# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_js620a
_database_code_depnum_ccdc_archive 'CCDC 2009369'
loop_
_audit_author_name
_audit_author_address
'Lu Hu'
;University of Idaho
United States of America
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H4 K2 N10 O7'
_chemical_formula_sum            'C3 H4 K2 N10 O7'
_chemical_formula_weight         370.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C3N14O5K2(H2O)2
_chemical_oxdiff_usercomment     red
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2264(4)
_cell_length_b                   6.4609(3)
_cell_length_c                   18.3714(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.157(4)
_cell_angle_gamma                90
_cell_volume                     1204.37(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      70.4550
_cell_measurement_theta_min      4.7310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_recrystallization_method 
'The material was recrystallised from water by slow evaporation'
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus operating at  100 K.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5029
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.098
_diffrn_reflns_theta_min         4.716
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  -2.00   0.50    0.40    --  -56.08 -45.00 -60.00   52
  2  ω    -15.00  20.00   0.50    0.40    --  -56.08  15.00-150.00   70
  3  ω    -28.00  -2.00   0.50    0.40    --  -56.08 -45.00-180.00   52
  4  ω    -69.00 -25.00   0.50    0.40    -- -106.00  63.00 -30.00   88
  5  ω    -58.00 -32.00   0.50    0.40    -- -106.00  63.00 -60.00   52
  6  ω    -56.00 -30.00   0.50    0.40    --  -56.08 111.00 -62.00   52
  7  ω    -34.00  -8.00   0.50    0.10    --    0.00 111.00 -62.00   52
  8  ω    -11.00  34.00   0.50    0.10    --    0.00 -57.00 120.00   90
  9  ω    -12.00  26.00   0.50    0.40    --  -56.08  15.00 150.00   76
 10  ω    -55.00 -29.00   0.50    0.40    -- -106.00  50.00 150.00   52
 11  ω   -120.00 -66.00   0.50    0.40    -- -106.00 178.00  30.00  108
 12  ω   -177.00-119.00   0.50    0.40    -- -106.00 -37.00-120.00  116
 13  ω   -116.00 -87.00   0.50    0.40    --  -56.08-111.00-156.00   58
 14  ω   -137.00 -83.00   0.50    0.40    -- -106.00-111.00-156.00  108
 15  ω   -151.00-126.00   0.50    0.40    --  -56.08 -77.00-180.00   50
 16  ω   -175.00-149.00   0.50    0.40    -- -106.00-111.00-156.00   52
 17  ω   -177.00-127.00   0.50    0.40    -- -106.00 -50.00 -90.00  100
 18  ω   -152.00-126.00   0.50    0.40    --  -56.08 -77.00 -30.00   52
 19  ω   -143.00-116.00   0.50    0.40    --  -56.08-125.00 -60.00   54
 20  ω   -101.00 -74.00   0.50    0.10    --    0.00-178.00-120.00   54
 21  ω     31.00 103.00   0.50    0.40    --   56.08-111.00-156.00  144
 22  ω     50.00 100.00   0.50    0.40    --  112.15-111.00-156.00  100
 23  ω     70.00  99.00   0.50    0.40    --  112.15 -91.00-120.00   58
 24  ω     35.00  97.00   0.50    0.40    --  112.15 -77.00-120.00  124
 25  ω     32.00  63.00   0.50    0.40    --  112.15 -91.00-120.00   62
 26  ω     29.00  54.00   0.50    0.40    --  112.15 -50.00  60.00   50
 27  ω     27.00  52.00   0.50    0.40    --  112.15 -50.00  90.00   50
 28  ω      0.00  25.00   0.50    0.40    --   56.08  45.00 120.00   50
 29  ω      0.00  26.00   0.50    0.40    --   56.08  45.00 150.00   52
 30  ω    105.00 146.00   0.50    0.40    --  112.15 111.00 -62.00   82
 31  ω      0.00  27.00   0.50    0.40    --   56.08  45.00-120.00   54
 32  ω      3.00  28.00   0.50    0.40    --   56.08  45.00-150.00   50
 33  ω   -103.00 -77.00   0.50    0.10    --    0.00-178.00 150.00   52
 34  ω   -103.00 -76.00   0.50    0.10    --    0.00-178.00  90.00   54
 35  ω   -175.00-125.00   0.50    0.40    -- -106.00 -50.00 150.00  100
 36  ω   -177.00-132.00   0.50    0.40    -- -106.00 -50.00 120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ω
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0684443000
_diffrn_orient_matrix_UB_12      0.0785115000
_diffrn_orient_matrix_UB_13      -0.0648369000
_diffrn_orient_matrix_UB_21      -0.0522529000
_diffrn_orient_matrix_UB_22      0.2197580000
_diffrn_orient_matrix_UB_23      0.0113852000
_diffrn_orient_matrix_UB_31      0.1250420000
_diffrn_orient_matrix_UB_32      0.0489783000
_diffrn_orient_matrix_UB_33      0.0530014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2006
_reflns_number_total             2209
_reflns_odcompleteness_completeness 99.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXT (Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+0.2756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0868
_refine_special_details          
;
The structure was refined by Least Squares using version 2014/6 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom on the non-carbon atom(s) which were found 
by difference Fourier methods and refined isotropically when data permits.
