# 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_shs_1129_rola_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2pnsgm
_database_code_depnum_ccdc_archive 'CCDC 2492631'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.15001160/v1 2026
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2025-10-01 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2025-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 N9 O6 U, H2 O, C H4 O'
_chemical_formula_sum            'C18 H23 N9 O8 U'
_chemical_formula_weight         731.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30N12O6U1
_chemical_oxdiff_usercomment     AV205
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'
U U -4.3638 13.4090 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.96646(13)
_cell_length_b                   12.53123(11)
_cell_length_c                   31.4793(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4720.46(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13642
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.8510
_cell_measurement_theta_min      4.6290
_shelx_estimated_absorpt_T_max   0.336
_shelx_estimated_absorpt_T_min   0.240
_exptl_absorpt_coefficient_mu    19.934
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17648
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.642
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -39.00   0.50    5.00    --  -91.75 109.00 -92.00   52
  2  ω    -80.00 -55.00   0.50    5.00    --  -91.75 102.00   5.00   50
  3  ω   -151.00 -89.00   0.50    5.00    --  -91.75 -28.00  13.00  124
  4  ω    131.00 176.00   0.50    5.00    --  106.68 109.00 -92.00   90
  5  ω    -12.00  28.00   0.50    3.00    --  -47.64  19.00 -90.00   80
  6  ω    -79.00 -43.00   0.50    3.00    --  -47.64 125.00  30.00   72
  7  ω    -26.00  22.00   0.50    3.00    --  -47.64  19.00-120.00   96
  8  ω    -27.00   8.00   0.50    3.00    --   47.64 -19.00 -90.00   70
  9  ω    -20.00   5.00   0.50    3.00    --   47.64 -19.00-120.00   50
 10  ω    -84.00 -24.00   0.50    5.00    --  -91.75 125.00-150.00  120
 11  ω    -51.00 -26.00   0.50    5.00    --  -91.75  45.00  30.00   50
 12  ω    -47.00 -21.00   0.50    5.00    --  -91.75  45.00 -60.00   52
 13  ω     61.00 105.00   0.50    5.00    --  106.68 -95.00-150.00   88
 14  ω     39.00  80.00   0.50    5.00    --  106.68 -95.00  30.00   82
 15  ω     45.00  71.00   0.50    5.00    --  106.68 -61.00  60.00   52
 16  ω     35.00  64.00   0.50    5.00    --  106.68 -61.00  90.00   58
;
_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      0.0856651000
_diffrn_orient_matrix_UB_12      0.0033914000
_diffrn_orient_matrix_UB_13      -0.0365127000
_diffrn_orient_matrix_UB_21      -0.0885758000
_diffrn_orient_matrix_UB_22      -0.0450064000
_diffrn_orient_matrix_UB_23      -0.0306697000
_diffrn_orient_matrix_UB_31      -0.0373534000
_diffrn_orient_matrix_UB_32      0.1143468000
_diffrn_orient_matrix_UB_33      -0.0109839000
_diffrn_oxdiff_digest_hkl        
;
43225750336c475c6e580fcf688d4b826eb2a9
;
_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                3910
_reflns_number_total             4146
_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 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (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  (Sheldrick, 2015)'
_refine_diff_density_max         2.089
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.000054(9)
_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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+4.5779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O7(H7), N6(H6), N9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4A), C5(H5)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.67865(2) 0.65126(2) 0.38271(2) 0.01911(9) Uani 1 1 d . . . . .
O1 O 0.6556(3) 0.7862(2) 0.39706(11) 0.0318(7) Uani 1 1 d . . . . .
O1W O 0.2522(4) 0.5763(4) 0.41485(17) 0.0811(16) Uani 1 1 d . . . . .
H1WA H 0.245762 0.617750 0.436664 0.122 Uiso 1 1 d R U . . .
H1WB H 0.303351 0.537294 0.425271 0.122 Uiso 1 1 d R U . . .
O2 O 0.7085(3) 0.5170(2) 0.36898(11) 0.0324(6) Uani 1 1 d . . . . .
O3 O 0.5202(3) 0.6573(2) 0.34552(11) 0.0346(7) Uani 1 1 d . . . . .
O4 O 0.6375(3) 0.7486(3) 0.54610(11) 0.0422(8) Uani 1 1 d . . . . .
H4 H 0.616272 0.690697 0.555150 0.063 Uiso 1 1 calc R U . . .
O5 O 0.5524(2) 0.5821(2) 0.43193(9) 0.0315(6) Uani 1 1 d . . . . .
O6 O 0.4289(3) 0.4519(3) 0.43450(14) 0.0577(10) Uani 1 1 d . . . . .
O7 O 0.3744(4) 0.7900(5) 0.39583(15) 0.0845(16) Uani 1 1 d . . . . .
H7 H 0.419963 0.746259 0.387176 0.127 Uiso 1 1 d R U . . .
N1 N 0.7202(3) 0.6981(2) 0.30519(10) 0.0235(7) Uani 1 1 d . . . . .
N2 N 0.6966(3) 0.7122(3) 0.23746(12) 0.0287(8) Uani 1 1 d . . . . .
H2 H 0.667409 0.705143 0.212655 0.034 Uiso 1 1 calc R U . . .
N3 N 0.7914(3) 0.7691(3) 0.24568(11) 0.0285(7) Uani 1 1 d . . . . .
N4 N 0.8909(3) 0.6777(3) 0.37117(11) 0.0225(6) Uani 1 1 d . . . . .
N5 N 1.0569(3) 0.7130(3) 0.34108(10) 0.0279(7) Uani 1 1 d . . . . .
N6 N 1.0683(3) 0.6382(3) 0.37263(12) 0.0302(8) Uani 1 1 d . . . . .
H6 H 1.130057 0.607790 0.379669 0.036 Uiso 1 1 d R U . . .
N7 N 0.7847(3) 0.6418(2) 0.45319(11) 0.0248(7) Uani 1 1 d . . . . .
N8 N 0.9213(3) 0.6064(3) 0.50016(11) 0.0361(8) Uani 1 1 d . . . . .
N9 N 0.8363(3) 0.6610(3) 0.51871(14) 0.0347(9) Uani 1 1 d . . . . .
H9 H 0.835346 0.679933 0.544973 0.042 Uiso 1 1 d R U . . .
C1 C 0.4891(3) 0.6021(3) 0.31136(14) 0.0304(9) Uani 1 1 d . . . . .
C2 C 0.3893(4) 0.5443(3) 0.31117(18) 0.0429(11) Uani 1 1 d . . . . .
H2A H 0.344931 0.542986 0.335408 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3561(5) 0.4895(4) 0.2756(2) 0.0484(13) Uani 1 1 d . . . . .
H3 H 0.288901 0.452194 0.276043 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4200(5) 0.4886(4) 0.2394(2) 0.0513(14) Uani 1 1 d . . . . .
H4A H 0.396583 0.450448 0.215662 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5201(4) 0.5451(3) 0.23847(15) 0.0391(11) Uani 1 1 d . . . . .
H5 H 0.564344 0.544208 0.214193 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5538(3) 0.6034(3) 0.27413(13) 0.0292(9) Uani 1 1 d . . . . .
C7 C 0.6551(4) 0.6687(3) 0.27280(13) 0.0230(8) Uani 1 1 d . . . . .
C8 C 0.8021(3) 0.7590(3) 0.28685(13) 0.0220(8) Uani 1 1 d . . . . .
C9 C 0.8947(3) 0.8096(3) 0.31147(12) 0.0260(8) Uani 1 1 d . . . . .
H9A H 0.950112 0.837198 0.291863 0.031 Uiso 1 1 calc R U . . .
H9B H 0.865138 0.869246 0.327579 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9494(3) 0.7331(3) 0.34117(12) 0.0225(8) Uani 1 1 d . . . . .
C11 C 0.9699(3) 0.6198(4) 0.39068(12) 0.0240(8) Uani 1 1 d . . . . .
C12 C 0.9525(4) 0.5439(3) 0.42650(13) 0.0292(9) Uani 1 1 d . . . . .
H12A H 0.912430 0.481494 0.416453 0.035 Uiso 1 1 calc R U . . .
H12B H 1.024210 0.520696 0.437494 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8874(3) 0.5967(3) 0.46084(12) 0.0258(8) Uani 1 1 d . . . . .
C14 C 0.7557(3) 0.6818(3) 0.49132(13) 0.0281(8) Uani 1 1 d . . . . .
C15 C 0.6511(4) 0.7426(4) 0.50190(15) 0.0346(9) Uani 1 1 d . . . . .
H15A H 0.655704 0.814036 0.490127 0.042 Uiso 1 1 calc R U . . .
H15B H 0.587070 0.707181 0.489359 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5249(4) 0.4861(3) 0.44049(14) 0.0325(9) Uani 1 1 d . . . . .
C17 C 0.6118(4) 0.4127(4) 0.45861(19) 0.0497(13) Uani 1 1 d . . . . .
H17A H 0.659264 0.387316 0.436193 0.075 Uiso 1 1 calc R U . . .
H17B H 0.575842 0.353188 0.472108 0.075 Uiso 1 1 calc R U . . .
H17C H 0.655914 0.450618 0.479129 0.075 Uiso 1 1 calc R U . . .
C18 C 0.3307(9) 0.8452(6) 0.3620(3) 0.087(3) Uani 1 1 d . . . . .
H18A H 0.305289 0.913884 0.371459 0.131 Uiso 1 1 calc R U . . .
H18B H 0.269079 0.806034 0.350307 0.131 Uiso 1 1 calc R U . . .
