# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Y019_a
_database_code_depnum_ccdc_archive 'CCDC 2005558'
loop_
_audit_author_name
_audit_author_address
'Feng Yang'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2020-05-25 deposited with the CCDC.	2021-08-16 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         'C6 H4 K2 N10 O10'
_chemical_formula_sum            'C6 H4 K2 N10 O10'
_chemical_formula_weight         454.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.3408(7)
_cell_length_b                   18.3261(13)
_cell_length_c                   8.4021(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.452(2)
_cell_angle_gamma                90
_cell_volume                     1560.55(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7761
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.39

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.690
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5626
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source.type              microfocus
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15559
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3583
_reflns_number_gt                2884
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0405P)²+0.4865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3583
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
C1 C 0.36703(16) 0.43811(9) 0.25141(19) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.49329(16) 0.40701(9) 0.28067(19) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.52359(16) 0.39574(9) 0.4479(2) 0.0245(3) Uani 1 1 d . . . . .
C4 C 0.39302(17) 0.41407(9) 0.66839(19) 0.0261(4) Uani 1 1 d . . . . .
H4B H 0.475948 0.425565 0.746016 0.039 Uiso 1 1 d R U . . .
H4A H 0.326148 0.452765 0.672116 0.039 Uiso 1 1 d R U . . .
C5 C 0.34666(16) 0.33924(9) 0.69904(19) 0.0235(3) Uani 1 1 d . . . . .
C6 C 0.22522(16) 0.24803(9) 0.6869(2) 0.0265(4) Uani 1 1 d . . . . .
K1 K -0.28284(4) 0.20087(3) 0.38314(5) 0.04055(13) Uani 1 1 d . . . . .
K2 K 0.03693(4) 0.39669(2) 0.40841(5) 0.03742(13) Uani 1 1 d . . . . .
N1 N 0.31873(13) 0.44512(8) 0.38342(16) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.41663(13) 0.41992(8) 0.50269(15) 0.0233(3) Uani 1 1 d . . . . .
N3 N 0.22523(13) 0.31404(8) 0.62708(17) 0.0264(3) Uani 1 1 d . . . . .
N4 N 0.42061(14) 0.29470(8) 0.79655(19) 0.0339(4) Uani 1 1 d . . . . .
N5 N 0.28108(15) 0.45687(10) 0.09840(18) 0.0363(4) Uani 1 1 d . . . . .
N6 N 0.56984(14) 0.38460(8) 0.16598(17) 0.0297(3) Uani 1 1 d . . . . .
N7 N 0.62458(14) 0.36606(9) 0.55913(17) 0.0318(3) Uani 1 1 d . . . . .
N8 N 0.74439(14) 0.37960(9) 0.53294(19) 0.0332(4) Uani 1 1 d . . . . .
N9 N 0.13921(15) 0.19194(8) 0.6766(2) 0.0355(4) Uani 1 1 d . . . . .
N10 N 0.02656(16) 0.19853(9) 0.5693(2) 0.0387(4) Uani 1 1 d . . . . .
O1 O 0.20339(18) 0.50590(11) 0.0977(2) 0.0722(6) Uani 1 1 d . . . . .
O2 O 0.29193(16) 0.42154(10) -0.01957(16) 0.0554(4) Uani 1 1 d . . . . .
O3 O 0.57075(14) 0.42271(8) 0.04733(16) 0.0442(3) Uani 1 1 d . . . . .
O4 O 0.63043(15) 0.32706(8) 0.19055(17) 0.0457(4) Uani 1 1 d . . . . .
O5 O 0.76700(12) 0.41987(8) 0.42312(16) 0.0415(3) Uani 1 1 d . . . . .
O6 O 0.83673(14) 0.34956(10) 0.63013(19) 0.0569(4) Uani 1 1 d . . . . .
O7 O 0.33948(12) 0.23226(7) 0.79129(17) 0.0375(3) Uani 1 1 d . . . . .
O8 O -0.05643(16) 0.14997(10) 0.5782(2) 0.0680(5) Uani 1 1 d . . . . .
O9 O 0.00235(14) 0.24665(8) 0.46565(18) 0.0518(4) Uani 1 1 d . . . . .
O10 O 0.03895(15) 0.46611(9) 0.71860(18) 0.0527(4) Uani 1 1 d . . . . .
H10A H 0.094546 0.468180 0.804370 0.079 Uiso 1 1 d R U . . .
H10B H -0.020654 0.432880 0.733970 0.079 Uiso 1 1 d 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
C1 N1 1.310(2) . ?
C1 C2 1.401(2) . ?
C1 N5 1.452(2) . ?
C2 C3 1.393(2) . ?
C2 N6 1.424(2) . ?
C3 N2 1.354(2) . ?
C3 N7 1.368(2) . ?
C4 N2 1.464(2) . ?
C4 C5 1.492(2) . ?
C4 H4B 0.9915 . ?
C4 H4A 0.9953 . ?
C5 N4 1.294(2) . ?
C5 N3 1.362(2) . ?
C6 N3 1.310(2) . ?
C6 N9 1.351(2) . ?
C6 O7 1.356(2) . ?
K1 O8 2.7412(16) . ?
K1 O6 2.8188(16) 4_465 ?
K1 O4 2.8625(15) 1_455 ?
K1 O4 2.9424(14) 4_466 ?
K1 N7 2.9660(15) 4_465 ?
K1 N4 3.0090(15) 4_465 ?
K1 O9 3.0116(15) . ?
K1 O3 3.1864(15) 4_466 ?
K1 N8 3.3528(16) 4_465 ?
K1 N6 3.4438(15) 4_466 ?
K1 K1 4.5707(4) 4_566 ?
K1 K1 4.5707(4) 4_565 ?
K2 O10 2.7829(16) 3_566 ?
K2 O9 2.8262(15) . ?
K2 N3 2.8356(14) . ?
K2 O5 2.8504(13) 1_455 ?
K2 O8 2.8803(17) 4_565 ?
K2 N9 2.8927(16) 4_565 ?
K2 O10 2.8966(16) . ?
K2 N1 3.0930(14) . ?
K2 O6 3.1677(15) 1_455 ?
K2 N10 3.3247(17) 4_565 ?
K2 N8 3.4061(16) 1_455 ?
K2 K2 4.2141(9) 3_566 ?
K2 H10B 2.9873 . ?
N1 N2 1.3563(19) . ?
N4 O7 1.4143(19) . ?
N5 O1 1.205(2) . ?
N5 O2 1.208(2) . ?
N6 O3 1.2187(19) . ?
N6 O4 1.223(2) . ?
N7 N8 1.324(2) . ?
N8 O5 1.239(2) . ?
N8 O6 1.254(2) . ?
N9 N10 1.330(2) . ?