;
_olex2_refinement_description    
;
1. Restrained distances
 O1W-H1WB \\sim O1W-H1WA \\sim O2W-H2WB \\sim O2W-H2WA
 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.11664(4) 0.67372(7) 0.59972(2) 0.01639(15) Uani 1 1 d . . . . .
H2WA H 0.527(2) 0.401(5) 0.1296(18) 0.048(10) Uiso 1 1 d D . . . .
H2WB H 0.419(3) 0.470(5) 0.0881(12) 0.046(9) Uiso 1 1 d D . . . .
K2 K 0.36947(4) 0.62941(8) 0.24917(2) 0.01797(15) Uani 1 1 d . . . . .
H1WA H 0.052(3) 0.723(6) 0.1747(16) 0.071(13) Uiso 1 1 d D . . . .
O1 O 0.85346(13) 0.9237(2) 0.47884(8) 0.0179(3) Uani 1 1 d . . . . .
O1W O 0.10887(16) 0.7113(3) 0.21227(9) 0.0221(4) Uani 1 1 d D . . . .
H1WB H 0.060(3) 0.665(5) 0.2431(16) 0.050(10) Uiso 1 1 d D . . . .
O2 O 0.60905(15) 0.8074(3) 0.25381(8) 0.0271(4) Uani 1 1 d . . . . .
O2W O 0.45960(15) 0.4725(3) 0.13103(8) 0.0194(3) Uani 1 1 d D . . . .
O3 O 0.81373(16) 0.7939(3) 0.23799(9) 0.0305(4) Uani 1 1 d . . . . .
O4 O 0.12341(14) 0.5349(2) 0.45965(8) 0.0185(3) Uani 1 1 d . . . . .
O5 O 0.10535(14) 0.4731(2) 0.34275(8) 0.0175(3) Uani 1 1 d . . . . .
N1 N 0.34829(17) 0.6904(3) 0.52674(9) 0.0138(4) Uani 1 1 d . . . . .
N2 N 0.46564(17) 0.7625(3) 0.56523(9) 0.0145(4) Uani 1 1 d . . . . .
N3 N 0.49230(16) 0.7306(3) 0.44853(9) 0.0122(4) Uani 1 1 d . . . . .
N4 N 0.55446(17) 0.7319(3) 0.38649(9) 0.0138(4) Uani 1 1 d . . . . .
N5 N 0.73751(17) 0.8569(3) 0.47283(9) 0.0145(4) Uani 1 1 d . . . . .
N6 N 0.67669(17) 0.8489(3) 0.53018(9) 0.0137(4) Uani 1 1 d . . . . .
N7 N 0.28967(16) 0.6112(3) 0.39301(9) 0.0141(4) Uani 1 1 d . . . . .
N8 N 0.17143(16) 0.5405(3) 0.40026(9) 0.0138(4) Uani 1 1 d . . . . .
N9 N 0.76877(17) 0.8032(3) 0.35190(10) 0.0181(4) Uani 1 1 d . . . . .
N10 N 0.72642(17) 0.7990(3) 0.27863(10) 0.0162(4) Uani 1 1 d . . . . .
C1 C 0.3654(2) 0.6735(3) 0.45610(11) 0.0126(4) Uani 1 1 d . . . . .
C2 C 0.5493(2) 0.7828(3) 0.51698(11) 0.0127(4) Uani 1 1 d . . . . .
