# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_UPF113Tppm22bpy
_database_code_depnum_ccdc_archive 'CCDC 2295555'
loop_
_audit_author_name
_audit_author_address
'Tao Zheng'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
' C25 H16 O17 P4 U2, C5 H4 N, 0.5(C10 H8 N2) [+ solvent]'
_chemical_formula_sum            'C35 H24 N2 O17 P4 U2'
_chemical_formula_weight         1344.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.7280(12)
_cell_length_b                   15.0760(16)
_cell_length_c                   15.4046(18)
_cell_angle_alpha                61.166(5)
_cell_angle_beta                 71.045(5)
_cell_angle_gamma                80.722(5)
_cell_volume                     2064.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.51

_exptl_crystal_description       rod-like
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_F_000             1258
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    8.068
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            78068
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         27.695
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9562
_reflns_number_gt                7869
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2018/1 (Sheldrick, 2018)'
_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)+(0.0881P)²+242.6572P] 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         9562
_refine_ls_number_parameters     520
_refine_ls_number_restraints     883
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.1013
_refine_ls_wR_factor_ref         0.2887
_refine_ls_wR_factor_gt          0.2792
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_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 1.000000 0.000000 0.500000 0.0253(3) Uani 1 2 d S U P . .
U2 U 0.500000 1.000000 0.500000 0.0201(2) Uani 1 2 d S U P . .
U3 U 0.92470(9) 0.29110(6) 1.13376(6) 0.0307(2) Uani 1 1 d . U . . .
P1 P 0.7519(5) 0.1883(4) 0.4020(4) 0.0260(10) Uani 1 1 d . U . . .
P2 P 0.8116(6) 0.8617(5) 0.4443(6) 0.0383(13) Uani 1 1 d . U . . .
P3 P 0.0999(6) 0.4590(4) 0.8766(5) 0.0336(12) Uani 1 1 d . U . . .
P4 P 0.9746(7) 0.1437(4) 0.9839(5) 0.0325(12) Uani 1 1 d . U . . .
O1 O 0.8711(18) 0.1211(13) 0.4147(13) 0.041(3) Uani 1 1 d . U . . .
O2 O 0.626(2) 0.1260(15) 0.4495(17) 0.056(4) Uani 1 1 d . U . . .
O3 O 0.7694(16) 0.2649(12) 0.2886(12) 0.034(3) Uani 1 1 d . U . . .
O4 O 0.679(2) 0.9076(17) 0.469(2) 0.072(5) Uani 1 1 d . U . . .
O5 O 0.858(2) 0.9033(16) 0.3248(17) 0.063(5) Uani 1 1 d . U . . .
O6 O 0.9132(19) 0.8822(13) 0.4808(15) 0.046(4) Uani 1 1 d . U . . .
O7 O 0.0859(18) 0.3970(13) 0.9889(13) 0.039(3) Uani 1 1 d . U . . .
O8 O 0.0069(18) 0.4190(13) 0.8410(13) 0.041(4) Uani 1 1 d . U . . .
O9 O 0.0679(17) 0.5707(12) 0.8408(13) 0.037(3) Uani 1 1 d . U . . .
O10 O 0.9986(19) 0.2143(14) 1.0203(14) 0.043(3) Uani 1 1 d . U . . .
O11 O 1.1072(17) 0.1114(12) 0.9287(13) 0.037(3) Uani 1 1 d . U . . .
O12 O 0.8908(19) 0.0539(12) 1.0717(13) 0.039(3) Uani 1 1 d . U . . .
O13 O 1.1236(16) 0.0274(13) 0.3804(13) 0.040(4) Uani 1 1 d . U . . .
O14 O 0.509(3) 1.0435(19) 0.3672(16) 0.072(6) Uani 1 1 d . U . . .
O15 O 1.0490(18) 0.2265(13) 1.1952(13) 0.041(3) Uani 1 1 d . U . . .
O16 O 0.8044(19) 0.3581(15) 1.0664(15) 0.048(4) Uani 1 1 d . U . . .
C1 C 0.734(2) 0.2553(15) 0.4752(16) 0.026(3) Uani 1 1 d . U . . .
C2 C 0.691(2) 0.2066(18) 0.5806(18) 0.036(4) Uani 1 1 d . U . . .
H2 H 0.670195 0.138201 0.613987 0.043 Uiso 1 1 calc R U . . .
C3 C 0.676(2) 0.2553(17) 0.6384(18) 0.033(4) Uani 1 1 d . U . . .
H3 H 0.647833 0.219141 0.710191 0.039 Uiso 1 1 calc R U . . .
C4 C 0.701(2) 0.3567(17) 0.5924(17) 0.030(4) Uani 1 1 d . U . . .
C5 C 0.746(2) 0.4077(17) 0.4860(17) 0.032(4) Uani 1 1 d . U . . .
H5 H 0.766255 0.476231 0.452962 0.039 Uiso 1 1 calc R U . . .
C6 C 0.761(2) 0.3573(16) 0.4282(17) 0.029(4) Uani 1 1 d . U . . .
H6 H 0.790515 0.392779 0.356468 0.035 Uiso 1 1 calc R U . . .
C7 C 0.787(2) 0.7280(17) 0.4996(18) 0.032(3) Uani 1 1 d . U . . .
C8 C 0.870(2) 0.6549(18) 0.5564(18) 0.035(4) Uani 1 1 d . U . . .
H8 H 0.944834 0.674321 0.560388 0.042 Uiso 1 1 calc R U . . .
C9 C 0.834(2) 0.5533(17) 0.6060(18) 0.033(4) Uani 1 1 d . U . . .
H9 H 0.885266 0.505186 0.645997 0.039 Uiso 1 1 calc R U . . .
C10 C 0.728(2) 0.5216(17) 0.5980(17) 0.032(3) Uani 1 1 d . U . . .
C11 C 0.655(3) 0.5940(19) 0.537(2) 0.040(4) Uani 1 1 d . U . . .
H11 H 0.585215 0.572762 0.527758 0.048 Uiso 1 1 calc R U . . .
C12 C 0.681(3) 0.6971(19) 0.4876(19) 0.038(4) Uani 1 1 d . U . . .
H12 H 0.628378 0.744032 0.447907 0.046 Uiso 1 1 calc R U . . .
C13 C 0.265(2) 0.4427(17) 0.8109(18) 0.034(4) Uani 1 1 d . U . . .
C14 C 0.367(2) 0.4912(18) 0.8123(19) 0.036(4) Uani 1 1 d . U . . .
H14 H 0.346193 0.532026 0.844986 0.044 Uiso 1 1 calc R U . . .
C15 C 0.494(2) 0.4776(18) 0.7658(18) 0.035(4) Uani 1 1 d . U . . .
H15 H 0.560334 0.508107 0.768750 0.042 Uiso 1 1 calc R U . . .
C16 C 0.529(2) 0.4176(16) 0.7126(16) 0.029(3) Uani 1 1 d . U . . .
C17 C 0.430(2) 0.3724(18) 0.7125(19) 0.036(4) Uani 1 1 d . U . . .
H17 H 0.450127 0.332772 0.678498 0.043 Uiso 1 1 calc R U . . .
C18 C 0.300(2) 0.3832(18) 0.7610(19) 0.036(4) Uani 1 1 d . U . . .
H18 H 0.234790 0.349851 0.760220 0.044 Uiso 1 1 calc R U . . .
C19 C 0.887(2) 0.2166(17) 0.8884(18) 0.033(3) Uani 1 1 d . U . . .
C20 C 0.756(3) 0.2418(19) 0.9211(19) 0.039(4) Uani 1 1 d . U . . .
H20 H 0.713221 0.216602 0.991481 0.047 Uiso 1 1 calc R U . . .
O1W O 0.795(2) 0.1317(16) 1.2051(17) 0.062(5) Uani 1 1 d . U . . .
C21 C 0.688(2) 0.3039(18) 0.8503(18) 0.037(4) Uani 1 1 d . U . . .
H21 H 0.600382 0.319895 0.873571 0.044 Uiso 1 1 calc R U . . .
C22 C 0.750(2) 0.3431(16) 0.7436(17) 0.032(3) Uani 1 1 d . U . . .
C23 C 0.877(3) 0.3122(19) 0.7153(19) 0.037(4) Uani 1 1 d . U . . .
