audit_author_address
'Oskar Kaszubowski Katarzyna Slepokura'
;University of Wroclaw, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H14 K N5 O10 P2'
_chemical_formula_sum            'C10 H14 K N5 O10 P2'
_chemical_formula_weight         465.30

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'
K K 0.3868 1.0657 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   26.388(9)
_cell_length_b                   10.285(4)
_cell_length_c                   6.2377(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1692.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    320(2)
_cell_measurement_reflns_used    4774
_cell_measurement_theta_min      3.3050
_cell_measurement_theta_max      71.5620

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.192
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      320(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            10912
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.350
_diffrn_reflns_theta_max         63.987
_diffrn_reflns_theta_full        63.987
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2785
_reflns_number_gt                2113
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²+0.9336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 681 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(13)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         2785
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1800
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
K1 K 0.65927(12) 0.0525(3) 0.2065(6) 0.1081(11) Uani 1 1 d . . . . .
P1 P 0.67685(10) 0.2900(3) 0.6876(4) 0.0638(7) Uani 1 1 d . . . . .
P2 P 0.57318(9) 0.2244(2) 0.5594(3) 0.0512(6) Uani 1 1 d . . . . .
O11 O 0.6845(3) 0.2455(9) 0.9090(11) 0.092(3) Uani 1 1 d . . . . .
O12 O 0.6981(2) 0.2107(8) 0.5089(12) 0.0756(19) Uani 1 1 d . . . . .
O13 O 0.6177(2) 0.3142(6) 0.6461(10) 0.0573(16) Uani 1 1 d . . . . .
O21 O 0.5804(3) 0.0887(6) 0.6264(12) 0.0748(19) Uani 1 1 d . . . . .
O22 O 0.5254(2) 0.2916(6) 0.6282(10) 0.0601(16) Uani 1 1 d . . . . .
O23 O 0.5787(3) 0.2319(6) 0.3087(9) 0.0637(17) Uani 1 1 d . . . . .
H23 H 0.579619 0.308217 0.271152 0.096 Uiso 1 1 calc R U . . .
O2' O 0.7013(3) 0.8321(8) 1.0149(11) 0.0734(19) Uani 1 1 d . . . . .
H2O H 0.732170 0.839799 1.021899 0.110 Uiso 1 1 calc R U . . .
O3' O 0.7203(4) 0.8517(9) 0.5846(14) 0.106(3) Uani 1 1 d . . . . .
H3O H 0.745524 0.855386 0.508108 0.160 Uiso 1 1 calc R U . . .
O4' O 0.6282(2) 0.6566(8) 0.6355(9) 0.0659(18) Uani 1 1 d . . . . .
O5' O 0.6962(3) 0.4373(7) 0.6766(10) 0.0672(17) Uani 1 1 d . . . . .
N1 N 0.5208(3) 0.7599(7) 1.4918(12) 0.0530(18) Uani 1 1 d . . . . .
H1 H 0.502000 0.783077 1.597849 0.064 Uiso 1 1 calc R U . . .
N3 N 0.5742(3) 0.8355(7) 1.2118(12) 0.0559(18) Uani 1 1 d . . . . .
N6 N 0.4993(3) 0.5464(7) 1.5586(13) 0.064(2) Uani 1 1 d . . . . .
H61 H 0.481681 0.571587 1.666878 0.077 Uiso 1 1 calc R U . . .
H62 H 0.501030 0.465107 1.527232 0.077 Uiso 1 1 calc R U . . .
N7 N 0.5658(3) 0.4881(7) 1.1616(12) 0.059(2) Uani 1 1 d . . . . .
N9 N 0.6024(3) 0.6562(7) 0.9898(11) 0.0523(17) Uani 1 1 d . . . . .
C1' C 0.6331(3) 0.7267(10) 0.8314(13) 0.056(2) Uani 1 1 d . . . . .
H1' H 0.620489 0.815726 0.814075 0.067 Uiso 1 1 calc R U . . .
C2' C 0.6891(3) 0.7279(9) 0.8799(13) 0.055(2) Uani 1 1 d . . . . .
H2' H 0.697438 0.647107 0.955311 0.066 Uiso 1 1 calc R U . . .
C3' C 0.7141(4) 0.7235(12) 0.6607(15) 0.068(3) Uani 1 1 d . . . . .
H3' H 0.746862 0.678677 0.668358 0.081 Uiso 1 1 calc R U . . .
C4' C 0.6768(4) 0.6471(10) 0.5225(15) 0.061(2) Uani 1 1 d . . . . .
H4' H 0.673518 0.691853 0.384568 0.074 Uiso 1 1 calc R U . . .
C5' C 0.6899(4) 0.5104(10) 0.4800(15) 0.066(3) Uani 1 1 d . . . . .
H5'1 H 0.663382 0.470790 0.394532 0.080 Uiso 1 1 calc R U . . .
H5'2 H 0.721150 0.506825 0.398046 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5457(4) 0.8514(10) 1.3845(16) 0.060(2) Uani 1 1 d . . . . .
H2 H 0.542770 0.935879 1.436451 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5765(3) 0.7089(9) 1.1597(13) 0.051(2) Uani 1 1 d . . . . .
C5 C 0.5541(3) 0.6062(8) 1.2621(14) 0.052(2) Uani 1 1 d . . . . .
C6 C 0.5235(3) 0.6316(8) 1.4420(15) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.5943(4) 0.5264(10) 0.9980(14) 0.061(2) Uani 1 1 d . . . . .
H8 H 0.607487 0.468883 0.897419 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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



K1 O11 2.798(8) 1_554 yes
K1 O12 2.694(8) . yes
K1 O21 3.365(8) . yes
K1 O23 2.886(7) . yes
K1 O2' 2.792(8) 1_544 yes
K1 O3' 3.413(10) 2_664 yes
K1 O3' 3.525(11) 1_545 yes
K1 N3 3.165(8) 1_544 yes
P1 O5' 1.600(7) . yes
P1 O11 1.469(7) . yes
P1 O12 1.490(8) . yes
P1 O13 1.601(6) . yes
P2 O13 1.589(6) . yes
P2 O21 1.470(7) . yes
P2 O22 1.499(6) . yes
P2 O23 1.572(6) . yes
K1 O12 2.694(8) . ?
K1 O2' 2.792(8) 1_544 ?
K1 O11 2.798(8) 1_554 ?
K1 O23 2.886(7) . ?
K1 N3 3.165(8) 1_544 ?
K1 O21 3.365(8) . ?
K1 O3' 3.413(10) 2_664 ?
K1 P2 3.624(4) . ?
P1 O11 1.469(7) . ?
P1 O12 1.490(8) . ?
P1 O5' 1.600(7) . ?
P1 O13 1.601(6) . ?
P2 O21 1.470(7) . ?
P2 O22 1.499(6) . ?
P2 O23 1.572(6) . ?
P2 O13 1.589(6) . ?
O23 H23 0.8200 . ?
O2' C2' 1.401(11) . ?
O2' H2O 0.8200 . ?
O3' C3' 1.411(14) . ?
O3' H3O 0.8200 . ?
O4' C1' 1.424(10) . ?
O4' C4' 1.468(11) . ?
O5' C5' 1.447(12) . ?
N1 C2 1.329(12) . ?
N1 C6 1.358(11) . ?
N1 H1 0.8600 . ?
N3 C2 1.325(11) . ?
N3 C4 1.343(12) . ?
N6 C6 1.305(11) . ?
N6 H61 0.8600 . ?
N6 H62 0.8600 . ?
N7 C8 1.326(11) . ?
N7 C5 1.401(11) . ?
N9 C8 1.353(12) . ?
N9 C4 1.372(11) . ?
N9 C1' 1.470(11) . ?
C1' C2' 1.509(12) . ?
C1' H1' 0.9800 . ?
C2' C3' 1.519(12) . ?
C2' H2' 0.9800 . ?
C3' C4' 1.526(13) . ?
C3' H3' 0.9800 . ?
C4' C5' 1.472(14) . ?
C4' H4' 0.9800 . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C2 H2 0.9300 . ?
C4 C5 1.370(13) . ?
C5 C6 1.407(13) . ?
C8 H8 0.9300 . ?

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



O5' P1 O11 107.0(4) . . yes
O5' P1 O12 111.5(4) . . yes
O5' P1 O13 99.0(4) . . yes
O11 P1 O12 118.8(5) . . yes
O11 P1 O13 109.5(4) . . yes
O12 P1 O13 109.3(4) . . yes
O13 P2 O21 111.0(4) . . yes
O13 P2 O22 104.8(3) . . yes
O13 P2 O23 104.0(4) . . yes
O21 P2 O22 117.8(4) . . yes
O21 P2 O23 108.5(4) . . yes
O22 P2 O23 109.9(4) . . yes
O12 K1 O2' 129.7(2) . 1_544 ?
O12 K1 O11 86.9(2) . 1_554 ?
O2' K1 O11 101.4(3) 1_544 1_554 ?
O12 K1 O23 74.9(2) . . ?
O2' K1 O23 155.0(2) 1_544 . ?
O11 K1 O23 82.4(2) 1_554 . ?
O12 K1 N3 133.5(2) . 1_544 ?
O2' K1 N3 73.4(2) 1_544 1_544 ?
O11 K1 N3 132.5(2) 1_554 1_544 ?
O23 K1 N3 85.7(2) . 1_544 ?
O12 K1 O21 67.9(2) . . ?
O2' K1 O21 132.0(2) 1_544 . ?
O11 K1 O21 125.8(2) 1_554 . ?
O23 K1 O21 45.73(18) . . ?
N3 K1 O21 68.39(19) 1_544 . ?
O12 K1 O3' 68.1(2) . 2_664 ?
O2' K1 O3' 76.7(2) 1_544 2_664 ?
O11 K1 O3' 55.0(2) 1_554 2_664 ?
O23 K1 O3' 123.4(2) . 2_664 ?
N3 K1 O3' 150.0(2) 1_544 2_664 ?
O21 K1 O3' 135.8(2) . 2_664 ?
O12 K1 P2 61.20(15) . . ?
O2' K1 P2 154.84(19) 1_544 . ?
O11 K1 P2 101.9(2) 1_554 . ?
O23 K1 P2 24.79(12) . . ?
N3 K1 P2 83.87(16) 1_544 . ?
O21 K1 P2 23.91(12) . . ?
O3' K1 P2 125.31(19) 2_664 . ?
O11 P1 O12 118.8(5) . . ?
O11 P1 O5' 107.0(4) . . ?
O12 P1 O5' 111.5(4) . . ?
O11 P1 O13 109.5(4) . . ?
O12 P1 O13 109.3(4) . . ?
O5' P1 O13 99.0(4) . . ?
O21 P2 O22 117.8(4) . . ?
O21 P2 O23 108.5(4) . . ?
O22 P2 O23 109.9(4) . . ?
O21 P2 O13 111.0(4) . . ?
O22 P2 O13 104.8(3) . . ?
O23 P2 O13 104.0(4) . . ?
O21 P2 K1 68.1(3) . . ?
O22 P2 K1 157.7(3) . . ?
O23 P2 K1 50.3(3) . . ?
O13 P2 K1 91.5(2) . . ?
P1 O11 K1 144.3(5) . 1_556 ?
P1 O12 K1 135.3(4) . . ?
P2 O13 P1 133.3(4) . . ?
P2 O21 K1 88.0(3) . . ?
P2 O23 K1 104.9(4) . . ?
P2 O23 H23 109.5 . . ?
K1 O23 H23 121.8 . . ?
C2' O2' K1 142.0(6) . 1_566 ?
C2' O2' H2O 109.5 . . ?
K1 O2' H2O 107.1 1_566 . ?
C3' O3' K1 107.6(7) . 2_665 ?
C3' O3' H3O 109.5 . . ?
K1 O3' H3O 50.2 2_665 . ?
C1' O4' C4' 111.5(7) . . ?
C5' O5' P1 119.4(6) . . ?
C2 N1 C6 123.2(8) . . ?
C2 N1 H1 118.4 . . ?
C6 N1 H1 118.4 . . ?
C2 N3 C4 110.0(8) . . ?
C2 N3 K1 108.9(6) . 1_566 ?
C4 N3 K1 130.4(6) . 1_566 ?
C6 N6 H61 120.0 . . ?
C6 N6 H62 120.0 . . ?
H61 N6 H62 120.0 . . ?
C8 N7 C5 102.3(7) . . ?
C8 N9 C4 106.4(7) . . ?
C8 N9 C1' 126.8(7) . . ?
C4 N9 C1' 126.8(7) . . ?
O4' C1' N9 106.0(7) . . ?
O4' C1' C2' 105.4(7) . . ?
N9 C1' C2' 114.2(7) . . ?
O4' C1' H1' 110.3 . . ?
N9 C1' H1' 110.3 . . ?
C2' C1' H1' 110.3 . . ?
O2' C2' C1' 110.6(7) . . ?
O2' C2' C3' 117.7(8) . . ?
C1' C2' C3' 104.2(7) . . ?
O2' C2' H2' 108.0 . . ?
C1' C2' H2' 108.0 . . ?
C3' C2' H2' 108.0 . . ?
O3' C3' C2' 108.9(9) . . ?
O3' C3' C4' 111.4(9) . . ?
C2' C3' C4' 104.1(7) . . ?
O3' C3' H3' 110.7 . . ?
C2' C3' H3' 110.7 . . ?
C4' C3' H3' 110.7 . . ?
O4' C4' C5' 110.9(8) . . ?
O4' C4' C3' 105.0(7) . . ?
C5' C4' C3' 116.2(9) . . ?
O4' C4' H4' 108.2 . . ?
C5' C4' H4' 108.2 . . ?
C3' C4' H4' 108.2 . . ?
O5' C5' C4' 111.7(8) . . ?
O5' C5' H5'1 109.3 . . ?
C4' C5' H5'1 109.3 . . ?
O5' C5' H5'2 109.3 . . ?
C4' C5' H5'2 109.3 . . ?
H5'1 C5' H5'2 107.9 . . ?
N3 C2 N1 127.1(9) . . ?
N3 C2 H2 116.5 . . ?
N1 C2 H2 116.5 . . ?
N3 C4 C5 127.9(8) . . ?
N3 C4 N9 126.4(8) . . ?
C5 C4 N9 105.7(8) . . ?
C4 C5 N7 111.3(7) . . ?
C4 C5 C6 118.5(8) . . ?
N7 C5 C6 130.2(8) . . ?
N6 C6 N1 119.9(8) . . ?
N6 C6 C5 126.9(8) . . ?
N1 C6 C5 113.2(8) . . ?
N7 C8 N9 114.3(8) . . ?
N7 C8 H8 122.9 . . ?
N9 C8 H8 122.9 . . ?

