# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ck103
_database_code_depnum_ccdc_archive 'CCDC 2364419'
loop_
_audit_author_name
_audit_author_address
'Luc Van Meervelt'
;KU Leuven
Belgium
;
_audit_update_record             
;
2024-06-21 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
loop_
_audit_author_email
luc.vanmeervelt@kuleuven.be
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H4 K N5'
_chemical_formula_sum            'C5 H4 K N5'
_chemical_formula_weight         173.23
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C5H5N4K1
_chemical_oxdiff_usercomment     K-adenine
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.6480(6)
_cell_length_b                   7.4057(5)
_cell_length_c                   7.1220(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.802(11)
_cell_angle_gamma                90
_cell_volume                     320.81(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8810
_cell_measurement_theta_min      3.1130
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             176
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3436
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.326
_diffrn_reflns_theta_min         3.126
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  25.00   1.00    5.00    --  -17.15 -99.00 -30.00   45
  2  ω     -7.00  91.00   1.00    5.00    --   18.87  38.00   0.00   98
  3  ω    -25.00  92.00   1.00    5.00    --   18.87  19.00 -60.00  117
  4  ω    -86.00   4.00   1.00    5.00    --  -17.15 -57.00  90.00   90
  5  ω    -80.00  -7.00   1.00    5.00    --  -17.15 133.00 -25.00   73
  6  ω    -93.00 -35.00   1.00    5.00    --  -17.15-178.00  60.00   58
  7  ω    -39.00 -14.00   1.00    5.00    --  -17.15  57.00-120.00   25
  8  ω    -93.00 -35.00   1.00    5.00    --  -17.15-178.00 150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0928666000
_diffrn_orient_matrix_UB_12      0.0478063000
_diffrn_orient_matrix_UB_13      0.0691968000
_diffrn_orient_matrix_UB_21      0.0527430000
_diffrn_orient_matrix_UB_22      -0.0829861000
_diffrn_orient_matrix_UB_23      0.0409465000
_diffrn_orient_matrix_UB_31      0.0468748000
_diffrn_orient_matrix_UB_32      -0.0012713000
_diffrn_orient_matrix_UB_33      -0.0734441000
_diffrn_oxdiff_ac4_digest_frames 
;
01c594f93e35bd9bae4aed681b356a41600002871fb
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                1255
_reflns_number_total             1286
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 543 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1286
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.064
_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)+(0.0399P)²+0.0131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All K(H,H,H,H) groups
;
_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
N1 N 0.2301(4) 0.3385(4) 0.3548(3) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.4496(5) 0.3138(5) 0.4288(4) 0.0272(6) Uani 1 1 d . . . . .
N3 N 0.6018(4) 0.3444(3) 0.6141(4) 0.0266(5) Uani 1 1 d . . . . .
C4 C 0.5149(4) 0.4079(4) 0.7459(4) 0.0216(6) Uani 1 1 d . . . . .
C5 C 0.2896(4) 0.4301(4) 0.6914(4) 0.0217(6) Uani 1 1 d . . . . .
C6 C 0.1471(5) 0.3965(4) 0.4898(5) 0.0242(6) Uani 1 1 d . . . . .
N7 N 0.2585(4) 0.4936(4) 0.8614(4) 0.0281(5) Uani 1 1 d . . . . .
C8 C 0.4661(5) 0.5076(4) 1.0007(5) 0.0285(6) Uani 1 1 d . . . . .
N9 N 0.6293(4) 0.4583(3) 0.9437(4) 0.0263(5) Uani 1 1 d . . . . .
N10 N -0.0716(4) 0.4250(5) 0.4152(4) 0.0403(8) Uani 1 1 d . . . . .
K11 K 1.00994(9) 0.68830(11) 1.05653(8) 0.02966(19) Uani 1 1 d . . . . .
H2 H 0.507(6) 0.267(5) 0.335(6) 0.036 Uiso 1 1 d . U . . .
H8 H 0.494(6) 0.553(5) 1.132(6) 0.036 Uiso 1 1 d . U . . .
H10A H -0.123(6) 0.449(5) 0.495(7) 0.036 Uiso 1 1 d . U . . .
H10B H -0.169(6) 0.385(5) 0.273(6) 0.036 Uiso 1 1 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
N1 C2 1.349(4) . ?
N1 C6 1.357(3) . ?
N1 K11 2.931(2) 2_646 ?
N1 K11 3.295(3) 1_454 ?
C2 N3 1.319(4) . ?
C2 H2 0.96(4) . ?
N3 C4 1.369(4) . ?
N3 K11 2.935(3) 2_747 ?
C4 C5 1.397(4) . ?
C4 N9 1.355(4) . ?
C4 K11 3.319(3) 2_747 ?
C5 C6 1.387(4) . ?
C5 N7 1.389(4) . ?
C6 N10 1.348(4) . ?
N7 C8 1.340(4) . ?
N7 K11 3.079(3) 2_647 ?
N7 K11 2.932(2) 1_455 ?
C8 N9 1.353(4) . ?
C8 K11 3.481(3) 1_455 ?
C8 H8 0.94(4) . ?
N9 K11 3.123(2) 2_747 ?
N9 K11 2.883(2) . ?