C3 C 0.6761(2) 0.7935(3) 0.39775(11) 0.0143(4) Uani 1 1 d . . . . .


_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 K2 4.1563(6) 4_576 ?
K1 O1 3.0088(16) 3_676 ?
K1 O2 2.8442(16) 4_576 ?
K1 O2W 2.8923(17) 4_576 ?
K1 O3 3.0469(17) 4_576 ?
K1 O4 2.8924(15) 3_566 ?
K1 O4 2.7340(15) . ?
K1 O5 2.7873(16) 3_566 ?
K1 N1 2.8657(18) . ?
K1 N8 3.2548(18) 3_566 ?
K1 N9 3.376(2) 3_666 ?
K1 N10 3.3431(18) 4_576 ?
K2 K2 4.0528(5) 2 ?
K2 K2 4.0528(5) 2_545 ?
K2 O1W 2.7187(17) . ?
K2 O1W 2.7948(19) 2_545 ?
K2 O2 2.6982(17) . ?
K2 O2W 2.6622(16) . ?
K2 O5 2.8210(15) 2 ?
K2 N4 3.0319(17) . ?
K2 N7 2.8635(18) . ?
O1 N5 1.254(2) . ?
O1W H1WA 0.85(2) . ?
O1W H1WB 0.86(2) . ?
O2 N10 1.231(2) . ?
O2W H2WA 0.831(19) . ?
O2W H2WB 0.844(19) . ?
O3 N10 1.234(2) . ?
O4 N8 1.252(2) . ?
O5 N8 1.259(2) . ?
N1 N2 1.395(2) . ?
N1 C1 1.335(3) . ?
N2 C2 1.313(3) . ?
N3 N4 1.372(2) . ?
N3 C1 1.373(3) . ?
N3 C2 1.361(3) . ?
N4 C3 1.298(3) . ?
N5 N6 1.290(2) . ?
N5 C3 1.499(3) . ?
N6 C2 1.364(3) . ?
N7 N8 1.315(2) . ?
N7 C1 1.372(3) . ?
N9 N10 1.362(2) . ?
N9 C3 1.345(3) . ?

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
O1 K1 K2 99.14(3) 3_676 4_576 ?
O1 K1 O3 104.14(5) 3_676 4_576 ?
O1 K1 N8 120.91(4) 3_676 3_566 ?
O1 K1 N9 149.62(4) 3_676 3_666 ?
O1 K1 N10 112.60(4) 3_676 4_576 ?
O2 K1 K2 40.10(3) 4_576 4_576 ?
O2 K1 O1 117.21(5) 4_576 3_676 ?
O2 K1 O2W 71.55(5) 4_576 4_576 ?
O2 K1 O3 42.65(4) 4_576 4_576 ?
O2 K1 O4 105.55(5) 4_576 3_566 ?
O2 K1 N1 126.21(5) 4_576 . ?
O2 K1 N8 83.17(5) 4_576 3_566 ?
O2 K1 N9 80.14(5) 4_576 3_666 ?
O2 K1 N10 21.03(4) 4_576 4_576 ?
O2W K1 K2 39.50(3) 4_576 4_576 ?
O2W K1 O1 60.28(4) 4_576 3_676 ?
O2W K1 O3 96.08(5) 4_576 4_576 ?
O2W K1 O4 88.69(5) 4_576 3_566 ?
O2W K1 N8 79.11(5) 4_576 3_566 ?
O2W K1 N9 148.44(5) 4_576 3_666 ?
O2W K1 N10 83.66(4) 4_576 4_576 ?
O3 K1 K2 79.73(3) 4_576 4_576 ?
O3 K1 N8 122.26(5) 4_576 3_566 ?
O3 K1 N9 70.81(5) 4_576 3_666 ?
O3 K1 N10 21.63(4) 4_576 4_576 ?
O4 K1 K2 80.46(3) 3_566 4_576 ?
O4 K1 K2 144.19(3) . 4_576 ?
O4 K1 O1 110.75(4) 3_566 3_676 ?
O4 K1 O1 79.40(5) . 3_676 ?
O4 K1 O2 163.31(6) . 4_576 ?
O4 K1 O2W 121.75(5) . 4_576 ?
O4 K1 O3 142.05(5) 3_566 4_576 ?
