# 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_q
_database_code_depnum_ccdc_archive 'CCDC 1861818'
loop_
_audit_author_name
_audit_author_address
'Mahsa Armaghan'
;Science and Research Branch, Islamic Azad University
Iran
;

_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_publcif_datablock.id            {9ef112b7-5cdf-4471-948b-a6ef1e810108}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C34 H30 O8 U, 2(C2 H6 O)'
_chemical_formula_sum            '	C38 H42 O10 U'
_chemical_formula_weight         896.75

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.8016(8)
_cell_length_b                   26.772(3)
_cell_length_c                   17.7555(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.142(5)
_cell_angle_gamma                90
_cell_volume                     3702.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9278
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.71

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   0.173
_exptl_transmission_factor_max   0.233
_exptl_crystal_size_max          0.679
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.328
_exptl_absorpt_coefficient_mu    4.439
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106149
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.378
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7574
_reflns_number_gt                7144
_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-2017/1 (Sheldrick, 2017)'
_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)+(0.0180P)²+5.2527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7574
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0468
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.007
_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 0.22041(2) 0.62829(2) 0.31059(2) 0.01880(3) Uani 1 1 d . . . . .
O1 O 0.1464(4) 0.62392(8) 0.40148(13) 0.0506(6) Uani 1 1 d . . . . .
C1 C 0.1052(4) 0.42635(13) 0.02986(17) 0.0404(7) Uani 1 1 d . . . . .
H1 H 0.109763 0.415945 -0.021143 0.048 Uiso 1 1 calc R U . . .
O2 O 0.2941(4) 0.63321(9) 0.21956(13) 0.0528(7) Uani 1 1 d . . . . .
C2 C 0.1641(4) 0.47457(12) 0.05145(17) 0.0377(7) Uani 1 1 d . . . . .
H2 H 0.210006 0.495953 0.014906 0.045 Uiso 1 1 calc R U . . .
O3 O 0.0248(3) 0.56089(7) 0.26308(16) 0.0497(6) Uani 1 1 d . . . . .
C3 C 0.1557(3) 0.49068(10) 0.12378(16) 0.0294(6) Uani 1 1 d . . . . .
H3 H 0.194023 0.523358 0.137047 0.035 Uiso 1 1 calc R U . . .
O4 O 0.2705(3) 0.53587(8) 0.30696(16) 0.0552(7) Uani 1 1 d . . . . .
C4 C 0.0899(3) 0.45887(9) 0.18003(15) 0.0239(5) Uani 1 1 d . . . . .
O5 O 0.1753(3) 0.72073(8) 0.30639(17) 0.0575(8) Uani 1 1 d . . . . .
C5 C 0.0782(3) 0.47377(9) 0.25511(15) 0.0239(5) Uani 1 1 d . . . . .
O6 O 0.4174(3) 0.69637(7) 0.35664(14) 0.0425(6) Uani 1 1 d . . . . .
C6 C 0.0160(3) 0.44159(10) 0.30971(16) 0.0278(6) Uani 1 1 d . . . . .
O7 O -0.0677(3) 0.65455(8) 0.26865(17) 0.0539(7) Uani 1 1 d . . . . .
H7O H -0.118385 0.670455 0.309781 0.064(13) Uiso 1 1 calc R . . A 1
C7 C 0.0017(4) 0.45599(12) 0.38626(18) 0.0415(7) Uani 1 1 d . . . . .
H7 H 0.035083 0.488660 0.401924 0.050 Uiso 1 1 calc R U . . .
O8 O 0.5054(3) 0.60165(8) 0.35486(14) 0.0424(5) Uani 1 1 d . . . . .
H8OA H 0.602036 0.602052 0.324546 0.064 Uiso 0.593(16) 1 calc R U P B 1
H8OB H 0.566398 0.586824 0.315744 0.064 Uiso 0.407(16) 1 calc R U P B 2
C8 C -0.0591(5) 0.42355(15) 0.4371(2) 0.0571(10) Uani 1 1 d . . . . .
H8 H -0.067906 0.433964 0.487917 0.068 Uiso 1 1 calc R U . . .
O9 O 0.7675(4) 0.71177(15) 0.3534(3) 0.134(2) Uani 1 1 d . . . . .
H9O H 0.659695 0.711338 0.350309 0.160 Uiso 1 1 calc R U . . .
C9 C -0.1097(5) 0.37456(13) 0.4160(2) 0.0548(10) Uani 1 1 d . . . . .
H9 H -0.151697 0.352359 0.452449 0.066 Uiso 1 1 calc R U . . .
O10 O -0.3216(3) 0.54369(10) 0.27091(18) 0.0627(8) Uani 1 1 d . . . . .
H10O H -0.217088 0.550067 0.266994 0.094 Uiso 1 1 calc R U . . .
C10 C -0.0981(4) 0.35932(12) 0.34342(19) 0.0418(7) Uani 1 1 d . . . . .