N10 K11 3.426(3) 1_454 ?
N10 H10A 0.79(4) . ?
N10 H10B 1.00(4) . ?
K11 N1 3.295(3) 1_656 ?
K11 N1 2.931(2) 2_656 ?
K11 N3 2.935(3) 2_757 ?
K11 C4 3.319(3) 2_757 ?
K11 N7 3.079(3) 2_657 ?
K11 N7 2.932(2) 1_655 ?
K11 C8 3.481(3) 1_655 ?
K11 N9 3.123(3) 2_757 ?
K11 N10 3.426(3) 1_656 ?
K11 K11 3.7804(3) 2_747 ?
K11 K11 3.7804(3) 2_757 ?

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
C2 N1 C6 116.8(2) . . ?
C2 N1 K11 119.20(19) . 1_454 ?
C2 N1 K11 113.94(17) . 2_646 ?
C6 N1 K11 90.36(17) . 1_454 ?
C6 N1 K11 127.96(18) . 2_646 ?
K11 N1 K11 74.52(6) 2_646 1_454 ?
N1 C2 H2 117(2) . . ?
N3 C2 N1 129.8(2) . . ?
N3 C2 H2 114(2) . . ?
C2 N3 C4 112.3(2) . . ?
C2 N3 K11 143.54(19) . 2_747 ?
C4 N3 K11 93.76(17) . 2_747 ?
N3 C4 C5 123.5(3) . . ?
N3 C4 K11 61.94(15) . 2_747 ?
C5 C4 K11 154.90(19) . 2_747 ?
N9 C4 N3 126.3(2) . . ?
N9 C4 C5 110.2(2) . . ?
N9 C4 K11 69.86(15) . 2_747 ?
C6 C5 C4 118.3(2) . . ?
C6 C5 N7 133.1(2) . . ?
N7 C5 C4 108.5(3) . . ?
N1 C6 C5 119.2(2) . . ?
N10 C6 N1 116.9(3) . . ?
N10 C6 C5 123.9(3) . . ?
C5 N7 K11 152.87(19) . 1_455 ?
C5 N7 K11 102.63(18) . 2_647 ?
C8 N7 C5 101.5(2) . . ?
C8 N7 K11 114.8(2) . 2_647 ?
C8 N7 K11 102.71(18) . 1_455 ?
K11 N7 K11 77.91(6) 1_455 2_647 ?
N7 C8 N9 117.9(3) . . ?
N7 C8 K11 55.24(15) . 1_455 ?
N7 C8 H8 120(2) . . ?
N9 C8 K11 168.2(2) . 1_455 ?
N9 C8 H8 122(2) . . ?
K11 C8 H8 65(2) 1_455 . ?
C4 N9 K11 86.10(16) . 2_747 ?
C4 N9 K11 120.90(17) . . ?
C8 N9 C4 101.8(2) . . ?
C8 N9 K11 118.47(19) . . ?
C8 N9 K11 151.9(2) . 2_747 ?
K11 N9 K11 77.91(6) . 2_747 ?
C6 N10 K11 85.00(18) . 1_454 ?
C6 N10 H10A 118(3) . . ?
C6 N10 H10B 121(2) . . ?
K11 N10 H10A 131(3) 1_454 . ?
K11 N10 H10B 69(2) 1_454 . ?
H10A N10 H10B 120(3) . . ?
N1 K11 N1 149.74(8) 2_656 1_656 ?
N1 K11 N3 126.70(8) 2_656 2_757 ?
N1 K11 C4 90.73(7) 1_656 2_757 ?
N1 K11 C4 106.19(7) 2_656 2_757 ?
N1 K11 N7 84.06(7) 2_656 1_655 ?
N1 K11 N7 77.74(6) 2_656 2_657 ?
N1 K11 C8 100.36(7) 2_656 1_655 ?
N1 K11 C8 65.83(7) 1_656 1_655 ?
N1 K11 N9 82.24(7) 2_656 2_757 ?
N1 K11 N10 40.06(6) 1_656 1_656 ?
N1 K11 N10 140.80(7) 2_656 1_656 ?
N1 K11 K11 101.58(6) 2_656 2_747 ?
N1 K11 K11 48.36(4) 1_656 2_747 ?
N1 K11 K11 151.12(5) 1_656 2_757 ?
N1 K11 K11 57.13(5) 2_656 2_757 ?
N3 K11 N1 77.05(6) 2_757 1_656 ?
N3 K11 C4 24.30(7) 2_757 2_757 ?
N3 K11 N7 87.08(7) 2_757 2_657 ?
N3 K11 C8 73.56(7) 2_757 1_655 ?
N3 K11 N9 47.18(7) 2_757 2_757 ?
N3 K11 N10 88.92(7) 2_757 1_656 ?
N3 K11 K11 74.23(5) 2_757 2_757 ?
N3 K11 K11 120.00(6) 2_757 2_747 ?
C4 K11 C8 60.85(7) 2_757 1_655 ?
C4 K11 N10 111.89(7) 2_757 1_656 ?
C4 K11 K11 121.05(5) 2_757 2_747 ?
C4 K11 K11 63.62(5) 2_757 2_757 ?
N7 K11 N1 126.55(6) 2_657 1_656 ?
