# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1956681'
loop_
_audit_author_name
_audit_author_address
'Yugang Zhang'
;Soochow University
China
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'compound 1'
_chemical_melting_point          ?
_chemical_formula_moiety         
'C19 O28 U5, C6 H14 N, 2(C2 H8 N), (H2 O), (H3 O), (C3 H7 N O)'
_chemical_formula_sum            'C29 H22 N3 O30 U5'
_chemical_formula_weight         2088.69

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   25.3322(19)
_cell_length_b                   8.8310(7)
_cell_length_c                   25.293(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.825(2)
_cell_angle_gamma                90
_cell_volume                     4957.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8772
_cell_measurement_theta_min      2.653
_cell_measurement_theta_max      27.976

_exptl_crystal_description       bulk
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_F_000             3692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    16.371
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_T_max  0.038
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER apex III'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43432
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         27.689
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11615
_reflns_number_gt                10670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+104.9223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.699(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11302
_refine_ls_number_parameters     617
_refine_ls_number_restraints     411
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.18647(2) 0.79622(7) 0.31947(2) 0.01301(12) Uani 1 1 d . U . . .
U2 U 0.26680(2) 0.67996(6) 0.47994(2) 0.01120(11) Uani 1 1 d . U . . .
U3 U 0.08068(2) 0.71649(7) 0.38274(2) 0.01468(12) Uani 1 1 d . U . . .
U4 U 0.37126(2) 0.88094(7) 0.44223(2) 0.01391(12) Uani 1 1 d . U . . .
U5 U 0.43115(2) 0.75344(6) 0.60902(2) 0.01188(11) Uani 1 1 d . U . . .
O19 O 0.1797(6) 0.9900(15) 0.3350(6) 0.027(3) Uani 1 1 d . U . . .
O18 O 0.2793(5) 0.4936(14) 0.4596(5) 0.023(2) Uani 1 1 d . U . . .
O17 O 0.1756(5) 0.7061(12) 0.3986(5) 0.013(2) Uani 1 1 d . U . . .
O16 O 0.4596(5) 0.5775(14) 0.5989(5) 0.023(2) Uani 1 1 d . U . . .
O15 O 0.1172(5) 0.8255(12) 0.2069(5) 0.015(2) Uani 1 1 d . U . . .
O14 O 0.2795(5) 0.7698(13) 0.3996(5) 0.019(2) Uani 1 1 d . U . . .
O13 O 0.2164(5) 0.5447(13) 0.5274(5) 0.021(2) Uani 1 1 d . U . . .
O12 O 0.3396(5) 0.6304(13) 0.5943(5) 0.018(2) Uani 1 1 d . U . . .
O11 O 0.1932(5) 0.6066(14) 0.2974(5) 0.023(3) Uani 1 1 d . U . . .
O10 O 0.3397(5) 1.0482(14) 0.4545(6) 0.028(3) Uani 1 1 d . U . . .
O9 O 0.1336(5) 0.6874(13) 0.4898(5) 0.020(2) Uani 1 1 d . U . . .
O8 O -0.0249(6) 0.7263(16) 0.2996(7) 0.033(3) Uani 1 1 d . U . . .
O7 O 0.4065(5) 0.9292(13) 0.6232(5) 0.021(2) Uani 1 1 d . U . . .
O6 O 0.4664(5) 0.8895(13) 0.5470(5) 0.020(2) Uani 1 1 d . U . . .
O5 O 0.2540(6) 0.8559(14) 0.5053(6) 0.025(3) Uani 1 1 d . U . . .
O4 O 0.2437(5) 0.8945(14) 0.2701(5) 0.025(3) Uani 1 1 d . U . . .
O3 O 0.4489(5) 0.6844(12) 0.7078(5) 0.018(2) Uani 1 1 d . U . . .
O2 O 0.0844(6) 0.7604(15) 0.2951(6) 0.030(3) Uani 1 1 d . U . . .
O1 O 0.0815(5) 0.9152(14) 0.3971(6) 0.028(3) Uani 1 1 d . U . . .
C2 C 0.2931(7) 0.9547(17) 0.2876(7) 0.015(3) Uani 1 1 d . U . . .
O22 O 0.0064(5) 0.6934(14) 0.4202(5) 0.024(3) Uani 1 1 d . U . . .
O21 O 0.3372(6) 0.9426(15) 0.3395(6) 0.031(3) Uani 1 1 d . U . . .
C1 C 0.3040(7) 1.0567(18) 0.2456(7) 0.018(3) Uani 1 1 d . U . . .
O20 O 0.4445(6) 1.0658(15) 0.4420(6) 0.031(3) Uani 1 1 d . U . . .
O4W O 0.3301(5) 0.4734(14) 0.6585(5) 0.027(3) Uani 1 1 d . U . . .
O26 O 0.4911(6) 1.1257(16) 0.5820(6) 0.035(3) Uani 1 1 d . U . . .
O25 O 0.0743(6) 0.5139(15) 0.3747(6) 0.033(3) Uani 1 1 d . U . . .
O24 O 0.3628(5) 0.7538(12) 0.5136(5) 0.017(2) Uani 1 1 d . U . . .
O23 O 0.4069(6) 0.7213(15) 0.4278(6) 0.030(3) Uani 1 1 d . U . . .
C8 C 0.2573(8) 1.111(2) 0.1929(8) 0.027(4) Uani 1 1 d . U . . .
H8 H 0.2183 1.0775 0.1809 0.032 Uiso 1 1 calc R U . . .
H8A H 0.2183 1.0775 0.1809 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5035(6) 1.0013(18) 0.5736(7) 0.017(3) Uani 1 1 d . U . . .
C6 C 0.3317(7) 0.5959(18) 0.6401(7) 0.016(3) Uani 1 1 d . U . . .
C5 C 0.5680(7) 0.9644(18) 0.5904(7) 0.018(3) Uani 1 1 d . U . . .
C4 C 0.3619(7) 1.1064(18) 0.2620(7) 0.020(3) Uani 1 1 d . U . . .
H4 H 0.3942 1.0707 0.2975 0.024 Uiso 1 1 calc R U . . .
H4A H 0.3942 1.0707 0.2975 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3239(7) 0.7301(16) 0.6745(7) 0.013(3) Uani 1 1 d . U . . .
O27 O 0.0340(5) 0.6808(12) 0.1690(5) 0.016(2) Uani 1 1 d . U . . .
C19 C 0.6850(7) 0.9072(19) 0.6098(7) 0.021(3) Uani 1 1 d . U . . .
H19 H 0.7240 0.8891 0.6168 0.025 Uiso 1 1 calc R U . . .
H19A H 0.7240 0.8891 0.6168 0.025 Uiso 1 1 calc R U . . .
C18 C 0.1485(7) 0.5066(19) 0.5659(7) 0.021(3) Uani 1 1 d . U . . .
C17 C 0.5908(7) 1.0383(18) 0.5565(7) 0.019(3) Uani 1 1 d . U . . .
H17 H 0.5671 1.1090 0.5274 0.023 Uiso 1 1 calc R U . . .
H17A H 0.5671 1.1090 0.5274 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6632(8) 0.835(2) 0.6431(8) 0.024(3) Uani 1 1 d . U . . .
H16 H 0.6883 0.7682 0.6732 0.029 Uiso 1 1 calc R U . . .
H16A H 0.6883 0.7682 0.6732 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6037(7) 0.8581(18) 0.6332(7) 0.016(3) Uani 1 1 d . U . . .
C14 C 0.3723(6) 1.2078(17) 0.2266(7) 0.014(3) Uani 1 1 d . U . . .