H10 H -0.131726 0.326324 0.329598 0.050 Uiso 1 1 calc R U . . .
C11 C -0.0360(3) 0.39217(10) 0.28756(17) 0.0298(6) Uani 1 1 d . . . . .
C12 C -0.0267(3) 0.37762(10) 0.21261(17) 0.0299(6) Uani 1 1 d . . . . .
H12 H -0.062553 0.344918 0.198191 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0336(3) 0.40948(10) 0.15836(16) 0.0270(6) Uani 1 1 d . . . . .
C14 C 0.0427(4) 0.39507(11) 0.08132(17) 0.0348(6) Uani 1 1 d . . . . .
H14 H 0.003937 0.362813 0.065917 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5287(4) 0.80034(12) 0.14378(17) 0.0381(7) Uani 1 1 d . . . . .
H15 H 0.534619 0.782117 0.098081 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5922(4) 0.84968(12) 0.14780(17) 0.0378(7) Uani 1 1 d . . . . .
H16 H 0.639739 0.864272 0.104856 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5858(4) 0.87651(11) 0.21252(16) 0.0321(6) Uani 1 1 d . . . . .
H17 H 0.628464 0.909749 0.214441 0.038 Uiso 1 1 calc R U . . .
C18 C 0.5154(3) 0.85507(10) 0.27770(15) 0.0243(5) Uani 1 1 d . . . . .
C19 C 0.5124(3) 0.88123(10) 0.34568(15) 0.0259(5) Uani 1 1 d . . . . .
H19 H 0.558373 0.914068 0.348734 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4435(3) 0.86024(10) 0.40899(15) 0.0252(5) Uani 1 1 d . . . . .
C21 C 0.4380(4) 0.88722(11) 0.47833(16) 0.0342(6) Uani 1 1 d . . . . .
H21 H 0.482605 0.920215 0.481751 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3695(4) 0.86598(13) 0.53934(17) 0.0403(7) Uani 1 1 d . . . . .
H22 H 0.365353 0.884464 0.584879 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3046(4) 0.81682(12) 0.53588(17) 0.0375(7) Uani 1 1 d . . . . .
H23 H 0.257866 0.802545 0.579241 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3078(3) 0.78967(11) 0.47154(16) 0.0312(6) Uani 1 1 d . . . . .
H24 H 0.263825 0.756579 0.470252 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3772(3) 0.81057(9) 0.40553(15) 0.0233(5) Uani 1 1 d . . . . .
C26 C 0.3829(3) 0.78394(9) 0.33757(15) 0.0224(5) Uani 1 1 d . . . . .
C27 C 0.4507(3) 0.80517(9) 0.27342(15) 0.0235(5) Uani 1 1 d . . . . .
C28 C 0.4597(3) 0.77848(11) 0.20382(16) 0.0306(6) Uani 1 1 d . . . . .
H28 H 0.416958 0.745301 0.199790 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3207(3) 0.73120(9) 0.33364(15) 0.0248(5) Uani 1 1 d . . . . .
C30 C 0.1285(3) 0.52588(9) 0.27661(15) 0.0247(5) Uani 1 1 d . . . . .
C35 C 0.8259(5) 0.75512(15) 0.3947(3) 0.0694(13) Uani 1 1 d . . . . .
H35A H 0.944532 0.763431 0.381960 0.083 Uiso 1 1 calc R U . . .
H35B H 0.751207 0.783972 0.381052 0.083 Uiso 1 1 calc R U . . .
C36 C 0.8216(8) 0.7453(3) 0.4730(4) 0.139(3) Uani 1 1 d . . . . .
H36A H 0.704999 0.735633 0.484897 0.208 Uiso 1 1 calc R U . . .
H36B H 0.855297 0.775475 0.501427 0.208 Uiso 1 1 calc R U . . .
H36C H 0.901362 0.718164 0.486782 0.208 Uiso 1 1 calc R U . . .
C37 C -0.3711(4) 0.50380(12) 0.22152(19) 0.0397(7) Uani 1 1 d . . . . .
H37A H -0.493276 0.495642 0.227688 0.048 Uiso 1 1 calc R U . . .
H37B H -0.302126 0.473840 0.235589 0.048 Uiso 1 1 calc R U . . .
C38 C -0.3470(5) 0.51625(16) 0.1407(2) 0.0605(11) Uani 1 1 d . . . . .
H38A H -0.382583 0.487773 0.108876 0.091 Uiso 1 1 calc R U . . .
H38B H -0.416879 0.545473 0.126168 0.091 Uiso 1 1 calc R U . . .
H38C H -0.225739 0.523672 0.134069 0.091 Uiso 1 1 calc R U . . .
C31A C -0.1777(18) 0.6550(5) 0.2118(9) 0.0732(13) Uani 0.357(5) 1 d . . P C 1
H31A H -0.297117 0.655313 0.227939 0.088 Uiso 0.357(5) 1 calc R U P C 1
H31B H -0.161865 0.626277 0.177810 0.088 Uiso 0.357(5) 1 calc R U P C 1
C33A C 0.513(2) 0.5825(6) 0.4444(6) 0.060(4) Uani 0.407(16) 1 d . . P B 1
H33A H 0.477421 0.610184 0.477122 0.072 Uiso 0.407(16) 1 calc R U P B 1
H33B H 0.431999 0.554483 0.449706 0.072 Uiso 0.407(16) 1 calc R U P B 1
C32B C -0.1328(17) 0.7023(5) 0.1763(8) 0.0732(13) Uani 0.357(5) 1 d . . P C 1
H32A H -0.191967 0.704678 0.126261 0.110 Uiso 0.357(5) 1 calc R U P C 1
H32B H -0.008445 0.703706 0.171161 0.110 Uiso 0.357(5) 1 calc R U P C 1
H32C H -0.167964 0.730242 0.207629 0.110 Uiso 0.357(5) 1 calc R U P C 1