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






O5' P1 O13 P2 157.3(6) . . . . yes
O11 P1 O13 P2 -91.0(7) . . . . yes
O12 P1 O13 P2 40.7(7) . . . . yes
O21 P2 O13 P1 33.6(7) . . . . yes
O22 P2 O13 P1 161.8(5) . . . . yes
O23 P2 O13 P1 -82.9(6) . . . . yes
O12 P1 O5' C5' 53.1(8) . . . . yes
O11 P1 O5' C5' -175.5(8) . . . . yes
O13 P1 O5' C5' -61.9(8) . . . . yes
C4 N9 C1' O4' -147.8(8) . . . . yes
P1 O5' C5' C4' 142.3(7) . . . . yes
O4' C4' C5' O5' -62.3(11) . . . . yes
C3' C4' C5' O5' 57.4(11) . . . . yes
O12 P1 O11 K1 -67.7(10) . . . 1_556 ?
O5' P1 O11 K1 165.1(8) . . . 1_556 ?
O13 P1 O11 K1 58.7(10) . . . 1_556 ?
O11 P1 O12 K1 107.0(7) . . . . ?
O5' P1 O12 K1 -128.0(6) . . . . ?
O13 P1 O12 K1 -19.6(8) . . . . ?
O21 P2 O13 P1 33.6(7) . . . . ?
O22 P2 O13 P1 161.8(5) . . . . ?
O23 P2 O13 P1 -82.9(6) . . . . ?
K1 P2 O13 P1 -33.5(6) . . . . ?
O11 P1 O13 P2 -91.0(7) . . . . ?
O12 P1 O13 P2 40.7(7) . . . . ?
O5' P1 O13 P2 157.3(6) . . . . ?
O22 P2 O21 K1 156.3(3) . . . . ?
O23 P2 O21 K1 30.8(4) . . . . ?
O13 P2 O21 K1 -82.9(3) . . . . ?
O21 P2 O23 K1 -38.1(4) . . . . ?
O22 P2 O23 K1 -168.1(3) . . . . ?
O13 P2 O23 K1 80.1(3) . . . . ?
O11 P1 O5' C5' -175.5(8) . . . . ?
O12 P1 O5' C5' 53.1(8) . . . . ?
O13 P1 O5' C5' -61.9(8) . . . . ?
C4' O4' C1' N9 -138.6(8) . . . . ?
C4' O4' C1' C2' -17.2(10) . . . . ?
C8 N9 C1' O4' 32.7(12) . . . . ?
C4 N9 C1' O4' -147.8(8) . . . . ?
C8 N9 C1' C2' -82.9(11) . . . . ?
C4 N9 C1' C2' 96.5(10) . . . . ?
K1 O2' C2' C1' -6.2(13) 1_566 . . . ?
K1 O2' C2' C3' 113.4(10) 1_566 . . . ?
O4' C1' C2' O2' 157.0(8) . . . . ?
N9 C1' C2' O2' -87.0(9) . . . . ?
O4' C1' C2' C3' 29.6(10) . . . . ?
N9 C1' C2' C3' 145.6(8) . . . . ?
K1 O3' C3' C2' 96.2(7) 2_665 . . . ?
K1 O3' C3' C4' -149.5(6) 2_665 . . . ?
O2' C2' C3' O3' -34.5(12) . . . . ?
C1' C2' C3' O3' 88.4(10) . . . . ?
O2' C2' C3' C4' -153.5(8) . . . . ?
C1' C2' C3' C4' -30.6(11) . . . . ?
C1' O4' C4' C5' 124.0(9) . . . . ?
C1' O4' C4' C3' -2.3(11) . . . . ?
O3' C3' C4' O4' -96.7(9) . . . . ?
C2' C3' C4' O4' 20.6(11) . . . . ?
O3' C3' C4' C5' 140.4(9) . . . . ?
C2' C3' C4' C5' -102.3(10) . . . . ?
P1 O5' C5' C4' 142.3(7) . . . . ?
O4' C4' C5' O5' -62.3(11) . . . . ?
C3' C4' C5' O5' 57.4(11) . . . . ?
C4 N3 C2 N1 -2.3(13) . . . . ?
K1 N3 C2 N1 -151.0(8) 1_566 . . . ?
C6 N1 C2 N3 3.5(15) . . . . ?
C2 N3 C4 C5 -0.2(13) . . . . ?
K1 N3 C4 C5 139.6(8) 1_566 . . . ?
C2 N3 C4 N9 179.7(8) . . . . ?
K1 N3 C4 N9 -40.6(12) 1_566 . . . ?
C8 N9 C4 N3 -179.8(9) . . . . ?
C1' N9 C4 N3 0.7(14) . . . . ?
C8 N9 C4 C5 0.1(10) . . . . ?
C1' N9 C4 C5 -179.5(8) . . . . ?
N3 C4 C5 N7 -179.2(9) . . . . ?
N9 C4 C5 N7 0.9(10) . . . . ?
N3 C4 C5 C6 1.5(14) . . . . ?
N9 C4 C5 C6 -178.4(8) . . . . ?
C8 N7 C5 C4 -1.5(10) . . . . ?
C8 N7 C5 C6 177.7(10) . . . . ?
C2 N1 C6 N6 177.7(9) . . . . ?
C2 N1 C6 C5 -1.8(12) . . . . ?
C4 C5 C6 N6 -180.0(9) . . . . ?
N7 C5 C6 N6 0.9(16) . . . . ?
C4 C5 C6 N1 -0.5(12) . . . . ?
N7 C5 C6 N1 -179.6(9) . . . . ?
C5 N7 C8 N9 1.6(11) . . . . ?
C4 N9 C8 N7 -1.1(11) . . . . ?
C1' N9 C8 N7 178.4(8) . . . . ?

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
O23 H23 N7 0.82 2.01 2.811(11) 167.3 1_554
O2' H2O O12 0.82 1.91 2.692(10) 158.0 2_665
O3' H3O O11 0.82 2.21 2.918(13) 145.1 2_664
N1 H1 O22 0.86 1.86 2.686(9) 160.9 3_657
N6 H61 O21 0.86 2.09 2.912(10) 158.9 3_657
N6 H61 O22 0.86 2.61 3.257(9) 133.3 3_657
N6 H62 O22 0.86 2.00 2.744(10) 144.4 1_556
C3' H3' O11 0.98 2.55 3.119(12) 116.9 2_664
C5' H5'2 O5' 0.97 2.65 3.592(12) 165.3 2_664
C2 H2 O21 0.93 2.21 3.012(12) 144.6 1_566
C8 H8 O13 0.93 2.25 3.156(11) 164.7 .

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IVb
_database_code_depnum_ccdc_archive 'CCDC 2242654'
loop_
_audit_author_name
_audit_author_address
'Oskar Kaszubowski Katarzyna Slepokura'
;University of Wroclaw, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H5 O2, K, C20 H28 N10 O20 P4, 4.25(H2 O)'
_chemical_formula_sum            'C20 H41.50 K N10 O26.25 P4'
_chemical_formula_weight         1005.11

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   25.939(4)
_cell_length_b                   11.003(2)
_cell_length_c                   13.505(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3854.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26714
_cell_measurement_theta_min      1.7020
_cell_measurement_theta_max      44.2530