C13 C 0.0838(7) 0.7208(17) 0.1734(7) 0.014(3) Uani 1 1 d . U . . .
C12 C 0.4768(9) 1.075(2) 0.4174(9) 0.033(4) Uani 1 1 d . U . . .
C11 C -0.0626(7) 0.7530(17) 0.2460(7) 0.015(3) Uani 1 1 d . U . . .
C10 C 0.1674(7) 0.5847(19) 0.5247(7) 0.020(3) Uani 1 1 d . U . . .
C9 C 0.2669(9) 0.788(2) 0.6578(9) 0.030(4) Uani 1 1 d . U . . .
H9 H 0.2345 0.7563 0.6216 0.036 Uiso 1 1 calc R U . . .
H9A H 0.2345 0.7563 0.6216 0.036 Uiso 1 1 calc R U . . .
N3 N 0.5466(9) 0.249(2) 0.7510(9) 0.046(5) Uani 1 1 d . U . . .
N2 N 0.3139(8) 0.475(2) 0.3573(8) 0.042(4) Uani 1 1 d . U . . .
C8W C 0.2072(17) 1.188(4) 0.4604(18) 0.089(11) Uani 1 1 d . U . . .
H8WA H 0.2035 1.1993 0.4210 0.133 Uiso 1 1 calc R U . . .
H8WB H 0.1878 1.0962 0.4620 0.133 Uiso 1 1 calc R U . . .
H8WC H 0.1885 1.2728 0.4686 0.133 Uiso 1 1 calc R U . . .
N1 N 0.2680(11) 1.183(3) 0.5035(12) 0.065(6) Uani 1 1 d . U . . .
C7W C 0.5519(12) 0.317(3) 0.8084(13) 0.058(7) Uani 1 1 d . U . . .
C5W C 0.4960(13) 0.138(3) 0.7272(13) 0.062(7) Uani 1 1 d . U . . .
C4W C 0.4845(16) 0.321(4) 0.7936(16) 0.080(9) Uani 1 1 d . U . . .
C3W C 0.2820(19) 1.166(5) 0.5673(18) 0.103(12) Uani 1 1 d . U . . .
H3WC H 0.3249 1.1632 0.5928 0.154 Uiso 1 1 calc DR U . . .
H3WD H 0.2655 1.2496 0.5785 0.154 Uiso 1 1 calc R U . . .
H3WE H 0.2648 1.0730 0.5719 0.154 Uiso 1 1 calc R U . . .
C2W C 0.2829(14) 0.334(3) 0.3439(14) 0.069(8) Uani 1 1 d . U . . .
H2WC H 0.2756 0.3065 0.3765 0.103 Uiso 1 1 calc R U . . .
H2WD H 0.2452 0.3438 0.3074 0.103 Uiso 1 1 calc R U . . .
H2WE H 0.3070 0.2579 0.3388 0.103 Uiso 1 1 calc R U . . .
C1W C 0.3245(12) 0.515(3) 0.3066(12) 0.056(6) Uani 1 1 d . U . . .
H1WA H 0.3454 0.6097 0.3148 0.084 Uiso 1 1 calc R U . . .
H1WB H 0.3483 0.4373 0.3017 0.084 Uiso 1 1 calc R U . . .
H1WC H 0.2866 0.5232 0.2703 0.084 Uiso 1 1 calc R U . . .
O3W O 0.4187(11) 0.368(3) 0.4670(12) 0.089(7) Uani 1 1 d D U . . .
O2W O 0.3866(13) 1.298(3) 0.5486(14) 0.102(8) Uani 1 1 d D U . . .
C6W C 0.4490(17) 0.212(4) 0.7406(18) 0.085(10) Uani 1 1 d . U . . .
C11W C 0.5380(14) 0.375(4) 0.7094(15) 0.074(8) Uani 1 1 d . U . . .
H11A H 0.5721 0.4417 0.7276 0.111 Uiso 1 1 calc R U . . .
H11B H 0.5341 0.3357 0.6723 0.111 Uiso 1 1 calc R U . . .
H11C H 0.5022 0.4300 0.7013 0.111 Uiso 1 1 calc R U . . .
C12W C 0.6045(15) 0.163(4) 0.7687(16) 0.081(9) Uani 1 1 d . U . . .
H12A H 0.6083 0.0824 0.7957 0.122 Uiso 1 1 calc R U . . .
H12B H 0.6038 0.1223 0.7333 0.122 Uiso 1 1 calc R U . . .
H12C H 0.6381 0.2310 0.7885 0.122 Uiso 1 1 calc R U . . .
H3WA H 0.417(11) 0.32(3) 0.494(9) 0.097 Uiso 1 1 d D U . . .
H3WB H 0.448(8) 0.33(3) 0.464(11) 0.097 Uiso 1 1 d D U . . .
H2WB H 0.397(9) 1.34(2) 0.582(5) 0.097 Uiso 1 1 d D U . . .
H2WA H 0.349(3) 1.28(3) 0.534(9) 0.097 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O19 1.782(13) . ?
U1 O11 1.799(12) . ?
U1 O14 2.261(11) . ?
U1 O17 2.291(10) . ?
U1 O2 2.373(13) . ?
U1 O4 2.482(12) . ?
U1 O15 2.537(11) . ?
U1 U2 3.7017(8) . ?
U1 U3 3.7911(7) . ?
U2 O5 1.771(13) . ?
U2 O18 1.798(12) . ?
U2 O17 2.244(10) . ?
U2 O24 2.252(11) . ?
U2 O14 2.343(11) . ?
U2 O13 2.444(11) . ?
U2 O12 2.611(11) . ?
U2 U4 3.6735(7) . ?
U2 U5 3.9123(7) . ?
U3 O1 1.790(13) . ?
U3 O25 1.799(13) . ?
U3 O17 2.241(10) . ?
U3 O2 2.296(13) . ?
U3 O9 2.387(11) . ?
U3 O8 2.482(14) . ?
U3 O22 2.491(12) . ?
U4 O10 1.777(13) . ?
U4 O23 1.804(13) . ?
U4 O24 2.223(11) . ?
U4 O14 2.260(11) . ?
U4 O21 2.374(13) . ?
U4 O20 2.472(13) . ?
U4 O6 2.583(11) . ?
U4 U5 3.8980(8) . ?
U5 O7 1.773(12) . ?
U5 O16 1.781(12) . ?
U5 O24 2.188(11) . ?
U5 O27 2.369(10) 4_565 ?
U5 O3 2.394(11) . ?
U5 O12 2.423(11) . ?
U5 O6 2.461(11) . ?
O15 C13 1.264(18) . ?
O13 C10 1.262(19) . ?
O12 C6 1.302(19) . ?
O9 C10 1.27(2) . ?
O8 C11 1.25(2) . ?
O6 C7 1.305(19) . ?
O4 C2 1.231(19) . ?
O3 C11 1.263(19) 4_565 ?
C2 O21 1.251(19) . ?
C2 C1 1.52(2) . ?
O22 C12 1.27(2) 3_445 ?
C1 C8 1.37(2) . ?
C1 C4 1.39(2) . ?
O20 C12 1.25(2) . ?
O4W C6 1.19(2) . ?
O26 C7 1.19(2) . ?
C8 C9 1.37(3) 2_574 ?
C7 C5 1.51(2) . ?
C6 C3 1.54(2) . ?
C5 C15 1.39(2) . ?
C5 C17 1.40(2) . ?
C4 C14 1.38(2) . ?
C3 C9 1.39(2) . ?