C34A C 0.682(3) 0.5668(6) 0.4681(7) 0.086(6) Uani 0.407(16) 1 d . . P B 1
H34A H 0.712746 0.537452 0.438931 0.129 Uiso 0.407(16) 1 calc R U P B 1
H34B H 0.685040 0.558289 0.521863 0.129 Uiso 0.407(16) 1 calc R U P B 1
H34C H 0.762956 0.593909 0.459938 0.129 Uiso 0.407(16) 1 calc R U P B 1
C33 C 0.6006(11) 0.6026(2) 0.4218(4) 0.043(2) Uani 0.593(16) 1 d . . P B 2
H33C H 0.566972 0.631305 0.452808 0.052 Uiso 0.593(16) 1 calc R U P B 2
H33D H 0.724344 0.605441 0.412816 0.052 Uiso 0.593(16) 1 calc R U P B 2
C34 C 0.5641(14) 0.5532(3) 0.4620(4) 0.061(3) Uani 0.593(16) 1 d . . P B 2
H34D H 0.439876 0.548757 0.464493 0.092 Uiso 0.593(16) 1 calc R U P B 2
H34E H 0.617689 0.553911 0.513244 0.092 Uiso 0.593(16) 1 calc R U P B 2
H34F H 0.611596 0.525337 0.433975 0.092 Uiso 0.593(16) 1 calc R U P B 2
C32A C -0.2706(9) 0.6652(3) 0.1555(4) 0.0732(13) Uani 0.643(5) 1 d . . P C 2
H32D H -0.335748 0.688434 0.185624 0.110 Uiso 0.643(5) 1 calc R U P C 2
H32E H -0.313532 0.631179 0.162159 0.110 Uiso 0.643(5) 1 calc R U P C 2
H32F H -0.284447 0.674536 0.102137 0.110 Uiso 0.643(5) 1 calc R U P C 2
C31B C -0.0980(10) 0.6673(3) 0.1790(5) 0.0732(13) Uani 0.643(5) 1 d . . P C 2
H31C H -0.053223 0.701158 0.169153 0.088 Uiso 0.643(5) 1 calc R U P C 2
H31D H -0.033081 0.643171 0.149384 0.088 Uiso 0.643(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
U1 O1 1.747(2) . ?
U1 O2 1.750(2) . ?
U1 O8 2.4246(19) . ?
U1 O7 2.433(2) . ?
U1 O3 2.481(2) . ?
U1 O6 2.4931(19) . ?
U1 O5 2.500(2) . ?
U1 O4 2.506(2) . ?
U1 C29 2.887(3) . ?
U1 C30 2.889(3) . ?
C1 C14 1.350(4) . ?
C1 C2 1.416(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.360(4) . ?
C2 H2 0.9500 . ?
O3 C30 1.253(3) . ?
C3 C4 1.429(4) . ?
C3 H3 0.9500 . ?
O4 C30 1.235(3) . ?
C4 C5 1.399(4) . ?
C4 C13 1.439(4) . ?
O5 C29 1.240(3) . ?
C5 C6 1.403(4) . ?
C5 C30 1.493(3) . ?
O6 C29 1.254(3) . ?
C6 C7 1.423(4) . ?
C6 C11 1.432(4) . ?
O7 C31A 1.289(13) . ?
O7 C31B 1.633(8) . ?
O7 H7O 0.9500 . ?
C7 C8 1.357(5) . ?
C7 H7 0.9500 . ?
O8 C33 1.367(6) . ?
O8 C33A 1.669(13) . ?
O8 H8OA 0.9500 . ?
O8 H8OB 0.9500 . ?
C8 C9 1.414(5) . ?
C8 H8 0.9500 . ?
O9 C35 1.434(5) . ?
O9 H9O 0.8400 . ?
C9 C10 1.360(5) . ?
C9 H9 0.9500 . ?
O10 C37 1.422(4) . ?
O10 H10O 0.8400 . ?
C10 C11 1.430(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.427(4) . ?
C14 H14 0.9500 . ?
C15 C28 1.354(4) . ?
C15 C16 1.411(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.358(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(4) . ?
C18 C27 1.428(4) . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 C25 1.427(4) . ?
C20 C21 1.430(4) . ?
C21 C22 1.359(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.355(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.431(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(4) . ?
C26 C27 1.402(4) . ?
C26 C29 1.493(3) . ?
C27 C28 1.432(4) . ?
C28 H28 0.9500 . ?
C35 C36 1.416(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.495(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31A C32B 1.465(19) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C33A C34A 1.42(2) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C33 C34 1.537(13) . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C32A C31B 1.389(10) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 179.51(11) . . ?
O1 U1 O8 91.40(11) . . ?
O2 U1 O8 88.83(12) . . ?
O1 U1 O7 87.45(12) . . ?
O2 U1 O7 92.32(12) . . ?
O8 U1 O7 178.83(9) . . ?
O1 U1 O3 92.13(10) . . ?
O2 U1 O3 88.15(10) . . ?
O8 U1 O3 115.61(7) . . ?
O7 U1 O3 64.23(7) . . ?
O1 U1 O6 88.57(10) . . ?
O2 U1 O6 91.15(10) . . ?
O8 U1 O6 64.58(6) . . ?
O7 U1 O6 115.59(7) . . ?
O3 U1 O6 179.27(9) . . ?
O1 U1 O5 92.34(10) . . ?
O2 U1 O5 87.18(11) . . ?
O8 U1 O5 115.20(7) . . ?
O7 U1 O5 65.09(7) . . ?
O3 U1 O5 128.82(7) . . ?
O6 U1 O5 50.90(6) . . ?
O1 U1 O4 91.01(10) . . ?
O2 U1 O4 89.48(11) . . ?
O8 U1 O4 64.94(7) . . ?
O7 U1 O4 114.84(7) . . ?
O3 U1 O4 50.74(7) . . ?
O6 U1 O4 129.49(7) . . ?