N10 O9 1.230(2) . ?
N10 O8 1.249(2) . ?
O10 H10A 0.8287 . ?
O10 H10B 0.8939 . ?

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
N1 C1 C2 112.95(14) . . ?
N1 C1 N5 117.21(15) . . ?
C2 C1 N5 129.58(15) . . ?
C3 C2 C1 104.63(14) . . ?
C3 C2 N6 126.59(15) . . ?
C1 C2 N6 128.51(15) . . ?
N2 C3 N7 117.53(15) . . ?
N2 C3 C2 105.01(14) . . ?
N7 C3 C2 137.40(16) . . ?
N2 C4 C5 110.57(13) . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 110.3 . . ?
N2 C4 H4A 103.0 . . ?
C5 C4 H4A 113.6 . . ?
H4B C4 H4A 110.1 . . ?
N4 C5 N3 116.37(15) . . ?
N4 C5 C4 121.30(15) . . ?
N3 C5 C4 122.32(15) . . ?
N3 C6 N9 136.76(16) . . ?
N3 C6 O7 112.25(14) . . ?
N9 C6 O7 110.93(14) . . ?
O8 K1 O6 83.62(6) . 4_465 ?
O8 K1 O4 138.37(5) . 1_455 ?
O6 K1 O4 88.49(5) 4_465 1_455 ?
O8 K1 O4 77.81(5) . 4_466 ?
O6 K1 O4 149.40(5) 4_465 4_466 ?
O4 K1 O4 121.39(4) 1_455 4_466 ?
O8 K1 N7 119.33(5) . 4_465 ?
O6 K1 N7 44.13(4) 4_465 4_465 ?
O4 K1 N7 78.90(4) 1_455 4_465 ?
O4 K1 N7 129.40(4) 4_466 4_465 ?
O8 K1 N4 149.56(5) . 4_465 ?
O6 K1 N4 113.89(4) 4_465 4_465 ?
O4 K1 N4 69.61(4) 1_455 4_465 ?
O4 K1 N4 75.13(4) 4_466 4_465 ?
N7 K1 N4 70.21(4) 4_465 4_465 ?
O8 K1 O9 43.62(4) . . ?
O6 K1 O9 73.07(4) 4_465 . ?
O4 K1 O9 95.03(4) 1_455 . ?
O4 K1 O9 107.55(4) 4_466 . ?
N7 K1 O9 116.70(4) 4_465 . ?
N4 K1 O9 162.28(4) 4_465 . ?
O8 K1 O3 85.53(4) . 4_466 ?
O6 K1 O3 114.25(4) 4_465 4_466 ?
O4 K1 O3 134.14(4) 1_455 4_466 ?
O4 K1 O3 40.75(4) 4_466 4_466 ?
N7 K1 O3 90.51(4) 4_465 4_466 ?
N4 K1 O3 64.84(4) 4_465 4_466 ?
O9 K1 O3 128.76(4) . 4_466 ?
O8 K1 N8 99.47(5) . 4_465 ?
O6 K1 N8 21.26(4) 4_465 4_465 ?
O4 K1 N8 86.03(4) 1_455 4_465 ?
O4 K1 N8 141.93(4) 4_466 4_465 ?
N7 K1 N8 23.17(4) 4_465 4_465 ?
N4 K1 N8 93.37(4) 4_465 4_465 ?
O9 K1 N8 94.33(4) . 4_465 ?
O3 K1 N8 101.37(4) 4_466 4_465 ?
O8 K1 N6 82.81(4) . 4_466 ?
O6 K1 N6 133.76(5) 4_465 4_466 ?
O4 K1 N6 128.73(4) 1_455 4_466 ?
O4 K1 N6 20.18(4) 4_466 4_466 ?
N7 K1 N6 109.81(4) 4_465 4_466 ?
N4 K1 N6 67.04(4) 4_465 4_466 ?
O9 K1 N6 121.00(4) . 4_466 ?
O3 K1 N6 20.72(3) 4_466 4_466 ?
N8 K1 N6 122.09(4) 4_465 4_466 ?
O8 K1 K1 74.95(5) . 4_566 ?
O6 K1 K1 154.47(3) 4_465 4_566 ?
O4 K1 K1 98.29(3) 1_455 4_566 ?
O4 K1 K1 37.45(3) 4_466 4_566 ?
N7 K1 K1 161.38(3) 4_465 4_566 ?
N4 K1 K1 91.47(3) 4_465 4_566 ?
O9 K1 K1 81.80(3) . 4_566 ?
O3 K1 K1 78.19(2) 4_466 4_566 ?
N8 K1 K1 174.41(3) 4_465 4_566 ?
N6 K1 K1 57.60(3) 4_466 4_566 ?
O8 K1 K1 121.86(4) . 4_565 ?
O6 K1 K1 49.91(4) 4_465 4_565 ?
O4 K1 K1 38.68(3) 1_455 4_565 ?
O4 K1 K1 158.59(3) 4_466 4_565 ?
N7 K1 K1 51.55(3) 4_465 4_565 ?
N4 K1 K1 87.31(3) 4_465 4_565 ?
O9 K1 K1 85.59(3) . 4_565 ?
O3 K1 K1 139.87(3) 4_466 4_565 ?
N8 K1 K1 49.56(3) 4_465 4_565 ?
N6 K1 K1 153.40(3) 4_466 4_565 ?
K1 K1 K1 133.60(2) 4_566 4_565 ?
O10 K2 O9 155.33(4) 3_566 . ?
O10 K2 N3 146.74(4) 3_566 . ?
O9 K2 N3 57.58(4) . . ?
O10 K2 O5 71.21(4) 3_566 1_455 ?
O9 K2 O5 88.83(4) . 1_455 ?
N3 K2 O5 127.15(4) . 1_455 ?
O10 K2 O8 83.33(5) 3_566 4_565 ?
O9 K2 O8 81.12(5) . 4_565 ?
N3 K2 O8 121.42(4) . 4_565 ?
O5 K2 O8 86.69(4) 1_455 4_565 ?
O10 K2 N9 111.23(5) 3_566 4_565 ?
O9 K2 N9 69.14(5) . 4_565 ?
N3 K2 N9 80.82(4) . 4_565 ?
O5 K2 N9 127.23(4) 1_455 4_565 ?
O8 K2 N9 44.13(4) 4_565 4_565 ?
O10 K2 O10 84.22(5) 3_566 . ?
O9 K2 O10 104.64(5) . . ?
N3 K2 O10 76.72(4) . . ?
O5 K2 O10 74.20(4) 1_455 . ?
O8 K2 O10 159.75(4) 4_565 . ?
N9 K2 O10 156.09(4) 4_565 . ?
O10 K2 N1 84.97(4) 3_566 . ?
