# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_bptc-bpy-u
_database_code_depnum_ccdc_archive 'CCDC 1044245'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H24 N4 O11 U'
_chemical_formula_weight         938.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6640(19)
_cell_length_b                   11.505(2)
_cell_length_c                   14.704(3)
_cell_angle_alpha                83.42(3)
_cell_angle_beta                 74.84(3)
_cell_angle_gamma                84.16(3)
_cell_volume                     1563.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    5.268
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4188
_exptl_absorpt_correction_T_max  0.4188
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5109
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5109
_reflns_number_gt                4691
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5109
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.51304(2) 0.639562(16) 0.631940(12) 0.01264(11) Uani 1 1 d . . .
O1 O 0.3329(5) 0.6831(4) 0.6920(3) 0.0181(9) Uani 1 1 d . . .
O2 O 0.6894(5) 0.5900(4) 0.5715(3) 0.0192(9) Uani 1 1 d . . .
O4 O 0.3241(5) 0.9271(4) 0.5425(3) 0.0211(10) Uani 1 1 d . . .
O7 O 0.5369(5) 0.5376(4) 0.7767(3) 0.0159(9) Uani 1 1 d . . .
O5 O 0.6046(5) 0.7606(4) 0.7141(3) 0.0203(9) Uani 1 1 d . . .
O9 O 0.4184(4) 0.6340(3) 0.4959(3) 0.0159(9) Uani 1 1 d . . .
O6 O 0.8035(5) 0.7429(4) 0.7668(3) 0.0247(10) Uani 1 1 d . . .
O10 O 0.5483(5) 0.5568(3) 0.3639(3) 0.0154(9) Uani 1 1 d . . .
O3 O 0.5315(5) 0.8167(3) 0.5372(3) 0.0177(9) Uani 1 1 d . . .
O11 O 0.6327(5) 0.9623(4) 0.0523(3) 0.0214(10) Uani 1 1 d . . .
N1 N 0.0017(6) 0.5029(5) 0.7847(4) 0.0198(12) Uani 1 1 d . . .
H1 H 0.0006 0.5472 0.8282 0.024 Uiso 1 1 calc R . .
O8 O 0.3285(5) 0.5022(4) 0.8831(3) 0.0225(10) Uani 1 1 d . . .
N3 N 0.9937(6) 0.3368(5) 1.0897(4) 0.0206(12) Uani 1 1 d . . .
N2 N 0.0071(6) 0.1640(5) 0.4155(4) 0.0197(12) Uani 1 1 d . . .
H2 H 0.0045 0.1212 0.3718 0.03(2) Uiso 1 1 calc R . .
N4 N 1.0016(6) -0.0254(5) 0.7302(4) 0.0221(12) Uani 1 1 d . . .
C20 C 0.0051(7) 0.3655(6) 0.6393(4) 0.0178(13) Uani 1 1 d . . .
C11 C 0.4200(7) 0.7156(6) 0.0682(4) 0.0196(13) Uani 1 1 d . . .
H11 H 0.3643 0.7153 0.1303 0.024 Uiso 1 1 calc R . .
C33 C 0.9982(7) 0.1155(6) 0.8756(4) 0.0196(14) Uani 1 1 d . . .
C10 C 0.5298(7) 0.7912(5) 0.0359(4) 0.0163(13) Uani 1 1 d . . .
C3 C 0.4575(7) 0.9710(6) 0.3393(4) 0.0173(13) Uani 1 1 d . . .
H3 H 0.4346 1.0409 0.3678 0.021 Uiso 1 1 calc R . .
C2 C 0.4570(6) 0.8654(5) 0.3949(4) 0.0133(11) Uani 1 1 d . . .
C15 C 0.6739(7) 0.7378(5) 0.7786(4) 0.0176(13) Uani 1 1 d . . .
C19 C 0.1317(7) 0.3894(6) 0.6590(4) 0.0186(13) Uani 1 1 d . . .
H19 H 0.2199 0.3597 0.6236 0.022 Uiso 1 1 calc R . .
C36 C 1.1208(8) 0.0174(6) 0.7380(5) 0.0238(15) Uani 1 1 d . . .
H36 H 1.2065 -0.0010 0.6939 0.029 Uiso 1 1 calc R . .
C18 C 0.1257(8) 0.4580(6) 0.7318(5) 0.0231(14) Uani 1 1 d . . .
H18 H 0.2113 0.4733 0.7443 0.028 Uiso 1 1 calc R . .
C12 C 0.3931(7) 0.6406(5) 0.0084(4) 0.0169(12) Uani 1 1 d . . .
H12 H 0.3210 0.5891 0.0314 0.020 Uiso 1 1 calc R . .
C16 C 0.5822(7) 0.7188(5) 0.8798(4) 0.0170(13) Uani 1 1 d . . .
C6 C 0.5133(6) 0.7613(5) 0.2536(4) 0.0152(12) Uani 1 1 d . . .
H6 H 0.5294 0.6915 0.2249 0.018 Uiso 1 1 calc R . .
C22 C -0.1219(8) 0.4769(6) 0.7678(5) 0.0240(15) Uani 1 1 d . . .
H22 H -0.2087 0.5047 0.8063 0.029 Uiso 1 1 calc R . .
C26 C 0.1072(8) 0.1368(6) 0.4626(5) 0.0240(15) Uani 1 1 d . . .