H18C H 0.387301 0.854259 0.340723 0.131 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
U1 O1 1.772(3) . ?
U1 O2 1.774(3) . ?
U1 O3 2.230(3) . ?
U1 O5 2.331(3) . ?
U1 N1 2.558(3) . ?
U1 N4 2.588(3) . ?
U1 N7 2.559(4) . ?
O1W H1WA 0.8643 . ?
O1W H1WB 0.8496 . ?
O3 C1 1.332(5) . ?
O4 H4 0.8200 . ?
O4 C15 1.403(6) . ?
O5 C16 1.276(5) . ?
O6 C16 1.241(6) . ?
O7 H7 0.8200 . ?
O7 C18 1.372(10) . ?
N1 C7 1.335(5) . ?
N1 C8 1.370(5) . ?
N2 H2 0.8600 . ?
N2 N3 1.364(5) . ?
N2 C7 1.335(6) . ?
N3 C8 1.308(5) . ?
N4 C10 1.365(5) . ?
N4 C11 1.340(6) . ?
N5 N6 1.372(5) . ?
N5 C10 1.311(5) . ?
N6 H6 0.8600 . ?
N6 C11 1.327(6) . ?
N7 C13 1.374(6) . ?
N7 C14 1.346(5) . ?
N8 N9 1.358(5) . ?
N8 C13 1.308(5) . ?
N9 H9 0.8600 . ?
N9 C14 1.320(6) . ?
C1 C2 1.396(6) . ?
C1 C6 1.405(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.373(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(9) . ?
C4 H4A 0.9300 . ?
C4 C5 1.392(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(6) . ?
C6 C7 1.463(6) . ?
C8 C9 1.493(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.490(5) . ?
C11 C12 1.490(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.488(6) . ?
C14 C15 1.503(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.501(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 177.26(15) . . ?
O1 U1 O3 88.24(13) . . ?
O1 U1 O5 94.86(13) . . ?
O1 U1 N1 93.13(13) . . ?
O1 U1 N4 93.81(13) . . ?
O1 U1 N7 84.26(13) . . ?
O2 U1 O3 94.34(13) . . ?
O2 U1 O5 86.55(13) . . ?
O2 U1 N1 86.90(13) . . ?
O2 U1 N4 83.64(13) . . ?
O2 U1 N7 93.87(13) . . ?
O3 U1 O5 79.07(11) . . ?
O3 U1 N1 69.94(11) . . ?
O3 U1 N4 139.20(11) . . ?
O3 U1 N7 151.48(12) . . ?
O5 U1 N1 147.69(10) . . ?
O5 U1 N4 140.99(10) . . ?
O5 U1 N7 74.22(11) . . ?
N1 U1 N4 69.26(11) . . ?
N1 U1 N7 137.82(11) . . ?
N7 U1 N4 68.93(11) . . ?
H1WA O1W H1WB 95.9 . . ?
C1 O3 U1 130.1(3) . . ?
C15 O4 H4 109.5 . . ?
C16 O5 U1 131.2(3) . . ?
C18 O7 H7 109.4 . . ?
C7 N1 U1 123.5(3) . . ?
C7 N1 C8 104.4(3) . . ?
C8 N1 U1 132.0(2) . . ?
N3 N2 H2 124.3 . . ?
C7 N2 H2 124.3 . . ?
C7 N2 N3 111.4(3) . . ?
C8 N3 N2 102.7(3) . . ?
C10 N4 U1 131.7(3) . . ?
C11 N4 U1 124.0(3) . . ?
C11 N4 C10 103.3(3) . . ?
C10 N5 N6 103.1(3) . . ?
N5 N6 H6 125.0 . . ?
C11 N6 N5 109.9(4) . . ?
C11 N6 H6 125.1 . . ?
C13 N7 U1 127.9(3) . . ?
C14 N7 U1 128.9(3) . . ?
C14 N7 C13 103.1(3) . . ?
C13 N8 N9 102.8(4) . . ?
N8 N9 H9 124.2 . . ?
C14 N9 N8 111.5(4) . . ?
C14 N9 H9 124.3 . . ?
O3 C1 C2 120.8(4) . . ?
O3 C1 C6 120.9(4) . . ?
C2 C1 C6 118.3(4) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4A 120.2 . . ?
C3 C4 C5 119.5(5) . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 119.1(4) . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 120.5(4) . . ?
N1 C7 C6 128.0(4) . . ?
N2 C7 N1 107.9(4) . . ?
N2 C7 C6 124.1(4) . . ?
N1 C8 C9 123.2(3) . . ?
N3 C8 N1 113.6(3) . . ?
N3 C8 C9 123.1(4) . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.3(3) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N4 C10 C9 122.4(3) . . ?
N5 C10 N4 114.0(3) . . ?
N5 C10 C9 123.6(3) . . ?
N4 C11 C12 126.4(4) . . ?
N6 C11 N4 109.6(4) . . ?
N6 C11 C12 124.0(4) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 C11 109.8(3) . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
N7 C13 C12 121.6(3) . . ?
N8 C13 N7 113.9(4) . . ?
N8 C13 C12 124.5(4) . . ?
N7 C14 C15 126.9(4) . . ?
N9 C14 N7 108.7(4) . . ?
N9 C14 C15 124.3(4) . . ?
O4 C15 C14 110.1(4) . . ?
O4 C15 H15A 109.6 . . ?
O4 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
O5 C16 C17 118.6(4) . . ?
O6 C16 O5 122.2(4) . . ?
O6 C16 C17 119.2(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
O1W H1WA O4 0.86 2.19 2.865(5) 135.2 4_466 yes
O1W H1WB O6 0.85 1.87 2.699(5) 165.9 . yes
O4 H4 O6 0.82 1.90 2.705(5) 169.3 5_666 yes
O7 H7 O3 0.82 2.10 2.884(5) 160.6 . yes
N2 H2 N5 0.86 2.15 2.984(5) 163.8 6_556 yes
N6 H6 O1W 0.86 1.88 2.685(6) 156.1 1_655 yes
N9 H9 O7 0.86 1.96 2.796(6) 164.7 4_566 yes
C9 H9B O2 0.97 2.43 3.399(5) 179.1 8_765 yes
C12 H12A O1 0.97 2.65 3.600(5) 166.2 8_755 yes
C12 H12B N8 0.97 2.61 3.340(5) 132.2 5_766 yes
C15 H15B O5 0.97 2.43 3.209(6) 137.2 . yes
C18 H18A O1W 0.96 2.55 3.484(9) 165.5 8_665 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
U1 O3 C1 C2 125.6(4) . . . . ?
U1 O3 C1 C6 -56.6(5) . . . . ?
U1 O5 C16 O6 -115.8(5) . . . . ?
U1 O5 C16 C17 64.6(6) . . . . ?
U1 N1 C7 N2 175.8(2) . . . . ?
U1 N1 C7 C6 -2.6(6) . . . . ?
U1 N1 C8 N3 -176.1(3) . . . . ?
U1 N1 C8 C9 3.6(5) . . . . ?
U1 N4 C10 N5 -168.6(3) . . . . ?
U1 N4 C10 C9 11.5(5) . . . . ?
U1 N4 C11 N6 168.5(3) . . . . ?
U1 N4 C11 C12 -10.1(6) . . . . ?
U1 N7 C13 N8 178.6(3) . . . . ?
U1 N7 C13 C12 -0.5(5) . . . . ?
U1 N7 C14 N9 -178.3(3) . . . . ?
U1 N7 C14 C15 0.4(6) . . . . ?
O3 C1 C2 C3 178.4(4) . . . . ?
O3 C1 C6 C5 -179.9(4) . . . . ?
O3 C1 C6 C7 -1.6(6) . . . . ?
N1 C8 C9 C10 48.2(5) . . . . ?
N2 N3 C8 N1 0.6(4) . . . . ?
N2 N3 C8 C9 -179.2(3) . . . . ?
N3 N2 C7 N1 1.4(5) . . . . ?
N3 N2 C7 C6 179.8(4) . . . . ?
N3 C8 C9 C10 -132.1(4) . . . . ?
N4 C11 C12 C13 -50.9(6) . . . . ?
N5 N6 C11 N4 2.1(5) . . . . ?
N5 N6 C11 C12 -179.2(4) . . . . ?
N6 N5 C10 N4 1.1(4) . . . . ?
N6 N5 C10 C9 -179.1(3) . . . . ?
N6 C11 C12 C13 130.7(4) . . . . ?
N7 C14 C15 O4 165.8(4) . . . . ?
N8 N9 C14 N7 -0.3(5) . . . . ?
N8 N9 C14 C15 -179.0(4) . . . . ?
N9 N8 C13 N7 -0.3(5) . . . . ?
N9 N8 C13 C12 178.7(4) . . . . ?
N9 C14 C15 O4 -15.7(6) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C1 C6 C7 N1 27.2(6) . . . . ?
C1 C6 C7 N2 -151.0(4) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
C2 C1 C6 C7 176.3(4) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C4 C5 C6 C1 2.2(6) . . . . ?
C4 C5 C6 C7 -176.1(4) . . . . ?
C5 C6 C7 N1 -154.5(4) . . . . ?
C5 C6 C7 N2 27.3(6) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
C7 N1 C8 N3 0.2(4) . . . . ?
C7 N1 C8 C9 180.0(4) . . . . ?
C7 N2 N3 C8 -1.2(4) . . . . ?
C8 N1 C7 N2 -0.9(4) . . . . ?