O5 U1 O4 176.65(10) . . ?
O1 U1 C29 91.93(9) . . ?
O2 U1 C29 87.65(9) . . ?
O8 U1 C29 89.90(7) . . ?
O7 U1 C29 90.36(7) . . ?
O3 U1 C29 154.04(7) . . ?
O6 U1 C29 25.63(7) . . ?
O5 U1 C29 25.34(7) . . ?
O4 U1 C29 154.73(7) . . ?
O1 U1 C30 92.21(9) . . ?
O2 U1 C30 88.22(9) . . ?
O8 U1 C30 90.07(7) . . ?
O7 U1 C30 89.75(7) . . ?
O3 U1 C30 25.55(7) . . ?
O6 U1 C30 154.66(7) . . ?
O5 U1 C30 154.18(7) . . ?
O4 U1 C30 25.19(7) . . ?
C29 U1 C30 175.86(7) . . ?
C14 C1 C2 120.4(3) . . ?
C14 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C30 O3 U1 95.76(16) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C30 O4 U1 95.03(16) . . ?
C5 C4 C3 122.7(2) . . ?
C5 C4 C13 118.8(2) . . ?
C3 C4 C13 118.5(2) . . ?
C29 O5 U1 95.05(16) . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 C30 118.7(2) . . ?
C6 C5 C30 119.5(2) . . ?
C29 O6 U1 95.03(15) . . ?
C5 C6 C7 122.8(3) . . ?
C5 C6 C11 118.7(2) . . ?
C7 C6 C11 118.5(3) . . ?
C31A O7 U1 143.8(8) . . ?
C31B O7 U1 116.2(3) . . ?
C31A O7 H7O 108.1 . . ?
U1 O7 H7O 108.1 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C33 O8 U1 136.2(4) . . ?
C33A O8 U1 112.6(5) . . ?
C33A O8 H8OA 123.7 . . ?
U1 O8 H8OA 123.7 . . ?
C33 O8 H8OB 111.9 . . ?
U1 O8 H8OB 111.9 . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C35 O9 H9O 109.5 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C37 O10 H10O 109.5 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 C6 119.5(3) . . ?
C10 C11 C6 118.6(3) . . ?
C13 C12 C11 121.9(2) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 122.4(3) . . ?
C12 C13 C4 119.3(2) . . ?
C14 C13 C4 118.3(3) . . ?
C1 C14 C13 121.3(3) . . ?
C1 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C28 C15 C16 121.2(3) . . ?
C28 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C27 119.5(2) . . ?
C19 C18 C17 121.6(2) . . ?
C27 C18 C17 118.9(2) . . ?
C20 C19 C18 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C25 119.8(2) . . ?
C19 C20 C21 121.5(2) . . ?
C25 C20 C21 118.7(2) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C20 118.8(2) . . ?
C26 C25 C24 122.4(2) . . ?
C20 C25 C24 118.8(2) . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 C29 118.8(2) . . ?
C25 C26 C29 119.6(2) . . ?
C26 C27 C18 118.9(2) . . ?
C26 C27 C28 122.5(2) . . ?
C18 C27 C28 118.6(2) . . ?
C15 C28 C27 120.3(3) . . ?
C15 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O5 C29 O6 118.7(2) . . ?
O5 C29 C26 121.3(2) . . ?
O6 C29 C26 120.0(2) . . ?
O5 C29 U1 59.61(14) . . ?
O6 C29 U1 59.34(13) . . ?
C26 C29 U1 173.57(19) . . ?
O4 C30 O3 118.4(2) . . ?
O4 C30 C5 122.1(2) . . ?
O3 C30 C5 119.5(2) . . ?
O4 C30 U1 59.78(14) . . ?
O3 C30 U1 58.69(14) . . ?
C5 C30 U1 177.11(19) . . ?
C36 C35 O9 109.2(5) . . ?
C36 C35 H35A 109.8 . . ?
O9 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
O9 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O10 C37 C38 112.4(3) . . ?
O10 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
O10 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C31A C32B 100.5(11) . . ?
O7 C31A H31A 111.7 . . ?
C32B C31A H31A 111.7 . . ?
O7 C31A H31B 111.7 . . ?
C32B C31A H31B 111.7 . . ?
H31A C31A H31B 109.4 . . ?
C34A C33A O8 110.9(13) . . ?
C34A C33A H33A 109.4 . . ?
O8 C33A H33A 109.4 . . ?
C34A C33A H33B 109.4 . . ?
O8 C33A H33B 109.4 . . ?
H33A C33A H33B 108.0 . . ?
C31A C32B H32A 109.5 . . ?
C31A C32B H32B 109.5 . . ?
H32A C32B H32B 109.5 . . ?
C31A C32B H32C 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O8 C33 C34 106.5(7) . . ?
O8 C33 H33C 110.4 . . ?
C34 C33 H33C 110.4 . . ?
O8 C33 H33D 110.4 . . ?
C34 C33 H33D 110.4 . . ?
H33C C33 H33D 108.6 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C31B C32A H32D 109.5 . . ?
C31B C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31B C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C32A C31B O7 111.7(6) . . ?
C32A C31B H31C 109.3 . . ?
O7 C31B H31C 109.3 . . ?
C32A C31B H31D 109.3 . . ?
O7 C31B H31D 109.3 . . ?
H31C C31B H31D 107.9 . . ?