C3 C14 1.41(2) 2_575 ?
O27 C13 1.263(18) . ?
O27 U5 2.369(10) 4_464 ?
C19 C18 1.37(2) 3 ?
C19 C16 1.37(2) . ?
C18 C19 1.37(2) 3_445 ?
C18 C17 1.39(2) 3_445 ?
C18 C10 1.51(2) . ?
C17 C18 1.39(2) 3 ?
C16 C15 1.42(2) . ?
C15 C13 1.51(2) 4_565 ?
C14 C3 1.41(2) 2_574 ?
C14 C11 1.53(2) 3 ?
C13 C15 1.51(2) 4_464 ?
C12 O22 1.27(2) 3 ?
C11 O3 1.263(19) 4_464 ?
C11 C14 1.53(2) 3_445 ?
C9 C8 1.37(3) 2_575 ?
N3 C11W 1.48(4) . ?
N3 C5W 1.49(3) . ?
N3 C12W 1.51(4) . ?
N3 C7W 1.52(3) . ?
N2 C2W 1.42(3) . ?
N2 C1W 1.47(3) . ?
C8W N1 1.39(4) . ?
N1 C3W 1.48(4) . ?
C7W C4W 1.56(4) . ?
C5W C6W 1.53(4) . ?
C4W C6W 1.54(5) . ?

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
O19 U1 O11 174.6(6) . . ?
O19 U1 O14 94.1(5) . . ?
O11 U1 O14 88.2(5) . . ?
O19 U1 O17 94.4(5) . . ?
O11 U1 O17 91.0(5) . . ?
O14 U1 O17 72.1(4) . . ?
O19 U1 O2 88.7(5) . . ?
O11 U1 O2 92.9(5) . . ?
O14 U1 O2 138.9(4) . . ?
O17 U1 O2 66.8(4) . . ?
O19 U1 O4 85.2(5) . . ?
O11 U1 O4 90.2(5) . . ?
O14 U1 O4 83.0(4) . . ?
O17 U1 O4 155.0(4) . . ?
O2 U1 O4 138.0(4) . . ?
O19 U1 O15 93.5(5) . . ?
O11 U1 O15 82.2(4) . . ?
O14 U1 O15 151.0(4) . . ?
O17 U1 O15 135.0(4) . . ?
O2 U1 O15 69.2(4) . . ?
O4 U1 O15 69.8(4) . . ?
O19 U1 U2 94.9(4) . . ?
O11 U1 U2 89.9(4) . . ?
O14 U1 U2 37.2(3) . . ?
O17 U1 U2 34.9(3) . . ?
O2 U1 U2 101.7(3) . . ?
O4 U1 U2 120.2(3) . . ?
O15 U1 U2 167.4(2) . . ?
O19 U1 U3 85.6(4) . . ?
O11 U1 U3 98.7(4) . . ?
O14 U1 U3 104.2(3) . . ?
O17 U1 U3 32.8(3) . . ?
O2 U1 U3 35.0(3) . . ?
O4 U1 U3 168.7(3) . . ?
O15 U1 U3 104.2(2) . . ?
U2 U1 U3 67.205(15) . . ?
O5 U2 O18 174.9(6) . . ?
O5 U2 O17 87.4(5) . . ?
O18 U2 O17 94.5(5) . . ?
O5 U2 O24 87.9(5) . . ?
O18 U2 O24 93.8(5) . . ?
O17 U2 O24 139.8(4) . . ?
O5 U2 O14 98.2(5) . . ?
O18 U2 O14 86.9(5) . . ?
O17 U2 O14 71.5(4) . . ?
O24 U2 O14 69.8(4) . . ?
O5 U2 O13 91.2(5) . . ?
O18 U2 O13 84.2(5) . . ?
O17 U2 O13 87.1(4) . . ?
O24 U2 O13 132.9(4) . . ?
O14 U2 O13 156.0(4) . . ?
O5 U2 O12 84.3(5) . . ?
O18 U2 O12 92.0(4) . . ?
O17 U2 O12 153.8(4) . . ?
O24 U2 O12 64.7(4) . . ?
O14 U2 O12 134.3(4) . . ?
O13 U2 O12 68.3(4) . . ?
O5 U2 U4 87.2(4) . . ?
O18 U2 U4 96.9(4) . . ?
O17 U2 U4 105.3(3) . . ?
O24 U2 U4 34.6(3) . . ?
O14 U2 U4 36.3(3) . . ?
O13 U2 U4 167.3(3) . . ?
O12 U2 U4 99.0(2) . . ?
O5 U2 U1 93.1(4) . . ?
O18 U2 U1 91.2(4) . . ?
O17 U2 U1 35.7(3) . . ?
O24 U2 U1 104.9(3) . . ?
O14 U2 U1 35.7(3) . . ?
O13 U2 U1 122.2(3) . . ?
O12 U2 U1 169.3(2) . . ?
U4 U2 U1 70.453(15) . . ?
O5 U2 U5 81.9(4) . . ?
O18 U2 U5 97.3(4) . . ?
O17 U2 U5 163.4(3) . . ?
O24 U2 U5 27.8(3) . . ?
O14 U2 U5 97.6(3) . . ?
O13 U2 U5 105.6(3) . . ?
O12 U2 U5 37.3(2) . . ?
U4 U2 U5 61.747(15) . . ?
U1 U2 U5 132.088(18) . . ?
O1 U3 O25 171.7(6) . . ?
O1 U3 O17 95.6(5) . . ?
O25 U3 O17 90.5(5) . . ?
O1 U3 O2 91.6(5) . . ?
O25 U3 O2 95.8(6) . . ?
O17 U3 O2 68.9(4) . . ?
O1 U3 O9 86.0(5) . . ?
O25 U3 O9 89.5(5) . . ?
O17 U3 O9 79.9(4) . . ?
O2 U3 O9 148.4(4) . . ?
O1 U3 O8 92.3(5) . . ?
O25 U3 O8 86.4(5) . . ?
O17 U3 O8 141.1(4) . . ?
O2 U3 O8 72.8(5) . . ?
O9 U3 O8 138.7(4) . . ?
O1 U3 O22 86.5(5) . . ?
O25 U3 O22 85.4(5) . . ?
O17 U3 O22 150.6(4) . . ?
O2 U3 O22 140.5(4) . . ?
O9 U3 O22 70.9(4) . . ?
O8 U3 O22 67.8(4) . . ?
O1 U3 U1 87.8(4) . . ?
O25 U3 U1 100.4(4) . . ?
O17 U3 U1 33.6(3) . . ?
O2 U3 U1 36.4(3) . . ?
O9 U3 U1 112.0(3) . . ?
O8 U3 U1 109.1(3) . . ?
O22 U3 U1 173.5(3) . . ?
O10 U4 O23 175.2(6) . . ?
O10 U4 O24 92.9(5) . . ?
O23 U4 O24 91.3(5) . . ?
O10 U4 O14 89.9(5) . . ?
O23 U4 O14 93.7(5) . . ?
O24 U4 O14 71.8(4) . . ?
O10 U4 O21 92.5(5) . . ?
O23 U4 O21 84.9(5) . . ?
O24 U4 O21 151.5(4) . . ?
O14 U4 O21 80.2(4) . . ?
O10 U4 O20 81.5(5) . . ?
O23 U4 O20 93.8(5) . . ?
O24 U4 O20 134.5(4) . . ?
O14 U4 O20 152.3(4) . . ?
O21 U4 O20 73.9(4) . . ?
O10 U4 O6 94.2(5) . . ?