C8 N1 C7 C6 -179.3(4) . . . . ?
C8 C9 C10 N4 -55.8(5) . . . . ?
C8 C9 C10 N5 124.4(4) . . . . ?
C10 N4 C11 N6 -1.4(5) . . . . ?
C10 N4 C11 C12 180.0(4) . . . . ?
C10 N5 N6 C11 -1.9(4) . . . . ?
C11 N4 C10 N5 0.1(5) . . . . ?
C11 N4 C10 C9 -179.7(4) . . . . ?
C11 C12 C13 N7 56.1(5) . . . . ?
C11 C12 C13 N8 -122.9(4) . . . . ?
C13 N7 C14 N9 0.1(4) . . . . ?
C13 N7 C14 C15 178.8(4) . . . . ?
C13 N8 N9 C14 0.3(5) . . . . ?
C14 N7 C13 N8 0.2(5) . . . . ?
C14 N7 C13 C12 -178.9(4) . . . . ?

_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 7.130
_oxdiff_exptl_absorpt_empirical_full_min 0.268
####################################################################### 
# 
# 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_shi_1487
_audit_block_doi                 10.5517/ccdc.csd.cc1mzfcd
_database_code_depnum_ccdc_archive 'CCDC 1518794'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.15001160/v1 2026
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2025-10-01 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2025-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 N6 O10 U2, 2(C H4 O)'
_chemical_formula_sum            'C22 H30 N6 O12 U2'
_chemical_formula_weight         1046.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H10 N6 O6 Co1'
_chemical_oxdiff_usercomment     'Rostislaw_2; 0.15x0.1x0.05, rosu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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                   9.0072(2)
_cell_length_b                   9.8232(3)
_cell_length_c                   9.9267(3)
_cell_angle_alpha                97.770(2)
_cell_angle_beta                 111.665(2)
_cell_angle_gamma                107.395(2)
_cell_volume                     748.48(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10247
_cell_measurement_temperature    199.9(3)
_cell_measurement_theta_max      30.7033
_cell_measurement_theta_min      2.6239
_shelx_estimated_absorpt_T_max   0.292
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    10.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.629
_diffrn_ambient_temperature      199.9(3)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   20.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1690  -99.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00  -32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1690  178.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00    0.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252  -57.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252  -77.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00   35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252  -57.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252  -38.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   26.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914   57.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   19.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914   77.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega   11.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914 -147.0000  117.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   49.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914 -147.0000  117.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega  -42.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914  -57.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914   57.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914 -125.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00   78.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914   57.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 15 omega    7.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5914   57.0000 -150.0000 73
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0402830000
_diffrn_orient_matrix_UB_12      0.0615920000
_diffrn_orient_matrix_UB_13      -0.0213837000
_diffrn_orient_matrix_UB_21      -0.0052292000
_diffrn_orient_matrix_UB_22      0.0486775000
_diffrn_orient_matrix_UB_23      0.0562272000
_diffrn_orient_matrix_UB_31      0.0820551000
_diffrn_orient_matrix_UB_32      0.0061541000
_diffrn_orient_matrix_UB_33      0.0527571000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2896
_reflns_number_total             3041
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0008(2)
_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   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3041
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0166
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+0.3150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 C10-H5
 1.910234 with sigma of 0.02
 U1-H5
 2.881859 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5A)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
3.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.34670(2) 0.06383(2) 0.57257(2) 0.01890(6) Uani 1 1 d D . . . .
O1 O 0.4674(3) 0.0642(3) 0.7605(3) 0.0318(6) Uani 1 1 d . . . . .
O2 O 0.2149(3) 0.0573(3) 0.3840(3) 0.0263(5) Uani 1 1 d . . . . .
O3 O 0.2008(3) 0.1895(2) 0.6504(3) 0.0255(5) Uani 1 1 d . . . . .
O4 O 0.5968(3) 0.1410(2) 0.5234(3) 0.0272(5) Uani 1 1 d . . . . .
O5 O 0.1027(3) -0.1347(3) 0.5570(3) 0.0256(5) Uani 1 1 d D . . . .
H5 H 0.0052(16) -0.146(3) 0.488(3) 0.038 Uiso 1 1 d D U . . .
O6 O 0.7201(6) 0.8683(3) 0.8602(4) 0.0728(12) Uani 1 1 d . . . . .
H6 H 0.742091 0.910419 0.800033 0.109 Uiso 1 1 calc R U . . .
N1 N 0.4989(3) 0.3348(3) 0.6416(3) 0.0219(6) Uani 1 1 d . . . . .
N2 N 0.6184(4) 0.5726(3) 0.7304(3) 0.0297(7) Uani 1 1 d . . . . .
H2 H 0.638089 0.661767 0.775096 0.036 Uiso 1 1 calc R U . . .
N3 N 0.7147(4) 0.5361(3) 0.6632(4) 0.0309(7) Uani 1 1 d . . . . .
C1 C 0.2311(4) 0.3159(4) 0.7486(4) 0.0240(7) Uani 1 1 d . . . . .
C2 C 0.1177(5) 0.3139(4) 0.8150(4) 0.0317(8) Uani 1 1 d . . . . .
H2A H 0.027501 0.225639 0.795150 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1386(5) 0.4410(4) 0.9089(4) 0.0397(10) Uani 1 1 d . . . . .
H3 H 0.062969 0.437303 0.952942 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2701(5) 0.5748(5) 0.9396(4) 0.0373(9) Uani 1 1 d . . . . .
H4 H 0.281663 0.661036 1.001569 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3834(5) 0.5774(4) 0.8762(4) 0.0297(8) Uani 1 1 d . . . . .
H5A H 0.473573 0.666219 0.897735 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3659(4) 0.4497(4) 0.7805(4) 0.0239(7) Uani 1 1 d . . . . .
C7 C 0.4903(4) 0.4524(4) 0.7180(4) 0.0233(7) Uani 1 1 d . . . . .
C8 C 0.6365(4) 0.3920(4) 0.6119(4) 0.0244(7) Uani 1 1 d . . . . .
C9 C 0.6826(5) 0.2876(4) 0.5249(5) 0.0289(8) Uani 1 1 d . . . . .
H9A H 0.648499 0.295528 0.422367 0.035 Uiso 1 1 calc R U . . .
H9B H 0.806386 0.313240 0.571478 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0786(6) -0.2257(4) 0.6559(5) 0.0393(9) Uani 1 1 d D . . . .
H10A H 0.024670 -0.328463 0.599584 0.059 Uiso 1 1 calc R U . . .
H10B H 0.006458 -0.200964 0.697844 0.059 Uiso 1 1 calc R U . . .
H10C H 0.188627 -0.208020 0.735815 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7700(7) 0.9739(5) 0.9943(5) 0.0567(13) Uani 1 1 d . . . . .
H11A H 0.699207 1.031741 0.975824 0.085 Uiso 1 1 calc R U . . .
H11B H 0.888747 1.037936 1.030542 0.085 Uiso 1 1 calc R U . . .
H11C H 0.756302 0.924483 1.068496 0.085 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
U1 U1 3.97423(17) 2_656 yes
U1 O1 1.777(3) . ?
U1 O2 1.789(2) . ?
U1 O3 2.304(2) . ?
U1 O4 2.381(2) 2_656 ?
U1 O4 2.404(2) . ?
U1 O5 2.401(2) . ?
U1 N1 2.463(3) . ?
O3 C1 1.356(4) . ?
O4 C9 1.411(4) . ?
O5 H5 0.854(9) . ?
O5 C10 1.444(4) . ?
O6 H6 0.8200 . ?
O6 C11 1.399(5) . ?
N1 C7 1.332(4) . ?
N1 C8 1.355(4) . ?
N2 H2 0.8600 . ?
N2 N3 1.369(4) . ?
N2 C7 1.335(4) . ?
N3 C8 1.305(4) . ?
C1 C2 1.403(5) . ?
C1 C6 1.397(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.370(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5A 0.9300 . ?
C5 C6 1.397(5) . ?
C6 C7 1.463(5) . ?
C8 C9 1.500(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 U1 92.37(8) . 2_656 ?
O1 U1 O2 176.88(10) . . ?
O1 U1 O3 91.39(10) . . ?
O1 U1 O4 93.41(10) . . ?
O1 U1 O4 90.52(10) . 2_656 ?
O1 U1 O5 89.74(10) . . ?
O1 U1 N1 89.72(11) . . ?
O2 U1 U1 89.56(8) . 2_656 ?
O2 U1 O3 87.26(10) . . ?
O2 U1 O4 89.56(10) . . ?
O2 U1 O4 89.72(10) . 2_656 ?
O2 U1 O5 87.23(10) . . ?
O2 U1 N1 92.38(10) . . ?
O3 U1 U1 166.84(6) . 2_656 ?
O3 U1 O4 133.48(8) . . ?
O3 U1 O4 158.55(8) . 2_656 ?
O3 U1 O5 77.61(8) . . ?
O3 U1 N1 68.24(8) . . ?
O4 U1 U1 34.02(5) 2_656 2_656 ?
O4 U1 U1 33.65(5) . 2_656 ?
O4 U1 O4 67.67(9) 2_656 . ?
O4 U1 O5 81.04(8) 2_656 . ?
O4 U1 N1 65.55(8) . . ?
O4 U1 N1 133.14(8) 2_656 . ?
O5 U1 U1 115.01(6) . 2_656 ?
O5 U1 O4 148.56(8) . . ?
O5 U1 N1 145.82(8) . . ?