H23 H 0.917959 0.333029 0.645312 0.045 Uiso 1 1 calc R U . . .
C24 C 0.947(3) 0.2520(18) 0.7845(18) 0.036(4) Uani 1 1 d . U . . .
H24 H 1.034564 0.235514 0.760834 0.043 Uiso 1 1 calc R U . . .
C25 C 0.680(2) 0.4111(18) 0.6609(17) 0.033(3) Uani 1 1 d . U . . .
N1 N 0.387(2) 0.1097(19) 0.9763(16) 0.082(6) Uani 1 1 d G U . . .
C26 C 0.470(2) 0.0328(17) 1.0222(17) 0.064(6) Uani 1 1 d G U . . .
C27 C 0.488(2) 0.0163(17) 1.1143(17) 0.066(6) Uani 1 1 d G U . . .
H27 H 0.543816 -0.035152 1.145000 0.079 Uiso 1 1 calc R U . . .
C28 C 0.422(3) 0.077(2) 1.1606(16) 0.085(7) Uani 1 1 d G U . . .
H28 H 0.433877 0.065834 1.222263 0.102 Uiso 1 1 calc R U . . .
C29 C 0.339(3) 0.154(2) 1.115(2) 0.092(8) Uani 1 1 d G U . . .
H29 H 0.294567 0.194255 1.145711 0.111 Uiso 1 1 calc R U . . .
C30 C 0.321(3) 0.1702(18) 1.023(2) 0.092(8) Uani 1 1 d G U . . .
H30 H 0.265196 0.221691 0.991897 0.110 Uiso 1 1 calc R U . . .
N2 N 0.673(2) 0.5276(15) 0.9219(17) 0.073(6) Uani 1 1 d G U . . .
C31 C 0.537(2) 0.5374(14) 0.9561(14) 0.059(5) Uani 1 1 d G U . . .
C32 C 0.4736(16) 0.6233(17) 0.8982(17) 0.064(6) Uani 1 1 d G U . . .
H32 H 0.382697 0.629826 0.921077 0.077 Uiso 1 1 calc R U . . .
C33 C 0.546(2) 0.6994(14) 0.8063(17) 0.074(7) Uani 1 1 d G U . . .
H33 H 0.503576 0.756929 0.767616 0.089 Uiso 1 1 calc R U . . .
C34 C 0.682(2) 0.6897(16) 0.7722(15) 0.077(7) Uani 1 1 d G U . . .
H34 H 0.730463 0.740643 0.710659 0.092 Uiso 1 1 calc R U . . .
C35 C 0.7455(16) 0.6038(19) 0.8300(18) 0.081(7) Uani 1 1 d G U . . .
H35 H 0.836473 0.597254 0.807162 0.097 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 O13 1.783(15) 2_756 ?
U1 O13 1.783(16) . ?
U1 O1 2.242(17) 2_756 ?
U1 O1 2.242(17) . ?
U1 O6 2.308(17) 1_545 ?
U1 O6 2.308(17) 2_766 ?
U2 O14 1.797(19) . ?
U2 O14 1.797(19) 2_676 ?
U2 O2 2.180(18) 2_666 ?
U2 O2 2.180(18) 1_565 ?
U2 O4 2.24(2) 2_676 ?
U2 O4 2.24(2) . ?
U3 O15 1.770(18) . ?
U3 O16 1.789(18) . ?
U3 O3 2.312(16) 1_556 ?
U3 O9 2.316(15) 2_667 ?
U3 O7 2.338(18) 1_655 ?
U3 O10 2.403(16) . ?
U3 O1W 2.541(19) . ?
P1 O1 1.502(18) . ?
P1 O3 1.527(17) . ?
P1 O2 1.534(19) . ?
P1 C1 1.79(2) . ?
P2 O4 1.50(2) . ?
P2 O6 1.51(2) . ?
P2 O5 1.56(2) . ?
P2 C7 1.80(2) . ?
P3 O7 1.485(18) . ?
P3 O9 1.517(16) . ?
P3 O8 1.590(18) . ?
P3 C13 1.77(2) . ?
P4 O10 1.508(17) . ?
P4 O12 1.518(18) . ?
P4 O11 1.541(18) . ?
P4 C19 1.80(2) . ?
C1 C2 1.36(3) . ?
C1 C6 1.38(3) . ?
C2 C3 1.36(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.37(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.38(3) . ?
C4 C25 1.57(3) . ?
C5 C6 1.38(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.39(3) . ?
C7 C8 1.42(3) . ?
C8 C9 1.39(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.37(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.38(3) . ?
C10 C25 1.54(3) . ?
C11 C12 1.39(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.38(3) . ?
C13 C14 1.42(3) . ?
C14 C15 1.36(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.43(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.35(3) . ?
C16 C25 1.56(3) . ?
C17 C18 1.38(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.37(3) . ?
C19 C20 1.39(3) . ?
C20 C21 1.38(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.40(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.37(3) . ?
C22 C25 1.53(3) . ?
C23 C24 1.38(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N1 C26 1.3900 . ?
N1 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 C26 1.42(3) 2_657 ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
N2 C31 1.3900 . ?
N2 C35 1.3900 . ?
C31 C31 1.36(3) 2_667 ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

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
O13 U1 O13 180.0 2_756 . ?
O13 U1 O1 89.7(7) 2_756 2_756 ?
O13 U1 O1 90.3(7) . 2_756 ?
O13 U1 O1 90.3(7) 2_756 . ?
O13 U1 O1 89.7(7) . . ?
O1 U1 O1 180.0 2_756 . ?
O13 U1 O6 91.2(8) 2_756 1_545 ?
O13 U1 O6 88.8(8) . 1_545 ?
O1 U1 O6 89.5(7) 2_756 1_545 ?
O1 U1 O6 90.5(7) . 1_545 ?
O13 U1 O6 88.8(8) 2_756 2_766 ?
O13 U1 O6 91.2(8) . 2_766 ?
O1 U1 O6 90.5(7) 2_756 2_766 ?
O1 U1 O6 89.5(7) . 2_766 ?
O6 U1 O6 180.0(4) 1_545 2_766 ?
O14 U2 O14 180.0 . 2_676 ?
O14 U2 O2 91.3(10) . 2_666 ?
O14 U2 O2 88.7(10) 2_676 2_666 ?
O14 U2 O2 88.7(10) . 1_565 ?
O14 U2 O2 91.3(10) 2_676 1_565 ?
O2 U2 O2 180.0(13) 2_666 1_565 ?
O14 U2 O4 95.1(12) . 2_676 ?
O14 U2 O4 84.9(12) 2_676 2_676 ?
O2 U2 O4 90.2(8) 2_666 2_676 ?
O2 U2 O4 89.8(8) 1_565 2_676 ?
O14 U2 O4 84.9(12) . . ?
O14 U2 O4 95.1(12) 2_676 . ?
O2 U2 O4 89.8(8) 2_666 . ?
O2 U2 O4 90.2(8) 1_565 . ?
O4 U2 O4 180.0(16) 2_676 . ?
O15 U3 O16 177.5(9) . . ?
O15 U3 O3 92.6(7) . 1_556 ?
O16 U3 O3 89.9(7) . 1_556 ?
O15 U3 O9 92.2(7) . 2_667 ?
O16 U3 O9 88.2(8) . 2_667 ?
O3 U3 O9 72.7(6) 1_556 2_667 ?
O15 U3 O7 89.3(7) . 1_655 ?
O16 U3 O7 88.5(8) . 1_655 ?
O3 U3 O7 147.6(6) 1_556 1_655 ?
O9 U3 O7 74.9(6) 2_667 1_655 ?
O15 U3 O10 90.8(7) . . ?
O16 U3 O10 87.6(8) . . ?
O3 U3 O10 139.3(6) 1_556 . ?
O9 U3 O10 147.6(6) 2_667 . ?
O7 U3 O10 72.9(6) 1_655 . ?
O15 U3 O1W 94.3(8) . . ?
O16 U3 O1W 86.9(9) . . ?
O3 U3 O1W 70.4(6) 1_556 . ?
O9 U3 O1W 142.8(6) 2_667 . ?
O7 U3 O1W 141.7(6) 1_655 . ?
O10 U3 O1W 68.9(6) . . ?
O1 P1 O3 110.8(10) . . ?
O1 P1 O2 111.2(11) . . ?
