# Supplementary Information (SI) for CrystEngComm.
# 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_cyclam(OH)42SA
_database_code_depnum_ccdc_archive 'CCDC 2549780'
loop_
_audit_author_name
_audit_author_address
'Vladislav Lesnikov'
;ZIOC RAS
Russia
;
_audit_update_record             
;
2026-04-27 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H26 N4 O4, 2(C7 H5 O3)'
_chemical_formula_sum            'C24 H36 N4 O10'
_chemical_formula_weight         540.57
_chemical_melting_point          182
_chemical_oxdiff_formula         C12N2O5H18
_chemical_oxdiff_usercomment     LVK890
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.6397(3)
_cell_length_b                   12.5697(4)
_cell_length_c                   11.4557(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.182(3)
_cell_angle_gamma                90
_cell_volume                     1311.00(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7032
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7830
_cell_measurement_theta_min      4.8600
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0622
0 1 -1 0.0787
1 0 0 0.0252
-1 0 0 0.0586
-2 -1 -1 0.0640
-1 -1 1 0.0453
1 1 -1 0.0715
-1 0 -2 0.0829
-1 -1 2 0.0625
0 0 -1 0.0825
-1 -2 -1 0.0697
1 2 0 0.0473
0 1 1 0.0677
0 2 1 0.0502
0 -2 -1 0.0686
1 -1 -2 0.0542
1 -2 -2 0.0494
-1 2 1 0.0447
1 -2 0 0.0606
-1 0 1 0.0538

_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.084
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
0.0000 -0.9985 1.0011 -0.0273 -0.1218 0.1403
-0.0000 0.9985 -1.0011 0.0273 0.1218 -0.1403
0.9998 0.0006 0.0006 0.0007 -0.1518 -0.0750
-0.9998 -0.0006 -0.0006 -0.0007 0.1518 0.0750
-1.9988 -1.0013 -1.0015 -0.1781 0.3643 0.1308
-0.9998 -0.9991 1.0004 -0.0280 0.0299 0.2153
0.9998 0.9991 -1.0004 0.0280 -0.0299 -0.2153
-0.9989 -0.0022 -2.0019 -0.1501 0.3344 -0.0845
-1.0003 -0.9983 2.0011 0.0467 -0.0614 0.2951
0.0004 -0.0008 -1.0006 -0.0747 0.0913 -0.0798
-0.9985 -2.0000 -1.0005 -0.2794 0.1820 0.1163
0.9989 1.9992 -0.0002 0.2047 -0.0907 -0.1960
-0.0009 1.0001 1.0002 0.1767 -0.0608 0.0193
-0.0013 1.9994 0.9998 0.2787 -0.0303 -0.0412
0.0013 -1.9994 -0.9998 -0.2787 0.0303 0.0412
1.0011 -1.0002 -2.0002 -0.2506 0.0004 -0.1741
1.0016 -1.9995 -1.9998 -0.3526 -0.0301 -0.1136
-1.0011 1.9987 0.9992 0.2779 0.1215 0.0338
1.0007 -1.9980 0.0015 -0.2033 -0.2128 0.0460
-1.0003 0.0002 1.0000 0.0740 0.0604 0.1548

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19442
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.048
_diffrn_reflns_theta_min         4.857
_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 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  29.00   0.50    0.35    --  -44.60  82.00  76.00  204
  2  ω    -21.00  73.00   0.50    0.35    --   44.60 -82.00 -44.00  188
  3  ω   -167.00 -79.00   0.50    1.40    --  -93.75 -82.00 -44.00  176
  4  ω     43.00 144.00   0.50    1.40    --  115.25 -82.00 -44.00  202
  5  ω    101.00 178.00   0.50    1.40    --  115.25  82.00  76.00  154
  6  ω    101.00 178.00   0.50    1.40    --  115.25  82.00  76.00  154
  7  ω    -43.00  31.00   0.50    0.35    --  -44.60  38.00-180.00  148
  8  ω    -73.00  29.00   0.50    0.35    --  -44.60  82.00  76.00  204
  9  ω     -1.00  80.00   0.50    0.35    --   44.60 -99.00-180.00  162
 10  ω    -32.00  27.00   0.50    0.35    --   44.60 -19.00-180.00  118
 11  ω    -51.00 -20.00   0.50    1.40    --  -93.75  45.00  90.00   62
 12  ω   -122.00 -20.00   0.50    1.40    --  -93.75  82.00  76.00  204
 13  ω     43.00  71.00   0.50    1.40    --  115.25 -61.00 150.00   56
 14  ω     43.00 105.00   0.50    1.40    --  115.25 -95.00-150.00  124
 15  ω     43.00 105.00   0.50    1.40    --  115.25 -95.00-180.00  124
 16  ω     45.00 111.00   0.50    1.40    --  115.25-125.00 120.00  132
 17  ω     90.00 178.00   0.50    1.40    --  115.25  15.00-120.00  176
 18  ω     43.00 105.00   0.50    1.40    --  115.25 -95.00-150.00  124
 19  ω     43.00 105.00   0.50    1.40    --  115.25 -95.00 -90.00  124
 20  ω     43.00  71.00   0.50    1.40    --  115.25 -61.00 -90.00   56
 21  ω     43.00  71.00   0.50    1.40    --  115.25 -61.00   0.00   56
 22  ω     97.00 178.00   0.50    1.40    --  115.25  45.00  30.00  162
 23  ω     43.00 105.00   0.50    1.40    --  115.25 -77.00 -30.00  124
 24  ω     97.00 178.00   0.50    1.40    --  115.25  30.00-180.00  162
 25  ω     97.00 178.00   0.50    1.40    --  115.25  45.00  60.00  162
 26  ω     97.00 178.00   0.50    1.40    --  115.25  45.00  60.00  162
 27  ω     43.00 105.00   0.50    1.40    --  115.25 -77.00   0.00  124
 28  ω     43.00  71.00   0.50    1.40    --  115.25 -61.00  60.00   56
 29  ω     95.00 178.00   0.50    1.40    --  115.25 125.00  30.00  166
 30  ω     43.00  71.00   0.50    1.40    --  115.25 -61.00 -60.00   56
 31  ω     96.00 178.00   0.50    1.40    --  115.25  61.00-150.00  164
 32  ω     43.00 105.00   0.50    1.40    --  115.25 -77.00  90.00  124
 33  ω     97.00 178.00   0.50    1.40    --  115.25  45.00 -90.00  162
 34  ω     97.00 178.00   0.50    1.40    --  115.25  45.00 120.00  162
 35  ω     43.00 105.00   0.50    1.40    --  115.25 -77.00  30.00  124
 36  ω     87.00 140.00   0.50    1.40    --  115.25 -85.00  63.02  106
 37  ω    102.00 133.00   0.50    1.40    --  115.25  30.00-180.00   62
 38  ω     50.00  97.00   0.50    1.40    --  115.25 -77.00-120.00   94
 39  ω     97.00 123.00   0.50    1.40    --  115.25 125.00  30.00   52
 40  ω    124.00 151.00   0.50    1.40    --  115.25  45.00 -30.00   54
 41  ω    121.00 166.00   0.50    1.40    --  115.25 125.00 120.00   90
 42  ω     91.00 117.00   0.50    1.40    --  115.25  15.00 -60.00   52
 43  ω     91.00 116.00   0.50    1.40    --  115.25  77.00  30.00   50
 44  ω     47.00  90.00   0.50    1.40    --  115.25 -77.00-150.00   86
;
_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      0.0006015000
_diffrn_orient_matrix_UB_12      0.1020925000
_diffrn_orient_matrix_UB_13      0.0745512000
_diffrn_orient_matrix_UB_21      -0.1517409000
_diffrn_orient_matrix_UB_22      0.0304303000
_diffrn_orient_matrix_UB_23      -0.0913516000
_diffrn_orient_matrix_UB_31      -0.0750675000
_diffrn_orient_matrix_UB_32      -0.0605470000
_diffrn_orient_matrix_UB_33      0.0797489000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2300
_reflns_number_total             2831
_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 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.070
_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)+(0.0654P)²+0.4439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5A), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O2 O 0.79837(14) 0.60858(11) 1.11151(12) 0.0426(3) Uani 1 1 d . . . . .
H2 H 0.777(3) 0.569(2) 1.172(3) 0.064 Uiso 1 1 d . U . . .
O1 O 0.56494(18) 0.31783(13) 0.76875(12) 0.0527(4) Uani 1 1 d . . . . .
H1 H 0.519(4) 0.367(3) 0.712(3) 0.079 Uiso 1 1 d . U . . .
O3 O 0.34544(14) 0.50564(10) 0.76314(11) 0.0368(3) Uani 1 1 d . . . . .
O4 O 0.41503(14) 0.45535(11) 0.60469(11) 0.0410(3) Uani 1 1 d . . . . .
O5 O 0.26259(15) 0.50991(12) 0.38213(12) 0.0451(3) Uani 1 1 d . . . . .
H5 H 0.339(3) 0.479(2) 0.454(3) 0.068 Uiso 1 1 d . U . . .
N1 N 0.54398(17) 0.35002(13) 0.88046(14) 0.0387(3) Uani 1 1 d . . . . .
H1A H 0.491(3) 0.412(2) 0.862(2) 0.058 Uiso 1 1 d . U . . .
N2 N 0.66637(15) 0.59381(13) 1.00529(13) 0.0377(3) Uani 1 1 d . . . . .
C1 C 0.33041(18) 0.50655(14) 0.64978(16) 0.0335(4) Uani 1 1 d . . . . .
C2 C 0.20881(18) 0.57024(13) 0.56311(15) 0.0326(3) Uani 1 1 d . . . . .
C3 C 0.18097(18) 0.56809(14) 0.43500(16) 0.0344(4) Uani 1 1 d . . . . .
C4 C 0.06536(19) 0.62751(15) 0.35669(16) 0.0379(4) Uani 1 1 d . . . . .
H4 H 0.046658 0.626148 0.269949 0.046 Uiso 1 1 calc R U . . .
C5 C -0.02193(19) 0.68832(15) 0.40528(17) 0.0392(4) Uani 1 1 d . . . . .
H5A H -0.100407 0.728552 0.351357 0.047 Uiso 1 1 calc R U . . .
C6 C 0.00347(19) 0.69150(15) 0.53210(18) 0.0396(4) Uani 1 1 d . . . . .
H6 H -0.056920 0.733597 0.564788 0.048 Uiso 1 1 calc R U . . .
C7 C 0.11789(18) 0.63249(14) 0.60986(16) 0.0353(4) Uani 1 1 d . . . . .
H7 H 0.135314 0.634081 0.696421 0.042 Uiso 1 1 calc R U . . .
C8 C 0.69068(19) 0.36672(16) 0.97591(16) 0.0380(4) Uani 1 1 d . . . . .
H8A H 0.742856 0.297741 0.994766 0.046 Uiso 1 1 calc R U . . .
H8B H 0.676989 0.393194 1.052786 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7841(2) 0.44542(18) 0.93411(18) 0.0455(5) Uani 1 1 d . . . . .
H9A H 0.800987 0.417090 0.859256 0.055 Uiso 1 1 calc R U . . .
H9B H 0.880906 0.451749 0.999640 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7163(2) 0.55538(17) 0.90551(17) 0.0439(4) Uani 1 1 d . . . . .
H10A H 0.789696 0.605488 0.893577 0.053 Uiso 1 1 calc R U . . .
H10B H 0.631978 0.552770 0.827683 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5957(2) 0.69733(16) 0.97853(19) 0.0449(5) Uani 1 1 d . . . . .
H11A H 0.510382 0.693074 0.901565 0.054 Uiso 1 1 calc R U . . .
H11B H 0.665696 0.749922 0.965580 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4550(2) 0.26658(15) 0.91653(19) 0.0463(5) Uani 1 1 d . . . . .
H12A H 0.514858 0.201270 0.941551 0.056 Uiso 1 1 calc R U . . .
H12B H 0.368311 0.248892 0.844166 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 H2 0.93(3) . ?
O2 N2 1.4549(18) . ?
O1 H1 0.90(4) . ?
O1 N1 1.419(2) . ?
O3 C1 1.258(2) . ?
O4 C1 1.274(2) . ?
O5 H5 0.98(3) . ?
O5 C3 1.354(2) . ?
N1 H1A 0.92(3) . ?
N1 C8 1.491(2) . ?
N1 C12 1.496(3) . ?
N2 C10 1.460(3) . ?
N2 C11 1.454(3) . ?
C1 C2 1.495(2) . ?
C2 C3 1.403(2) . ?
C2 C7 1.406(2) . ?
C3 C4 1.396(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5A 0.9500 . ?
C5 C6 1.392(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.517(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.518(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.509(3) 3_667 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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 O2 H2 101.8(18) . . ?
N1 O1 H1 106(2) . . ?
C3 O5 H5 103.1(17) . . ?
O1 N1 H1A 105.3(17) . . ?
O1 N1 C8 108.65(14) . . ?
O1 N1 C12 108.27(15) . . ?
C8 N1 H1A 112.1(17) . . ?
C8 N1 C12 112.81(15) . . ?
C12 N1 H1A 109.4(16) . . ?
O2 N2 C10 105.93(13) . . ?
C11 N2 O2 106.41(14) . . ?
C11 N2 C10 112.52(15) . . ?
O3 C1 O4 122.80(16) . . ?
O3 C1 C2 119.30(15) . . ?
O4 C1 C2 117.90(15) . . ?
C3 C2 C1 121.54(15) . . ?
C3 C2 C7 118.71(15) . . ?
C7 C2 C1 119.73(15) . . ?
O5 C3 C2 122.60(16) . . ?
O5 C3 C4 117.39(15) . . ?
C4 C3 C2 120.01(16) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.03(16) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5A 119.5 . . ?
C4 C5 C6 120.96(16) . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.09(16) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.20(16) . . ?
C6 C7 H7 119.4 . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
N1 C8 C9 112.25(15) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 113.78(15) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
N2 C10 C9 111.20(15) . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 C12 110.68(15) . 3_667 ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 3_667 . ?
C12 C11 H11B 109.5 3_667 . ?
N1 C12 C11 111.99(15) . 3_667 ?
N1 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 3_667 . ?
C11 C12 H12B 109.2 3_667 . ?
H12A C12 H12B 107.9 . . ?

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
O2 H2 O3 0.93(3) 1.84(3) 2.7117(18) 154(3) 3_667 yes
O1 H1 O4 0.90(4) 1.71(4) 2.6122(19) 174(3) . yes
O5 H5 O4 0.98(3) 1.67(3) 2.5822(19) 152(3) . yes
N1 H1A O3 0.92(3) 1.89(3) 2.758(2) 156(2) . 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
O2 N2 C10 C9 66.33(18) . . . . ?
O2 N2 C11 C12 -64.87(18) . . . 3_667 ?
O1 N1 C8 C9 55.6(2) . . . . ?
O1 N1 C12 C11 -169.85(15) . . . 3_667 ?
O3 C1 C2 C3 -175.51(16) . . . . ?
O3 C1 C2 C7 3.3(2) . . . . ?
O4 C1 C2 C3 4.6(2) . . . . ?
O4 C1 C2 C7 -176.56(16) . . . . ?
O5 C3 C4 C5 179.90(17) . . . . ?
N1 C8 C9 C10 60.2(2) . . . . ?
C1 C2 C3 O5 -0.8(3) . . . . ?
C1 C2 C3 C4 179.20(16) . . . . ?
C1 C2 C7 C6 -179.34(16) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C2 C7 C6 -0.5(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
C7 C2 C3 O5 -179.67(16) . . . . ?
C7 C2 C3 C4 0.4(3) . . . . ?
C8 N1 C12 C11 69.87(19) . . . 3_667 ?
C8 C9 C10 N2 49.0(2) . . . . ?
C10 N2 C11 C12 179.55(15) . . . 3_667 ?
C11 N2 C10 C9 -177.79(15) . . . . ?
C12 N1 C8 C9 175.69(16) . . . . ?

_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 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_cyclam(OH)42BA_III+IV
_database_code_depnum_ccdc_archive 'CCDC 2549776'
loop_
_audit_author_name
_audit_author_address
'Vladislav Lesnikov'
;ZIOC RAS
Russia
;
_audit_update_record             
;
2026-04-27 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H26 N4 O4, 2(C7 H5 O2)'
_chemical_formula_sum            'C24 H36 N4 O8'
_chemical_formula_weight         508.57
_chemical_melting_point          189
_chemical_oxdiff_formula         C48N8O16H72
_chemical_oxdiff_usercomment     LVK891
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.67830(10)
_cell_length_b                   14.28580(10)
_cell_length_c                   15.58140(10)
_cell_angle_alpha                116.2820(10)
_cell_angle_beta                 103.0840(10)
_cell_angle_gamma                94.6640(10)
_cell_volume                     2600.99(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31761
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7040
_cell_measurement_theta_min      3.2790
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0614
1 0 -1 0.0647
-1 -2 1 0.0935
0 -2 1 0.1019
0 2 -1 0.1334
2 0 -1 0.0429
2 -2 1 0.0748
0 -1 1 0.1169
0 1 -1 0.1404
-2 1 0 0.0717
-1 0 0 0.0200
1 0 0 0.0206
-2 0 -1 0.0450
1 1 2 0.1042
-1 -1 -2 0.0923

_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.041
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
-1.0000 -0.0000 1.0000 0.0399 -0.0443 0.1254
1.0000 0.0000 -1.0000 -0.0399 0.0443 -0.1254
-1.0000 -2.0000 1.0000 -0.1419 0.1124 0.1792
-0.0000 -2.0000 1.0000 -0.1897 0.0482 0.0923
0.0000 2.0000 -1.0000 0.1897 -0.0482 -0.0923
2.0000 0.0000 -1.0000 -0.0877 -0.0199 -0.2124
2.0000 -2.0000 1.0000 -0.2854 -0.0802 -0.0816
-0.0000 -1.0000 1.0000 -0.0988 -0.0301 0.0654
0.0000 1.0000 -1.0000 0.0988 0.0301 -0.0654
-2.0000 1.0000 -0.0000 0.1866 0.0501 0.1470
-1.0000 -0.0000 0.0000 0.0479 0.0642 0.0870
1.0000 0.0000 -0.0000 -0.0479 -0.0642 -0.0870
-2.0000 -0.0000 -1.0000 0.1037 0.2369 0.1355
1.0000 1.0000 2.0000 0.0271 -0.3595 -0.0370
-1.0000 -1.0000 -2.0000 -0.0271 0.3595 0.0370