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             2082
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    0.415
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            37989
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9551
_reflns_number_gt                8694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+0.8918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3545 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.038(19)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9551
_refine_ls_number_parameters     613
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
K1 K 0.63527(9) 0.13439(13) -0.0438(2) 0.0312(4) Uani 0.744(7) 1 d . . P A 1
K1X K 0.6476(3) 0.1293(6) -0.0643(4) 0.0321(14) Uiso 0.256(7) 1 d . . P A 2
P1A P 0.66111(3) 0.40748(7) 0.20564(5) 0.01081(14) Uani 1 1 d . . . . .
O11A O 0.68656(8) 0.3600(2) 0.11500(16) 0.0168(4) Uani 1 1 d . . . . .
O12A O 0.66862(8) 0.34090(19) 0.30091(16) 0.0182(4) Uani 1 1 d . . . . .
O13A O 0.60048(7) 0.42379(18) 0.18592(15) 0.0130(4) Uani 1 1 d . . . . .
P2A P 0.55862(3) 0.33307(6) 0.13692(5) 0.01130(14) Uani 1 1 d . . . . .
O21A O 0.56945(8) 0.2046(2) 0.16384(16) 0.0180(4) Uani 1 1 d . . . . .
O22A O 0.50805(7) 0.38633(19) 0.17001(15) 0.0149(4) Uani 1 1 d . . . . .
O23A O 0.56603(8) 0.34967(19) 0.02198(15) 0.0149(4) Uani 1 1 d . . . . .
H23A H 0.5600(13) 0.423(3) 0.006(2) 0.006(8) Uiso 1 1 d . . . . .
O2'A O 0.68756(9) 0.9971(2) 0.2909(2) 0.0306(6) Uani 1 1 d . . . . .
H2OA H 0.670961 1.053052 0.318734 0.046 Uiso 1 1 calc R U . . .
O3'A O 0.75644(8) 0.8263(2) 0.25559(17) 0.0183(4) Uani 1 1 d . . . . .
H3OA H 0.778610 0.774145 0.271412 0.027 Uiso 1 1 calc R U . . .
O4'A O 0.62096(7) 0.77277(19) 0.23058(15) 0.0136(4) Uani 1 1 d . . . . .
O5'A O 0.67639(8) 0.54437(18) 0.22859(15) 0.0142(4) Uani 1 1 d . . . . .
N1A N 0.52486(9) 0.8699(2) 0.64194(19) 0.0120(4) Uani 1 1 d . . . . .
H1A H 0.5139(12) 0.886(3) 0.697(3) 0.007(8) Uiso 1 1 d . . . . .
N3A N 0.57401(9) 0.9405(2) 0.50622(18) 0.0132(5) Uani 1 1 d . . . . .
N6A N 0.49747(9) 0.6712(2) 0.66825(19) 0.0148(5) Uani 1 1 d . . . . .
H61A H 0.480709 0.695436 0.721347 0.018 Uiso 1 1 calc R U . . .
H62A H 0.496726 0.594138 0.650778 0.018 Uiso 1 1 calc R U . . .
N7A N 0.55948(9) 0.6189(2) 0.47512(18) 0.0129(5) Uani 1 1 d . . . . .
N9A N 0.59660(8) 0.7746(2) 0.39573(18) 0.0120(5) Uani 1 1 d . . . . .
C1'A C 0.62073(10) 0.8469(3) 0.3160(2) 0.0146(6) Uani 1 1 d . . . . .
H1'A H 0.599522 0.921107 0.303164 0.018 Uiso 1 1 calc R U . . .
C2'A C 0.67648(11) 0.8844(3) 0.3382(2) 0.0175(6) Uani 1 1 d . . . . .
H2'A H 0.683930 0.886547 0.410824 0.021 Uiso 1 1 calc R U . . .
C3'A C 0.70746(10) 0.7859(3) 0.2843(2) 0.0135(5) Uani 1 1 d . . . . .
H3'A H 0.710592 0.711968 0.327034 0.016 Uiso 1 1 calc R U . . .
C4'A C 0.67321(10) 0.7588(3) 0.1949(2) 0.0127(5) Uani 1 1 d . . . . .
H4'A H 0.679876 0.821092 0.142586 0.015 Uiso 1 1 calc R U . . .
C5'A C 0.67916(11) 0.6337(3) 0.1502(2) 0.0135(5) Uani 1 1 d . . . . .
H5'1 H 0.651403 0.618964 0.101283 0.016 Uiso 1 1 calc R U . . .
H5'2 H 0.712730 0.627416 0.115663 0.016 Uiso 1 1 calc R U . . .
C2A C 0.54891(10) 0.9578(3) 0.5890(2) 0.0137(5) Uani 1 1 d . . . . .
H2A H 0.547411 1.038471 0.613987 0.016 Uiso 1 1 calc R U . . .
C4A C 0.57403(10) 0.8225(3) 0.4787(2) 0.0116(5) Uani 1 1 d . . . . .
C5A C 0.55134(10) 0.7256(2) 0.5274(2) 0.0113(5) Uani 1 1 d . . . . .
C6A C 0.52362(10) 0.7500(3) 0.6150(2) 0.0122(5) Uani 1 1 d . . . . .
C8A C 0.58652(11) 0.6527(3) 0.3970(2) 0.0137(5) Uani 1 1 d . . . . .
H8A H 0.597763 0.598032 0.346940 0.016 Uiso 1 1 calc R U . . .
P1B P 0.66327(3) 0.41289(6) -0.29507(5) 0.01059(14) Uani 1 1 d . . . . .
O11B O 0.68334(8) 0.35670(19) -0.38770(16) 0.0154(4) Uani 1 1 d . . . . .
O12B O 0.67342(8) 0.34773(18) -0.20009(16) 0.0153(4) Uani 1 1 d . . . . .
O13B O 0.60261(7) 0.43796(18) -0.30630(15) 0.0126(4) Uani 1 1 d . . . . .
P2B P 0.55738(3) 0.36103(6) -0.36031(5) 0.00927(14) Uani 1 1 d . . . . .
O21B O 0.56294(8) 0.22959(18) -0.33782(15) 0.0140(4) Uani 1 1 d . . . . .
O22B O 0.50899(7) 0.42173(18) -0.32417(15) 0.0128(4) Uani 1 1 d . . . . .
O23B O 0.56557(8) 0.3822(2) -0.47367(15) 0.0147(4) Uani 1 1 d . . . . .
H23B H 0.5602(15) 0.449(4) -0.491(3) 0.018(10) Uiso 1 1 d . . . . .
O2'B O 0.69074(8) 0.9053(2) -0.08250(17) 0.0226(5) Uani 1 1 d . . . . .
H2OB H 0.716285 0.888793 -0.046710 0.034 Uiso 1 1 calc R U . . .
O3'B O 0.71416(8) 0.93457(19) -0.28128(17) 0.0205(5) Uani 1 1 d . . . . .
H3OB H 0.736919 0.968550 -0.246766 0.031 Uiso 1 1 calc R U . . .
O4'B O 0.61864(7) 0.74913(19) -0.26494(15) 0.0131(4) Uani 1 1 d . . . . .
O5'B O 0.68393(8) 0.54717(18) -0.27961(16) 0.0145(4) Uani 1 1 d . . . . .
N1B N 0.51905(9) 0.8398(2) 0.1431(2) 0.0134(5) Uani 1 1 d . . . . .
H1B H 0.5103(15) 0.861(4) 0.200(3) 0.022(10) Uiso 1 1 d . . . . .
N3B N 0.56909(9) 0.9114(2) 0.00858(19) 0.0147(5) Uani 1 1 d . . . . .
N6B N 0.49339(9) 0.6399(2) 0.17035(19) 0.0172(5) Uani 1 1 d . . . . .
H61B H 0.477217 0.663255 0.224390 0.021 Uiso 1 1 calc R U . . .
H62B H 0.492951 0.562955 0.152649 0.021 Uiso 1 1 calc R U . . .
N7B N 0.55432(9) 0.5890(2) -0.02323(18) 0.0133(5) Uani 1 1 d . . . . .
N9B N 0.59149(9) 0.7449(2) -0.10255(18) 0.0118(5) Uani 1 1 d . . . . .
C1'B C 0.62348(10) 0.8103(3) -0.1737(2) 0.0124(5) Uani 1 1 d . . . . .
H1'B H 0.611439 0.896243 -0.180150 0.015 Uiso 1 1 calc R U . . .
C2'B C 0.68061(10) 0.8069(3) -0.1464(2) 0.0154(6) Uani 1 1 d . . . . .
H2'B H 0.689120 0.728472 -0.112760 0.018 Uiso 1 1 calc R U . . .
C3'B C 0.70700(11) 0.8130(3) -0.2478(2) 0.0135(5) Uani 1 1 d . . . . .
H3'B H 0.740067 0.766291 -0.248405 0.016 Uiso 1 1 calc R U . . .
C4'B C 0.66694(10) 0.7569(3) -0.3179(2) 0.0117(5) Uani 1 1 d . . . . .
H4'B H 0.662006 0.814186 -0.374600 0.014 Uiso 1 1 calc R U . . .
C5'B C 0.67854(10) 0.6333(3) -0.3601(2) 0.0138(5) Uani 1 1 d . . . . .
H5'3 H 0.650241 0.607540 -0.404580 0.017 Uiso 1 1 calc R U . . .
H5'4 H 0.710826 0.636326 -0.399098 0.017 Uiso 1 1 calc R U . . .
C2B C 0.54378(11) 0.9278(3) 0.0913(2) 0.0154(6) Uani 1 1 d . . . . .
H2B H 0.542617 1.008009 0.117185 0.018 Uiso 1 1 calc R U . . .
C4B C 0.56858(10) 0.7929(3) -0.0202(2) 0.0117(5) Uani 1 1 d . . . . .
C5B C 0.54545(10) 0.6958(3) 0.0281(2) 0.0126(5) Uani 1 1 d . . . . .
C6B C 0.51821(10) 0.7201(3) 0.1160(2) 0.0127(5) Uani 1 1 d . . . . .
C8B C 0.58217(10) 0.6226(3) -0.1003(2) 0.0132(5) Uani 1 1 d . . . . .
H8B H 0.594448 0.567625 -0.149092 0.016 Uiso 1 1 calc R U . . .
O1W O 0.63904(10) 0.1478(2) -0.5788(2) 0.0294(6) Uani 1 1 d DG . . . .
H1W H 0.633852 0.216571 -0.603747 0.044 Uiso 1 1 d DG U . . .
H2W H 0.611077 0.122129 -0.555669 0.044 Uiso 1 1 d DG U . . .
O2W O 0.6255(3) 0.0798(8) -0.2356(7) 0.0277(15) Uani 0.744(7) 1 d D . P A 1
H3W H 0.654134 0.054888 -0.256462 0.042 Uiso 0.744(7) 1 d DR U P A 1
H4W H 0.615039 0.134258 -0.274385 0.042 Uiso 0.744(7) 1 d DR U P A 1
O2X O 0.6310(10) 0.068(3) -0.2540(18) 0.020(4) Uiso 0.256(7) 1 d D . P A 2
H3X H 0.656861 0.030879 -0.275849 0.030 Uiso 0.256(7) 1 d DR U P A 2
H4X H 0.616197 0.102004 -0.301958 0.030 Uiso 0.256(7) 1 d DR U P A 2
O3W O 0.6501(4) 0.0675(9) 0.1303(7) 0.027(3) Uani 0.256(7) 1 d D . P A 2
H5W H 0.621334 0.090119 0.152355 0.041 Uiso 0.256(7) 1 d DR U P A 2
H6W H 0.671980 0.075823 0.175621 0.041 Uiso 0.256(7) 1 d DR U P A 2
O4W O 0.7311(2) 0.1507(5) 0.0312(4) 0.0313(11) Uani 0.744(7) 1 d D . P A 1
H7W H 0.745996 0.092592 0.059731 0.047 Uiso 0.744(7) 1 d DR U P A 1
H8W H 0.725213 0.204762 0.073650 0.047 Uiso 0.744(7) 1 d DR U P A 1
O4X O 0.7437(6) 0.1704(16) 0.0190(13) 0.023(4) Uiso 0.256(7) 1 d D . P A 2
H7X H 0.750086 0.098288 0.035311 0.035 Uiso 0.256(7) 1 d DR U P A 2
H8X H 0.745687 0.213801 0.070085 0.035 Uiso 0.256(7) 1 d DR U P A 2
O5W O 0.72769(9) 0.1157(3) -0.46240(19) 0.0279(5) Uani 1 1 d DG . . . .
H9W H 0.699923 0.138474 -0.488512 0.042 Uiso 1 1 d DG U . . .
H10W H 0.729422 0.146171 -0.405481 0.042 Uiso 1 1 d DG U . . .
O1Z O 0.70700(10) 0.4847(2) -0.05030(17) 0.0239(5) Uani 1 1 d DG . . . .
H1Z H 0.698025 0.444567 -0.000248 0.036 Uiso 1 1 d DG U . . .
H2Z H 0.693722 0.452027 -0.100409 0.036 Uiso 1 1 d DG U . . .
H12Z H 0.762(2) 0.524(5) -0.059(4) 0.069(18) Uiso 1 1 d . . . . .
O2Z O 0.79975(10) 0.5419(2) -0.05076(18) 0.0248(5) Uani 1 1 d DG . . . .
H3Z H 0.806525 0.581157 0.000931 0.037 Uiso 1 1 d DG U . . .
H4Z H 0.811678 0.580389 -0.099302 0.037 Uiso 1 1 d DG U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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