O9 K2 N1 116.33(4) . . ?
N3 K2 N1 70.26(4) . . ?
O5 K2 N1 154.71(4) 1_455 . ?
O8 K2 N1 99.20(5) 4_565 . ?
N9 K2 N1 68.91(4) 4_565 . ?
O10 K2 N1 95.54(4) . . ?
O10 K2 O6 107.72(4) 3_566 1_455 ?
O9 K2 O6 61.00(5) . 1_455 ?
N3 K2 O6 85.31(4) . 1_455 ?
O5 K2 O6 41.85(4) 1_455 1_455 ?
O8 K2 O6 110.63(5) 4_565 1_455 ?
N9 K2 O6 127.73(5) 4_565 1_455 ?
O10 K2 O6 58.62(5) . 1_455 ?
N1 K2 O6 148.51(4) . 1_455 ?
O10 K2 N10 100.77(4) 3_566 4_565 ?
O9 K2 N10 69.61(5) . 4_565 ?
N3 K2 N10 100.14(4) . 4_565 ?
O5 K2 N10 104.49(4) 1_455 4_565 ?
O8 K2 N10 21.74(4) 4_565 4_565 ?
N9 K2 N10 23.39(4) 4_565 4_565 ?
O10 K2 N10 174.21(5) . 4_565 ?
N1 K2 N10 87.88(4) . 4_565 ?
O6 K2 N10 116.57(5) 1_455 4_565 ?
O10 K2 N8 90.05(4) 3_566 1_455 ?
O9 K2 N8 73.03(4) . 1_455 ?
N3 K2 N8 106.82(4) . 1_455 ?
O5 K2 N8 20.48(4) 1_455 1_455 ?
O8 K2 N8 96.91(5) 4_565 1_455 ?
N9 K2 N8 128.39(4) 4_565 1_455 ?
O10 K2 N8 67.18(4) . 1_455 ?
N1 K2 N8 162.45(4) . 1_455 ?
O6 K2 N8 21.60(3) 1_455 1_455 ?
N10 K2 N8 109.61(4) 4_565 1_455 ?
O10 K2 K2 43.15(3) 3_566 3_566 ?
O9 K2 K2 140.70(4) . 3_566 ?
N3 K2 K2 113.22(3) . 3_566 ?
O5 K2 K2 66.43(3) 1_455 3_566 ?
O8 K2 K2 124.62(4) 4_565 3_566 ?
N9 K2 K2 150.17(4) 4_565 3_566 ?
O10 K2 K2 41.07(3) . 3_566 ?
N1 K2 K2 90.48(3) . 3_566 ?
O6 K2 K2 80.98(4) 1_455 3_566 ?
N10 K2 K2 143.83(3) 4_565 3_566 ?
N8 K2 K2 74.57(3) 1_455 3_566 ?
O10 K2 H10B 93.3 3_566 . ?
O9 K2 H10B 90.3 . . ?
N3 K2 H10B 76.2 . . ?
O5 K2 H10B 63.4 1_455 . ?
O8 K2 H10B 149.1 4_565 . ?
N9 K2 H10B 155.1 4_565 . ?
O10 K2 H10B 17.4 . . ?
N1 K2 H10B 111.1 . . ?
O6 K2 H10B 41.4 1_455 . ?
N10 K2 H10B 157.4 4_565 . ?
N8 K2 H10B 52.3 1_455 . ?
K2 K2 H10B 51.9 3_566 . ?
C1 N1 N2 103.77(13) . . ?
C1 N1 K2 123.51(10) . . ?
N2 N1 K2 115.29(9) . . ?
C3 N2 N1 113.61(13) . . ?
C3 N2 C4 126.93(14) . . ?
N1 N2 C4 119.11(13) . . ?
C6 N3 C5 102.31(14) . . ?
C6 N3 K2 133.59(11) . . ?
C5 N3 K2 124.10(11) . . ?
C5 N4 O7 102.61(13) . . ?
C5 N4 K1 125.59(11) . 4_666 ?
O7 N4 K1 126.81(9) . 4_666 ?
O1 N5 O2 124.52(17) . . ?
O1 N5 C1 118.12(16) . . ?
O2 N5 C1 117.36(16) . . ?
O3 N6 O4 123.04(15) . . ?
O3 N6 C2 118.95(15) . . ?
O4 N6 C2 118.00(14) . . ?
O3 N6 K1 67.66(9) . 4_665 ?
O4 N6 K1 56.11(9) . 4_665 ?
C2 N6 K1 168.49(11) . 4_665 ?
N8 N7 C3 115.12(14) . . ?
N8 N7 K1 95.04(10) . 4_666 ?
C3 N7 K1 148.73(11) . 4_666 ?
O5 N8 O6 120.96(15) . . ?
O5 N8 N7 123.80(15) . . ?
O6 N8 N7 115.22(15) . . ?
O5 N8 K1 167.51(12) . 4_666 ?
O6 N8 K1 54.62(9) . 4_666 ?
N7 N8 K1 61.79(9) . 4_666 ?
O5 N8 K2 53.58(8) . 1_655 ?
O6 N8 K2 68.43(10) . 1_655 ?
N7 N8 K2 170.29(12) . 1_655 ?
K1 N8 K2 122.99(5) 4_666 1_655 ?
N10 N9 C6 116.83(15) . . ?
N10 N9 K2 96.85(10) . 4_566 ?
C6 N9 K2 135.10(12) . 4_566 ?
O9 N10 O8 120.52(15) . . ?
O9 N10 N9 124.97(15) . . ?
O8 N10 N9 114.49(15) . . ?
O9 N10 K2 161.94(14) . 4_566 ?
O8 N10 K2 58.68(10) . 4_566 ?
N9 N10 K2 59.75(9) . 4_566 ?
N6 O3 K1 91.63(10) . 4_665 ?
N6 O4 K1 152.19(11) . 1_655 ?
N6 O4 K1 103.71(10) . 4_665 ?
K1 O4 K1 103.87(4) 1_655 4_665 ?
N8 O5 K2 105.94(10) . 1_655 ?
N8 O6 K1 104.11(11) . 4_666 ?
N8 O6 K2 89.97(10) . 1_655 ?
K1 O6 K2 165.62(5) 4_666 1_655 ?
C6 O7 N4 106.45(12) . . ?
N10 O8 K1 103.71(11) . . ?
N10 O8 K2 99.58(11) . 4_566 ?
K1 O8 K2 139.47(8) . 4_566 ?
N10 O9 K2 143.45(12) . . ?
N10 O9 K1 90.89(10) . . ?
K2 O9 K1 112.52(5) . . ?
K2 O10 K2 95.78(5) 3_566 . ?
K2 O10 H10A 112.7 3_566 . ?