O23 U4 O6 85.4(5) . . ?
O24 U4 O6 65.7(4) . . ?
O14 U4 O6 137.5(4) . . ?
O21 U4 O6 141.6(4) . . ?
O20 U4 O6 69.7(4) . . ?
O10 U4 U2 85.1(4) . . ?
O23 U4 U2 99.7(4) . . ?
O24 U4 U2 35.1(3) . . ?
O14 U4 U2 37.8(3) . . ?
O21 U4 U2 117.9(3) . . ?
O20 U4 U2 162.7(3) . . ?
O6 U4 U2 100.4(2) . . ?
O10 U4 U5 91.4(4) . . ?
O23 U4 U5 91.2(4) . . ?
O24 U4 U5 27.7(3) . . ?
O14 U4 U5 99.5(3) . . ?
O21 U4 U5 176.1(3) . . ?
O20 U4 U5 107.0(3) . . ?
O6 U4 U5 38.3(2) . . ?
U2 U4 U5 62.140(14) . . ?
O7 U5 O16 176.7(6) . . ?
O7 U5 O24 93.1(5) . . ?
O16 U5 O24 90.1(5) . . ?
O7 U5 O27 92.4(4) . 4_565 ?
O16 U5 O27 84.8(5) . 4_565 ?
O24 U5 O27 138.3(4) . 4_565 ?
O7 U5 O3 85.3(5) . . ?
O16 U5 O3 92.4(5) . . ?
O24 U5 O3 143.3(4) . . ?
O27 U5 O3 78.4(4) 4_565 . ?
O7 U5 O12 91.1(4) . . ?
O16 U5 O12 90.6(5) . . ?
O24 U5 O12 69.0(4) . . ?
O27 U5 O12 152.1(4) 4_565 . ?
O3 U5 O12 74.3(4) . . ?
O7 U5 O6 88.5(5) . . ?
O16 U5 O6 92.2(5) . . ?
O24 U5 O6 68.5(4) . . ?
O27 U5 O6 70.3(4) 4_565 . ?
O3 U5 O6 147.9(4) . . ?
O12 U5 O6 137.4(4) . . ?
O7 U5 U4 88.6(4) . . ?
O16 U5 U4 94.0(4) . . ?
O24 U5 U4 28.1(3) . . ?
O27 U5 U4 110.8(3) 4_565 . ?
O3 U5 U4 169.1(3) . . ?
O12 U5 U4 96.9(3) . . ?
O6 U5 U4 40.5(3) . . ?
O7 U5 U2 88.7(4) . . ?
O16 U5 U2 94.4(4) . . ?
O24 U5 U2 28.7(3) . . ?
O27 U5 U2 166.9(3) 4_565 . ?
O3 U5 U2 114.7(3) . . ?
O12 U5 U2 40.8(3) . . ?
O6 U5 U2 96.7(3) . . ?
U4 U5 U2 56.113(13) . . ?
U3 O17 U2 135.2(5) . . ?
U3 O17 U1 113.6(4) . . ?
U2 O17 U1 109.4(4) . . ?
C13 O15 U1 123.7(9) . . ?
U1 O14 U4 140.4(5) . . ?
U1 O14 U2 107.0(4) . . ?
U4 O14 U2 105.9(5) . . ?
C10 O13 U2 124.8(10) . . ?
C6 O12 U5 121.0(9) . . ?
C6 O12 U2 134.1(9) . . ?
U5 O12 U2 101.9(4) . . ?
C10 O9 U3 133.5(10) . . ?
C11 O8 U3 151.1(12) . . ?
C7 O6 U5 115.6(9) . . ?
C7 O6 U4 129.5(10) . . ?
U5 O6 U4 101.2(4) . . ?
C2 O4 U1 135.2(11) . . ?
C11 O3 U5 133.7(10) 4_565 . ?
U3 O2 U1 108.6(5) . . ?
O4 C2 O21 125.4(15) . . ?
O4 C2 C1 120.1(14) . . ?
O21 C2 C1 114.5(13) . . ?
C12 O22 U3 125.5(12) 3_445 . ?
C2 O21 U4 146.9(11) . . ?
C8 C1 C4 118.2(15) . . ?
C8 C1 C2 121.6(14) . . ?
C4 C1 C2 120.1(14) . . ?
C12 O20 U4 135.8(13) . . ?
U5 O24 U4 124.2(5) . . ?
U5 O24 U2 123.5(5) . . ?
U4 O24 U2 110.4(5) . . ?
C9 C8 C1 121.3(17) 2_574 . ?
O26 C7 O6 127.1(14) . . ?
O26 C7 C5 119.5(14) . . ?
O6 C7 C5 113.2(13) . . ?
O4W C6 O12 127.6(15) . . ?
O4W C6 C3 116.3(14) . . ?
O12 C6 C3 116.1(13) . . ?
C15 C5 C17 119.1(14) . . ?
C15 C5 C7 125.1(14) . . ?
C17 C5 C7 115.7(14) . . ?
C14 C4 C1 121.0(15) . . ?
C9 C3 C14 116.8(15) . 2_575 ?
C9 C3 C6 120.4(14) . . ?
C14 C3 C6 122.6(13) 2_575 . ?
C13 O27 U5 137.0(10) . 4_464 ?
C18 C19 C16 118.9(16) 3 . ?
C19 C18 C17 120.9(15) 3_445 3_445 ?
C19 C18 C10 122.6(15) 3_445 . ?
C17 C18 C10 116.5(14) 3_445 . ?
C18 C17 C5 120.6(15) 3 . ?
C19 C16 C15 122.3(16) . . ?
C5 C15 C16 118.2(15) . . ?
C5 C15 C13 122.3(13) . 4_565 ?
C16 C15 C13 119.2(14) . 4_565 ?
C4 C14 C3 120.5(14) . 2_574 ?
C4 C14 C11 118.3(13) . 3 ?
C3 C14 C11 121.2(13) 2_574 3 ?
O27 C13 O15 125.6(14) . . ?
O27 C13 C15 117.2(13) . 4_464 ?
O15 C13 C15 117.2(13) . 4_464 ?
O20 C12 O22 122.5(18) . 3 ?
O8 C11 O3 125.2(15) . 4_464 ?
O8 C11 C14 116.2(14) . 3_445 ?
O3 C11 C14 118.5(13) 4_464 3_445 ?
O13 C10 O9 123.7(15) . . ?
O13 C10 C18 117.9(14) . . ?
O9 C10 C18 118.4(14) . . ?
C8 C9 C3 121.8(18) 2_575 . ?
C11W N3 C5W 114(2) . . ?
C11W N3 C12W 112(2) . . ?
C5W N3 C12W 108(2) . . ?
C11W N3 C7W 107(2) . . ?
C5W N3 C7W 108(2) . . ?
C12W N3 C7W 107(2) . . ?
C2W N2 C1W 108(2) . . ?
C8W N1 C3W 117(3) . . ?
N3 C7W C4W 101(2) . . ?
N3 C5W C6W 104(2) . . ?
C6W C4W C7W 108(3) . . ?
C5W C6W C4W 106(3) . . ?