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            82452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.083
_diffrn_reflns_theta_min         3.309
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  27.00   0.50    0.07    --   45.14 -19.00 -60.00  118
  2  ω    -32.00  27.00   0.50    0.07    --   45.14 -19.00  30.00  118
  3  ω    -32.00  27.00   0.50    0.07    --   45.14 -19.00 120.00  118
  4  ω     61.00 110.00   0.50    0.28    --  115.25 -80.00  -8.13   98
  5  ω    106.00 142.00   0.50    0.28    --  115.25 -79.00 -73.36   72
  6  ω     44.00  77.00   0.50    0.28    --  115.25 -79.00 -73.36   66
  7  ω     49.00  74.00   0.50    0.28    --  115.25 -77.00  30.00   50
  8  ω     43.00  94.00   0.50    0.28    --  115.25 -77.00 -30.00  102
  9  ω     87.00 113.00   0.50    0.28    --  115.25 -79.00   5.95   52
 10  ω     44.00  98.00   0.50    0.28    --  115.25 -77.00  90.00  108
 11  ω     43.00 105.00   0.50    0.28    --  115.25 -77.00 150.00  124
 12  ω    107.00 133.00   0.50    0.28    --  115.25 -79.00  86.05   52
 13  ω     43.00  71.00   0.50    0.28    --  115.25 -61.00  30.00   56
 14  ω     43.00  70.00   0.50    0.28    --  115.25 -61.00   0.00   54
 15  ω     43.00  70.00   0.50    0.28    --  115.25 -61.00 150.00   54
 16  ω     43.00  71.00   0.50    0.28    --  115.25 -61.00 -30.00   56
 17  ω     43.00 105.00   0.50    0.28    --  115.25 -77.00 -90.00  124
 18  ω     47.00  73.00   0.50    0.28    --  115.25 -77.00-180.00   52
 19  ω     45.00  70.00   0.50    0.28    --  115.25 -61.00-120.00   50
 20  ω     84.00 110.00   0.50    0.28    --  115.25 -83.00 -42.33   52
 21  ω     45.00 111.00   0.50    0.28    --  115.25-125.00  90.00  132
 22  ω     45.00 111.00   0.50    0.28    --  115.25-125.00  60.00  132
 23  ω     45.00 111.00   0.50    0.28    --  115.25-125.00  60.00  132
 24  ω     45.00 111.00   0.50    0.28    --  115.25-125.00 -60.00  132
 25  ω     45.00 111.00   0.50    0.28    --  115.25-125.00 -60.00  132
 26  ω     45.00 111.00   0.50    0.28    --  115.25-125.00 -90.00  132
 27  ω     45.00 111.00   0.50    0.28    --  115.25-125.00-120.00  132
 28  ω     52.00  78.00   0.50    0.28    --  115.25-125.00-180.00   52
 29  ω     86.00 111.00   0.50    0.28    --  115.25-125.00-180.00   50
 30  ω     44.00 107.00   0.50    0.28    --  115.25-103.00 -25.45  126
 31  ω     46.00  71.00   0.50    0.28    --  115.25-108.00  87.71   50
 32  ω     45.00 107.00   0.50    0.28    --  115.25-107.00  92.98  124
 33  ω     79.00 108.00   0.50    0.28    --  115.25-108.00  87.71   58
 34  ω     44.00 105.00   0.50    0.28    --  115.25 -98.00  32.00  122
 35  ω     -5.00  80.00   0.50    0.07    --   45.14 -98.00  32.00  170
 36  ω     43.00 105.00   0.50    0.28    --  115.25 -95.00 -30.00  124
 37  ω     43.00 105.00   0.50    0.28    --  115.25 -95.00  90.00  124
 38  ω     43.00 105.00   0.50    0.28    --  115.25 -95.00  90.00  124
 39  ω     52.00  77.00   0.50    0.28    --  115.25 -95.00 120.00   50
 40  ω     65.00  90.00   0.50    0.28    --  115.25 -95.00 -60.00   50
 41  ω     43.00 105.00   0.50    0.28    --  115.25 -95.00 -90.00  124
 42  ω     67.00 101.00   0.50    0.28    --  115.25 -95.00-120.00   68
 43  ω     43.00 124.00   0.50    0.28    --  115.25 -88.00-147.91  162
 44  ω     43.00 105.00   0.50    0.28    --  115.25 -95.00-180.00  124
 45  ω     79.00 105.00   0.50    0.28    --  115.25 -95.00-150.00   52
 46  ω     47.00  73.00   0.50    0.28    --  115.25 -87.00-142.28   52
 47  ω    109.00 144.00   0.50    0.28    --  115.25 -86.00-121.57   70
 48  ω    107.00 140.00   0.50    0.28    --  115.25 -87.00-142.28   66
 49  ω     -1.00  81.00   0.50    0.07    --   45.14 -99.00-180.00  164
 50  ω    103.00 129.00   0.50    0.28    --  115.25 -88.00  63.79   52
 51  ω     43.00 146.00   0.50    0.28    --  115.25 -88.00  92.21  206
 52  ω     43.00 144.00   0.50    0.28    --  115.25 -84.00  47.52  202
 53  ω     90.00 178.00   0.50    0.28    --  115.25  15.00  90.00  176
 54  ω     92.00 117.00   0.50    0.28    --  115.25  77.00 -90.00   50
 55  ω    126.00 177.00   0.50    0.28    --  115.25  77.00 -90.00  102
 56  ω     89.00 178.00   0.50    0.28    --  115.25  77.00-120.00  178
 57  ω     89.00 118.00   0.50    0.28    --  115.25  77.00-180.00   58
 58  ω    153.00 178.00   0.50    0.28    --  115.25  61.00-180.00   50
 59  ω     96.00 178.00   0.50    0.28    --  115.25  61.00-150.00  164
 60  ω    110.00 145.00   0.50    0.28    --  115.25  61.00-180.00   70
 61  ω    150.00 178.00   0.50    0.28    --  115.25  61.00-120.00   56
 62  ω     96.00 178.00   0.50    0.28    --  115.25  61.00-120.00  164
 63  ω     96.00 178.00   0.50    0.28    --  115.25  61.00 -60.00  164
 64  ω    100.00 174.00   0.50    0.28    --  115.25  45.00 -90.00  148
 65  ω    106.00 132.00   0.50    0.28    --  115.25  45.00-180.00   52
 66  ω     19.00 118.00   0.50    0.07    --   45.14  77.00 -90.00  198
 67  ω     91.00 126.00   0.50    0.28    --  115.25  77.00 150.00   70
 68  ω    126.00 170.00   0.50    0.28    --  115.25  45.00 150.00   88
 69  ω     96.00 178.00   0.50    0.28    --  115.25  61.00 120.00  164
 70  ω     97.00 178.00   0.50    0.28    --  115.25  30.00 150.00  162
 71  ω     97.00 178.00   0.50    0.28    --  115.25  30.00 120.00  162
 72  ω     98.00 139.00   0.50    0.28    --  115.25  30.00   0.00   82
 73  ω     97.00 178.00   0.50    0.28    --  115.25  45.00  30.00  162
 74  ω     97.00 178.00   0.50    0.28    --  115.25  45.00   0.00  162
 75  ω     97.00 178.00   0.50    0.28    --  115.25  45.00 -60.00  162
 76  ω     97.00 178.00   0.50    0.28    --  115.25  30.00-120.00  162
 77  ω    118.00 143.00   0.50    0.28    --  115.25  30.00-180.00   50
 78  ω    126.00 177.00   0.50    0.28    --  115.25  30.00-150.00  102
 79  ω     90.00 178.00   0.50    0.28    --  115.25  15.00-120.00  176
 80  ω    106.00 178.00   0.50    0.28    --  115.25  98.00 139.00  144
 81  ω     95.00 178.00   0.50    0.28    --  115.25 125.00 150.00  166
 82  ω    137.00 164.00   0.50    0.28    --  115.25 125.00  30.00   54
 83  ω    134.00 167.00   0.50    0.28    --  115.25 125.00 -30.00   66
 84  ω     95.00 127.00   0.50    0.28    --  115.25 125.00 -90.00   64
 85  ω     95.00 178.00   0.50    0.28    --  115.25 125.00-120.00  166
 86  ω    135.00 166.00   0.50    0.28    --  115.25 125.00 -90.00   62
 87  ω    -27.00  33.00   0.50    0.07    --  -45.14  19.00  60.00  120
 88  ω    -80.00  26.00   0.50    0.07    --  -45.14  98.00 139.00  212
 89  ω    -80.00 -22.00   0.50    0.28    --  -93.75  98.00 139.00  116
 90  ω    -51.00 -20.00   0.50    0.28    --  -93.75  45.00  90.00   62
 91  ω    -86.00 -13.00   0.50    0.07    --  -45.14 125.00 -90.00  146
 92  ω    -51.00 -20.00   0.50    0.28    --  -93.75  45.00-180.00   62
 93  ω   -165.00 -86.00   0.50    0.28    --  -93.75 -98.00  32.00  158
 94  ω   -167.00 -73.00   0.50    0.28    --  -93.75 -64.00 106.63  188
;
_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      -0.0478559000
_diffrn_orient_matrix_UB_12      0.0908688000
_diffrn_orient_matrix_UB_13      -0.0079769000
_diffrn_orient_matrix_UB_21      -0.0642063000
_diffrn_orient_matrix_UB_22      -0.0783400000
_diffrn_orient_matrix_UB_23      -0.1084702000
_diffrn_orient_matrix_UB_31      -0.0869573000
_diffrn_orient_matrix_UB_32      -0.0269135000
_diffrn_orient_matrix_UB_33      0.0384377000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9955
_reflns_number_total             11274
_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 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00169(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         11274
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+0.6525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O5-H5 \\sim O6-H6
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1B,H1C), C2(H2A,H2B), C3(H3A,H3B), C4(H4B,H4C), C5(H5A,H5B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
  C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8B), C9(H9), C10(H10), C11(H11), C12(H12), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1 O 0.82924(6) 0.50688(6) 0.34253(6) 0.01885(16) Uani 1 1 d . . . . .
H1 H 0.8675(17) 0.4564(18) 0.3088(17) 0.051(6) Uiso 1 1 d . . . . .
O2 O 0.92992(6) 0.36013(6) 0.56751(6) 0.01790(15) Uani 1 1 d . . . . .
H2 H 0.9388(14) 0.4302(16) 0.6099(15) 0.034(4) Uiso 1 1 d . . . . .
O3 O 0.72992(6) 0.04828(7) 0.02252(6) 0.02199(17) Uani 1 1 d . . . . .
H3 H 0.7211(13) 0.0324(15) 0.0668(14) 0.031(4) Uiso 1 1 d . . . . .
O4 O 0.60324(6) 0.24565(6) 0.25713(6) 0.02125(16) Uani 1 1 d . . . . .
H4 H 0.6190(16) 0.1965(18) 0.2802(16) 0.048(5) Uiso 1 1 d . . . . .
O5 O 0.54026(7) 0.56171(6) 0.83843(6) 0.02394(17) Uani 1 1 d D . . . .
H5 H 0.5925(15) 0.5437(18) 0.8715(16) 0.050(6) Uiso 1 1 d D . . . .
O6 O 0.48001(7) 0.30617(7) 0.91146(6) 0.02431(18) Uani 1 1 d D . . . .
H6 H 0.5493(14) 0.3402(17) 0.9508(16) 0.048(5) Uiso 1 1 d D . . . .
O7 O 0.57160(6) 0.09268(6) 0.56231(6) 0.02091(16) Uani 1 1 d . . . . .
H7 H 0.5141(15) 0.1041(15) 0.5293(14) 0.034(4) Uiso 1 1 d . . . . .
O8 O 0.60881(6) 0.34456(7) 0.48427(6) 0.02236(17) Uani 1 1 d . . . . .
H8 H 0.5366(17) 0.3205(18) 0.4516(17) 0.049(5) Uiso 1 1 d . . . . .
O9 O 0.65330(6) 0.01565(6) 0.15514(6) 0.02055(16) Uani 1 1 d . . . . .
O10 O 0.66561(6) 0.11186(6) 0.31678(6) 0.02084(16) Uani 1 1 d . . . . .
O11 O 0.41541(6) 0.27860(7) 0.40625(6) 0.02231(17) Uani 1 1 d . . . . .
O12 O 0.43671(6) 0.20653(6) 0.50836(6) 0.01945(16) Uani 1 1 d . . . . .
O13 O 0.90826(7) 0.36552(7) 0.23782(7) 0.02644(18) Uani 1 1 d . . . . .
O14 O 1.07447(8) 0.44120(8) 0.31664(7) 0.0332(2) Uani 1 1 d . . . . .
O15 O 0.66332(6) 0.44085(6) 0.89128(6) 0.02000(16) Uani 1 1 d . . . . .
O16 O 0.66763(6) 0.39460(7) 1.01099(6) 0.02278(17) Uani 1 1 d . . . . .
N1 N 0.85342(7) 0.52626(7) 0.44287(7) 0.01461(17) Uani 1 1 d . . . . .
H1A H 0.9217(13) 0.5332(13) 0.4663(12) 0.023(4) Uiso 1 1 d . . . . .
N2 N 0.94142(7) 0.35639(7) 0.47570(6) 0.01508(17) Uani 1 1 d . . . . .
N3 N 0.62590(7) 0.05086(7) -0.02317(7) 0.01703(18) Uani 1 1 d . . . . .
N4 N 0.57366(7) 0.18231(7) 0.15121(7) 0.01757(18) Uani 1 1 d . . . . .
H4A H 0.5875(12) 0.1143(14) 0.1382(13) 0.025(4) Uiso 1 1 d . . . . .
N5 N 0.49175(7) 0.46373(7) 0.74587(7) 0.01886(18) Uani 1 1 d . . . . .
N6 N 0.47026(7) 0.32283(8) 0.82668(7) 0.01796(18) Uani 1 1 d . . . . .
H6A H 0.5357(14) 0.3554(14) 0.8320(13) 0.030(4) Uiso 1 1 d . . . . .
N7 N 0.60736(7) 0.19359(7) 0.65350(7) 0.01647(17) Uani 1 1 d . . . . .
N8 N 0.62441(7) 0.33653(7) 0.57398(7) 0.01725(18) Uani 1 1 d . . . . .
H8A H 0.5639(13) 0.3028(13) 0.5714(12) 0.021(4) Uiso 1 1 d . . . . .
C1 C 0.90413(8) 0.72155(9) 0.50697(8) 0.0192(2) Uani 1 1 d . . . . .
H1B H 0.879444 0.788903 0.535745 0.023 Uiso 1 1 calc R U . . .
H1C H 0.903484 0.704025 0.437823 0.023 Uiso 1 1 calc R U . . .
C2 C 0.83128(8) 0.63294(8) 0.50357(8) 0.0179(2) Uani 1 1 d . . . . .
H2A H 0.838595 0.644882 0.572535 0.022 Uiso 1 1 calc R U . . .
H2B H 0.759665 0.634337 0.473898 0.022 Uiso 1 1 calc R U . . .
C3 C 0.79405(8) 0.43868(8) 0.44993(8) 0.0166(2) Uani 1 1 d . . . . .
H3A H 0.721428 0.422576 0.410322 0.020 Uiso 1 1 calc R U . . .
H3B H 0.796287 0.462491 0.520581 0.020 Uiso 1 1 calc R U . . .
C4 C 0.83735(8) 0.33864(8) 0.41144(8) 0.0167(2) Uani 1 1 d . . . . .
H4B H 0.792111 0.279761 0.409782 0.020 Uiso 1 1 calc R U . . .
H4C H 0.839393 0.317436 0.342264 0.020 Uiso 1 1 calc R U . . .
C5 C 0.98619(8) 0.26175(8) 0.43116(8) 0.0185(2) Uani 1 1 d . . . . .
H5A H 0.985558 0.246408 0.362514 0.022 Uiso 1 1 calc R U . . .
H5B H 0.943566 0.199218 0.426367 0.022 Uiso 1 1 calc R U . . .
C6 C 1.00283(9) 0.37161(9) 0.24438(8) 0.0206(2) Uani 1 1 d . . . . .
C7 C 1.02934(8) 0.28736(8) 0.15761(8) 0.0172(2) Uani 1 1 d . . . . .
C8 C 1.12889(9) 0.29577(9) 0.15051(9) 0.0205(2) Uani 1 1 d . . . . .
H8B H 1.181231 0.354462 0.201605 0.025 Uiso 1 1 calc R U . . .
C9 C 1.15203(9) 0.21847(10) 0.06879(10) 0.0244(2) Uani 1 1 d . . . . .
H9 H 1.219624 0.225443 0.063109 0.029 Uiso 1 1 calc R U . . .
C10 C 1.07623(10) 0.13113(10) -0.00447(9) 0.0270(2) Uani 1 1 d . . . . .
H10 H 1.092312 0.077473 -0.059532 0.032 Uiso 1 1 calc R U . . .
C11 C 0.97708(10) 0.12219(10) 0.00271(9) 0.0266(2) Uani 1 1 d . . . . .
H11 H 0.925343 0.062287 -0.047417 0.032 Uiso 1 1 calc R U . . .
C12 C 0.95319(9) 0.20032(9) 0.08274(9) 0.0207(2) Uani 1 1 d . . . . .
H12 H 0.884831 0.194617 0.086652 0.025 Uiso 1 1 calc R U . . .
C13 C 0.60474(9) -0.13393(9) -0.15521(8) 0.0209(2) Uani 1 1 d . . . . .
H13A H 0.581008 -0.179268 -0.228834 0.025 Uiso 1 1 calc R U . . .
H13B H 0.676089 -0.140276 -0.131164 0.025 Uiso 1 1 calc R U . . .
C14 C 0.60468(8) -0.01813(9) -0.13107(8) 0.0190(2) Uani 1 1 d . . . . .
H14A H 0.657406 0.006775 -0.154846 0.023 Uiso 1 1 calc R U . . .
H14B H 0.537016 -0.013406 -0.166709 0.023 Uiso 1 1 calc R U . . .
C15 C 0.62476(9) 0.16195(9) 0.00090(9) 0.0221(2) Uani 1 1 d . . . . .
H15A H 0.557886 0.166053 -0.036715 0.027 Uiso 1 1 calc R U . . .
H15B H 0.679221 0.189009 -0.019775 0.027 Uiso 1 1 calc R U . . .
C16 C 0.64203(9) 0.23109(9) 0.11247(9) 0.0229(2) Uani 1 1 d . . . . .
H16A H 0.714589 0.240536 0.148816 0.027 Uiso 1 1 calc R U . . .
H16B H 0.628444 0.302439 0.125365 0.027 Uiso 1 1 calc R U . . .
C17 C 0.46231(8) 0.17644(8) 0.10940(8) 0.0194(2) Uani 1 1 d . . . . .
H17A H 0.441102 0.129493 0.036032 0.023 Uiso 1 1 calc R U . . .
H17B H 0.451679 0.248559 0.121908 0.023 Uiso 1 1 calc R U . . .
C18 C 0.68642(8) 0.03769(8) 0.24614(8) 0.0166(2) Uani 1 1 d . . . . .
C19 C 0.75536(8) -0.03025(8) 0.27001(8) 0.0169(2) Uani 1 1 d . . . . .
C20 C 0.80005(9) -0.00613(9) 0.36916(9) 0.0213(2) Uani 1 1 d . . . . .
H20 H 0.787897 0.053851 0.422160 0.026 Uiso 1 1 calc R U . . .
C21 C 0.86261(9) -0.07019(10) 0.39041(9) 0.0256(2) Uani 1 1 d . . . . .
H21 H 0.893193 -0.053643 0.457940 0.031 Uiso 1 1 calc R U . . .
C22 C 0.88027(9) -0.15807(10) 0.31307(10) 0.0254(2) Uani 1 1 d . . . . .
H22 H 0.922853 -0.201556 0.327790 0.030 Uiso 1 1 calc R U . . .
C23 C 0.83576(9) -0.18253(10) 0.21413(9) 0.0231(2) Uani 1 1 d . . . . .
H23 H 0.847820 -0.242745 0.161279 0.028 Uiso 1 1 calc R U . . .
C24 C 0.77343(8) -0.11863(9) 0.19258(8) 0.0195(2) Uani 1 1 d . . . . .
H24 H 0.743132 -0.135275 0.124971 0.023 Uiso 1 1 calc R U . . .
C25 C 0.59194(9) 0.52233(9) 0.65909(9) 0.0234(2) Uani 1 1 d . . . . .
H25A H 0.584654 0.526596 0.596311 0.028 Uiso 1 1 calc R U . . .
H25B H 0.624931 0.594328 0.715661 0.028 Uiso 1 1 calc R U . . .
C26 C 0.48536(9) 0.49104(9) 0.66494(9) 0.0217(2) Uani 1 1 d . . . . .
H26A H 0.449534 0.551101 0.676573 0.026 Uiso 1 1 calc R U . . .
H26B H 0.444920 0.429057 0.600473 0.026 Uiso 1 1 calc R U . . .
C27 C 0.39020(9) 0.43000(10) 0.75071(10) 0.0238(2) Uani 1 1 d . . . . .
H27A H 0.350521 0.368258 0.685729 0.029 Uiso 1 1 calc R U . . .
H27B H 0.352643 0.488931 0.763740 0.029 Uiso 1 1 calc R U . . .
C28 C 0.40019(9) 0.39916(10) 0.83339(10) 0.0242(2) Uani 1 1 d . . . . .
H28A H 0.426900 0.464256 0.899183 0.029 Uiso 1 1 calc R U . . .
H28B H 0.331515 0.366099 0.828984 0.029 Uiso 1 1 calc R U . . .
C29 C 0.43225(8) 0.21848(9) 0.73293(8) 0.0186(2) Uani 1 1 d . . . . .
H29A H 0.432063 0.230284 0.674901 0.022 Uiso 1 1 calc R U . . .
H29B H 0.360651 0.189497 0.725041 0.022 Uiso 1 1 calc R U . . .
C30 C 0.49725(9) 0.13707(9) 0.73273(9) 0.0212(2) Uani 1 1 d . . . . .
H30A H 0.464578 0.067930 0.671983 0.025 Uiso 1 1 calc R U . . .
H30B H 0.498424 0.126634 0.791646 0.025 Uiso 1 1 calc R U . . .
C31 C 0.60770(8) 0.16894(9) 0.73516(8) 0.0191(2) Uani 1 1 d . . . . .
H31A H 0.644566 0.232168 0.800140 0.023 Uiso 1 1 calc R U . . .
H31B H 0.643741 0.109729 0.727973 0.023 Uiso 1 1 calc R U . . .
C32 C 0.70895(8) 0.23739(9) 0.65690(9) 0.0196(2) Uani 1 1 d . . . . .
H32A H 0.753026 0.184352 0.649838 0.024 Uiso 1 1 calc R U . . .
H32B H 0.741108 0.302092 0.722113 0.024 Uiso 1 1 calc R U . . .
C33 C 0.69945(8) 0.26540(9) 0.57236(9) 0.0208(2) Uani 1 1 d . . . . .
H33A H 0.767492 0.301772 0.578696 0.025 Uiso 1 1 calc R U . . .
H33B H 0.676735 0.199021 0.507391 0.025 Uiso 1 1 calc R U . . .
C34 C 0.66180(8) 0.44573(9) 0.66202(8) 0.0200(2) Uani 1 1 d . . . . .
H34A H 0.731046 0.475398 0.664656 0.024 Uiso 1 1 calc R U . . .
H34B H 0.668021 0.440104 0.724041 0.024 Uiso 1 1 calc R U . . .
C35 C 0.70771(8) 0.44403(8) 0.97355(8) 0.0174(2) Uani 1 1 d . . . . .
C36 C 0.81424(8) 0.51095(8) 1.03003(8) 0.0179(2) Uani 1 1 d . . . . .
C37 C 0.86359(9) 0.52290(10) 1.12421(9) 0.0235(2) Uani 1 1 d . . . . .
H37 H 0.830294 0.487733 1.152444 0.028 Uiso 1 1 calc R U . . .
C38 C 0.96153(10) 0.58632(10) 1.17667(9) 0.0277(3) Uani 1 1 d . . . . .
H38 H 0.995033 0.594662 1.240861 0.033 Uiso 1 1 calc R U . . .
C39 C 1.01047(9) 0.63755(10) 1.13523(10) 0.0263(2) Uani 1 1 d . . . . .
H39 H 1.077275 0.680971 1.171363 0.032 Uiso 1 1 calc R U . . .
C40 C 0.96217(9) 0.62555(9) 1.04128(9) 0.0229(2) Uani 1 1 d . . . . .
H40 H 0.995916 0.660257 1.012952 0.028 Uiso 1 1 calc R U . . .
C41 C 0.86412(9) 0.56241(9) 0.98899(8) 0.0198(2) Uani 1 1 d . . . . .
H41 H 0.830843 0.554251 0.924821 0.024 Uiso 1 1 calc R U . . .
C42 C 0.38526(8) 0.21380(8) 0.43431(8) 0.01619(19) Uani 1 1 d . . . . .
C43 C 0.28046(8) 0.14255(8) 0.37627(8) 0.01590(19) Uani 1 1 d . . . . .
C44 C 0.24648(8) 0.06254(9) 0.39770(8) 0.0183(2) Uani 1 1 d . . . . .
H44 H 0.290144 0.051362 0.447627 0.022 Uiso 1 1 calc R U . . .
C45 C 0.14829(9) -0.00063(9) 0.34545(9) 0.0216(2) Uani 1 1 d . . . . .
H45 H 0.125264 -0.055352 0.359581 0.026 Uiso 1 1 calc R U . . .
C46 C 0.08370(9) 0.01569(9) 0.27280(9) 0.0236(2) Uani 1 1 d . . . . .
H46 H 0.016426 -0.027022 0.238183 0.028 Uiso 1 1 calc R U . . .
C47 C 0.11773(9) 0.09478(9) 0.25079(8) 0.0216(2) Uani 1 1 d . . . . .
H47 H 0.073882 0.105704 0.200777 0.026 Uiso 1 1 calc R U . . .
C48 C 0.21603(8) 0.15776(8) 0.30216(8) 0.0180(2) Uani 1 1 d . . . . .
H48 H 0.239393 0.211311 0.286753 0.022 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.96(2) . ?
O1 N1 1.4136(11) . ?
O2 H2 0.90(2) . ?
O2 N2 1.4525(11) . ?
O3 H3 0.845(19) . ?
O3 N3 1.4511(11) . ?
O4 H4 0.94(2) . ?
O4 N4 1.4220(12) . ?
O5 H5 0.907(19) . ?
O5 N5 1.4517(12) . ?
O6 H6 0.953(19) . ?
O6 N6 1.4225(12) . ?
O7 H7 0.91(2) . ?
O7 N7 1.4467(11) . ?
O8 H8 0.96(2) . ?
O8 N8 1.4225(11) . ?
O9 C18 1.2670(14) . ?
O10 C18 1.2543(14) . ?
O11 C42 1.2635(13) . ?
O12 C42 1.2600(13) . ?
O13 C6 1.2670(15) . ?
O14 C6 1.2518(16) . ?
O15 C35 1.2671(14) . ?
O16 C35 1.2595(14) . ?
N1 H1A 0.902(17) . ?
N1 C2 1.4957(13) . ?
N1 C3 1.4945(13) . ?
N2 C4 1.4712(13) . ?
N2 C5 1.4766(13) . ?
N3 C14 1.4653(14) . ?
N3 C15 1.4626(14) . ?
N4 H4A 0.945(17) . ?
N4 C16 1.4989(15) . ?
N4 C17 1.4943(14) . ?
N5 C26 1.4633(14) . ?
N5 C27 1.4623(15) . ?
N6 H6A 0.942(18) . ?
N6 C28 1.4943(14) . ?
N6 C29 1.4926(14) . ?
N7 C31 1.4619(14) . ?
N7 C32 1.4564(14) . ?
N8 H8A 0.906(17) . ?
N8 C33 1.4984(14) . ?
N8 C34 1.4949(14) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 C2 1.5198(15) . ?
C1 C5 1.5232(15) 2_766 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5140(15) . ?
C4 H4B 0.9900 . ?
C4 H4C 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.5032(15) . ?
C7 C8 1.3909(16) . ?
C7 C12 1.3953(15) . ?
C8 H8B 0.9500 . ?
C8 C9 1.3911(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3883(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.3860(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3852(17) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5256(15) . ?
C13 C17 1.5195(16) 2_655 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5195(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5096(14) . ?
C19 C20 1.3950(15) . ?
C19 C24 1.3955(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.3953(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3885(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.3902(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.3934(16) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5244(17) . ?
C25 C34 1.5190(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5183(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5197(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5291(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5201(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.5032(15) . ?
C36 C37 1.3962(15) . ?
C36 C41 1.3955(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.3910(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.3911(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.3893(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.3906(16) . ?
C41 H41 0.9500 . ?
C42 C43 1.5064(14) . ?
C43 C44 1.3985(15) . ?
C43 C48 1.3965(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.3922(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.3897(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.3931(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.3915(16) . ?
C48 H48 0.9500 . ?