_refine_diff_density_max         0.802
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.072


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_q_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1861820'
loop_
_audit_author_name
_audit_author_address
'Mahsa Armaghan'
;Science and Research Branch, Islamic Azad University
Iran
;

_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_publcif_datablock.id            {4f0bafee-53b9-4651-a455-cc265de8cf69}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H40 O14 U2'
_chemical_formula_weight         1172.74

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.9252(7)
_cell_length_b                   9.2387(7)
_cell_length_c                   12.1717(9)
_cell_angle_alpha                68.676(3)
_cell_angle_beta                 85.383(3)
_cell_angle_gamma                84.565(3)
_cell_volume                     929.58(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.78

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   0.363
_exptl_transmission_factor_max   0.645
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    8.767
_shelx_estimated_absorpt_T_min   0.273
_shelx_estimated_absorpt_T_max   0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADBAS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19541
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.798
_diffrn_reflns_theta_max         27.811
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4372
_reflns_number_gt                4267
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0278P)²+0.9583P] 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_number_reflns         4372
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.63472(2) 0.34647(2) 0.46738(2) 0.01187(4) Uani 1 1 d . . . . .
O1 O 0.8081(2) 0.1958(3) 0.37103(18) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.7959(3) 0.3017(3) 0.2695(2) 0.0156(5) Uani 1 1 d . . . . .
O2 O 0.6979(2) 0.4143(2) 0.25550(17) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.9003(3) 0.2945(3) 0.1697(2) 0.0143(5) Uani 1 1 d . . . . .
O3 O 0.7931(2) 0.4414(3) 0.4777(2) 0.0208(4) Uani 1 1 d . . . . .
C3 C 0.8516(3) 0.2363(3) 0.0886(2) 0.0184(5) Uani 1 1 d . . . . .
O4 O 0.4824(2) 0.2414(3) 0.4610(2) 0.0221(4) Uani 1 1 d . . . . .
C4 C 0.7049(4) 0.1836(4) 0.0970(3) 0.0262(6) Uani 1 1 d . . . . .
H4 H 0.635888 0.188249 0.159446 0.031 Uiso 1 1 calc R U . . .
O5 O 0.7305(2) 0.1180(2) 0.62218(18) 0.0168(4) Uani 1 1 d . . . . .
C5 C 0.6622(5) 0.1264(5) 0.0166(4) 0.0407(9) Uani 1 1 d . . . . .
H5 H 0.563720 0.092220 0.023027 0.049 Uiso 1 1 calc R U . . .
O6 O 0.4991(2) 0.4120(2) 0.61609(17) 0.0168(4) Uani 1 1 d . . . . .
C6 C 0.7636(6) 0.1179(5) -0.0762(4) 0.0465(11) Uani 1 1 d . . . . .
H6 H 0.732874 0.076681 -0.131214 0.056 Uiso 1 1 calc R U . . .
O7 O 0.0161(3) 0.0715(3) 0.6225(4) 0.0582(10) Uani 1 1 d . . . . .
H7A H 0.064369 -0.011047 0.622294 0.087 Uiso 1 1 calc R U . . .
C7 C 0.9026(6) 0.1669(5) -0.0880(3) 0.0409(10) Uani 1 1 d . . . . .
H7 H 0.968419 0.160881 -0.151797 0.049 Uiso 1 1 calc R U . . .
C8 C 0.9541(4) 0.2286(4) -0.0060(3) 0.0246(6) Uani 1 1 d . . . . .
C9 C 1.0982(4) 0.2776(4) -0.0144(3) 0.0286(7) Uani 1 1 d . . . . .
H9 H 1.165487 0.272256 -0.077644 0.034 Uiso 1 1 calc R U . . .
C10 C 1.1470(3) 0.3342(4) 0.0670(3) 0.0250(7) Uani 1 1 d . . . . .
C11 C 1.2958(4) 0.3824(5) 0.0608(4) 0.0396(10) Uani 1 1 d . . . . .
H11 H 1.364729 0.377478 -0.001682 0.048 Uiso 1 1 calc R U . . .
C12 C 1.3401(4) 0.4349(5) 0.1420(4) 0.0452(12) Uani 1 1 d . . . . .
H12 H 1.440601 0.463483 0.137146 0.054 Uiso 1 1 calc R U . . .
C13 C 1.2398(4) 0.4481(4) 0.2343(4) 0.0365(9) Uani 1 1 d . . . . .
H13 H 1.272464 0.487838 0.289494 0.044 Uiso 1 1 calc R U . . .
C14 C 1.0964(3) 0.4040(4) 0.2445(3) 0.0241(6) Uani 1 1 d . . . . .
H14 H 1.029619 0.413091 0.306850 0.029 Uiso 1 1 calc R U . . .
C15 C 1.0456(3) 0.3443(3) 0.1621(2) 0.0179(5) Uani 1 1 d . . . . .
C16 C 0.4386(4) 0.2916(4) 0.7171(3) 0.0243(7) Uani 1 1 d . . . . .
H16A H 0.460342 0.190855 0.707450 0.036 Uiso 1 1 calc R U . . .
H16B H 0.329293 0.312566 0.724819 0.036 Uiso 1 1 calc R U . . .
H16C H 0.484719 0.289197 0.788228 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6733(4) -0.0332(4) 0.6589(3) 0.0291(7) Uani 1 1 d . . . . .
H17A H 0.563854 -0.021922 0.651686 0.044 Uiso 1 1 calc R U . . .
H17B H 0.696541 -0.091979 0.741328 0.044 Uiso 1 1 calc R U . . .
H17C H 0.720349 -0.088993 0.608812 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1119(4) 0.1864(5) 0.5951(5) 0.0497(11) Uani 1 1 d . . . . .
H18A H 0.060266 0.276205 0.610301 0.074 Uiso 1 1 calc R U . . .
H18B H 0.144776 0.217529 0.511455 0.074 Uiso 1 1 calc R U . . .
H18C H 0.199740 0.148518 0.643743 0.074 Uiso 1 1 calc R U . . .
H20 H 0.821(6) 0.098(6) 0.626(4) 0.049(14) Uiso 1 1 d . . . . .