_refine_diff_density_max         2.749
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.265


# start Validation Reply Form
_vrf_PLAT601_Alert-2-B           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        137 Ang**3
RESPONSE: TThe DMF moleculars should be responsible for this problem??which can be confirmed through elemental analyses and TGA curve.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1956682'
loop_
_audit_author_name
_audit_author_address
'Yugang Zhang'
;soochow university
China
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ' compound 2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H8 O17 U2, C8 H20 N, C8 H20 N, H10 O5'
_chemical_formula_sum            'C34 H48 N2 O17 U2'
_chemical_formula_weight         1232.78

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8823(13)
_cell_length_b                   15.971(2)
_cell_length_c                   27.569(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.413(4)
_cell_angle_gamma                90
_cell_volume                     4349.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8772
_cell_measurement_theta_min      2.653
_cell_measurement_theta_max      27.976

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             2332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    7.505
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_T_max  0.223
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114640
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10072
_reflns_number_gt                9104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10072
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.005

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 0.63052(2) 0.73203(2) 0.44875(2) 0.01945(9) Uani 1 1 d . . . . .
U2 U 0.32842(2) 0.79366(2) 0.24276(2) 0.02593(10) Uani 1 1 d . . . . .
O17 O 0.4922(4) 0.6681(3) 0.38255(15) 0.0287(9) Uani 1 1 d . . . . .
O16 O 0.4078(5) 0.5343(3) 0.29923(16) 0.0361(10) Uani 1 1 d . . . . .
O15 O 0.4008(4) 0.6666(3) 0.27521(15) 0.0280(9) Uani 1 1 d . . . . .
O14 O 0.1180(6) 0.3390(3) 0.17416(17) 0.0447(12) Uani 1 1 d . . . . .
O13 O 0.3843(4) 0.7371(3) 0.43788(17) 0.0328(11) Uani 1 1 d . . . . .
O12 O -0.1170(4) 0.7193(3) 0.44803(17) 0.0390(12) Uani 1 1 d . . . . .
O11 O 0.1584(7) 0.7715(3) 0.11479(19) 0.0527(15) Uani 1 1 d . . . . .
O10 O -0.2319(4) 0.6547(3) 0.39200(18) 0.0417(12) Uani 1 1 d . . . . .
O9 O 0.2429(5) 0.6960(4) 0.01847(18) 0.0438(13) Uani 1 1 d . . . . .
O8 O 0.6462(5) 0.8236(3) 0.41363(17) 0.0374(10) Uani 1 1 d . . . . .
O7 O 0.1884(6) 0.4354(3) 0.22573(16) 0.0494(14) Uani 1 1 d . . . . .
O6 O 0.2908(6) 0.7192(3) 0.17293(19) 0.0450(13) Uani 1 1 d . . . . .
C18 C 0.3834(5) 0.6930(4) 0.4000(2) 0.0211(11) Uani 1 1 d . . . . .
O5 O 0.6146(5) 0.6404(3) 0.48405(16) 0.0363(10) Uani 1 1 d . . . . .
O4 O 0.4960(5) 0.8159(4) 0.2251(2) 0.0468(13) Uani 1 1 d . . . . .
C17 C 0.3618(5) 0.6042(4) 0.30132(19) 0.0244(12) Uani 1 1 d . . . . .
O3 O 0.2361(6) 0.8913(3) 0.18083(17) 0.0450(13) Uani 1 1 d . . . . .
H3A H 0.2065 0.8646 0.1575 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2504(5) 0.6674(3) 0.37711(19) 0.0196(10) Uani 1 1 d . . . . .
C15 C 0.1365(6) 0.6035(4) 0.0742(2) 0.0315(14) Uani 1 1 d . . . . .
C14 C 0.1340(7) 0.6665(4) 0.0332(2) 0.0313(13) Uani 1 1 d . . . . .
C13 C 0.2105(7) 0.7124(4) 0.1363(2) 0.0306(14) Uani 1 1 d . . . . .
C12 C 0.0040(6) 0.6091(4) 0.3419(2) 0.0331(14) Uani 1 1 d . . . . .
H12A H -0.0782 0.5880 0.3302 0.040 Uiso 1 1 calc R U . . .
O2 O 0.0240(5) 0.6830(3) 0.01247(16) 0.0400(11) Uani 1 1 d . . . . .
C11 C 0.1765(6) 0.6245(4) 0.1221(2) 0.0263(12) Uani 1 1 d . . . . .
C10 C 0.1518(8) 0.4139(4) 0.1831(2) 0.0390(16) Uani 1 1 d . . . . .
C9 C 0.1329(5) 0.6848(4) 0.4021(2) 0.0249(11) Uani 1 1 d . . . . .
H9A H 0.1376 0.7156 0.4307 0.030 Uiso 1 1 calc R U . . .
C8 C 0.0061(5) 0.6555(4) 0.3837(2) 0.0258(12) Uani 1 1 d . . . . .
C7 C 0.2406(5) 0.6217(3) 0.33354(18) 0.0203(10) Uani 1 1 d . . . . .
C6 C -0.1192(5) 0.6770(4) 0.4094(2) 0.0285(13) Uani 1 1 d . . . . .
C5 C 0.1189(6) 0.5927(4) 0.3168(2) 0.0309(13) Uani 1 1 d . . . . .
H5B H 0.1136 0.5617 0.2882 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1786(7) 0.5606(4) 0.1562(2) 0.0310(13) Uani 1 1 d . . . . .
H4B H 0.2049 0.5730 0.1880 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1432(7) 0.4795(4) 0.1448(2) 0.0331(13) Uani 1 1 d . . . . .
C2 C 0.1098(7) 0.4586(5) 0.0976(2) 0.0419(17) Uani 1 1 d . . . . .
H2A H 0.0904 0.4033 0.0895 0.050 Uiso 1 1 calc R U . . .
O1 O 0.1612(5) 0.7726(3) 0.2601(2) 0.0454(13) Uani 1 1 d . . . . .
C1 C 0.1050(8) 0.5199(5) 0.0621(2) 0.0444(18) Uani 1 1 d . . . . .
H1B H 0.0811 0.5059 0.0303 0.053 Uiso 1 1 calc R U . . .
N1 N 0.8609(6) 0.9686(6) 0.3264(3) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.2624(9) 0.6120(5) 0.5834(3) 0.070(2) Uani 1 1 d . . . . .
C15W C 0.9382(10) 1.0437(8) 0.3149(4) 0.087(4) Uani 1 1 d . . . . .
H15A H 0.9914 1.0453 0.2875 0.105 Uiso 1 1 calc R U . . .
C14W C 0.8954(11) 0.9347(11) 0.3775(4) 0.107(5) Uani 1 1 d . . . . .
H14A H 0.8484 0.8818 0.3809 0.129 Uiso 1 1 calc R U . . .
H14B H 0.8573 0.9731 0.4007 0.129 Uiso 1 1 calc R U . . .
C13W C 0.4968(10) 0.5423(7) 0.5802(4) 0.071(3) Uani 1 1 d . . . . .
H13A H 0.5487 0.4960 0.5928 0.106 Uiso 1 1 calc R U . . .
H13B H 0.4899 0.5383 0.5455 0.106 Uiso 1 1 calc R U . . .
H13C H 0.5407 0.5939 0.5891 0.106 Uiso 1 1 calc R U . . .
C12W C 0.2626(13) 0.6172(7) 0.5298(4) 0.077(3) Uani 1 1 d . . . . .
H12B H 0.3548 0.6272 0.5201 0.093 Uiso 1 1 calc R U . . .
H12C H 0.2095 0.6658 0.5200 0.093 Uiso 1 1 calc R U . . .
C11W C 0.2067(13) 0.5394(9) 0.5007(5) 0.102(4) Uani 1 1 d . . . . .
H11A H 0.2119 0.5501 0.4665 0.153 Uiso 1 1 calc R U . . .
H11B H 0.2600 0.4909 0.5089 0.153 Uiso 1 1 calc R U . . .