O4 K1 O3 135.69(5) . 4_576 ?
O4 K1 O4 67.18(5) . 3_566 ?
O4 K1 O5 111.26(4) . 3_566 ?
O4 K1 N1 56.81(5) . . ?
O4 K1 N8 89.41(4) . 3_566 ?
O4 K1 N8 22.51(4) 3_566 3_566 ?
O4 K1 N9 85.66(4) 3_566 3_666 ?
O4 K1 N9 84.25(5) . 3_666 ?
O4 K1 N10 124.10(4) 3_566 4_576 ?
O4 K1 N10 153.89(5) . 4_576 ?
O5 K1 K2 42.49(3) 3_566 4_576 ?
O5 K1 O1 127.77(4) 3_566 3_676 ?
O5 K1 O2 60.83(4) 3_566 4_576 ?
O5 K1 O2W 72.24(5) 3_566 4_576 ?
O5 K1 O3 101.11(4) 3_566 4_576 ?
O5 K1 O4 44.86(4) 3_566 3_566 ?
O5 K1 N1 161.80(5) 3_566 . ?
O5 K1 N8 22.37(4) 3_566 3_566 ?
O5 K1 N9 82.06(4) 3_566 3_666 ?
O5 K1 N10 80.49(4) 3_566 4_576 ?
N1 K1 K2 154.66(4) . 4_576 ?
N1 K1 O1 66.66(5) . 3_676 ?
N1 K1 O2W 125.12(5) . 4_576 ?
N1 K1 O3 83.57(5) . 4_576 ?
N1 K1 O4 123.59(5) . 3_566 ?
N1 K1 N8 144.79(5) . 3_566 ?
N1 K1 N9 82.95(5) . 3_666 ?
N1 K1 N10 105.19(5) . 4_576 ?
N8 K1 K2 60.33(3) 3_566 4_576 ?
N8 K1 N9 84.05(4) 3_566 3_666 ?
N8 K1 N10 102.44(4) 3_566 4_576 ?
N9 K1 K2 108.97(3) 3_666 4_576 ?
N10 K1 K2 59.45(3) 4_576 4_576 ?
N10 K1 N9 74.11(5) 4_576 3_666 ?
K2 K2 K1 131.737(17) 2_545 4_675 ?
K2 K2 K1 100.246(13) 2 4_675 ?
K2 K2 K2 105.71(2) 2_545 2 ?
O1W K2 K1 115.70(4) . 4_675 ?
O1W K2 K1 115.32(4) 2_545 4_675 ?
O1W K2 K2 65.40(4) . 2_545 ?
O1W K2 K2 43.42(4) . 2 ?
O1W K2 K2 41.96(3) 2_545 2_545 ?
O1W K2 K2 142.89(4) 2_545 2 ?
O1W K2 O1W 107.19(5) . 2_545 ?
O1W K2 O5 81.80(5) . 2 ?
O1W K2 O5 154.48(5) 2_545 2 ?
O1W K2 N4 130.97(5) . . ?
O1W K2 N4 88.78(5) 2_545 . ?
O1W K2 N7 81.66(5) . . ?
O1W K2 N7 75.47(5) 2_545 . ?
O2 K2 K1 42.77(3) . 4_675 ?
O2 K2 K2 101.89(4) . 2 ?
O2 K2 K2 152.30(4) . 2_545 ?
O2 K2 O1W 111.16(5) . 2_545 ?
O2 K2 O1W 141.54(6) . . ?
O2 K2 O5 62.17(5) . 2 ?
O2 K2 N4 53.89(5) . . ?
O2 K2 N7 110.51(5) . . ?
O2W K2 K1 43.71(4) . 4_675 ?
O2W K2 K2 125.45(4) . 2 ?
O2W K2 K2 88.44(4) . 2_545 ?
O2W K2 O1W 107.40(5) . . ?
O2W K2 O1W 79.27(5) . 2_545 ?
O2W K2 O2 77.46(5) . . ?
O2W K2 O5 75.23(5) . 2 ?
O2W K2 N4 121.20(5) . . ?
O2W K2 N7 154.71(5) . . ?
O5 K2 K1 41.86(3) 2 4_675 ?
O5 K2 K2 137.06(3) 2 2_545 ?
O5 K2 K2 58.47(3) 2 2 ?
