# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2266725'
loop_
_audit_author_name
_audit_author_address
'Pierre Thuery'
;CEA Saclay
France
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H64 N6 O44 U5'
_chemical_formula_iupac          ?
_chemical_formula_weight         2811.36

_chemical_melting_point          ?

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   27.1130(9)
_cell_length_b                   27.1130(9)
_cell_length_c                   10.1061(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7429.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9727
_cell_measurement_theta_min      2.2781
_cell_measurement_theta_max      33.1323
_cell_measurement_temperature    100(2)

_exptl_crystal_description       irregular
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.079
_exptl_crystal_density_diffrn    2.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5208

_exptl_absorpt_coefficient_mu    10.974
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.41

_diffrn_reflns_number            107845
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
The H atoms of the water molecule have been found and were
refined with restraints on the bond lengths and angle. The
H atoms of the ammonium cations were found, displaced to the
proper distance (HIMP), then treated as riding atoms since
they were somewhat unstable upon refinement.
;

_reflns_number_total             7056
_reflns_number_gt                6412
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0589
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_number_reflns         7056
_refine_ls_number_parameters     544
_refine_ls_number_restraints     9
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+37.5508P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.460
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.000000 0.500000 1.000000 0.01572(7) Uani d . P S 1 . .
U U2 0.14079(2) 0.29801(2) 0.50415(2) 0.01244(5) Uani d . . . 1 . .
U U3 0.24274(2) 0.63301(2) 0.77058(2) 0.01509(5) Uani d . . . 1 . .
O O1 -0.02797(13) 0.55215(13) 0.9250(4) 0.0214(8) Uani d . . . 1 . .
O O2 0.20654(13) 0.30378(14) 0.5054(3) 0.0209(8) Uani d . . . 1 . .
O O3 0.07596(13) 0.29063(13) 0.5045(3) 0.0179(7) Uani d . . . 1 . .
O O4 0.21374(13) 0.69216(13) 0.7780(4) 0.0221(8) Uani d . . . 1 . .
O O5 0.27325(14) 0.57516(14) 0.7640(4) 0.0243(8) Uani d . . . 1 . .
O O6 0.07729(13) 0.52655(13) 0.9307(4) 0.0201(8) Uani d . . . 1 . .
O O7 0.13329(13) 0.49183(13) 1.0654(4) 0.0211(8) Uani d . . . 1 . .
O O8 0.43346(16) 0.53931(16) -0.3480(4) 0.0339(10) Uani d . . . 1 . .
O O9 0.47550(17) 0.47972(17) -0.2571(4) 0.0394(11) Uani d . . . 1 . .
O O10 0.13491(13) 0.29809(12) 0.7467(3) 0.0162(7) Uani d . . . 1 . .
O O11 0.13294(13) 0.37017(12) 0.6484(3) 0.0169(7) Uani d . . . 1 . .
O O12 0.12992(13) 0.37208(12) 1.3643(3) 0.0169(7) Uani d . . . 1 . .
O O13 0.14227(13) 0.30169(12) 1.2630(3) 0.0180(7) Uani d . . . 1 . .
O O14 0.21753(14) 0.35334(17) 1.1071(4) 0.0315(10) Uani d . . . 1 . .
O O15 0.21624(13) 0.34695(14) 0.8915(3) 0.0189(8) Uani d . . . 1 . .
O O16 0.24567(14) 0.62437(15) 1.0115(3) 0.0248(8) Uani d . . . 1 . .
O O17 0.17850(13) 0.59880(14) 0.9133(3) 0.0219(8) Uani d . . . 1 . .
O O18 0.17742(13) 0.60060(13) 1.6266(3) 0.0202(8) Uani d . . . 1 . .
O O19 0.24266(13) 0.63199(14) 1.5290(3) 0.0215(8) Uani d . . . 1 . .
O O20 0.17674(15) 0.68771(14) 1.1644(4) 0.0261(9) Uani d . . . 1 . .