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 O1 H1 108.2(13) . . ?
N2 O2 H2 104.4(12) . . ?
N3 O3 H3 101.0(12) . . ?
N4 O4 H4 103.3(13) . . ?
N5 O5 H5 104.2(14) . . ?
N6 O6 H6 103.3(13) . . ?
N7 O7 H7 101.4(12) . . ?
N8 O8 H8 105.5(13) . . ?
O1 N1 H1A 108.9(10) . . ?
O1 N1 C2 107.38(8) . . ?
O1 N1 C3 110.53(8) . . ?
C2 N1 H1A 105.6(11) . . ?
C3 N1 H1A 111.7(10) . . ?
C3 N1 C2 112.51(8) . . ?
O2 N2 C4 106.57(7) . . ?
O2 N2 C5 104.35(8) . . ?
C4 N2 C5 109.92(8) . . ?
O3 N3 C14 106.08(8) . . ?
O3 N3 C15 106.70(8) . . ?
C15 N3 C14 111.63(9) . . ?
O4 N4 H4A 106.4(10) . . ?
O4 N4 C16 107.49(8) . . ?
O4 N4 C17 109.27(8) . . ?
C16 N4 H4A 108.2(10) . . ?
C17 N4 H4A 111.7(10) . . ?
C17 N4 C16 113.37(9) . . ?
O5 N5 C26 106.16(8) . . ?
O5 N5 C27 106.42(9) . . ?
C27 N5 C26 111.90(9) . . ?
O6 N6 H6A 107.4(11) . . ?
O6 N6 C28 107.04(8) . . ?
O6 N6 C29 109.84(8) . . ?
C28 N6 H6A 108.6(11) . . ?
C29 N6 H6A 110.4(11) . . ?
C29 N6 C28 113.25(9) . . ?
O7 N7 C31 106.00(8) . . ?
O7 N7 C32 106.23(8) . . ?
C32 N7 C31 113.57(9) . . ?
O8 N8 H8A 107.3(10) . . ?
O8 N8 C33 107.24(8) . . ?
O8 N8 C34 109.26(8) . . ?
C33 N8 H8A 107.4(10) . . ?
C34 N8 H8A 112.7(10) . . ?
C34 N8 C33 112.69(9) . . ?
H1B C1 H1C 107.8 . . ?
C2 C1 H1B 109.1 . . ?
C2 C1 H1C 109.1 . . ?
C2 C1 C5 112.68(9) . 2_766 ?
C5 C1 H1B 109.1 2_766 . ?
C5 C1 H1C 109.1 2_766 . ?
N1 C2 C1 110.87(8) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C4 111.23(8) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N2 C4 C3 110.87(8) . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4B C4 H4C 108.1 . . ?
N2 C5 C1 111.73(9) . 2_766 ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C1 C5 H5A 109.3 2_766 . ?
C1 C5 H5B 109.3 2_766 . ?
H5A C5 H5B 107.9 . . ?
O13 C6 C7 116.31(10) . . ?
O14 C6 O13 125.32(11) . . ?
O14 C6 C7 118.37(11) . . ?
C8 C7 C6 120.70(10) . . ?
C8 C7 C12 119.51(10) . . ?
C12 C7 C6 119.79(10) . . ?
C7 C8 H8B 119.9 . . ?
C7 C8 C9 120.17(11) . . ?
C9 C8 H8B 119.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.93(11) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.01(11) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.21(11) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.13(11) . . ?
C11 C12 H12 119.9 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C17 C13 H13A 108.7 2_655 . ?
C17 C13 H13B 108.7 2_655 . ?
C17 C13 C14 114.34(9) 2_655 . ?
N3 C14 C13 111.07(9) . . ?
N3 C14 H14A 109.4 . . ?
N3 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 C16 110.74(9) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
N4 C16 C15 111.56(9) . . ?
N4 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 C13 112.35(9) . 2_655 ?
N4 C17 H17A 109.1 . . ?
N4 C17 H17B 109.1 . . ?
C13 C17 H17A 109.1 2_655 . ?
C13 C17 H17B 109.1 2_655 . ?
H17A C17 H17B 107.9 . . ?
O9 C18 C19 117.29(10) . . ?
O10 C18 O9 124.20(10) . . ?
O10 C18 C19 118.51(10) . . ?
C20 C19 C18 120.35(10) . . ?
C20 C19 C24 119.67(10) . . ?
C24 C19 C18 119.97(10) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.93(11) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.15(11) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.13(11) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.91(11) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.21(10) . . ?
C23 C24 H24 119.9 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C34 C25 H25A 108.7 . . ?
C34 C25 H25B 108.7 . . ?
C34 C25 C26 114.12(9) . . ?
N5 C26 C25 110.98(9) . . ?
N5 C26 H26A 109.4 . . ?
N5 C26 H26B 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N5 C27 H27A 109.6 . . ?
N5 C27 H27B 109.6 . . ?
N5 C27 C28 110.23(9) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
N6 C28 C27 111.96(9) . . ?
N6 C28 H28A 109.2 . . ?
N6 C28 H28B 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N6 C29 H29A 109.1 . . ?
N6 C29 H29B 109.1 . . ?
N6 C29 C30 112.66(9) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C29 C30 C31 113.79(9) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
N7 C31 C30 109.54(9) . . ?
N7 C31 H31A 109.8 . . ?
N7 C31 H31B 109.8 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
N7 C32 H32A 109.8 . . ?
N7 C32 H32B 109.8 . . ?
N7 C32 C33 109.34(9) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
N8 C33 C32 111.47(9) . . ?
N8 C33 H33A 109.3 . . ?
N8 C33 H33B 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
N8 C34 C25 113.36(9) . . ?
N8 C34 H34A 108.9 . . ?
N8 C34 H34B 108.9 . . ?
C25 C34 H34A 108.9 . . ?
C25 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
O15 C35 C36 118.18(9) . . ?
O16 C35 O15 123.80(10) . . ?
O16 C35 C36 118.02(10) . . ?
C37 C36 C35 120.31(10) . . ?
C41 C36 C35 120.15(10) . . ?
C41 C36 C37 119.54(10) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.96(11) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.05(11) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.37(11) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.57(11) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.52(10) . . ?
C40 C41 H41 119.7 . . ?
O11 C42 C43 117.53(9) . . ?
O12 C42 O11 124.03(10) . . ?
O12 C42 C43 118.43(9) . . ?
C44 C43 C42 120.27(9) . . ?
C48 C43 C42 119.95(9) . . ?
C48 C43 C44 119.77(10) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.62(10) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.54(10) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.91(10) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.91(10) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.25(10) . . ?
C47 C48 H48 119.9 . . ?

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
O1 H1 O13 0.96(2) 1.53(2) 2.4787(12) 168(2) . yes
O2 H2 O14 0.90(2) 1.73(2) 2.6186(12) 166.8(17) 2_766 yes
O3 H3 O9 0.845(19) 1.909(19) 2.7093(12) 157.4(17) . yes
O4 H4 O9 0.94(2) 2.62(2) 3.1663(11) 117.9(16) . yes
O4 H4 O10 0.94(2) 1.66(2) 2.5930(11) 170(2) . yes
O5 H5 O15 0.907(19) 1.92(2) 2.7564(12) 152(2) . yes
O6 H6 O15 0.953(19) 2.61(2) 3.1931(11) 119.5(16) . yes
O6 H6 O16 0.953(19) 1.602(18) 2.5540(12) 177(2) . yes
O7 H7 O12 0.91(2) 1.97(2) 2.7843(11) 148.4(17) . yes
O8 H8 O11 0.96(2) 1.59(2) 2.5472(11) 174(2) . yes
O8 H8 O12 0.96(2) 2.60(2) 3.1418(11) 116.1(16) . yes
N1 H1A N2 0.902(17) 2.074(16) 2.8345(12) 141.2(14) 2_766 yes
N4 H4A O9 0.945(17) 1.815(17) 2.7166(12) 158.4(15) . yes
N6 H6A O15 0.942(18) 1.821(18) 2.7201(12) 158.5(16) . yes
N8 H8A O12 0.906(17) 1.877(17) 2.7277(12) 155.4(15) . 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
O1 N1 C2 C1 -66.57(10) . . . . ?
O1 N1 C3 C4 74.93(10) . . . . ?
O2 N2 C4 C3 73.31(10) . . . . ?
O2 N2 C5 C1 -68.50(10) . . . 2_766 ?
O3 N3 C14 C13 64.89(10) . . . . ?
O3 N3 C15 C16 -67.15(11) . . . . ?
O4 N4 C16 C15 173.44(9) . . . . ?
O4 N4 C17 C13 -56.13(11) . . . 2_655 ?
O5 N5 C26 C25 66.21(11) . . . . ?
O5 N5 C27 C28 -66.21(11) . . . . ?
O6 N6 C28 C27 175.60(9) . . . . ?
O6 N6 C29 C30 -53.44(11) . . . . ?
O7 N7 C31 C30 -70.86(10) . . . . ?
O7 N7 C32 C33 66.77(10) . . . . ?
O8 N8 C33 C32 -171.09(8) . . . . ?
O8 N8 C34 C25 54.82(11) . . . . ?
O9 C18 C19 C20 175.76(10) . . . . ?
O9 C18 C19 C24 -5.19(14) . . . . ?
O10 C18 C19 C20 -4.18(15) . . . . ?
O10 C18 C19 C24 174.87(10) . . . . ?
O11 C42 C43 C44 174.14(10) . . . . ?
O11 C42 C43 C48 -7.21(15) . . . . ?
O12 C42 C43 C44 -6.92(15) . . . . ?
O12 C42 C43 C48 171.74(10) . . . . ?
O13 C6 C7 C8 170.42(10) . . . . ?
O13 C6 C7 C12 -8.87(15) . . . . ?
O14 C6 C7 C8 -9.78(16) . . . . ?
O14 C6 C7 C12 170.92(11) . . . . ?
O15 C35 C36 C37 175.60(10) . . . . ?
O15 C35 C36 C41 -3.81(15) . . . . ?
O16 C35 C36 C37 -4.19(15) . . . . ?
O16 C35 C36 C41 176.41(10) . . . . ?
N1 C3 C4 N2 65.50(11) . . . . ?
N3 C15 C16 N4 -48.74(13) . . . . ?
N5 C27 C28 N6 -50.21(13) . . . . ?
N6 C29 C30 C31 -63.89(12) . . . . ?
N7 C32 C33 N8 53.39(12) . . . . ?
C2 N1 C3 C4 -165.04(8) . . . . ?
C3 N1 C2 C1 171.60(8) . . . . ?
C4 N2 C5 C1 177.56(8) . . . 2_766 ?
C5 N2 C4 C3 -174.18(8) . . . . ?
C5 C1 C2 N1 -69.81(11) 2_766 . . . ?
C6 C7 C8 C9 -178.64(10) . . . . ?
C6 C7 C12 C11 -179.80(10) . . . . ?
C7 C8 C9 C10 -1.82(17) . . . . ?
C8 C7 C12 C11 0.90(17) . . . . ?
C8 C9 C10 C11 1.42(18) . . . . ?
C9 C10 C11 C12 0.13(19) . . . . ?
C10 C11 C12 C7 -1.30(18) . . . . ?
C12 C7 C8 C9 0.66(16) . . . . ?
C14 N3 C15 C16 177.38(9) . . . . ?
C15 N3 C14 C13 -179.27(9) . . . . ?
C16 N4 C17 C13 -176.00(9) . . . 2_655 ?
C17 N4 C16 C15 -65.68(12) . . . . ?
C17 C13 C14 N3 50.83(12) 2_655 . . . ?
C18 C19 C20 C21 179.19(10) . . . . ?
C18 C19 C24 C23 -179.04(10) . . . . ?
C19 C20 C21 C22 -0.17(18) . . . . ?
C20 C19 C24 C23 0.02(16) . . . . ?
C20 C21 C22 C23 0.06(18) . . . . ?
C21 C22 C23 C24 0.09(18) . . . . ?
C22 C23 C24 C19 -0.13(17) . . . . ?
C24 C19 C20 C21 0.13(16) . . . . ?
C26 N5 C27 C28 178.25(9) . . . . ?
C26 C25 C34 N8 64.14(13) . . . . ?
C27 N5 C26 C25 -178.09(9) . . . . ?
C28 N6 C29 C30 -173.04(9) . . . . ?
C29 N6 C28 C27 -63.21(12) . . . . ?
C29 C30 C31 N7 -53.71(12) . . . . ?
C31 N7 C32 C33 -177.11(9) . . . . ?
C32 N7 C31 C30 172.89(9) . . . . ?
C33 N8 C34 C25 173.91(9) . . . . ?
C34 N8 C33 C32 68.64(11) . . . . ?
C34 C25 C26 N5 47.63(13) . . . . ?
C35 C36 C37 C38 -178.99(11) . . . . ?
C35 C36 C41 C40 179.20(10) . . . . ?
C36 C37 C38 C39 -0.22(19) . . . . ?
C37 C36 C41 C40 -0.21(17) . . . . ?
C37 C38 C39 C40 -0.19(19) . . . . ?
C38 C39 C40 C41 0.39(18) . . . . ?
C39 C40 C41 C36 -0.19(17) . . . . ?
C41 C36 C37 C38 0.42(17) . . . . ?
C42 C43 C44 C45 178.11(10) . . . . ?
C42 C43 C48 C47 -177.65(10) . . . . ?
C43 C44 C45 C46 -0.45(17) . . . . ?
C44 C43 C48 C47 1.01(16) . . . . ?
C44 C45 C46 C47 0.97(18) . . . . ?
C45 C46 C47 C48 -0.49(18) . . . . ?
C46 C47 C48 C43 -0.50(17) . . . . ?
C48 C43 C44 C45 -0.54(16) . . . . ?