O5 K2 N4 103.43(5) 2 . ?
O5 K2 N7 129.98(5) 2 . ?
N4 K2 K1 96.61(3) . 4_675 ?
N4 K2 K2 97.70(4) . 2 ?
N4 K2 K2 118.82(4) . 2_545 ?
N7 K2 K1 152.73(4) . 4_675 ?
N7 K2 K2 73.68(4) . 2_545 ?
N7 K2 K2 77.55(4) . 2 ?
N7 K2 N4 57.39(5) . . ?
N5 O1 K1 114.00(12) . 3_676 ?
K2 O1W K2 94.62(5) . 2 ?
K2 O1W H1WA 98(3) 2 . ?
K2 O1W H1WA 140(3) . . ?
K2 O1W H1WB 114(2) . . ?
K2 O1W H1WB 102(2) 2 . ?
H1WA O1W H1WB 100(3) . . ?
K2 O2 K1 97.13(5) . 4_675 ?
N10 O2 K1 102.96(12) . 4_675 ?
N10 O2 K2 146.37(15) . . ?
K1 O2W H2WA 87(2) 4_675 . ?
K1 O2W H2WB 93(2) 4_675 . ?
H2WA O2W H2WB 106(3) . . ?
K2 O2W K1 96.80(5) . 4_675 ?
K2 O2W H2WA 128(2) . . ?
K2 O2W H2WB 126(2) . . ?
N10 O3 K1 92.83(11) . 4_675 ?
K1 O4 K1 112.82(5) . 3_566 ?
N8 O4 K1 150.45(12) . . ?
N8 O4 K1 95.24(11) . 3_566 ?
K1 O5 K2 95.65(5) 3_566 2_545 ?
N8 O5 K1 100.18(11) . 3_566 ?
N8 O5 K2 134.03(12) . 2_545 ?
N2 N1 K1 118.98(12) . . ?
C1 N1 K1 131.88(14) . . ?
C1 N1 N2 108.14(17) . . ?
C2 N2 N1 106.43(16) . . ?
N4 N3 C1 128.85(17) . . ?
C2 N3 N4 125.20(17) . . ?
C2 N3 C1 105.94(17) . . ?
N3 N4 K2 112.59(11) . . ?
C3 N4 K2 133.30(13) . . ?
C3 N4 N3 113.79(17) . . ?
O1 N5 N6 119.27(17) . . ?
O1 N5 C3 117.25(16) . . ?
N6 N5 C3 123.47(16) . . ?
N5 N6 C2 114.48(17) . . ?
N8 N7 K2 118.63(12) . . ?
N8 N7 C1 116.48(16) . . ?
C1 N7 K2 124.89(13) . . ?
O4 N8 K1 62.25(10) . 3_566 ?
O4 N8 O5 119.61(16) . . ?
O4 N8 N7 124.32(16) . . ?
O5 N8 K1 57.45(10) . 3_566 ?
O5 N8 N7 116.07(16) . . ?
N7 N8 K1 172.57(13) . 3_566 ?
N10 N9 K1 107.41(13) . 3_666 ?
C3 N9 K1 92.36(13) . 3_666 ?
C3 N9 N10 117.13(17) . . ?
O2 N10 K1 56.01(10) . 4_675 ?
O2 N10 O3 121.52(17) . . ?
O2 N10 N9 122.72(18) . . ?
O3 N10 K1 65.55(10) . 4_675 ?
O3 N10 N9 115.71(17) . . ?
N9 N10 K1 175.70(14) . 4_675 ?
N1 C1 N3 108.45(18) . . ?
N1 C1 N7 135.78(19) . . ?
N7 C1 N3 115.76(18) . . ?
N2 C2 N3 111.03(17) . . ?
N2 C2 N6 126.84(18) . . ?
N3 C2 N6 122.12(18) . . ?
N4 C3 N5 120.89(18) . . ?
N4 C3 N9 130.55(18) . . ?
N9 C3 N5 108.46(16) . . ?

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
O1W H1WB O5 0.86(2) 2.21(3) 2.852(2) 131(3) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 N5 N6 -113.34(17) 3_676 . . . ?
K1 O1 N5 C3 65.59(19) 3_676 . . . ?
K1 O2 N10 O3 -2.2(2) 4_675 . . . ?