O O21 0.16786(14) 0.68387(13) 1.3791(3) 0.0224(8) Uani d . . . 1 . .
O O22 0.09932(16) 0.47668(15) 1.3351(4) 0.0278(9) Uani d . . D 1 . .
H H22A 0.107(3) 0.486(3) 1.259(3) 0.042000 Uiso d U . D 1 . .
H H22B 0.100(3) 0.4460(5) 1.343(7) 0.042000 Uiso d U . D 1 . .
N N1 0.20104(15) 0.45817(15) 0.6246(4) 0.0166(9) Uani d . . . 1 . .
N N2 0.38032(17) 0.55173(16) 0.1197(4) 0.0211(10) Uani d . . . 1 . .
N N3 0.250000 0.750000 1.0204(6) 0.0202(13) Uani d T P S 1 . .
H H3A 0.239420 0.724870 1.071241 0.024000 Uiso d U . R 1 . .
H H3B 0.274250 0.736460 0.971651 0.024000 Uiso d U . R 1 . .
N N4 0.250000 0.250000 0.750000 0.023(2) Uani d T P S 1 . .
H H4 0.231400 0.269770 0.801240 0.028000 Uiso d U . R 1 . .
N N5 0.250000 0.250000 0.250000 0.028(2) Uani d TU P S 1 . .
H H5 0.254990 0.277920 0.296270 0.033000 Uiso d U . R 1 . .
C C1 0.11848(19) 0.50583(19) 0.9565(5) 0.0194(11) Uani d . . . 1 . .
C C2 0.15043(18) 0.49478(18) 0.8371(5) 0.0178(10) Uani d . . . 1 . .
C C3 0.13151(19) 0.50039(19) 0.7099(5) 0.0199(11) Uani d . . . 1 . .
H H3 0.101035 0.516894 0.696040 0.024000 Uiso calc U . R 1 . .
C C4 0.15775(18) 0.48160(18) 0.6040(5) 0.0179(10) Uani d . . . 1 . .
H H4A 0.145312 0.485156 0.516644 0.022000 Uiso calc U . R 1 . .
C C5 0.22046(19) 0.4546(2) 0.7464(5) 0.0225(12) Uani d . . . 1 . .
H H5A 0.251484 0.438924 0.757860 0.027000 Uiso calc U . R 1 . .
C C6 0.19633(19) 0.47332(18) 0.8547(5) 0.0190(11) Uani d . . . 1 . .
H H6 0.210828 0.471577 0.940140 0.023000 Uiso calc U . R 1 . .
C C7 0.2267(2) 0.43433(19) 0.5112(5) 0.0219(11) Uani d . . . 1 . .
H H7A 0.201888 0.422844 0.446246 0.026000 Uiso calc U . R 1 . .
H H7B 0.245069 0.405137 0.543324 0.026000 Uiso calc U . R 1 . .
C C8 0.26215(18) 0.46936(18) 0.4437(5) 0.0183(11) Uani d . . . 1 . .
C C9 0.2930(2) 0.5003(2) 0.5160(5) 0.0223(11) Uani d . . . 1 . .
H H9 0.291708 0.499907 0.609924 0.027000 Uiso calc U . R 1 . .
C C10 0.3257(2) 0.5317(2) 0.4521(5) 0.0233(11) Uani d . . . 1 . .
H H10 0.346556 0.552697 0.502512 0.028000 Uiso calc U . R 1 . .
C C11 0.3281(2) 0.53256(19) 0.3154(5) 0.0208(11) Uani d . . . 1 . .
C C12 0.2973(2) 0.5014(2) 0.2430(5) 0.0230(11) Uani d . . . 1 . .
H H12 0.298692 0.501538 0.149073 0.028000 Uiso calc U . R 1 . .
C C13 0.2646(2) 0.47028(19) 0.3072(5) 0.0211(11) Uani d . . . 1 . .
H H13 0.243614 0.449369 0.256938 0.025000 Uiso calc U . R 1 . .