K2 O10 H10A 133.0 . . ?
K2 O10 H10B 121.4 3_566 . ?
K2 O10 H10B 87.1 . . ?
H10A O10 H10B 106.5 . . ?

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
N1 C1 C2 C3 -1.18(19) . . . . ?
N5 C1 C2 C3 -175.22(17) . . . . ?
N1 C1 C2 N6 173.06(16) . . . . ?
N5 C1 C2 N6 -1.0(3) . . . . ?
C1 C2 C3 N2 0.20(17) . . . . ?
N6 C2 C3 N2 -174.18(15) . . . . ?
C1 C2 C3 N7 177.19(19) . . . . ?
N6 C2 C3 N7 2.8(3) . . . . ?
N2 C4 C5 N4 110.22(18) . . . . ?
N2 C4 C5 N3 -69.89(19) . . . . ?
C2 C1 N1 N2 1.60(19) . . . . ?
N5 C1 N1 N2 176.45(14) . . . . ?
C2 C1 N1 K2 -132.01(12) . . . . ?
N5 C1 N1 K2 42.8(2) . . . . ?
N7 C3 N2 N1 -176.91(14) . . . . ?
C2 C3 N2 N1 0.80(18) . . . . ?
N7 C3 N2 C4 -3.8(2) . . . . ?
C2 C3 N2 C4 173.86(15) . . . . ?
C1 N1 N2 C3 -1.49(18) . . . . ?
K2 N1 N2 C3 136.62(11) . . . . ?
C1 N1 N2 C4 -175.14(14) . . . . ?
K2 N1 N2 C4 -37.04(16) . . . . ?
C5 C4 N2 C3 -79.1(2) . . . . ?
C5 C4 N2 N1 93.60(17) . . . . ?
N9 C6 N3 C5 177.3(2) . . . . ?
O7 C6 N3 C5 0.30(18) . . . . ?
N9 C6 N3 K2 -2.0(3) . . . . ?
O7 C6 N3 K2 -179.06(11) . . . . ?
N4 C5 N3 C6 0.21(19) . . . . ?
C4 C5 N3 C6 -179.69(15) . . . . ?
N4 C5 N3 K2 179.65(12) . . . . ?
C4 C5 N3 K2 -0.2(2) . . . . ?
N3 C5 N4 O7 -0.58(19) . . . . ?
C4 C5 N4 O7 179.31(14) . . . . ?
N3 C5 N4 K1 155.64(11) . . . 4_666 ?
C4 C5 N4 K1 -24.5(2) . . . 4_666 ?
N1 C1 N5 O1 33.9(2) . . . . ?
C2 C1 N5 O1 -152.2(2) . . . . ?
N1 C1 N5 O2 -145.44(17) . . . . ?
C2 C1 N5 O2 28.4(3) . . . . ?
C3 C2 N6 O3 -146.35(17) . . . . ?
C1 C2 N6 O3 40.6(3) . . . . ?
C3 C2 N6 O4 34.7(2) . . . . ?
C1 C2 N6 O4 -138.37(18) . . . . ?
C3 C2 N6 K1 91.0(6) . . . 4_665 ?
C1 C2 N6 K1 -82.0(6) . . . 4_665 ?
N2 C3 N7 N8 -144.45(16) . . . . ?
C2 C3 N7 N8 38.8(3) . . . . ?
N2 C3 N7 K1 19.1(3) . . . 4_666 ?
C2 C3 N7 K1 -157.65(17) . . . 4_666 ?
C3 N7 N8 O5 4.5(3) . . . . ?
K1 N7 N8 O5 -166.96(15) 4_666 . . . ?
C3 N7 N8 O6 -176.70(16) . . . . ?
K1 N7 N8 O6 11.80(17) 4_666 . . . ?
C3 N7 N8 K1 171.50(17) . . . 4_666 ?
N3 C6 N9 N10 7.5(3) . . . . ?
O7 C6 N9 N10 -175.42(16) . . . . ?
N3 C6 N9 K2 -126.65(19) . . . 4_566 ?
O7 C6 N9 K2 50.4(2) . . . 4_566 ?
C6 N9 N10 O9 9.9(3) . . . . ?
K2 N9 N10 O9 159.26(18) 4_566 . . . ?
C6 N9 N10 O8 -171.40(18) . . . . ?
K2 N9 N10 O8 -22.04(19) 4_566 . . . ?
C6 N9 N10 K2 -149.35(18) . . . 4_566 ?
O4 N6 O3 K1 9.39(17) . . . 4_665 ?
C2 N6 O3 K1 -169.53(13) . . . 4_665 ?
O3 N6 O4 K1 177.01(18) . . . 1_655 ?
C2 N6 O4 K1 -4.1(3) . . . 1_655 ?
K1 N6 O4 K1 -172.5(3) 4_665 . . 1_655 ?
O3 N6 O4 K1 -10.47(19) . . . 4_665 ?
C2 N6 O4 K1 168.46(12) . . . 4_665 ?
O6 N8 O5 K2 12.8(2) . . . 1_655 ?
N7 N8 O5 K2 -168.57(14) . . . 1_655 ?
K1 N8 O5 K2 78.3(5) 4_666 . . 1_655 ?
O5 N8 O6 K1 166.03(14) . . . 4_666 ?
N7 N8 O6 K1 -12.76(18) . . . 4_666 ?
K2 N8 O6 K1 177.04(10) 1_655 . . 4_666 ?
O5 N8 O6 K2 -11.01(17) . . . 1_655 ?
N7 N8 O6 K2 170.20(14) . . . 1_655 ?
K1 N8 O6 K2 -177.04(10) 4_666 . . 1_655 ?
N3 C6 O7 N4 -0.65(19) . . . . ?
N9 C6 O7 N4 -178.46(14) . . . . ?
C5 N4 O7 C6 0.71(18) . . . . ?
K1 N4 O7 C6 -155.12(11) 4_666 . . . ?
O9 N10 O8 K1 -12.4(2) . . . . ?
N9 N10 O8 K1 168.89(13) . . . . ?
K2 N10 O8 K1 146.58(13) 4_566 . . . ?
O9 N10 O8 K2 -158.93(16) . . . 4_566 ?
N9 N10 O8 K2 22.30(19) . . . 4_566 ?
O8 N10 O9 K2 142.54(19) . . . . ?
N9 N10 O9 K2 -38.8(3) . . . . ?
K2 N10 O9 K2 60.5(5) 4_566 . . . ?
O8 N10 O9 K1 10.9(2) . . . . ?
N9 N10 O9 K1 -170.47(18) . . . . ?
