# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_js1123f
_database_code_depnum_ccdc_archive 'CCDC 2313279'
loop_
_audit_author_name
_audit_author_address
'Dr. Richard J. Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 K N7 O6'
_chemical_formula_sum            'C2 K N7 O6'
_chemical_formula_weight         257.19
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2KN7O6
_chemical_oxdiff_usercomment     JMSS-SOHAN-860
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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.6205(5)
_cell_length_b                   9.5989(7)
_cell_length_c                   10.4231(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     862.48(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1204
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5480
_cell_measurement_theta_min      6.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.850
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.96a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -4 2 0.0100
3 -5 -3 0.0200
-3 5 3 0.0067
-2 -2 -6 0.0222
4 -2 -4 0.0035
-4 2 4 0.0043

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.009
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.3436 -3.5397 1.8527 -0.5634 0.5359 0.6288
2.6819 -4.6719 -3.0963 -0.0400 0.0398 0.9984
-2.5143 4.6379 3.3410 0.0058 -0.0072 -0.9992
-1.7563 -1.7365 -6.1418 0.6188 -0.5872 0.5224
3.8956 -1.9892 -4.3475 0.3431 0.3602 0.8672
-3.8024 2.2714 4.3052 -0.3137 -0.3291 -0.8903

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3224
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.961
_diffrn_reflns_theta_min         6.268
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  21.00   0.50    1.40    --  -47.36  87.00 -29.00  180
  2  ω   -107.00 -82.00   0.50    5.60    --  -86.25 -81.00 104.00   50
  3  ω   -144.00-102.00   0.50    5.60    --  -86.25 -56.00 -35.00   84
  4  ω    111.00 172.00   0.50    5.60    --  107.75  87.00 -29.00  122
  5  ω    -60.00 -21.00   0.50    1.40    --  -47.36 125.00 120.00   78
  6  ω    -12.00  14.00   0.50    1.40    --   47.36 -19.00  90.00   52
  7  ω     43.00 104.00   0.50    5.60    --  107.75 -77.00  60.00  122
  8  ω     37.00  63.00   0.50    5.60    --  107.75 -61.00-150.00   52
  9  ω     39.00  64.00   0.50    5.60    --  107.75-125.00-180.00   50
 10  ω     36.00  62.00   0.50    5.60    --  107.75 -61.00 -60.00   52
 11  ω     39.00  69.00   0.50    5.60    --  107.75 -61.00   0.00   60
 12  ω    103.00 155.00   0.50    5.60    --  107.75  81.00-133.00  104
 13  ω     36.00  64.00   0.50    5.60    --  107.75 -56.00 -35.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0055231000
_diffrn_orient_matrix_UB_12      0.0875218000
_diffrn_orient_matrix_UB_13      -0.1239230000
_diffrn_orient_matrix_UB_21      0.1601451000
_diffrn_orient_matrix_UB_22      0.0620144000
_diffrn_orient_matrix_UB_23      0.0322767000
_diffrn_orient_matrix_UB_31      0.0791593000
_diffrn_orient_matrix_UB_32      -0.1192325000
_diffrn_orient_matrix_UB_33      -0.0739826000
_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_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.588
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                1400
_reflns_number_total             1607
_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 1.171.43.96a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.083
_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)+(0.0373P)²+0.1714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0991
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.33274(11) 0.13926(10) 0.49881(12) 0.0190(3) Uani 1 1 d . . . . .
O1 O 0.3762(4) 0.6970(5) 0.1407(4) 0.0276(9) Uani 1 1 d . . . . .
O2 O 0.5247(4) 0.6019(5) 0.2817(4) 0.0302(10) Uani 1 1 d . . . . .
O3 O 0.3975(4) 0.8659(4) 0.3834(4) 0.0283(9) Uani 1 1 d . . . . .
O4 O 0.1655(5) 0.8387(4) 0.4617(4) 0.0270(9) Uani 1 1 d . . . . .
O5 O 0.3265(5) 0.4302(4) 0.4117(4) 0.0283(9) Uani 1 1 d . . . . .
O6 O 0.3135(5) 0.5933(4) 0.5590(4) 0.0312(10) Uani 1 1 d . . . . .