_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 1.119
_oxdiff_exptl_absorpt_empirical_full_min 0.901
####################################################################### 
# 
# 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_cyclam(OH)42HQ
_database_code_depnum_ccdc_archive 'CCDC 2549777'
loop_
_audit_author_name
_audit_author_address
'Vladislav Lesnikov'
;ZIOC RAS
Russia
;
_audit_update_record             
;
2026-04-27 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_LVK1011             
;
PROBLEM: Short Inter D-H..H-D       H2       ..H5       .       2.05 Ang.  
RESPONSE: It is explained by the structural features of the substance.
;
_audit_creation_date             2025-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H24 N4 O4, 3(C6 H6 O2)'
_chemical_formula_sum            'C28 H42 N4 O10'
_chemical_formula_weight         594.65
_chemical_melting_point          197
_chemical_oxdiff_formula         C22H36N4O8
_chemical_oxdiff_usercomment     LVK1011
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.17360(10)
_cell_length_b                   10.14040(10)
_cell_length_c                   13.03570(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.0920(10)
_cell_angle_gamma                90
_cell_volume                     1469.02(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19038
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.6600
_cell_measurement_theta_min      4.1810
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.127a (Rigaku Oxford Diffraction, 2025)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0935
-1 0 1 0.0594
-1 2 1 0.2582
1 -2 -1 0.4026
-1 2 2 0.2325
1 0 -2 0.0995
-1 0 2 0.0728
0 1 1 0.2351
0 0 -1 0.0783
0 0 1 0.1068
0 1 -1 0.2299
0 -1 1 0.3781
1 0 1 0.1121
-1 0 -1 0.0912
-1 2 -1 0.2229
1 1 0 0.2421
1 0 0 0.1244
-1 0 0 0.0957
-2 1 1 0.1610
2 -1 -2 0.1819
1 -1 -2 0.2146

_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
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
0.9997 0.0005 -1.0007 0.1026 0.1002 0.0275
-0.9997 -0.0005 1.0007 -0.1026 -0.1002 -0.0275
-1.0020 1.9988 1.0027 -0.1294 -0.1550 0.2700
1.0020 -1.9988 -1.0027 0.1294 0.1550 -0.2700
-1.0009 1.9981 2.0022 -0.0955 -0.2784 0.2503
0.9986 0.0011 -2.0002 0.0688 0.2236 0.0472
-0.9986 -0.0011 2.0002 -0.0688 -0.2236 -0.0472
-0.0000 0.9990 1.0006 0.0205 -0.1508 0.1291
-0.0011 0.0006 -0.9996 -0.0339 0.1234 0.0197
0.0011 -0.0006 0.9996 0.0339 -0.1234 -0.0197
-0.0023 1.0003 -0.9986 -0.0472 0.0960 0.1685
0.0023 -1.0003 0.9986 0.0472 -0.0960 -0.1685
1.0020 -0.0008 0.9984 0.1704 -0.1466 -0.0118
-1.0020 0.0008 -0.9984 -0.1704 0.1466 0.0118
-1.0043 2.0001 -0.9964 -0.1971 0.0918 0.3094
0.9997 0.9995 -0.0001 0.1232 -0.0506 0.1566
1.0008 -0.0002 -0.0011 0.1365 -0.0232 0.0079
-1.0008 0.0002 0.0011 -0.1365 0.0232 -0.0079
-2.0017 0.9993 1.0028 -0.2525 -0.1044 0.1134
2.0006 -0.9987 -2.0023 0.2187 0.2277 -0.0937
0.9997 -0.9985 -2.0012 0.0821 0.2510 -0.1015

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.788
_diffrn_reflns_theta_min         4.191
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -29.00   0.50    0.25    --  -46.80 -15.00 -21.00  186
  2  ω    -25.00  29.00   0.50    0.25    --  -46.80  15.00 149.00  108
  3  ω     29.00 123.00   0.50    0.25    --   46.80  15.00 149.00  188
  4  ω   -167.00 -74.00   0.50    1.00    --  -91.75 -15.00 -21.00  186
  5  ω     96.00 178.00   0.50    1.00    --  113.25  15.00 149.00  164
  6  ω     96.00 178.00   0.50    1.00    --  113.25  15.00 149.00  164
  7  ω    -27.00  29.00   0.50    0.25    --  -46.80  19.00-180.00  112
  8  ω    -27.00  29.00   0.50    0.25    --  -46.80  19.00 -60.00  112
  9  ω     34.00  96.00   0.50    0.25    --   46.80-125.00-180.00  124
 10  ω    -28.00  24.00   0.50    0.25    --   46.80 -15.00 -21.00  104
 11  ω    -85.00 -19.00   0.50    1.00    --  -91.75 125.00-150.00  132
 12  ω     41.00 111.00   0.50    1.00    --  113.25-125.00-150.00  140
 13  ω     41.00 111.00   0.50    1.00    --  113.25-125.00-150.00  140
 14  ω     41.00  71.00   0.50    1.00    --  113.25 -61.00 150.00   60
 15  ω     41.00  71.00   0.50    1.00    --  113.25 -61.00  90.00   60
 16  ω     41.00  71.00   0.50    1.00    --  113.25 -61.00 -30.00   60
 17  ω     41.00 106.00   0.50    1.00    --  113.25 -95.00-150.00  130
 18  ω     41.00 106.00   0.50    1.00    --  113.25 -95.00-150.00  130
 19  ω     96.00 178.00   0.50    1.00    --  113.25  15.00  90.00  164
 20  ω     41.00 105.00   0.50    1.00    --  113.25 -77.00-120.00  128
 21  ω     41.00  71.00   0.50    1.00    --  113.25 -61.00-120.00   60
 22  ω     90.00 178.00   0.50    1.00    --  113.25  77.00  60.00  176
 23  ω     41.00 106.00   0.50    1.00    --  113.25 -95.00  30.00  130
 24  ω     41.00 106.00   0.50    1.00    --  113.25 -95.00-120.00  130
 25  ω     95.00 178.00   0.50    1.00    --  113.25 125.00 -30.00  166
 26  ω     41.00 105.00   0.50    1.00    --  113.25 -77.00 -90.00  128
 27  ω     44.00  70.00   0.50    1.00    --  113.25 -61.00-150.00   52
 28  ω     49.00  75.00   0.50    1.00    --  113.25 -78.00-157.68   52
 29  ω     83.00 109.00   0.50    1.00    --  113.25 -78.00-157.68   52
 30  ω     41.00  71.00   0.50    1.00    --  113.25-125.00 -90.00   60
 31  ω     69.00  95.00   0.50    1.00    --  113.25 -77.00 -60.00   52
 32  ω     96.00 123.00   0.50    1.00    --  113.25  15.00  90.00   54
 33  ω     99.00 139.00   0.50    1.00    --  113.25  30.00 150.00   80
 34  ω     54.00  96.00   0.50    1.00    --  113.25 -77.00 120.00   84
 35  ω     76.00 102.00   0.50    1.00    --  113.25 -95.00-180.00   52
 36  ω     48.00  73.00   0.50    1.00    --  113.25-125.00   0.00   50
 37  ω     99.00 161.00   0.50    1.00    --  113.25  45.00 -90.00  124
 38  ω    110.00 176.00   0.50    1.00    --  113.25  45.00   0.00  132
 39  ω    144.00 170.00   0.50    1.00    --  113.25  30.00 150.00   52
 40  ω     45.00  70.00   0.50    1.00    --  113.25 -77.00-150.00   50
 41  ω    106.00 158.00   0.50    1.00    --  113.25  30.00  60.00  104
 42  ω     80.00 106.00   0.50    1.00    --  113.25 -95.00  30.00   52
 43  ω     83.00 109.00   0.50    1.00    --  113.25-125.00  60.00   52
 44  ω     86.00 111.00   0.50    1.00    --  113.25-125.00 150.00   50
 45  ω    114.00 145.00   0.50    1.00    --  113.25  30.00 -30.00   62
 46  ω    100.00 150.00   0.50    1.00    --  113.25  30.00   0.00  100
 47  ω    127.00 175.00   0.50    1.00    --  113.25  61.00-150.00   96
 48  ω    115.00 141.00   0.50    1.00    --  113.25  15.00 -90.00   52
 49  ω    144.00 170.00   0.50    1.00    --  113.25 125.00-150.00   52
 50  ω    107.00 138.00   0.50    1.00    --  113.25 -81.00 170.41   62
 51  ω     41.00  66.00   0.50    1.00    --  113.25 -61.00 -90.00   50
;
_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      0.1364399000
_diffrn_orient_matrix_UB_12      -0.0132378000
_diffrn_orient_matrix_UB_13      0.0337215000
_diffrn_orient_matrix_UB_21      -0.0233397000
_diffrn_orient_matrix_UB_22      -0.0273044000
_diffrn_orient_matrix_UB_23      -0.1234436000
_diffrn_orient_matrix_UB_31      0.0078468000
_diffrn_orient_matrix_UB_32      0.1488399000
_diffrn_orient_matrix_UB_33      -0.0196151000
_diffrn_oxdiff_digest_hkl        
;
43a3565f2957e884e413b28fe2bfcbb5111608
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name 25LVK_R25.par
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3121
_reflns_number_total             3199
_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 1.171.44.127a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.127a 64-bit (release 27-10-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.127a (Rigaku OD, 2025)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.051
_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)+(0.0415P)²+0.6228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H13 of C13, H14 of C14, H7 of C7, H8 of C8, H11 of C11,
  H10 of C10
 At 1.5 times of:
  All N(H) groups, H1 of C1, All O(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O2 O -0.14931(7) 0.42166(8) 0.25921(6) 0.01984(17) Uani 1 1 d . . . . .
O3 O 0.35857(7) 0.70411(10) 0.44126(7) 0.0309(2) Uani 1 1 d . . . . .
O4 O 0.81682(7) 0.85557(10) 0.73064(7) 0.0286(2) Uani 1 1 d . . . . .
O5 O 0.04574(7) 0.73571(7) 0.55377(6) 0.01794(16) Uani 1 1 d . . . . .
O1 O 0.20745(6) 0.61840(7) 0.51396(6) 0.01705(16) Uani 1 1 d . . . . .
H5 H 0.1039(14) 0.7028(15) 0.5357(12) 0.026 Uiso 1 1 d . U . . .
H2 H -0.1273(13) 0.3573(16) 0.3065(13) 0.026 Uiso 1 1 d . U . . .
H4 H 0.8329(13) 0.8306(15) 0.7979(14) 0.026 Uiso 1 1 d . U . . .
N1 N 0.15893(7) 0.49225(8) 0.47983(7) 0.01423(18) Uani 1 1 d . . . . .
N2 N -0.09578(7) 0.53598(8) 0.32905(7) 0.01497(18) Uani 1 1 d . . . . .
H3 H 0.3109(13) 0.6669(14) 0.4745(12) 0.022 Uiso 1 1 d . U . . .
C1 C 0.24984(9) 0.38808(10) 0.53984(9) 0.0176(2) Uani 1 1 d . . . . .
H1A H 0.320760 0.398392 0.521613 0.021 Uiso 1 1 calc R U . . .
H1B H 0.214549 0.300019 0.513365 0.021 Uiso 1 1 calc R U . . .
H1 H 0.0978(14) 0.4827(15) 0.5027(12) 0.026 Uiso 1 1 d . U . . .
C9 C 0.70370(9) 0.81270(11) 0.66187(9) 0.0183(2) Uani 1 1 d . . . . .
C10 C 0.64539(10) 0.87633(11) 0.55928(9) 0.0199(2) Uani 1 1 d . . . . .
H10 H 0.684005 0.946788 0.539027 0.024 Uiso 1 1 calc R U . . .
C11 C 0.53089(10) 0.83695(11) 0.48657(9) 0.0203(2) Uani 1 1 d . . . . .
H11 H 0.491750 0.879821 0.416101 0.024 Uiso 1 1 calc R U . . .
C12 C 0.02479(8) 0.86710(10) 0.52657(8) 0.0145(2) Uani 1 1 d . . . . .
C13 C -0.04706(9) 0.93658(10) 0.56772(8) 0.0157(2) Uani 1 1 d . . . . .
H13 H -0.079186 0.893437 0.614078 0.019 Uiso 1 1 calc R U . . .
C14 C -0.07199(9) 1.06928(10) 0.54110(8) 0.0161(2) Uani 1 1 d . . . . .
H14 H -0.121301 1.116512 0.569140 0.019 Uiso 1 1 calc R U . . .
C2 C 0.28975(9) 0.39669(10) 0.66648(9) 0.0191(2) Uani 1 1 d . . . . .
H2A H 0.318644 0.487324 0.691268 0.023 Uiso 1 1 calc R U . . .
H2B H 0.358370 0.335917 0.703147 0.023 Uiso 1 1 calc R U . . .
C3 C 0.10931(9) 0.48021(10) 0.35459(8) 0.0171(2) Uani 1 1 d . . . . .
H3A H 0.081869 0.388613 0.332136 0.021 Uiso 1 1 calc R U . . .
H3B H 0.173078 0.500634 0.328296 0.021 Uiso 1 1 calc R U . . .
C4 C 0.00460(9) 0.57459(10) 0.30059(8) 0.0170(2) Uani 1 1 d . . . . .
H4A H 0.030520 0.665391 0.327497 0.020 Uiso 1 1 calc R U . . .
H4B H -0.021923 0.573433 0.217981 0.020 Uiso 1 1 calc R U . . .
C5 C -0.19116(9) 0.63714(10) 0.29366(9) 0.0182(2) Uani 1 1 d . . . . .
H5A H -0.226933 0.644242 0.210692 0.022 Uiso 1 1 calc R U . . .
H5B H -0.155563 0.723692 0.324936 0.022 Uiso 1 1 calc R U . . .
C6 C 0.47310(9) 0.73532(11) 0.51604(9) 0.0198(2) Uani 1 1 d . . . . .
C7 C 0.53229(10) 0.66880(11) 0.61713(9) 0.0202(2) Uani 1 1 d . . . . .
H7 H 0.494041 0.597304 0.636513 0.024 Uiso 1 1 calc R U . . .
C8 C 0.64782(10) 0.70734(11) 0.68984(9) 0.0192(2) Uani 1 1 d . . . . .
H8 H 0.688581 0.661642 0.758665 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 H2 0.862(16) . ?
O2 N2 1.4536(10) . ?
O3 H3 0.934(15) . ?
O3 C6 1.3729(13) . ?
O4 H4 0.855(16) . ?
O4 C9 1.3715(13) . ?
O5 H5 0.897(16) . ?
O5 C12 1.3754(12) . ?
O1 N1 1.4031(10) . ?
N1 C1 1.4986(12) . ?
N1 H1 0.913(16) . ?
N1 C3 1.4967(13) . ?
N2 C4 1.4678(13) . ?
N2 C5 1.4751(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5212(15) . ?
C9 C10 1.3905(15) . ?
C9 C8 1.3927(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3864(15) . ?
C11 H11 0.9500 . ?
C11 C6 1.3875(15) . ?
C12 C13 1.3901(14) . ?
C12 C14 1.3921(14) 3_576 ?
C13 H13 0.9500 . ?
C13 C14 1.3919(14) . ?
C14 H14 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.5287(14) 3_566 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5178(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.3911(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.3931(15) . ?
C8 H8 0.9500 . ?

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 O2 H2 103.1(10) . . ?
C6 O3 H3 114.0(9) . . ?
C9 O4 H4 109.0(10) . . ?
C12 O5 H5 112.0(10) . . ?
O1 N1 C1 110.58(7) . . ?
O1 N1 H1 106.7(10) . . ?
O1 N1 C3 110.51(7) . . ?
C1 N1 H1 106.4(9) . . ?
C3 N1 C1 113.27(8) . . ?
C3 N1 H1 109.1(9) . . ?
O2 N2 C4 105.13(7) . . ?
O2 N2 C5 105.32(7) . . ?
C4 N2 C5 111.45(8) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.51(8) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
O4 C9 C10 117.63(10) . . ?
O4 C9 C8 122.64(10) . . ?
C10 C9 C8 119.71(10) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.00(10) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C6 120.43(10) . . ?
C6 C11 H11 119.8 . . ?
O5 C12 C13 118.10(9) . . ?
O5 C12 C14 122.09(9) . 3_576 ?
C13 C12 C14 119.80(9) . 3_576 ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.09(9) . . ?
C14 C13 H13 120.0 . . ?
C12 C14 H14 119.9 3_576 . ?
C13 C14 C12 120.11(9) . 3_576 ?
C13 C14 H14 119.9 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 C5 114.13(9) . 3_566 ?
H2A C2 H2B 107.6 . . ?
C5 C2 H2A 108.7 3_566 . ?
C5 C2 H2B 108.7 3_566 . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
N1 C3 C4 110.06(8) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N2 C4 C3 110.05(8) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C2 111.39(8) . 3_566 ?
N2 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C2 C5 H5A 109.4 3_566 . ?
C2 C5 H5B 109.4 3_566 . ?
H5A C5 H5B 108.0 . . ?
O3 C6 C11 117.21(10) . . ?
O3 C6 C7 122.96(10) . . ?
C11 C6 C7 119.82(10) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.81(10) . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.16(10) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?

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
O5 H5 O1 0.897(16) 1.641(16) 2.5286(10) 169.6(15) . yes
O2 H2 O5 0.862(16) 1.928(16) 2.7515(11) 159.4(14) 3_566 yes
O4 H4 O3 0.855(16) 1.799(17) 2.6501(12) 173.2(15) 4_676 yes
O3 H3 O1 0.934(15) 1.619(15) 2.5419(11) 168.9(14) . 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
O2 N2 C4 C3 -75.64(9) . . . . ?
O2 N2 C5 C2 72.11(10) . . . 3_566 ?
O3 C6 C7 C8 -178.93(10) . . . . ?
O4 C9 C10 C11 -179.99(10) . . . . ?
O4 C9 C8 C7 179.43(10) . . . . ?
O5 C12 C13 C14 -179.14(9) . . . . ?
O1 N1 C1 C2 60.28(10) . . . . ?
O1 N1 C3 C4 -64.20(10) . . . . ?
N1 C1 C2 C5 67.18(11) . . . 3_566 ?
N1 C3 C4 N2 -65.59(10) . . . . ?
C1 N1 C3 C4 171.09(8) . . . . ?
C9 C10 C11 C6 0.87(16) . . . . ?
C10 C9 C8 C7 -2.24(16) . . . . ?
C10 C11 C6 O3 178.22(10) . . . . ?
C10 C11 C6 C7 -2.69(16) . . . . ?
C11 C6 C7 C8 2.04(16) . . . . ?
C12 C13 C14 C12 -0.17(16) . . . 3_576 ?
C14 C12 C13 C14 0.17(16) 3_576 . . . ?
C3 N1 C1 C2 -175.05(8) . . . . ?
C4 N2 C5 C2 -174.41(8) . . . 3_566 ?
C5 N2 C4 C3 170.76(8) . . . . ?
C6 C7 C8 C9 0.42(16) . . . . ?
C8 C9 C10 C11 1.60(16) . . . . ?

_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 1.145
_oxdiff_exptl_absorpt_empirical_full_min 0.832
####################################################################### 
# 
# 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_cyclam(OH)42PABA
_database_code_depnum_ccdc_archive 'CCDC 2549779'
loop_
_audit_author_name
_audit_author_address
'Vladislav Lesnikov'
;ZIOC RAS
Russia
;
_audit_update_record             
;
2026-04-27 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2026-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H38 N6 O8'
_chemical_formula_sum            'C24 H38 N6 O8'
_chemical_formula_weight         538.60
_chemical_melting_point          195
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     LVK1041PABA
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.71020(10)
_cell_length_b                   7.73100(10)
_cell_length_c                   19.49870(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2518.97(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12028
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      79.1600
_cell_measurement_theta_min      5.2580
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.143a (Rigaku Oxford Diffraction, 2026)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1669
0 0 1 0.1881
-1 2 0 0.2375
1 -2 0 0.3014
-1 0 0 0.0974
1 0 0 0.0898
-2 1 -1 0.1908
2 -1 1 0.2894
-1 -1 1 0.3342
2 1 -1 0.2003
-1 1 -1 0.2086
1 0 -1 0.1476
-1 0 1 0.1554
2 -1 -1 0.2593
-2 1 1 0.2140
-1 1 2 0.2431
1 -1 -2 0.2848
1 0 2 0.1867
-1 0 -2 0.1551
-1 1 -2 0.2038
-1 -2 0 0.2965
2 0 -1 0.1202
-1 0 2 0.1762
1 2 -1 0.2233

_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.19
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
-0.0000 -0.0000 -1.0000 -0.0054 -0.0720 0.0320
0.0000 0.0000 1.0000 0.0054 0.0720 -0.0320
-1.0000 2.0000 -0.0000 0.0223 0.1642 0.3740
1.0000 -2.0000 0.0000 -0.0223 -0.1642 -0.3740
-1.0000 -0.0000 -0.0000 0.0906 0.0008 0.0170
1.0000 0.0000 0.0000 -0.0906 -0.0008 -0.0170
-2.0000 1.0000 -1.0000 0.1417 0.0113 0.2444
2.0000 -1.0000 1.0000 -0.1417 -0.0113 -0.2444
-1.0000 -1.0000 1.0000 0.1301 -0.0089 -0.1935
2.0000 1.0000 -1.0000 -0.2208 0.0081 0.1766
-1.0000 1.0000 -1.0000 0.0511 0.0105 0.2274
1.0000 -0.0000 -1.0000 -0.0960 -0.0728 0.0150
-1.0000 0.0000 1.0000 0.0960 0.0728 -0.0150
2.0000 -1.0000 -1.0000 -0.1524 -0.1553 -0.1804
-2.0000 1.0000 1.0000 0.1524 0.1553 0.1804
-1.0000 1.0000 2.0000 0.0672 0.2266 0.1315
1.0000 -1.0000 -2.0000 -0.0672 -0.2266 -0.1315
1.0000 0.0000 2.0000 -0.0799 0.1433 -0.0809
-1.0000 -0.0000 -2.0000 0.0799 -0.1433 0.0809
-1.0000 1.0000 -2.0000 0.0457 -0.0616 0.2594
-1.0000 -2.0000 -0.0000 0.1589 -0.1626 -0.3400
2.0000 -0.0000 -1.0000 -0.1866 -0.0736 -0.0019
-1.0000 0.0000 2.0000 0.1014 0.1449 -0.0470
1.0000 2.0000 -1.0000 -0.1643 0.0906 0.3720