K1 O2W 2.671(9) . yes
K1 O4W 2.691(5) . yes
K1 O2'B 2.949(3) 1_545 yes
K1 O11A 3.540(3) . yes
K1 O12B 3.308(3) . yes
K1 O21A 3.373(4) . yes
K1 O23A 3.103(3) . yes
K1 N3B 3.077(3) 1_545 yes
K1 N6A 3.852(3) 3_645 yes
K1X O3W 2.716(11) . yes
K1X O2X 2.683(25) . yes
K1X O4X 2.770(17) . yes
K1X O2'B 2.718(7) 1_545 yes
K1X O11A 3.650(6) . yes
K1X O12B 3.096(6) . yes
K1X O23A 3.423(7) . yes
K1X N3B 3.297(6) 1_545 yes
P1A O5'A 1.588(2) . yes
P1A O11A 1.486(2) . yes
P1A O12A 1.493(2) . yes
P1A O13A 1.605(2) . yes
P2A O13A 1.617(2) . yes
P2A O21A 1.486(2) . yes
P2A O22A 1.505(2) . yes
P2A O23A 1.575(2) . yes
P1B O5'B 1.585(2) . yes
P1B O11B 1.490(2) . yes
P1B O12B 1.493(2) . yes
P1B O13B 1.6047(19) . yes
P2B O13B 1.620(2) . yes
P2B O21B 1.485(2) . yes
P2B O22B 1.503(2) . yes
P2B O23B 1.563(2) . yes
K1 O2W 2.671(9) . ?
K1 O4W 2.691(5) . ?
K1 O2'B 2.949(3) 1_545 ?
K1 N3B 3.077(3) 1_545 ?
K1 O23A 3.103(3) . ?
K1 O12B 3.308(3) . ?
K1 O21A 3.373(4) . ?
K1 P2A 3.833(3) . ?
K1 H3W 3.0415 . ?
K1 H8W 2.9257 . ?
K1X O2X 2.68(3) . ?
K1X O3W 2.716(11) . ?
K1X O2'B 2.718(7) 1_545 ?
K1X O4X 2.770(17) . ?
K1X O12B 3.096(6) . ?
K1X N3B 3.297(6) 1_545 ?
K1X O23A 3.423(7) . ?
K1X H3X 3.0644 . ?
K1X H5W 3.0357 . ?
K1X H7X 2.9981 . ?
P1A O11A 1.486(2) . ?
P1A O12A 1.493(2) . ?
P1A O5'A 1.588(2) . ?
P1A O13A 1.6050(19) . ?
O13A P2A 1.617(2) . ?
P2A O21A 1.486(2) . ?
P2A O22A 1.505(2) . ?
P2A O23A 1.575(2) . ?
O23A H23A 0.85(4) . ?
O2'A C2'A 1.425(4) . ?
O2'A H2OA 0.8400 . ?
O3'A C3'A 1.401(3) . ?
O3'A H3OA 0.8400 . ?
O4'A C1'A 1.412(3) . ?
O4'A C4'A 1.447(3) . ?
O5'A C5'A 1.446(3) . ?
N1A C2A 1.355(4) . ?
N1A C6A 1.369(4) . ?
N1A H1A 0.81(4) . ?
N3A C2A 1.307(4) . ?
N3A C4A 1.351(4) . ?
N6A C6A 1.316(4) . ?
N6A H61A 0.8800 . ?
N6A H62A 0.8800 . ?
N7A C8A 1.321(4) . ?
N7A C5A 1.385(3) . ?
N9A C8A 1.367(4) . ?
N9A C4A 1.369(4) . ?
N9A C1'A 1.478(4) . ?
C1'A C2'A 1.533(4) . ?
C1'A H1'A 1.0000 . ?
C2'A C3'A 1.533(4) . ?
C2'A H2'A 1.0000 . ?
C3'A C4'A 1.528(4) . ?
C3'A H3'A 1.0000 . ?
C4'A C5'A 1.511(4) . ?
C4'A H4'A 1.0000 . ?
C5'A H5'1 0.9900 . ?
C5'A H5'2 0.9900 . ?
C2A H2A 0.9500 . ?
C4A C5A 1.384(4) . ?
C5A C6A 1.411(4) . ?
C8A H8A 0.9500 . ?
P1B O11B 1.490(2) . ?
P1B O12B 1.493(2) . ?
P1B O5'B 1.585(2) . ?
P1B O13B 1.6047(19) . ?
O13B P2B 1.620(2) . ?
P2B O21B 1.485(2) . ?
P2B O22B 1.503(2) . ?
P2B O23B 1.563(2) . ?
O23B H23B 0.78(4) . ?
O2'B C2'B 1.409(4) . ?
O2'B H2OB 0.8400 . ?
O3'B C3'B 1.424(3) . ?
O3'B H3OB 0.8400 . ?
O4'B C1'B 1.410(3) . ?
O4'B C4'B 1.445(3) . ?
O5'B C5'B 1.449(4) . ?
N1B C2B 1.356(4) . ?
N1B C6B 1.367(4) . ?
N1B H1B 0.84(4) . ?
N3B C2B 1.308(4) . ?
N3B C4B 1.361(4) . ?
N6B C6B 1.316(4) . ?
N6B H61B 0.8800 . ?
N6B H62B 0.8800 . ?
N7B C8B 1.320(4) . ?
N7B C5B 1.383(4) . ?
N9B C8B 1.367(4) . ?
N9B C4B 1.367(4) . ?
N9B C1'B 1.459(4) . ?
C1'B C2'B 1.528(4) . ?
C1'B H1'B 1.0000 . ?
C2'B C3'B 1.533(4) . ?
C2'B H2'B 1.0000 . ?
C3'B C4'B 1.536(4) . ?
C3'B H3'B 1.0000 . ?
C4'B C5'B 1.505(4) . ?
C4'B H4'B 1.0000 . ?
C5'B H5'3 0.9900 . ?
C5'B H5'4 0.9900 . ?
C2B H2B 0.9500 . ?
C4B C5B 1.388(4) . ?
C5B C6B 1.408(4) . ?
C8B H8B 0.9500 . ?
O1W H1W 0.8391 . ?
O1W H2W 0.8386 . ?
O2W H3W 0.8402 . ?
O2W H4W 0.8405 . ?
O2X H3X 0.8402 . ?
O2X H4X 0.8401 . ?
O3W H5W 0.8402 . ?
O3W H6W 0.8400 . ?
O4W H7W 0.8402 . ?
O4W H8W 0.8404 . ?
O4X H7X 0.8401 . ?
O4X H8X 0.8402 . ?
O5W H9W 0.8403 . ?
O5W H10W 0.8399 . ?
O1Z H1Z 0.8400 . ?
O1Z H2Z 0.8400 . ?
O2Z H12Z 1.01(6) . ?
O2Z H3Z 0.8398 . ?
O2Z H4Z 0.8398 . ?

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







O5'A P1A O11A 112.56(12) . . yes
O5'A P1A O12A 105.34(12) . . yes
O5'A P1A O13A 99.84(11) . . yes
O11A P1A O12A 118.64(13) . . yes
O11A P1A O13A 109.75(12) . . yes
O12A P1A O13A 109.00(12) . . yes
O13A P2A O21A 111.11(12) . . yes
O13A P2A O22A 102.92(11) . . yes
O13A P2A O23A 104.47(11) . . yes
O21A P2A O22A 117.55(12) . . yes
O21A P2A O23A 109.17(13) . . yes
O22A P2A O23A 110.73(12) . . yes
P1A O13A P2A 131.07(13) . . yes
O5'B P1B O11B 112.29(12) . . yes
O5'B P1B O12B 105.95(12) . . yes
O5'B P1B O13B 100.58(11) . . yes
O11B P1B O12B 117.43(12) . . yes
O11B P1B O13B 109.55(12) . . yes
O12B P1B O13B 109.68(12) . . yes
O13B P2B O21B 110.27(11) . . yes
O13B P2B O22B 103.08(11) . . yes
O13B P2B O23B 105.33(11) . . yes
O21B P2B O22B 116.58(12) . . yes
O21B P2B O23B 109.43(12) . . yes
O22B P2B O23B 111.41(12) . . yes
P1B O13B P2B 131.52(13) . . yes
O2W K1 O4W 117.9(2) . . ?
O2W K1 O2'B 71.48(18) . 1_545 ?
O4W K1 O2'B 70.90(13) . 1_545 ?
O2W K1 N3B 89.48(19) . 1_545 ?
O4W K1 N3B 118.82(14) . 1_545 ?
O2'B K1 N3B 68.37(7) 1_545 1_545 ?
O2W K1 O23A 113.24(18) . . ?
O4W K1 O23A 112.09(13) . . ?
O2'B K1 O23A 170.31(12) 1_545 . ?
N3B K1 O23A 102.71(10) 1_545 . ?
O2W K1 O12B 64.49(19) . . ?
O4W K1 O12B 85.21(14) . . ?
O2'B K1 O12B 110.34(11) 1_545 . ?
N3B K1 O12B 151.58(8) 1_545 . ?
O23A K1 O12B 79.29(6) . . ?
O2W K1 O21A 144.08(18) . . ?
O4W K1 O21A 98.01(14) . . ?
O2'B K1 O21A 126.16(10) 1_545 . ?
N3B K1 O21A 73.09(9) 1_545 . ?
O23A K1 O21A 45.08(7) . . ?
O12B K1 O21A 121.29(7) . . ?
O2W K1 P2A 134.16(17) . . ?
O4W K1 P2A 101.62(13) . . ?
O2'B K1 P2A 148.58(10) 1_545 . ?
N3B K1 P2A 91.08(9) 1_545 . ?
O23A K1 P2A 23.34(5) . . ?
O12B K1 P2A 99.02(5) . . ?
O21A K1 P2A 22.67(4) . . ?
O2W K1 H3W 15.2 . . ?
O4W K1 H3W 103.1 . . ?
O2'B K1 H3W 60.6 1_545 . ?
N3B K1 H3W 94.4 1_545 . ?
O23A K1 H3W 125.7 . . ?
O12B K1 H3W 63.5 . . ?
O21A K1 H3W 158.8 . . ?
P2A K1 H3W 148.1 . . ?
O2W K1 H8W 131.4 . . ?
O4W K1 H8W 16.5 . . ?
O2'B K1 H8W 86.2 1_545 . ?
N3B K1 H8W 122.1 1_545 . ?
O23A K1 H8W 96.0 . . ?
O12B K1 H8W 85.4 . . ?
O21A K1 H8W 83.8 . . ?
P2A K1 H8W 85.3 . . ?
H3W K1 H8W 117.4 . . ?
O2X K1X O3W 149.9(7) . . ?
O2X K1X O4X 125.0(7) . . ?
O3W K1X O4X 68.1(4) . . ?
O2'B K1X O4X 79.3(4) 1_545 . ?
O2X K1X O12B 70.4(6) . . ?
O3W K1X O12B 139.7(3) . . ?
O2'B K1X O12B 124.2(2) 1_545 . ?
O4X K1X O12B 85.4(4) . . ?
O2X K1X N3B 90.2(6) . 1_545 ?
O3W K1X N3B 62.8(2) . 1_545 ?
O2'B K1X N3B 67.76(15) 1_545 1_545 ?
O4X K1X N3B 123.6(4) . 1_545 ?
O12B K1X N3B 151.0(2) . 1_545 ?