H26 H 0.1751 0.0743 0.4467 0.029 Uiso 1 1 calc R . .
C1 C 0.4314(7) 0.8700(5) 0.5009(4) 0.0172(13) Uani 1 1 d . . .
C27 C 0.1108(7) 0.2019(6) 0.5360(4) 0.0205(13) Uani 1 1 d . . .
H27 H 0.1804 0.1830 0.5697 0.025 Uiso 1 1 calc R . .
C30 C 0.9966(7) 0.1921(6) 0.9514(4) 0.0186(13) Uani 1 1 d . . .
C8 C 0.4838(6) 0.6420(5) 0.4082(4) 0.0129(12) Uani 1 1 d . . .
C5 C 0.5169(7) 0.8676(5) 0.1988(4) 0.0149(12) Uani 1 1 d . . .
C29 C 0.8944(7) 0.1834(6) 1.0389(4) 0.0190(13) Uani 1 1 d . . .
H29 H 0.8261 0.1284 1.0512 0.023 Uiso 1 1 calc R . .
C14 C 0.4404(7) 0.5534(5) 0.8543(4) 0.0181(13) Uani 1 1 d . . .
C37 C 1.1250(7) 0.0877(6) 0.8079(4) 0.0229(14) Uani 1 1 d . . .
H37 H 1.2111 0.1159 0.8096 0.027 Uiso 1 1 calc R . .
C7 C 0.4856(6) 0.7584(5) 0.3524(4) 0.0153(12) Uani 1 1 d . . .
C9 C 0.5639(7) 0.8795(6) 0.0914(4) 0.0191(13) Uani 1 1 d . . .
C25 C -0.0904(7) 0.2556(6) 0.4332(4) 0.0221(14) Uani 1 1 d . . .
H25 H -0.1569 0.2734 0.3970 0.025(19) Uiso 1 1 calc R . .
C24 C -0.0922(7) 0.3236(6) 0.5053(4) 0.0215(14) Uani 1 1 d . . .
H24 H -0.1599 0.3870 0.5182 0.026 Uiso 1 1 calc R . .
C31 C 1.0980(7) 0.2759(6) 0.9366(5) 0.0207(14) Uani 1 1 d . . .
H31 H 1.1682 0.2834 0.8797 0.025 Uiso 1 1 calc R . .
C17 C 0.6101(7) 0.7902(5) 0.9422(4) 0.0155(12) Uani 1 1 d . . .
H17 H 0.6852 0.8391 0.9206 0.019 Uiso 1 1 calc R . .
C28 C 0.8956(7) 0.2567(6) 1.1068(4) 0.0220(14) Uani 1 1 d . . .
H28 H 0.8280 0.2507 1.1649 0.026 Uiso 1 1 calc R . .
C13 C 0.4727(7) 0.6414(5) -0.0860(4) 0.0166(13) Uani 1 1 d . . .
C32 C 1.0927(7) 0.3474(6) 1.0071(4) 0.0200(14) Uani 1 1 d . . .
H32 H 1.1591 0.4037 0.9969 0.024 Uiso 1 1 calc R . .
C23 C 0.0087(7) 0.2958(6) 0.5584(4) 0.0178(13) Uani 1 1 d . . .
C35 C 0.8813(8) 0.0024(6) 0.7945(5) 0.0235(14) Uani 1 1 d . . .
H35 H 0.7967 -0.0257 0.7899 0.028 Uiso 1 1 calc R . .
C4 C 0.4917(7) 0.9734(5) 0.2419(4) 0.0169(12) Uani 1 1 d . . .
H4 H 0.4982 1.0448 0.2049 0.020 Uiso 1 1 calc R . .
C34 C 0.8730(7) 0.0708(6) 0.8685(4) 0.0217(14) Uani 1 1 d . . .
H34 H 0.7859 0.0863 0.9122 0.026 Uiso 1 1 calc R . .
C21 C -0.1248(7) 0.4102(6) 0.6954(4) 0.0203(14) Uani 1 1 d . . .
H21 H -0.2117 0.3957 0.6845 0.024 Uiso 1 1 calc R . .


_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 O2 1.773(5) . ?
U1 O1 1.784(5) . ?
U1 O5 2.319(4) . ?
U1 O3 2.328(4) . ?
U1 O7 2.363(4) . ?
U1 O10 2.384(4) 2_666 ?
U1 O9 2.417(4) . ?
O4 C1 1.226(8) . ?
O7 C14 1.289(7) . ?
O5 C15 1.286(8) . ?
O9 C8 1.277(7) . ?
O6 C15 1.225(8) . ?
O10 C8 1.258(7) . ?
O10 U1 2.384(4) 2_666 ?
O3 C1 1.293(8) . ?
O11 C9 1.219(8) . ?
N1 C18 1.337(9) . ?
N1 C22 1.350(9) . ?
O8 C14 1.237(8) . ?
N3 C32 1.337(8) . ?
N3 C28 1.346(9) . ?
N2 C26 1.324(9) . ?
N2 C25 1.341(9) . ?
N4 C35 1.329(9) . ?
N4 C36 1.334(9) . ?
C20 C19 1.388(10) . ?
C20 C21 1.394(9) . ?
C20 C23 1.502(8) . ?