C C14 0.3629(2) 0.5694(2) 0.2507(5) 0.0291(13) Uani d . . . 1 . .
H H14A 0.345734 0.601306 0.239596 0.035000 Uiso calc U . R 1 . .
H H14B 0.391713 0.574823 0.309191 0.035000 Uiso calc U . R 1 . .
C C15 0.3630(2) 0.5717(2) 0.0079(5) 0.0249(12) Uani d . . . 1 . .
H H15 0.337338 0.595445 0.011619 0.030000 Uiso calc U . R 1 . .
C C16 0.3823(2) 0.5578(2) -0.1131(5) 0.0256(12) Uani d . . . 1 . .
H H16 0.370204 0.572333 -0.192236 0.031000 Uiso calc U . R 1 . .
C C17 0.4192(2) 0.5230(2) -0.1188(5) 0.0247(12) Uani d . . D 1 . .
C C18 0.4346(2) 0.5006(2) -0.0025(6) 0.0294(13) Uani d . . . 1 . .
H H18 0.458482 0.474926 -0.004867 0.035000 Uiso calc U . R 1 . .
C C19 0.4150(2) 0.5159(2) 0.1168(5) 0.0261(12) Uani d . . . 1 . .
H H19 0.425844 0.501251 0.196954 0.031000 Uiso calc U . R 1 . .
C C20 0.4441(2) 0.5126(2) -0.2523(6) 0.0299(13) Uani d . . D 1 . .
C C21 0.13782(18) 0.34614(18) 1.0058(5) 0.0143(10) Uani d . . . 1 . .
H H21 0.128574 0.310476 1.010182 0.017000 Uiso calc U . R 1 . .
C C22 0.11396(18) 0.36814(18) 0.8807(5) 0.0152(10) Uani d . . . 1 . .
H H22C 0.077690 0.365517 0.889525 0.018000 Uiso calc U . R 1 . .
H H22D 0.122273 0.403660 0.876589 0.018000 Uiso calc U . R 1 . .
C C23 0.12894(17) 0.34454(18) 0.7516(5) 0.0142(10) Uani d . . . 1 . .
C C24 0.11784(19) 0.37112(18) 1.1295(5) 0.0168(10) Uani d . . . 1 . .
H H24A 0.129691 0.405653 1.130795 0.020000 Uiso calc U . R 1 . .
H H24B 0.081409 0.372065 1.123467 0.020000 Uiso calc U . R 1 . .
C C25 0.13167(17) 0.34736(18) 1.2574(5) 0.0146(10) Uani d . . . 1 . .
C C26 0.19365(19) 0.34922(19) 1.0005(5) 0.0178(10) Uani d . . . 1 . .
C C27 0.20245(19) 0.61219(18) 1.2703(5) 0.0177(10) Uani d . . . 1 . .
H H27 0.239224 0.614591 1.266080 0.021000 Uiso calc U . R 1 . .
C C28 0.1844(2) 0.5849(2) 1.1468(5) 0.0212(11) Uani d . . . 1 . .
H H28A 0.194007 0.549742 1.154405 0.025000 Uiso calc U . R 1 . .
H H28B 0.147944 0.586278 1.144633 0.025000 Uiso calc U . R 1 . .
C C29 0.2039(2) 0.60464(19) 1.0180(5) 0.0212(11) Uani d . . . 1 . .
C C30 0.1886(2) 0.58385(19) 1.3948(5) 0.0189(11) Uani d . . . 1 . .
H H30A 0.152440 0.578904 1.395036 0.023000 Uiso calc U . R 1 . .
H H30B 0.204168 0.550848 1.390442 0.023000 Uiso calc U . R 1 . .
C C31 0.2031(2) 0.60761(19) 1.5228(5) 0.0191(11) Uani d . . . 1 . .
C C32 0.18155(19) 0.66376(19) 1.2721(5) 0.0183(11) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O1 5_567 1.775(4) ?