O2X K1X O23A 113.8(6) . . ?
O3W K1X O23A 82.1(3) . . ?
O2'B K1X O23A 158.0(2) 1_545 . ?
O4X K1X O23A 107.6(4) . . ?
O12B K1X O23A 77.61(16) . . ?
N3B K1X O23A 91.79(17) 1_545 . ?
O2X K1X H3X 15.0 . . ?
O3W K1X H3X 144.3 . . ?
O2'B K1X H3X 64.1 1_545 . ?
O4X K1X H3X 111.5 . . ?
O12B K1X H3X 72.9 . . ?
N3B K1X H3X 94.0 1_545 . ?
O23A K1X H3X 128.0 . . ?
O2X K1X H5W 148.0 . . ?
O3W K1X H5W 15.6 . . ?
O2'B K1X H5W 92.9 1_545 . ?
O4X K1X H5W 80.4 . . ?
O12B K1X H5W 136.9 . . ?
N3B K1X H5W 58.0 1_545 . ?
O23A K1X H5W 68.5 . . ?
H3X K1X H5W 150.0 . . ?
O2X K1X H7X 122.9 . . ?
O3W K1X H7X 61.1 . . ?
O2'B K1X H7X 64.7 1_545 . ?
O4X K1X H7X 16.1 . . ?
O12B K1X H7X 99.4 . . ?
N3B K1X H7X 109.3 1_545 . ?
O23A K1X H7X 118.4 . . ?
H3X K1X H7X 108.0 . . ?
H5W K1X H7X 75.5 . . ?
O11A P1A O12A 118.64(13) . . ?
O11A P1A O5'A 112.56(12) . . ?
O12A P1A O5'A 105.34(12) . . ?
O11A P1A O13A 109.75(12) . . ?
O12A P1A O13A 109.00(12) . . ?
O5'A P1A O13A 99.84(11) . . ?
P1A O13A P2A 131.07(13) . . ?
O21A P2A O22A 117.55(12) . . ?
O21A P2A O23A 109.17(13) . . ?
O22A P2A O23A 110.73(12) . . ?
O21A P2A O13A 111.11(12) . . ?
O22A P2A O13A 102.92(11) . . ?
O23A P2A O13A 104.47(11) . . ?
O21A P2A K1 61.01(9) . . ?
O22A P2A K1 149.71(9) . . ?
O23A P2A K1 51.32(9) . . ?
O13A P2A K1 105.34(8) . . ?
P2A O21A K1 96.32(10) . . ?
P2A O23A K1 105.33(11) . . ?
P2A O23A K1X 109.21(14) . . ?
P2A O23A H23A 110(2) . . ?
K1 O23A H23A 139(2) . . ?
K1X O23A H23A 134(2) . . ?
C2'A O2'A H2OA 109.5 . . ?
C3'A O3'A H3OA 109.5 . . ?
C1'A O4'A C4'A 109.7(2) . . ?
C5'A O5'A P1A 120.91(18) . . ?
C2A N1A C6A 124.0(3) . . ?
C2A N1A H1A 119(2) . . ?
C6A N1A H1A 116(2) . . ?
C2A N3A C4A 112.1(2) . . ?
C6A N6A H61A 120.0 . . ?
C6A N6A H62A 120.0 . . ?
H61A N6A H62A 120.0 . . ?
C8A N7A C5A 104.5(2) . . ?
C8A N9A C4A 106.6(2) . . ?
C8A N9A C1'A 128.2(2) . . ?
C4A N9A C1'A 124.8(2) . . ?
O4'A C1'A N9A 106.6(2) . . ?
O4'A C1'A C2'A 108.1(2) . . ?
N9A C1'A C2'A 113.7(2) . . ?
O4'A C1'A H1'A 109.4 . . ?
N9A C1'A H1'A 109.4 . . ?
C2'A C1'A H1'A 109.4 . . ?
O2'A C2'A C3'A 107.3(2) . . ?
O2'A C2'A C1'A 109.7(2) . . ?
C3'A C2'A C1'A 102.2(2) . . ?
O2'A C2'A H2'A 112.4 . . ?
C3'A C2'A H2'A 112.4 . . ?
C1'A C2'A H2'A 112.4 . . ?
O3'A C3'A C4'A 111.7(2) . . ?
O3'A C3'A C2'A 112.5(2) . . ?
C4'A C3'A C2'A 102.0(2) . . ?
O3'A C3'A H3'A 110.1 . . ?
C4'A C3'A H3'A 110.1 . . ?
C2'A C3'A H3'A 110.1 . . ?
O4'A C4'A C5'A 109.0(2) . . ?
O4'A C4'A C3'A 105.1(2) . . ?
C5'A C4'A C3'A 115.7(2) . . ?
O4'A C4'A H4'A 108.9 . . ?
C5'A C4'A H4'A 108.9 . . ?
C3'A C4'A H4'A 108.9 . . ?
O5'A C5'A C4'A 108.7(2) . . ?
O5'A C5'A H5'1 110.0 . . ?
C4'A C5'A H5'1 110.0 . . ?
O5'A C5'A H5'2 110.0 . . ?
C4'A C5'A H5'2 110.0 . . ?
H5'1 C5'A H5'2 108.3 . . ?
N3A C2A N1A 125.2(3) . . ?
N3A C2A H2A 117.4 . . ?
N1A C2A H2A 117.4 . . ?
N3A C4A N9A 126.5(3) . . ?
N3A C4A C5A 127.6(3) . . ?
N9A C4A C5A 105.9(2) . . ?
C4A C5A N7A 110.2(2) . . ?
C4A C5A C6A 117.9(3) . . ?
N7A C5A C6A 131.8(3) . . ?
N6A C6A N1A 120.2(3) . . ?
N6A C6A C5A 126.5(3) . . ?
N1A C6A C5A 113.3(3) . . ?
N7A C8A N9A 112.8(3) . . ?
N7A C8A H8A 123.6 . . ?
N9A C8A H8A 123.6 . . ?
O11B P1B O12B 117.43(12) . . ?
O11B P1B O5'B 112.29(12) . . ?
O12B P1B O5'B 105.95(12) . . ?
O11B P1B O13B 109.56(11) . . ?
O12B P1B O13B 109.68(12) . . ?
O5'B P1B O13B 100.58(11) . . ?
P1B O12B K1X 147.52(16) . . ?
P1B O12B K1 146.73(12) . . ?
P1B O13B P2B 131.52(13) . . ?
O21B P2B O22B 116.58(12) . . ?
O21B P2B O23B 109.43(12) . . ?
O22B P2B O23B 111.41(12) . . ?
O21B P2B O13B 110.27(11) . . ?
O22B P2B O13B 103.08(11) . . ?
O23B P2B O13B 105.33(11) . . ?
P2B O23B H23B 114(3) . . ?
C2'B O2'B K1X 132.5(2) . 1_565 ?
C2'B O2'B K1 132.38(17) . 1_565 ?
C2'B O2'B H2OB 109.5 . . ?
K1X O2'B H2OB 117.9 1_565 . ?
K1 O2'B H2OB 117.9 1_565 . ?
C3'B O3'B H3OB 109.5 . . ?
C1'B O4'B C4'B 109.1(2) . . ?
C5'B O5'B P1B 118.56(18) . . ?
C2B N1B C6B 123.9(3) . . ?
C2B N1B H1B 114(3) . . ?
C6B N1B H1B 121(3) . . ?
C2B N3B C4B 111.8(3) . . ?
C2B N3B K1 111.51(19) . 1_565 ?
C4B N3B K1 134.73(19) . 1_565 ?
C2B N3B K1X 117.7(2) . 1_565 ?
C4B N3B K1X 128.1(2) . 1_565 ?
K1 N3B K1X 6.60(10) 1_565 1_565 ?
C6B N6B H61B 120.0 . . ?
C6B N6B H62B 120.0 . . ?
H61B N6B H62B 120.0 . . ?
C8B N7B C5B 104.4(2) . . ?
C8B N9B C4B 106.6(2) . . ?
C8B N9B C1'B 126.9(2) . . ?
C4B N9B C1'B 126.3(2) . . ?
O4'B C1'B N9B 106.8(2) . . ?
O4'B C1'B C2'B 106.6(2) . . ?
N9B C1'B C2'B 112.4(2) . . ?
O4'B C1'B H1'B 110.3 . . ?
N9B C1'B H1'B 110.3 . . ?
C2'B C1'B H1'B 110.3 . . ?
O2'B C2'B C1'B 108.1(2) . . ?
O2'B C2'B C3'B 115.5(2) . . ?
C1'B C2'B C3'B 102.5(2) . . ?
O2'B C2'B H2'B 110.1 . . ?
C1'B C2'B H2'B 110.1 . . ?
C3'B C2'B H2'B 110.1 . . ?
O3'B C3'B C2'B 112.5(2) . . ?
O3'B C3'B C4'B 105.7(2) . . ?
C2'B C3'B C4'B 103.4(2) . . ?
O3'B C3'B H3'B 111.6 . . ?
C2'B C3'B H3'B 111.6 . . ?
C4'B C3'B H3'B 111.6 . . ?
O4'B C4'B C5'B 107.9(2) . . ?
O4'B C4'B C3'B 107.8(2) . . ?
C5'B C4'B C3'B 117.5(2) . . ?
O4'B C4'B H4'B 107.8 . . ?
C5'B C4'B H4'B 107.8 . . ?
C3'B C4'B H4'B 107.8 . . ?
O5'B C5'B C4'B 109.0(2) . . ?
O5'B C5'B H5'3 109.9 . . ?
C4'B C5'B H5'3 109.9 . . ?
O5'B C5'B H5'4 109.9 . . ?
C4'B C5'B H5'4 109.9 . . ?
H5'3 C5'B H5'4 108.3 . . ?
N3B C2B N1B 125.4(3) . . ?
N3B C2B H2B 117.3 . . ?
N1B C2B H2B 117.3 . . ?
N3B C4B N9B 126.8(3) . . ?
N3B C4B C5B 127.4(3) . . ?
N9B C4B C5B 105.8(2) . . ?
N7B C5B C4B 110.3(2) . . ?
N7B C5B C6B 131.9(3) . . ?
C4B C5B C6B 117.9(3) . . ?
N6B C6B N1B 120.3(3) . . ?
N6B C6B C5B 126.1(3) . . ?
N1B C6B C5B 113.6(3) . . ?
N7B C8B N9B 113.0(3) . . ?
N7B C8B H8B 123.5 . . ?
N9B C8B H8B 123.5 . . ?
H1W O1W H2W 108.4 . . ?
K1 O2W H3W 108.3 . . ?
K1 O2W H4W 118.3 . . ?
H3W O2W H4W 108.0 . . ?
K1X O2X H3X 109.3 . . ?
K1X O2X H4X 134.4 . . ?
H3X O2X H4X 108.1 . . ?
K1X O3W H5W 104.4 . . ?
K1X O3W H6W 133.9 . . ?
H5W O3W H6W 108.1 . . ?
K1 O4W H7W 123.1 . . ?
K1 O4W H8W 97.8 . . ?
H7W O4W H8W 108.0 . . ?
K1X O4X H7X 97.5 . . ?
K1X O4X H8X 118.9 . . ?
H7X O4X H8X 108.0 . . ?
H9W O5W H10W 108.1 . . ?
H1Z O1Z H2Z 108.1 . . ?
H12Z O2Z H3Z 113.1 . . ?
H12Z O2Z H4Z 111.9 . . ?
H3Z O2Z H4Z 108.2 . . ?