C11 C12 1.387(9) . ?
C11 C10 1.392(9) . ?
C33 C34 1.394(10) . ?
C33 C37 1.396(9) . ?
C33 C30 1.495(9) . ?
C10 C17 1.394(8) 1_554 ?
C10 C9 1.485(9) . ?
C3 C4 1.380(9) . ?
C3 C2 1.384(8) . ?
C2 C7 1.414(8) . ?
C2 C1 1.519(8) . ?
C15 C16 1.524(8) . ?
C19 C18 1.387(9) . ?
C36 C37 1.390(9) . ?
C12 C13 1.400(8) . ?
C16 C17 1.392(8) . ?
C16 C13 1.406(9) 1_556 ?
C6 C5 1.384(9) . ?
C6 C7 1.404(8) . ?
C22 C21 1.389(9) . ?
C26 C27 1.391(9) . ?
C27 C23 1.394(9) . ?
C30 C29 1.402(9) . ?
C30 C31 1.403(9) . ?
C8 C7 1.488(8) . ?
C5 C4 1.406(8) . ?
C5 C9 1.518(8) . ?
C29 C28 1.382(9) . ?
C14 C13 1.518(8) 1_556 ?
C25 C24 1.383(9) . ?
C24 C23 1.393(10) . ?
C31 C32 1.383(9) . ?
C17 C10 1.394(8) 1_556 ?
C13 C16 1.406(9) 1_554 ?
C13 C14 1.518(8) 1_554 ?
C35 C34 1.396(9) . ?

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
O2 U1 O1 177.36(17) . . ?
O2 U1 O5 90.81(18) . . ?
O1 U1 O5 91.55(18) . . ?
O2 U1 O3 90.77(18) . . ?
O1 U1 O3 90.95(18) . . ?
O5 U1 O3 75.89(15) . . ?
O2 U1 O7 92.34(18) . . ?
O1 U1 O7 87.33(17) . . ?
O5 U1 O7 70.71(15) . . ?
O3 U1 O7 146.49(14) . . ?
O2 U1 O10 86.52(17) . 2_666 ?
O1 U1 O10 90.89(18) . 2_666 ?
O5 U1 O10 142.08(14) . 2_666 ?
O3 U1 O10 141.89(14) . 2_666 ?
O7 U1 O10 71.62(14) . 2_666 ?
O2 U1 O9 93.27(17) . . ?
O1 U1 O9 85.51(17) . . ?
O5 U1 O9 143.96(14) . . ?
O3 U1 O9 68.27(14) . . ?
O7 U1 O9 144.67(14) . . ?
O10 U1 O9 73.95(14) 2_666 . ?
C14 O7 U1 120.8(4) . . ?
C15 O5 U1 131.8(4) . . ?
C8 O9 U1 129.2(4) . . ?
C8 O10 U1 131.7(4) . 2_666 ?
C1 O3 U1 125.2(4) . . ?
C18 N1 C22 118.1(6) . . ?
C32 N3 C28 121.2(6) . . ?
C26 N2 C25 122.6(6) . . ?
C35 N4 C36 116.4(6) . . ?
C19 C20 C21 118.2(6) . . ?
C19 C20 C23 120.7(6) . . ?
C21 C20 C23 121.1(6) . . ?
C12 C11 C10 120.4(6) . . ?
C34 C33 C37 117.4(6) . . ?
C34 C33 C30 121.4(6) . . ?
C37 C33 C30 121.2(6) . . ?
C11 C10 C17 118.3(6) . 1_554 ?
C11 C10 C9 125.4(5) . . ?
C17 C10 C9 116.2(6) 1_554 . ?
C4 C3 C2 120.6(6) . . ?
C3 C2 C7 120.0(6) . . ?
C3 C2 C1 117.6(5) . . ?
C7 C2 C1 122.3(5) . . ?
O6 C15 O5 125.8(6) . . ?
O6 C15 C16 117.8(5) . . ?
O5 C15 C16 115.9(6) . . ?
C18 C19 C20 119.6(6) . . ?
N4 C36 C37 124.0(6) . . ?
N1 C18 C19 122.5(7) . . ?
C11 C12 C13 121.0(6) . . ?
C17 C16 C13 118.5(5) . 1_556 ?
C17 C16 C15 114.4(5) . . ?
C13 C16 C15 127.1(5) 1_556 . ?
C5 C6 C7 120.2(5) . . ?
N1 C22 C21 122.7(6) . . ?
N2 C26 C27 119.9(6) . . ?
O4 C1 O3 126.5(6) . . ?
O4 C1 C2 118.3(6) . . ?
O3 C1 C2 115.1(5) . . ?
C26 C27 C23 119.2(6) . . ?
C29 C30 C31 117.9(6) . . ?
C29 C30 C33 121.5(6) . . ?
C31 C30 C33 120.5(6) . . ?
O10 C8 O9 124.4(5) . . ?
O10 C8 C7 116.3(5) . . ?
O9 C8 C7 119.4(5) . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 C9 123.8(5) . . ?
C4 C5 C9 115.7(5) . . ?
C28 C29 C30 119.8(6) . . ?
O8 C14 O7 125.5(6) . . ?
O8 C14 C13 119.2(5) . 1_556 ?
O7 C14 C13 115.3(6) . 1_556 ?