N1 U1 U1 99.16(6) . 2_656 ?
C1 O3 U1 140.7(2) . . ?
U1 O4 U1 112.33(9) 2_656 . ?
C9 O4 U1 122.68(18) . 2_656 ?
C9 O4 U1 124.08(18) . . ?
U1 O5 H5 115.4(13) . . ?
C10 O5 U1 133.3(2) . . ?
C10 O5 H5 110.3(13) . . ?
C11 O6 H6 109.5 . . ?
C7 N1 U1 135.3(2) . . ?
C7 N1 C8 104.5(3) . . ?
C8 N1 U1 119.9(2) . . ?
N3 N2 H2 124.2 . . ?
C7 N2 H2 124.2 . . ?
C7 N2 N3 111.5(3) . . ?
C8 N3 N2 101.8(3) . . ?
O3 C1 C2 118.7(3) . . ?
O3 C1 C6 122.5(3) . . ?
C6 C1 C2 118.7(3) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5A 119.2 . . ?
C4 C5 C6 121.5(4) . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C7 119.4(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 121.1(3) . . ?
N1 C7 N2 107.6(3) . . ?
N1 C7 C6 126.2(3) . . ?
N2 C7 C6 126.3(3) . . ?
N1 C8 C9 118.5(3) . . ?
N3 C8 N1 114.6(3) . . ?
N3 C8 C9 126.9(3) . . ?
O4 C9 C8 109.2(3) . . ?
O4 C9 H9A 109.8 . . ?
O4 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 H11A 109.5 . . ?
O6 C11 H11B 109.5 . . ?
O6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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
O5 H5 O3 0.854(9) 1.732(10) 2.582(3) 173(2) 2_556 yes
O6 H6 O2 0.82 2.05 2.833(4) 160.1 2_666 yes
N2 H2 O6 0.86 1.89 2.732(4) 167.6 . yes
C9 H9B O5 0.97 2.53 3.037(4) 112.6 2_656 yes
C11 H11A O1 0.96 2.51 3.307(6) 140.0 1_565 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
U1 O3 C1 C2 -146.6(3) . . . . ?
U1 O3 C1 C6 36.6(5) . . . . ?
U1 O4 C9 C8 -172.0(2) 2_656 . . . ?
U1 O4 C9 C8 19.8(4) . . . . ?
U1 N1 C7 N2 174.2(2) . . . . ?
U1 N1 C7 C6 -4.2(5) . . . . ?
U1 N1 C8 N3 -175.2(2) . . . . ?
U1 N1 C8 C9 5.3(4) . . . . ?
O3 C1 C2 C3 -176.7(3) . . . . ?
O3 C1 C6 C5 176.4(3) . . . . ?
O3 C1 C6 C7 -6.0(5) . . . . ?
N1 C8 C9 O4 -15.2(5) . . . . ?
N2 N3 C8 N1 -0.1(4) . . . . ?
N2 N3 C8 C9 179.4(4) . . . . ?
N3 N2 C7 N1 -0.4(4) . . . . ?
N3 N2 C7 C6 178.0(3) . . . . ?
N3 C8 C9 O4 165.3(3) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C1 C6 C7 N1 -6.5(5) . . . . ?
C1 C6 C7 N2 175.4(3) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
C2 C1 C6 C7 177.1(3) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 C6 1.3(6) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C5 C6 C7 -177.9(3) . . . . ?
C5 C6 C7 N1 171.1(3) . . . . ?
C5 C6 C7 N2 -7.0(5) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
C7 N1 C8 N3 -0.2(4) . . . . ?
C7 N1 C8 C9 -179.7(3) . . . . ?
C7 N2 N3 C8 0.3(4) . . . . ?
C8 N1 C7 N2 0.3(4) . . . . ?
C8 N1 C7 C6 -178.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shi_3262_rola
_audit_block_doi                 10.5517/ccdc.csd.cc1mzfdf
_database_code_depnum_ccdc_archive 'CCDC 1518795'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.15001160/v1 2026
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2025-10-01 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H10 N6 O4 U), 4(C3 H7 N O)'
_chemical_formula_sum            'C36 H48 N16 O12 U2'
_chemical_formula_weight         1372.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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                   8.7756(4)
_cell_length_b                   12.5270(7)
_cell_length_c                   21.5024(10)
_cell_angle_alpha                101.918(4)
_cell_angle_beta                 98.113(4)
_cell_angle_gamma                93.752(4)
_cell_volume                     2278.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.9240
_cell_measurement_theta_min      2.0000
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    7.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15907
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.669
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  70
_diffrn_standards_number         20
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6339
_reflns_number_total             8050
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.910
_refine_diff_density_min         -2.201
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+1.9216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C9X = N3X-C9 = N3-C8X = N3X-C8
 1.5 with sigma of 0.01
 N3X-C7X = N3-C7
 1.48 with sigma of 0.01
 O3X-C7 = O3-C7X
 1.2 with sigma of 0.01
 N4-C11 \\sim N4-C11X \\sim N4-C12X \\sim N4-C12
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(C11X) = Uiso(C11) = Uiso(C12X) = Uiso(C12)
Uiso(C7X) = Uiso(C9X) = Uiso(N3) = Uiso(C8X) = Uiso(O3) = Uiso(C7) = Uiso(N3X)
= Uiso(C9) = Uiso(C8) = Uiso(O3X)
4. Others
 Fixed Sof: O3(0.5) O3X(0.5) N3(0.5) N3X(0.5) C7(0.5) H7(0.5) C8(0.5) H8A(0.5)
 H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C12(0.5) H12E(0.5) H12F(0.5) H12G(0.5) C7X(0.5) H7X(0.5)
 C8X(0.5) H8XA(0.5) H8XB(0.5) H8XC(0.5) C9X(0.5) H9XA(0.5) H9XB(0.5) H9XC(0.5)
 C11X(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C12X(0.5) H12H(0.5) H12I(0.5) H12J(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C12A(H12A,H12B), C9B(H9BA,H9BB), C12B(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 N2A(H2A), N6A(H6A), N2B(H2B), N5B(H5B), C1(H1), C4(H4), C7(H7), C10(H10),
 C2A(H2AA), C3A(H3A), C4A(H4A), C5A(H5A), C2B(H2BA), C3B(H3B), C4B(H4B),
 C5B(H5BA), C7X(H7X)
5.c Idealised Me refined as rotating group:
 C2(H2C,H2D,H2E), C3(H3C,H3D,H3E), C5(H5C,H5D,H5E), C6(H6B,H6C,H6D), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12E,H12F,H12G), C8X(H8XA,
 H8XB,H8XC), C9X(H9XA,H9XB,H9XC), C11X(H11D,H11E,H11F), C12X(H12H,H12I,H12J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1A U 0.30572(4) 0.57150(3) 0.00173(2) 0.01787(11) Uani 1 1 d . . . . .
U1B U 0.17832(3) 0.61224(2) 0.52348(2) 0.01479(10) Uani 1 1 d . . . . .
O1 O 0.2697(7) 0.8924(5) 0.3881(3) 0.0293(16) Uani 1 1 d . . . . .
O2 O 0.5431(8) 0.6670(6) 0.2612(3) 0.0407(19) Uani 1 1 d . . . . .
O3 O 0.2743(17) 1.0573(12) 0.9615(8) 0.0424(16) Uiso 0.5 1 d D . P A 2
O4 O 0.5590(8) 0.6295(7) 0.7342(4) 0.059(2) Uani 1 1 d . . . . .
O1A O 0.1912(6) 0.4445(5) -0.0133(3) 0.0253(15) Uani 1 1 d . . . . .
O2A O 0.4205(6) 0.6991(5) 0.0149(3) 0.0228(14) Uani 1 1 d . . . . .
O3A O 0.2071(7) 0.6328(5) 0.0914(3) 0.0272(16) Uani 1 1 d . . . . .
O4A O 0.4967(6) 0.4989(5) 0.0617(3) 0.0218(14) Uani 1 1 d . . . . .
O1B O 0.3136(7) 0.5129(5) 0.5308(3) 0.0229(14) Uani 1 1 d . . . . .
O2B O 0.0504(7) 0.7147(5) 0.5140(3) 0.0221(14) Uani 1 1 d . . . . .
O3B O 0.2649(7) 0.7006(5) 0.6242(3) 0.0217(14) Uani 1 1 d . . . . .
O4B O -0.0009(6) 0.5099(5) 0.5636(3) 0.0197(14) Uani 1 1 d . . . . .
O3X O 0.7647(16) -0.0152(13) 0.0314(8) 0.0424(16) Uiso 0.5 1 d D . P B 1
N1 N 0.0274(9) 0.9318(6) 0.4051(4) 0.0294(19) Uani 1 1 d . . . . .
N2 N 0.7262(9) 0.7069(6) 0.2035(4) 0.0288(19) Uani 1 1 d . . . . .
N3 N 0.565(3) 0.0361(13) 0.0870(17) 0.0424(16) Uiso 0.5 1 d D . P B 1
N4 N 0.7044(9) 0.6898(7) 0.6680(3) 0.033(2) Uani 1 1 d D . . . .
N1A N 0.0758(8) 0.6773(6) -0.0280(3) 0.0148(16) Uani 1 1 d . . . . .
N2A N -0.0890(9) 0.7994(7) -0.0152(4) 0.033(2) Uani 1 1 d . . . . .
H2A H -0.138065 0.853410 0.003097 0.039 Uiso 1 1 calc R U . . .
N3A N -0.1269(9) 0.7439(7) -0.0782(4) 0.032(2) Uani 1 1 d . . . . .