O3 P1 O2 112.2(11) . . ?
O1 P1 C1 107.4(10) . . ?
O3 P1 C1 109.0(9) . . ?
O2 P1 C1 106.0(10) . . ?
O4 P2 O6 115.0(13) . . ?
O4 P2 O5 106.3(15) . . ?
O6 P2 O5 110.5(12) . . ?
O4 P2 C7 106.7(12) . . ?
O6 P2 C7 110.9(11) . . ?
O5 P2 C7 106.9(11) . . ?
O7 P3 O9 115.8(10) . . ?
O7 P3 O8 111.4(10) . . ?
O9 P3 O8 105.7(10) . . ?
O7 P3 C13 106.6(11) . . ?
O9 P3 C13 110.2(11) . . ?
O8 P3 C13 107.0(10) . . ?
O10 P4 O12 111.7(10) . . ?
O10 P4 O11 109.7(10) . . ?
O12 P4 O11 112.6(9) . . ?
O10 P4 C19 106.3(10) . . ?
O12 P4 C19 109.1(11) . . ?
O11 P4 C19 107.1(10) . . ?
P1 O1 U1 156.7(11) . . ?
P1 O2 U2 158.6(13) . 1_545 ?
P1 O3 U3 135.2(10) . 1_554 ?
P2 O4 U2 169.7(16) . . ?
P2 O6 U1 146.2(11) . 1_565 ?
P3 O7 U3 135.9(11) . 1_455 ?
P3 O9 U3 145.0(11) . 2_667 ?
P4 O10 U3 149.8(11) . . ?
C2 C1 C6 117.3(19) . . ?
C2 C1 P1 120.6(16) . . ?
C6 C1 P1 122.1(16) . . ?
C3 C2 C1 122(2) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118(2) . . ?
C3 C4 C25 119.8(19) . . ?
C5 C4 C25 122(2) . . ?
C4 C5 C6 120(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121(2) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C12 C7 C8 120(2) . . ?
C12 C7 P2 117.7(18) . . ?
C8 C7 P2 122.0(18) . . ?
C9 C8 C7 118(2) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C10 C9 C8 123(2) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 118(2) . . ?
C9 C10 C25 123(2) . . ?
C11 C10 C25 119(2) . . ?
C10 C11 C12 123(2) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C7 118(2) . . ?
C11 C12 H12 121.0 . . ?
C7 C12 H12 121.0 . . ?
C18 C13 C14 118(2) . . ?
C18 C13 P3 123.6(19) . . ?
C14 C13 P3 118.2(17) . . ?
C15 C14 C13 120(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 122(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 117(2) . . ?
C17 C16 C25 127.1(19) . . ?
C15 C16 C25 116(2) . . ?
C16 C17 C18 122(2) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C13 121(2) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 119(2) . . ?
C24 C19 P4 122.4(19) . . ?
C20 C19 P4 118.8(18) . . ?
C21 C20 C19 121(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 121(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 116(2) . . ?
C23 C22 C25 120(2) . . ?
C21 C22 C25 124(2) . . ?
C22 C23 C24 124(2) . . ?
C22 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C19 C24 C23 119(2) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C22 C25 C10 113.9(19) . . ?
C22 C25 C16 110.2(18) . . ?
C10 C25 C16 105.2(18) . . ?
C22 C25 C4 104.7(18) . . ?
C10 C25 C4 113.0(18) . . ?
C16 C25 C4 109.8(18) . . ?
C26 N1 C30 120.0 . . ?
N1 C26 C27 120.0 . . ?
N1 C26 C26 119(3) . 2_657 ?
C27 C26 C26 121(3) . 2_657 ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 N1 120.0 . . ?
C29 C30 H30 120.0 . . ?
N1 C30 H30 120.0 . . ?
C31 N2 C35 120.0 . . ?
C31 C31 N2 121(3) 2_667 . ?
C31 C31 C32 119(3) 2_667 . ?
N2 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 N2 120.0 . . ?
C34 C35 H35 120.0 . . ?
N2 C35 H35 120.0 . . ?

_refine_diff_density_max         11.784
_refine_diff_density_min         -5.578
_refine_diff_density_rms         0.465




####################################################################### 
# 
# 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_UPF112Tppm44bpy
_database_code_depnum_ccdc_archive 'CCDC 2295557'
loop_
_audit_author_name
_audit_author_address
'Tao Zheng'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H16 O15 P4 U, C10 H9 N2, 0.5(C10 H10 N2)'
_chemical_formula_sum            'C40 H30 N3 O15 P4 U'
_chemical_formula_weight         1154.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/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                   13.0819(13)
_cell_length_b                   24.404(2)
_cell_length_c                   13.3433(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.386(3)
_cell_angle_gamma                90
_cell_volume                     4018.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9451
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_F_000             2252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.277
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            114046
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.982
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9260
_reflns_number_gt                8220
_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-2018/1 (Sheldrick, 2018)'
_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)+(0.0445P)²+17.1632P] 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         9260
_refine_ls_number_parameters     568
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.004
_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 0.51535(2) 0.84514(2) 0.82776(2) 0.01978(6) Uani 1 1 d . U . . .
P1 P 0.51200(9) 0.69643(4) 0.76676(8) 0.0223(2) Uani 1 1 d . U . . .
P2 P 0.88685(9) 0.43098(4) 0.42072(8) 0.0228(2) Uani 1 1 d . U . . .
P3 P 0.65169(8) 0.75994(4) 0.06483(8) 0.01805(19) Uani 1 1 d . U . . .
P4 P 0.03344(10) 0.52332(5) 0.19401(10) 0.0284(2) Uani 1 1 d . U . . .
O1 O 0.4938(3) 0.75704(13) 0.7517(3) 0.0362(8) Uani 1 1 d . U . . .
O2 O 0.6116(3) 0.67748(15) 0.8529(3) 0.0373(8) Uani 1 1 d . U . . .
O1W O 0.4087(3) 0.84397(14) 0.6256(3) 0.0410(9) Uani 1 1 d . U . . .
O3 O 0.4103(3) 0.67045(15) 0.7880(3) 0.0352(7) Uani 1 1 d . U . . .
O4 O 0.8521(3) 0.38880(13) 0.3297(2) 0.0320(7) Uani 1 1 d . U . . .
O5 O 0.9845(3) 0.46252(14) 0.4083(3) 0.0347(7) Uani 1 1 d . U . . .
O6 O 0.9143(3) 0.40560(13) 0.5275(3) 0.0354(8) Uani 1 1 d . U . . .
O7 O 0.7222(2) 0.72398(12) 0.0170(2) 0.0238(6) Uani 1 1 d . U . . .
O8 O 0.7239(2) 0.80037(12) 0.1429(2) 0.0248(6) Uani 1 1 d . U . . .
O9 O 0.5607(2) 0.78648(12) -0.0222(2) 0.0244(6) Uani 1 1 d . U . . .
O10 O -0.0161(3) 0.53147(18) 0.0723(3) 0.0463(9) Uani 1 1 d . U . . .
O11 O 0.0088(3) 0.46617(14) 0.2250(3) 0.0406(8) Uani 1 1 d . U . . .
O12 O -0.0099(3) 0.56729(13) 0.2494(3) 0.0290(7) Uani 1 1 d . U . . .
O13 O 0.6458(3) 0.84264(13) 0.8152(3) 0.0321(7) Uani 1 1 d . U . . .
O14 O 0.3846(3) 0.84728(14) 0.8401(3) 0.0332(7) Uani 1 1 d . U . . .
N1 N -0.0979(5) 0.3775(2) 0.1017(4) 0.0618(14) Uani 1 1 d . U . . .
H1 H -0.062770 0.402942 0.143583 0.074 Uiso 1 1 calc R U . . .
N2 N -0.3787(5) 0.1691(3) -0.2362(6) 0.0749(18) Uani 1 1 d . U . . .
N3 N -0.2384(5) 0.5496(5) 0.0386(6) 0.119(4) Uani 1 1 d . U . . .
H3 H -0.174287 0.562218 0.049247 0.143 Uiso 1 1 calc R U . . .
C1 C 0.5135(3) 0.66755(16) 0.6433(3) 0.0194(7) Uani 1 1 d . U . . .
C2 C 0.5933(4) 0.63043(18) 0.6414(3) 0.0244(8) Uani 1 1 d . U . . .