K2 N10 O9 K1 -71.1(4) 4_566 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4B O3 0.99 2.53 3.349(2) 140.1 1_556 yes
C4 H4A O5 1.00 2.59 3.476(2) 148.3 3_666 yes
O10 H10A O1 0.83 2.59 3.379(2) 159.1 1_556 yes
O10 H10A O2 0.83 2.43 3.173(2) 150.3 1_556 yes

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_YF_052_a
_database_code_depnum_ccdc_archive 'CCDC 2089156'
loop_
_audit_author_name
_audit_author_address
'Feng Yang'
;Nanjing University Of Science And Technology
China
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-08-16 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         'C6 H5 N9 O7, H2 O'
_chemical_formula_sum            'C6 H7 N9 O8'
_chemical_formula_weight         333.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.8296(8)
_cell_length_b                   22.796(3)
_cell_length_c                   7.4593(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.117(3)
_cell_angle_gamma                90
_cell_volume                     1265.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2568
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      22.88

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            12417
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2867
_reflns_number_gt                1434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0805P)²+0.8965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2867
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1960
_refine_ls_wR_factor_gt          0.1590
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
C1 C 0.3181(5) 0.28099(17) 0.0018(5) 0.0472(10) Uani 1 1 d . . . . .
C2 C 0.1389(5) 0.26734(16) -0.0417(5) 0.0475(10) Uani 1 1 d . . . . .
C3 C 0.0524(5) 0.32139(16) -0.0574(5) 0.0474(10) Uani 1 1 d . . . . .
C4 C 0.1694(5) 0.42499(15) -0.0034(5) 0.0421(9) Uani 1 1 d . . . . .
H4A H 0.053426 0.438577 -0.083744 0.050 Uiso 1 1 calc R U . . .
H4B H 0.262061 0.445120 -0.040826 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1888(4) 0.43894(14) 0.1973(5) 0.0330(8) Uani 1 1 d . . . . .
C6 C 0.3052(4) 0.44738(14) 0.4892(5) 0.0340(8) Uani 1 1 d . . . . .
N1 N 0.1845(4) 0.36172(12) -0.0270(4) 0.0365(7) Uani 1 1 d . . . . .
N2 N 0.3497(4) 0.33731(15) 0.0125(4) 0.0485(8) Uani 1 1 d . . . . .
N3 N 0.0535(4) 0.45546(14) 0.2494(4) 0.0465(8) Uani 1 1 d . . . . .
N4 N 0.3471(3) 0.43320(11) 0.3392(3) 0.0296(6) Uani 1 1 d . . . . .
H4 H 0.450036 0.422698 0.331496 0.036 Uiso 1 1 calc R U . . .
N5 N 0.3890(4) 0.45224(13) 0.6765(4) 0.0436(8) Uani 1 1 d . . . . .
N6 N 0.5619(5) 0.43962(13) 0.7349(4) 0.0447(8) Uani 1 1 d . . . . .
N8 N 0.0538(8) 0.21277(18) -0.0617(7) 0.0716(12) Uani 1 1 d . . . . .
N9 N -0.1196(5) 0.33481(18) -0.0933(7) 0.0951(16) Uani 1 1 d . . . . .
H9A H -0.152235 0.370946 -0.098109 0.114 Uiso 1 1 calc R U . . .
H9B H -0.198597 0.307382 -0.111639 0.114 Uiso 1 1 calc R U . . .
O3A O 0.1204(12) 0.1712(3) -0.105(4) 0.097(6) Uani 0.59(4) 1 d . . P A 1
O4A O -0.097(2) 0.2086(6) -0.049(4) 0.099(5) Uani 0.59(4) 1 d . . P A 1
O3B O 0.155(3) 0.1722(5) 0.025(5) 0.098(7) Uani 0.41(4) 1 d . . P A 2
O4B O -0.115(4) 0.2154(10) -0.154(5) 0.122(7) Uani 0.41(4) 1 d . . P A 2
O5 O 0.1303(3) 0.46176(11) 0.4470(3) 0.0479(7) Uani 1 1 d . . . . .
O6 O 0.6518(3) 0.42583(12) 0.6317(4) 0.0522(7) Uani 1 1 d . . . . .
O7 O 0.6384(4) 0.44315(14) 0.9092(4) 0.0721(9) Uani 1 1 d . . . . .
O8 O 0.6885(4) 0.40339(14) 0.2797(4) 0.0725(9) Uani 1 1 d . . . . .
H8A H 0.709240 0.404844 0.174509 0.109 Uiso 1 1 d R U . . .
H8B H 0.775744 0.383821 0.350950 0.109 Uiso 1 1 d R U . . .
N7 N 0.4708(7) 0.2417(3) 0.0358(9) 0.0957(16) Uani 1 1 d . . . . .
O1A O 0.585(2) 0.2519(9) -0.013(3) 0.222(12) Uani 0.547(13) 1 d . . P B 1
O2A O 0.4674(11) 0.1991(4) 0.1462(16) 0.128(5) Uani 0.547(13) 1 d . . P B 1
O1B O 0.630(2) 0.2664(7) 0.1191(19) 0.137(7) Uani 0.453(13) 1 d . . P B 2
O2B O 0.4676(14) 0.2022(4) -0.0623(14) 0.091(4) Uani 0.453(13) 1 d . . P B 2


_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
C1 N2 1.305(5) . ?
C1 C2 1.374(5) . ?
C1 N7 1.452(6) . ?
C2 C3 1.393(5) . ?
C2 N8 1.397(6) . ?
C3 N9 1.325(5) . ?
C3 N1 1.350(5) . ?
C4 N1 1.462(4) . ?
C4 C5 1.491(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.293(4) . ?
C5 N4 1.363(4) . ?
C6 N4 1.301(4) . ?
C6 O5 1.347(4) . ?
C6 N5 1.351(4) . ?
N1 N2 1.354(4) . ?
N3 O5 1.415(4) . ?
N4 H4 0.8600 . ?
N5 N6 1.319(4) . ?
N6 O6 1.235(4) . ?
N6 O7 1.254(4) . ?
N8 O3A 1.174(12) . ?
N8 O4A 1.215(14) . ?
N8 O3B 1.26(2) . ?
N8 O4B 1.29(3) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8498 . ?
N7 O1A 1.086(13) . ?
N7 O2B 1.156(9) . ?
N7 O2A 1.279(10) . ?
N7 O1B 1.333(17) . ?

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
N2 C1 C2 113.4(3) . . ?
N2 C1 N7 117.8(4) . . ?
C2 C1 N7 128.8(4) . . ?
C1 C2 C3 104.7(3) . . ?
C1 C2 N8 130.2(4) . . ?
C3 C2 N8 125.1(4) . . ?
N9 C3 N1 123.7(4) . . ?
N9 C3 C2 131.2(4) . . ?
N1 C3 C2 105.1(3) . . ?