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











O5'A P1A O13A P2A 166.06(17) . . . . yes
O11A P1A O13A P2A 47.6(2) . . . . yes
O12A P1A O13A P2A -83.84(19) . . . . yes
O21A P2A O13A P1A 36.0(2) . . . . yes
O22A P2A O13A P1A 162.71(17) . . . . yes
O23A P2A O13A P1A -81.56(19) . . . . yes
O11A P1A O5'A C5'A 42.6(2) . . . . yes
O12A P1A O5'A C5'A 173.3(2) . . . . yes
O13A P1A O5'A C5'A -73.8(2) . . . . yes
C4A N9A C1'A O4'A -157.8(2) . . . . yes
P1A O5'A C5'A C4'A 157.68(18) . . . . yes
O4'A C4'A C5'A O5'A -68.9(3) . . . . yes
C3'A C4'A C5'A O5'A 49.3(3) . . . . yes
O5'B P1B O13B P2B 155.39(17) . . . . yes
O11B P1B O13B P2B 37.0(2) . . . . yes
O12B P1B O13B P2B -93.29(19) . . . . yes
O21B P2B O13B P1B 43.2(2) . . . . yes
O22B P2B O13B P1B 168.38(17) . . . . yes
O23B P2B O13B P1B -74.7(2) . . . . yes
O11B P1B O5'B C5'B 51.5(2) . . . . yes
O12B P1B O5'B C5'B -179.12(19) . . . . yes
O13B P1B O5'B C5'B -64.9(2) . . . . yes
C4B N9B C1'B O4'B -152.7(2) . . . . yes
P1B O5'B C5'B C4'B 143.62(18) . . . . yes
O4'B C4'B C5'B O5'B -61.7(3) . . . . yes
C3'B C4'B C5'B O5'B 60.3(3) . . . . yes
O11A P1A O13A P2A 47.6(2) . . . . ?
O12A P1A O13A P2A -83.84(19) . . . . ?
O5'A P1A O13A P2A 166.06(17) . . . . ?
P1A O13A P2A O21A 36.0(2) . . . . ?
P1A O13A P2A O22A 162.71(17) . . . . ?
P1A O13A P2A O23A -81.56(19) . . . . ?
P1A O13A P2A K1 -28.31(19) . . . . ?
O22A P2A O21A K1 145.53(11) . . . . ?
O23A P2A O21A K1 18.38(12) . . . . ?
O13A P2A O21A K1 -96.33(10) . . . . ?
O21A P2A O23A K1 -20.68(13) . . . . ?
O22A P2A O23A K1 -151.61(10) . . . . ?
O13A P2A O23A K1 98.23(10) . . . . ?
O21A P2A O23A K1X -23.96(17) . . . . ?
O22A P2A O23A K1X -154.88(14) . . . . ?
O13A P2A O23A K1X 94.96(15) . . . . ?
O11A P1A O5'A C5'A 42.6(2) . . . . ?
O12A P1A O5'A C5'A 173.3(2) . . . . ?
O13A P1A O5'A C5'A -73.8(2) . . . . ?
C4'A O4'A C1'A N9A -122.6(2) . . . . ?
C4'A O4'A C1'A C2'A 0.1(3) . . . . ?
C8A N9A C1'A O4'A 13.4(4) . . . . ?
C4A N9A C1'A O4'A -157.8(2) . . . . ?
C8A N9A C1'A C2'A -105.6(3) . . . . ?
C4A N9A C1'A C2'A 83.1(3) . . . . ?
O4'A C1'A C2'A O2'A 91.9(3) . . . . ?
N9A C1'A C2'A O2'A -149.8(2) . . . . ?
O4'A C1'A C2'A C3'A -21.6(3) . . . . ?
N9A C1'A C2'A C3'A 96.6(3) . . . . ?
O2'A C2'A C3'A O3'A 37.8(3) . . . . ?
C1'A C2'A C3'A O3'A 153.1(2) . . . . ?
O2'A C2'A C3'A C4'A -82.1(3) . . . . ?
C1'A C2'A C3'A C4'A 33.3(3) . . . . ?
C1'A O4'A C4'A C5'A 146.6(2) . . . . ?
C1'A O4'A C4'A C3'A 21.9(3) . . . . ?
O3'A C3'A C4'A O4'A -154.8(2) . . . . ?
C2'A C3'A C4'A O4'A -34.5(3) . . . . ?
O3'A C3'A C4'A C5'A 84.9(3) . . . . ?
C2'A C3'A C4'A C5'A -154.8(2) . . . . ?
P1A O5'A C5'A C4'A 157.68(18) . . . . ?
O4'A C4'A C5'A O5'A -68.9(3) . . . . ?
C3'A C4'A C5'A O5'A 49.3(3) . . . . ?
C4A N3A C2A N1A -0.7(4) . . . . ?
C6A N1A C2A N3A -0.2(4) . . . . ?
C2A N3A C4A N9A 179.6(3) . . . . ?
C2A N3A C4A C5A 0.0(4) . . . . ?
C8A N9A C4A N3A -179.2(3) . . . . ?
C1'A N9A C4A N3A -6.5(4) . . . . ?
C8A N9A C4A C5A 0.5(3) . . . . ?
C1'A N9A C4A C5A 173.3(2) . . . . ?
N3A C4A C5A N7A 179.4(3) . . . . ?
N9A C4A C5A N7A -0.3(3) . . . . ?
N3A C4A C5A C6A 1.6(4) . . . . ?
N9A C4A C5A C6A -178.1(2) . . . . ?
C8A N7A C5A C4A 0.0(3) . . . . ?
C8A N7A C5A C6A 177.4(3) . . . . ?
C2A N1A C6A N6A -177.0(3) . . . . ?
C2A N1A C6A C5A 1.8(4) . . . . ?
C4A C5A C6A N6A 176.3(3) . . . . ?
N7A C5A C6A N6A -0.9(5) . . . . ?
C4A C5A C6A N1A -2.3(4) . . . . ?
N7A C5A C6A N1A -179.5(3) . . . . ?
C5A N7A C8A N9A 0.3(3) . . . . ?
C4A N9A C8A N7A -0.5(3) . . . . ?
C1'A N9A C8A N7A -173.0(2) . . . . ?
O11B P1B O12B K1X -73.2(3) . . . . ?
O5'B P1B O12B K1X 160.5(3) . . . . ?
O13B P1B O12B K1X 52.7(3) . . . . ?
O11B P1B O12B K1 -85.4(2) . . . . ?
O5'B P1B O12B K1 148.3(2) . . . . ?
O13B P1B O12B K1 40.5(2) . . . . ?
O11B P1B O13B P2B 37.0(2) . . . . ?
O12B P1B O13B P2B -93.29(19) . . . . ?
O5'B P1B O13B P2B 155.39(17) . . . . ?
P1B O13B P2B O21B 43.2(2) . . . . ?
P1B O13B P2B O22B 168.38(17) . . . . ?
P1B O13B P2B O23B -74.7(2) . . . . ?
O11B P1B O5'B C5'B 51.5(2) . . . . ?
O12B P1B O5'B C5'B -179.12(19) . . . . ?
O13B P1B O5'B C5'B -64.9(2) . . . . ?
C4'B O4'B C1'B N9B -146.4(2) . . . . ?
C4'B O4'B C1'B C2'B -26.0(3) . . . . ?
C8B N9B C1'B O4'B 33.3(4) . . . . ?
C4B N9B C1'B O4'B -152.7(2) . . . . ?
C8B N9B C1'B C2'B -83.3(3) . . . . ?
C4B N9B C1'B C2'B 90.7(3) . . . . ?
K1X O2'B C2'B C1'B -29.7(4) 1_565 . . . ?
K1 O2'B C2'B C1'B -19.9(4) 1_565 . . . ?
K1X O2'B C2'B C3'B 84.3(3) 1_565 . . . ?
K1 O2'B C2'B C3'B 94.2(3) 1_565 . . . ?
O4'B C1'B C2'B O2'B 155.6(2) . . . . ?
N9B C1'B C2'B O2'B -87.7(3) . . . . ?
O4'B C1'B C2'B C3'B 33.2(3) . . . . ?
N9B C1'B C2'B C3'B 149.9(2) . . . . ?
O2'B C2'B C3'B O3'B -30.8(3) . . . . ?
C1'B C2'B C3'B O3'B 86.5(3) . . . . ?
O2'B C2'B C3'B C4'B -144.3(2) . . . . ?
C1'B C2'B C3'B C4'B -27.1(3) . . . . ?
C1'B O4'B C4'B C5'B 135.7(2) . . . . ?
C1'B O4'B C4'B C3'B 7.9(3) . . . . ?
O3'B C3'B C4'B O4'B -105.4(2) . . . . ?
C2'B C3'B C4'B O4'B 13.0(3) . . . . ?
O3'B C3'B C4'B C5'B 132.6(3) . . . . ?
C2'B C3'B C4'B C5'B -109.0(3) . . . . ?
P1B O5'B C5'B C4'B 143.62(18) . . . . ?
O4'B C4'B C5'B O5'B -61.7(3) . . . . ?
C3'B C4'B C5'B O5'B 60.3(3) . . . . ?
C4B N3B C2B N1B -0.8(4) . . . . ?
K1 N3B C2B N1B -167.3(2) 1_565 . . . ?
K1X N3B C2B N1B -164.8(2) 1_565 . . . ?
C6B N1B C2B N3B 1.3(4) . . . . ?
C2B N3B C4B N9B -179.6(3) . . . . ?
K1 N3B C4B N9B -17.5(4) 1_565 . . . ?
K1X N3B C4B N9B -17.7(4) 1_565 . . . ?
C2B N3B C4B C5B -0.5(4) . . . . ?
K1 N3B C4B C5B 161.6(2) 1_565 . . . ?
K1X N3B C4B C5B 161.4(3) 1_565 . . . ?
C8B N9B C4B N3B 178.4(3) . . . . ?
C1'B N9B C4B N3B 3.4(4) . . . . ?
C8B N9B C4B C5B -0.8(3) . . . . ?
C1'B N9B C4B C5B -175.8(2) . . . . ?
C8B N7B C5B C4B 0.0(3) . . . . ?
C8B N7B C5B C6B 179.8(3) . . . . ?
N3B C4B C5B N7B -178.7(3) . . . . ?
N9B C4B C5B N7B 0.5(3) . . . . ?
N3B C4B C5B C6B 1.4(4) . . . . ?
N9B C4B C5B C6B -179.3(2) . . . . ?
C2B N1B C6B N6B 179.9(3) . . . . ?
C2B N1B C6B C5B -0.3(4) . . . . ?
N7B C5B C6B N6B -0.9(5) . . . . ?
C4B C5B C6B N6B 178.9(3) . . . . ?
N7B C5B C6B N1B 179.3(3) . . . . ?
C4B C5B C6B N1B -0.9(4) . . . . ?
C5B N7B C8B N9B -0.6(3) . . . . ?
C4B N9B C8B N7B 0.9(3) . . . . ?
C1'B N9B C8B N7B 175.9(2) . . . . ?

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

O23A H23A N7B 0.85(4) 1.88(4) 2.721(3) 173(3) .
O23B H23B N7A 0.78(4) 1.93(4) 2.699(3) 169(4) 1_554
O2'A H2OA O1W 0.84 1.92 2.726(4) 160.3 1_566
O2'B H2OB O5W 0.84 1.85 2.676(3) 168.9 2_665
O3'B H3OB O2'A 0.84 2.06 2.831(3) 152.6 2_674
O3'B H3OB O3'A 0.84 2.26 2.784(3) 120.3 2_674
O3'A H3OA O12B 0.84 1.87 2.708(3) 176.4 2_665
N1A H1A O22B 0.81(4) 1.86(4) 2.675(3) 178(3) 3_655
N1B H1B O22A 0.84(4) 1.84(4) 2.670(3) 172(4) 3_655
N6A H61A O21B 0.88 1.97 2.848(3) 172.0 3_655
N6A H62A O22B 0.88 1.95 2.763(3) 152.3 1_556
N6B H61B O21A 0.88 1.99 2.860(3) 170.7 3_655
N6B H62B O22A 0.88 2.00 2.816(3) 154.5 .
C1'B H1'B O2W 1.00 2.18 3.082(9) 148.5 1_565
C1'B H1'B O2X 1.00 2.20 3.04(3) 141.4 1_565
C2'A H2'A O4X 1.00 2.46 3.259(17) 136.4 2_665
C2A H2A O21B 0.95 2.24 3.170(4) 166.8 1_566
C2B H2B O21A 0.95 2.36 3.268(4) 160.3 1_565
C8A H8A O5'A 0.95 2.66 3.467(4) 143.5 .
C8B H8B O13B 0.95 2.57 3.486(4) 162.9 .
O1W H1W O12A 0.84 2.08 2.782(3) 140.4 1_554
O1W H2W N3A 0.84 2.37 3.060(3) 140.0 1_544
O2W H3W O3'A 0.84 2.67 3.234(8) 126.0 2_664
O2W H3W O3'B 0.84 2.07 2.867(8) 158.0 1_545
O2W H4W O21B 0.84 1.91 2.693(8) 153.8 .
O2X H3X O3'A 0.84 2.78 3.14(3) 108.4 2_664
O2X H3X O3'B 0.84 1.83 2.64(3) 161.3 1_545
O2X H4X O21B 0.84 2.03 2.75(3) 143.3 .
O3W H5W O21A 0.84 1.85 2.618(9) 151.2 .
O3W H6W O2'A 0.84 1.83 2.500(10) 136.0 1_545
O4W H7W O3'B 0.84 2.40 3.051(6) 134.6 2_665
O4W H7W O5W 0.84 2.41 3.121(6) 142.8 2_655
O4W H8W O11A 0.84 2.06 2.814(6) 149.5 .
O4X H7X O3'B 0.84 2.67 3.131(18) 116.1 2_665
O4X H7X O5W 0.84 2.42 3.244(18) 165.5 2_655
O4X H8X O11A 0.84 2.30 2.868(18) 124.8 .
O5W H9W O1W 0.84 2.00 2.808(4) 161.6 .
O5W H10W O3'A 0.84 2.23 3.040(3) 163.2 2_664
O5W H10W O11B 0.84 2.62 3.062(3) 114.4 .
O1Z H1Z O11A 0.84 1.84 2.673(3) 172.9 .
O1Z H2Z O12B 0.84 1.85 2.669(3) 166.0 .
O2Z H12Z O1Z 1.01(6) 1.49(6) 2.487(4) 168(6) .
O2Z H3Z O11B 0.84 1.67 2.507(3) 172.2 2_665
O2Z H4Z O12A 0.84 1.68 2.520(3) 176.1 2_664

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.068

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_II
_database_code_depnum_ccdc_archive 'CCDC 2242651'
loop_
_audit_author_name
_audit_author_address
'Oskar Kaszubowski Katarzyna Slepokura'
;University of Wroclaw, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'K, C10 H14 K N5 O10 P2, 2(H2 O)'
_chemical_formula_sum            'C10 H18 K N5 O12 P2'
_chemical_formula_weight         501.33

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'
K K 0.3868 1.0657 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   28.310(5)
_cell_length_b                   10.412(2)
_cell_length_c                   6.2855(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1852.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13625
_cell_measurement_theta_min      3.1070
_cell_measurement_theta_max      73.4050