H2 H 0.646811 0.620622 0.704467 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5940(3) 0.60776(16) 0.5457(3) 0.0214(8) Uani 1 1 d . U . . .
H3A H 0.648998 0.583563 0.545829 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5148(3) 0.62049(15) 0.4507(3) 0.0157(7) Uani 1 1 d . U . . .
C5 C 0.4334(3) 0.65734(17) 0.4531(3) 0.0218(8) Uani 1 1 d . U . . .
H5 H 0.378508 0.666125 0.390232 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4336(3) 0.68092(17) 0.5479(3) 0.0233(8) Uani 1 1 d . U . . .
H6 H 0.379846 0.705904 0.547608 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7758(3) 0.47805(16) 0.3971(3) 0.0206(8) Uani 1 1 d . U . . .
C8 C 0.6701(4) 0.45933(16) 0.3759(3) 0.0248(8) Uani 1 1 d . U . . .
H8 H 0.657129 0.421815 0.374203 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5832(3) 0.49563(16) 0.3572(3) 0.0209(8) Uani 1 1 d . U . . .
H9 H 0.513539 0.482023 0.343621 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6000(3) 0.55202(15) 0.3586(3) 0.0165(7) Uani 1 1 d . U . . .
C11 C 0.7068(3) 0.57020(16) 0.3785(3) 0.0222(8) Uani 1 1 d . U . . .
H11 H 0.720234 0.607654 0.379591 0.027 Uiso 1 1 calc R U . . .
C12 C 0.7920(3) 0.53432(17) 0.3964(3) 0.0237(8) Uani 1 1 d . U . . .
H12 H 0.861468 0.547895 0.408183 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5970(3) 0.71415(15) 0.1401(3) 0.0182(7) Uani 1 1 d . U . . .
C14 C 0.5684(4) 0.66047(17) 0.1064(3) 0.0236(8) Uani 1 1 d . U . . .
H14 H 0.570252 0.649054 0.040571 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5371(3) 0.62402(16) 0.1706(3) 0.0217(8) Uani 1 1 d . U . . .
H15 H 0.519601 0.588218 0.147354 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5313(3) 0.63973(15) 0.2692(3) 0.0162(7) Uani 1 1 d . U . . .
C17 C 0.5558(4) 0.69376(16) 0.2998(3) 0.0230(8) Uani 1 1 d . U . . .
H17 H 0.550346 0.705854 0.363967 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5882(4) 0.73001(16) 0.2362(3) 0.0249(9) Uani 1 1 d . U . . .
H18 H 0.604411 0.765989 0.258922 0.030 Uiso 1 1 calc R U . . .
C19 C 0.1777(3) 0.53263(17) 0.2282(3) 0.0242(8) Uani 1 1 d . U . . .
C20 C 0.2482(4) 0.52054(19) 0.3291(3) 0.0279(9) Uani 1 1 d . U . . .
H20 H 0.223639 0.500042 0.375223 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3539(3) 0.53839(18) 0.3618(3) 0.0247(8) Uani 1 1 d . U . . .
H21 H 0.399624 0.529171 0.429512 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3947(3) 0.57017(15) 0.2959(3) 0.0170(7) Uani 1 1 d . U . . .
C23 C 0.3247(4) 0.57997(19) 0.1935(3) 0.0276(9) Uani 1 1 d . U . . .
H23 H 0.349602 0.599417 0.146204 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2191(4) 0.5614(2) 0.1606(4) 0.0337(11) Uani 1 1 d . U . . .
H24 H 0.174569 0.568399 0.091309 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5095(3) 0.59540(15) 0.3422(3) 0.0151(7) Uani 1 1 d . U . . .
C26 C -0.0519(6) 0.3529(3) 0.0391(6) 0.0570(16) Uani 1 1 d . U . . .
H26 H 0.016540 0.363627 0.039804 0.068 Uiso 1 1 calc R U . . .
C27 C -0.1059(5) 0.3118(2) -0.0264(5) 0.0471(13) Uani 1 1 d . U . . .
H27 H -0.074194 0.294519 -0.070854 0.057 Uiso 1 1 calc R U . . .
C28 C -0.2092(5) 0.2952(2) -0.0271(4) 0.0405(11) Uani 1 1 d . U . . .
C29 C -0.2539(5) 0.3223(3) 0.0396(4) 0.0506(14) Uani 1 1 d . U . . .
H29 H -0.321691 0.312338 0.042019 0.061 Uiso 1 1 calc R U . . .
C30 C -0.1966(7) 0.3643(3) 0.1024(5) 0.0626(17) Uani 1 1 d . U . . .
H30 H -0.226905 0.383623 0.145636 0.075 Uiso 1 1 calc R U . . .
C31 C -0.3761(6) 0.1707(3) -0.1357(8) 0.071(2) Uani 1 1 d . U . . .
H31 H -0.410416 0.142779 -0.111703 0.085 Uiso 1 1 calc R U . . .
C32 C -0.3254(5) 0.2112(3) -0.0655(6) 0.0556(15) Uani 1 1 d . U . . .
H32 H -0.329552 0.211872 0.002698 0.067 Uiso 1 1 calc R U . . .
C33 C -0.2682(4) 0.2512(2) -0.0981(4) 0.0400(11) Uani 1 1 d . U . . .
C34 C -0.2687(5) 0.2484(3) -0.2023(5) 0.0458(12) Uani 1 1 d . U . . .
H34 H -0.230860 0.274108 -0.227666 0.055 Uiso 1 1 calc R U . . .
C35 C -0.3251(5) 0.2076(3) -0.2668(6) 0.0586(16) Uani 1 1 d . U . . .
H35 H -0.325701 0.206926 -0.336673 0.070 Uiso 1 1 calc R U . . .
C36 C -0.3164(6) 0.5598(4) -0.0498(6) 0.072(2) Uani 1 1 d . U . . .
H36 H -0.301348 0.580115 -0.102238 0.086 Uiso 1 1 calc R U . . .
C37 C -0.4187(5) 0.5418(3) -0.0674(5) 0.0563(16) Uani 1 1 d . U . . .
H37 H -0.472902 0.551031 -0.130344 0.068 Uiso 1 1 calc R U . . .
C38 C -0.4443(4) 0.5094(2) 0.0075(4) 0.0399(12) Uani 1 1 d . U . . .
C39 C -0.3598(5) 0.4984(4) 0.0984(5) 0.074(2) Uani 1 1 d . U . . .
H39 H -0.371009 0.476599 0.150856 0.089 Uiso 1 1 calc R U . . .
C40 C -0.2597(6) 0.5192(6) 0.1124(6) 0.116(4) Uani 1 1 d . U . . .
H40 H -0.204035 0.512001 0.175659 0.139 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 O13 1.771(3) . ?
U1 O14 1.773(3) . ?
U1 O1 2.354(3) . ?
U1 O12 2.354(3) 4_676 ?
U1 O6 2.361(3) 2_656 ?
U1 O9 2.371(3) 1_556 ?
U1 O1W 2.594(4) . ?
P1 O2 1.496(3) . ?
P1 O1 1.501(3) . ?
P1 O3 1.582(4) . ?
P1 C1 1.797(4) . ?
P2 O6 1.484(3) . ?
P2 O4 1.541(3) . ?
P2 O5 1.546(4) . ?
P2 C7 1.796(4) . ?
P3 O9 1.506(3) . ?
P3 O8 1.516(3) . ?
P3 O7 1.556(3) . ?
P3 C13 1.801(4) . ?
P4 O12 1.515(3) . ?
P4 O11 1.519(4) . ?
P4 O10 1.549(4) . ?
P4 C19 1.803(4) . ?
N1 C26 1.324(9) . ?
N1 C30 1.333(10) . ?
N1 H1 0.8600 . ?
N2 C35 1.317(10) . ?
N2 C31 1.330(11) . ?
N3 C36 1.302(9) . ?
N3 C40 1.334(11) . ?
N3 H3 0.8600 . ?
C1 C2 1.389(6) . ?
C1 C6 1.391(6) . ?
C2 C3 1.395(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.402(5) . ?
C4 C25 1.552(5) . ?
C5 C6 1.390(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.390(5) . ?
C7 C8 1.394(6) . ?
C8 C9 1.397(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.404(5) . ?
C10 C25 1.549(5) . ?