N7 K11 N1 74.35(6) 1_655 1_656 ?
N7 K11 N3 95.20(7) 1_655 2_757 ?
N7 K11 C4 79.63(7) 1_655 2_757 ?
N7 K11 C4 94.87(7) 2_657 2_757 ?
N7 K11 N7 158.74(7) 1_655 2_657 ?
N7 K11 C8 22.06(7) 1_655 1_655 ?
N7 K11 C8 154.46(8) 2_657 1_655 ?
N7 K11 N9 74.62(7) 1_655 2_757 ?
N7 K11 N9 91.95(7) 2_657 2_757 ?
N7 K11 N10 89.90(7) 2_657 1_656 ?
N7 K11 N10 111.25(8) 1_655 1_656 ?
N7 K11 K11 52.78(5) 1_655 2_747 ?
N7 K11 K11 111.02(6) 1_655 2_757 ?
N7 K11 K11 49.31(5) 2_657 2_757 ?
N7 K11 K11 141.87(5) 2_657 2_747 ?
C8 K11 K11 108.02(6) 1_655 2_757 ?
C8 K11 K11 63.66(6) 1_655 2_747 ?
N9 K11 N1 83.28(7) . 2_656 ?
N9 K11 N1 80.03(7) . 1_656 ?
N9 K11 N1 111.23(6) 2_757 1_656 ?
N9 K11 N3 147.73(7) . 2_757 ?
N9 K11 C4 170.40(7) . 2_757 ?
N9 K11 C4 24.04(6) 2_757 2_757 ?
N9 K11 N7 88.63(7) . 2_657 ?
N9 K11 N7 100.16(7) . 1_655 ?
N9 K11 C8 62.71(7) 2_757 1_655 ?
N9 K11 C8 116.63(8) . 1_655 ?
N9 K11 N9 165.05(3) . 2_757 ?
N9 K11 N10 59.09(7) . 1_656 ?
N9 K11 N10 135.84(7) 2_757 1_656 ?
N9 K11 K11 48.21(5) 2_757 2_757 ?
N9 K11 K11 124.62(6) . 2_757 ?
N9 K11 K11 126.00(5) 2_757 2_747 ?
N9 K11 K11 53.88(5) . 2_747 ?
N10 K11 C8 105.87(8) 1_656 1_655 ?
N10 K11 K11 135.55(6) 1_656 2_757 ?
N10 K11 K11 66.35(6) 1_656 2_747 ?
K11 K11 K11 156.76(3) 2_747 2_757 ?

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 C2 N3 C4 1.2(5) . . . . ?
N1 C2 N3 K11 133.6(3) . . . 2_747 ?
N1 C6 N10 K11 -52.5(3) . . . 1_454 ?
C2 N1 C6 C5 1.3(4) . . . . ?
C2 N1 C6 N10 178.6(3) . . . . ?
C2 N3 C4 C5 2.5(4) . . . . ?
C2 N3 C4 N9 -177.3(3) . . . . ?
C2 N3 C4 K11 153.9(3) . . . 2_747 ?
N3 C4 C5 C6 -4.1(4) . . . . ?
N3 C4 C5 N7 179.0(3) . . . . ?
N3 C4 N9 C8 -179.6(3) . . . . ?
N3 C4 N9 K11 46.5(3) . . . . ?
N3 C4 N9 K11 -26.9(3) . . . 2_747 ?
C4 C5 C6 N1 1.9(4) . . . . ?
C4 C5 C6 N10 -175.2(3) . . . . ?
C4 C5 N7 C8 1.3(3) . . . . ?
C4 C5 N7 K11 -117.7(2) . . . 2_647 ?
C4 C5 N7 K11 154.2(3) . . . 1_455 ?
C5 C4 N9 C8 0.5(3) . . . . ?
C5 C4 N9 K11 -133.36(19) . . . . ?
C5 C4 N9 K11 153.2(2) . . . 2_747 ?
C5 C6 N10 K11 124.7(3) . . . 1_454 ?
C5 N7 C8 N9 -1.0(4) . . . . ?
C5 N7 C8 K11 167.7(3) . . . 1_455 ?
C6 N1 C2 N3 -3.1(5) . . . . ?
C6 C5 N7 C8 -175.1(3) . . . . ?
C6 C5 N7 K11 66.0(4) . . . 2_647 ?
C6 C5 N7 K11 -22.1(7) . . . 1_455 ?
N7 C5 C6 N1 178.0(3) . . . . ?
N7 C5 C6 N10 0.8(6) . . . . ?
N7 C8 N9 C4 0.4(4) . . . . ?
N7 C8 N9 K11 135.6(2) . . . . ?
N7 C8 N9 K11 -103.8(4) . . . 2_747 ?
N9 C4 C5 C6 175.8(2) . . . . ?
N9 C4 C5 N7 -1.2(3) . . . . ?
K11 N1 C2 N3 -171.2(3) 2_646 . . . ?
K11 N1 C2 N3 103.8(3) 1_454 . . . ?
K11 N1 C6 C5 -122.1(2) 1_454 . . . ?
K11 N1 C6 C5 167.4(2) 2_646 . . . ?
K11 N1 C6 N10 55.3(3) 1_454 . . . ?