_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 O4 1.766(2) . ?
U1 O3 1.769(2) . ?
U1 O6 2.3264(19) . ?
U1 O6 2.341(2) 2_666 ?
U1 O5 2.400(2) . ?
U1 O2 2.453(2) . ?
U1 O1 2.489(2) . ?
U1 C1 2.845(3) . ?
U1 U1 3.8078(3) 2_666 ?
O1 C1 1.273(3) . ?
C1 O2 1.264(3) . ?
C1 C2 1.487(4) . ?
C2 C3 1.397(4) . ?
C2 C15 1.401(4) . ?
C3 C4 1.423(4) . ?
C3 C8 1.431(4) . ?
C4 C5 1.362(5) . ?
C4 H4 0.9500 . ?
O5 C17 1.434(4) . ?
O5 H20 0.82(5) . ?
C5 C6 1.409(7) . ?
C5 H5 0.9500 . ?
O6 C16 1.433(3) . ?
C6 C7 1.340(7) . ?
C6 H6 0.9500 . ?
O7 C18 1.355(5) . ?
O7 H7A 0.8400 . ?
C7 C8 1.439(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(5) . ?
C9 C10 1.391(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.428(5) . ?
C10 C15 1.436(4) . ?
C11 C12 1.348(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.412(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.428(4) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
O4 U1 O3 176.73(9) . . ?
O4 U1 O6 88.56(9) . . ?
O3 U1 O6 92.43(9) . . ?
O4 U1 O6 93.14(9) . 2_666 ?
O3 U1 O6 90.12(9) . 2_666 ?
O6 U1 O6 70.67(8) . 2_666 ?
O4 U1 O5 88.43(9) . . ?
O3 U1 O5 88.53(9) . . ?
O6 U1 O5 86.35(7) . . ?
O6 U1 O5 156.90(7) 2_666 . ?
O4 U1 O2 91.79(9) . . ?
O3 U1 O2 89.03(9) . . ?
O6 U1 O2 147.85(7) . . ?
O6 U1 O2 77.22(7) 2_666 . ?
O5 U1 O2 125.80(7) . . ?
O4 U1 O1 90.68(9) . . ?
O3 U1 O1 87.31(9) . . ?
O6 U1 O1 159.51(7) . . ?
O6 U1 O1 129.81(7) 2_666 . ?
O5 U1 O1 73.16(7) . . ?
O2 U1 O1 52.64(7) . . ?
O4 U1 C1 93.76(9) . . ?
O3 U1 C1 85.58(9) . . ?
O6 U1 C1 173.67(8) . . ?
O6 U1 C1 103.29(7) 2_666 . ?
O5 U1 C1 99.60(8) . . ?
O2 U1 C1 26.30(7) . . ?
O1 U1 C1 26.54(7) . . ?
O4 U1 U1 91.05(8) . 2_666 ?
O3 U1 U1 91.56(7) . 2_666 ?
O6 U1 U1 35.46(5) . 2_666 ?
O6 U1 U1 35.21(5) 2_666 2_666 ?
O5 U1 U1 121.78(5) . 2_666 ?
O2 U1 U1 112.41(5) . 2_666 ?
O1 U1 U1 165.00(5) . 2_666 ?
C1 U1 U1 138.46(6) . 2_666 ?
C1 O1 U1 92.53(16) . . ?
O2 C1 O1 119.5(2) . . ?
O2 C1 C2 120.8(3) . . ?
O1 C1 C2 119.7(2) . . ?
O2 C1 U1 59.28(14) . . ?
O1 C1 U1 60.93(14) . . ?
C2 C1 U1 170.0(2) . . ?
C1 O2 U1 94.43(16) . . ?
C3 C2 C15 122.5(3) . . ?
C3 C2 C1 119.3(2) . . ?
C15 C2 C1 118.3(3) . . ?
C2 C3 C4 122.6(3) . . ?
C2 C3 C8 118.5(3) . . ?
C4 C3 C8 118.9(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C17 O5 U1 125.46(19) . . ?
C17 O5 H20 103(4) . . ?
U1 O5 H20 119(3) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C16 O6 U1 119.56(18) . . ?
C16 O6 U1 121.22(17) . 2_666 ?
U1 O6 U1 109.33(8) . 2_666 ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C18 O7 H7A 109.5 . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C3 119.6(3) . . ?
C9 C8 C7 122.7(3) . . ?
C3 C8 C7 117.7(3) . . ?
C8 C9 C10 121.9(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 122.6(3) . . ?
C9 C10 C15 119.5(3) . . ?
C11 C10 C15 117.9(3) . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C2 C15 C14 122.9(3) . . ?
C2 C15 C10 118.1(3) . . ?
C14 C15 C10 119.0(3) . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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 O1 C1 O2 -9.5(3) . . . . ?
U1 O1 C1 C2 168.5(2) . . . . ?
O1 C1 O2 U1 9.6(3) . . . . ?
C2 C1 O2 U1 -168.3(2) . . . . ?
O2 C1 C2 C3 -82.7(4) . . . . ?
O1 C1 C2 C3 99.3(3) . . . . ?
U1 C1 C2 C3 -170.1(10) . . . . ?
O2 C1 C2 C15 98.4(3) . . . . ?
O1 C1 C2 C15 -79.6(4) . . . . ?
U1 C1 C2 C15 10.9(13) . . . . ?
C15 C2 C3 C4 179.1(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C15 C2 C3 C8 -0.4(4) . . . . ?
C1 C2 C3 C8 -179.3(3) . . . . ?
C2 C3 C4 C5 -179.5(3) . . . . ?
C8 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C2 C3 C8 C9 0.4(4) . . . . ?
C4 C3 C8 C9 -179.1(3) . . . . ?
C2 C3 C8 C7 179.4(3) . . . . ?
C4 C3 C8 C7 -0.1(4) . . . . ?
C6 C7 C8 C9 178.7(3) . . . . ?
C6 C7 C8 C3 -0.2(5) . . . . ?
C3 C8 C9 C10 0.1(5) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C8 C9 C10 C11 178.9(3) . . . . ?
C8 C9 C10 C15 -0.7(5) . . . . ?
C9 C10 C11 C12 -179.1(3) . . . . ?
C15 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C13 -1.8(6) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C3 C2 C15 C14 179.9(3) . . . . ?
C1 C2 C15 C14 -1.2(4) . . . . ?
C3 C2 C15 C10 -0.1(4) . . . . ?
C1 C2 C15 C10 178.8(3) . . . . ?
C13 C14 C15 C2 178.8(3) . . . . ?
C13 C14 C15 C10 -1.2(4) . . . . ?
C9 C10 C15 C2 0.7(4) . . . . ?
C11 C10 C15 C2 -178.9(3) . . . . ?
C9 C10 C15 C14 -179.4(3) . . . . ?
C11 C10 C15 C14 1.1(4) . . . . ?

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
O7 H7A O1 0.84 1.94 2.776(3) 174.2 2_656 yes
O5 H20 O7 0.82(5) 1.73(5) 2.545(3) 174(5) 1_655 yes

_refine_diff_density_max         1.337
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.134


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_mo_TOK_mahsa_UO2anthracene_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1861821'
loop_
_audit_author_name
_audit_author_address
'Mahsa Armaghan'
;Science and Research Branch, Islamic Azad University
Iran
;

_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_publcif_datablock.id            {3008d4d3-a4eb-45d0-a607-ebcbe96b5751}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H44 O14 U2, 2(H2 O)'
_chemical_formula_sum            'C62 H48 O16 U2'
_chemical_formula_weight         1525.06

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.6301(6)
_cell_length_b                   11.9054(7)
_cell_length_c                   11.9924(7)
_cell_angle_alpha                110.639(3)
_cell_angle_beta                 100.789(3)
_cell_angle_gamma                98.333(3)
_cell_volume                     1357.98(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.66