C11 C12 1.375(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.381(6) . ?
C13 C14 1.395(5) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(5) . ?
C16 C25 1.544(5) . ?
C17 C18 1.386(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.387(6) . ?
C19 C24 1.388(6) . ?
C20 C21 1.375(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.404(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(5) . ?
C22 C25 1.549(5) . ?
C23 C24 1.380(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C27 1.365(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.407(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(8) . ?
C28 C33 1.469(8) . ?
C29 C30 1.377(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.372(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(8) . ?
C34 C35 1.362(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.354(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.399(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(8) . ?
C38 C38 1.476(11) 3_465 ?
C39 C40 1.358(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?

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
O13 U1 O14 179.68(16) . . ?
O13 U1 O1 84.77(14) . . ?
O14 U1 O1 94.91(15) . . ?
O13 U1 O12 89.22(13) . 4_676 ?
O14 U1 O12 90.99(13) . 4_676 ?
O1 U1 O12 131.20(12) . 4_676 ?
O13 U1 O6 88.44(15) . 2_656 ?
O14 U1 O6 91.84(15) . 2_656 ?
O1 U1 O6 151.85(12) . 2_656 ?
O12 U1 O6 75.83(11) 4_676 2_656 ?
O13 U1 O9 94.61(14) . 1_556 ?
O14 U1 O9 85.31(13) . 1_556 ?
O1 U1 O9 76.88(11) . 1_556 ?
O12 U1 O9 151.92(11) 4_676 1_556 ?
O6 U1 O9 76.48(11) 2_656 1_556 ?
O13 U1 O1W 95.95(15) . . ?
O14 U1 O1W 83.92(15) . . ?
O1 U1 O1W 66.15(11) . . ?
O12 U1 O1W 66.43(11) 4_676 . ?
O6 U1 O1W 141.89(11) 2_656 . ?
O9 U1 O1W 140.27(11) 1_556 . ?
O2 P1 O1 117.8(2) . . ?
O2 P1 O3 108.0(2) . . ?
O1 P1 O3 108.3(2) . . ?
O2 P1 C1 108.12(19) . . ?
O1 P1 C1 108.27(19) . . ?
O3 P1 C1 105.81(19) . . ?
O6 P2 O4 113.05(19) . . ?
O6 P2 O5 111.5(2) . . ?
O4 P2 O5 106.6(2) . . ?
O6 P2 C7 111.1(2) . . ?
O4 P2 C7 106.19(19) . . ?
O5 P2 C7 108.12(19) . . ?
O9 P3 O8 113.75(17) . . ?
O9 P3 O7 110.53(17) . . ?
O8 P3 O7 109.27(17) . . ?
O9 P3 C13 109.78(18) . . ?
O8 P3 C13 107.03(18) . . ?
O7 P3 C13 106.15(17) . . ?
O12 P4 O11 111.7(2) . . ?
O12 P4 O10 109.0(2) . . ?
O11 P4 O10 110.5(2) . . ?
O12 P4 C19 108.45(19) . . ?
O11 P4 C19 110.2(2) . . ?
O10 P4 C19 106.7(2) . . ?
P1 O1 U1 148.4(2) . . ?
P2 O6 U1 161.9(2) . 2_646 ?
P3 O9 U1 145.41(18) . 1_554 ?
P4 O12 U1 147.12(19) . 4_575 ?
C26 N1 C30 122.6(6) . . ?
C26 N1 H1 118.7 . . ?
C30 N1 H1 118.7 . . ?
C35 N2 C31 116.9(6) . . ?
C36 N3 C40 118.9(7) . . ?
C36 N3 H3 120.6 . . ?
C40 N3 H3 120.6 . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 P1 120.6(3) . . ?
C6 C1 P1 120.9(3) . . ?
C1 C2 C3 120.6(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C25 123.7(3) . . ?
C5 C4 C25 118.3(3) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 117.8(4) . . ?
C12 C7 P2 121.1(3) . . ?
C8 C7 P2 121.1(3) . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 117.2(4) . . ?
C9 C10 C25 124.3(3) . . ?
C11 C10 C25 118.5(3) . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 117.7(4) . . ?
C18 C13 P3 121.0(3) . . ?
C14 C13 P3 121.1(3) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.7(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C25 123.6(3) . . ?
C15 C16 C25 118.8(3) . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 121.8(4) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C24 117.5(4) . . ?
C20 C19 P4 121.5(3) . . ?
C24 C19 P4 120.0(3) . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.8(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 116.6(4) . . ?
C23 C22 C25 123.9(3) . . ?
C21 C22 C25 119.3(3) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 121.6(4) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C16 C25 C22 112.6(3) . . ?
C16 C25 C10 106.0(3) . . ?
C22 C25 C10 112.3(3) . . ?
C16 C25 C4 110.6(3) . . ?
C22 C25 C4 105.4(3) . . ?
C10 C25 C4 110.0(3) . . ?
N1 C26 C27 119.3(7) . . ?
N1 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 117.9(6) . . ?
C29 C28 C33 121.3(5) . . ?
C27 C28 C33 120.8(5) . . ?
C30 C29 C28 119.0(7) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
N1 C30 C29 120.6(7) . . ?
N1 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
N2 C31 C32 123.7(7) . . ?
N2 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C31 C32 C33 118.9(7) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C34 117.1(6) . . ?
C32 C33 C28 122.4(6) . . ?
C34 C33 C28 120.5(5) . . ?
C35 C34 C33 119.3(6) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N2 C35 C34 124.0(7) . . ?
N2 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
N3 C36 C37 121.8(8) . . ?
N3 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 121.2(6) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 115.3(6) . . ?
C39 C38 C38 122.0(7) . 3_465 ?
C37 C38 C38 122.6(6) . 3_465 ?
C40 C39 C38 120.5(7) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
N3 C40 C39 122.2(7) . . ?
N3 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?

_refine_diff_density_max         2.326
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.134



####################################################################### 
# 
# 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_UPF114TppmU-phen
_database_code_depnum_ccdc_archive 'CCDC 2295556'
loop_
_audit_author_name
_audit_author_address
'Tao Zheng'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H34 O30 P8 U3, 2(C12 H9 N2)'
_chemical_formula_sum            'C74 H52 N4 O30 P8 U3'
_chemical_formula_weight         2439.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   21.053(6)
_cell_length_b                   14.058(4)
_cell_length_c                   28.441(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.043(8)
_cell_angle_gamma                90
_cell_volume                     7856(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9774
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_F_000             4640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    6.421
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            107912
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.583
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9072
_reflns_number_gt                6923
_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    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0396P)²+24.2796P] 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         9072
_refine_ls_number_parameters     539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.000000 -0.65013(2) -0.250000 0.02972(8) Uani 1 2 d S T P . .
U2 U 0.15739(2) -0.59735(2) -0.03321(2) 0.02245(7) Uani 1 1 d . . . . .
P1 P 0.05851(7) -0.46608(9) -0.14741(5) 0.0269(3) Uani 1 1 d . . . . .
P2 P 0.41545(7) -0.02766(9) -0.04996(5) 0.0263(3) Uani 1 1 d . . . . .
P3 P 0.25688(7) -0.28378(10) -0.41837(5) 0.0289(3) Uani 1 1 d . . . . .
P4 P -0.01707(8) 0.17004(10) -0.34637(6) 0.0338(3) Uani 1 1 d . . . . .
O1 O 0.1155(2) -0.5015(3) -0.10193(14) 0.0362(9) Uani 1 1 d . . . . .
O2 O 0.0291(3) -0.5416(3) -0.18626(16) 0.0572(13) Uani 1 1 d . . . . .
O3 O 0.0025(2) -0.4168(3) -0.13273(19) 0.0527(12) Uani 1 1 d . . . . .
O4 O 0.38283(19) 0.0010(3) -0.01249(13) 0.0366(9) Uani 1 1 d . . . . .
O5 O 0.45712(18) -0.1208(3) -0.02951(14) 0.0349(9) Uani 1 1 d . . . . .
O6 O 0.45856(19) 0.0488(3) -0.06022(14) 0.0384(9) Uani 1 1 d . . . . .
O7 O 0.2984(2) -0.2061(3) -0.42884(14) 0.0393(10) Uani 1 1 d . . . . .
O8 O 0.19341(19) -0.3083(3) -0.46266(14) 0.0381(9) Uani 1 1 d . . . . .