C36 C37 C33 119.1(7) . . ?
C6 C7 C2 119.0(5) . . ?
C6 C7 C8 118.2(5) . . ?
C2 C7 C8 122.7(5) . . ?
O11 C9 C10 121.0(5) . . ?
O11 C9 C5 118.0(6) . . ?
C10 C9 C5 120.9(5) . . ?
N2 C25 C24 120.1(6) . . ?
C25 C24 C23 119.0(6) . . ?
C32 C31 C30 119.5(6) . . ?
C16 C17 C10 122.4(6) . 1_556 ?
N3 C28 C29 120.6(6) . . ?
C12 C13 C16 119.3(6) . 1_554 ?
C12 C13 C14 117.7(6) . 1_554 ?
C16 C13 C14 123.0(5) 1_554 1_554 ?
N3 C32 C31 121.0(6) . . ?
C24 C23 C27 119.1(6) . . ?
C24 C23 C20 119.9(6) . . ?
C27 C23 C20 120.9(6) . . ?
N4 C35 C34 124.5(7) . . ?
C3 C4 C5 119.9(6) . . ?
C33 C34 C35 118.5(6) . . ?
C22 C21 C20 118.8(7) . . ?

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 U1 O7 C14 171.4(5) . . . . ?
O1 U1 O7 C14 -11.2(4) . . . . ?
O5 U1 O7 C14 81.4(4) . . . . ?
O3 U1 O7 C14 76.5(5) . . . . ?
O10 U1 O7 C14 -103.1(5) 2_666 . . . ?
O9 U1 O7 C14 -89.6(5) . . . . ?
O2 U1 O5 C15 -68.7(5) . . . . ?
O1 U1 O5 C15 110.1(5) . . . . ?
O3 U1 O5 C15 -159.3(5) . . . . ?
O7 U1 O5 C15 23.5(5) . . . . ?
O10 U1 O5 C15 16.7(6) 2_666 . . . ?
O9 U1 O5 C15 -165.4(5) . . . . ?
O2 U1 O9 C8 -25.3(5) . . . . ?
O1 U1 O9 C8 157.1(5) . . . . ?
O5 U1 O9 C8 70.6(5) . . . . ?
O3 U1 O9 C8 64.3(5) . . . . ?
O7 U1 O9 C8 -124.0(5) . . . . ?
O10 U1 O9 C8 -110.7(5) 2_666 . . . ?
O2 U1 O3 C1 137.7(4) . . . . ?
O1 U1 O3 C1 -40.3(4) . . . . ?
O5 U1 O3 C1 -131.7(4) . . . . ?
O7 U1 O3 C1 -126.9(4) . . . . ?
O10 U1 O3 C1 52.3(5) 2_666 . . . ?
O9 U1 O3 C1 44.4(4) . . . . ?
C12 C11 C10 C17 0.7(9) . . . 1_554 ?
C12 C11 C10 C9 176.6(6) . . . . ?
C4 C3 C2 C7 -2.8(9) . . . . ?
C4 C3 C2 C1 174.7(6) . . . . ?
U1 O5 C15 O6 103.1(7) . . . . ?
U1 O5 C15 C16 -85.3(6) . . . . ?
C21 C20 C19 C18 -1.1(9) . . . . ?
C23 C20 C19 C18 177.4(6) . . . . ?
C35 N4 C36 C37 -0.1(10) . . . . ?
C22 N1 C18 C19 2.1(10) . . . . ?
C20 C19 C18 N1 -0.1(10) . . . . ?
C10 C11 C12 C13 -1.7(10) . . . . ?
O6 C15 C16 C17 46.9(8) . . . . ?
O5 C15 C16 C17 -125.4(6) . . . . ?
O6 C15 C16 C13 -135.5(7) . . . 1_556 ?
O5 C15 C16 C13 52.3(9) . . . 1_556 ?
C18 N1 C22 C21 -3.0(10) . . . . ?
C25 N2 C26 C27 2.3(10) . . . . ?
U1 O3 C1 O4 76.6(7) . . . . ?
U1 O3 C1 C2 -107.2(5) . . . . ?
C3 C2 C1 O4 53.7(8) . . . . ?
C7 C2 C1 O4 -128.9(6) . . . . ?
C3 C2 C1 O3 -122.9(6) . . . . ?
C7 C2 C1 O3 54.5(8) . . . . ?
N2 C26 C27 C23 -0.4(10) . . . . ?
C34 C33 C30 C29 28.0(9) . . . . ?
C37 C33 C30 C29 -153.2(6) . . . . ?
C34 C33 C30 C31 -151.7(6) . . . . ?
C37 C33 C30 C31 27.1(9) . . . . ?
U1 O10 C8 O9 41.3(8) 2_666 . . . ?
U1 O10 C8 C7 -138.4(4) 2_666 . . . ?
U1 O9 C8 O10 85.9(7) . . . . ?
U1 O9 C8 C7 -94.4(6) . . . . ?
C7 C6 C5 C4 -0.4(9) . . . . ?
C7 C6 C5 C9 172.2(6) . . . . ?
C31 C30 C29 C28 0.4(9) . . . . ?
C33 C30 C29 C28 -179.3(6) . . . . ?
U1 O7 C14 O8 84.7(7) . . . . ?
U1 O7 C14 C13 -96.4(5) . . . 1_556 ?