U1 O1 . 1.775(4) ?
U1 O6 5_567 2.324(3) ?
U1 O6 . 2.324(3) ?
U1 O8 8_656 2.598(4) ?
U1 O8 4_466 2.598(4) ?
U1 O9 4_466 2.602(4) ?
U1 O9 8_656 2.602(4) ?
U2 O3 . 1.769(3) ?
U2 O2 . 1.790(4) ?
U2 O13 1_554 2.439(3) ?
U2 O11 . 2.449(3) ?
U2 O10 . 2.457(3) ?
U2 O14 8_657 2.460(4) ?
U2 O12 1_554 2.473(3) ?
U2 O15 8_657 2.478(3) ?
U3 O5 . 1.775(4) ?
U3 O4 . 1.788(4) ?
U3 O19 1_554 2.441(3) ?
U3 O17 . 2.444(4) ?
U3 O16 . 2.447(4) ?
U3 O18 1_554 2.455(4) ?
U3 O21 3_654 2.461(4) ?
U3 O20 3_654 2.473(4) ?
O6 C1 . 1.277(6) ?
O7 C1 . 1.231(6) ?
O8 C20 . 1.242(7) ?
O9 C20 . 1.233(7) ?
O10 C23 . 1.271(6) ?
O11 C23 . 1.258(6) ?
O12 C25 . 1.272(6) ?
O13 C25 . 1.272(6) ?
O14 C26 . 1.262(6) ?
O15 C26 . 1.262(6) ?
O16 C29 . 1.254(7) ?
O17 C29 . 1.273(6) ?
O18 C31 . 1.273(6) ?
O19 C31 . 1.262(6) ?
O20 C32 . 1.274(6) ?
O21 C32 . 1.266(6) ?
O22 H22A . 0.836(10) ?
O22 H22B . 0.837(10) ?
N1 C5 . 1.342(7) ?
N1 C4 . 1.351(6) ?
N1 C7 . 1.488(6) ?
N2 C15 . 1.338(7) ?
N2 C19 . 1.351(7) ?
N2 C14 . 1.484(7) ?
N3 H3A . 0.900100 ?
N3 H3B . 0.900100 ?
N3 H3A 2_565 0.900100 ?
N3 H3B 2_565 0.900000 ?
N4 H4 . 0.899900 ?
N4 H4 2 0.899800 ?
N4 H4 7_567 0.899800 ?
N4 H4 8_657 0.899900 ?
N5 H5 . 0.900000 ?
N5 H5 2 0.900100 ?
N5 H5 7_566 0.900100 ?
N5 H5 8_656 0.900100 ?
C1 C2 . 1.516(7) ?
C2 C6 . 1.385(7) ?
C2 C3 . 1.392(7) ?
C3 C4 . 1.382(7) ?
C3 H3 . 0.950000 ?
C4 H4A . 0.950000 ?
C5 C6 . 1.372(7) ?
C5 H5A . 0.950000 ?
C6 H6 . 0.950000 ?
C7 C8 . 1.514(7) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 C13 . 1.381(7) ?
C8 C9 . 1.392(8) ?
C9 C10 . 1.389(8) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.384(7) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.396(8) ?
C11 C14 . 1.521(7) ?
C12 C13 . 1.386(7) ?
C12 H12 . 0.950000 ?
C13 H13 . 0.950000 ?
C14 H14A . 0.990000 ?
C14 H14B . 0.990000 ?
C15 C16 . 1.382(8) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.375(8) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.388(8) ?
C17 C20 . 1.536(6) ?
C18 C19 . 1.382(8) ?
C18 H18 . 0.950000 ?
C19 H19 . 0.950000 ?
C21 C26 . 1.517(7) ?
C21 C24 . 1.522(7) ?
C21 C22 . 1.541(6) ?
C21 H21 . 1.000000 ?
C22 C23 . 1.509(6) ?
C22 H22C . 0.990000 ?
C22 H22D . 0.990000 ?
C24 C25 . 1.492(7) ?