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    4.876
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18714
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_max         73.824
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3691
_reflns_number_gt                3557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+2.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3691
_refine_ls_number_parameters     298
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
K1 K 0.39037(10) 0.0307(2) -0.0901(6) 0.0465(6) Uani 0.5 1 d . . P A 1
K1X K 0.40025(9) -0.0056(3) 0.0266(5) 0.0414(6) Uani 0.5 1 d . . P A 2
P1 P 0.41333(4) 0.27248(10) 0.41322(18) 0.0255(2) Uani 1 1 d . . . . .
P2 P 0.31679(3) 0.19830(10) 0.29431(15) 0.0201(2) Uani 1 1 d . . . . .
O11 O 0.43188(10) 0.2015(3) 0.2272(5) 0.0280(6) Uani 1 1 d . . . . .
O12 O 0.42301(12) 0.2230(3) 0.6301(5) 0.0364(8) Uani 1 1 d . . . . .
O13 O 0.35703(9) 0.2920(3) 0.3846(4) 0.0233(6) Uani 1 1 d . . . . .
O21 O 0.32603(11) 0.0645(3) 0.3627(5) 0.0306(7) Uani 1 1 d . . . . .
O22 O 0.27111(10) 0.2583(3) 0.3629(4) 0.0231(6) Uani 1 1 d . . . . .
O23 O 0.32240(11) 0.2064(3) 0.0454(4) 0.0270(6) Uani 1 1 d . . . . .
H23 H 0.313673 0.279150 0.003102 0.040 Uiso 1 1 calc R U . A 1
O2' O 0.43178(10) 0.7879(3) 0.7934(5) 0.0272(6) Uani 1 1 d . . . . .
H2O H 0.457785 0.771920 0.852055 0.041 Uiso 1 1 calc R U . . .
O3' O 0.44339(12) 0.8370(3) 0.3574(5) 0.0328(7) Uani 1 1 d . . . . .
H3O H 0.458188 0.882166 0.445868 0.049 Uiso 1 1 calc R U . . .
O4' O 0.36463(10) 0.6329(3) 0.3914(4) 0.0228(6) Uani 1 1 d . . . . .
O5' O 0.42950(11) 0.4199(3) 0.4122(5) 0.0282(6) Uani 1 1 d . . . . .
N1 N 0.26786(11) 0.7232(3) 1.2561(5) 0.0193(7) Uani 1 1 d . . . . .
H1 H 0.250660 0.745805 1.366544 0.023 Uiso 1 1 calc R U . . .
N3 N 0.31702(11) 0.7998(3) 0.9789(5) 0.0212(7) Uani 1 1 d . . . . .
N6 N 0.24512(12) 0.5117(3) 1.3122(5) 0.0233(7) Uani 1 1 d . . . . .
H61 H 0.228596 0.536542 1.423432 0.028 Uiso 1 1 calc R U . . .
H62 H 0.245761 0.430058 1.276078 0.028 Uiso 1 1 calc R U . . .
N7 N 0.30565(12) 0.4578(3) 0.9097(6) 0.0235(7) Uani 1 1 d . . . . .
N9 N 0.33992(12) 0.6243(3) 0.7421(5) 0.0207(7) Uani 1 1 d . . . . .
C1' C 0.36904(14) 0.6950(4) 0.5891(6) 0.0208(7) Uani 1 1 d . . . . .
H1' H 0.357999 0.785933 0.577971 0.025 Uiso 1 1 calc R U . . .
C2' C 0.42139(14) 0.6911(4) 0.6447(6) 0.0219(8) Uani 1 1 d . . . . .
H2' H 0.429718 0.605117 0.705036 0.026 Uiso 1 1 calc R U . . .
C3' C 0.44403(14) 0.7070(4) 0.4238(7) 0.0243(8) Uani 1 1 d . . . . .
H3' H 0.476611 0.669963 0.418916 0.029 Uiso 1 1 calc R U . . .
C4' C 0.40985(14) 0.6327(4) 0.2809(7) 0.0235(8) Uani 1 1 d . . . . .
H4' H 0.405933 0.682443 0.145885 0.028 Uiso 1 1 calc R U . . .
C5' C 0.42269(16) 0.4974(4) 0.2228(7) 0.0271(9) Uani 1 1 d . . . . .
H5'1 H 0.397258 0.459555 0.134806 0.033 Uiso 1 1 calc R U . . .
H5'2 H 0.452101 0.497616 0.137590 0.033 Uiso 1 1 calc R U . . .
C2 C 0.29193(14) 0.8163(4) 1.1509(6) 0.0217(8) Uani 1 1 d . . . . .
H2 H 0.290396 0.900769 1.207484 0.026 Uiso 1 1 calc R U . . .
C4 C 0.31744(13) 0.6751(4) 0.9163(6) 0.0201(8) Uani 1 1 d . . . . .
C5 C 0.29616(14) 0.5717(4) 1.0181(6) 0.0195(8) Uani 1 1 d . . . . .
C6 C 0.26881(14) 0.5964(4) 1.2002(6) 0.0203(8) Uani 1 1 d . . . . .
C8 C 0.33198(14) 0.4947(4) 0.7471(7) 0.0236(8) Uani 1 1 d . . . . .
H8 H 0.344187 0.436926 0.643878 0.028 Uiso 1 1 calc R U . . .
O1W O 0.51251(11) 0.6947(3) 0.9216(5) 0.0358(7) Uani 1 1 d DG . . . .
H1W H 0.523716 0.724196 1.035345 0.054 Uiso 1 1 d DG U . . .
H2W H 0.531876 0.709866 0.823480 0.054 Uiso 1 1 d DG U . . .
O2W O 0.4897(2) 1.0239(6) 0.5918(10) 0.0297(15) Uani 0.5 1 d DG . P B 1
H3W H 0.491151 0.988799 0.711905 0.045 Uiso 0.5 1 d DG U P B 1
H4W H 0.469278 1.082345 0.597455 0.045 Uiso 0.5 1 d DG U P B 1
O3W O 0.500000 0.000000 0.0403(8) 0.0571(18) Uani 1 2 d DGS T P A 1
H5W H 0.493006 0.062477 0.118840 0.086 Uiso 1 1 d DG U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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




K1 O11 2.919(4) . yes
K1 O12 2.821(5) 1_554 yes
K1 O21 3.397(4) . yes
K1 O23 2.789(4) . yes
K1 O2' 2.881(4) 1_544 yes
K1 O3' 3.772(6) 1_545 yes
K1 N3 3.206(4) 1_544 yes
K1 O3W 3.226(4) . yes
K1X O11 2.654(4) . yes
K1X O12 3.506(5) 1_554 yes
K1X O21 3.068(4) . yes
K1X O23 3.122(4) . yes
K1X O2' 2.751(4) 1_544 yes
K1X O3' 2.915(5) 1_545 yes
K1X N3 3.122(4) 1_544 yes
P1 O11 1.480(3) . yes
P1 O12 1.483(3) . yes
P1 O13 1.617(3) . yes
P2 O13 1.604(3) . yes
P2 O21 1.482(3) . yes
P2 O22 1.499(3) . yes
P2 O23 1.575(3) . yes
P1 O5' 1.602(3) . yes
K1 O23 2.789(4) . ?
K1 O12 2.821(5) 1_554 ?
K1 O2' 2.881(4) 1_544 ?
K1 O11 2.919(4) . ?
K1 N3 3.206(4) 1_544 ?
K1 O3W 3.226(4) . ?
K1 O21 3.397(4) . ?
K1 P2 3.637(3) . ?
K1X O11 2.654(4) . ?
K1X O2' 2.751(4) 1_544 ?
K1X O3' 2.915(5) 1_545 ?
K1X O21 3.068(4) . ?
K1X N3 3.122(4) 1_544 ?
K1X O23 3.122(4) . ?
K1X P2 3.595(3) . ?
K1X P1 3.799(3) . ?
P1 O11 1.480(3) . ?
P1 O12 1.483(3) . ?
P1 O5' 1.602(3) . ?
P1 O13 1.617(3) . ?
P2 O21 1.482(3) . ?
P2 O22 1.499(3) . ?
P2 O23 1.575(3) . ?
P2 O13 1.604(3) . ?
O23 H23 0.8400 . ?
O2' C2' 1.406(5) . ?
O2' H2O 0.8400 . ?
O3' C3' 1.417(5) . ?
O3' H3O 0.8400 . ?
O4' C1' 1.406(5) . ?
O4' C4' 1.457(5) . ?
O5' C5' 1.451(5) . ?
N1 C2 1.356(5) . ?
N1 C6 1.367(5) . ?
N1 H1 0.8800 . ?
N3 C2 1.305(5) . ?
N3 C4 1.357(5) . ?
N6 C6 1.313(5) . ?
N6 H61 0.8800 . ?
N6 H62 0.8800 . ?
N7 C8 1.322(5) . ?
N7 C5 1.394(5) . ?
N9 C8 1.369(5) . ?
N9 C4 1.372(5) . ?
N9 C1' 1.465(5) . ?
C1' C2' 1.523(5) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.538(5) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.530(5) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.500(6) . ?
C4' H4' 1.0000 . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C2 H2 0.9500 . ?
C4 C5 1.390(6) . ?
C5 C6 1.406(6) . ?
C8 H8 0.9500 . ?
O1W H1W 0.8405 . ?
O1W H2W 0.8403 . ?
O2W O2W 0.767(11) 2_675 ?
O2W H3W 0.8400 . ?
O2W H4W 0.8399 . ?
O3W H5W 0.8403 . ?
O3W H5W 0.840(2) 2_655 ?

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



O5' P1 O11 111.99(18) . . yes
O5' P1 O12 106.47(19) . . yes
O5' P1 O13 99.26(15) . . yes
O11 P1 O12 119.16(19) . . yes
O11 P1 O13 108.96(16) . . yes
O12 P1 O13 109.15(18) . . yes
O13 P2 O21 110.11(17) . . yes
O13 P2 O22 104.93(16) . . yes
O13 P2 O23 104.32(16) . . yes
O21 P2 O22 117.43(17) . . yes
O21 P2 O23 108.71(18) . . yes
O22 P2 O23 110.52(17) . . yes
O23 K1 O12 87.17(12) . 1_554 ?
O23 K1 O2' 159.09(13) . 1_544 ?
O12 K1 O2' 109.34(13) 1_554 1_544 ?
O23 K1 O11 70.69(10) . . ?
O12 K1 O11 82.05(11) 1_554 . ?
O2' K1 O11 122.98(15) 1_544 . ?
O23 K1 N3 90.21(11) . 1_544 ?
O12 K1 N3 145.97(17) 1_554 1_544 ?
O2' K1 N3 68.91(10) 1_544 1_544 ?
O11 K1 N3 128.69(14) . 1_544 ?
O23 K1 O3W 130.63(13) . . ?
O12 K1 O3W 85.04(11) 1_554 . ?
O2' K1 O3W 65.56(9) 1_544 . ?
O11 K1 O3W 59.96(10) . . ?
N3 K1 O3W 120.98(12) 1_544 . ?
O23 K1 O21 46.06(9) . . ?
O12 K1 O21 128.63(11) 1_554 . ?
O2' K1 O21 121.47(13) 1_544 . ?
O11 K1 O21 65.19(10) . . ?
N3 K1 O21 67.49(9) 1_544 . ?
O3W K1 O21 108.26(15) . . ?
O23 K1 P2 24.05(7) . . ?
O12 K1 P2 105.13(10) 1_554 . ?
O2' K1 P2 145.40(13) 1_544 . ?
O11 K1 P2 58.95(7) . . ?
N3 K1 P2 84.20(8) 1_544 . ?
O3W K1 P2 115.46(13) . . ?
O21 K1 P2 24.01(5) . . ?
O11 K1X O2' 141.15(14) . 1_544 ?
O11 K1X O3' 88.64(12) . 1_545 ?
O2' K1X O3' 78.76(12) 1_544 1_545 ?
O11 K1X O21 73.17(10) . . ?
O2' K1X O21 140.82(13) 1_544 . ?
O3' K1X O21 85.95(12) 1_545 . ?
O11 K1X N3 145.85(13) . 1_544 ?
O2' K1X N3 71.74(10) 1_544 1_544 ?
O3' K1X N3 91.15(12) 1_545 1_544 ?
O21 K1X N3 72.75(10) . 1_544 ?
O11 K1X O23 69.24(10) . . ?
O2' K1X O23 143.33(13) 1_544 . ?
O3' K1X O23 131.76(13) 1_545 . ?
O21 K1X O23 47.31(9) . . ?
N3 K1X O23 85.97(11) 1_544 . ?
O11 K1X P2 61.27(8) . . ?
O2' K1X P2 157.57(11) 1_544 . ?
O3' K1X P2 105.86(11) 1_545 . ?
O21 K1X P2 24.06(6) . . ?
N3 K1X P2 86.11(9) 1_544 . ?
O23 K1X P2 25.90(6) . . ?
O11 K1X P1 16.98(7) . . ?
O2' K1X P1 154.83(11) 1_544 . ?
O3' K1X P1 86.05(9) 1_545 . ?
O21 K1X P1 56.27(7) . . ?
N3 K1X P1 129.02(10) 1_544 . ?
O23 K1X P1 60.35(7) . . ?
P2 K1X P1 46.71(4) . . ?
O11 P1 O12 119.16(19) . . ?
O11 P1 O5' 111.99(18) . . ?
O12 P1 O5' 106.47(19) . . ?
O11 P1 O13 108.96(16) . . ?
O12 P1 O13 109.15(18) . . ?
O5' P1 O13 99.26(15) . . ?
O11 P1 K1X 31.58(13) . . ?
O12 P1 K1X 109.97(15) . . ?
O5' P1 K1X 139.10(14) . . ?
O13 P1 K1X 85.90(11) . . ?
O21 P2 O22 117.43(17) . . ?
O21 P2 O23 108.71(18) . . ?
O22 P2 O23 110.52(17) . . ?
O21 P2 O13 110.11(17) . . ?
O22 P2 O13 104.93(16) . . ?
O23 P2 O13 104.32(16) . . ?
O21 P2 K1X 57.60(14) . . ?
O22 P2 K1X 161.35(13) . . ?
O23 P2 K1X 60.01(13) . . ?
O13 P2 K1X 93.32(11) . . ?
O21 P2 K1 68.90(14) . . ?
O22 P2 K1 152.25(13) . . ?
O23 P2 K1 46.19(13) . . ?
O13 P2 K1 96.90(11) . . ?
P1 O11 K1X 131.44(18) . . ?
P1 O11 K1 134.53(16) . . ?
P1 O12 K1 139.4(2) . 1_556 ?
P2 O13 P1 131.56(18) . . ?
P2 O21 K1X 98.34(16) . . ?
P2 O21 K1 87.09(14) . . ?
P2 O23 K1 109.76(18) . . ?
P2 O23 K1X 94.08(15) . . ?
P2 O23 H23 109.5 . . ?
K1 O23 H23 134.3 . . ?
C2' O2' K1X 147.9(2) . 1_566 ?
C2' O2' K1 135.5(3) . 1_566 ?
C2' O2' H2O 109.5 . . ?
K1X O2' H2O 101.8 1_566 . ?
K1 O2' H2O 114.7 1_566 . ?
C3' O3' K1X 138.8(3) . 1_565 ?
C3' O3' H3O 109.5 . . ?
K1X O3' H3O 111.5 1_565 . ?
C1' O4' C4' 110.1(3) . . ?
C5' O5' P1 119.9(3) . . ?
C2 N1 C6 123.7(3) . . ?
C2 N1 H1 118.1 . . ?
C6 N1 H1 118.1 . . ?
C2 N3 C4 111.7(3) . . ?
C2 N3 K1X 104.3(3) . 1_566 ?
C4 N3 K1X 130.0(2) . 1_566 ?
C2 N3 K1 111.5(3) . 1_566 ?
C4 N3 K1 132.3(2) . 1_566 ?
C6 N6 H61 120.0 . . ?
C6 N6 H62 120.0 . . ?
H61 N6 H62 120.0 . . ?
C8 N7 C5 103.9(3) . . ?
C8 N9 C4 106.6(3) . . ?
C8 N9 C1' 127.1(3) . . ?
C4 N9 C1' 126.3(3) . . ?
O4' C1' N9 107.4(3) . . ?
O4' C1' C2' 106.1(3) . . ?
N9 C1' C2' 112.6(3) . . ?
O4' C1' H1' 110.2 . . ?
N9 C1' H1' 110.2 . . ?
C2' C1' H1' 110.2 . . ?
O2' C2' C1' 109.7(3) . . ?
O2' C2' C3' 115.8(3) . . ?
C1' C2' C3' 101.3(3) . . ?
O2' C2' H2' 109.9 . . ?
C1' C2' H2' 109.9 . . ?
C3' C2' H2' 109.9 . . ?
O3' C3' C4' 107.6(3) . . ?
O3' C3' C2' 111.3(3) . . ?
C4' C3' C2' 102.2(3) . . ?
O3' C3' H3' 111.8 . . ?
C4' C3' H3' 111.8 . . ?
C2' C3' H3' 111.8 . . ?
O4' C4' C5' 109.3(3) . . ?
O4' C4' C3' 106.0(3) . . ?
C5' C4' C3' 117.6(4) . . ?
O4' C4' H4' 107.9 . . ?
C5' C4' H4' 107.9 . . ?
C3' C4' H4' 107.9 . . ?
O5' C5' C4' 110.8(3) . . ?
O5' C5' H5'1 109.5 . . ?
C4' C5' H5'1 109.5 . . ?
O5' C5' H5'2 109.5 . . ?
C4' C5' H5'2 109.5 . . ?
H5'1 C5' H5'2 108.1 . . ?
N3 C2 N1 125.7(4) . . ?
N3 C2 H2 117.1 . . ?
N1 C2 H2 117.1 . . ?
N3 C4 N9 127.2(4) . . ?
N3 C4 C5 127.2(4) . . ?
N9 C4 C5 105.7(3) . . ?
C4 C5 N7 110.5(3) . . ?
C4 C5 C6 118.2(4) . . ?
N7 C5 C6 131.3(4) . . ?
N6 C6 N1 120.1(4) . . ?
N6 C6 C5 126.5(4) . . ?
N1 C6 C5 113.4(4) . . ?
N7 C8 N9 113.4(3) . . ?
N7 C8 H8 123.3 . . ?
N9 C8 H8 123.3 . . ?
H1W O1W H2W 108.0 . . ?
O2W O2W H3W 71.3 2_675 . ?
O2W O2W H4W 173.5 2_675 . ?
H3W O2W H4W 108.1 . . ?
K1 O3W K1 150.6(2) 2_655 . ?
K1 O3W H5W 116.9 2_655 . ?
K1 O3W H5W 81.1 . . ?
K1 O3W H5W 81(10) 2_655 2_655 ?
K1 O3W H5W 117(10) . 2_655 ?
H5W O3W H5W 108.0 . 2_655 ?