N4 C36 C37 C33 0.7(11) . . . . ?
C34 C33 C37 C36 -0.3(10) . . . . ?
C30 C33 C37 C36 -179.2(6) . . . . ?
C5 C6 C7 C2 2.0(9) . . . . ?
C5 C6 C7 C8 -179.6(6) . . . . ?
C3 C2 C7 C6 -0.4(9) . . . . ?
C1 C2 C7 C6 -177.7(6) . . . . ?
C3 C2 C7 C8 -178.8(6) . . . . ?
C1 C2 C7 C8 3.9(9) . . . . ?
O10 C8 C7 C6 20.8(8) . . . . ?
O9 C8 C7 C6 -158.9(5) . . . . ?
O10 C8 C7 C2 -160.8(6) . . . . ?
O9 C8 C7 C2 19.5(9) . . . . ?
C11 C10 C9 O11 -159.8(6) . . . . ?
C17 C10 C9 O11 16.2(9) 1_554 . . . ?
C11 C10 C9 C5 21.7(10) . . . . ?
C17 C10 C9 C5 -162.3(6) 1_554 . . . ?
C6 C5 C9 O11 -142.6(6) . . . . ?
C4 C5 C9 O11 30.2(9) . . . . ?
C6 C5 C9 C10 35.9(9) . . . . ?
C4 C5 C9 C10 -151.2(6) . . . . ?
C26 N2 C25 C24 -2.3(10) . . . . ?
N2 C25 C24 C23 0.3(10) . . . . ?
C29 C30 C31 C32 -0.9(9) . . . . ?
C33 C30 C31 C32 178.8(6) . . . . ?
C13 C16 C17 C10 -2.7(9) 1_556 . . 1_556 ?
C15 C16 C17 C10 175.2(6) . . . 1_556 ?
C32 N3 C28 C29 -0.3(10) . . . . ?
C30 C29 C28 N3 0.2(10) . . . . ?
C11 C12 C13 C16 0.5(9) . . . 1_554 ?
C11 C12 C13 C14 177.7(6) . . . 1_554 ?
C28 N3 C32 C31 -0.3(10) . . . . ?
C30 C31 C32 N3 0.9(10) . . . . ?
C25 C24 C23 C27 1.5(9) . . . . ?
C25 C24 C23 C20 -177.6(6) . . . . ?
C26 C27 C23 C24 -1.4(9) . . . . ?
C26 C27 C23 C20 177.7(6) . . . . ?
C19 C20 C23 C24 -143.8(6) . . . . ?
C21 C20 C23 C24 34.7(9) . . . . ?
C19 C20 C23 C27 37.1(9) . . . . ?
C21 C20 C23 C27 -144.4(6) . . . . ?
C36 N4 C35 C34 -0.8(10) . . . . ?
C2 C3 C4 C5 4.3(9) . . . . ?
C6 C5 C4 C3 -2.7(9) . . . . ?
C9 C5 C4 C3 -175.9(6) . . . . ?
C37 C33 C34 C35 -0.5(9) . . . . ?
C30 C33 C34 C35 178.3(6) . . . . ?
N4 C35 C34 C33 1.2(10) . . . . ?
N1 C22 C21 C20 1.9(10) . . . . ?
C19 C20 C21 C22 0.3(9) . . . . ?
C23 C20 C21 C22 -178.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.925
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.925
_refine_diff_density_max         2.995
_refine_diff_density_min         -2.442
_refine_diff_density_rms         0.198
####################################################################### 
# 
# 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_bptc-phen-u
_database_code_depnum_ccdc_archive 'CCDC 1044246'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99 H60 N8 O45 U6'
_chemical_formula_weight         3509.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1475(7)
_cell_length_b                   14.2138(7)
_cell_length_c                   14.2205(8)
_cell_angle_alpha                71.475(5)
_cell_angle_beta                 63.479(5)
_cell_angle_gamma                86.375(4)
_cell_volume                     2415.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1622
_exptl_absorpt_coefficient_mu    28.812
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17324
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         67.07
_reflns_number_total             8600
_reflns_number_gt                7411
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+73.8101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8600
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U2 U 0.74985(4) 0.49347(3) 0.48674(4) 0.02731(12) Uani 1 1 d . . .
U3 U 0.80706(7) 0.48091(4) -0.00424(5) 0.0617(2) Uani 1 1 d . . .
O10 O 1.2386(10) 1.0140(8) 0.0904(9) 0.049(3) Uani 1 1 d . . .
O11 O 1.2446(8) 0.9245(7) -0.0143(8) 0.032(2) Uani 1 1 d . . .
O14 O 1.4765(7) 0.9103(6) -0.0885(7) 0.025(2) Uani 1 1 d . . .
O1 O 0.6409(9) 0.4827(7) 0.4600(8) 0.039(2) Uani 1 1 d . . .
O12 O 1.3077(7) 0.7411(6) 0.0333(7) 0.025(2) Uani 1 1 d . . .
O22 O 0.6537(10) 0.4625(9) -0.0392(10) 0.060(4) Uani 1 1 d . . .
H22B H 0.6225 0.5158 -0.0418 0.091 Uiso 1 1 d R . .
H22A H 0.6107 0.4139 0.0132 0.091 Uiso 1 1 d R . .