N1 N 0.0188(5) 0.5319(5) 0.3492(5) 0.0233(10) Uani 1 1 d . . . . .
N2 N -0.1109(5) 0.5376(5) 0.2792(5) 0.0266(11) Uani 1 1 d . . . . .
N3 N -0.0932(5) 0.6296(5) 0.1844(4) 0.0228(10) Uani 1 1 d . . . . .
N4 N 0.0493(5) 0.6855(5) 0.1916(4) 0.0187(10) Uani 1 1 d . . . . .
N5 N 0.4018(5) 0.6477(5) 0.2462(4) 0.0221(9) Uani 1 1 d . . . . .
N6 N 0.2778(5) 0.8011(5) 0.4020(5) 0.0222(10) Uani 1 1 d . . . . .
N7 N 0.3080(5) 0.5495(5) 0.4502(5) 0.0223(10) Uani 1 1 d . . . . .
C1 C 0.1124(6) 0.6226(6) 0.2916(5) 0.0164(10) Uani 1 1 d . . . . .
C2 C 0.2683(6) 0.6529(5) 0.3434(5) 0.0174(11) 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 O1 2.811(4) 2_565 ?
K1 O1 2.953(4) 4_645 ?
K1 O2 3.192(4) 4_645 ?
K1 O3 2.940(4) 1_545 ?
K1 O4 3.248(4) 1_545 ?
K1 O5 2.937(4) . ?
K1 N1 2.790(5) 3_556 ?
K1 N2 2.911(5) 3_556 ?
K1 N3 2.814(4) 4_545 ?
K1 N4 2.811(4) 2_565 ?
K1 N5 3.430(5) 4_645 ?
K1 N6 3.432(5) 1_545 ?
O1 N5 1.217(6) . ?
O2 N5 1.205(6) . ?
O3 N6 1.221(6) . ?
O4 N6 1.205(6) . ?
O5 N7 1.224(6) . ?
O6 N7 1.211(6) . ?
N1 N2 1.336(6) . ?
N1 C1 1.330(7) . ?
N2 N3 1.334(7) . ?
N3 N4 1.343(6) . ?
N4 C1 1.322(7) . ?
N5 C2 1.535(7) . ?
N6 C2 1.551(7) . ?
N7 C2 1.529(7) . ?
C1 C2 1.477(7) . ?

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 O1 134.32(6) 2_565 4_645 ?
O1 K1 O2 142.32(12) 2_565 4_645 ?
O1 K1 O2 40.78(10) 4_645 4_645 ?
O1 K1 O3 146.73(12) 2_565 1_545 ?
O1 K1 O4 119.02(11) 4_645 1_545 ?
O1 K1 O4 105.97(11) 2_565 1_545 ?
O1 K1 O5 67.61(12) 2_565 . ?
O1 K1 N2 90.85(13) 2_565 3_556 ?
O1 K1 N3 84.57(12) 2_565 4_545 ?
O1 K1 N5 20.27(10) 4_645 4_645 ?
O1 K1 N5 143.70(12) 2_565 4_645 ?
O1 K1 N6 126.52(12) 2_565 1_545 ?
O1 K1 N6 98.63(12) 4_645 1_545 ?
O2 K1 O4 87.82(10) 4_645 1_545 ?
O2 K1 N5 20.57(10) 4_645 4_645 ?
O2 K1 N6 71.20(11) 4_645 1_545 ?
O3 K1 O1 78.72(11) 1_545 4_645 ?
O3 K1 O2 56.75(12) 1_545 4_645 ?
O3 K1 O4 40.79(10) 1_545 1_545 ?
O3 K1 N5 65.78(11) 1_545 4_645 ?
O3 K1 N6 20.26(10) 1_545 1_545 ?
O4 K1 N5 103.21(11) 1_545 4_645 ?
O4 K1 N6 20.55(9) 1_545 1_545 ?
O5 K1 O1 71.63(12) . 4_645 ?
O5 K1 O2 80.26(12) . 4_645 ?
O5 K1 O3 136.52(12) . 1_545 ?
O5 K1 O4 143.10(11) . 1_545 ?
O5 K1 N5 76.09(12) . 4_645 ?
O5 K1 N6 143.70(12) . 1_545 ?
N1 K1 O1 84.35(12) 3_556 4_645 ?