N4A N 0.2522(8) 0.5679(6) -0.1163(3) 0.0208(17) Uani 1 1 d . . . . .
N5A N 0.1770(8) 0.5974(6) -0.2143(3) 0.0259(19) Uani 1 1 d . . . . .
N6A N 0.3334(8) 0.5870(6) -0.2036(4) 0.0265(19) Uani 1 1 d . . . . .
H6A H 0.396566 0.591075 -0.231571 0.032 Uiso 1 1 calc R U . . .
N1B N 0.4008(8) 0.7600(5) 0.5249(3) 0.0173(16) Uani 1 1 d . . . . .
N2B N 0.5461(8) 0.9142(6) 0.5556(4) 0.0224(18) Uani 1 1 d . . . . .
H2B H 0.587202 0.978455 0.579001 0.027 Uiso 1 1 calc R U . . .
N3B N 0.5851(9) 0.8667(6) 0.4970(4) 0.0267(19) Uani 1 1 d . . . . .
N4B N 0.2343(8) 0.6092(5) 0.4127(3) 0.0161(16) Uani 1 1 d . . . . .
N5B N 0.3080(8) 0.6159(6) 0.3223(3) 0.0207(17) Uani 1 1 d . . . . .
H5B H 0.367385 0.629570 0.294560 0.025 Uiso 1 1 calc R U . . .
N6B N 0.1627(8) 0.5658(6) 0.3051(4) 0.0245(18) Uani 1 1 d . . . . .
N3X N 0.431(3) 0.9445(13) 0.9106(17) 0.0424(16) Uiso 0.5 1 d D . P A 2
C1 C 0.1440(10) 0.8704(8) 0.4051(5) 0.030(2) Uani 1 1 d . . . . .
H1 H 0.130730 0.803940 0.419307 0.036 Uiso 1 1 calc R U . . .
C2 C 0.0341(13) 1.0316(9) 0.3814(6) 0.053(3) Uani 1 1 d . . . . .
H2C H 0.132800 1.041761 0.365954 0.079 Uiso 1 1 calc R U . . .
H2D H 0.025431 1.094038 0.416228 0.079 Uiso 1 1 calc R U . . .
H2E H -0.051291 1.026713 0.345935 0.079 Uiso 1 1 calc R U . . .
C3 C -0.1157(11) 0.8982(10) 0.4272(5) 0.047(3) Uani 1 1 d . . . . .
H3C H -0.101085 0.833572 0.445602 0.070 Uiso 1 1 calc R U . . .
H3D H -0.200393 0.880282 0.390623 0.070 Uiso 1 1 calc R U . . .
H3E H -0.141052 0.958257 0.459963 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5832(11) 0.6867(8) 0.2127(5) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.503487 0.687535 0.178045 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7626(13) 0.7320(10) 0.1435(5) 0.049(3) Uani 1 1 d . . . . .
H5C H 0.667757 0.721520 0.111866 0.074 Uiso 1 1 calc R U . . .
H5D H 0.836937 0.683041 0.126618 0.074 Uiso 1 1 calc R U . . .
H5E H 0.807447 0.808262 0.151652 0.074 Uiso 1 1 calc R U . . .
C6 C 0.8546(12) 0.7066(10) 0.2540(6) 0.052(3) Uani 1 1 d . . . . .
H6B H 0.907360 0.780750 0.269276 0.078 Uiso 1 1 calc R U . . .
H6C H 0.927431 0.656398 0.237124 0.078 Uiso 1 1 calc R U . . .
H6D H 0.815507 0.682369 0.289876 0.078 Uiso 1 1 calc R U . . .
C7 C 0.648(2) -0.0444(17) 0.0493(12) 0.0424(16) Uiso 0.5 1 d D . P B 1
H7 H 0.609833 -0.119737 0.038890 0.051 Uiso 0.5 1 calc R U P B 1
C8 C 0.308(2) 0.8540(16) 0.9043(11) 0.0424(16) Uiso 0.5 1 d D . P A 2
H8A H 0.290354 0.809770 0.860220 0.064 Uiso 0.5 1 calc R U P A 2
H8B H 0.211892 0.884687 0.914173 0.064 Uiso 0.5 1 calc R U P A 2
H8C H 0.340004 0.807720 0.934463 0.064 Uiso 0.5 1 calc R U P A 2
C9 C 0.571(2) 0.9259(19) 0.8803(10) 0.0424(16) Uiso 0.5 1 d D . P A 2
H9A H 0.657994 0.976956 0.905521 0.064 Uiso 0.5 1 calc R U P A 2
H9B H 0.552260 0.938067 0.836376 0.064 Uiso 0.5 1 calc R U P A 2
H9C H 0.595992 0.850407 0.878923 0.064 Uiso 0.5 1 calc R U P A 2
C10 C 0.5895(12) 0.6319(9) 0.6797(5) 0.037(3) Uani 1 1 d . . . . .
H10 H 0.522572 0.587459 0.643786 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8377(19) 0.7397(17) 0.7166(9) 0.041(3) Uiso 0.5 1 d D . P C 1
H11A H 0.922525 0.692778 0.712962 0.061 Uiso 0.5 1 calc R U P C 1
H11B H 0.808783 0.747727 0.759552 0.061 Uiso 0.5 1 calc R U P C 1
H11C H 0.871095 0.811977 0.709682 0.061 Uiso 0.5 1 calc R U P C 1
C12 C 0.747(5) 0.695(3) 0.6055(8) 0.041(3) Uiso 0.5 1 d D . P C 1
H12E H 0.853638 0.677454 0.604770 0.061 Uiso 0.5 1 calc R U P C 1
H12F H 0.736750 0.768685 0.597847 0.061 Uiso 0.5 1 calc R U P C 1
H12G H 0.677575 0.641558 0.571753 0.061 Uiso 0.5 1 calc R U P C 1
C1A C 0.1767(10) 0.7330(8) 0.1191(5) 0.029(2) Uani 1 1 d . . . . .
C2A C 0.2189(10) 0.7750(9) 0.1849(5) 0.033(3) Uani 1 1 d . . . . .
H2AA H 0.269746 0.730380 0.210451 0.039 Uiso 1 1 calc R U . . .
C3A C 0.1904(12) 0.8780(9) 0.2146(5) 0.041(3) Uani 1 1 d . . . . .
H3A H 0.220507 0.903454 0.259781 0.050 Uiso 1 1 calc R U . . .
C4A C 0.1167(12) 0.9449(10) 0.1780(6) 0.047(3) Uani 1 1 d . . . . .
H4A H 0.098436 1.017081 0.197710 0.057 Uiso 1 1 calc R U . . .
C5A C 0.0710(11) 0.9058(9) 0.1134(5) 0.036(3) Uani 1 1 d . . . . .
H5A H 0.018495 0.950994 0.088780 0.043 Uiso 1 1 calc R U . . .
C6A C 0.0995(10) 0.8014(8) 0.0827(5) 0.025(2) Uani 1 1 d . . . . .
C7A C 0.0344(10) 0.7600(7) 0.0151(4) 0.022(2) Uani 1 1 d . . . . .
C8A C -0.0271(9) 0.6701(8) -0.0834(4) 0.024(2) Uani 1 1 d . . . . .
C9A C -0.0250(10) 0.5890(8) -0.1438(4) 0.026(2) Uani 1 1 d . . . . .
H9AA H -0.093763 0.609234 -0.179268 0.031 Uiso 1 1 calc R U . . .
H9AB H -0.065870 0.515958 -0.139166 0.031 Uiso 1 1 calc R U . . .
C10A C 0.1330(9) 0.5827(7) -0.1605(4) 0.0179(19) Uani 1 1 d . . . . .
C11A C 0.3740(10) 0.5704(7) -0.1460(4) 0.0169(19) Uani 1 1 d . . . . .
C12A C 0.4695(10) 0.4450(7) 0.1114(4) 0.021(2) Uani 1 1 d . . . . .
H12A H 0.408941 0.373071 0.093066 0.025 Uiso 1 1 calc R U . . .
H12B H 0.410922 0.489765 0.141514 0.025 Uiso 1 1 calc R U . . .
C1B C 0.2970(9) 0.8021(8) 0.6573(4) 0.020(2) Uani 1 1 d . . . . .
C2B C 0.2496(10) 0.8331(8) 0.7163(4) 0.025(2) Uani 1 1 d . . . . .
H2BA H 0.194489 0.780307 0.732868 0.030 Uiso 1 1 calc R U . . .
C3B C 0.2809(11) 0.9396(8) 0.7518(5) 0.034(3) Uani 1 1 d . . . . .
H3B H 0.244404 0.960187 0.791655 0.040 Uiso 1 1 calc R U . . .
C4B C 0.3656(12) 1.0162(8) 0.7290(5) 0.038(3) Uani 1 1 d . . . . .
H4B H 0.389672 1.088893 0.754026 0.045 Uiso 1 1 calc R U . . .
C5B C 0.4144(11) 0.9880(7) 0.6711(4) 0.025(2) Uani 1 1 d . . . . .
H5BA H 0.472879 1.040969 0.655842 0.030 Uiso 1 1 calc R U . . .
C6B C 0.3786(10) 0.8803(7) 0.6334(4) 0.021(2) Uani 1 1 d . . . . .
C7B C 0.4375(9) 0.8501(7) 0.5727(4) 0.019(2) Uani 1 1 d . . . . .
C8B C 0.4944(9) 0.7748(7) 0.4805(4) 0.018(2) Uani 1 1 d . . . . .