C24 H24A . 0.990000 ?
C24 H24B . 0.990000 ?
C27 C32 . 1.509(7) ?
C27 C30 . 1.520(7) ?
C27 C28 . 1.532(7) ?
C27 H27 . 1.000000 ?
C28 C29 . 1.503(7) ?
C28 H28A . 0.990000 ?
C28 H28B . 0.990000 ?
C30 C31 . 1.498(7) ?
C30 H30A . 0.990000 ?
C30 H30B . 0.990000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 U1 O1 5_567 . 180.0(2) ?
O1 U1 O6 5_567 5_567 90.56(15) ?
O1 U1 O6 . 5_567 89.44(15) ?
O1 U1 O6 5_567 . 89.44(15) ?
O1 U1 O6 . . 90.56(15) ?
O6 U1 O6 5_567 . 180.00(17) ?
O1 U1 O8 5_567 8_656 82.81(16) ?
O1 U1 O8 . 8_656 97.19(16) ?
O6 U1 O8 5_567 8_656 66.00(13) ?
O6 U1 O8 . 8_656 114.00(13) ?
O1 U1 O8 5_567 4_466 97.19(16) ?
O1 U1 O8 . 4_466 82.81(16) ?
O6 U1 O8 5_567 4_466 114.00(13) ?
O6 U1 O8 . 4_466 66.00(13) ?
O8 U1 O8 8_656 4_466 180.00(14) ?
O1 U1 O9 5_567 4_466 83.71(16) ?
O1 U1 O9 . 4_466 96.29(16) ?
O6 U1 O9 5_567 4_466 66.68(13) ?
O6 U1 O9 . 4_466 113.32(13) ?
O8 U1 O9 8_656 4_466 130.43(13) ?
O8 U1 O9 4_466 4_466 49.57(13) ?
O1 U1 O9 5_567 8_656 96.29(16) ?
O1 U1 O9 . 8_656 83.71(16) ?
O6 U1 O9 5_567 8_656 113.32(13) ?
O6 U1 O9 . 8_656 66.68(13) ?
O8 U1 O9 8_656 8_656 49.57(13) ?
O8 U1 O9 4_466 8_656 130.43(13) ?
O9 U1 O9 4_466 8_656 180.000000 ?
O3 U2 O2 . . 178.43(16) ?
O3 U2 O13 . 1_554 91.33(14) ?
O2 U2 O13 . 1_554 89.25(14) ?
O3 U2 O11 . . 90.16(14) ?
O2 U2 O11 . . 90.72(15) ?
O13 U2 O11 1_554 . 124.30(11) ?
O3 U2 O10 . . 86.18(13) ?
O2 U2 O10 . . 93.31(13) ?
O13 U2 O10 1_554 . 176.34(12) ?
O11 U2 O10 . . 53.10(11) ?
O3 U2 O14 . 8_657 87.98(16) ?
O2 U2 O14 . 8_657 90.93(16) ?
O13 U2 O14 1_554 8_657 65.08(12) ?
O11 U2 O14 . 8_657 170.50(11) ?
O10 U2 O14 . 8_657 117.45(11) ?
O3 U2 O12 . 1_554 88.55(14) ?
O2 U2 O12 . 1_554 92.96(14) ?
O13 U2 O12 1_554 1_554 52.97(11) ?
O11 U2 O12 . 1_554 71.42(11) ?
O10 U2 O12 . 1_554 124.19(11) ?
O14 U2 O12 8_657 1_554 117.82(11) ?
O3 U2 O15 . 8_657 91.78(14) ?
O2 U2 O15 . 8_657 86.65(14) ?
O13 U2 O15 1_554 8_657 117.37(11) ?
O11 U2 O15 . 8_657 118.23(11) ?
O10 U2 O15 . 8_657 65.46(11) ?
O14 U2 O15 8_657 8_657 52.56(11) ?
O12 U2 O15 1_554 8_657 170.34(11) ?