K1 O2 N10 N9 175.08(17) 4_675 . . . ?
K1 O3 N10 O2 2.0(2) 4_675 . . . ?
K1 O3 N10 N9 -175.45(16) 4_675 . . . ?
K1 O4 N8 K1 -162.1(3) . . . 3_566 ?
K1 O4 N8 O5 3.31(19) 3_566 . . . ?
K1 O4 N8 O5 -158.77(18) . . . . ?
K1 O4 N8 N7 22.0(4) . . . . ?
K1 O4 N8 N7 -175.93(17) 3_566 . . . ?
K1 O5 N8 O4 -3.5(2) 3_566 . . . ?
K1 O5 N8 N7 175.83(14) 3_566 . . . ?
K1 N1 N2 C2 -171.00(13) . . . . ?
K1 N1 C1 N3 168.97(13) . . . . ?
K1 N1 C1 N7 -12.7(4) . . . . ?
K1 N9 N10 O2 109.4(2) 3_666 . . . ?
K1 N9 N10 O3 -73.19(19) 3_666 . . . ?
K1 N9 C3 N4 -92.2(2) 3_666 . . . ?
K1 N9 C3 N5 84.07(15) 3_666 . . . ?
K2 O2 N10 K1 125.2(3) . . . 4_675 ?
K2 O2 N10 O3 123.0(2) . . . . ?
K2 O2 N10 N9 -59.8(4) . . . . ?
K2 O5 N8 K1 -108.22(16) 2_545 . . 3_566 ?
K2 O5 N8 O4 -111.70(18) 2_545 . . . ?
K2 O5 N8 N7 67.6(2) 2_545 . . . ?
K2 N4 C3 N5 172.53(13) . . . . ?
K2 N4 C3 N9 -11.6(4) . . . . ?
K2 N7 N8 O4 -176.27(14) . . . . ?
K2 N7 N8 O5 4.5(2) . . . . ?
K2 N7 C1 N1 175.70(19) . . . . ?
K2 N7 C1 N3 -6.0(3) . . . . ?
O1 N5 N6 C2 177.19(18) . . . . ?
O1 N5 C3 N4 -176.81(19) . . . . ?
O1 N5 C3 N9 6.5(3) . . . . ?
N1 N2 C2 N3 0.9(2) . . . . ?
N1 N2 C2 N6 -179.9(2) . . . . ?
N2 N1 C1 N3 0.9(2) . . . . ?
N2 N1 C1 N7 179.2(2) . . . . ?
N3 N4 C3 N5 -0.3(3) . . . . ?
N3 N4 C3 N9 175.5(2) . . . . ?
N4 N3 C1 N1 177.99(18) . . . . ?
N4 N3 C1 N7 -0.7(3) . . . . ?
N4 N3 C2 N2 -178.79(18) . . . . ?
N4 N3 C2 N6 2.0(3) . . . . ?
N5 N6 C2 N2 -179.3(2) . . . . ?
N5 N6 C2 N3 -0.2(3) . . . . ?
N6 N5 C3 N4 2.1(3) . . . . ?
N6 N5 C3 N9 -174.64(19) . . . . ?
N8 N7 C1 N1 -3.5(4) . . . . ?
N8 N7 C1 N3 174.75(17) . . . . ?
N10 N9 C3 N4 18.7(4) . . . . ?
N10 N9 C3 N5 -164.97(18) . . . . ?
C1 N1 N2 C2 -1.1(2) . . . . ?
C1 N3 N4 K2 6.0(3) . . . . ?
C1 N3 N4 C3 -179.6(2) . . . . ?
C1 N3 C2 N2 -0.4(2) . . . . ?
C1 N3 C2 N6 -179.63(19) . . . . ?
C1 N7 N8 O4 3.0(3) . . . . ?
C1 N7 N8 O5 -176.27(18) . . . . ?
C2 N3 N4 K2 -175.93(16) . . . . ?
C2 N3 N4 C3 -1.5(3) . . . . ?
C2 N3 C1 N1 -0.3(2) . . . . ?
C2 N3 C1 N7 -179.06(18) . . . . ?
C3 N5 N6 C2 -1.7(3) . . . . ?
C3 N9 N10 O2 7.3(3) . . . . ?
C3 N9 N10 O3 -175.3(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id LU-021
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.695