N1 C4 C5 110.1(3) . . ?
N1 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 N4 115.2(3) . . ?
N3 C5 C4 121.8(3) . . ?
N4 C5 C4 123.0(3) . . ?
N4 C6 O5 111.7(3) . . ?
N4 C6 N5 137.6(3) . . ?
O5 C6 N5 110.7(3) . . ?
C3 N1 N2 112.8(3) . . ?
C3 N1 C4 127.3(3) . . ?
N2 N1 C4 119.2(3) . . ?
C1 N2 N1 103.9(3) . . ?
C5 N3 O5 102.7(3) . . ?
C6 N4 C5 103.5(3) . . ?
C6 N4 H4 128.3 . . ?
C5 N4 H4 128.3 . . ?
N6 N5 C6 116.2(3) . . ?
O6 N6 O7 118.8(3) . . ?
O6 N6 N5 125.1(3) . . ?
O7 N6 N5 116.0(3) . . ?
O3A N8 O4A 118.9(9) . . ?
O3B N8 O4B 133.4(18) . . ?
O3A N8 C2 120.6(7) . . ?
O4A N8 C2 120.2(7) . . ?
O3B N8 C2 113.2(12) . . ?
O4B N8 C2 113.1(11) . . ?
C3 N9 H9A 120.0 . . ?
C3 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C6 O5 N3 106.9(2) . . ?
H8A O8 H8B 104.5 . . ?
O1A N7 O2A 124.1(10) . . ?
O2B N7 O1B 117.2(9) . . ?
O1A N7 C1 121.8(11) . . ?
O2B N7 C1 121.0(7) . . ?
O2A N7 C1 113.6(6) . . ?
O1B N7 C1 114.9(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4B N5 0.97 2.60 3.405(5) 140.5 1_554 yes
N4 H4 O8 0.86 2.07 2.923(4) 172.5 . yes
N9 H9A N6 0.86 2.70 3.403(5) 140.2 1_454 yes
N9 H9A O6 0.86 2.46 3.072(5) 128.5 1_454 yes
N9 H9A O7 0.86 2.34 3.117(5) 151.1 1_454 yes
N9 H9B O4A^a 0.86 2.39 2.895(14) 118.3 . yes
N9 H9B O4B^b 0.86 2.25 2.76(2) 118.3 . yes
N9 H9B O1A^a 0.86 2.41 3.188(18) 150.8 1_455 yes
N9 H9B O1B^b 0.86 2.66 3.27(2) 129.4 1_455 yes
N9 H9B O1B^b 0.86 2.64 3.340(14) 138.9 4_465 yes
O8 H8A O7 0.85 2.07 2.818(4) 145.7 1_554 yes
O8 H8B O4A^a 0.85 2.35 3.105(14) 148.0 4_666 yes
O8 H8B O4B^b 0.85 2.42 3.08(2) 134.4 4_666 yes

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_YF_040_a
_database_code_depnum_ccdc_archive 'CCDC 2045198'
loop_
_audit_author_name
_audit_author_address
'Feng Yang'
;Nanjing University Of Science And Technology
China
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-08-16 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         'C6 H4 K N9 O7, H2 O'
_chemical_formula_sum            'C6 H6 K N9 O8'
_chemical_formula_weight         371.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1587(6)
_cell_length_b                   8.4966(7)
_cell_length_c                   11.1631(10)
_cell_angle_alpha                97.197(3)
_cell_angle_beta                 99.588(3)
_cell_angle_gamma                90.474(3)
_cell_volume                     663.94(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4561
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_F_000             376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.470
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            10026
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3035
_reflns_number_gt                2246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0497P)²+0.7319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3035
_refine_ls_number_parameters     223
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_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 1.16431(9) 0.23305(8) 0.01669(6) 0.0467(2) Uani 1 1 d . . . . .
C1 C 0.2434(5) 0.0852(3) 0.3449(3) 0.0436(7) Uani 1 1 d . . . . .
H1A H 0.139454 0.026672 0.290141 0.052 Uiso 1 1 calc R U . . .
H1B H 0.257692 0.044097 0.423077 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4206(4) 0.0616(3) 0.2930(2) 0.0384(6) Uani 1 1 d . . . . .
C3 C 0.6189(4) 0.0730(3) 0.1772(3) 0.0409(7) Uani 1 1 d . . . . .
C4 C 0.0890(4) 0.4656(3) 0.3056(2) 0.0336(6) Uani 1 1 d . . . . .
C5 C 0.1859(4) 0.5060(3) 0.4263(2) 0.0317(5) Uani 1 1 d . . . . .
C6 C 0.2593(4) 0.3616(3) 0.4602(2) 0.0326(6) Uani 1 1 d . . . . .
N1 N 0.5565(4) -0.0216(3) 0.3417(2) 0.0553(7) Uani 1 1 d . . . . .
N2 N 0.4509(3) 0.1237(3) 0.1910(2) 0.0358(5) Uani 1 1 d . . . . .
N3 N 0.7365(4) 0.0811(3) 0.0942(3) 0.0516(7) Uani 1 1 d . . . . .
N4 N 0.6865(4) 0.1749(3) 0.0089(3) 0.0516(7) Uani 1 1 d . . . . .
N5 N 0.1996(3) 0.2529(2) 0.36191(19) 0.0351(5) Uani 1 1 d . . . . .
N6 N 0.0965(3) 0.3151(3) 0.2664(2) 0.0366(5) Uani 1 1 d . . . . .
N7 N -0.0146(4) 0.5609(3) 0.2191(2) 0.0445(6) Uani 1 1 d . . . . .
N8 N 0.2122(3) 0.6500(3) 0.5050(2) 0.0433(6) Uani 1 1 d . . . . .
N9 N 0.3661(4) 0.3286(3) 0.5621(2) 0.0442(6) Uani 1 1 d . . . . .
H9A H 0.401535 0.233085 0.568400 0.053 Uiso 1 1 calc R U . . .
H9B H 0.400141 0.402623 0.621933 0.053 Uiso 1 1 calc R U . . .
O1 O 0.6931(3) -0.0160(3) 0.2644(2) 0.0591(6) Uani 1 1 d . . . . .
O2 O 0.7924(3) 0.1756(3) -0.0693(2) 0.0740(8) Uani 1 1 d . . . . .
O3 O 0.5446(3) 0.2580(3) 0.0028(2) 0.0591(6) Uani 1 1 d . . . . .
O4 O -0.0721(5) 0.4988(3) 0.1171(3) 0.0997(12) Uani 1 1 d . . . . .
O5 O -0.0367(7) 0.6942(4) 0.2479(3) 0.1381(19) Uani 1 1 d . . . . .