O5 U3 O4 . . 178.30(17) ?
O5 U3 O19 . 1_554 87.31(15) ?
O4 U3 O19 . 1_554 92.96(15) ?
O5 U3 O17 . . 91.08(15) ?
O4 U3 O17 . . 90.13(15) ?
O19 U3 O17 1_554 . 125.80(12) ?
O5 U3 O16 . . 86.42(15) ?
O4 U3 O16 . . 93.35(15) ?
O19 U3 O16 1_554 . 173.60(13) ?
O17 U3 O16 . . 53.12(12) ?
O5 U3 O18 . 1_554 89.87(15) ?
O4 U3 O18 . 1_554 91.64(14) ?
O19 U3 O18 1_554 1_554 53.31(12) ?
O17 U3 O18 . 1_554 72.53(11) ?
O16 U3 O18 . 1_554 125.38(12) ?
O5 U3 O21 . 3_654 88.80(15) ?
O4 U3 O21 . 3_654 89.58(15) ?
O19 U3 O21 1_554 3_654 116.78(12) ?
O17 U3 O21 . 3_654 117.34(12) ?
O16 U3 O21 . 3_654 64.36(12) ?
O18 U3 O21 1_554 3_654 170.07(11) ?
O5 U3 O20 . 3_654 92.99(16) ?
O4 U3 O20 . 3_654 85.61(15) ?
O19 U3 O20 1_554 3_654 64.67(12) ?
O17 U3 O20 . 3_654 168.98(12) ?
O16 U3 O20 . 3_654 116.93(12) ?
O18 U3 O20 1_554 3_654 117.69(12) ?
O21 U3 O20 3_654 3_654 52.58(12) ?
C1 O6 U1 . . 126.2(3) ?
C20 O8 U1 . 3_653 93.4(3) ?
C20 O9 U1 . 3_653 93.5(3) ?
C23 O10 U2 . . 92.8(3) ?
C23 O11 U2 . . 93.4(3) ?
C25 O12 U2 . 1_556 93.0(3) ?
C25 O13 U2 . 1_556 94.6(3) ?
C26 O14 U2 . 7_567 94.1(3) ?
C26 O15 U2 . 7_567 93.2(3) ?
C29 O16 U3 . . 93.7(3) ?
C29 O17 U3 . . 93.3(3) ?
C31 O18 U3 . 1_556 92.3(3) ?
C31 O19 U3 . 1_556 93.2(3) ?
C32 O20 U3 . 4_465 93.8(3) ?
C32 O21 U3 . 4_465 94.6(3) ?
H22A O22 H22B . . 112.(7) ?
C5 N1 C4 . . 121.0(4) ?
C5 N1 C7 . . 119.5(4) ?
C4 N1 C7 . . 119.4(4) ?
C15 N2 C19 . . 121.0(5) ?
C15 N2 C14 . . 120.8(5) ?
C19 N2 C14 . . 118.2(5) ?
H3A N3 H3B . . 103.700000 ?
H3A N3 H3A . 2_565 110.400000 ?
H3B N3 H3A . 2_565 112.900000 ?
H3A N3 H3B . 2_565 112.900000 ?
H3B N3 H3B . 2_565 113.600000 ?
H3A N3 H3B 2_565 2_565 103.700000 ?
H4 N4 H4 . 2 109.700000 ?
H4 N4 H4 . 7_567 109.300000 ?
H4 N4 H4 2 7_567 109.300000 ?
H4 N4 H4 . 8_657 109.300000 ?
H4 N4 H4 2 8_657 109.300000 ?
H4 N4 H4 7_567 8_657 109.700000 ?
H5 N5 H5 . 2 117.400000 ?
H5 N5 H5 . 7_566 105.700000 ?
H5 N5 H5 2 7_566 105.700000 ?
H5 N5 H5 . 8_656 105.700000 ?
H5 N5 H5 2 8_656 105.700000 ?
H5 N5 H5 7_566 8_656 117.400000 ?