N1 N 0.6808(8) 0.3310(8) 0.6448(9) 0.024(2) Uani 1 1 d . . .
O4 O 0.8636(9) 0.5576(7) 0.2872(8) 0.038(3) Uani 1 1 d . . .
O20 O 0.8342(9) 0.3618(8) -0.0964(9) 0.047(3) Uani 1 1 d . . .
O3 O 0.7926(9) 0.6663(7) 0.3730(7) 0.038(3) Uani 1 1 d . . .
N2 N 0.8173(9) 0.3387(8) 0.4315(9) 0.028(3) Uani 1 1 d . . .
N3 N 1.4066(9) 1.0657(8) -0.2367(10) 0.030(3) Uani 1 1 d . . .
O13 O 1.3099(7) 0.8442(8) -0.1870(7) 0.034(2) Uani 1 1 d . . .
N4 N 1.5298(9) 0.9454(9) -0.3471(9) 0.034(3) Uani 1 1 d . . .
O8 O 0.5455(10) 0.6546(11) 0.9617(9) 0.065(4) Uani 1 1 d . . .
C1 C 0.6125(10) 0.3263(10) 0.7483(11) 0.025(3) Uani 1 1 d . . .
H1 H 0.5925 0.3856 0.7630 0.030 Uiso 1 1 calc R . .
C11 C 0.7864(10) 0.2484(10) 0.5137(11) 0.025(3) Uani 1 1 d . . .
C7 C 0.8233(11) 0.1597(11) 0.4909(12) 0.031(3) Uani 1 1 d . . .
C31 C 1.3543(12) 1.1285(12) -0.1821(14) 0.041(4) Uani 1 1 d . . .
H31 H 1.3100 1.1013 -0.1064 0.049 Uiso 1 1 calc R . .
C6 C 0.7860(11) 0.0662(11) 0.5807(12) 0.029(3) Uani 1 1 d . . .
H6 H 0.8117 0.0080 0.5660 0.035 Uiso 1 1 calc R . .
C30 C 1.3611(13) 1.2319(12) -0.2303(14) 0.046(4) Uani 1 1 d . . .
H30 H 1.3220 1.2714 -0.1877 0.055 Uiso 1 1 calc R . .
C10 C 0.8846(12) 0.3420(12) 0.3300(12) 0.040(4) Uani 1 1 d . . .
H10 H 0.9075 0.4038 0.2747 0.047 Uiso 1 1 calc R . .
C5 C 0.7149(11) 0.0601(10) 0.6856(12) 0.030(3) Uani 1 1 d . . .
H5 H 0.6910 -0.0015 0.7412 0.035 Uiso 1 1 calc R . .
C4 C 0.6767(10) 0.1504(10) 0.7101(11) 0.025(3) Uani 1 1 d . . .
O9 O 0.9696(9) 0.9385(7) 0.4526(9) 0.043(3) Uani 1 1 d . . .
C25 C 1.6090(12) 1.0829(13) -0.5185(12) 0.041(4) Uani 1 1 d . . .
C44 C 1.0260(11) 0.7085(10) 0.3897(11) 0.029(3) Uani 1 1 d . . .
H44 H 0.9880 0.6608 0.4587 0.035 Uiso 1 1 calc R . .
C46 C 1.1503(10) 0.7494(10) 0.1945(10) 0.023(3) Uani 1 1 d . . .
C3 C 0.6026(10) 0.1492(9) 0.8169(11) 0.024(3) Uani 1 1 d . . .
H3 H 0.5765 0.0889 0.8746 0.028 Uiso 1 1 calc R . .
C2 C 0.5691(11) 0.2362(10) 0.8364(11) 0.029(3) Uani 1 1 d . . .
H2 H 0.5185 0.2360 0.9063 0.035 Uiso 1 1 calc R . .
C32 C 1.4735(13) 1.1068(11) -0.3464(12) 0.036(3) Uani 1 1 d . . .
C26 C 1.6152(14) 1.1883(13) -0.5752(13) 0.048(5) Uani 1 1 d . . .
H26 H 1.6601 1.2145 -0.6509 0.058 Uiso 1 1 calc R . .
O5 O 0.6538(8) 0.5672(8) 0.6150(8) 0.039(2) Uani 1 1 d . . .
C33 C 1.5383(11) 1.0416(11) -0.4033(11) 0.031(3) Uani 1 1 d . . .
C13 C 0.8496(11) 0.6474(11) 0.2841(11) 0.029(3) Uani 1 1 d . . .
C48 C 1.1499(10) 0.8510(9) 0.1836(11) 0.024(3) Uani 1 1 d . . .
C38 C 0.8380(12) 0.8250(11) 0.6678(12) 0.035(3) Uani 1 1 d . . .
H38 H 0.8843 0.8716 0.6634 0.042 Uiso 1 1 calc R . .
C50 C 1.0840(11) 0.8784(10) 0.2755(11) 0.027(3) Uani 1 1 d . . .
H50 H 1.0814 0.9457 0.2684 0.032 Uiso 1 1 calc R . .
C45 C 1.0883(10) 0.6786(9) 0.2966(11) 0.023(3) Uani 1 1 d . . .
H45 H 1.0880 0.6114 0.3033 0.028 Uiso 1 1 calc R . .