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.028
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24898
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_max         27.906
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6212
_reflns_number_gt                5800
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0174P)²+0.7635P] 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_number_reflns         6212
_refine_ls_number_parameters     374
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0171
_refine_ls_wR_factor_ref         0.0386
_refine_ls_wR_factor_gt          0.0377
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.44799(2) 0.39315(2) 0.15075(2) 0.01294(3) Uani 1 1 d . . . . .
O1 O 0.2370(2) 0.25058(16) 0.08564(16) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.2511(3) 0.2248(2) 0.1799(2) 0.0157(5) Uani 1 1 d . . . . .
H1A H 0.579(3) 0.717(3) 0.572(2) 0.039(10) Uiso 1 1 d D . . . .
H1B H 0.540(4) 0.767(2) 0.493(3) 0.053(11) Uiso 1 1 d D . . . .
O2 O 0.34329(19) 0.29433(15) 0.27451(14) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.1646(3) 0.1106(2) 0.17368(19) 0.0153(5) Uani 1 1 d . . . . .
O3 O 0.5316(2) 0.27264(15) 0.12593(16) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.2141(3) 0.0041(2) 0.1512(2) 0.0162(5) Uani 1 1 d . . . . .
H3 H 0.569(4) 0.565(4) 0.394(4) 0.059(13) Uiso 1 1 d . . . . .
O4 O 0.3702(2) 0.51774(15) 0.18107(16) 0.0236(4) Uani 1 1 d . . . . .
C4 C 0.3448(3) 0.0006(2) 0.1400(2) 0.0203(5) Uani 1 1 d . . . . .
H4 H 0.402904 0.073744 0.149410 0.024 Uiso 1 1 calc R U . . .
O5 O 0.5800(2) 0.50189(18) 0.35631(16) 0.0255(4) Uani 1 1 d . . . . .
C5 C 0.3877(3) -0.1054(2) 0.1163(2) 0.0238(6) Uani 1 1 d . . . . .
H5 H 0.474995 -0.105703 0.108569 0.029 Uiso 1 1 calc R U . . .
O6 O 0.61945(19) 0.50474(15) 0.11173(15) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.3030(3) -0.2160(2) 0.1029(2) 0.0261(6) Uani 1 1 d . . . . .
H6 H 0.334042 -0.289637 0.086521 0.031 Uiso 1 1 calc R U . . .
O7 O 0.6365(2) 0.66968(15) 0.06397(14) 0.0241(4) Uani 1 1 d . . . . .
C7 C 0.1785(3) -0.2169(2) 0.1133(2) 0.0237(6) Uani 1 1 d . . . . .
H7 H 0.123684 -0.291186 0.105479 0.028 Uiso 1 1 calc R U . . .
O8 O 0.5330(3) 0.7016(2) 0.50337(18) 0.0376(5) Uani 1 1 d D . . . .
C8 C 0.1270(3) -0.1082(2) 0.1358(2) 0.0178(5) Uani 1 1 d . . . . .
C9 C -0.0023(3) -0.1088(2) 0.1417(2) 0.0182(5) Uani 1 1 d . . . . .
H9 H -0.058848 -0.183700 0.130109 0.022 Uiso 1 1 calc R U . . .
C10 C -0.0516(3) -0.0029(2) 0.1640(2) 0.0168(5) Uani 1 1 d . . . . .
C11 C -0.1840(3) -0.0029(2) 0.1703(2) 0.0235(6) Uani 1 1 d . . . . .
H11 H -0.240982 -0.077036 0.160254 0.028 Uiso 1 1 calc R U . . .
C12 C -0.2302(3) 0.1013(3) 0.1905(3) 0.0287(6) Uani 1 1 d . . . . .
H12 H -0.319037 0.099507 0.193968 0.034 Uiso 1 1 calc R U . . .
C13 C -0.1456(3) 0.2128(3) 0.2065(3) 0.0281(6) Uani 1 1 d . . . . .
H13 H -0.178843 0.285039 0.219766 0.034 Uiso 1 1 calc R U . . .
C14 C -0.0183(3) 0.2178(2) 0.2030(2) 0.0229(6) Uani 1 1 d . . . . .
H14 H 0.036768 0.293909 0.215560 0.027 Uiso 1 1 calc R U . . .
C15 C 0.0343(3) 0.1105(2) 0.1807(2) 0.0166(5) Uani 1 1 d . . . . .
C16 C 0.6979(4) 0.4821(3) 0.4206(3) 0.0450(9) Uani 1 1 d . . . . .
H16A H 0.680694 0.398869 0.420191 0.068 Uiso 1 1 calc R U . . .
H16B H 0.725498 0.542904 0.505871 0.068 Uiso 1 1 calc R U . . .
H16C H 0.767858 0.491216 0.379364 0.068 Uiso 1 1 calc R U . . .
C17 C 0.6690(3) 0.6167(2) 0.1348(2) 0.0171(5) Uani 1 1 d . . . . .
C18 C 0.7729(3) 0.6880(2) 0.2531(2) 0.0153(5) Uani 1 1 d . . . . .
C19 C 0.8914(3) 0.6513(2) 0.2734(2) 0.0173(5) Uani 1 1 d . . . . .
C20 C 0.9240(3) 0.5523(2) 0.1814(2) 0.0233(6) Uani 1 1 d . . . . .
H20 H 0.861302 0.505283 0.104756 0.028 Uiso 1 1 calc R U . . .
C21 C 1.0437(3) 0.5256(2) 0.2034(3) 0.0287(7) Uani 1 1 d . . . . .
H21 H 1.063780 0.460688 0.140973 0.034 Uiso 1 1 calc R U . . .
C22 C 1.1396(3) 0.5920(3) 0.3172(3) 0.0336(7) Uani 1 1 d . . . . .
H22 H 1.222848 0.571738 0.330276 0.040 Uiso 1 1 calc R U . . .
C23 C 1.1121(3) 0.6845(3) 0.4071(3) 0.0296(6) Uani 1 1 d . . . . .
H23 H 1.175620 0.727259 0.484070 0.035 Uiso 1 1 calc R U . . .
C24 C 0.9888(3) 0.7188(2) 0.3880(2) 0.0216(5) Uani 1 1 d . . . . .
C25 C 0.9625(3) 0.8177(2) 0.4780(2) 0.0230(6) Uani 1 1 d . . . . .
H25 H 1.025331 0.859579 0.555504 0.028 Uiso 1 1 calc R U . . .
C26 C 0.8458(3) 0.8563(2) 0.4567(2) 0.0196(5) Uani 1 1 d . . . . .
C27 C 0.8214(3) 0.9614(2) 0.5464(2) 0.0259(6) Uani 1 1 d . . . . .
H27 H 0.884650 1.004378 0.623474 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7101(3) 1.0011(2) 0.5238(2) 0.0283(6) Uani 1 1 d . . . . .
H28 H 0.696615 1.072128 0.584094 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6130(3) 0.9364(2) 0.4096(2) 0.0259(6) Uani 1 1 d . . . . .
H29 H 0.535228 0.965037 0.394163 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6306(3) 0.8340(2) 0.3223(2) 0.0205(5) Uani 1 1 d . . . . .
H30 H 0.563729 0.790642 0.247587 0.025 Uiso 1 1 calc R U . . .
C31 C 0.7479(3) 0.7910(2) 0.34155(19) 0.0158(5) Uani 1 1 d . . . . .