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18366
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.735
_diffrn_reflns_theta_min         4.535
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -18.00   0.50    0.34    --  -90.00 113.00-133.00  128
  2  ω    -24.00  25.00   0.50    0.09    --  -48.13  19.00 150.00   98
  3  ω   -119.00 -77.00   0.50    0.09    --  -48.13-125.00 -90.00   84
  4  ω   -161.00 -89.00   0.50    0.34    --  -90.00 -91.00  28.00  144
  5  ω   -121.00 -38.00   0.50    0.09    --  -48.13 -35.00-145.00  166
  6  ω     43.00  68.00   0.50    0.34    --  111.50 -61.00-120.00   50
  7  ω     47.00  95.00   0.50    0.34    --  111.50 -77.00-150.00   96
  8  ω     50.00 102.00   0.50    0.34    --  111.50 -77.00 -60.00  104
  9  ω     42.00  67.00   0.50    0.34    --  111.50 -77.00-180.00   50
 10  ω    116.00 141.00   0.50    0.34    --  111.50 113.00-133.00   50
 11  ω     97.00 123.00   0.50    0.34    --  111.50 -80.00 124.51   52
 12  ω     43.00  96.00   0.50    0.34    --  111.50 -77.00  90.00  106
 13  ω     42.00  68.00   0.50    0.34    --  111.50 -61.00 120.00   52
 14  ω     44.00  71.00   0.50    0.34    --  111.50 -61.00 -30.00   54
 15  ω     48.00  90.00   0.50    0.34    --  111.50 -91.00  28.00   84
 16  ω     40.00  85.00   0.50    0.34    --  111.50 -95.00  90.00   90
 17  ω     42.00  79.00   0.50    0.34    --  111.50 -95.00 150.00   74
 18  ω     44.00  70.00   0.50    0.34    --  111.50 -95.00 120.00   52
 19  ω     55.00  90.00   0.50    0.09    --   48.13-125.00-180.00   70
 20  ω     63.00 104.00   0.50    0.34    --  111.50 -95.00-150.00   82
 21  ω    150.00 178.00   0.50    0.34    --  111.50  15.00 -30.00   56
 22  ω    137.00 177.00   0.50    0.34    --  111.50  35.00  11.00   80
 23  ω    131.00 178.00   0.50    0.34    --  111.50  61.00  30.00   94
 24  ω    131.00 165.00   0.50    0.34    --  111.50  15.00   0.00   68
 25  ω    105.00 134.00   0.50    0.34    --  111.50  15.00 -30.00   58
 26  ω    116.00 160.00   0.50    0.34    --  111.50  30.00 -90.00   88
 27  ω    134.00 160.00   0.50    0.34    --  111.50  45.00-150.00   52
 28  ω    102.00 132.00   0.50    0.34    --  111.50  45.00-150.00   60
;
_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      -0.0906187000
_diffrn_orient_matrix_UB_12      -0.0341586000
_diffrn_orient_matrix_UB_13      0.0053708000
_diffrn_orient_matrix_UB_21      -0.0007926000
_diffrn_orient_matrix_UB_22      0.0817184000
_diffrn_orient_matrix_UB_23      0.0720428000
_diffrn_orient_matrix_UB_31      -0.0169571000
_diffrn_orient_matrix_UB_32      0.1785014000
_diffrn_orient_matrix_UB_33      -0.0319903000
_diffrn_oxdiff_digest_hkl        
;
431ba2f248660dbb64b1195a1aa613b1132773
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name 26LVK_R06.par
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2591
_reflns_number_total             2730
_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 1.171.44.143a (Rigaku OD, 2026)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.143a 64-bit (release 16-02-2026))'
_computing_data_reduction        'CrysAlisPro 1.171.44.143a (Rigaku OD, 2026)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+1.1414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H) groups, All N(H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2B,H2C), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1 O 0.47338(5) 0.81127(10) 0.42634(4) 0.01536(17) Uani 1 1 d . . . . .
H1 H 0.4512(10) 0.799(2) 0.4684(9) 0.023 Uiso 1 1 d . U . . .
O2 O 0.67387(5) 0.48218(10) 0.55127(4) 0.01615(18) Uani 1 1 d . . . . .
H2 H 0.6809(14) 0.410(3) 0.4984(11) 0.060(6) Uiso 1 1 d . . . . .
N1 N 0.52401(5) 0.65820(11) 0.42229(4) 0.01299(19) Uani 1 1 d . . . . .
N2 N 0.60504(5) 0.58760(12) 0.55451(4) 0.01268(19) Uani 1 1 d . . . . .
H2A H 0.5614(10) 0.5281(19) 0.5388(8) 0.019 Uiso 1 1 d . U . . .
C1 C 0.51907(7) 0.60121(14) 0.35027(5) 0.0148(2) Uani 1 1 d . . . . .
H1A H 0.558620 0.508007 0.342278 0.018 Uiso 1 1 calc R U . . .
H1B H 0.532794 0.699233 0.319789 0.018 Uiso 1 1 calc R U . . .
C2 C 0.56426(7) 0.46480(14) 0.66767(5) 0.0160(2) Uani 1 1 d . . . . .
H2B H 0.566248 0.490053 0.717418 0.019 Uiso 1 1 calc R U . . .
H2C H 0.603604 0.372086 0.658201 0.019 Uiso 1 1 calc R U . . .
C3 C 0.58875(7) 0.62592(14) 0.62856(5) 0.0153(2) Uani 1 1 d . . . . .
H3A H 0.545543 0.713147 0.631867 0.018 Uiso 1 1 calc R U . . .
H3B H 0.637426 0.675561 0.649776 0.018 Uiso 1 1 calc R U . . .
C4 C 0.61538(6) 0.75030(14) 0.51383(5) 0.0147(2) Uani 1 1 d . . . . .
H4A H 0.669072 0.799437 0.522812 0.018 Uiso 1 1 calc R U . . .
H4B H 0.574940 0.836329 0.528446 0.018 Uiso 1 1 calc R U . . .
C5 C 0.60624(6) 0.71520(14) 0.43790(5) 0.0143(2) Uani 1 1 d . . . . .
H5A H 0.618501 0.821663 0.411709 0.017 Uiso 1 1 calc R U . . .
H5B H 0.644651 0.624493 0.423724 0.017 Uiso 1 1 calc R U . . .
O3 O 0.69937(5) 0.33026(11) 0.44344(4) 0.01811(18) Uani 1 1 d . . . . .
O4 O 0.57431(5) 0.22821(12) 0.44491(4) 0.02110(19) Uani 1 1 d . . . . .
N3 N 0.68489(6) -0.02611(13) 0.14800(5) 0.0174(2) Uani 1 1 d . . . . .
H3C H 0.6457(10) -0.083(2) 0.1292(8) 0.026 Uiso 1 1 d . U . . .
H3D H 0.7297(10) -0.007(2) 0.1244(8) 0.026 Uiso 1 1 d . U . . .
C6 C 0.64077(6) 0.24661(14) 0.41648(5) 0.0142(2) Uani 1 1 d . . . . .
C7 C 0.65380(6) 0.17454(13) 0.34641(5) 0.0129(2) Uani 1 1 d . . . . .
C8 C 0.59488(6) 0.07200(14) 0.31575(5) 0.0139(2) Uani 1 1 d . . . . .
H8 H 0.546803 0.048236 0.339986 0.017 Uiso 1 1 calc R U . . .
C9 C 0.60555(6) 0.00448(14) 0.25050(5) 0.0139(2) Uani 1 1 d . . . . .
H9 H 0.564836 -0.065408 0.230792 0.017 Uiso 1 1 calc R U . . .
C10 C 0.67565(6) 0.03792(13) 0.21318(5) 0.0132(2) Uani 1 1 d . . . . .
C11 C 0.73472(6) 0.14133(14) 0.24418(5) 0.0149(2) Uani 1 1 d . . . . .
H11 H 0.782805 0.165618 0.220030 0.018 Uiso 1 1 calc R U . . .
C12 C 0.72380(6) 0.20814(14) 0.30933(5) 0.0142(2) Uani 1 1 d . . . . .
H12 H 0.764451 0.277912 0.329205 0.017 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.905(17) . ?
O1 N1 1.4568(11) . ?
O2 H2 1.18(2) . ?
O2 N2 1.4111(12) . ?
N1 C1 1.4741(13) . ?
N1 C5 1.4749(14) . ?
N2 H2A 0.915(16) . ?
N2 C3 1.4989(13) . ?
N2 C4 1.4970(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5238(15) 5_666 ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 C3 1.5168(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5130(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O3 H2 1.28(2) . ?
O3 C6 1.2858(14) . ?
O4 C6 1.2495(14) . ?
N3 H3C 0.871(18) . ?
N3 H3D 0.892(17) . ?
N3 C10 1.3726(14) . ?
C6 C7 1.4915(14) . ?
C7 C8 1.3983(15) . ?
C7 C12 1.3995(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3868(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.4029(15) . ?
C10 C11 1.4068(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3835(15) . ?
C12 H12 0.9500 . ?

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 O1 H1 101.8(10) . . ?
N2 O2 H2 113.2(11) . . ?
O1 N1 C1 105.19(8) . . ?
O1 N1 C5 106.68(8) . . ?
C1 N1 C5 109.75(8) . . ?
O2 N2 H2A 110.1(9) . . ?
O2 N2 C3 107.78(8) . . ?
O2 N2 C4 111.56(8) . . ?
C3 N2 H2A 106.1(9) . . ?
C4 N2 H2A 109.7(9) . . ?
C4 N2 C3 111.42(8) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.71(8) . 5_666 ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.3 5_666 . ?
C2 C1 H1B 109.3 5_666 . ?
C1 C2 H2B 108.8 5_666 . ?
C1 C2 H2C 108.8 5_666 . ?
H2B C2 H2C 107.7 . . ?
C3 C2 C1 113.96(9) . 5_666 ?
C3 C2 H2B 108.8 . . ?
C3 C2 H2C 108.8 . . ?
N2 C3 C2 111.78(9) . . ?
N2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 C5 110.87(9) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
N1 C5 C4 110.46(8) . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C6 O3 H2 113.8(10) . . ?
H3C N3 H3D 120.0(15) . . ?
C10 N3 H3C 119.2(11) . . ?
C10 N3 H3D 120.8(11) . . ?
O3 C6 C7 116.83(9) . . ?
O4 C6 O3 123.55(10) . . ?
O4 C6 C7 119.58(10) . . ?
C8 C7 C6 120.05(9) . . ?
C8 C7 C12 118.22(9) . . ?
C12 C7 C6 121.73(10) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.00(10) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.92(10) . . ?
C10 C9 H9 119.5 . . ?
N3 C10 C9 120.51(10) . . ?
N3 C10 C11 121.59(10) . . ?
C9 C10 C11 117.89(9) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.94(10) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.02(10) . . ?
C11 C12 H12 119.5 . . ?

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
O1 H1 O4 0.905(17) 1.755(17) 2.6514(11) 169.8(15) 5_666 yes
O2 H2 O3 1.18(2) 1.28(2) 2.4457(11) 172(2) . 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
O1 N1 C1 C2 -67.50(10) . . . 5_666 ?
O1 N1 C5 C4 74.45(10) . . . . ?
O2 N2 C3 C2 -67.02(11) . . . . ?
O2 N2 C4 C5 76.96(10) . . . . ?
N2 C4 C5 N1 64.73(11) . . . . ?
C1 N1 C5 C4 -172.08(9) . . . . ?
C1 C2 C3 N2 -71.31(12) 5_666 . . . ?
C3 N2 C4 C5 -162.52(9) . . . . ?
C4 N2 C3 C2 170.26(9) . . . . ?
C5 N1 C1 C2 178.07(9) . . . 5_666 ?
O3 C6 C7 C8 175.59(10) . . . . ?
O3 C6 C7 C12 -5.14(15) . . . . ?
O4 C6 C7 C8 -6.54(15) . . . . ?
O4 C6 C7 C12 172.73(10) . . . . ?
N3 C10 C11 C12 178.55(10) . . . . ?
C6 C7 C8 C9 179.64(9) . . . . ?
C6 C7 C12 C11 -179.53(10) . . . . ?
C7 C8 C9 C10 -0.36(16) . . . . ?
C8 C7 C12 C11 -0.25(16) . . . . ?
C8 C9 C10 N3 -178.47(10) . . . . ?
C8 C9 C10 C11 0.27(15) . . . . ?
C9 C10 C11 C12 -0.17(15) . . . . ?
C10 C11 C12 C7 0.17(16) . . . . ?
C12 C7 C8 C9 0.34(15) . . . . ?

_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 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.904
####################################################################### 
# 
# 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_cyclam(OH)42BA
_database_code_depnum_ccdc_archive 'CCDC 2549775'
loop_
_audit_author_name
_audit_author_address
'Vladislav Lesnikov'
;ZIOC RAS
Russia
;
_audit_update_record             
;
2026-04-27 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_cyclamOH42BA        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.966 Why?  
RESPONSE: The measured crystal was twin with a low diffraction intensity in high
;
_vrf_PLAT911_cyclamOH42BA        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         42 Report
RESPONSE: Missing cusp of data due to rotation about one axis.
;
_audit_creation_date             2026-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H26 N4 O4, 2(C7 H5 O2)'
_chemical_formula_sum            'C24 H36 N4 O8'
_chemical_formula_weight         508.57
_chemical_melting_point          189
_chemical_oxdiff_formula         C24H34N4O8
_chemical_oxdiff_usercomment     LVK1041BA
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4448(5)
_cell_length_b                   11.4643(6)
_cell_length_c                   12.7844(8)
_cell_angle_alpha                91.618(5)
_cell_angle_beta                 90.121(4)
_cell_angle_gamma                110.951(5)
_cell_volume                     1292.12(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10747
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      78.9160
_cell_measurement_theta_min      3.4390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.143a (Rigaku Oxford Diffraction, 2026)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -2 0.1323
1 -1 2 0.0908
-1 -1 -1 0.1185
1 1 1 0.2438
2 -2 -1 0.0879
-2 2 1 0.1185
-2 -1 1 0.0975
2 1 -1 0.1950
-1 1 0 0.0997
1 0 0 0.1469
-1 0 0 0.0796
-2 2 -1 0.0847
1 -1 1 0.0594
-1 1 -1 0.0978
1 -1 -2 0.1325
-1 1 2 0.1612
1 -2 -2 0.1141
-1 2 2 0.1737

_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.157
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
-0.9899 1.0918 -1.9997 -0.0843 -0.2861 -0.0578
0.9899 -1.0918 1.9997 0.0843 0.2861 0.0578
-0.9926 -0.9537 -0.9997 -0.0544 -0.1620 0.2298
0.9926 0.9537 0.9997 0.0544 0.1620 -0.2298
2.0080 -1.9523 -0.9985 0.3774 0.0081 0.0677
-2.0080 1.9523 0.9985 -0.3774 -0.0081 -0.0677
-2.0036 -1.0465 0.9991 -0.2699 0.0089 0.3494
2.0036 1.0465 -0.9991 0.2699 -0.0089 -0.3494
-1.0012 0.9993 -0.0006 -0.1678 -0.0604 -0.0386
0.9997 0.0003 0.0003 0.1320 0.0548 -0.1004
-0.9997 -0.0003 -0.0003 -0.1320 -0.0548 0.1004
-1.9967 2.0448 -1.0007 -0.2938 -0.2337 -0.0869
0.9955 -1.0455 1.0001 0.1260 0.1733 0.0482
-0.9955 1.0455 -1.0001 -0.1260 -0.1733 -0.0482
1.0125 -0.9068 -1.9986 0.2513 -0.1652 0.0194
-1.0125 0.9068 1.9986 -0.2513 0.1652 -0.0194
1.0139 -1.9064 -1.9984 0.2872 -0.1596 0.1584
-1.0139 1.9064 1.9984 -0.2872 0.1596 -0.1584