C37 C 0.8629(11) 0.7906(11) 0.5785(11) 0.032(3) Uani 1 1 d . . .
C43 C 1.0210(11) 0.8079(9) 0.3789(11) 0.022(3) Uani 1 1 d . . .
C36 C 0.7985(10) 0.7154(10) 0.5877(11) 0.027(3) Uani 1 1 d . . .
H36 H 0.8180 0.6904 0.5292 0.032 Uiso 1 1 calc R . .
C35 C 0.7041(11) 0.6770(11) 0.6850(12) 0.031(3) Uani 1 1 d . . .
C29 C 1.4264(13) 1.2735(11) -0.3410(15) 0.046(4) Uani 1 1 d . . .
H29 H 1.4325 1.3421 -0.3750 0.055 Uiso 1 1 calc R . .
C42 C 0.9534(11) 0.8510(11) 0.4696(11) 0.030(3) Uani 1 1 d . . .
U1 U 1.39216(3) 0.87470(3) -0.13512(3) 0.02384(11) Uani 1 1 d . . .
C28 C 1.4845(12) 1.2122(11) -0.4034(13) 0.036(4) Uani 1 1 d . . .
O6 O 0.5629(12) 0.5527(9) 0.7919(11) 0.088(6) Uani 1 1 d . . .
O7 O 0.4959(8) 0.7445(7) 0.8352(8) 0.036(2) Uani 1 1 d . . .
O19 O 0.8651(14) 0.5725(9) -0.1343(11) 0.082(5) Uani 1 1 d . . .
C40 C 0.6757(12) 0.7173(11) 0.7708(11) 0.034(3) Uani 1 1 d . . .
C47 C 1.2123(10) 0.7077(9) 0.1001(10) 0.023(3) Uani 1 1 d . . .
C41 C 0.5636(12) 0.7003(11) 0.8654(12) 0.036(4) Uani 1 1 d . . .
C8 C 0.8932(12) 0.1666(13) 0.3806(13) 0.041(4) Uani 1 1 d . . .
H8 H 0.9185 0.1096 0.3623 0.049 Uiso 1 1 calc R . .
C34 C 0.6351(12) 0.5942(11) 0.6997(13) 0.040(4) Uani 1 1 d . . .
C39 C 0.7434(11) 0.7886(12) 0.7630(11) 0.034(3) Uani 1 1 d . . .
H39 H 0.7251 0.8124 0.8221 0.040 Uiso 1 1 calc R . .
C23 C 1.6607(12) 0.9198(13) -0.5130(12) 0.041(4) Uani 1 1 d . . .
H23 H 1.7015 0.8756 -0.5474 0.049 Uiso 1 1 calc R . .
C24 C 1.6707(12) 1.0182(14) -0.5716(12) 0.045(4) Uani 1 1 d . . .
H24 H 1.7185 1.0420 -0.6466 0.054 Uiso 1 1 calc R . .
C19 C 1.0000(14) 0.8021(10) -0.0193(7) 0.159(15) Uiso 1 1 d G . .
H19 H 1.0355 0.7941 -0.0889 0.191 Uiso 1 1 calc R . .
C20 C 0.9521(12) 0.7193(7) 0.0752(9) 0.066(7) Uani 1 1 d G . .
C14 C 0.8991(8) 0.7313(5) 0.1792(7) 0.025(3) Uani 1 1 d G . .
C15 C 0.8942(9) 0.8260(7) 0.1888(7) 0.041(4) Uani 1 1 d G . .
H15 H 0.8587 0.8340 0.2584 0.049 Uiso 1 1 calc R . .
C16 C 0.9421(12) 0.9088(5) 0.0943(10) 0.067(7) Uani 1 1 d G . .
C18 C 0.9951(14) 0.8968(8) -0.0097(8) 0.120(11) Uiso 1 1 d G . .
O18 O 0.7453(15) 0.3902(10) 0.1267(12) 0.087(5) Uani 1 1 d . . .
O17 O 0.8690(16) 0.5850(11) 0.0630(15) 0.090(6) Uani 1 1 d . . .
C27 C 1.5565(15) 1.2492(14) -0.5194(13) 0.050(5) Uani 1 1 d . . .
H27 H 1.5629 1.3170 -0.5574 0.061 Uiso 1 1 calc R . .
C9 C 0.9232(14) 0.2577(13) 0.3013(13) 0.048(4) Uani 1 1 d . . .
H9 H 0.9695 0.2636 0.2279 0.057 Uiso 1 1 calc R . .
C49 C 1.2171(12) 0.9361(11) 0.0807(12) 0.033(3) Uani 1 1 d . . .
C22 C 1.5883(11) 0.8860(12) -0.4005(11) 0.033(3) Uani 1 1 d . . .
H22 H 1.5811 0.8184 -0.3614 0.040 Uiso 1 1 calc R . .
O16 O 1.0309(17) 0.5827(14) 0.0232(19) 0.119(8) Uani 1 1 d . . .
C12 C 0.7125(10) 0.2432(10) 0.6255(10) 0.022(3) Uani 1 1 d . . .
C21 C 0.948(2) 0.6183(13) 0.0554(14) 0.066(7) Uani 1 1 d . . .
O15 O 0.898(2) 1.0206(15) 0.1941(17) 0.055(7) Uani 0.50 1 d P . .