K11 N1 C6 N10 -15.2(4) 2_646 . . . ?
K11 N3 C4 C5 -151.4(2) 2_747 . . . ?
K11 N3 C4 N9 28.8(3) 2_747 . . . ?
K11 C4 C5 C6 -98.8(5) 2_747 . . . ?
K11 C4 C5 N7 84.2(5) 2_747 . . . ?
K11 C4 N9 C8 -152.7(2) 2_747 . . . ?
K11 C4 N9 K11 73.41(13) 2_747 . . . ?
K11 N7 C8 N9 -168.8(2) 1_455 . . . ?
K11 N7 C8 N9 108.8(3) 2_647 . . . ?
K11 N7 C8 K11 -82.38(13) 2_647 . . 1_455 ?
K11 C8 N9 C4 -51.2(11) 1_455 . . . ?
K11 C8 N9 K11 -155.3(8) 1_455 . . 2_747 ?
K11 C8 N9 K11 84.1(11) 1_455 . . . ?

_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 2.593
_oxdiff_exptl_absorpt_empirical_full_min 0.693
####################################################################### 
# 
# 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_ck104
_database_code_depnum_ccdc_archive 'CCDC 2364420'
loop_
_audit_author_name
_audit_author_address
'Luc Van Meervelt'
;KU Leuven
Belgium
;
_audit_update_record             
;
2024-06-21 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT974_ck104               
;
PROBLEM: Check Calcd Negative Resid. Density on      Cs12      -3.41 eA-3  
RESPONSE: The large residual densities all locate around heavy Cs12 atom with the values (2.93-3.41 eA-3) smaller than the 0.1*Z eA-3 (Z = 55 for Cs). This should originate from the absorption correction or Fourier truncation error. 
;
_vrf_PLAT241_ck104               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       Cs12 Check 
RESPONSE: The larger displacement parameters for Cs12 might be related to the negative residual density on this atom, and to its large coordination sphere.
;
_vrf_PLAT971_ck104               
;
PROBLEM: Check Calcd Resid. Dens.  0.54Ang From Cs12            2.93 eA-3  
RESPONSE: The large residual densities all locate around heavy Cs12 atom with the values (2.93-3.41 eA-3) smaller than the 0.1*Z eA-3 (Z = 55 for Cs). This should originate from the absorption correction or Fourier truncation error. 
;
_vrf_PLAT972_ck104               
;
PROBLEM: Check Calcd Resid. Dens.  1.16Ang From Cs12           -3.34 eA-3  
RESPONSE: The large residual densities all locate around heavy Cs12 atom with the values (2.93-3.41 eA-3) smaller than the 0.1*Z eA-3 (Z = 55 for Cs). This should originate from the absorption correction or Fourier truncation error. 
;
# end Validation Reply Form
_audit_creation_date             2022-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
loop_
_audit_author_email
luc.vanmeervelt@kuleuven.be
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H4 Cs N5'
_chemical_formula_sum            'C5 H4 Cs N5'
_chemical_formula_weight         267.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         C5H4N5Cs1
_chemical_oxdiff_usercomment     'Cs adenine'
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'
Cs Cs -0.3680 2.1192 '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'

_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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   12.7149(8)
_cell_length_b                   11.1762(8)
_cell_length_c                   10.8144(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1536.77(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1370
_cell_measurement_theta_min      3.0620
_shelx_estimated_absorpt_T_max   0.329
_shelx_estimated_absorpt_T_min   0.200
_exptl_absorpt_coefficient_mu    4.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8275
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.356
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -34.00   1.00    2.50    --  -17.15 178.00  60.00   60
  2  ω    -25.00  92.00   1.00    2.50    --   19.03  19.00  60.00  117
  3  ω    -87.00 -62.00   1.00    2.50    --  -17.15 -77.00-150.00   25
  4  ω    -43.00  55.00   1.00    2.50    --  -17.15  38.00 -30.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0235396000
_diffrn_orient_matrix_UB_12      0.0353504000
_diffrn_orient_matrix_UB_13      -0.0469545000
_diffrn_orient_matrix_UB_21      0.0294668000
_diffrn_orient_matrix_UB_22      -0.0311588000
_diffrn_orient_matrix_UB_23      -0.0453976000
_diffrn_orient_matrix_UB_31      -0.0411516000
_diffrn_orient_matrix_UB_32      -0.0424729000
_diffrn_orient_matrix_UB_33      -0.0058685000
_diffrn_oxdiff_ac4_digest_frames 
;
017a3f1033c37a4ed9412e60b250994e7600028f87a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1336
_reflns_number_total             1571
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.777
_refine_diff_density_min         -3.401
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.113
_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)+(0.0521P)²+16.5633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1415
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
N1 N 0.3652(5) 0.2535(6) 0.0019(7) 0.0376(15) Uani 1 1 d . . . . .
C2 C 0.2607(6) 0.2688(8) -0.0050(8) 0.0424(19) Uani 1 1 d . . . . .
H2 H 0.237651 0.328573 -0.058354 0.051 Uiso 1 1 calc R U . . .
N3 N 0.1861(5) 0.2093(6) 0.0549(7) 0.0375(15) Uani 1 1 d . . . . .