_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 O4 1.7621(16) . ?
U1 O3 1.7622(16) . ?
U1 O6 2.3154(18) . ?
U1 O7 2.3619(16) 2_665 ?
U1 O5 2.3769(18) . ?
U1 O1 2.4139(19) . ?
U1 O2 2.5091(17) . ?
U1 C1 2.841(2) . ?
O1 C1 1.261(3) . ?
C1 O2 1.272(3) . ?
C1 C2 1.497(3) . ?
C2 C3 1.401(3) . ?
C2 C15 1.402(4) . ?
C3 C4 1.425(4) . ?
C3 C8 1.443(3) . ?
C4 C5 1.358(3) . ?
C4 H4 0.9500 . ?
O5 C16 1.440(4) . ?
O5 H3 0.77(4) . ?
C5 C6 1.423(4) . ?
C5 H5 0.9500 . ?
O6 C17 1.269(3) . ?
C6 C7 1.351(4) . ?
C6 H6 0.9500 . ?
O7 C17 1.253(3) . ?
C7 C8 1.435(3) . ?
C7 H7 0.9500 . ?
O8 H1A 0.813(18) . ?
O8 H1B 0.829(18) . ?
C8 C9 1.389(4) . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.423(4) . ?
C10 C15 1.442(3) . ?
C11 C12 1.360(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.421(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.355(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.429(3) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.499(3) . ?
C18 C19 1.399(4) . ?
C18 C31 1.408(3) . ?
C19 C24 1.433(4) . ?
C19 C20 1.439(3) . ?
C20 C21 1.356(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.418(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.355(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.430(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C25 C26 1.395(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.428(3) . ?
C26 C31 1.437(3) . ?
C27 C28 1.352(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.425(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.363(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.425(4) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 U1 O3 177.51(9) . . ?
O4 U1 O6 90.87(7) . . ?
O3 U1 O6 87.98(7) . . ?
O4 U1 O7 91.30(7) . 2_665 ?
O3 U1 O7 90.71(7) . 2_665 ?
O6 U1 O7 81.30(6) . 2_665 ?
O4 U1 O5 85.33(8) . . ?
O3 U1 O5 92.31(8) . . ?
O6 U1 O5 81.09(6) . . ?
O7 U1 O5 162.02(7) 2_665 . ?
O4 U1 O1 90.13(8) . . ?
O3 U1 O1 91.91(8) . . ?
O6 U1 O1 152.13(6) . . ?
O7 U1 O1 70.83(6) 2_665 . ?
O5 U1 O1 126.73(6) . . ?
O4 U1 O2 96.57(7) . . ?
O3 U1 O2 83.57(7) . . ?
O6 U1 O2 154.73(6) . . ?
O7 U1 O2 122.44(6) 2_665 . ?
O5 U1 O2 75.52(6) . . ?
O1 U1 O2 52.31(6) . . ?
O4 U1 C1 97.27(8) . . ?
O3 U1 C1 83.98(8) . . ?
O6 U1 C1 171.46(6) . . ?
O7 U1 C1 95.88(7) 2_665 . ?
O5 U1 C1 102.07(7) . . ?
O1 U1 C1 26.18(6) . . ?
O2 U1 C1 26.59(6) . . ?
C1 O1 U1 96.16(15) . . ?
O1 C1 O2 118.1(2) . . ?
O1 C1 C2 118.9(2) . . ?
O2 C1 C2 122.9(2) . . ?
O1 C1 U1 57.65(13) . . ?
O2 C1 U1 62.00(13) . . ?
C2 C1 U1 164.10(16) . . ?
C1 O2 U1 91.40(13) . . ?
C3 C2 C15 122.1(2) . . ?
C3 C2 C1 118.3(2) . . ?
C15 C2 C1 119.4(2) . . ?
C2 C3 C4 123.4(2) . . ?
C2 C3 C8 118.1(2) . . ?
C4 C3 C8 118.5(2) . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C16 O5 U1 130.85(18) . . ?
C16 O5 H3 110(3) . . ?
U1 O5 H3 119(3) . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C17 O6 U1 138.12(16) . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C17 O7 U1 135.46(15) . 2_665 ?
C6 C7 C8 121.6(2) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
H1A O8 H1B 108(4) . . ?
C9 C8 C7 122.3(2) . . ?
C9 C8 C3 119.9(2) . . ?
C7 C8 C3 117.8(2) . . ?
C8 C9 C10 122.0(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 122.3(2) . . ?
C9 C10 C15 118.8(2) . . ?
C11 C10 C15 118.9(2) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C2 C15 C14 123.0(2) . . ?
C2 C15 C10 119.0(2) . . ?
C14 C15 C10 118.0(2) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O6 123.7(2) . . ?
O7 C17 C18 118.7(2) . . ?
O6 C17 C18 117.6(2) . . ?
C19 C18 C31 121.6(2) . . ?
C19 C18 C17 119.8(2) . . ?
C31 C18 C17 118.6(2) . . ?
C18 C19 C24 119.2(2) . . ?
C18 C19 C20 123.0(2) . . ?
C24 C19 C20 117.8(2) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 C19 119.5(2) . . ?
C23 C24 C19 119.3(2) . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 C31 119.9(2) . . ?
C27 C26 C31 118.6(2) . . ?
C28 C27 C26 121.3(2) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C18 C31 C30 123.2(2) . . ?
C18 C31 C26 118.4(2) . . ?
C30 C31 C26 118.4(2) . . ?

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
O8 H1A O2 0.813(18) 1.93(2) 2.722(3) 163(3) 2_666 yes
O5 H3 O8 0.77(4) 1.84(4) 2.594(3) 169(4) . yes

_refine_diff_density_max         0.867
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.091


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