O6 O 0.1464(5) 0.7693(3) 0.4701(3) 0.1083(13) Uani 1 1 d . . . . .
O7 O 0.3003(3) 0.6471(3) 0.6088(2) 0.0545(6) Uani 1 1 d . . . . .
O8 O 1.4374(5) 0.5210(3) 0.1858(3) 0.0771(8) Uani 1 1 d D . . . .
H8A H 1.512(6) 0.455(4) 0.156(4) 0.116 Uiso 1 1 d D U . . .
H8B H 1.425(7) 0.596(4) 0.142(4) 0.116 Uiso 1 1 d D 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 O2 2.694(3) . ?
K1 O3 2.760(2) 1_655 ?
K1 N2 2.831(2) 1_655 ?
K1 O4 2.899(3) 2_665 ?
K1 N6 2.908(2) 1_655 ?
K1 N3 2.942(3) 2_755 ?
K1 O4 3.046(3) 1_655 ?
K1 O5 3.084(3) 2_665 ?
K1 O8 3.302(3) . ?
K1 N7 3.375(2) 2_665 ?
K1 K1 4.5323(15) 2_755 ?
C1 N5 1.457(3) . ?
C1 C2 1.485(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.294(3) . ?
C2 N2 1.361(4) . ?
C3 N2 1.307(3) . ?
C3 O1 1.349(3) . ?
C3 N3 1.358(4) . ?
C4 N6 1.304(3) . ?
C4 C5 1.408(4) . ?
C4 N7 1.451(3) . ?
C5 N8 1.406(3) . ?
C5 C6 1.409(3) . ?
C6 N9 1.323(3) . ?
C6 N5 1.350(3) . ?
N1 O1 1.412(4) . ?
N3 N4 1.323(4) . ?
N4 O3 1.240(3) . ?
N4 O2 1.248(3) . ?
N5 N6 1.359(3) . ?
N7 O5 1.158(4) . ?
N7 O4 1.198(4) . ?
N8 O6 1.203(3) . ?
N8 O7 1.227(3) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
O8 H8A 0.853(19) . ?
O8 H8B 0.850(19) . ?

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
O2 K1 O3 156.20(8) . 1_655 ?
O2 K1 N2 138.26(8) . 1_655 ?
O3 K1 N2 57.44(7) 1_655 1_655 ?
O2 K1 O4 78.62(10) . 2_665 ?
O3 K1 O4 92.79(9) 1_655 2_665 ?
N2 K1 O4 141.52(8) 1_655 2_665 ?
O2 K1 N6 92.18(7) . 1_655 ?
O3 K1 N6 111.62(7) 1_655 1_655 ?
N2 K1 N6 67.71(6) 1_655 1_655 ?
O4 K1 N6 108.81(8) 2_665 1_655 ?
O2 K1 N3 92.08(8) . 2_755 ?
O3 K1 N3 74.43(7) 1_655 2_755 ?
N2 K1 N3 74.12(7) 1_655 2_755 ?
O4 K1 N3 124.53(9) 2_665 2_755 ?
N6 K1 N3 126.25(8) 1_655 2_755 ?
O2 K1 O4 69.02(8) . 1_655 ?
O3 K1 O4 125.55(9) 1_655 1_655 ?
N2 K1 O4 115.39(7) 1_655 1_655 ?
O4 K1 O4 59.83(13) 2_665 1_655 ?
N6 K1 O4 51.40(7) 1_655 1_655 ?
N3 K1 O4 160.01(9) 2_755 1_655 ?
O2 K1 O5 65.73(12) . 2_665 ?
O3 K1 O5 93.40(11) 1_655 2_665 ?
N2 K1 O5 147.99(10) 1_655 2_665 ?
O4 K1 O5 40.01(8) 2_665 2_665 ?
N6 K1 O5 142.58(8) 1_655 2_665 ?
N3 K1 O5 86.18(8) 2_755 2_665 ?
O4 K1 O5 91.56(8) 1_655 2_665 ?
O2 K1 O8 137.80(8) . . ?
O3 K1 O8 59.10(7) 1_655 . ?
N2 K1 O8 66.49(7) 1_655 . ?
O4 K1 O8 77.61(8) 2_665 . ?
N6 K1 O8 63.79(6) 1_655 . ?
N3 K1 O8 130.10(7) 2_755 . ?
O4 K1 O8 68.93(8) 1_655 . ?
O5 K1 O8 112.12(10) 2_665 . ?
O2 K1 N7 68.91(8) . 2_665 ?
O3 K1 N7 95.59(7) 1_655 2_665 ?
N2 K1 N7 152.47(7) 1_655 2_665 ?
O4 K1 N7 20.25(7) 2_665 2_665 ?
N6 K1 N7 125.35(6) 1_655 2_665 ?
N3 K1 N7 105.95(7) 2_755 2_665 ?
O4 K1 N7 74.08(7) 1_655 2_665 ?
O5 K1 N7 20.01(7) 2_665 2_665 ?
O8 K1 N7 96.19(7) . 2_665 ?
O2 K1 K1 52.59(7) . 2_755 ?
O3 K1 K1 124.30(6) 1_655 2_755 ?
N2 K1 K1 90.05(5) 1_655 2_755 ?
O4 K1 K1 128.35(6) 2_665 2_755 ?
N6 K1 K1 90.79(5) 1_655 2_755 ?
N3 K1 K1 52.31(6) 2_755 2_755 ?
O4 K1 K1 108.56(7) 1_655 2_755 ?
O5 K1 K1 97.67(9) 2_665 2_755 ?
O8 K1 K1 150.05(5) . 2_755 ?
N7 K1 K1 112.10(5) 2_665 2_755 ?
N5 C1 C2 110.9(2) . . ?
N5 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N5 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 N2 115.4(3) . . ?
N1 C2 C1 121.7(3) . . ?
N2 C2 C1 122.8(2) . . ?
N2 C3 O1 112.7(3) . . ?
N2 C3 N3 136.4(3) . . ?
O1 C3 N3 110.8(2) . . ?
N6 C4 C5 112.8(2) . . ?
N6 C4 N7 115.5(2) . . ?
C5 C4 N7 131.6(2) . . ?
N8 C5 C4 132.6(2) . . ?
N8 C5 C6 123.2(2) . . ?
C4 C5 C6 104.2(2) . . ?
N9 C6 N5 123.9(2) . . ?
N9 C6 C5 131.1(2) . . ?
N5 C6 C5 105.0(2) . . ?
C2 N1 O1 103.5(2) . . ?
C3 N2 C2 102.6(2) . . ?
C3 N2 K1 129.11(18) . 1_455 ?
C2 N2 K1 125.00(18) . 1_455 ?
N4 N3 C3 116.8(2) . . ?
N4 N3 K1 110.62(18) . 2_755 ?