O7 C1 O6 . . 127.1(5) ?
O7 C1 C2 . . 117.7(5) ?
O6 C1 C2 . . 115.1(5) ?
C6 C2 C3 . . 119.7(5) ?
C6 C2 C1 . . 119.6(5) ?
C3 C2 C1 . . 120.2(5) ?
C4 C3 C2 . . 119.0(5) ?
C4 C3 H3 . . 120.500000 ?
C2 C3 H3 . . 120.500000 ?
N1 C4 C3 . . 120.1(5) ?
N1 C4 H4A . . 120.000000 ?
C3 C4 H4A . . 120.000000 ?
N1 C5 C6 . . 121.2(5) ?
N1 C5 H5A . . 119.400000 ?
C6 C5 H5A . . 119.400000 ?
C5 C6 C2 . . 118.7(5) ?
C5 C6 H6 . . 120.600000 ?
C2 C6 H6 . . 120.600000 ?
N1 C7 C8 . . 111.8(4) ?
N1 C7 H7A . . 109.300000 ?
C8 C7 H7A . . 109.300000 ?
N1 C7 H7B . . 109.300000 ?
C8 C7 H7B . . 109.300000 ?
H7A C7 H7B . . 107.900000 ?
C13 C8 C9 . . 119.0(5) ?
C13 C8 C7 . . 119.4(5) ?
C9 C8 C7 . . 121.5(5) ?
C10 C9 C8 . . 120.6(5) ?
C10 C9 H9 . . 119.700000 ?
C8 C9 H9 . . 119.700000 ?
C11 C10 C9 . . 120.3(5) ?
C11 C10 H10 . . 119.800000 ?
C9 C10 H10 . . 119.800000 ?
C10 C11 C12 . . 119.0(5) ?
C10 C11 C14 . . 118.0(5) ?
C12 C11 C14 . . 123.0(5) ?
C13 C12 C11 . . 120.5(5) ?
C13 C12 H12 . . 119.800000 ?
C11 C12 H12 . . 119.800000 ?
C8 C13 C12 . . 120.6(5) ?
C8 C13 H13 . . 119.700000 ?
C12 C13 H13 . . 119.700000 ?
N2 C14 C11 . . 111.6(5) ?
N2 C14 H14A . . 109.300000 ?
C11 C14 H14A . . 109.300000 ?
N2 C14 H14B . . 109.300000 ?
C11 C14 H14B . . 109.300000 ?
H14A C14 H14B . . 108.000000 ?
N2 C15 C16 . . 120.3(5) ?
N2 C15 H15 . . 119.800000 ?
C16 C15 H15 . . 119.800000 ?
C17 C16 C15 . . 119.9(5) ?
C17 C16 H16 . . 120.000000 ?
C15 C16 H16 . . 120.000000 ?
C16 C17 C18 . . 119.0(5) ?
C16 C17 C20 . . 118.9(5) ?
C18 C17 C20 . . 122.1(5) ?
C19 C18 C17 . . 119.3(5) ?
C19 C18 H18 . . 120.300000 ?
C17 C18 H18 . . 120.300000 ?
N2 C19 C18 . . 120.3(5) ?
N2 C19 H19 . . 119.900000 ?
C18 C19 H19 . . 119.900000 ?
O9 C20 O8 . . 123.5(5) ?
O9 C20 C17 . . 118.1(5) ?
O8 C20 C17 . . 118.3(5) ?
C26 C21 C24 . . 111.1(4) ?
C26 C21 C22 . . 111.6(4) ?
C24 C21 C22 . . 110.7(4) ?
C26 C21 H21 . . 107.800000 ?
C24 C21 H21 . . 107.800000 ?
C22 C21 H21 . . 107.800000 ?
C23 C22 C21 . . 115.6(4) ?
C23 C22 H22C . . 108.400000 ?
C21 C22 H22C . . 108.400000 ?
C23 C22 H22D . . 108.400000 ?
C21 C22 H22D . . 108.400000 ?