O9 O 0.3003(2) -0.3750(3) -0.40032(17) 0.0452(11) Uani 1 1 d . . . . .
O10 O -0.0343(2) 0.2318(3) -0.30946(15) 0.0466(11) Uani 1 1 d . . . . .
O11 O -0.0759(2) 0.1240(3) -0.38650(15) 0.0419(10) Uani 1 1 d . . . . .
O12 O 0.0249(2) 0.2292(3) -0.37238(17) 0.0514(12) Uani 1 1 d . . . . .
H12A H -0.001(3) 0.262(5) -0.394(3) 0.077 Uiso 1 1 calc R U . . .
O13 O -0.0827(2) -0.6517(3) -0.24809(18) 0.0538(12) Uani 1 1 d . . . . .
O14 O 0.07866(18) -0.6611(2) -0.05505(14) 0.0314(8) Uani 1 1 d . . . . .
O15 O 0.23500(19) -0.5325(3) -0.01345(15) 0.0438(10) Uani 1 1 d . . . . .
N1 N 0.3829(4) -0.4026(5) 0.0571(2) 0.0678(19) Uani 1 1 d . . . . .
N2 N 0.4144(4) -0.5665(4) 0.0184(2) 0.069(2) Uani 1 1 d . . . . .
H2 H 0.416102 -0.562594 0.049034 0.083 Uiso 1 1 calc R U . . .
C1 C 0.0924(3) -0.3731(3) -0.17481(18) 0.0232(11) Uani 1 1 d . . . . .
C2 C 0.1555(3) -0.3840(4) -0.1798(2) 0.0368(14) Uani 1 1 d . . . . .
H2A H 0.180194 -0.439570 -0.168466 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1818(3) -0.3138(4) -0.2013(2) 0.0369(14) Uani 1 1 d . . . . .
H3 H 0.223891 -0.322922 -0.204382 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1464(2) -0.2295(3) -0.21855(17) 0.0208(10) Uani 1 1 d . . . . .
C5 C 0.0852(3) -0.2178(3) -0.2119(2) 0.0280(12) Uani 1 1 d . . . . .
H5 H 0.061226 -0.161308 -0.221974 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0586(3) -0.2891(4) -0.1904(2) 0.0312(12) Uani 1 1 d . . . . .
H6 H 0.017037 -0.279454 -0.186607 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3482(2) -0.0642(3) -0.10632(18) 0.0230(11) Uani 1 1 d . . . . .
C8 C 0.2812(3) -0.0552(3) -0.10957(19) 0.0263(11) Uani 1 1 d . . . . .
H8 H 0.271569 -0.032032 -0.082252 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2289(3) -0.0805(3) -0.15324(19) 0.0266(11) Uani 1 1 d . . . . .
H9 H 0.184125 -0.071154 -0.155708 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2422(3) -0.1201(3) -0.19394(18) 0.0222(10) Uani 1 1 d . . . . .
C11 C 0.3094(3) -0.1314(4) -0.1898(2) 0.0303(12) Uani 1 1 d . . . . .
H11 H 0.319376 -0.158715 -0.216094 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3621(3) -0.1020(4) -0.1465(2) 0.0332(13) Uani 1 1 d . . . . .
H12 H 0.406984 -0.107908 -0.144556 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2324(3) -0.2455(4) -0.36727(19) 0.0270(11) Uani 1 1 d . . . . .
C14 C 0.2567(3) -0.1602(4) -0.3429(2) 0.0326(13) Uani 1 1 d . . . . .
H14 H 0.284900 -0.122203 -0.353810 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2394(3) -0.1313(4) -0.3025(2) 0.0290(12) Uani 1 1 d . . . . .
H15 H 0.254394 -0.072532 -0.287692 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2003(2) -0.1881(3) -0.28381(18) 0.0210(10) Uani 1 1 d . . . . .
C17 C 0.1742(3) -0.2720(4) -0.3096(2) 0.0336(13) Uani 1 1 d . . . . .
H17 H 0.145548 -0.309923 -0.299105 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1904(3) -0.2991(4) -0.3504(2) 0.0358(14) Uani 1 1 d . . . . .
H18 H 0.172363 -0.355383 -0.367055 0.043 Uiso 1 1 calc R U . . .
C19 C 0.0415(3) 0.0789(3) -0.3134(2) 0.0301(12) Uani 1 1 d . . . . .
C20 C 0.0255(3) -0.0154(4) -0.3262(2) 0.0330(13) Uani 1 1 d . . . . .
H20 H -0.015445 -0.030729 -0.351635 0.040 Uiso 1 1 calc R U . . .
C21 C 0.0696(3) -0.0869(3) -0.3014(2) 0.0290(12) Uani 1 1 d . . . . .
H21 H 0.057865 -0.149763 -0.310584 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1311(3) -0.0675(3) -0.26301(18) 0.0223(10) Uani 1 1 d . . . . .
C23 C 0.1472(3) 0.0274(3) -0.2508(2) 0.0313(12) Uani 1 1 d . . . . .
H23 H 0.188305 0.042798 -0.225479 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1032(3) 0.0989(4) -0.2756(2) 0.0366(14) Uani 1 1 d . . . . .
H24 H 0.115080 0.161873 -0.266737 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1798(2) -0.1515(3) -0.24000(18) 0.0203(10) Uani 1 1 d . . . . .
C26 C 0.3660(5) -0.3198(6) 0.0740(3) 0.081(3) Uani 1 1 d . . . . .
H26 H 0.370341 -0.317057 0.107694 0.098 Uiso 1 1 calc R U . . .
C27 C 0.3426(5) -0.2384(7) 0.0450(3) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.332030 -0.183537 0.058937 0.096 Uiso 1 1 calc R U . . .
C28 C 0.3357(4) -0.2420(6) -0.0042(4) 0.075(2) Uani 1 1 d . . . . .
H28 H 0.320835 -0.188494 -0.024432 0.090 Uiso 1 1 calc R U . . .
C29 C 0.3511(4) -0.3270(6) -0.0250(3) 0.063(2) Uani 1 1 d . . . . .
C30 C 0.3745(4) -0.4039(5) 0.0078(3) 0.059(2) Uani 1 1 d . . . . .
C31 C 0.3454(5) -0.3369(7) -0.0760(3) 0.081(3) Uani 1 1 d . . . . .
H31 H 0.329769 -0.285565 -0.097689 0.097 Uiso 1 1 calc R U . . .
C32 C 0.3618(5) -0.4173(7) -0.0941(3) 0.080(3) Uani 1 1 d . . . . .
H32 H 0.357299 -0.421163 -0.127757 0.095 Uiso 1 1 calc R U . . .
C33 C 0.3860(4) -0.4966(6) -0.0618(3) 0.062(2) Uani 1 1 d . . . . .
C34 C 0.3918(4) -0.4903(5) -0.0118(2) 0.056(2) Uani 1 1 d . . . . .
C35 C 0.4055(5) -0.5832(7) -0.0776(3) 0.077(3) Uani 1 1 d . . . . .
H35 H 0.401514 -0.589889 -0.111122 0.092 Uiso 1 1 calc R U . . .
C36 C 0.4302(5) -0.6579(6) -0.0451(3) 0.084(3) Uani 1 1 d . . . . .
H36 H 0.443935 -0.714308 -0.055712 0.100 Uiso 1 1 calc R U . . .
C37 C 0.4339(5) -0.6461(6) 0.0038(3) 0.085(3) Uani 1 1 d . . . . .
H37 H 0.450434 -0.695357 0.026808 0.102 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 O13 1.760(4) . ?
U1 O13 1.761(4) 2_554 ?
U1 O2 2.278(4) 2_554 ?
U1 O2 2.278(4) . ?
U1 O10 2.294(4) 1_545 ?
U1 O10 2.294(4) 2_544 ?
U2 O15 1.777(4) . ?
U2 O14 1.788(3) . ?
U2 O4 2.243(4) 7_545 ?
U2 O7 2.256(4) 4_544 ?
U2 O1 2.275(3) . ?
U2 O8 2.295(4) 6_546 ?
P1 O2 1.497(4) . ?
P1 O1 1.498(4) . ?
P1 O3 1.549(4) . ?
P1 C1 1.796(5) . ?
P2 O6 1.501(4) . ?