H11C H 0.1142 0.5296 0.5089 0.153 Uiso 1 1 calc R U . . .
C10W C 0.3617(15) 0.5404(7) 0.6002(4) 0.094(4) Uani 1 1 d . . . . .
H10A H 0.3710 0.5425 0.6353 0.113 Uiso 1 1 calc R U . . .
H10B H 0.3204 0.4871 0.5918 0.113 Uiso 1 1 calc R U . . .
C9W C 0.7077(10) 0.9797(9) 0.3271(5) 0.102(5) Uani 1 1 d . . . . .
H9WA H 0.6851 1.0210 0.3515 0.122 Uiso 1 1 calc R U . . .
H9WB H 0.6657 0.9271 0.3358 0.122 Uiso 1 1 calc R U . . .
C8W C 0.1306(15) 0.5944(13) 0.6032(6) 0.131(7) Uani 1 1 d . . . . .
H8WA H 0.1389 0.5934 0.6383 0.157 Uiso 1 1 calc R U . . .
H8WB H 0.1014 0.5393 0.5925 0.157 Uiso 1 1 calc R U . . .
C7W C 1.0378(16) 0.9209(15) 0.3919(7) 0.197(13) Uani 1 1 d . . . . .
H7WA H 1.0428 0.8997 0.4245 0.296 Uiso 1 1 calc R U . . .
H7WB H 1.0773 0.8810 0.3704 0.296 Uiso 1 1 calc R U . . .
H7WC H 1.0863 0.9728 0.3903 0.296 Uiso 1 1 calc R U . . .
C6W C 0.3261(14) 0.6941(7) 0.6035(5) 0.090(4) Uani 1 1 d . . . . .
H6WA H 0.4147 0.7015 0.5897 0.108 Uiso 1 1 calc R U . . .
H6WB H 0.2701 0.7411 0.5931 0.108 Uiso 1 1 calc R U . . .
C5W C 0.841(2) 0.8232(16) 0.2927(7) 0.184(11) Uani 1 1 d . . . . .
H5WA H 0.8782 0.7882 0.2681 0.276 Uiso 1 1 calc R U . . .
H5WB H 0.8571 0.7982 0.3239 0.276 Uiso 1 1 calc R U . . .
H5WC H 0.7450 0.8290 0.2869 0.276 Uiso 1 1 calc R U . . .
C4W C 0.9029(18) 0.9034(12) 0.2914(6) 0.134(7) Uani 1 1 d . . . . .
H4WA H 0.9690 0.9150 0.2689 0.161 Uiso 1 1 calc R U . . .
C3W C 0.9305(17) 1.1170(11) 0.3474(6) 0.140(7) Uani 1 1 d . . . . .
H3WA H 0.9862 1.1612 0.3353 0.210 Uiso 1 1 calc R U . . .
H3WB H 0.8384 1.1358 0.3486 0.210 Uiso 1 1 calc R U . . .
H3WC H 0.9620 1.1015 0.3793 0.210 Uiso 1 1 calc R U . . .
C2W C 0.6517(19) 1.0088(17) 0.2764(7) 0.210(13) Uani 1 1 d . . . . .
H2WA H 0.5553 1.0155 0.2775 0.314 Uiso 1 1 calc R U . . .
H2WB H 0.6924 1.0613 0.2680 0.314 Uiso 1 1 calc R U . . .
H2WC H 0.6730 0.9676 0.2524 0.314 Uiso 1 1 calc R U . . .
C1W C 0.3412(17) 0.6951(12) 0.6601(6) 0.139(7) Uani 1 1 d . . . . .
H1WA H 0.3810 0.7472 0.6705 0.209 Uiso 1 1 calc R U . . .
H1WB H 0.2536 0.6892 0.6740 0.209 Uiso 1 1 calc R U . . .
H1WC H 0.3983 0.6496 0.6706 0.209 Uiso 1 1 calc R U . . .
C16W C 0.0306(18) 0.6539(15) 0.5892(7) 0.180(11) Uani 1 1 d . . . . .
H16A H -0.0540 0.6392 0.6033 0.270 Uiso 1 1 calc R U . . .
H16B H 0.0578 0.7085 0.6003 0.270 Uiso 1 1 calc R U . . .
H16C H 0.0203 0.6544 0.5545 0.270 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 O8 1.763(5) . ?
U1 O5 1.767(5) . ?
U1 O10 2.434(5) 1_655 ?
U1 O13 2.445(4) . ?
U1 O17 2.474(4) . ?
U1 O9 2.479(5) 4_676 ?
U1 O2 2.475(4) 4_676 ?
U1 O12 2.504(4) 1_655 ?
U1 C18 2.828(5) . ?
U1 C14 2.835(6) 4_676 ?
U1 C6 2.864(6) 1_655 ?
U2 O1 1.763(5) . ?
U2 O4 1.773(5) . ?
U2 O6 2.286(5) . ?
U2 O15 2.324(4) . ?
U2 O7 2.432(5) 2 ?
U2 O14 2.448(5) 2 ?
U2 O3 2.470(5) . ?
U2 C10 2.808(6) 2 ?
O17 C18 1.254(6) . ?
O16 C17 1.208(8) . ?
O15 C17 1.293(7) . ?
O14 C10 1.263(8) . ?
O14 U2 2.448(5) 2_545 ?
O13 C18 1.259(7) . ?
O12 C6 1.262(7) . ?
O12 U1 2.504(4) 1_455 ?
O11 C13 1.222(8) . ?
O10 C6 1.254(7) . ?
O10 U1 2.434(5) 1_455 ?
O9 C14 1.252(8) . ?
O9 U1 2.479(5) 4_575 ?
O7 C10 1.269(8) . ?
O7 U2 2.432(5) 2_545 ?
O6 C13 1.273(8) . ?
C18 C16 1.500(7) . ?
C17 C7 1.535(7) . ?
O3 H3A 0.8200 . ?
C16 C9 1.392(7) . ?
C16 C7 1.407(7) . ?
C15 C1 1.409(9) . ?
C15 C11 1.408(8) . ?
C15 C14 1.515(8) . ?
C14 O2 1.243(8) . ?
C14 U1 2.835(6) 4_575 ?
C13 C11 1.493(9) . ?
C12 C5 1.370(8) . ?
C12 C8 1.371(8) . ?
C12 H12A 0.9300 . ?
O2 U1 2.475(4) 4_575 ?
C11 C4 1.389(8) . ?
C10 C3 1.490(9) . ?
C10 U2 2.808(6) 2_545 ?
C9 C8 1.419(8) . ?
C9 H9A 0.9300 . ?
C8 C6 1.480(8) . ?
C7 C5 1.359(8) . ?
C6 U1 2.864(6) 1_455 ?
C5 H5B 0.9300 . ?
C4 C3 1.376(9) . ?
C4 H4B 0.9300 . ?
C3 C2 1.375(8) . ?
C2 C1 1.384(9) . ?
C2 H2A 0.9300 . ?
C1 H1B 0.9300 . ?
N1 C15W 1.461(13) . ?
N1 C9W 1.525(12) . ?
N1 C14W 1.538(12) . ?
N1 C4W 1.486(18) . ?
N2 C12W 1.480(12) . ?
N2 C8W 1.452(14) . ?
N2 C6W 1.552(14) . ?
N2 C10W 1.569(15) . ?
C15W C3W 1.477(19) . ?
C15W H15A 0.9300 . ?
C14W C7W 1.469(17) . ?
C14W H14A 0.9700 . ?
C14W H14B 0.9700 . ?
C13W C10W 1.457(16) . ?