C4 C 0.2260(5) 0.1252(7) 0.1339(7) 0.0336(17) Uani 1 1 d . . . . .
C5 C 0.3328(6) 0.1026(7) 0.1494(7) 0.0342(16) Uani 1 1 d . . . . .
C6 C 0.4040(6) 0.1690(7) 0.0792(7) 0.0343(16) Uani 1 1 d . . . . .
N7 N 0.3486(6) 0.0134(6) 0.2330(7) 0.0422(17) Uani 1 1 d . . . . .
C8 C 0.2477(7) -0.0111(8) 0.2657(8) 0.0429(19) Uani 1 1 d . . . . .
H8 H 0.232055 -0.068733 0.324934 0.051 Uiso 1 1 calc R U . . .
N9 N 0.1708(5) 0.0519(6) 0.2084(7) 0.0396(15) Uani 1 1 d . . . . .
N10 N 0.5104(5) 0.1527(8) 0.0839(8) 0.0483(19) Uani 1 1 d . . . . .
H10A H 0.540(8) 0.096(9) 0.138(9) 0.058 Uiso 1 1 d . U . . .
H10B H 0.562(8) 0.197(8) 0.044(9) 0.058 Uiso 1 1 d . U . . .
Cs11 Cs 0.500000 -0.20885(6) 0.250000 0.0332(2) Uani 1 2 d S T P . .
Cs12 Cs 0.000000 0.000000 0.000000 0.0998(6) Uani 1 2 d S . P . .


_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
N1 C2 1.343(10) . ?
N1 C6 1.354(10) . ?
N1 Cs11 3.257(7) 5_655 ?
N1 Cs12 3.245(7) 3 ?
C2 H2 0.9300 . ?
C2 N3 1.327(10) . ?
N3 C4 1.367(10) . ?
N3 Cs11 3.299(6) 6_566 ?
N3 Cs12 3.380(6) . ?
C4 C5 1.391(10) . ?
C4 N9 1.347(10) . ?
C4 Cs11 3.644(7) 6_566 ?
C4 Cs12 3.509(7) . ?
C5 C6 1.396(11) . ?
C5 N7 1.361(10) . ?
C6 N10 1.365(9) . ?
C6 Cs11 3.790(8) 5_655 ?
N7 C8 1.358(11) . ?
N7 Cs11 3.148(7) . ?
C8 H8 0.9300 . ?
C8 N9 1.355(11) . ?
C8 Cs11 3.899(9) . ?
N9 Cs11 3.474(7) 6_566 ?
N9 Cs12 3.183(7) . ?
N10 H10A 0.94(10) . ?
N10 H10B 0.93(10) . ?
N10 Cs11 3.668(8) 5_655 ?
Cs11 N1 3.257(7) 5_655 ?
Cs11 N1 3.257(7) 8_556 ?
Cs11 N3 3.299(6) 6_656 ?
Cs11 N3 3.299(6) 7_655 ?
Cs11 C4 3.644(7) 6_656 ?
Cs11 C4 3.644(7) 7_655 ?
Cs11 N7 3.148(7) 4_655 ?
Cs11 N9 3.474(7) 7_655 ?
Cs11 N9 3.474(7) 6_656 ?
Cs11 N10 3.668(8) 5_655 ?
Cs11 N10 3.668(8) 8_556 ?
Cs12 N1 3.245(7) 3_455 ?
Cs12 N1 3.245(7) 7_655 ?
Cs12 N3 3.380(6) 5 ?
Cs12 C4 3.509(7) 5 ?
Cs12 N9 3.183(7) 5 ?
Cs12 Cs11 4.2306(6) 2_544 ?
Cs12 Cs11 4.2306(6) 6_566 ?
Cs12 Cs12 5.4072(5) 4 ?
Cs12 Cs12 5.4072(5) 4_554 ?

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
C2 N1 C6 119.0(7) . . ?
C2 N1 Cs11 119.6(5) . 5_655 ?
C2 N1 Cs12 114.5(5) . 3 ?
C6 N1 Cs11 102.6(5) . 5_655 ?
C6 N1 Cs12 113.8(5) . 3 ?
Cs12 N1 Cs11 81.19(15) 3 5_655 ?
N1 C2 H2 116.0 . . ?
N3 C2 N1 128.0(8) . . ?
N3 C2 H2 116.0 . . ?
C2 N3 C4 112.6(7) . . ?
C2 N3 Cs11 133.3(5) . 6_566 ?
C2 N3 Cs12 139.6(6) . . ?
C4 N3 Cs11 93.3(4) . 6_566 ?
C4 N3 Cs12 83.9(4) . . ?
Cs11 N3 Cs12 78.59(13) 6_566 . ?
N3 C4 C5 124.2(7) . . ?
N3 C4 Cs11 64.7(4) . 6_566 ?
N3 C4 Cs12 73.3(4) . . ?
C5 C4 Cs11 145.1(5) . 6_566 ?
C5 C4 Cs12 141.0(5) . . ?
N9 C4 N3 126.8(7) . . ?
N9 C4 C5 109.0(7) . . ?
N9 C4 Cs11 72.1(4) . 6_566 ?
N9 C4 Cs12 65.0(4) . . ?