C9B C 0.5043(10) 0.6927(7) 0.4210(4) 0.022(2) Uani 1 1 d . . . . .
H9BA H 0.565911 0.634286 0.432575 0.027 Uiso 1 1 calc R U . . .
H9BB H 0.559812 0.728757 0.392643 0.027 Uiso 1 1 calc R U . . .
C10B C 0.3503(10) 0.6415(7) 0.3843(4) 0.017(2) Uani 1 1 d . . . . .
C11B C 0.1213(9) 0.5643(6) 0.3620(4) 0.0136(18) Uani 1 1 d . . . . .
C12B C 0.0287(9) 0.4813(8) 0.6242(4) 0.024(2) Uani 1 1 d . . . . .
H12C H 0.071737 0.546783 0.657996 0.028 Uiso 1 1 calc R U . . .
H12D H 0.104333 0.425965 0.623174 0.028 Uiso 1 1 calc R U . . .
C7X C 0.394(2) 1.0525(16) 0.9394(12) 0.0424(16) Uiso 0.5 1 d D . P A 2
H7X H 0.460730 1.116385 0.940969 0.051 Uiso 0.5 1 calc R U P A 2
C8X C 0.609(2) 0.1547(14) 0.0947(11) 0.0424(16) Uiso 0.5 1 d D . P B 1
H8XA H 0.667646 0.166111 0.060681 0.064 Uiso 0.5 1 calc R U P B 1
H8XB H 0.672747 0.183401 0.136823 0.064 Uiso 0.5 1 calc R U P B 1
H8XC H 0.515356 0.193268 0.091612 0.064 Uiso 0.5 1 calc R U P B 1
C9X C 0.417(2) -0.0019(18) 0.1052(11) 0.0424(16) Uiso 0.5 1 d D . P B 1
H9XA H 0.423334 0.017746 0.152120 0.064 Uiso 0.5 1 calc R U P B 1
H9XB H 0.396880 -0.081668 0.090346 0.064 Uiso 0.5 1 calc R U P B 1
H9XC H 0.332059 0.033176 0.085171 0.064 Uiso 0.5 1 calc R U P B 1
C11X C 0.777(2) 0.7777(14) 0.7217(8) 0.041(3) Uiso 0.5 1 d D . P C 2
H11D H 0.866408 0.814742 0.709463 0.061 Uiso 0.5 1 calc R U P C 2
H11E H 0.811456 0.746724 0.759032 0.061 Uiso 0.5 1 calc R U P C 2
H11F H 0.702379 0.830495 0.732733 0.061 Uiso 0.5 1 calc R U P C 2
C12X C 0.724(5) 0.681(3) 0.6009(8) 0.041(3) Uiso 0.5 1 d D . P C 2
H12H H 0.813888 0.641465 0.592512 0.061 Uiso 0.5 1 calc R U P C 2
H12I H 0.738632 0.754404 0.592396 0.061 Uiso 0.5 1 calc R U P C 2
H12J H 0.630956 0.640757 0.572838 0.061 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1A U1A 3.9569(7) 2_665 yes
U1B U1B 3.9378(6) 2_566 yes
U1A O1A 1.770(6) . ?
U1A O2A 1.781(6) . ?
U1A O3A 2.237(6) . ?
U1A O4A 2.453(5) 2_665 ?
U1A O4A 2.317(5) . ?
U1A N1A 2.563(6) . ?
U1A N4A 2.506(7) . ?
U1B O1B 1.790(6) . ?
U1B O2B 1.783(5) . ?
U1B O3B 2.220(6) . ?
U1B O4B 2.440(6) 2_566 ?
U1B O4B 2.333(6) . ?
U1B N1B 2.593(7) . ?
U1B N4B 2.493(7) . ?
O1 C1 1.241(10) . ?
O2 C4 1.212(11) . ?
O3 C7X 1.217(10) . ?
O4 C10 1.244(11) . ?
O3A C1A 1.334(11) . ?
O4A C12A 1.416(9) . ?
O3B C1B 1.313(10) . ?
O4B C12B 1.414(9) . ?
O3X C7 1.206(10) . ?
N1 C1 1.320(11) . ?
N1 C2 1.445(12) . ?
N1 C3 1.470(11) . ?
N2 C4 1.315(11) . ?
N2 C5 1.462(11) . ?
N2 C6 1.452(12) . ?
N3 C7 1.459(10) . ?
N3 C8X 1.480(10) . ?
N3 C9X 1.487(10) . ?
N4 C10 1.287(12) . ?
N4 C11 1.463(11) . ?
N4 C12 1.456(11) . ?
N4 C11X 1.458(11) . ?
N4 C12X 1.457(10) . ?
N1A C7A 1.346(11) . ?
N1A C8A 1.373(11) . ?
N2A H2A 0.8800 . ?
N2A N3A 1.372(10) . ?
N2A C7A 1.358(11) . ?
N3A C8A 1.314(11) . ?
N4A C10A 1.360(10) . ?
N4A C11A 1.321(10) . ?
N5A N6A 1.379(9) . ?
N5A C10A 1.314(10) . ?
N6A H6A 0.8800 . ?
N6A C11A 1.303(10) . ?
N1B C7B 1.347(11) . ?
N1B C8B 1.376(10) . ?
N2B H2B 0.8800 . ?
N2B N3B 1.378(10) . ?
N2B C7B 1.345(10) . ?
N3B C8B 1.311(11) . ?
N4B C10B 1.339(10) . ?
N4B C11B 1.362(10) . ?
N5B H5B 0.8800 . ?
N5B N6B 1.350(10) . ?
N5B C10B 1.300(10) . ?
N6B C11B 1.329(10) . ?
N3X C8 1.485(10) . ?
N3X C9 1.482(10) . ?
N3X C7X 1.443(10) . ?
C1 H1 0.9500 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C4 H4 0.9500 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C12 H12G 0.9800 . ?
C1A C2A 1.392(13) . ?
C1A C6A 1.417(13) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.372(14) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.394(15) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.365(14) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.394(13) . ?
C6A C7A 1.458(12) . ?
C8A C9A 1.478(12) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.484(11) . ?
C11A C12A 1.511(11) 2_665 ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C1B C2B 1.379(12) . ?
C1B C6B 1.398(12) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.382(13) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.384(13) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.360(13) . ?
C5B H5BA 0.9500 . ?
C5B C6B 1.413(12) . ?
C6B C7B 1.459(12) . ?
C8B C9B 1.485(12) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.495(12) . ?
C11B C12B 1.493(11) 2_566 ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C7X H7X 0.9500 . ?
C8X H8XA 0.9800 . ?
C8X H8XB 0.9800 . ?
C8X H8XC 0.9800 . ?
C9X H9XA 0.9800 . ?
C9X H9XB 0.9800 . ?
C9X H9XC 0.9800 . ?
C11X H11D 0.9800 . ?
C11X H11E 0.9800 . ?
C11X H11F 0.9800 . ?
C12X H12H 0.9800 . ?
C12X H12I 0.9800 . ?
C12X H12J 0.9800 . ?

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
O1A U1A U1A 92.60(18) . 2_665 ?
O1A U1A O2A 178.7(3) . . ?
O1A U1A O3A 91.4(3) . . ?
O1A U1A O4A 88.8(2) . . ?
O1A U1A O4A 95.3(2) . 2_665 ?
O1A U1A N1A 93.8(2) . . ?
O1A U1A N4A 88.8(3) . . ?
O2A U1A U1A 87.44(18) . 2_665 ?
O2A U1A O3A 89.7(3) . . ?
O2A U1A O4A 91.9(2) . . ?
O2A U1A O4A 84.1(2) . 2_665 ?
O2A U1A N1A 85.8(2) . . ?
O2A U1A N4A 89.9(3) . . ?
O3A U1A U1A 124.03(15) . 2_665 ?
O3A U1A O4A 156.1(2) . 2_665 ?
O3A U1A O4A 89.3(2) . . ?
O3A U1A N1A 72.2(2) . . ?
O3A U1A N4A 139.5(2) . . ?
O4A U1A U1A 32.86(13) 2_665 2_665 ?
O4A U1A U1A 35.05(13) . 2_665 ?
O4A U1A O4A 67.9(2) . 2_665 ?
O4A U1A N1A 129.99(19) 2_665 . ?
O4A U1A N1A 161.4(2) . . ?
O4A U1A N4A 63.7(2) 2_665 . ?
O4A U1A N4A 131.1(2) . . ?
N1A U1A U1A 162.41(14) . 2_665 ?
N4A U1A U1A 96.36(15) . 2_665 ?
N4A U1A N1A 67.4(2) . . ?
O1B U1B U1B 92.76(19) . 2_566 ?
O1B U1B O3B 90.3(2) . . ?
O1B U1B O4B 90.1(2) . . ?
O1B U1B O4B 94.3(2) . 2_566 ?
O1B U1B N1B 90.8(2) . . ?
O1B U1B N4B 89.0(2) . . ?
O2B U1B U1B 89.45(19) . 2_566 ?
O2B U1B O1B 177.0(3) . . ?
O2B U1B O3B 90.2(2) . . ?
O2B U1B O4B 92.9(2) . . ?
O2B U1B O4B 86.4(2) . 2_566 ?
O2B U1B N1B 86.5(2) . . ?
O2B U1B N4B 88.6(2) . . ?
O3B U1B U1B 122.98(15) . 2_566 ?
O3B U1B O4B 87.8(2) . . ?
O3B U1B O4B 156.2(2) . 2_566 ?