P2 O4 1.515(4) . ?
P2 O5 1.567(4) . ?
P2 C7 1.791(5) . ?
P3 O7 1.494(4) . ?
P3 O8 1.511(4) . ?
P3 O9 1.551(4) . ?
P3 C13 1.791(5) . ?
P4 O11 1.496(4) . ?
P4 O10 1.503(4) . ?
P4 O12 1.578(4) . ?
P4 C19 1.792(5) . ?
O12 H12A 0.80(8) . ?
N1 C30 1.348(9) . ?
N1 C26 1.356(11) . ?
N2 C37 1.311(11) . ?
N2 C34 1.349(9) . ?
N2 H2 0.8600 . ?
C1 C6 1.368(7) . ?
C1 C2 1.393(8) . ?
C2 C3 1.378(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.392(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(7) . ?
C4 C25 1.542(6) . ?
C5 C6 1.391(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.384(7) . ?
C7 C8 1.385(7) . ?
C8 C9 1.378(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(7) . ?
C10 C25 1.549(7) . ?
C11 C12 1.391(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.373(7) . ?
C13 C14 1.387(7) . ?
C14 C15 1.385(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(7) . ?
C16 C25 1.546(7) . ?
C17 C18 1.377(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.384(7) . ?
C19 C24 1.385(8) . ?
C20 C21 1.378(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(7) . ?
C22 C25 1.547(7) . ?
C23 C24 1.378(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C27 1.392(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.355(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.422(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(10) . ?
C29 C31 1.419(11) . ?
C30 C34 1.437(11) . ?
C31 C32 1.336(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.418(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(9) . ?
C33 C35 1.409(12) . ?
C35 C36 1.373(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(11) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?

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
O13 U1 O13 178.5(3) . 2_554 ?
O13 U1 O2 92.7(2) . 2_554 ?
O13 U1 O2 88.3(2) 2_554 2_554 ?
O13 U1 O2 88.32(19) . . ?
O13 U1 O2 92.7(2) 2_554 . ?
O2 U1 O2 95.9(2) 2_554 . ?
O13 U1 O10 87.75(18) . 1_545 ?
O13 U1 O10 91.2(2) 2_554 1_545 ?
O2 U1 O10 88.53(15) 2_554 1_545 ?
O2 U1 O10 174.18(16) . 1_545 ?
O13 U1 O10 91.2(2) . 2_544 ?
O13 U1 O10 87.75(18) 2_554 2_544 ?
O2 U1 O10 174.18(16) 2_554 2_544 ?
O2 U1 O10 88.53(15) . 2_544 ?
O10 U1 O10 87.3(2) 1_545 2_544 ?
O15 U2 O14 178.18(18) . . ?
O15 U2 O4 90.15(17) . 7_545 ?
O14 U2 O4 90.47(15) . 7_545 ?
O15 U2 O7 90.51(18) . 4_544 ?
O14 U2 O7 89.08(16) . 4_544 ?
O4 U2 O7 173.12(14) 7_545 4_544 ?
O15 U2 O1 89.80(16) . . ?
O14 U2 O1 88.47(15) . . ?
O4 U2 O1 91.70(14) 7_545 . ?
O7 U2 O1 95.15(14) 4_544 . ?
O15 U2 O8 92.44(17) . 6_546 ?
O14 U2 O8 89.32(16) . 6_546 ?
O4 U2 O8 85.26(14) 7_545 6_546 ?
O7 U2 O8 87.88(14) 4_544 6_546 ?
O1 U2 O8 176.22(13) . 6_546 ?
O2 P1 O1 113.1(2) . . ?
O2 P1 O3 111.3(3) . . ?
O1 P1 O3 111.5(2) . . ?
O2 P1 C1 108.6(2) . . ?
O1 P1 C1 107.2(2) . . ?
O3 P1 C1 104.5(2) . . ?
O6 P2 O4 113.9(2) . . ?
O6 P2 O5 111.9(2) . . ?
O4 P2 O5 107.2(2) . . ?
O6 P2 C7 111.7(2) . . ?
O4 P2 C7 107.1(2) . . ?
O5 P2 C7 104.5(2) . . ?
O7 P3 O8 114.0(2) . . ?
O7 P3 O9 110.7(2) . . ?
O8 P3 O9 109.1(2) . . ?
O7 P3 C13 107.6(2) . . ?
O8 P3 C13 108.6(2) . . ?
O9 P3 C13 106.7(2) . . ?
O11 P4 O10 116.2(3) . . ?
O11 P4 O12 108.6(3) . . ?
O10 P4 O12 109.8(3) . . ?
O11 P4 C19 108.4(2) . . ?
O10 P4 C19 109.9(3) . . ?
O12 P4 C19 103.1(3) . . ?
P1 O1 U2 151.8(2) . . ?
P1 O2 U1 169.8(3) . . ?
P2 O4 U2 158.3(3) . 7_545 ?
P3 O7 U2 164.2(3) . 4_554 ?
P3 O8 U2 140.9(2) . 6_545 ?
P4 O10 U1 147.4(3) . 1_565 ?
P4 O12 H12A 109.5 . . ?
C30 N1 C26 115.3(7) . . ?
C37 N2 C34 123.7(7) . . ?
C37 N2 H2 118.2 . . ?
C34 N2 H2 118.2 . . ?
C6 C1 C2 117.8(5) . . ?
C6 C1 P1 121.8(4) . . ?
C2 C1 P1 120.4(4) . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C25 123.4(4) . . ?
C3 C4 C25 118.9(4) . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 121.3(5) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C12 C7 C8 119.5(5) . . ?
C12 C7 P2 121.1(4) . . ?
C8 C7 P2 119.5(4) . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.0(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 118.4(5) . . ?
C11 C10 C25 124.7(4) . . ?
C9 C10 C25 116.9(4) . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.5(5) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 118.0(5) . . ?
C18 C13 P3 121.8(4) . . ?
C14 C13 P3 120.1(4) . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 117.6(5) . . ?
C15 C16 C25 119.7(4) . . ?
C17 C16 C25 122.3(4) . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C13 C18 C17 121.9(5) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C24 118.0(5) . . ?
C20 C19 P4 119.4(4) . . ?
C24 C19 P4 122.6(4) . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 121.8(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 117.5(5) . . ?
C21 C22 C25 118.2(4) . . ?
C23 C22 C25 124.1(4) . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 121.4(5) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C4 C25 C16 112.4(4) . . ?
C4 C25 C22 112.5(4) . . ?
C16 C25 C22 104.4(4) . . ?
C4 C25 C10 103.7(4) . . ?
C16 C25 C10 112.3(4) . . ?
C22 C25 C10 111.9(4) . . ?
N1 C26 C27 125.3(8) . . ?
N1 C26 H26 117.4 . . ?
C27 C26 H26 117.4 . . ?
C28 C27 C26 117.7(9) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
C27 C28 C29 120.3(8) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C31 119.1(8) . . ?
C30 C29 C28 116.8(7) . . ?
C31 C29 C28 124.1(8) . . ?
N1 C30 C29 124.5(8) . . ?
N1 C30 C34 117.3(7) . . ?
C29 C30 C34 118.2(7) . . ?
C32 C31 C29 122.5(8) . . ?
C32 C31 H31 118.7 . . ?
C29 C31 H31 118.7 . . ?
C31 C32 C33 119.9(8) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C35 117.1(7) . . ?
C34 C33 C32 119.5(8) . . ?
C35 C33 C32 123.4(8) . . ?
N2 C34 C33 119.0(8) . . ?
N2 C34 C30 120.2(6) . . ?
C33 C34 C30 120.8(7) . . ?
C36 C35 C33 121.9(8) . . ?
C36 C35 H35 119.0 . . ?
C33 C35 H35 119.0 . . ?
C35 C36 C37 117.3(9) . . ?
C35 C36 H36 121.3 . . ?
C37 C36 H36 121.3 . . ?
N2 C37 C36 120.9(8) . . ?
N2 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?

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
O2 P1 O1 U2 -62.3(6) . . . . ?
O3 P1 O1 U2 64.1(6) . . . . ?
C1 P1 O1 U2 177.9(5) . . . . ?
O1 P1 O2 U1 -83.6(16) . . . . ?
O3 P1 O2 U1 149.9(16) . . . . ?
C1 P1 O2 U1 35.3(17) . . . . ?