Cs12 C4 Cs11 72.50(13) . 6_566 ?
C4 C5 C6 118.1(7) . . ?
N7 C5 C4 110.9(7) . . ?
N7 C5 C6 130.9(7) . . ?
N1 C6 C5 118.0(7) . . ?
N1 C6 N10 118.5(7) . . ?
N1 C6 Cs11 57.0(4) . 5_655 ?
C5 C6 Cs11 141.5(5) . 5_655 ?
N10 C6 C5 123.5(8) . . ?
N10 C6 Cs11 74.5(5) . 5_655 ?
C5 N7 Cs11 135.0(5) . . ?
C8 N7 C5 100.4(7) . . ?
C8 N7 Cs11 113.8(5) . . ?
N7 C8 H8 121.4 . . ?
N7 C8 Cs11 47.6(4) . . ?
N9 C8 N7 117.2(7) . . ?
N9 C8 H8 121.4 . . ?
N9 C8 Cs11 150.3(6) . . ?
Cs11 C8 H8 79.2 . . ?
C4 N9 C8 102.3(6) . . ?
C4 N9 Cs11 86.3(4) . 6_566 ?
C4 N9 Cs12 92.4(4) . . ?
C8 N9 Cs11 142.4(6) . 6_566 ?
C8 N9 Cs12 136.2(6) . . ?
Cs12 N9 Cs11 78.78(15) . 6_566 ?
C6 N10 H10A 120(6) . . ?
C6 N10 H10B 128(6) . . ?
C6 N10 Cs11 84.5(5) . 5_655 ?
H10A N10 H10B 111(9) . . ?
Cs11 N10 H10A 138(6) 5_655 . ?
Cs11 N10 H10B 59(6) 5_655 . ?
N1 Cs11 N1 162.4(2) 5_655 8_556 ?
N1 Cs11 N3 96.61(16) 8_556 7_655 ?
N1 Cs11 N3 78.47(16) 5_655 7_655 ?
N1 Cs11 N3 96.61(16) 5_655 6_656 ?
N1 Cs11 N3 78.47(16) 8_556 6_656 ?
N1 Cs11 C4 92.79(16) 5_655 7_655 ?
N1 Cs11 C4 92.79(16) 8_556 6_656 ?
N1 Cs11 C4 78.20(16) 8_556 7_655 ?
N1 Cs11 C4 78.20(16) 5_655 6_656 ?
N1 Cs11 N9 95.91(17) 5_655 7_655 ?
N1 Cs11 N9 70.21(17) 5_655 6_656 ?
N1 Cs11 N9 70.21(17) 8_556 7_655 ?
N1 Cs11 N9 95.91(17) 8_556 6_656 ?
N1 Cs11 N10 38.88(16) 5_655 5_655 ?
N1 Cs11 N10 38.88(16) 8_556 8_556 ?
N1 Cs11 N10 146.18(15) 5_655 8_556 ?
N1 Cs11 N10 146.18(15) 8_556 5_655 ?
N3 Cs11 N3 147.8(2) 7_655 6_656 ?
N3 Cs11 C4 130.15(17) 7_655 6_656 ?
N3 Cs11 C4 22.00(17) 7_655 7_655 ?
N3 Cs11 C4 130.15(17) 6_656 7_655 ?
N3 Cs11 C4 22.00(17) 6_656 6_656 ?
N3 Cs11 N9 108.52(16) 6_656 7_655 ?
N3 Cs11 N9 108.52(16) 7_655 6_656 ?
N3 Cs11 N9 41.89(17) 6_656 6_656 ?
N3 Cs11 N9 41.89(17) 7_655 7_655 ?
N3 Cs11 N10 52.56(16) 7_655 5_655 ?
N3 Cs11 N10 134.66(15) 7_655 8_556 ?
N3 Cs11 N10 134.66(15) 6_656 5_655 ?
N3 Cs11 N10 52.56(16) 6_656 8_556 ?
C4 Cs11 C4 118.8(2) 7_655 6_656 ?
C4 Cs11 N10 73.70(17) 6_656 8_556 ?
C4 Cs11 N10 117.06(16) 6_656 5_655 ?
C4 Cs11 N10 73.70(17) 7_655 5_655 ?
C4 Cs11 N10 117.06(16) 7_655 8_556 ?
N7 Cs11 N1 113.18(18) 4_655 8_556 ?
N7 Cs11 N1 81.25(18) 4_655 5_655 ?
N7 Cs11 N1 113.18(18) . 5_655 ?
N7 Cs11 N1 81.25(18) . 8_556 ?
N7 Cs11 N3 75.09(18) 4_655 6_656 ?
N7 Cs11 N3 75.09(18) . 7_655 ?
N7 Cs11 N3 134.02(18) . 6_656 ?
N7 Cs11 N3 134.02(18) 4_655 7_655 ?
N7 Cs11 C4 154.72(19) 4_655 7_655 ?
N7 Cs11 C4 84.20(18) . 7_655 ?
N7 Cs11 C4 84.20(18) 4_655 6_656 ?
N7 Cs11 C4 154.72(19) . 6_656 ?
N7 Cs11 N7 75.8(3) 4_655 . ?
N7 Cs11 N9 102.55(17) . 7_655 ?