H22C C22 H22D . . 107.400000 ?
O11 C23 O10 . . 120.3(4) ?
O11 C23 C22 . . 120.4(4) ?
O10 C23 C22 . . 119.2(4) ?
C25 C24 C21 . . 115.5(4) ?
C25 C24 H24A . . 108.400000 ?
C21 C24 H24A . . 108.400000 ?
C25 C24 H24B . . 108.400000 ?
C21 C24 H24B . . 108.400000 ?
H24A C24 H24B . . 107.500000 ?
O12 C25 O13 . . 118.9(4) ?
O12 C25 C24 . . 119.9(4) ?
O13 C25 C24 . . 121.1(4) ?
O14 C26 O15 . . 120.0(5) ?
O14 C26 C21 . . 119.1(4) ?
O15 C26 C21 . . 120.8(4) ?
C32 C27 C30 . . 111.5(4) ?
C32 C27 C28 . . 109.7(4) ?
C30 C27 C28 . . 110.5(4) ?
C32 C27 H27 . . 108.300000 ?
C30 C27 H27 . . 108.300000 ?
C28 C27 H27 . . 108.300000 ?
C29 C28 C27 . . 114.9(4) ?
C29 C28 H28A . . 108.500000 ?
C27 C28 H28A . . 108.500000 ?
C29 C28 H28B . . 108.500000 ?
C27 C28 H28B . . 108.500000 ?
H28A C28 H28B . . 107.500000 ?
O16 C29 O17 . . 119.9(5) ?
O16 C29 C28 . . 121.0(5) ?
O17 C29 C28 . . 119.0(5) ?
C31 C30 C27 . . 115.6(4) ?
C31 C30 H30A . . 108.400000 ?
C27 C30 H30A . . 108.400000 ?
C31 C30 H30B . . 108.400000 ?
C27 C30 H30B . . 108.400000 ?
H30A C30 H30B . . 107.400000 ?
O19 C31 O18 . . 120.1(5) ?
O19 C31 C30 . . 119.4(5) ?
O18 C31 C30 . . 120.3(5) ?
O21 C32 O20 . . 118.7(5) ?
O21 C32 C27 . . 121.3(4) ?
O20 C32 C27 . . 120.0(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O22 H22A O7 . 0.836(10) 2.09(2) 2.906(5) 166.(7) ?
O22 H22B O12 . 0.837(10) 2.17(3) 2.970(5) 159.(7) ?
N3 H3A O20 . 0.900000 2.190000 2.986(5) 147.300000 ?
N3 H3B O21 3_654 0.900000 2.370000 3.196(5) 152.300000 ?
N4 H4 O15 . 0.900000 2.320000 3.129(4) 149.700000 ?
N5 H5 O2 . 0.900000 2.590000 3.190(4) 125.200000 ?
N5 H5 O13 7_567 0.900000 2.580000 3.242(3) 131.200000 ?
C3 H3 O9 8_656 0.950000 2.540000 3.127(7) 120.400000 ?
C4 H4A O22 1_554 0.950000 2.230000 3.148(7) 162.300000 ?
C5 H5A O10 7_567 0.950000 2.370000 3.214(6) 148.200000 ?
C6 H6 O3 7_567 0.950000 2.580000 3.216(6) 124.700000 ?
C7 H7A O12 1_554 0.990000 2.530000 3.455(7) 155.900000 ?
C14 H14B O6 3_654 0.990000 2.530000 3.512(7) 169.200000 ?
C15 H15 O21 3_653 0.950000 2.450000 3.180(7) 134.100000 ?
C19 H19 O1 3_654 0.950000 2.510000 3.452(7) 171.800000 ?
C24 H24A O7 . 0.990000 2.430000 3.363(6) 156.800000 ?
C24 H24B O1 5_567 0.990000 2.560000 3.251(6) 126.700000 ?
C28 H28A O7 . 0.990000 2.450000 2.993(6) 114.300000 ?