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9347
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.867
_diffrn_reflns_theta_min         3.459
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -16.00   0.50    0.30    --  -48.19 131.00 -33.00  150
  2  ω   -119.00 -64.00   0.50    0.30    --  -48.19-139.00  81.00  110
  3  ω   -119.00 -70.00   0.50    0.30    --  -48.19-131.00-103.00   98
  4  ω     42.00 103.00   0.50    0.30    --   48.19-139.00  81.00  122
  5  ω     38.00  98.00   0.50    0.30    --   48.19-131.00-103.00  120
  6  ω   -161.00 -70.00   0.50    1.21    --  -90.00-131.00-103.00  182
  7  ω    -96.00 -20.00   0.50    1.21    --  -90.00 139.00 141.00  152
  8  ω    -91.00 -18.00   0.50    1.21    --  -90.00 131.00 -33.00  146
  9  ω     86.00 144.00   0.50    1.21    --  111.50 139.00 141.00  116
 10  ω     85.00 122.00   0.50    1.21    --  111.50-139.00  81.00   74
 11  ω    110.00 135.00   0.50    1.21    --  111.50 131.00 -33.00   50
 12  ω     53.00  79.00   0.50    1.21    --  111.50-139.00  81.00   52
 13  ω     88.00 116.00   0.50    1.21    --  111.50-131.00-103.00   56
 14  ω   -118.00 -74.00   0.50    0.30    --  -48.19-125.00  30.00   88
 15  ω   -116.00 -87.00   0.50    0.30    --  -48.19-125.00   0.00   58
 16  ω    -24.00  20.00   0.50    0.30    --  -48.19  19.00-180.00   88
 17  ω    -27.00  26.00   0.50    0.30    --  -48.19  19.00 120.00  106
 18  ω   -119.00 -73.00   0.50    0.30    --  -48.19-125.00 -60.00   92
 19  ω   -137.00 -96.00   0.50    1.21    --  -90.00-139.00  81.00   82
 20  ω     40.00  86.00   0.50    1.21    --  111.50-125.00 -60.00   92
 21  ω     40.00  65.00   0.50    1.21    --  111.50 -61.00  60.00   50
 22  ω     51.00  77.00   0.50    1.21    --  111.50 -85.00-131.60   52
 23  ω     59.00  97.00   0.50    1.21    --  111.50 -77.00 150.00   76
 24  ω     52.00 108.00   0.50    1.21    --  111.50-125.00-180.00  112
 25  ω     40.00  65.00   0.50    1.21    --  111.50 -61.00 150.00   50
 26  ω     73.00 100.00   0.50    1.21    --  111.50 -95.00 -90.00   54
 27  ω     70.00 104.00   0.50    1.21    --  111.50 -77.00 -60.00   68
 28  ω     82.00 111.00   0.50    1.21    --  111.50-125.00  90.00   58
 29  ω    108.00 134.00   0.50    1.21    --  111.50  45.00-120.00   52
 30  ω     92.00 176.00   0.50    1.21    --  111.50  77.00 -30.00  168
 31  ω     40.00  93.00   0.50    1.21    --  111.50 -77.00  90.00  106
 32  ω     47.00  72.00   0.50    1.21    --  111.50-125.00   0.00   50
 33  ω     58.00  84.00   0.50    1.21    --  111.50 -77.00 -30.00   52
 34  ω     42.00  78.00   0.50    1.21    --  111.50-125.00  90.00   72
 35  ω     42.00  77.00   0.50    1.21    --  111.50-125.00 -90.00   70
 36  ω    117.00 177.00   0.50    1.21    --  111.50  15.00 150.00  120
 37  ω    103.00 178.00   0.50    1.21    --  111.50  30.00  90.00  150
 38  ω     60.00 105.00   0.50    1.21    --  111.50 -95.00-150.00   90
 39  ω     45.00  71.00   0.50    1.21    --  111.50 -77.00   0.00   52
 40  ω    129.00 155.00   0.50    1.21    --  111.50  15.00 -60.00   52
 41  ω     79.00 105.00   0.50    1.21    --  111.50 -95.00 -60.00   52
 42  ω    121.00 172.00   0.50    1.21    --  111.50  45.00-180.00  102
 43  ω    111.00 137.00   0.50    1.21    --  111.50  30.00-180.00   52
 44  ω     45.00  70.00   0.50    1.21    --  111.50 -61.00  90.00   50
 45  ω     96.00 136.00   0.50    1.21    --  111.50 -85.00-131.60   80
 46  ω    113.00 176.00   0.50    1.21    --  111.50  77.00-120.00  126
 47  ω    123.00 149.00   0.50    1.21    --  111.50  77.00 -60.00   52
 48  ω     41.00  68.00   0.50    1.21    --  111.50 -61.00 -90.00   54
;
_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      0.1320345000
_diffrn_orient_matrix_UB_12      -0.0356576000
_diffrn_orient_matrix_UB_13      -0.0426861000
_diffrn_orient_matrix_UB_21      0.0547696000
_diffrn_orient_matrix_UB_22      -0.0055465000
_diffrn_orient_matrix_UB_23      0.1129228000
_diffrn_orient_matrix_UB_31      -0.1003549000
_diffrn_orient_matrix_UB_32      -0.1392061000
_diffrn_orient_matrix_UB_33      0.0025983000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name 26LVK_R05.par
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8464
_reflns_number_total             9347
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.143a (Rigaku OD, 2026)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.143a 64-bit (release 16-02-2026))'
_computing_data_reduction        'CrysAlisPro 1.171.44.143a (Rigaku OD, 2026)'
_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    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         9347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.056
_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)+(0.1138P)²+0.1897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1613
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6509(12)
 0.3491(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2B,H2C), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1 O 0.80485(14) 0.09066(12) 0.38725(10) 0.0290(3) Uani 1 1 d . . . . .
H1 H 0.794(4) 0.154(3) 0.422(2) 0.054(8) Uiso 1 1 d . . . . .
O2 O 0.44516(17) 0.21254(12) 0.29944(10) 0.0327(3) Uani 1 1 d . . . . .
H2 H 0.498(4) 0.279(3) 0.350(2) 0.057(8) Uiso 1 1 d . . . . .
N1 N 0.66418(16) -0.01099(13) 0.40662(10) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.46101(17) 0.10376(13) 0.34069(10) 0.0242(3) Uani 1 1 d . . . . .
H2A H 0.519(3) 0.130(2) 0.4024(18) 0.030(5) Uiso 1 1 d . . . . .
C1 C 0.7064(2) -0.10903(17) 0.45309(14) 0.0286(4) Uani 1 1 d . . . . .
H1A H 0.778256 -0.130007 0.406732 0.034 Uiso 1 1 calc R U . . .
H1B H 0.614902 -0.185149 0.459539 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2203(2) 0.06735(18) 0.43909(14) 0.0321(4) Uani 1 1 d . . . . .
H2B H 0.117830 0.004079 0.448165 0.039 Uiso 1 1 calc R U . . .
H2C H 0.208085 0.140093 0.405695 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3085(2) 0.01256(16) 0.36588(13) 0.0255(3) Uani 1 1 d . . . . .
H3A H 0.320623 -0.060587 0.398677 0.031 Uiso 1 1 calc R U . . .
H3B H 0.249561 -0.017110 0.300081 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5429(2) 0.05390(17) 0.26151(12) 0.0283(4) Uani 1 1 d . . . . .
H4A H 0.635217 0.122414 0.239571 0.034 Uiso 1 1 calc R U . . .
H4B H 0.476957 0.021693 0.198961 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5871(2) -0.05043(16) 0.30556(13) 0.0268(4) Uani 1 1 d . . . . .
H5A H 0.495211 -0.125699 0.314023 0.032 Uiso 1 1 calc R U . . .
H5B H 0.655031 -0.072252 0.256146 0.032 Uiso 1 1 calc R U . . .
O3 O 0.73511(14) 0.62106(11) 0.16583(10) 0.0272(3) Uani 1 1 d . . . . .
H3 H 0.734(4) 0.674(3) 0.116(2) 0.045(7) Uiso 1 1 d . . . . .
O4 O 0.35887(15) 0.73848(11) 0.12334(10) 0.0276(3) Uani 1 1 d . . . . .
H4 H 0.448(4) 0.803(3) 0.093(2) 0.064(9) Uiso 1 1 d . . . . .
N3 N 0.60981(15) 0.51037(12) 0.13066(10) 0.0214(3) Uani 1 1 d . . . . .
N4 N 0.39111(17) 0.62723(12) 0.11026(10) 0.0226(3) Uani 1 1 d . . . . .
H4C H 0.472(3) 0.644(2) 0.0666(18) 0.029(5) Uiso 1 1 d . . . . .
C13 C 0.25517(19) 0.52786(15) 0.06295(13) 0.0252(3) Uani 1 1 d . . . . .
H13A H 0.169644 0.509911 0.112087 0.030 Uiso 1 1 calc R U . . .
H13B H 0.277380 0.450322 0.052024 0.030 Uiso 1 1 calc R U . . .
C14 C 0.79132(19) 0.43413(16) 0.04141(13) 0.0274(4) Uani 1 1 d . . . . .
H14A H 0.815827 0.357757 0.029730 0.033 Uiso 1 1 calc R U . . .
H14B H 0.884442 0.501330 0.067757 0.033 Uiso 1 1 calc R U . . .
C15 C 0.66968(19) 0.40928(15) 0.12460(12) 0.0231(3) Uani 1 1 d . . . . .
H15A H 0.586238 0.329371 0.107431 0.028 Uiso 1 1 calc R U . . .
H15B H 0.713379 0.401673 0.193402 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4925(2) 0.48801(16) 0.21018(12) 0.0250(3) Uani 1 1 d . . . . .
H16A H 0.534982 0.479774 0.279241 0.030 Uiso 1 1 calc R U . . .
H16B H 0.407744 0.408966 0.192803 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4340(2) 0.59515(16) 0.21535(12) 0.0273(4) Uani 1 1 d . . . . .
H17A H 0.344255 0.572467 0.261076 0.033 Uiso 1 1 calc R U . . .
H17B H 0.513159 0.669751 0.247384 0.033 Uiso 1 1 calc R U . . .
O5 O 0.67103(14) 0.23366(10) 0.48680(9) 0.0259(3) Uani 1 1 d . . . . .
O6 O 0.59446(18) 0.38454(12) 0.43190(10) 0.0345(3) Uani 1 1 d . . . . .
C6 C 0.6791(2) 0.34632(15) 0.48657(12) 0.0243(3) Uani 1 1 d . . . . .
C7 C 0.79477(19) 0.43852(15) 0.55804(11) 0.0227(3) Uani 1 1 d . . . . .
C8 C 0.7992(2) 0.56111(16) 0.56981(13) 0.0273(4) Uani 1 1 d . . . . .
H8 H 0.730465 0.587653 0.531465 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9048(2) 0.64416(16) 0.63800(14) 0.0306(4) Uani 1 1 d . . . . .
H9 H 0.908070 0.727720 0.646214 0.037 Uiso 1 1 calc R U . . .
C10 C 1.0057(2) 0.60573(16) 0.69433(13) 0.0284(4) Uani 1 1 d . . . . .
H10 H 1.077269 0.662970 0.740979 0.034 Uiso 1 1 calc R U . . .
C11 C 1.0019(2) 0.48386(16) 0.68248(13) 0.0274(4) Uani 1 1 d . . . . .
H11 H 1.071309 0.457720 0.720440 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8959(2) 0.40037(15) 0.61474(12) 0.0243(3) Uani 1 1 d . . . . .
H12 H 0.892409 0.316711 0.607025 0.029 Uiso 1 1 calc R U . . .
O7 O 0.65810(14) 0.74171(10) 0.00390(9) 0.0240(3) Uani 1 1 d . . . . .
O8 O 0.58011(17) 0.89954(12) 0.04241(11) 0.0338(3) Uani 1 1 d . . . . .
C18 C 0.66927(19) 0.85445(15) -0.00123(12) 0.0227(3) Uani 1 1 d . . . . .
C19 C 0.79460(18) 0.94110(15) -0.06534(11) 0.0221(3) Uani 1 1 d . . . . .
C20 C 0.81337(19) 1.06739(15) -0.06830(12) 0.0243(3) Uani 1 1 d . . . . .
H20 H 0.748804 1.098757 -0.028924 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9273(2) 1.14731(16) -0.12932(13) 0.0267(4) Uani 1 1 d . . . . .
H21 H 0.940854 1.233408 -0.131340 0.032 Uiso 1 1 calc R U . . .
C22 C 1.0208(2) 1.10109(16) -0.18696(13) 0.0279(4) Uani 1 1 d . . . . .
H22 H 1.098345 1.155811 -0.228391 0.033 Uiso 1 1 calc R U . . .
C23 C 1.0020(2) 0.97541(17) -0.18468(13) 0.0275(4) Uani 1 1 d . . . . .
H23 H 1.065943 0.944070 -0.224800 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8890(2) 0.89559(15) -0.12328(13) 0.0247(3) Uani 1 1 d . . . . .
H24 H 0.876460 0.809701 -0.120980 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.87(3) . ?
O1 N1 1.4474(18) . ?
O2 H2 0.97(3) . ?
O2 N2 1.4234(18) . ?
N1 C1 1.460(2) . ?
N1 C5 1.460(2) . ?
N2 H2A 0.94(2) . ?
N2 C3 1.488(2) . ?
N2 C4 1.495(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(2) 2_656 ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 C3 1.519(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.522(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O3 H3 0.89(3) . ?
O3 N3 1.4507(17) . ?
O4 H4 0.99(4) . ?
O4 N4 1.4188(17) . ?
N3 C15 1.460(2) . ?
N3 C16 1.464(2) . ?
N4 H4C 0.92(3) . ?
N4 C13 1.491(2) . ?
N4 C17 1.495(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.526(2) 2_665 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.523(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O5 C6 1.267(2) . ?
O6 C6 1.259(2) . ?
C6 C7 1.504(2) . ?
C7 C8 1.395(2) . ?
C7 C12 1.394(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9500 . ?
O7 C18 1.262(2) . ?
O8 C18 1.259(2) . ?
C18 C19 1.506(2) . ?
C19 C20 1.396(2) . ?
C19 C24 1.389(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(2) . ?
C24 H24 0.9500 . ?

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 O1 H1 103(2) . . ?
N2 O2 H2 104.6(19) . . ?
O1 N1 C1 106.16(13) . . ?
O1 N1 C5 106.87(12) . . ?
C5 N1 C1 112.30(13) . . ?
O2 N2 H2A 106.0(14) . . ?
O2 N2 C3 109.31(14) . . ?
O2 N2 C4 107.57(13) . . ?
C3 N2 H2A 109.7(14) . . ?
C3 N2 C4 113.16(13) . . ?
C4 N2 H2A 110.8(16) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.08(14) . 2_656 ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 2_656 . ?
C2 C1 H1B 109.4 2_656 . ?
C1 C2 H2B 108.6 2_656 . ?
C1 C2 H2C 108.6 2_656 . ?
H2B C2 H2C 107.6 . . ?
C3 C2 C1 114.58(15) . 2_656 ?
C3 C2 H2B 108.6 . . ?
C3 C2 H2C 108.6 . . ?
N2 C3 C2 112.95(14) . . ?
N2 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
N2 C4 C5 111.33(13) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
N1 C5 C4 110.24(13) . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N3 O3 H3 100.5(19) . . ?
N4 O4 H4 103(2) . . ?
O3 N3 C15 106.04(12) . . ?
O3 N3 C16 106.50(12) . . ?
C15 N3 C16 111.52(12) . . ?
O4 N4 H4C 107.7(15) . . ?
O4 N4 C13 108.59(13) . . ?
O4 N4 C17 107.50(12) . . ?
C13 N4 H4C 110.5(15) . . ?
C13 N4 C17 113.13(13) . . ?
C17 N4 H4C 109.2(15) . . ?
N4 C13 H13A 109.2 . . ?
N4 C13 H13B 109.2 . . ?
N4 C13 C14 112.08(13) . 2_665 ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 2_665 . ?
C14 C13 H13B 109.2 2_665 . ?
C13 C14 H14A 108.8 2_665 . ?
C13 C14 H14B 108.8 2_665 . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.59(14) . 2_665 ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
N3 C15 C14 110.74(13) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N3 C16 H16A 109.6 . . ?
N3 C16 H16B 109.6 . . ?
N3 C16 C17 110.22(13) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
N4 C17 C16 112.87(13) . . ?
N4 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
O5 C6 C7 117.47(15) . . ?
O6 C6 O5 123.95(15) . . ?
O6 C6 C7 118.57(15) . . ?
C8 C7 C6 120.43(15) . . ?
C12 C7 C6 119.75(15) . . ?
C12 C7 C8 119.81(15) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.57(16) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.43(16) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.13(16) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.59(16) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.47(16) . . ?
C11 C12 H12 119.8 . . ?
O7 C18 C19 118.60(15) . . ?
O8 C18 O7 124.18(15) . . ?
O8 C18 C19 117.20(14) . . ?
C20 C19 C18 119.59(15) . . ?
C24 C19 C18 120.45(14) . . ?
C24 C19 C20 119.94(15) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.71(16) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.96(16) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.54(15) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.62(16) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 120.23(16) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?

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
O1 H1 O5 0.87(3) 1.90(4) 2.6974(18) 151(3) . yes
O2 H2 O6 0.97(3) 1.59(3) 2.5607(18) 175(3) . yes
N2 H2A O5 0.94(2) 1.83(2) 2.7122(19) 156(2) . yes
O3 H3 O7 0.89(3) 1.91(3) 2.7572(17) 159(3) . yes
O4 H4 O8 0.99(4) 1.51(4) 2.4908(18) 178(3) . yes
N4 H4C O7 0.92(3) 1.91(3) 2.7710(18) 157(2) . 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
O1 N1 C1 C2 66.32(17) . . . 2_656 ?
O1 N1 C5 C4 -65.10(17) . . . . ?
O2 N2 C3 C2 -55.15(17) . . . . ?
O2 N2 C4 C5 171.04(13) . . . . ?
N2 C4 C5 N1 -50.17(19) . . . . ?
C1 N1 C5 C4 178.88(14) . . . . ?
C1 C2 C3 N2 -62.6(2) 2_656 . . . ?
C3 N2 C4 C5 -68.12(18) . . . . ?
C4 N2 C3 C2 -175.00(14) . . . . ?
C5 N1 C1 C2 -177.23(15) . . . 2_656 ?
O3 N3 C15 C14 -64.56(15) . . . . ?
O3 N3 C16 C17 64.13(16) . . . . ?
O4 N4 C13 C14 57.61(17) . . . 2_665 ?
O4 N4 C17 C16 -171.99(13) . . . . ?
N3 C16 C17 N4 49.88(19) . . . . ?
C13 N4 C17 C16 68.13(18) . . . . ?
C13 C14 C15 N3 -48.05(18) 2_665 . . . ?
C15 N3 C16 C17 179.37(13) . . . . ?
C16 N3 C15 C14 179.91(13) . . . . ?
C17 N4 C13 C14 176.86(14) . . . 2_665 ?
O5 C6 C7 C8 -173.33(15) . . . . ?
O5 C6 C7 C12 5.2(2) . . . . ?
O6 C6 C7 C8 5.3(2) . . . . ?
O6 C6 C7 C12 -176.18(16) . . . . ?
C6 C7 C8 C9 178.57(16) . . . . ?
C6 C7 C12 C11 -178.91(15) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C7 C12 C11 -0.4(2) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C7 0.6(2) . . . . ?
C12 C7 C8 C9 0.1(2) . . . . ?
O7 C18 C19 C20 -177.10(14) . . . . ?
O7 C18 C19 C24 4.4(2) . . . . ?
O8 C18 C19 C20 4.2(2) . . . . ?
O8 C18 C19 C24 -174.27(15) . . . . ?
C18 C19 C20 C21 -178.68(14) . . . . ?
C18 C19 C24 C23 178.22(14) . . . . ?
C19 C20 C21 C22 0.3(2) . . . . ?
C20 C19 C24 C23 -0.3(2) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C19 0.6(2) . . . . ?
C24 C19 C20 C21 -0.2(2) . . . . ?

_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 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.595
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6509(12) 10519 6996 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3491(12) 10551 6996 nmt -0.9993 0.0023 -0.0052 -0.0003 -0.9987 -0.0465
-0.0003 0.0010 1.0010

_twin_special_details            
;
Component 2 rotated by -179.9880° 
around [-0.00 -0.03 1.00] (reciprocal) or [-0.00 0.00 1.00] (direct)
;
####################################################################### 
# 
# 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_cyclam(OH)42NA
_database_code_depnum_ccdc_archive 'CCDC 2549778'
loop_
_audit_author_name
_audit_author_address
'Vladislav Lesnikov'
;ZIOC RAS
Russia
;
_audit_update_record             
;
2026-04-27 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2026-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H26 N4 O4, 2(C6 H4 N O2)'
_chemical_formula_sum            'C22 H34 N6 O8'
_chemical_formula_weight         510.55
_chemical_melting_point          187
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     LVK1041NA
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.3631(2)
_cell_length_b                   12.08250(10)
_cell_length_c                   15.1021(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.8590(10)
_cell_angle_gamma                90
_cell_volume                     2494.56(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17831
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.3980
_cell_measurement_theta_min      4.7520
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.143a (Rigaku Oxford Diffraction, 2026)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -1 0.0819
1 -2 1 0.0552
-2 -1 -2 0.0579
2 1 2 0.0477
-1 0 1 0.1515
1 0 -1 0.1949
2 2 1 0.0595
-2 -2 -1 0.0673
-1 1 2 0.1349
-2 -2 1 0.1037
-1 0 2 0.1419
-2 2 1 0.1080
2 -1 1 0.0604
-2 1 -1 0.0820
2 0 1 0.0495
0 2 1 0.0812
0 1 0 0.0728
0 -1 0 0.0650
2 1 1 0.0526

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
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
-1.0000 2.0000 -1.0000 -0.0859 -0.2949 0.0477
1.0000 -2.0000 1.0000 0.0859 0.2949 -0.0477
-2.0000 -1.0000 -2.0000 0.2925 -0.2082 -0.1177
2.0000 1.0000 2.0000 -0.2925 0.2082 0.1177
-1.0000 0.0000 1.0000 0.0549 -0.0011 0.1172
1.0000 -0.0000 -1.0000 -0.0549 0.0011 -0.1172
2.0000 2.0000 1.0000 -0.3629 0.0613 0.0829
-2.0000 -2.0000 -1.0000 0.3629 -0.0613 -0.0829
-1.0000 1.0000 2.0000 -0.0603 -0.0068 0.2373
-2.0000 -2.0000 1.0000 0.3180 0.0799 0.0719
-1.0000 0.0000 2.0000 0.0325 0.0695 0.1946
-2.0000 2.0000 1.0000 -0.0534 -0.2253 0.2423
2.0000 -1.0000 1.0000 -0.0843 0.2902 -0.0449
-2.0000 1.0000 -1.0000 0.0843 -0.2902 0.0449
2.0000 0.0000 1.0000 -0.1772 0.2139 -0.0023
0.0000 2.0000 1.0000 -0.2081 -0.0820 0.1626
-0.0000 1.0000 -0.0000 -0.0928 -0.0763 0.0426
0.0000 -1.0000 0.0000 0.0928 0.0763 -0.0426
2.0000 1.0000 1.0000 -0.2700 0.1376 0.0403