N7 Cs11 N9 175.72(18) 4_655 7_655 ?
N7 Cs11 N9 175.72(18) . 6_656 ?
N7 Cs11 N9 102.55(17) 4_655 6_656 ?
N7 Cs11 N10 86.82(18) . 8_556 ?
N7 Cs11 N10 77.60(18) . 5_655 ?
N7 Cs11 N10 86.82(18) 4_655 5_655 ?
N7 Cs11 N10 77.60(18) 4_655 8_556 ?
N9 Cs11 C4 21.65(17) 6_656 6_656 ?
N9 Cs11 C4 98.38(17) 7_655 6_656 ?
N9 Cs11 C4 98.38(17) 6_656 7_655 ?
N9 Cs11 C4 21.65(17) 7_655 7_655 ?
N9 Cs11 N9 79.3(2) 7_655 6_656 ?
N9 Cs11 N10 106.36(17) 7_655 8_556 ?
N9 Cs11 N10 106.36(17) 6_656 5_655 ?
N9 Cs11 N10 88.96(17) 6_656 8_556 ?
N9 Cs11 N10 88.96(17) 7_655 5_655 ?
N10 Cs11 N10 160.3(3) 8_556 5_655 ?
N1 Cs12 N1 180.00(18) 7_655 3_455 ?
N1 Cs12 N3 77.48(15) 7_655 5 ?
N1 Cs12 N3 102.52(15) 3_455 5 ?
N1 Cs12 N3 77.48(15) 3_455 . ?
N1 Cs12 N3 102.52(15) 7_655 . ?
N1 Cs12 C4 84.46(16) 7_655 . ?
N1 Cs12 C4 84.46(16) 3_455 5 ?
N1 Cs12 C4 95.54(16) 7_655 5 ?
N1 Cs12 C4 95.54(16) 3_455 . ?
N1 Cs12 Cs11 130.47(12) 3_455 2_544 ?
N1 Cs12 Cs11 130.47(12) 7_655 6_566 ?
N1 Cs12 Cs11 49.53(12) 3_455 6_566 ?
N1 Cs12 Cs11 49.53(12) 7_655 2_544 ?
N1 Cs12 Cs12 90.36(12) 7_655 4_554 ?
N1 Cs12 Cs12 90.36(12) 3_455 4 ?
N1 Cs12 Cs12 89.64(12) 7_655 4 ?
N1 Cs12 Cs12 89.64(12) 3_455 4_554 ?
N3 Cs12 N3 180.0 5 . ?
N3 Cs12 C4 22.80(17) . . ?
N3 Cs12 C4 157.20(17) 5 . ?
N3 Cs12 C4 22.80(17) 5 5 ?
N3 Cs12 C4 157.20(17) . 5 ?
N3 Cs12 Cs11 49.86(11) 5 2_544 ?
N3 Cs12 Cs11 130.14(11) 5 6_566 ?
N3 Cs12 Cs11 49.86(11) . 6_566 ?
N3 Cs12 Cs11 130.14(11) . 2_544 ?
N3 Cs12 Cs12 100.12(12) . 4_554 ?
N3 Cs12 Cs12 79.88(12) 5 4_554 ?
N3 Cs12 Cs12 100.12(12) 5 4 ?
N3 Cs12 Cs12 79.88(12) . 4 ?
C4 Cs12 C4 180.0 5 . ?
C4 Cs12 Cs11 55.22(11) . 6_566 ?
C4 Cs12 Cs11 55.22(11) 5 2_544 ?
C4 Cs12 Cs11 124.78(11) . 2_544 ?
C4 Cs12 Cs11 124.78(11) 5 6_566 ?
C4 Cs12 Cs12 114.37(13) 5 4 ?
C4 Cs12 Cs12 65.63(13) 5 4_554 ?
C4 Cs12 Cs12 65.63(13) . 4 ?
C4 Cs12 Cs12 114.37(13) . 4_554 ?
N9 Cs12 N1 77.88(17) . 7_655 ?
N9 Cs12 N1 102.12(17) . 3_455 ?
N9 Cs12 N1 102.12(17) 5 7_655 ?
N9 Cs12 N1 77.88(17) 5 3_455 ?
N9 Cs12 N3 43.27(17) . . ?
N9 Cs12 N3 136.73(17) 5 . ?
N9 Cs12 N3 136.73(17) . 5 ?
N9 Cs12 N3 43.27(17) 5 5 ?
N9 Cs12 C4 22.55(18) 5 5 ?
N9 Cs12 C4 157.45(18) 5 . ?
N9 Cs12 C4 22.55(18) . . ?
N9 Cs12 C4 157.45(18) . 5 ?
N9 Cs12 N9 180.0 . 5 ?
N9 Cs12 Cs11 126.35(13) . 2_544 ?
N9 Cs12 Cs11 53.65(13) . 6_566 ?
N9 Cs12 Cs11 126.35(13) 5 6_566 ?
N9 Cs12 Cs11 53.65(13) 5 2_544 ?
N9 Cs12 Cs12 44.92(13) 5 4_554 ?
N9 Cs12 Cs12 135.08(13) . 4_554 ?
N9 Cs12 Cs12 135.08(13) 5 4 ?