O3B U1B N1B 70.4(2) . . ?
O3B U1B N4B 139.3(2) . . ?
O4B U1B U1B 35.30(14) . 2_566 ?
O4B U1B U1B 33.53(13) 2_566 2_566 ?
O4B U1B O4B 68.8(2) . 2_566 ?
O4B U1B N1B 158.2(2) . . ?
O4B U1B N1B 132.7(2) 2_566 . ?
O4B U1B N4B 64.3(2) 2_566 . ?
O4B U1B N4B 132.9(2) . . ?
N1B U1B U1B 166.08(16) . 2_566 ?
N4B U1B U1B 97.71(16) . 2_566 ?
N4B U1B N1B 68.9(2) . . ?
C1A O3A U1A 131.5(6) . . ?
U1A O4A U1A 112.1(2) . 2_665 ?
C12A O4A U1A 115.9(4) . 2_665 ?
C12A O4A U1A 123.8(5) . . ?
C1B O3B U1B 138.5(5) . . ?
U1B O4B U1B 111.2(2) . 2_566 ?
C12B O4B U1B 123.6(5) . . ?
C12B O4B U1B 119.1(5) . 2_566 ?
C1 N1 C2 121.2(8) . . ?
C1 N1 C3 120.7(8) . . ?
C2 N1 C3 118.0(8) . . ?
C4 N2 C5 122.2(9) . . ?
C4 N2 C6 120.2(9) . . ?
C6 N2 C5 117.6(8) . . ?
C7 N3 C8X 120.2(17) . . ?
C7 N3 C9X 118.5(15) . . ?
C8X N3 C9X 120.0(17) . . ?
C10 N4 C11 123.6(12) . . ?
C10 N4 C12 127.6(17) . . ?
C10 N4 C11X 114.9(11) . . ?
C10 N4 C12X 117.7(16) . . ?
C12 N4 C11 107.0(18) . . ?
C12X N4 C11X 125.4(18) . . ?
C7A N1A U1A 121.4(5) . . ?
C7A N1A C8A 105.1(7) . . ?
C8A N1A U1A 133.5(6) . . ?
N3A N2A H2A 124.5 . . ?
C7A N2A H2A 124.5 . . ?
C7A N2A N3A 111.1(8) . . ?
C8A N3A N2A 103.1(8) . . ?
C10A N4A U1A 138.4(6) . . ?
C11A N4A U1A 116.4(5) . . ?
C11A N4A C10A 104.1(7) . . ?
C10A N5A N6A 102.7(7) . . ?
N5A N6A H6A 125.0 . . ?
C11A N6A N5A 110.0(7) . . ?
C11A N6A H6A 125.0 . . ?
C7B N1B U1B 122.6(5) . . ?
C7B N1B C8B 104.5(7) . . ?
C8B N1B U1B 132.7(5) . . ?
N3B N2B H2B 124.2 . . ?
C7B N2B H2B 124.2 . . ?
C7B N2B N3B 111.6(7) . . ?
C8B N3B N2B 102.3(7) . . ?
C10B N4B U1B 138.6(6) . . ?
C10B N4B C11B 103.3(7) . . ?
C11B N4B U1B 118.1(5) . . ?
N6B N5B H5B 123.8 . . ?
C10B N5B H5B 123.8 . . ?
C10B N5B N6B 112.4(7) . . ?
C11B N6B N5B 101.7(7) . . ?
C9 N3X C8 121.1(17) . . ?
C7X N3X C8 115.7(17) . . ?
C7X N3X C9 122.6(16) . . ?
O1 C1 N1 125.4(9) . . ?
O1 C1 H1 117.3 . . ?
N1 C1 H1 117.3 . . ?
N1 C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
N1 C3 H3C 109.5 . . ?
N1 C3 H3D 109.5 . . ?
N1 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
O2 C4 N2 126.4(10) . . ?
O2 C4 H4 116.8 . . ?
N2 C4 H4 116.8 . . ?
N2 C5 H5C 109.5 . . ?
N2 C5 H5D 109.5 . . ?
N2 C5 H5E 109.5 . . ?
H5C C5 H5D 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
N2 C6 H6D 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H6B C6 H6D 109.5 . . ?
H6C C6 H6D 109.5 . . ?
O3X C7 N3 120.0(19) . . ?
O3X C7 H7 120.0 . . ?
N3 C7 H7 120.0 . . ?
N3X C8 H8A 109.5 . . ?
N3X C8 H8B 109.5 . . ?
N3X C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3X C9 H9A 109.5 . . ?
N3X C9 H9B 109.5 . . ?
N3X C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 N4 125.3(11) . . ?
O4 C10 H10 117.4 . . ?
N4 C10 H10 117.4 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12E 109.5 . . ?
N4 C12 H12F 109.5 . . ?
N4 C12 H12G 109.5 . . ?
H12E C12 H12F 109.5 . . ?
H12E C12 H12G 109.5 . . ?
H12F C12 H12G 109.5 . . ?
O3A C1A C2A 121.6(9) . . ?
O3A C1A C6A 121.5(9) . . ?
C2A C1A C6A 116.9(9) . . ?
C1A C2A H2AA 118.5 . . ?
C3A C2A C1A 122.9(10) . . ?
C3A C2A H2AA 118.5 . . ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.4(10) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A C3A 119.4(10) . . ?
C5A C4A H4A 120.3 . . ?
C4A C5A H5A 119.1 . . ?
C4A C5A C6A 121.7(10) . . ?
C6A C5A H5A 119.1 . . ?
C1A C6A C7A 120.9(8) . . ?
C5A C6A C1A 119.6(9) . . ?
C5A C6A C7A 119.1(9) . . ?
N1A C7A N2A 107.2(8) . . ?
N1A C7A C6A 129.2(8) . . ?
N2A C7A C6A 123.6(8) . . ?
N1A C8A C9A 123.7(8) . . ?
N3A C8A N1A 113.6(8) . . ?
N3A C8A C9A 122.7(8) . . ?
C8A C9A H9AA 109.2 . . ?
C8A C9A H9AB 109.2 . . ?
C8A C9A C10A 112.0(8) . . ?
H9AA C9A H9AB 107.9 . . ?
C10A C9A H9AA 109.2 . . ?
C10A C9A H9AB 109.2 . . ?
N4A C10A C9A 120.2(8) . . ?
N5A C10A N4A 113.0(8) . . ?
N5A C10A C9A 126.6(8) . . ?
N4A C11A C12A 119.4(7) . 2_665 ?
N6A C11A N4A 110.1(7) . . ?
N6A C11A C12A 130.5(8) . 2_665 ?
O4A C12A C11A 106.8(7) . 2_665 ?
O4A C12A H12A 110.4 . . ?
O4A C12A H12B 110.4 . . ?
C11A C12A H12A 110.4 2_665 . ?
C11A C12A H12B 110.4 2_665 . ?
H12A C12A H12B 108.6 . . ?
O3B C1B C2B 120.1(8) . . ?
O3B C1B C6B 121.0(8) . . ?
C2B C1B C6B 118.9(9) . . ?
C1B C2B H2BA 119.4 . . ?
C1B C2B C3B 121.1(9) . . ?
C3B C2B H2BA 119.4 . . ?
C2B C3B H3B 120.1 . . ?
C2B C3B C4B 119.9(10) . . ?
C4B C3B H3B 120.1 . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B C3B 120.3(10) . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B H5BA 119.9 . . ?
C4B C5B C6B 120.2(9) . . ?
C6B C5B H5BA 119.9 . . ?
C1B C6B C5B 119.4(9) . . ?
C1B C6B C7B 120.9(8) . . ?
C5B C6B C7B 119.6(8) . . ?
N1B C7B C6B 130.1(8) . . ?
N2B C7B N1B 107.4(7) . . ?
N2B C7B C6B 122.5(8) . . ?
N1B C8B C9B 124.7(8) . . ?
N3B C8B N1B 114.2(8) . . ?
N3B C8B C9B 121.0(8) . . ?
C8B C9B H9BA 108.8 . . ?
C8B C9B H9BB 108.8 . . ?
C8B C9B C10B 113.7(7) . . ?
H9BA C9B H9BB 107.7 . . ?
C10B C9B H9BA 108.8 . . ?
C10B C9B H9BB 108.8 . . ?
N4B C10B C9B 123.1(8) . . ?
N5B C10B N4B 109.0(8) . . ?
N5B C10B C9B 127.8(7) . . ?
N4B C11B C12B 118.3(7) . 2_566 ?
N6B C11B N4B 113.6(7) . . ?
N6B C11B C12B 128.1(8) . 2_566 ?
O4B C12B C11B 107.5(7) . 2_566 ?
O4B C12B H12C 110.2 . . ?
O4B C12B H12D 110.2 . . ?
C11B C12B H12C 110.2 2_566 . ?
C11B C12B H12D 110.2 2_566 . ?
H12C C12B H12D 108.5 . . ?
O3 C7X N3X 116.4(18) . . ?
O3 C7X H7X 121.8 . . ?
N3X C7X H7X 121.8 . . ?
N3 C8X H8XA 109.5 . . ?
N3 C8X H8XB 109.5 . . ?
N3 C8X H8XC 109.5 . . ?
H8XA C8X H8XB 109.5 . . ?
H8XA C8X H8XC 109.5 . . ?
H8XB C8X H8XC 109.5 . . ?
N3 C9X H9XA 109.5 . . ?
N3 C9X H9XB 109.5 . . ?
N3 C9X H9XC 109.5 . . ?