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31502
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.572
_diffrn_reflns_theta_min         3.716
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  24.00   0.50    1.00    --  -48.13  98.00  92.00  196
  2  ω      4.00  71.00   0.50    1.00    --   48.13 -98.00 -14.00  134
  3  ω   -148.00-123.00   0.50    2.00    --  -90.00 -98.00 -14.00   50
  4  ω    -73.00 -48.00   0.50    2.00    --  -90.00  98.00  92.00   50
  5  ω     69.00  95.00   0.50    2.00    --  111.50 -98.00 -14.00   52
  6  ω    110.00 162.00   0.50    2.00    --  111.50  98.00  92.00  104
  7  ω   -118.00 -73.00   0.50    1.00    --  -48.13-125.00 150.00   90
  8  ω   -117.00 -76.00   0.50    1.00    --  -48.13-125.00 120.00   82
  9  ω    -26.00  23.00   0.50    1.00    --  -48.13  19.00-150.00   98
 10  ω    -16.00  26.00   0.50    1.00    --   48.13 -19.00 -90.00   84
 11  ω    -49.00 -18.00   0.50    2.00    --  -90.00  45.00 -90.00   62
 12  ω     43.00  68.00   0.50    2.00    --  111.50 -61.00-120.00   50
 13  ω     45.00  70.00   0.50    2.00    --  111.50 -61.00  30.00   50
 14  ω     42.00  70.00   0.50    2.00    --  111.50 -61.00 120.00   56
 15  ω     52.00 112.00   0.50    2.00    --  111.50 -79.00  11.16  120
 16  ω    121.00 178.00   0.50    2.00    --  111.50  77.00 120.00  114
 17  ω    101.00 146.00   0.50    2.00    --  111.50  45.00 120.00   90
 18  ω    105.00 138.00   0.50    2.00    --  111.50  15.00-150.00   66
 19  ω    152.00 177.00   0.50    2.00    --  111.50  15.00-150.00   50
 20  ω    125.00 157.00   0.50    2.00    --  111.50  45.00  60.00   64
 21  ω     40.00  65.00   0.50    2.00    --  111.50 -61.00   0.00   50
 22  ω     40.00  65.00   0.50    2.00    --  111.50 -95.00   0.00   50
 23  ω     41.00  71.00   0.50    2.00    --  111.50 -61.00  90.00   60
 24  ω     51.00 103.00   0.50    2.00    --  111.50-125.00 120.00  104
 25  ω     90.00 148.00   0.50    2.00    --  111.50  77.00  60.00  116
 26  ω    120.00 164.00   0.50    2.00    --  111.50 125.00 120.00   88
 27  ω     47.00 105.00   0.50    2.00    --  111.50 -77.00  30.00  116
 28  ω     40.00  76.00   0.50    2.00    --  111.50 -95.00  30.00   72
 29  ω    110.00 177.00   0.50    2.00    --  111.50  30.00 -90.00  134
 30  ω     64.00 105.00   0.50    2.00    --  111.50 -77.00  60.00   82
 31  ω     40.00  95.00   0.50    2.00    --  111.50 -81.00 -92.57  110
 32  ω    120.00 146.00   0.50    2.00    --  111.50  45.00-150.00   52
 33  ω     62.00  90.00   0.50    2.00    --  111.50 -95.00  90.00   56
 34  ω    141.00 171.00   0.50    2.00    --  111.50  30.00 150.00   60
 35  ω     95.00 143.00   0.50    2.00    --  111.50 125.00 -30.00   96
 36  ω     46.00  81.00   0.50    2.00    --  111.50 -84.00 -11.97   70
 37  ω     84.00 110.00   0.50    2.00    --  111.50 -84.00 -11.97   52
 38  ω     44.00  71.00   0.50    2.00    --  111.50 -61.00-150.00   54
 39  ω    101.00 135.00   0.50    2.00    --  111.50  45.00-120.00   68
 40  ω     83.00 137.00   0.50    2.00    --  111.50 -87.00  -5.61  108
 41  ω     57.00  83.00   0.50    2.00    --  111.50 -77.00 -60.00   52
 42  ω     46.00  89.00   0.50    2.00    --  111.50 -77.00 120.00   86
 43  ω     41.00  66.00   0.50    2.00    --  111.50 -61.00-180.00   50
 44  ω     79.00 105.00   0.50    2.00    --  111.50 -95.00   0.00   52
 45  ω     43.00  72.00   0.50    2.00    --  111.50 -95.00  60.00   58
 46  ω     40.00  98.00   0.50    2.00    --  111.50-125.00   0.00  116
 47  ω    101.00 145.00   0.50    2.00    --  111.50  45.00 -60.00   88
 48  ω    102.00 127.00   0.50    2.00    --  111.50  30.00  60.00   50
 49  ω    130.00 156.00   0.50    2.00    --  111.50  30.00  60.00   52
 50  ω    109.00 135.00   0.50    2.00    --  111.50  30.00 120.00   52
 51  ω    128.00 158.00   0.50    2.00    --  111.50  15.00  60.00   60
 52  ω    145.00 177.00   0.50    2.00    --  111.50  77.00-180.00   64
 53  ω     41.00  71.00   0.50    2.00    --  111.50 -61.00 150.00   60
;
_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      -0.0773768000
_diffrn_orient_matrix_UB_12      -0.0928444000
_diffrn_orient_matrix_UB_13      -0.0224298000
_diffrn_orient_matrix_UB_21      0.0716618000
_diffrn_orient_matrix_UB_22      -0.0763069000
_diffrn_orient_matrix_UB_23      0.0705987000
_diffrn_orient_matrix_UB_31      -0.0398460000
_diffrn_orient_matrix_UB_32      0.0426205000
_diffrn_orient_matrix_UB_33      0.0774020000
_diffrn_oxdiff_digest_hkl        
;
43e342e3623ef67fd899b07a180d7fa5baa785
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name 26LVK_R07.par
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4761
_reflns_number_total             5379
_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 1.171.44.143a (Rigaku OD, 2026)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.143a 64-bit (release 16-02-2026))'
_computing_data_reduction        'CrysAlisPro 1.171.44.143a (Rigaku OD, 2026)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.084
_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)+(0.0766P)²+0.6019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2B,H2C), C3(H3A,H3B), C4(H4B,H4C), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1 O 0.51035(8) 0.39447(8) 0.96198(6) 0.0280(2) Uani 1 1 d . . . . .
H1 H 0.5098(15) 0.4565(19) 0.9369(15) 0.046(5) Uiso 1 1 d . . . . .
O2 O 0.74176(7) 0.26246(8) 0.77370(8) 0.0312(2) Uani 1 1 d . . . . .
H2 H 0.7074(17) 0.196(2) 0.7500(16) 0.057(6) Uiso 1 1 d . . . . .
O3 O 0.48563(8) 0.36402(8) 0.55774(6) 0.0277(2) Uani 1 1 d . . . . .
H3 H 0.4886(18) 0.297(2) 0.5807(17) 0.064(7) Uiso 1 1 d . . . . .
O4 O 0.25430(7) 0.48783(8) 0.75586(7) 0.0295(2) Uani 1 1 d . . . . .
H4 H 0.2887(17) 0.555(2) 0.7743(16) 0.059(6) Uiso 1 1 d . . . . .
N1 N 0.50674(8) 0.32081(9) 0.88510(7) 0.0232(2) Uani 1 1 d . . . . .
N2 N 0.66668(8) 0.34286(9) 0.76223(8) 0.0243(2) Uani 1 1 d . . . . .
H2A H 0.6076(13) 0.3069(15) 0.7429(12) 0.029(4) Uiso 1 1 d . . . . .
N3 N 0.49207(8) 0.43441(9) 0.63765(7) 0.0237(2) Uani 1 1 d . . . . .
N4 N 0.33106(8) 0.41004(9) 0.76551(8) 0.0244(2) Uani 1 1 d . . . . .
H4A H 0.3904(14) 0.4504(16) 0.7869(13) 0.034(4) Uiso 1 1 d . . . . .
C1 C 0.59452(10) 0.25242(10) 0.91615(9) 0.0260(3) Uani 1 1 d . . . . .
H1A H 0.592783 0.195341 0.868636 0.031 Uiso 1 1 calc R U . . .
H1B H 0.596348 0.214255 0.974669 0.031 Uiso 1 1 calc R U . . .
C2 C 0.68622(10) 0.32326(11) 0.93218(9) 0.0284(3) Uani 1 1 d . . . . .
H2B H 0.696159 0.366912 0.989818 0.034 Uiso 1 1 calc R U . . .
H2C H 0.743467 0.273884 0.941703 0.034 Uiso 1 1 calc R U . . .
C3 C 0.68185(10) 0.40206(10) 0.85238(9) 0.0255(3) Uani 1 1 d . . . . .
H3A H 0.627719 0.455282 0.845688 0.031 Uiso 1 1 calc R U . . .
H3B H 0.743632 0.444646 0.867380 0.031 Uiso 1 1 calc R U . . .
C4 C 0.67029(10) 0.41876(11) 0.68473(9) 0.0277(3) Uani 1 1 d . . . . .
H4B H 0.671293 0.374008 0.630121 0.033 Uiso 1 1 calc R U . . .
H4C H 0.731452 0.462550 0.704696 0.033 Uiso 1 1 calc R U . . .
C5 C 0.58361(10) 0.49682(10) 0.65680(9) 0.0259(3) Uani 1 1 d . . . . .
H5A H 0.588450 0.550501 0.707550 0.031 Uiso 1 1 calc R U . . .
H5B H 0.584095 0.538717 0.600612 0.031 Uiso 1 1 calc R U . . .
C6 C 0.40561(10) 0.50523(11) 0.60972(9) 0.0257(3) Uani 1 1 d . . . . .
H6A H 0.402350 0.543423 0.550853 0.031 Uiso 1 1 calc R U . . .
H6B H 0.410372 0.562231 0.658002 0.031 Uiso 1 1 calc R U . . .
C7 C 0.31330(10) 0.43709(11) 0.59642(9) 0.0287(3) Uani 1 1 d . . . . .
H7A H 0.299093 0.396148 0.536963 0.034 Uiso 1 1 calc R U . . .
H7B H 0.257965 0.488154 0.591186 0.034 Uiso 1 1 calc R U . . .
C8 C 0.31868(10) 0.35465(11) 0.67404(9) 0.0261(3) Uani 1 1 d . . . . .
H8A H 0.258045 0.309871 0.657240 0.031 Uiso 1 1 calc R U . . .
H8B H 0.374348 0.303780 0.680190 0.031 Uiso 1 1 calc R U . . .
C9 C 0.32825(10) 0.33050(11) 0.84083(10) 0.0280(3) Uani 1 1 d . . . . .
H9A H 0.268383 0.284700 0.819196 0.034 Uiso 1 1 calc R U . . .
H9B H 0.325393 0.372476 0.896237 0.034 Uiso 1 1 calc R U . . .
C10 C 0.41716(10) 0.25572(10) 0.86755(9) 0.0263(3) Uani 1 1 d . . . . .
H10A H 0.418880 0.213319 0.924127 0.032 Uiso 1 1 calc R U . . .
H10B H 0.412788 0.202306 0.816727 0.032 Uiso 1 1 calc R U . . .
O5 O 0.64962(7) 0.08277(8) 0.71291(8) 0.0328(2) Uani 1 1 d . . . . .
O6 O 0.51915(7) 0.19243(7) 0.68081(6) 0.0260(2) Uani 1 1 d . . . . .
N5 N 0.33632(10) -0.05672(11) 0.53597(9) 0.0370(3) Uani 1 1 d . . . . .
C11 C 0.55985(9) 0.10000(10) 0.67767(8) 0.0234(3) Uani 1 1 d . . . . .
C12 C 0.49611(10) 0.00570(10) 0.62925(8) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.53304(10) -0.10066(11) 0.63048(10) 0.0282(3) Uani 1 1 d . . . . .
H13 H 0.599732 -0.116009 0.662639 0.034 Uiso 1 1 calc R U . . .
C14 C 0.47076(11) -0.18425(11) 0.58386(11) 0.0330(3) Uani 1 1 d . . . . .
H14 H 0.494178 -0.257754 0.583644 0.040 Uiso 1 1 calc R U . . .
C15 C 0.37410(12) -0.15879(12) 0.53773(10) 0.0349(3) Uani 1 1 d . . . . .
H15 H 0.332251 -0.216423 0.505635 0.042 Uiso 1 1 calc R U . . .
C16 C 0.39796(11) 0.02281(11) 0.58200(10) 0.0298(3) Uani 1 1 d . . . . .
H16 H 0.372536 0.095378 0.582104 0.036 Uiso 1 1 calc R U . . .
O7 O 0.34789(7) 0.66866(8) 0.80347(8) 0.0319(2) Uani 1 1 d . . . . .
O8 O 0.47940(6) 0.56000(7) 0.83274(6) 0.0233(2) Uani 1 1 d . . . . .
N6 N 0.66543(9) 0.82900(10) 0.92175(8) 0.0304(3) Uani 1 1 d . . . . .
C17 C 0.43869(9) 0.65353(10) 0.82991(8) 0.0227(3) Uani 1 1 d . . . . .
C18 C 0.50349(9) 0.75352(10) 0.85712(8) 0.0230(3) Uani 1 1 d . . . . .
C19 C 0.46415(10) 0.85908(11) 0.84365(10) 0.0292(3) Uani 1 1 d . . . . .
H19 H 0.395631 0.869564 0.817346 0.035 Uiso 1 1 calc R U . . .
C20 C 0.52630(11) 0.94920(11) 0.86915(11) 0.0325(3) Uani 1 1 d . . . . .
H20 H 0.501225 1.022508 0.860675 0.039 Uiso 1 1 calc R U . . .
C21 C 0.62520(11) 0.93038(12) 0.90704(9) 0.0305(3) Uani 1 1 d . . . . .
H21 H 0.667357 0.992643 0.923709 0.037 Uiso 1 1 calc R U . . .
C22 C 0.60415(10) 0.74283(11) 0.89616(9) 0.0258(3) Uani 1 1 d . . . . .
H22 H 0.631089 0.670366 0.905239 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.84(2) . ?
O1 N1 1.4511(13) . ?
O2 H2 0.95(2) . ?
O2 N2 1.4220(14) . ?
O3 H3 0.87(3) . ?
O3 N3 1.4559(13) . ?
O4 H4 0.95(2) . ?
O4 N4 1.4219(14) . ?
N1 C1 1.4595(17) . ?
N1 C10 1.4611(17) . ?
N2 H2A 0.917(18) . ?
N2 C3 1.4935(16) . ?
N2 C4 1.5002(17) . ?
N3 C5 1.4655(17) . ?
N3 C6 1.4597(17) . ?
N4 H4A 0.948(19) . ?
N4 C8 1.4956(16) . ?
N4 C9 1.4991(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5266(19) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 C3 1.5219(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4C 0.9900 . ?
C4 C5 1.5150(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5207(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5221(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5145(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O5 C11 1.2523(16) . ?
O6 C11 1.2681(15) . ?
N5 C15 1.344(2) . ?
N5 C16 1.3464(19) . ?
C11 C12 1.5034(17) . ?
C12 C13 1.3882(18) . ?
C12 C16 1.3865(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O7 C17 1.2548(16) . ?
O8 C17 1.2669(15) . ?
N6 C21 1.3434(19) . ?
N6 C22 1.3414(18) . ?
C17 C18 1.5033(17) . ?
C18 C19 1.3846(18) . ?
C18 C22 1.3899(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.3856(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?

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 O1 H1 101.1(14) . . ?
N2 O2 H2 103.9(14) . . ?
N3 O3 H3 103.1(17) . . ?
N4 O4 H4 102.8(14) . . ?
O1 N1 C1 105.95(9) . . ?
O1 N1 C10 106.78(10) . . ?
C1 N1 C10 112.30(10) . . ?
O2 N2 H2A 107.9(11) . . ?
O2 N2 C3 108.84(10) . . ?
O2 N2 C4 107.83(10) . . ?
C3 N2 H2A 112.2(11) . . ?
C3 N2 C4 112.84(10) . . ?
C4 N2 H2A 106.9(11) . . ?
O3 N3 C5 106.82(9) . . ?
O3 N3 C6 105.71(9) . . ?
C6 N3 C5 112.81(10) . . ?
O4 N4 H4A 106.4(11) . . ?
O4 N4 C8 109.41(10) . . ?
O4 N4 C9 107.52(10) . . ?
C8 N4 H4A 112.6(11) . . ?
C8 N4 C9 113.00(10) . . ?
C9 N4 H4A 107.6(11) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.60(10) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 H2C 108.8 . . ?
H2B C2 H2C 107.7 . . ?
C3 C2 C1 113.65(11) . . ?
C3 C2 H2B 108.8 . . ?
C3 C2 H2C 108.8 . . ?
N2 C3 C2 112.41(10) . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 H4C 109.2 . . ?
N2 C4 C5 112.06(10) . . ?
H4B C4 H4C 107.9 . . ?
C5 C4 H4B 109.2 . . ?
C5 C4 H4C 109.2 . . ?
N3 C5 C4 110.21(10) . . ?
N3 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 C7 110.54(11) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C6 C7 C8 114.59(11) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
N4 C8 C7 112.46(10) . . ?
N4 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N4 C9 H9A 109.3 . . ?
N4 C9 H9B 109.3 . . ?
N4 C9 C10 111.59(10) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N1 C10 C9 110.54(10) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C15 N5 C16 116.55(13) . . ?
O5 C11 O6 123.84(12) . . ?
O5 C11 C12 118.34(11) . . ?
O6 C11 C12 117.82(11) . . ?
C13 C12 C11 121.46(12) . . ?
C16 C12 C11 120.58(12) . . ?
C16 C12 C13 117.96(12) . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.84(13) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.96(13) . . ?
C15 C14 H14 120.5 . . ?
N5 C15 C14 123.41(13) . . ?
N5 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N5 C16 C12 124.27(13) . . ?
N5 C16 H16 117.9 . . ?
C12 C16 H16 117.9 . . ?
C22 N6 C21 116.69(12) . . ?
O7 C17 O8 124.37(12) . . ?
O7 C17 C18 117.76(11) . . ?
O8 C17 C18 117.84(11) . . ?
C19 C18 C17 120.64(12) . . ?
C19 C18 C22 118.20(12) . . ?
C22 C18 C17 121.17(11) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.94(13) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.69(13) . . ?
C21 C20 H20 120.7 . . ?
N6 C21 C20 123.74(13) . . ?
N6 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
N6 C22 C18 123.73(12) . . ?
N6 C22 H22 118.1 . . ?
C18 C22 H22 118.1 . . ?

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
O1 H1 O8 0.84(2) 1.95(2) 2.7340(13) 155(2) . yes
O2 H2 O5 0.95(2) 1.61(2) 2.5618(14) 178(2) . yes
O3 H3 O6 0.87(3) 1.92(3) 2.7268(13) 154(2) . yes
O4 H4 O7 0.95(2) 1.60(2) 2.5505(13) 179(2) . yes
N2 H2A O6 0.917(18) 1.918(18) 2.7763(14) 155.0(16) . yes
N4 H4A O8 0.948(19) 1.823(19) 2.7435(14) 162.8(17) . 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
O1 N1 C1 C2 -64.68(12) . . . . ?
O1 N1 C10 C9 61.08(12) . . . . ?
O2 N2 C3 C2 -55.75(14) . . . . ?
O2 N2 C4 C5 171.22(10) . . . . ?
O3 N3 C5 C4 -63.92(12) . . . . ?
O3 N3 C6 C7 67.02(12) . . . . ?
O4 N4 C8 C7 55.55(14) . . . . ?
O4 N4 C9 C10 -170.60(10) . . . . ?
N1 C1 C2 C3 -48.20(15) . . . . ?
N2 C4 C5 N3 -52.13(13) . . . . ?
N3 C6 C7 C8 46.15(14) . . . . ?
N4 C9 C10 N1 49.67(14) . . . . ?
C1 N1 C10 C9 176.79(10) . . . . ?
C1 C2 C3 N2 -58.41(15) . . . . ?
C3 N2 C4 C5 -68.55(14) . . . . ?
C4 N2 C3 C2 -175.40(11) . . . . ?
C5 N3 C6 C7 -176.61(10) . . . . ?
C6 N3 C5 C4 -179.63(10) . . . . ?
C6 C7 C8 N4 63.48(15) . . . . ?
C8 N4 C9 C10 68.56(14) . . . . ?
C9 N4 C8 C7 175.30(11) . . . . ?
C10 N1 C1 C2 179.10(10) . . . . ?
O5 C11 C12 C13 5.96(18) . . . . ?
O5 C11 C12 C16 -174.23(12) . . . . ?
O6 C11 C12 C13 -173.65(12) . . . . ?
O6 C11 C12 C16 6.16(18) . . . . ?
C11 C12 C13 C14 -179.50(12) . . . . ?
C11 C12 C16 N5 179.14(13) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C12 C16 N5 -1.0(2) . . . . ?
C13 C14 C15 N5 -0.5(2) . . . . ?
C15 N5 C16 C12 0.6(2) . . . . ?
C16 N5 C15 C14 0.2(2) . . . . ?
C16 C12 C13 C14 0.68(19) . . . . ?
O7 C17 C18 C19 -6.86(18) . . . . ?
O7 C17 C18 C22 173.27(12) . . . . ?
O8 C17 C18 C19 171.23(12) . . . . ?
O8 C17 C18 C22 -8.65(17) . . . . ?
C17 C18 C19 C20 -179.65(12) . . . . ?
C17 C18 C22 N6 -179.98(12) . . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
C19 C18 C22 N6 0.1(2) . . . . ?
C19 C20 C21 N6 -0.7(2) . . . . ?
C21 N6 C22 C18 -0.73(19) . . . . ?
C22 N6 C21 C20 1.0(2) . . . . ?
C22 C18 C19 C20 0.2(2) . . . . ?