N1 K1 O1 113.50(13) 3_556 2_565 ?
N1 K1 O2 103.46(13) 3_556 4_645 ?
N1 K1 O3 66.28(13) 3_556 1_545 ?
N1 K1 O4 78.44(12) 3_556 1_545 ?
N1 K1 O5 138.25(13) 3_556 . ?
N1 K1 N2 27.01(13) 3_556 3_556 ?
N1 K1 N3 142.00(15) 3_556 4_545 ?
N1 K1 N4 74.82(14) 3_556 2_565 ?
N1 K1 N5 93.06(12) 3_556 4_645 ?
N1 K1 N6 71.90(13) 3_556 1_545 ?
N2 K1 O1 111.05(12) 3_556 4_645 ?
N2 K1 O2 126.76(12) 3_556 4_645 ?
N2 K1 O3 76.88(13) 3_556 1_545 ?
N2 K1 O4 69.54(12) 3_556 1_545 ?
N2 K1 O5 143.46(14) 3_556 . ?
N2 K1 N5 119.63(12) 3_556 4_645 ?
N2 K1 N6 72.84(13) 3_556 1_545 ?
N3 K1 O1 107.18(13) 4_545 4_645 ?
N3 K1 O2 69.94(12) 4_545 4_645 ?
N3 K1 O3 80.35(13) 4_545 1_545 ?
N3 K1 O4 64.19(13) 4_545 1_545 ?
N3 K1 O5 78.93(13) 4_545 . ?
N3 K1 N2 130.00(14) 4_545 3_556 ?
N3 K1 N5 89.13(12) 4_545 4_645 ?
N3 K1 N6 70.62(13) 4_545 1_545 ?
N4 K1 O1 86.13(12) 2_565 4_645 ?
N4 K1 O1 61.38(12) 2_565 2_565 ?
N4 K1 O2 125.66(12) 2_565 4_645 ?
N4 K1 O3 139.27(12) 2_565 1_545 ?
N4 K1 O4 140.99(12) 2_565 1_545 ?
N4 K1 O5 70.04(13) 2_565 . ?
N4 K1 N2 73.76(14) 2_565 3_556 ?
N4 K1 N3 140.38(14) 2_565 4_545 ?
N4 K1 N5 106.07(12) 2_565 4_645 ?
N4 K1 N6 145.69(13) 2_565 1_545 ?
N5 K1 N6 84.01(12) 4_645 1_545 ?
K1 O1 K1 112.97(13) 2_564 4_655 ?
N5 O1 K1 102.6(3) . 4_655 ?
N5 O1 K1 144.0(3) . 2_564 ?
N5 O2 K1 90.9(3) . 4_655 ?
N6 O3 K1 103.2(3) . 1_565 ?
N6 O4 K1 88.3(3) . 1_565 ?
N7 O5 K1 142.3(4) . . ?
N2 N1 K1 81.5(3) . 3_456 ?
C1 N1 K1 172.1(4) . 3_456 ?
C1 N1 N2 103.6(4) . . ?
N1 N2 K1 71.5(3) . 3_456 ?
N3 N2 K1 173.7(4) . 3_456 ?
N3 N2 N1 109.6(4) . . ?
N2 N3 K1 116.1(3) . 4 ?
N2 N3 N4 109.1(4) . . ?
N4 N3 K1 134.1(3) . 4 ?
N3 N4 K1 122.0(3) . 2_564 ?
C1 N4 K1 133.5(3) . 2_564 ?
C1 N4 N3 103.8(4) . . ?
O1 N5 K1 57.2(3) . 4_655 ?
O1 N5 C2 116.6(4) . . ?
O2 N5 K1 68.5(3) . 4_655 ?
O2 N5 O1 125.4(5) . . ?
O2 N5 C2 117.9(4) . . ?
C2 N5 K1 173.2(3) . 4_655 ?
O3 N6 K1 56.5(3) . 1_565 ?
O3 N6 C2 116.7(4) . . ?
O4 N6 K1 71.1(3) . 1_565 ?
O4 N6 O3 127.5(5) . . ?
O4 N6 C2 115.8(4) . . ?
C2 N6 K1 172.3(3) . 1_565 ?
O5 N7 C2 113.5(5) . . ?