H9XA C9X H9XB 109.5 . . ?
H9XA C9X H9XC 109.5 . . ?
H9XB C9X H9XC 109.5 . . ?
N4 C11X H11D 109.5 . . ?
N4 C11X H11E 109.5 . . ?
N4 C11X H11F 109.5 . . ?
H11D C11X H11E 109.5 . . ?
H11D C11X H11F 109.5 . . ?
H11E C11X H11F 109.5 . . ?
N4 C12X H12H 109.5 . . ?
N4 C12X H12I 109.5 . . ?
N4 C12X H12J 109.5 . . ?
H12H C12X H12I 109.5 . . ?
H12H C12X H12J 109.5 . . ?
H12I C12X H12J 109.5 . . ?

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
N2A H2A O3 0.88 1.83 2.694(16) 167.7 2_576 yes
N2A H2A O3X 0.88 1.93 2.799(17) 169.6 1_465 yes
N6A H6A O4 0.88 1.78 2.626(10) 161.3 1_554 yes
N2B H2B O1 0.88 1.93 2.770(10) 160.4 2_676 yes
N5B H5B O2 0.88 1.86 2.708(9) 160.4 . yes
C1 H1 N4B 0.95 2.64 3.447(12) 142.8 . yes
C3 H3C O2B 0.98 2.60 3.513(12) 155.0 . yes
C5 H5D O1A 0.98 2.59 3.283(12) 127.4 2_665 yes
C7 H7 O2A 0.95 2.64 3.55(2) 161.5 1_545 yes
C8 H8C O2A 0.98 2.47 3.45(2) 177.1 1_556 yes
C12 H12E O4B 0.98 2.59 3.39(4) 138.1 1_655 yes
C12 H12G O1B 0.98 2.63 3.44(3) 140.7 2_666 yes
C9A H9AB O3A 0.99 2.63 3.572(11) 159.3 2_565 yes
C9B H9BA O1B 0.99 2.40 3.382(10) 171.8 2_666 yes
C12B H12C N5A 0.99 2.70 3.501(12) 138.5 1_556 yes
C7X H7X O2A 0.95 2.41 3.30(2) 155.7 2_676 yes
C8X H8XA O2A 0.98 2.65 3.26(2) 120.5 2_665 yes
C9X H9XC O3X 0.98 2.49 3.19(3) 128.5 2_655 yes
C12X H12H O4B 0.98 2.44 3.41(4) 168.0 1_655 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
U1A O3A C1A C2A -134.1(8) . . . . ?
U1A O3A C1A C6A 46.1(12) . . . . ?
U1A O4A C12A C11A 44.7(8) 2_665 . . 2_665 ?
U1A O4A C12A C11A -169.6(5) . . . 2_665 ?
U1A N1A C7A N2A 179.4(5) . . . . ?
U1A N1A C7A C6A -2.9(12) . . . . ?
U1A N1A C8A N3A -178.1(6) . . . . ?
U1A N1A C8A C9A 0.7(13) . . . . ?
U1A N4A C10A N5A 164.5(6) . . . . ?
U1A N4A C10A C9A -11.3(14) . . . . ?
U1A N4A C11A N6A -169.1(6) . . . . ?
U1A N4A C11A C12A 10.7(10) . . . 2_665 ?
U1B O3B C1B C2B 135.5(8) . . . . ?
U1B O3B C1B C6B -44.2(12) . . . . ?
U1B O4B C12B C11B -40.7(8) 2_566 . . 2_566 ?
U1B O4B C12B C11B 169.2(5) . . . 2_566 ?
U1B N1B C7B N2B -174.0(5) . . . . ?
U1B N1B C7B C6B 6.4(12) . . . . ?
U1B N1B C8B N3B 173.8(5) . . . . ?
U1B N1B C8B C9B -10.6(12) . . . . ?
U1B N4B C10B N5B 180.0(6) . . . . ?
U1B N4B C10B C9B 3.0(13) . . . . ?
U1B N4B C11B N6B -179.5(5) . . . . ?
U1B N4B C11B C12B -0.5(9) . . . 2_566 ?
O3A C1A C2A C3A 179.4(9) . . . . ?
O3A C1A C6A C5A -179.5(8) . . . . ?
O3A C1A C6A C7A 7.2(13) . . . . ?
O3B C1B C2B C3B -179.5(8) . . . . ?
O3B C1B C6B C5B -178.4(8) . . . . ?
O3B C1B C6B C7B -3.3(12) . . . . ?
N1A C8A C9A C10A -46.8(12) . . . . ?
N2A N3A C8A N1A -1.9(10) . . . . ?
N2A N3A C8A C9A 179.2(8) . . . . ?
N3A N2A C7A N1A -0.9(10) . . . . ?
N3A N2A C7A C6A -178.8(8) . . . . ?
N3A C8A C9A C10A 132.0(9) . . . . ?
N5A N6A C11A N4A 0.5(10) . . . . ?
N5A N6A C11A C12A -179.4(8) . . . 2_665 ?
N6A N5A C10A N4A 2.2(10) . . . . ?
N6A N5A C10A C9A 177.6(8) . . . . ?
N1B C8B C9B C10B 45.5(11) . . . . ?
N2B N3B C8B N1B -0.4(9) . . . . ?
N2B N3B C8B C9B -176.2(7) . . . . ?
N3B N2B C7B N1B -1.1(10) . . . . ?
N3B N2B C7B C6B 178.5(7) . . . . ?
N3B C8B C9B C10B -139.1(8) . . . . ?
N5B N6B C11B N4B -0.9(9) . . . . ?
N5B N6B C11B C12B -179.7(8) . . . 2_566 ?
N6B N5B C10B N4B 0.2(10) . . . . ?
N6B N5B C10B C9B 177.0(8) . . . . ?
C2 N1 C1 O1 3.0(16) . . . . ?
C3 N1 C1 O1 -179.2(10) . . . . ?
C5 N2 C4 O2 -178.7(10) . . . . ?
C6 N2 C4 O2 0.3(16) . . . . ?
C8 N3X C7X O3 7(4) . . . . ?
C9 N3X C7X O3 179(3) . . . . ?
C11 N4 C10 O4 16.2(19) . . . . ?
C12 N4 C10 O4 179(2) . . . . ?
C1A C2A C3A C4A -0.4(16) . . . . ?
C1A C6A C7A N1A -25.2(14) . . . . ?
C1A C6A C7A N2A 152.1(9) . . . . ?
C2A C1A C6A C5A 0.7(13) . . . . ?
C2A C1A C6A C7A -172.6(8) . . . . ?
C2A C3A C4A C5A 1.5(16) . . . . ?
C3A C4A C5A C6A -1.6(16) . . . . ?
C4A C5A C6A C1A 0.5(15) . . . . ?
C4A C5A C6A C7A 173.9(9) . . . . ?
C5A C6A C7A N1A 161.4(9) . . . . ?
C5A C6A C7A N2A -21.2(14) . . . . ?
C6A C1A C2A C3A -0.7(14) . . . . ?
C7A N1A C8A N3A 1.4(10) . . . . ?
C7A N1A C8A C9A -179.7(8) . . . . ?
C7A N2A N3A C8A 1.7(10) . . . . ?
C8A N1A C7A N2A -0.2(9) . . . . ?
C8A N1A C7A C6A 177.4(9) . . . . ?
C8A C9A C10A N4A 51.8(11) . . . . ?
C8A C9A C10A N5A -123.4(10) . . . . ?
C10A N4A C11A N6A 0.9(10) . . . . ?
C10A N4A C11A C12A -179.3(8) . . . 2_665 ?
C10A N5A N6A C11A -1.6(10) . . . . ?
C11A N4A C10A N5A -2.0(10) . . . . ?
C11A N4A C10A C9A -177.7(8) . . . . ?
C1B C2B C3B C4B -2.1(15) . . . . ?
C1B C6B C7B N1B 16.0(14) . . . . ?
C1B C6B C7B N2B -163.6(8) . . . . ?
C2B C1B C6B C5B 1.9(13) . . . . ?
C2B C1B C6B C7B 177.0(8) . . . . ?
C2B C3B C4B C5B 1.9(15) . . . . ?
C3B C4B C5B C6B 0.3(15) . . . . ?
C4B C5B C6B C1B -2.1(14) . . . . ?
C4B C5B C6B C7B -177.4(9) . . . . ?
C5B C6B C7B N1B -168.8(9) . . . . ?
C5B C6B C7B N2B 11.6(13) . . . . ?
C6B C1B C2B C3B 0.3(14) . . . . ?
C7B N1B C8B N3B -0.2(10) . . . . ?
C7B N1B C8B C9B 175.4(8) . . . . ?
C7B N2B N3B C8B 0.9(9) . . . . ?
C8B N1B C7B N2B 0.8(9) . . . . ?
C8B N1B C7B C6B -178.8(8) . . . . ?
C8B C9B C10B N4B -42.4(11) . . . . ?
C8B C9B C10B N5B 141.3(9) . . . . ?
C10B N4B C11B N6B 1.0(9) . . . . ?
C10B N4B C11B C12B 180.0(7) . . . 2_566 ?
C10B N5B N6B C11B 0.4(9) . . . . ?
C11B N4B C10B N5B -0.7(9) . . . . ?
C11B N4B C10B C9B -177.7(7) . . . . ?
C8X N3 C7 O3X 10(4) . . . . ?
C9X N3 C7 O3X 177(3) . . . . ?
C11X N4 C10 O4 -16.1(17) . . . . ?
C12X N4 C10 O4 179(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