_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 1.740
_oxdiff_exptl_absorpt_empirical_full_min 0.679
####################################################################### 
# 
# 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_cyclam(OH)42AA
_database_code_depnum_ccdc_archive 'CCDC 2549774'
loop_
_audit_author_name
_audit_author_address
'Vladislav Lesnikov'
;ZIOC RAS
Russia
;
_audit_update_record             
;
2026-04-27 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2026-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H26 N4 O4, 2(C11 H15 O2)'
_chemical_formula_sum            'C32 H56 N4 O8'
_chemical_formula_weight         624.80
_chemical_melting_point          181
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     LVK1041AA
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.06020(10)
_cell_length_b                   8.79030(10)
_cell_length_c                   20.6213(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.2010(10)
_cell_angle_gamma                90
_cell_volume                     1639.76(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11848
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.4800
_cell_measurement_theta_min      4.2820
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.143a (Rigaku Oxford Diffraction, 2026)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.1091
-1 0 1 0.1065
0 1 -2 0.0745
1 -1 -1 0.0903
-1 2 -2 0.0715
1 -2 1 0.0837
1 -1 -2 0.0914
0 1 -1 0.0612
0 -1 1 0.0841
1 -2 -1 0.0752
1 -2 -2 0.0756
-1 2 2 0.0612
0 2 -1 0.0553
0 -2 1 0.0728
0 2 1 0.0667
0 1 1 0.0723
0 -1 -1 0.0488
1 2 -2 0.0722
-1 -2 2 0.0696
0 -1 -2 0.0544
0 1 2 0.0893
1 1 2 0.1112
-1 -1 -2 0.0613
0 0 -1 0.0773
0 0 1 0.1224
-1 0 -2 0.0752
-2 0 -1 0.0853
1 0 2 0.1112

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
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
0.9996 -0.0004 -0.9995 -0.0237 0.1126 0.1412
-0.9996 0.0004 0.9995 0.0237 -0.1126 -0.1412
0.0002 0.9994 -1.9997 0.1491 -0.0787 0.1570
0.9997 -1.0003 -1.0008 -0.1962 0.1147 0.1107
-0.9994 1.9994 -1.9994 0.3335 -0.2317 0.1096
0.9996 -1.9997 0.9989 -0.3453 0.1934 -0.0463
0.9999 -1.0006 -2.0013 -0.2079 0.0764 0.1739
0.0000 0.9997 -0.9992 0.1608 -0.0404 0.0937
-0.0000 -0.9997 0.9992 -0.1608 0.0404 -0.0937
0.9999 -2.0003 -1.0020 -0.3687 0.1169 0.0801
1.0000 -2.0005 -2.0025 -0.3804 0.0786 0.1434
-1.0000 2.0005 2.0025 0.3804 -0.0786 -0.1434
-0.0001 1.9996 -0.9980 0.3333 -0.0425 0.1243
0.0001 -1.9996 0.9980 -0.3333 0.0425 -0.1243
-0.0004 2.0002 1.0030 0.3568 0.0341 -0.0022
-0.0003 1.0002 1.0018 0.1843 0.0362 -0.0327
0.0003 -1.0002 -1.0018 -0.1843 -0.0362 0.0327
0.9995 1.9993 -1.9975 0.3097 0.0701 0.2654
-0.9995 -1.9993 1.9975 -0.3097 -0.0701 -0.2654
0.0004 -1.0005 -2.0022 -0.1960 -0.0745 0.0960
-0.0004 1.0005 2.0022 0.1960 0.0745 -0.0960
0.9990 1.0004 2.0032 0.1840 0.2254 -0.0180
-0.9990 -1.0004 -2.0032 -0.1840 -0.2254 0.0180
0.0002 -0.0003 -1.0005 -0.0117 -0.0383 0.0632
-0.0002 0.0003 1.0005 0.0117 0.0383 -0.0632
-0.9992 -0.0005 -2.0019 -0.0115 -0.2275 0.0485
-1.9988 -0.0001 -1.0024 0.0122 -0.3401 -0.0926
0.9992 0.0005 2.0019 0.0115 0.2275 -0.0485

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.749
_diffrn_reflns_theta_min         4.295
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -80.00   0.50    0.50    --  -48.13-177.00  -3.00   50
  2  ω   -119.00 -74.00   0.50    0.50    --  -48.13-125.00 -60.00   90
  3  ω   -117.00 -73.00   0.50    0.50    --  -48.13-125.00 -90.00   88
  4  ω   -118.00 -88.00   0.50    0.50    --  -48.13-125.00-150.00   60
  5  ω   -119.00 -73.00   0.50    0.50    --  -48.13-125.00-180.00   92
  6  ω   -118.00 -73.00   0.50    0.50    --  -48.13-125.00  30.00   90
  7  ω    -26.00  26.00   0.50    0.50    --  -48.13  19.00 -60.00  104
  8  ω    -77.00 -36.00   0.50    0.50    --  -48.13 114.00-135.00   82
  9  ω     89.00 127.00   0.50    1.00    --  111.50 -83.00-118.80   76
 10  ω     46.00  72.00   0.50    1.00    --  111.50-125.00-150.00   52
 11  ω     86.00 111.00   0.50    1.00    --  111.50-125.00-150.00   50
 12  ω     85.00 111.00   0.50    1.00    --  111.50-125.00-180.00   52
 13  ω     72.00 108.00   0.50    1.00    --  111.50-125.00-120.00   72
 14  ω     80.00 106.00   0.50    1.00    --  111.50-125.00 -90.00   52
 15  ω     69.00 150.00   0.50    1.00    --  111.50-177.00  -3.00  162
 16  ω     30.00  89.00   0.50    0.50    --   48.13-114.00 133.00  118
 17  ω     54.00  80.00   0.50    1.00    --  111.50-125.00 150.00   52
 18  ω     59.00  85.00   0.50    1.00    --  111.50 -95.00 150.00   52
 19  ω     41.00 108.00   0.50    1.00    --  111.50-114.00 133.00  134
 20  ω     42.00 107.00   0.50    1.00    --  111.50-125.00  60.00  130
 21  ω     80.00 105.00   0.50    1.00    --  111.50 -95.00-180.00   50
 22  ω     77.00 109.00   0.50    1.00    --  111.50 -80.00 112.06   64
 23  ω     40.00  66.00   0.50    1.00    --  111.50 -77.00 150.00   52
 24  ω     40.00  96.00   0.50    1.00    --  111.50 -77.00 120.00  112
 25  ω     69.00  95.00   0.50    1.00    --  111.50 -77.00 150.00   52
 26  ω     41.00  66.00   0.50    1.00    --  111.50 -77.00  60.00   50
 27  ω     76.00 104.00   0.50    1.00    --  111.50 -77.00  60.00   56
 28  ω     49.00  75.00   0.50    1.00    --  111.50 -77.00   0.00   52
 29  ω     41.00  67.00   0.50    1.00    --  111.50 -61.00  90.00   52
 30  ω     40.00  68.00   0.50    1.00    --  111.50 -61.00 150.00   56
 31  ω     72.00  98.00   0.50    1.00    --  111.50  -2.00  90.68   52
 32  ω     41.00  98.00   0.50    1.00    --  111.50 -77.00 -90.00  114
 33  ω     41.00  66.00   0.50    1.00    --  111.50 -61.00-180.00   50
 34  ω     80.00 105.00   0.50    1.00    --  111.50 -77.00-120.00   50
 35  ω     40.00  71.00   0.50    1.00    --  111.50 -61.00 -90.00   62
 36  ω    101.00 158.00   0.50    1.00    --  111.50  -2.00  90.68  114
 37  ω    104.00 174.00   0.50    1.00    --  111.50  15.00 -30.00  140
 38  ω     96.00 149.00   0.50    1.00    --  111.50  61.00  60.00  106
 39  ω    114.00 158.00   0.50    1.00    --  111.50  61.00-150.00   88
 40  ω    124.00 156.00   0.50    1.00    --  111.50  45.00-180.00   64
 41  ω    118.00 177.00   0.50    1.00    --  111.50  77.00-180.00  118
 42  ω    116.00 141.00   0.50    1.00    --  111.50 114.00-135.00   50
 43  ω     95.00 148.00   0.50    1.00    --  111.50 125.00 -60.00  106
 44  ω    134.00 160.00   0.50    1.00    --  111.50 125.00  60.00   52
 45  ω    125.00 170.00   0.50    1.00    --  111.50 125.00  90.00   90
 46  ω    134.00 178.00   0.50    1.00    --  111.50 125.00 150.00   88
 47  ω   -145.00-120.00   0.50    1.00    --  -90.00-114.00 133.00   50
 48  ω   -108.00 -83.00   0.50    1.00    --  -90.00-177.00  -3.00   50
;
_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      -0.0119458000
_diffrn_orient_matrix_UB_12      0.1725175000
_diffrn_orient_matrix_UB_13      0.0116719000
_diffrn_orient_matrix_UB_21      0.1509452000
_diffrn_orient_matrix_UB_22      -0.0021518000
_diffrn_orient_matrix_UB_23      0.0383027000
_diffrn_orient_matrix_UB_31      0.0780453000
_diffrn_orient_matrix_UB_32      0.0306062000
_diffrn_orient_matrix_UB_33      -0.0632007000
_diffrn_oxdiff_digest_hkl        
;
43114191f40de1bbaa60c87234c8b474b5add8
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name 26LVK_R08.par
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3223
_reflns_number_total             3558
_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 1.171.44.143a (Rigaku OD, 2026)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.143a 64-bit (release 16-02-2026))'
_computing_data_reduction        'CrysAlisPro 1.171.44.143a (Rigaku OD, 2026)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+0.4751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C13(H13), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B),
 C16(H16A,H16B), C1(H1A,H1B), C2(H2B,H2C), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O3 O 0.58762(9) 0.54712(10) 0.62192(4) 0.0222(2) Uani 1 1 d . . . . .
O4 O 0.79226(9) 0.45870(11) 0.67306(4) 0.0275(2) Uani 1 1 d . . . . .
C6 C 0.65996(13) 0.50347(13) 0.67280(5) 0.0188(2) Uani 1 1 d . . . . .
C7 C 0.58061(12) 0.49676(13) 0.73627(5) 0.0173(2) Uani 1 1 d . . . . .
C8 C 0.47796(13) 0.63486(14) 0.74287(6) 0.0228(2) Uani 1 1 d . . . . .
H8A H 0.407564 0.640954 0.704475 0.027 Uiso 1 1 calc R U . . .
H8B H 0.537260 0.729515 0.744899 0.027 Uiso 1 1 calc R U . . .
C9 C 0.48568(13) 0.35037(14) 0.73355(5) 0.0220(2) Uani 1 1 d . . . . .
H9A H 0.414980 0.353891 0.695201 0.026 Uiso 1 1 calc R U . . .
H9B H 0.550269 0.260529 0.729197 0.026 Uiso 1 1 calc R U . . .
C10 C 0.68984(13) 0.48901(14) 0.79594(5) 0.0210(2) Uani 1 1 d . . . . .
H10A H 0.751355 0.582143 0.798236 0.025 Uiso 1 1 calc R U . . .
H10B H 0.756168 0.400353 0.792086 0.025 Uiso 1 1 calc R U . . .
C11 C 0.39221(14) 0.61926(15) 0.80498(6) 0.0247(3) Uani 1 1 d . . . . .
H11 H 0.325900 0.709285 0.809077 0.030 Uiso 1 1 calc R U . . .
C12 C 0.29908(13) 0.47370(16) 0.80153(6) 0.0268(3) Uani 1 1 d . . . . .
H12A H 0.242850 0.464329 0.841146 0.032 Uiso 1 1 calc R U . . .
H12B H 0.227574 0.478077 0.763483 0.032 Uiso 1 1 calc R U . . .
C13 C 0.40063(13) 0.33602(14) 0.79571(6) 0.0237(3) Uani 1 1 d . . . . .
H13 H 0.340004 0.240904 0.793688 0.028 Uiso 1 1 calc R U . . .
C14 C 0.51184(13) 0.32879(14) 0.85444(6) 0.0225(2) Uani 1 1 d . . . . .
H14A H 0.458468 0.317244 0.894756 0.027 Uiso 1 1 calc R U . . .
H14B H 0.577346 0.239542 0.850421 0.027 Uiso 1 1 calc R U . . .
C15 C 0.60444(13) 0.47444(14) 0.85803(5) 0.0210(2) Uani 1 1 d . . . . .
H15 H 0.675949 0.469843 0.896712 0.025 Uiso 1 1 calc R U . . .
C16 C 0.50232(14) 0.61201(14) 0.86412(6) 0.0242(3) Uani 1 1 d . . . . .
H16A H 0.561782 0.706513 0.866810 0.029 Uiso 1 1 calc R U . . .
H16B H 0.448052 0.603249 0.904310 0.029 Uiso 1 1 calc R U . . .
O1 O 0.55974(9) 0.81597(10) 0.55607(4) 0.02189(19) Uani 1 1 d . . . . .
H1 H 0.562(2) 0.745(2) 0.5863(9) 0.040(5) Uiso 1 1 d . . . . .
O2 O 0.89236(9) 0.47546(10) 0.56269(4) 0.02044(19) Uani 1 1 d . . . . .
H2 H 0.853(2) 0.468(2) 0.6053(12) 0.060(6) Uiso 1 1 d . . . . .
N1 N 0.53104(10) 0.72239(11) 0.49856(4) 0.0182(2) Uani 1 1 d . . . . .
N2 N 0.76956(10) 0.51580(11) 0.52058(4) 0.0175(2) Uani 1 1 d . . . . .
H2A H 0.6891(17) 0.5209(17) 0.5460(8) 0.022(4) Uiso 1 1 d . . . . .
C1 C 0.39725(12) 0.78402(13) 0.46543(5) 0.0197(2) Uani 1 1 d . . . . .
H1A H 0.379204 0.732574 0.423019 0.024 Uiso 1 1 calc R U . . .
H1B H 0.410649 0.893998 0.457233 0.024 Uiso 1 1 calc R U . . .
C2 C 0.73548(13) 0.23945(14) 0.49321(6) 0.0213(2) Uani 1 1 d . . . . .
H2B H 0.826572 0.212904 0.519530 0.026 Uiso 1 1 calc R U . . .
H2C H 0.727130 0.168500 0.455906 0.026 Uiso 1 1 calc R U . . .
C3 C 0.75085(12) 0.40040(13) 0.46756(5) 0.0201(2) Uani 1 1 d . . . . .
H3A H 0.837332 0.404993 0.440325 0.024 Uiso 1 1 calc R U . . .
H3B H 0.661842 0.425987 0.439662 0.024 Uiso 1 1 calc R U . . .
C4 C 0.79598(12) 0.67254(13) 0.49550(6) 0.0205(2) Uani 1 1 d . . . . .
H4A H 0.878249 0.669429 0.465885 0.025 Uiso 1 1 calc R U . . .
H4B H 0.825883 0.739992 0.532369 0.025 Uiso 1 1 calc R U . . .
C5 C 0.65977(12) 0.73812(13) 0.45949(5) 0.0208(2) Uani 1 1 d . . . . .
H5A H 0.676380 0.846995 0.450004 0.025 Uiso 1 1 calc R U . . .
H5B H 0.641540 0.684123 0.417682 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C6 1.2653(14) . ?
O4 C6 1.2614(15) . ?
C6 C7 1.5292(15) . ?
C7 C8 1.5399(16) . ?
C7 C9 1.5471(16) . ?
C7 C10 1.5370(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C11 1.5408(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C13 1.5372(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C15 1.5378(15) . ?
C11 H11 1.0000 . ?
C11 C12 1.5321(19) . ?
C11 C16 1.5332(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5290(18) . ?
C13 H13 1.0000 . ?
C13 C14 1.5329(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5302(16) . ?
C15 H15 1.0000 . ?
C15 C16 1.5321(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O1 H1 0.88(2) . ?
O1 N1 1.4547(12) . ?
O2 H2 0.97(2) . ?
O2 N2 1.4177(12) . ?
N1 C1 1.4619(14) . ?
N1 C5 1.4606(14) . ?
N2 H2A 0.922(16) . ?
N2 C3 1.4941(14) . ?
N2 C4 1.4956(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5266(15) 3_666 ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 C3 1.5195(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5179(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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
O3 C6 C7 118.36(10) . . ?
O4 C6 O3 123.11(10) . . ?
O4 C6 C7 118.45(10) . . ?
C6 C7 C8 111.12(9) . . ?
C6 C7 C9 106.74(9) . . ?
C6 C7 C10 111.99(9) . . ?
C8 C7 C9 108.76(9) . . ?
C10 C7 C8 109.23(9) . . ?
C10 C7 C9 108.90(9) . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C7 C8 C11 109.77(9) . . ?
H8A C8 H8B 108.2 . . ?
C11 C8 H8A 109.7 . . ?
C11 C8 H8B 109.7 . . ?
C7 C9 H9A 109.7 . . ?
C7 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C13 C9 C7 109.97(9) . . ?
C13 C9 H9A 109.7 . . ?
C13 C9 H9B 109.7 . . ?
C7 C10 H10A 109.7 . . ?
C7 C10 H10B 109.7 . . ?
C7 C10 C15 109.80(9) . . ?
H10A C10 H10B 108.2 . . ?
C15 C10 H10A 109.7 . . ?
C15 C10 H10B 109.7 . . ?
C8 C11 H11 109.4 . . ?
C12 C11 C8 109.74(10) . . ?
C12 C11 H11 109.4 . . ?
C12 C11 C16 109.54(10) . . ?
C16 C11 C8 109.21(10) . . ?
C16 C11 H11 109.4 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 C11 109.42(10) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C9 C13 H13 109.5 . . ?
C12 C13 C9 109.41(10) . . ?
C12 C13 H13 109.5 . . ?
C12 C13 C14 110.04(10) . . ?
C14 C13 C9 108.92(10) . . ?
C14 C13 H13 109.5 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 C13 109.75(9) . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C10 C15 H15 109.5 . . ?
C14 C15 C10 109.24(9) . . ?
C14 C15 H15 109.5 . . ?
C14 C15 C16 109.41(10) . . ?
C16 C15 C10 109.68(9) . . ?
C16 C15 H15 109.5 . . ?
C11 C16 H16A 109.7 . . ?
C11 C16 H16B 109.7 . . ?
C15 C16 C11 109.68(9) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N1 O1 H1 100.1(13) . . ?
N2 O2 H2 105.1(13) . . ?
O1 N1 C1 106.09(8) . . ?
O1 N1 C5 106.51(8) . . ?
C5 N1 C1 111.96(9) . . ?
O2 N2 H2A 106.4(10) . . ?
O2 N2 C3 109.36(8) . . ?
O2 N2 C4 107.88(8) . . ?
C3 N2 H2A 112.8(10) . . ?
C3 N2 C4 112.72(9) . . ?
C4 N2 H2A 107.4(9) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.32(9) . 3_666 ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 3_666 . ?
C2 C1 H1B 109.6 3_666 . ?
C1 C2 H2B 108.7 3_666 . ?
C1 C2 H2C 108.7 3_666 . ?
H2B C2 H2C 107.6 . . ?
C3 C2 C1 114.25(9) . 3_666 ?
C3 C2 H2B 108.7 . . ?
C3 C2 H2C 108.7 . . ?
N2 C3 C2 112.72(9) . . ?
N2 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C5 112.18(9) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
N1 C5 C4 110.29(9) . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?

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
O1 H1 O3 0.88(2) 1.90(2) 2.7303(12) 156.6(18) . yes
O2 H2 O4 0.97(2) 1.53(2) 2.5010(11) 179(2) . yes
N2 H2A O3 0.922(16) 1.874(16) 2.7468(12) 157.0(14) . 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
O3 C6 C7 C8 -40.48(14) . . . . ?
O3 C6 C7 C9 77.96(13) . . . . ?
O3 C6 C7 C10 -162.94(10) . . . . ?
O4 C6 C7 C8 142.70(11) . . . . ?
O4 C6 C7 C9 -98.86(12) . . . . ?
O4 C6 C7 C10 20.24(15) . . . . ?
C6 C7 C8 C11 176.29(9) . . . . ?
C6 C7 C9 C13 -179.43(9) . . . . ?
C6 C7 C10 C15 -177.19(9) . . . . ?
C7 C8 C11 C12 -59.99(13) . . . . ?
C7 C8 C11 C16 60.09(13) . . . . ?
C7 C9 C13 C12 60.32(13) . . . . ?
C7 C9 C13 C14 -60.01(13) . . . . ?
C7 C10 C15 C14 60.31(12) . . . . ?
C7 C10 C15 C16 -59.60(12) . . . . ?
C8 C7 C9 C13 -59.46(12) . . . . ?
C8 C7 C10 C15 59.28(12) . . . . ?
C8 C11 C12 C13 60.24(12) . . . . ?
C8 C11 C16 C15 -60.08(13) . . . . ?
C9 C7 C8 C11 59.08(12) . . . . ?
C9 C7 C10 C15 -59.37(12) . . . . ?
C9 C13 C14 C15 60.61(12) . . . . ?
C10 C7 C8 C11 -59.66(12) . . . . ?
C10 C7 C9 C13 59.48(12) . . . . ?
C10 C15 C16 C11 59.97(12) . . . . ?
C11 C12 C13 C9 -60.30(12) . . . . ?
C11 C12 C13 C14 59.33(12) . . . . ?
C12 C11 C16 C15 60.12(12) . . . . ?
C12 C13 C14 C15 -59.33(12) . . . . ?
C13 C14 C15 C10 -60.80(12) . . . . ?
C13 C14 C15 C16 59.27(12) . . . . ?
C14 C15 C16 C11 -59.84(12) . . . . ?
C16 C11 C12 C13 -59.64(12) . . . . ?
O1 N1 C1 C2 -66.12(11) . . . 3_666 ?
O1 N1 C5 C4 64.59(11) . . . . ?
O2 N2 C3 C2 55.72(11) . . . . ?
O2 N2 C4 C5 -169.85(9) . . . . ?
N2 C4 C5 N1 50.11(12) . . . . ?
C1 N1 C5 C4 -179.86(9) . . . . ?
C1 C2 C3 N2 60.44(13) 3_666 . . . ?
C3 N2 C4 C5 69.31(12) . . . . ?
C4 N2 C3 C2 175.71(9) . . . . ?
C5 N1 C1 C2 178.07(9) . . . 3_666 ?

_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 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.797