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






O5' P1 O13 P2 156.6(2) . . . . yes
O11 P1 O13 P2 39.4(3) . . . . yes
O12 P1 O13 P2 -92.3(3) . . . . yes
O21 P2 O13 P1 38.1(3) . . . . yes
O22 P2 O13 P1 165.4(2) . . . . yes
O23 P2 O13 P1 -78.3(3) . . . . yes
O11 P1 O5' C5' 50.7(3) . . . . yes
O12 P1 O5' C5' -177.5(3) . . . . yes
O13 P1 O5' C5' -64.2(3) . . . . yes
C4 N9 C1' O4' -149.6(4) . . . . yes
P1 O5' C5' C4' 143.7(3) . . . . yes
O4' C4' C5' O5' -63.7(4) . . . . yes
C3' C4' C5' O5' 57.1(5) . . . . yes
O12 P1 O11 K1X 80.7(3) . . . . ?
O5' P1 O11 K1X -154.1(2) . . . . ?
O13 P1 O11 K1X -45.3(3) . . . . ?
O12 P1 O11 K1 103.9(3) . . . . ?
O5' P1 O11 K1 -131.0(2) . . . . ?
O13 P1 O11 K1 -22.2(3) . . . . ?
O11 P1 O12 K1 -78.2(3) . . . 1_556 ?
O5' P1 O12 K1 154.0(3) . . . 1_556 ?
O13 P1 O12 K1 47.7(3) . . . 1_556 ?
O21 P2 O13 P1 38.1(3) . . . . ?
O22 P2 O13 P1 165.4(2) . . . . ?
O23 P2 O13 P1 -78.3(3) . . . . ?
K1X P2 O13 P1 -18.5(2) . . . . ?
K1 P2 O13 P1 -31.9(2) . . . . ?
O11 P1 O13 P2 39.4(3) . . . . ?
O12 P1 O13 P2 -92.3(3) . . . . ?
O5' P1 O13 P2 156.6(2) . . . . ?
K1X P1 O13 P2 17.5(2) . . . . ?
O22 P2 O21 K1X 159.21(15) . . . . ?
O23 P2 O21 K1X 32.87(18) . . . . ?
O13 P2 O21 K1X -80.84(16) . . . . ?
O22 P2 O21 K1 150.29(15) . . . . ?
O23 P2 O21 K1 23.94(16) . . . . ?
O13 P2 O21 K1 -89.77(14) . . . . ?
O21 P2 O23 K1 -31.6(2) . . . . ?
O22 P2 O23 K1 -161.88(15) . . . . ?
O13 P2 O23 K1 85.81(17) . . . . ?
O21 P2 O23 K1X -31.95(18) . . . . ?
O22 P2 O23 K1X -162.18(14) . . . . ?
O13 P2 O23 K1X 85.51(14) . . . . ?
O11 P1 O5' C5' 50.7(3) . . . . ?
O12 P1 O5' C5' -177.5(3) . . . . ?
O13 P1 O5' C5' -64.2(3) . . . . ?
K1X P1 O5' C5' 30.2(4) . . . . ?
C4' O4' C1' N9 -141.8(3) . . . . ?
C4' O4' C1' C2' -21.2(4) . . . . ?
C8 N9 C1' O4' 34.4(5) . . . . ?
C4 N9 C1' O4' -149.6(4) . . . . ?
C8 N9 C1' C2' -82.0(5) . . . . ?
C4 N9 C1' C2' 94.0(4) . . . . ?
K1X O2' C2' C1' -3.9(6) 1_566 . . . ?
K1 O2' C2' C1' -24.4(5) 1_566 . . . ?
K1X O2' C2' C3' 109.9(5) 1_566 . . . ?
K1 O2' C2' C3' 89.5(4) 1_566 . . . ?
O4' C1' C2' O2' 158.6(3) . . . . ?
N9 C1' C2' O2' -84.2(4) . . . . ?
O4' C1' C2' C3' 35.7(4) . . . . ?
N9 C1' C2' C3' 152.9(3) . . . . ?
K1X O3' C3' C4' -3.5(5) 1_565 . . . ?
K1X O3' C3' C2' -114.7(4) 1_565 . . . ?
O2' C2' C3' O3' -39.7(5) . . . . ?
C1' C2' C3' O3' 78.9(4) . . . . ?
O2' C2' C3' C4' -154.3(3) . . . . ?
C1' C2' C3' C4' -35.7(4) . . . . ?
C1' O4' C4' C5' 125.2(4) . . . . ?
C1' O4' C4' C3' -2.4(4) . . . . ?
O3' C3' C4' O4' -92.8(4) . . . . ?
C2' C3' C4' O4' 24.5(4) . . . . ?
O3' C3' C4' C5' 144.7(4) . . . . ?
C2' C3' C4' C5' -98.0(4) . . . . ?
P1 O5' C5' C4' 143.7(3) . . . . ?
O4' C4' C5' O5' -63.7(4) . . . . ?
C3' C4' C5' O5' 57.1(5) . . . . ?
C4 N3 C2 N1 -1.4(5) . . . . ?
K1X N3 C2 N1 -146.0(3) 1_566 . . . ?
K1 N3 C2 N1 -160.7(3) 1_566 . . . ?
C6 N1 C2 N3 3.6(6) . . . . ?
C2 N3 C4 N9 179.5(4) . . . . ?
K1X N3 C4 N9 -47.7(5) 1_566 . . . ?
K1 N3 C4 N9 -27.0(6) 1_566 . . . ?
C2 N3 C4 C5 -2.2(6) . . . . ?
K1X N3 C4 C5 130.6(4) 1_566 . . . ?
K1 N3 C4 C5 151.4(3) 1_566 . . . ?
C8 N9 C4 N3 177.8(4) . . . . ?
C1' N9 C4 N3 1.3(6) . . . . ?
C8 N9 C4 C5 -0.8(4) . . . . ?
C1' N9 C4 C5 -177.3(4) . . . . ?
N3 C4 C5 N7 -178.0(4) . . . . ?
N9 C4 C5 N7 0.6(4) . . . . ?
N3 C4 C5 C6 3.7(6) . . . . ?
N9 C4 C5 C6 -177.7(3) . . . . ?
C8 N7 C5 C4 -0.1(5) . . . . ?
C8 N7 C5 C6 177.9(4) . . . . ?
C2 N1 C6 N6 178.9(4) . . . . ?
C2 N1 C6 C5 -1.8(5) . . . . ?
C4 C5 C6 N6 177.8(4) . . . . ?
N7 C5 C6 N6 -0.1(7) . . . . ?
C4 C5 C6 N1 -1.4(5) . . . . ?
N7 C5 C6 N1 -179.3(4) . . . . ?
C5 N7 C8 N9 -0.4(5) . . . . ?
C4 N9 C8 N7 0.7(5) . . . . ?
C1' N9 C8 N7 177.3(4) . . . . ?

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
O23 H23 N7 0.84 1.96 2.794(5) 169.4 1_554
O2' H2O O1W 0.84 1.80 2.610(4) 161.7 .
O3' H3O O2W 0.84 1.95 2.770(8) 164.0 .
O3' H3O O2W 0.84 1.99 2.803(8) 161.4 2_675
N1 H1 O22 0.88 1.81 2.662(4) 161.3 3_557
N6 H61 O21 0.88 2.07 2.921(5) 162.6 3_557
N6 H62 O22 0.88 2.00 2.758(5) 143.1 1_556
C4' H4' O2' 1.00 2.58 3.519(5) 156.6 1_554
C5' H5'2 O1W 0.99 2.62 3.309(6) 126.9 2_664
C2 H2 O21 0.95 2.21 3.063(5) 149.3 1_566
C8 H8 O13 0.95 2.25 3.186(5) 168.0 .
O1W H1W O11 0.84 1.91 2.709(4) 159.3 2_666
O1W H2W O12 0.84 1.90 2.725(5) 168.3 2_665
O2W H4W O12 0.84 1.98 2.814(7) 176.1 1_565
O2W H3W O3W 0.84 2.08 2.845(8) 150.8 1_566
O2W H3W O3W 0.84 2.08 2.845(8) 150.8 2_666
O3W H5W O11 0.84 2.36 3.082(3) 144.9 .

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.069