O6 N7 O5 128.8(5) . . ?
O6 N7 C2 117.7(4) . . ?
N1 C1 C2 121.0(5) . . ?
N4 C1 N1 113.9(4) . . ?
N4 C1 C2 125.0(5) . . ?
N5 C2 N6 104.5(4) . . ?
N7 C2 N5 107.0(4) . . ?
N7 C2 N6 107.3(4) . . ?
C1 C2 N5 115.8(4) . . ?
C1 C2 N6 111.8(4) . . ?
C1 C2 N7 110.0(4) . . ?

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 K1 -170.7(6) 2_564 . . 4_655 ?
K1 O1 N5 O2 -163.9(4) 2_564 . . . ?
K1 O1 N5 O2 6.9(6) 4_655 . . . ?
K1 O1 N5 C2 12.4(8) 2_564 . . . ?
K1 O1 N5 C2 -176.9(4) 4_655 . . . ?
K1 O2 N5 O1 -6.2(6) 4_655 . . . ?
K1 O2 N5 C2 177.6(4) 4_655 . . . ?
K1 O3 N6 O4 -4.7(6) 1_565 . . . ?
K1 O3 N6 C2 175.8(3) 1_565 . . . ?
K1 O4 N6 O3 4.2(5) 1_565 . . . ?
K1 O4 N6 C2 -176.3(4) 1_565 . . . ?
K1 O5 N7 O6 17.0(10) . . . . ?
K1 O5 N7 C2 -161.1(4) . . . . ?
K1 N1 N2 N3 173.5(4) 3_456 . . . ?
K1 N3 N4 K1 1.6(6) 4 . . 2_564 ?
K1 N3 N4 C1 -169.9(4) 4 . . . ?
K1 N4 C1 N1 -170.8(4) 2_564 . . . ?
K1 N4 C1 C2 12.8(8) 2_564 . . . ?
O1 N5 C2 N6 -83.2(5) . . . . ?
O1 N5 C2 N7 163.3(4) . . . . ?
O1 N5 C2 C1 40.3(7) . . . . ?
O2 N5 C2 N6 93.4(5) . . . . ?
O2 N5 C2 N7 -20.2(6) . . . . ?
O2 N5 C2 C1 -143.1(5) . . . . ?
O3 N6 C2 N5 -15.0(6) . . . . ?
O3 N6 C2 N7 98.3(5) . . . . ?
O3 N6 C2 C1 -141.0(5) . . . . ?
O4 N6 C2 N5 165.5(4) . . . . ?
O4 N6 C2 N7 -81.2(5) . . . . ?
O4 N6 C2 C1 39.5(6) . . . . ?
O5 N7 C2 N5 -58.4(5) . . . . ?
O5 N7 C2 N6 -170.0(4) . . . . ?
O5 N7 C2 C1 68.1(6) . . . . ?
O6 N7 C2 N5 123.3(5) . . . . ?
O6 N7 C2 N6 11.7(6) . . . . ?
O6 N7 C2 C1 -110.2(5) . . . . ?
N1 N2 N3 K1 172.2(3) . . . 4 ?
N1 N2 N3 N4 -0.1(6) . . . . ?
N1 C1 C2 N5 131.1(5) . . . . ?
N1 C1 C2 N6 -109.3(6) . . . . ?
N1 C1 C2 N7 9.8(7) . . . . ?
N2 N1 C1 N4 0.7(6) . . . . ?
N2 N1 C1 C2 177.2(5) . . . . ?
N2 N3 N4 K1 172.0(3) . . . 2_564 ?
N2 N3 N4 C1 0.5(6) . . . . ?
N3 N4 C1 N1 -0.7(6) . . . . ?
N3 N4 C1 C2 -177.1(5) . . . . ?
N4 C1 C2 N5 -52.8(7) . . . . ?
N4 C1 C2 N6 66.8(7) . . . . ?
N4 C1 C2 N7 -174.1(5) . . . . ?
C1 N1 N2 K1 -173.8(4) . . . 3_456 ?
C1 N1 N2 N3 -0.4(6) . . . . ?

_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 JMS-SOHAN-860
_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 1.288
_oxdiff_exptl_absorpt_empirical_full_min 0.708