O6 P2 O4 U2 21.3(7) . . . 7_545 ?
O5 P2 O4 U2 145.7(6) . . . 7_545 ?
C7 P2 O4 U2 -102.7(6) . . . 7_545 ?
O8 P3 O7 U2 -14.0(11) . . . 4_554 ?
O9 P3 O7 U2 109.4(10) . . . 4_554 ?
C13 P3 O7 U2 -134.4(9) . . . 4_554 ?
O7 P3 O8 U2 86.6(4) . . . 6_545 ?
O9 P3 O8 U2 -37.6(4) . . . 6_545 ?
C13 P3 O8 U2 -153.5(3) . . . 6_545 ?
O11 P4 O10 U1 -161.4(4) . . . 1_565 ?
O12 P4 O10 U1 -37.6(5) . . . 1_565 ?
C19 P4 O10 U1 75.1(5) . . . 1_565 ?
O2 P1 C1 C6 102.6(5) . . . . ?
O1 P1 C1 C6 -134.9(4) . . . . ?
O3 P1 C1 C6 -16.4(5) . . . . ?
O2 P1 C1 C2 -78.8(5) . . . . ?
O1 P1 C1 C2 43.7(5) . . . . ?
O3 P1 C1 C2 162.3(5) . . . . ?
C6 C1 C2 C3 -2.1(9) . . . . ?
P1 C1 C2 C3 179.2(5) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C2 C3 C4 C5 1.9(9) . . . . ?
C2 C3 C4 C25 177.1(5) . . . . ?
C3 C4 C5 C6 -2.3(8) . . . . ?
C25 C4 C5 C6 -177.3(5) . . . . ?
C2 C1 C6 C5 1.8(8) . . . . ?
P1 C1 C6 C5 -179.6(4) . . . . ?
C4 C5 C6 C1 0.4(9) . . . . ?
O6 P2 C7 C12 60.0(5) . . . . ?
O4 P2 C7 C12 -174.7(4) . . . . ?
O5 P2 C7 C12 -61.2(5) . . . . ?
O6 P2 C7 C8 -120.5(4) . . . . ?
O4 P2 C7 C8 4.8(5) . . . . ?
O5 P2 C7 C8 118.3(4) . . . . ?
C12 C7 C8 C9 -2.4(8) . . . . ?
P2 C7 C8 C9 178.1(4) . . . . ?
C7 C8 C9 C10 3.3(8) . . . . ?
C8 C9 C10 C11 -1.4(7) . . . . ?
C8 C9 C10 C25 176.5(4) . . . . ?
C9 C10 C11 C12 -1.3(8) . . . . ?
C25 C10 C11 C12 -179.1(5) . . . . ?
C8 C7 C12 C11 -0.4(8) . . . . ?
P2 C7 C12 C11 179.1(4) . . . . ?
C10 C11 C12 C7 2.2(8) . . . . ?
O7 P3 C13 C18 176.3(5) . . . . ?
O8 P3 C13 C18 52.5(5) . . . . ?
O9 P3 C13 C18 -64.9(5) . . . . ?
O7 P3 C13 C14 -4.8(5) . . . . ?
O8 P3 C13 C14 -128.6(5) . . . . ?
O9 P3 C13 C14 114.0(5) . . . . ?
C18 C13 C14 C15 0.6(9) . . . . ?
P3 C13 C14 C15 -178.3(4) . . . . ?
C13 C14 C15 C16 3.1(9) . . . . ?
C14 C15 C16 C17 -5.2(8) . . . . ?
C14 C15 C16 C25 -177.6(5) . . . . ?
C15 C16 C17 C18 3.7(8) . . . . ?
C25 C16 C17 C18 175.9(5) . . . . ?
C14 C13 C18 C17 -2.2(9) . . . . ?
P3 C13 C18 C17 176.8(5) . . . . ?
C16 C17 C18 C13 0.0(9) . . . . ?
O11 P4 C19 C20 -2.9(6) . . . . ?
O10 P4 C19 C20 125.1(5) . . . . ?
O12 P4 C19 C20 -117.9(5) . . . . ?
O11 P4 C19 C24 176.6(5) . . . . ?
O10 P4 C19 C24 -55.4(6) . . . . ?
O12 P4 C19 C24 61.6(6) . . . . ?
C24 C19 C20 C21 0.6(9) . . . . ?
P4 C19 C20 C21 -179.9(4) . . . . ?
C19 C20 C21 C22 0.2(9) . . . . ?
C20 C21 C22 C23 -0.8(8) . . . . ?
C20 C21 C22 C25 -175.5(5) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
C25 C22 C23 C24 175.1(5) . . . . ?
C22 C23 C24 C19 0.0(9) . . . . ?
C20 C19 C24 C23 -0.7(9) . . . . ?
P4 C19 C24 C23 179.8(5) . . . . ?
C5 C4 C25 C16 -129.0(5) . . . . ?
C3 C4 C25 C16 56.0(6) . . . . ?
C5 C4 C25 C22 -11.6(6) . . . . ?
C3 C4 C25 C22 173.5(5) . . . . ?
C5 C4 C25 C10 109.5(5) . . . . ?
C3 C4 C25 C10 -65.4(6) . . . . ?
C15 C16 C25 C4 -170.9(4) . . . . ?
C17 C16 C25 C4 17.1(6) . . . . ?
C15 C16 C25 C22 66.9(5) . . . . ?
C17 C16 C25 C22 -105.1(5) . . . . ?
C15 C16 C25 C10 -54.5(6) . . . . ?
C17 C16 C25 C10 133.5(5) . . . . ?
C21 C22 C25 C4 -57.4(6) . . . . ?
C23 C22 C25 C4 128.3(5) . . . . ?
C21 C22 C25 C16 64.7(5) . . . . ?
C23 C22 C25 C16 -109.6(5) . . . . ?
C21 C22 C25 C10 -173.7(5) . . . . ?
C23 C22 C25 C10 12.1(7) . . . . ?
C11 C10 C25 C4 115.7(5) . . . . ?
C9 C10 C25 C4 -62.1(5) . . . . ?
C11 C10 C25 C16 -5.8(7) . . . . ?
C9 C10 C25 C16 176.4(4) . . . . ?
C11 C10 C25 C22 -122.8(5) . . . . ?
C9 C10 C25 C22 59.4(6) . . . . ?
C30 N1 C26 C27 -1.3(13) . . . . ?
N1 C26 C27 C28 0.4(14) . . . . ?
C26 C27 C28 C29 1.0(13) . . . . ?
C27 C28 C29 C30 -1.3(12) . . . . ?
C27 C28 C29 C31 -179.9(8) . . . . ?
C26 N1 C30 C29 0.8(11) . . . . ?
C26 N1 C30 C34 -180.0(7) . . . . ?
C31 C29 C30 N1 179.0(7) . . . . ?
C28 C29 C30 N1 0.4(11) . . . . ?
C31 C29 C30 C34 -0.2(11) . . . . ?
C28 C29 C30 C34 -178.8(7) . . . . ?
C30 C29 C31 C32 -0.1(13) . . . . ?
C28 C29 C31 C32 178.4(8) . . . . ?
C29 C31 C32 C33 -0.2(14) . . . . ?
C31 C32 C33 C34 0.7(13) . . . . ?
C31 C32 C33 C35 -178.8(8) . . . . ?
C37 N2 C34 C33 2.7(11) . . . . ?
C37 N2 C34 C30 -176.9(7) . . . . ?
C35 C33 C34 N2 -1.0(11) . . . . ?
C32 C33 C34 N2 179.5(7) . . . . ?
C35 C33 C34 C30 178.6(7) . . . . ?
C32 C33 C34 C30 -0.9(11) . . . . ?
N1 C30 C34 N2 1.0(10) . . . . ?
C29 C30 C34 N2 -179.7(7) . . . . ?
N1 C30 C34 C33 -178.6(7) . . . . ?
C29 C30 C34 C33 0.7(10) . . . . ?
C34 C33 C35 C36 -1.0(12) . . . . ?
C32 C33 C35 C36 178.5(8) . . . . ?
C33 C35 C36 C37 1.5(14) . . . . ?
C34 N2 C37 C36 -2.2(13) . . . . ?
C35 C36 C37 N2 0.1(14) . . . . ?

_refine_diff_density_max         2.221
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.162