N9 Cs12 Cs12 44.92(13) . 4 ?
Cs11 Cs12 Cs11 180.0 6_566 2_544 ?
Cs11 Cs12 Cs12 129.722(7) 6_566 4_554 ?
Cs11 Cs12 Cs12 50.278(7) 6_566 4 ?
Cs11 Cs12 Cs12 50.278(7) 2_544 4_554 ?
Cs11 Cs12 Cs12 129.722(7) 2_544 4 ?
Cs12 Cs12 Cs12 180.0 4 4_554 ?

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 C2 N3 C4 1.6(13) . . . . ?
N1 C2 N3 Cs11 120.1(8) . . . 6_566 ?
N1 C2 N3 Cs12 -106.5(10) . . . . ?
N1 C6 N10 Cs11 -37.4(7) . . . 5_655 ?
C2 N1 C6 C5 -0.8(12) . . . . ?
C2 N1 C6 N10 178.9(8) . . . . ?
C2 N1 C6 Cs11 134.6(8) . . . 5_655 ?
C2 N3 C4 C5 -0.7(11) . . . . ?
C2 N3 C4 N9 179.0(8) . . . . ?
C2 N3 C4 Cs11 140.2(7) . . . 6_566 ?
C2 N3 C4 Cs12 -141.7(7) . . . . ?
N3 C4 C5 C6 -0.7(12) . . . . ?
N3 C4 C5 N7 -179.4(7) . . . . ?
N3 C4 N9 C8 -179.6(8) . . . . ?
N3 C4 N9 Cs11 -36.6(7) . . . 6_566 ?
N3 C4 N9 Cs12 42.0(8) . . . . ?
C4 C5 C6 N1 1.5(11) . . . . ?
C4 C5 C6 N10 -178.2(8) . . . . ?
C4 C5 C6 Cs11 -69.8(10) . . . 5_655 ?
C4 C5 N7 C8 -1.4(9) . . . . ?
C4 C5 N7 Cs11 138.5(6) . . . . ?
C5 C4 N9 C8 0.2(9) . . . . ?
C5 C4 N9 Cs11 143.2(6) . . . 6_566 ?
C5 C4 N9 Cs12 -138.2(5) . . . . ?
C5 C6 N10 Cs11 142.2(8) . . . 5_655 ?
C5 N7 C8 N9 1.7(10) . . . . ?
C5 N7 C8 Cs11 150.2(8) . . . . ?
C6 N1 C2 N3 -0.9(14) . . . . ?
C6 C5 N7 C8 -179.8(9) . . . . ?
C6 C5 N7 Cs11 -39.9(13) . . . . ?
N7 C5 C6 N1 179.8(8) . . . . ?
N7 C5 C6 N10 0.2(14) . . . . ?
N7 C5 C6 Cs11 108.6(10) . . . 5_655 ?
N7 C8 N9 C4 -1.2(10) . . . . ?
N7 C8 N9 Cs11 -101.3(10) . . . 6_566 ?
N7 C8 N9 Cs12 105.7(9) . . . . ?
N9 C4 C5 C6 179.5(7) . . . . ?
N9 C4 C5 N7 0.8(9) . . . . ?
Cs11 N1 C2 N3 126.1(8) 5_655 . . . ?
Cs11 N1 C6 C5 -135.4(6) 5_655 . . . ?
Cs11 N1 C6 N10 44.3(8) 5_655 . . . ?
Cs11 N3 C4 C5 -140.9(7) 6_566 . . . ?
Cs11 N3 C4 N9 38.9(8) 6_566 . . . ?
Cs11 N3 C4 Cs12 78.15(14) 6_566 . . . ?
Cs11 C4 C5 C6 -94.8(11) 6_566 . . . ?
Cs11 C4 C5 N7 86.5(10) 6_566 . . . ?
Cs11 C4 N9 C8 -143.0(6) 6_566 . . . ?
Cs11 C4 N9 Cs12 78.59(15) 6_566 . . . ?
Cs11 N7 C8 N9 -148.5(6) . . . . ?
Cs11 C8 N9 C4 -52.3(13) . . . . ?
Cs11 C8 N9 Cs11 -152.4(6) . . . 6_566 ?
Cs11 C8 N9 Cs12 54.5(15) . . . . ?
Cs12 N1 C2 N3 -140.2(8) 3 . . . ?
Cs12 N1 C6 C5 138.8(6) 3 . . . ?
Cs12 N1 C6 N10 -41.5(9) 3 . . . ?
Cs12 N1 C6 Cs11 -85.8(3) 3 . . 5_655 ?
Cs12 N3 C4 C5 141.0(7) . . . . ?
Cs12 N3 C4 N9 -39.3(7) . . . . ?
Cs12 N3 C4 Cs11 -78.15(14) . . . 6_566 ?
Cs12 C4 C5 C6 106.0(9) . . . . ?
Cs12 C4 C5 N7 -72.7(11) . . . . ?
Cs12 C4 N9 C8 138.4(6) . . . . ?
Cs12 C4 N9 Cs11 -78.59(15) . . . 6_566 ?

_olex2_date_sample_data_collection 2022-11-10
_olex2_date_sample_submission    2022-11-10
_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 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.745