C13W H13A 0.9600 . ?
C13W H13B 0.9600 . ?
C13W H13C 0.9600 . ?
C12W C11W 1.572(16) . ?
C12W H12B 0.9700 . ?
C12W H12C 0.9700 . ?
C11W H11A 0.9600 . ?
C11W H11B 0.9600 . ?
C11W H11C 0.9600 . ?
C10W H10A 0.9700 . ?
C10W H10B 0.9700 . ?
C9W C2W 1.563(17) . ?
C9W H9WA 0.9700 . ?
C9W H9WB 0.9700 . ?
C8W C16W 1.42(3) . ?
C8W H8WA 0.9700 . ?
C8W H8WB 0.9700 . ?
C7W H7WA 0.9600 . ?
C7W H7WB 0.9600 . ?
C7W H7WC 0.9600 . ?
C6W C1W 1.565(19) . ?
C6W H6WA 0.9700 . ?
C6W H6WB 0.9700 . ?
C5W C4W 1.42(3) . ?
C5W H5WA 0.9600 . ?
C5W H5WB 0.9600 . ?
C5W H5WC 0.9600 . ?
C4W H4WA 0.9300 . ?
C3W H3WA 0.9600 . ?
C3W H3WB 0.9600 . ?
C3W H3WC 0.9600 . ?
C2W H2WA 0.9600 . ?
C2W H2WB 0.9600 . ?
C2W H2WC 0.9600 . ?
C1W H1WA 0.9600 . ?
C1W H1WB 0.9600 . ?
C1W H1WC 0.9600 . ?
C16W H16A 0.9600 . ?
C16W H16B 0.9600 . ?
C16W H16C 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
O8 U1 O5 179.9(2) . . ?
O8 U1 O10 90.6(2) . 1_655 ?
O5 U1 O10 89.6(2) . 1_655 ?
O8 U1 O13 90.34(19) . . ?
O5 U1 O13 89.6(2) . . ?
O10 U1 O13 120.50(14) 1_655 . ?
O8 U1 O17 89.54(19) . . ?
O5 U1 O17 90.53(18) . . ?
O10 U1 O17 67.87(13) 1_655 . ?
O13 U1 O17 52.65(13) . . ?
O8 U1 O9 89.8(2) . 4_676 ?
O5 U1 O9 90.1(2) . 4_676 ?
O10 U1 O9 119.15(15) 1_655 4_676 ?
O13 U1 O9 120.34(15) . 4_676 ?
O17 U1 O9 172.96(14) . 4_676 ?
O8 U1 O2 88.8(2) . 4_676 ?
O5 U1 O2 91.0(2) . 4_676 ?
O10 U1 O2 171.22(14) 1_655 4_676 ?
O13 U1 O2 68.26(14) . 4_676 ?
O17 U1 O2 120.87(13) . 4_676 ?
O9 U1 O2 52.10(15) 4_676 4_676 ?
O8 U1 O12 87.8(2) . 1_655 ?
O5 U1 O12 92.3(2) . 1_655 ?
O10 U1 O12 51.79(14) 1_655 1_655 ?
O13 U1 O12 172.02(14) . 1_655 ?
O17 U1 O12 119.55(13) . 1_655 ?
O9 U1 O12 67.43(16) 4_676 1_655 ?
O2 U1 O12 119.43(14) 4_676 1_655 ?
O8 U1 C18 90.47(19) . . ?
O5 U1 C18 89.5(2) . . ?
O10 U1 C18 94.13(15) 1_655 . ?
O13 U1 C18 26.37(15) . . ?
O17 U1 C18 26.29(14) . . ?
O9 U1 C18 146.72(15) 4_676 . ?
O2 U1 C18 94.63(15) 4_676 . ?
O12 U1 C18 145.83(14) 1_655 . ?
O8 U1 C14 88.7(2) . 4_676 ?
O5 U1 C14 91.2(2) . 4_676 ?
O10 U1 C14 145.28(17) 1_655 4_676 ?
O13 U1 C14 94.22(16) . 4_676 ?
O17 U1 C14 146.81(16) . 4_676 ?
O9 U1 C14 26.16(17) 4_676 4_676 ?
O2 U1 C14 25.95(16) 4_676 4_676 ?
O12 U1 C14 93.50(16) 1_655 4_676 ?
C18 U1 C14 120.59(17) . 4_676 ?
O8 U1 C6 87.6(2) . 1_655 ?
O5 U1 C6 92.5(2) . 1_655 ?
O10 U1 C6 25.77(15) 1_655 1_655 ?
O13 U1 C6 146.06(15) . 1_655 ?
O17 U1 C6 93.45(14) . 1_655 ?
O9 U1 C6 93.53(16) 4_676 1_655 ?
O2 U1 C6 145.46(16) 4_676 1_655 ?
O12 U1 C6 26.10(15) 1_655 1_655 ?
C18 U1 C6 119.73(16) . 1_655 ?
C14 U1 C6 119.58(18) 4_676 1_655 ?
O1 U2 O4 179.4(3) . . ?
O1 U2 O6 89.7(3) . . ?
O4 U2 O6 90.4(2) . . ?
O1 U2 O15 90.6(2) . . ?
O4 U2 O15 90.0(2) . . ?
O6 U2 O15 84.94(16) . . ?
O1 U2 O7 90.5(2) . 2 ?
O4 U2 O7 89.1(2) . 2 ?
O6 U2 O7 140.74(17) . 2 ?
O15 U2 O7 134.32(15) . 2 ?
O1 U2 O14 89.2(2) . 2 ?
O4 U2 O14 90.9(2) . 2 ?
O6 U2 O14 165.73(17) . 2 ?
O15 U2 O14 80.85(15) . 2 ?
O7 U2 O14 53.50(15) 2 2 ?
O1 U2 O3 88.6(2) . . ?
O4 U2 O3 90.9(2) . . ?
O6 U2 O3 72.35(17) . . ?
O15 U2 O3 157.28(15) . . ?
O7 U2 O3 68.40(15) 2 . ?
O14 U2 O3 121.83(15) 2 . ?
O1 U2 C10 89.0(2) . 2 ?
O4 U2 C10 90.8(2) . 2 ?
O6 U2 C10 167.44(19) . 2 ?
O15 U2 C10 107.56(17) . 2 ?
O7 U2 C10 26.82(17) 2 2 ?
O14 U2 C10 26.71(18) 2 2 ?
O3 U2 C10 95.13(18) . 2 ?
C18 O17 U1 92.8(3) . . ?
C17 O15 U2 142.5(4) . . ?
C10 O14 U2 92.7(4) . 2_545 ?
C18 O13 U1 94.0(3) . . ?
C6 O12 U1 93.1(3) . 1_455 ?
C6 O10 U1 96.6(4) . 1_455 ?
C14 O9 U1 93.0(4) . 4_575 ?
C10 O7 U2 93.4(4) . 2_545 ?
C13 O6 U2 142.9(5) . . ?
O17 C18 O13 120.5(5) . . ?
O17 C18 C16 120.2(5) . . ?
O13 C18 C16 119.3(5) . . ?
O17 C18 U1 60.9(3) . . ?
O13 C18 U1 59.6(3) . . ?
C16 C18 U1 175.6(4) . . ?
O16 C17 O15 124.6(5) . . ?
O16 C17 C7 119.7(5) . . ?
O15 C17 C7 115.5(5) . . ?
U2 O3 H3A 109.5 . . ?
C9 C16 C7 119.0(5) . . ?
C9 C16 C18 118.0(5) . . ?