C3 N3 K1 113.02(19) . 2_755 ?
O3 N4 O2 119.9(3) . . ?
O3 N4 N3 124.4(3) . . ?
O2 N4 N3 115.7(3) . . ?
C6 N5 N6 113.5(2) . . ?
C6 N5 C1 128.1(2) . . ?
N6 N5 C1 118.3(2) . . ?
C4 N6 N5 104.5(2) . . ?
C4 N6 K1 116.99(16) . 1_455 ?
N5 N6 K1 121.65(15) . 1_455 ?
O5 N7 O4 121.3(3) . . ?
O5 N7 C4 120.4(3) . . ?
O4 N7 C4 118.3(2) . . ?
O5 N7 K1 65.67(18) . 2_665 ?
O4 N7 K1 56.89(16) . 2_665 ?
C4 N7 K1 166.14(17) . 2_665 ?
O6 N8 O7 122.6(3) . . ?
O6 N8 C5 119.8(3) . . ?
O7 N8 C5 117.5(2) . . ?
C6 N9 H9A 120.0 . . ?
C6 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C3 O1 N1 105.9(2) . . ?
N4 O2 K1 116.4(2) . . ?
N4 O3 K1 139.4(2) . 1_455 ?
N7 O4 K1 102.86(19) . 2_665 ?
N7 O4 K1 116.3(2) . 1_455 ?
K1 O4 K1 120.17(13) 2_665 1_455 ?
N7 O5 K1 94.3(2) . 2_665 ?
K1 O8 H8A 74(4) . . ?
K1 O8 H8B 103(4) . . ?
H8A O8 H8B 108(3) . . ?

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
N5 C1 C2 N1 129.5(3) . . . . ?
N5 C1 C2 N2 -51.3(3) . . . . ?
N6 C4 C5 N8 -178.7(3) . . . . ?
N7 C4 C5 N8 1.7(5) . . . . ?
N6 C4 C5 C6 0.5(3) . . . . ?
N7 C4 C5 C6 -179.0(3) . . . . ?
N8 C5 C6 N9 -2.5(4) . . . . ?
C4 C5 C6 N9 178.1(3) . . . . ?
N8 C5 C6 N5 178.4(2) . . . . ?
C4 C5 C6 N5 -0.9(3) . . . . ?
N2 C2 N1 O1 -0.2(3) . . . . ?
C1 C2 N1 O1 179.1(2) . . . . ?
O1 C3 N2 C2 -0.1(3) . . . . ?
N3 C3 N2 C2 176.5(3) . . . . ?
O1 C3 N2 K1 -159.88(17) . . . 1_455 ?
N3 C3 N2 K1 16.7(5) . . . 1_455 ?
N1 C2 N2 C3 0.2(3) . . . . ?
C1 C2 N2 C3 -179.1(2) . . . . ?
N1 C2 N2 K1 161.09(19) . . . 1_455 ?
C1 C2 N2 K1 -18.2(3) . . . 1_455 ?
N2 C3 N3 N4 8.3(5) . . . . ?
O1 C3 N3 N4 -175.0(2) . . . . ?
N2 C3 N3 K1 -121.7(3) . . . 2_755 ?
O1 C3 N3 K1 55.0(3) . . . 2_755 ?
C3 N3 N4 O3 2.3(4) . . . . ?
K1 N3 N4 O3 133.5(2) 2_755 . . . ?
C3 N3 N4 O2 -177.2(2) . . . . ?
K1 N3 N4 O2 -46.1(3) 2_755 . . . ?
N9 C6 N5 N6 -178.0(2) . . . . ?
C5 C6 N5 N6 1.1(3) . . . . ?
N9 C6 N5 C1 -2.7(4) . . . . ?
C5 C6 N5 C1 176.5(3) . . . . ?
C2 C1 N5 C6 -87.8(3) . . . . ?
C2 C1 N5 N6 87.4(3) . . . . ?
C5 C4 N6 N5 0.1(3) . . . . ?
N7 C4 N6 N5 179.8(2) . . . . ?
C5 C4 N6 K1 -137.57(18) . . . 1_455 ?
N7 C4 N6 K1 42.1(3) . . . 1_455 ?
C6 N5 N6 C4 -0.8(3) . . . . ?
C1 N5 N6 C4 -176.7(2) . . . . ?
C6 N5 N6 K1 134.41(18) . . . 1_455 ?
C1 N5 N6 K1 -41.5(3) . . . 1_455 ?
N6 C4 N7 O5 176.2(4) . . . . ?
C5 C4 N7 O5 -4.2(5) . . . . ?
N6 C4 N7 O4 -5.5(4) . . . . ?
C5 C4 N7 O4 174.1(3) . . . . ?
N6 C4 N7 K1 -71.3(8) . . . 2_665 ?
C5 C4 N7 K1 108.3(7) . . . 2_665 ?
C4 C5 N8 O6 -1.3(5) . . . . ?
C6 C5 N8 O6 179.6(3) . . . . ?
C4 C5 N8 O7 177.6(3) . . . . ?
C6 C5 N8 O7 -1.5(4) . . . . ?
N2 C3 O1 N1 0.0(3) . . . . ?
N3 C3 O1 N1 -177.5(2) . . . . ?
C2 N1 O1 C3 0.1(3) . . . . ?
O3 N4 O2 K1 127.7(2) . . . . ?
N3 N4 O2 K1 -52.8(3) . . . . ?
O2 N4 O3 K1 133.3(3) . . . 1_455 ?
N3 N4 O3 K1 -46.2(4) . . . 1_455 ?
O5 N7 O4 K1 13.4(5) . . . 2_665 ?
C4 N7 O4 K1 -164.88(19) . . . 2_665 ?
O5 N7 O4 K1 146.9(4) . . . 1_455 ?
C4 N7 O4 K1 -31.4(4) . . . 1_455 ?
K1 N7 O4 K1 133.5(3) 2_665 . . 1_455 ?
O4 N7 O5 K1 -12.3(4) . . . 2_665 ?
C4 N7 O5 K1 165.9(2) . . . 2_665 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1B O6 0.97 2.60 3.297(4) 128.6 1_545 yes
N9 H9A N1 0.86 2.16 2.965(3) 154.7 2_656 yes
N9 H9B O7 0.86 2.22 2.751(3) 120.1 . yes
N9 H9B O8 0.86 2.28 3.047(4) 149.0 2_766 yes
O8 H8A O3 0.853(19) 2.28(3) 3.027(4) 146(5) 1_655 yes
O8 H8B O2 0.850(19) 2.62(3) 3.353(4) 145(4) 2_765 yes
O8 H8B O3 0.850(19) 2.19(3) 3.009(3) 161(4) 2_765 yes

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.061