C7 C16 C18 122.8(5) . . ?
C1 C15 C11 120.2(5) . . ?
C1 C15 C14 116.9(5) . . ?
C11 C15 C14 122.7(5) . . ?
O2 C14 O9 121.4(6) . . ?
O2 C14 C15 118.8(6) . . ?
O9 C14 C15 119.5(6) . . ?
O2 C14 U1 60.6(3) . 4_575 ?
O9 C14 U1 60.8(3) . 4_575 ?
C15 C14 U1 173.2(5) . 4_575 ?
O11 C13 O6 124.4(6) . . ?
O11 C13 C11 120.6(6) . . ?
O6 C13 C11 114.8(5) . . ?
C5 C12 C8 122.3(5) . . ?
C5 C12 H12A 118.9 . . ?
C8 C12 H12A 118.9 . . ?
C14 O2 U1 93.4(4) . 4_575 ?
C4 C11 C15 117.3(5) . . ?
C4 C11 C13 120.9(5) . . ?
C15 C11 C13 121.8(5) . . ?
O14 C10 O7 120.3(6) . . ?
O14 C10 C3 121.2(6) . . ?
O7 C10 C3 118.4(6) . . ?
O14 C10 U2 60.6(3) . 2_545 ?
O7 C10 U2 59.8(3) . 2_545 ?
C3 C10 U2 178.3(5) . 2_545 ?
C16 C9 C8 119.9(5) . . ?
C16 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C12 C8 C9 118.2(5) . . ?
C12 C8 C6 122.1(5) . . ?
C9 C8 C6 119.7(5) . . ?
C5 C7 C16 120.6(5) . . ?
C5 C7 C17 116.0(5) . . ?
C16 C7 C17 123.3(5) . . ?
O12 C6 O10 118.1(5) . . ?
O12 C6 C8 122.0(5) . . ?
O10 C6 C8 119.9(5) . . ?
O12 C6 U1 60.8(3) . 1_455 ?
O10 C6 U1 57.6(3) . 1_455 ?
C8 C6 U1 172.8(4) . 1_455 ?
C12 C5 C7 120.0(6) . . ?
C12 C5 H5B 120.0 . . ?
C7 C5 H5B 120.0 . . ?
C11 C4 C3 122.5(5) . . ?
C11 C4 H4B 118.7 . . ?
C3 C4 H4B 118.8 . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 C10 119.4(5) . . ?
C2 C3 C10 120.5(6) . . ?
C1 C2 C3 120.0(6) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C1 C15 119.9(6) . . ?
C2 C1 H1B 120.0 . . ?
C15 C1 H1B 120.0 . . ?
C15W N1 C9W 115.6(8) . . ?
C15W N1 C14W 112.6(9) . . ?
C9W N1 C14W 103.1(7) . . ?
C15W N1 C4W 106.1(9) . . ?
C9W N1 C4W 112.5(11) . . ?
C14W N1 C4W 106.8(12) . . ?
C12W N2 C8W 114.2(11) . . ?
C12W N2 C6W 107.4(8) . . ?
C8W N2 C6W 112.9(11) . . ?
C12W N2 C10W 108.7(8) . . ?
C8W N2 C10W 108.0(11) . . ?
C6W N2 C10W 105.4(9) . . ?
C3W C15W N1 118.8(9) . . ?
C3W C15W H15A 120.6 . . ?
N1 C15W H15A 120.6 . . ?
N1 C14W C7W 119.3(10) . . ?
N1 C14W H14A 107.5 . . ?
C7W C14W H14A 107.5 . . ?
N1 C14W H14B 107.5 . . ?
C7W C14W H14B 107.5 . . ?
H14A C14W H14B 107.0 . . ?
C10W C13W H13A 109.5 . . ?
C10W C13W H13B 109.5 . . ?
H13A C13W H13B 109.5 . . ?
C10W C13W H13C 109.5 . . ?
H13A C13W H13C 109.5 . . ?
H13B C13W H13C 109.5 . . ?
N2 C12W C11W 117.1(10) . . ?
N2 C12W H12B 108.0 . . ?
C11W C12W H12B 108.0 . . ?
N2 C12W H12C 108.0 . . ?
C11W C12W H12C 108.0 . . ?
H12B C12W H12C 107.3 . . ?
C12W C11W H11A 109.5 . . ?
C12W C11W H11B 109.5 . . ?
H11A C11W H11B 109.5 . . ?
C12W C11W H11C 109.5 . . ?
H11A C11W H11C 109.5 . . ?
H11B C11W H11C 109.5 . . ?
C13W C10W N2 116.4(9) . . ?
C13W C10W H10A 108.2 . . ?
N2 C10W H10A 108.2 . . ?
C13W C10W H10B 108.2 . . ?
N2 C10W H10B 108.2 . . ?
H10A C10W H10B 107.3 . . ?
N1 C9W C2W 110.7(11) . . ?
N1 C9W H9WA 109.5 . . ?
C2W C9W H9WA 109.5 . . ?
N1 C9W H9WB 109.5 . . ?
C2W C9W H9WB 109.5 . . ?
H9WA C9W H9WB 108.1 . . ?
N2 C8W C16W 113.2(15) . . ?
N2 C8W H8WA 108.9 . . ?
C16W C8W H8WA 108.9 . . ?
N2 C8W H8WB 108.9 . . ?
C16W C8W H8WB 108.9 . . ?
H8WA C8W H8WB 107.8 . . ?
C14W C7W H7WA 109.5 . . ?
C14W C7W H7WB 109.5 . . ?
H7WA C7W H7WB 109.5 . . ?
C14W C7W H7WC 109.5 . . ?
H7WA C7W H7WC 109.5 . . ?
H7WB C7W H7WC 109.5 . . ?
C1W C6W N2 113.1(11) . . ?
C1W C6W H6WA 108.9 . . ?
N2 C6W H6WA 109.0 . . ?
C1W C6W H6WB 109.0 . . ?
N2 C6W H6WB 109.0 . . ?
H6WA C6W H6WB 107.8 . . ?
C4W C5W H5WA 109.5 . . ?
C4W C5W H5WB 109.5 . . ?
H5WA C5W H5WB 109.5 . . ?
C4W C5W H5WC 109.5 . . ?
H5WA C5W H5WC 109.5 . . ?
H5WB C5W H5WC 109.5 . . ?
C5W C4W N1 119.2(14) . . ?
C5W C4W H4WA 120.4 . . ?
N1 C4W H4WA 120.4 . . ?
C15W C3W H3WA 109.5 . . ?
C15W C3W H3WB 109.5 . . ?
H3WA C3W H3WB 109.5 . . ?
C15W C3W H3WC 109.5 . . ?
H3WA C3W H3WC 109.5 . . ?
H3WB C3W H3WC 109.5 . . ?
C9W C2W H2WA 109.5 . . ?
C9W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
C9W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
C6W C1W H1WA 109.5 . . ?
C6W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
C6W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C8W C16W H16A 109.5 . . ?
C8W C16W H16B 109.5 . . ?
H16A C16W H16B 109.5 . . ?
C8W C16W H16C 109.5 . . ?
H16A C16W H16C 109.5 . . ?
H16B C16W H16C 109.5 . . ?

_refine_diff_density_max         3.152
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.197

# start Validation Reply Form
_vrf_PLAT602_1                   
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PROBLEM: Structure Contains Solvent Accessible VOIDS of .        156 Ang**3
RESPONSE:There are a large number of solvent molecules in the pore??which can be confirmed through elemental analyses and TGA curve.
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# end Validation Reply Form