O21 O 0.676(2) 0.5911(14) 0.0644(15) 0.121(9) Uani 1 1 d . . .
H21A H 0.6115 0.5797 0.0623 0.182 Uiso 1 1 d R . .
H21B H 0.6970 0.6598 0.0240 0.182 Uiso 1 1 d R . .
C17 C 0.941(3) 1.011(2) 0.103(2) 0.041(8) Uani 0.50 1 d P . .
O2 O 0.8594(8) 0.4986(8) 0.5134(8) 0.038(2) Uani 1 1 d . . .
O23 O 0.425(2) 0.470(2) 0.726(3) 0.146(9) Uani 1 1 d G . .
H23A H 0.3950 0.4766 0.6843 0.220 Uiso 1 1 d G . .
H23B H 0.3973 0.5068 0.7671 0.220 Uiso 1 1 d G . .


_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
U2 O2 1.763(11) . ?
U2 O1 1.771(11) . ?
U2 O5 2.256(10) . ?
U2 O3 2.410(9) . ?
U2 O4 2.437(10) . ?
U2 N1 2.523(11) . ?
U2 N2 2.556(10) . ?
U2 C13 2.799(14) . ?
U3 O19 1.743(13) . ?
U3 O18 1.748(14) . ?
U3 O16 2.342(19) 2_765 ?
U3 O20 2.369(9) . ?
U3 O17 2.384(14) . ?
U3 O21 2.419(14) . ?
U3 O22 2.478(14) . ?
O10 C49 1.231(18) . ?
O11 C49 1.291(17) . ?
O11 U1 2.280(10) . ?
O14 U1 1.766(8) . ?
O12 C47 1.265(15) . ?
O12 U1 2.369(8) . ?
N1 C1 1.334(16) . ?
N1 C12 1.368(16) . ?
O4 C13 1.269(16) . ?
O20 C47 1.247(16) 2_765 ?
O3 C13 1.264(16) . ?
N2 C10 1.315(17) . ?
N2 C11 1.366(17) . ?
N3 C31 1.34(2) . ?
N3 C32 1.357(18) . ?
N3 U1 2.611(11) . ?
O13 U1 1.766(9) . ?
N4 C22 1.316(19) . ?
N4 C33 1.327(18) . ?
N4 U1 2.640(12) . ?
O8 C41 1.227(18) . ?
C1 C2 1.407(18) . ?
C11 C7 1.412(19) . ?
C11 C12 1.441(17) . ?
C7 C8 1.41(2) . ?
C7 C6 1.44(2) . ?
C31 C30 1.40(2) . ?
C6 C5 1.354(19) . ?
C30 C29 1.36(2) . ?
C10 C9 1.39(2) . ?
C5 C4 1.445(18) . ?
C4 C3 1.404(18) . ?
C4 C12 1.406(18) . ?
O9 C42 1.206(17) . ?
C25 C24 1.39(2) . ?
C25 C33 1.424(19) . ?
C25 C26 1.45(2) . ?
C44 C43 1.373(18) . ?
C44 C45 1.406(18) . ?
C46 C45 1.391(18) . ?
C46 C48 1.403(17) . ?
C46 C47 1.521(16) . ?
C3 C2 1.362(18) . ?
C32 C33 1.44(2) . ?
C32 C28 1.44(2) . ?
C26 C27 1.35(3) . ?
O5 C34 1.290(18) . ?
C13 C14 1.476(15) . ?
C48 C50 1.385(18) . ?
C48 C49 1.512(18) . ?
C38 C39 1.384(19) . ?
C38 C37 1.396(19) . ?
C50 C43 1.402(18) . ?
C37 C36 1.38(2) . ?
C37 C42 1.515(19) . ?
C43 C42 1.510(17) . ?
C36 C35 1.399(18) . ?
C35 C40 1.398(19) . ?
C35 C34 1.48(2) . ?
C29 C28 1.40(2) . ?
U1 O7 2.314(9) 1_654 ?
C28 C27 1.43(2) . ?
O6 C34 1.224(18) . ?
O7 C41 1.270(17) . ?
O7 U1 2.314(9) 1_456 ?
C40 C39 1.38(2) . ?
C40 C41 1.524(18) . ?
C47 O20 1.247(16) 2_765 ?
C8 C9 1.36(2) . ?
C23 C24 1.36(2) . ?
C23 C22 1.397(19) . ?
C19 C20 1.3900 . ?
C19 C18 1.3900 . ?
C20 C14 1.3900 . ?
C20 C21 1.556(19) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C18 1.3900 . ?
C16 C17 1.49(3) . ?
C18 C17 1.51(3) 2_775 ?
O17 C21 1.19(3) . ?
O16 C21 1.19(3) . ?
O16 U3 2.342(19) 2_765 ?
O15 C17 1.22(3) . ?
C17 C18 1.51(3) 2_775 ?

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
O2 U2 O1 177.4(5) . . ?
O2 U2 O5 90.6(4) . . ?
O1 U2 O5 91.3(4) . . ?
O2 U2 O3 90.1(4) . . ?
O1 U2 O3 92.0(4) . . ?
O5 U2 O3 79.5(3) . . ?
O2 U2 O4 90.9(4) . . ?
O1 U2 O4 89.2(4) . . ?
O5 U2 O4 133.2(3) . . ?
O3 U2 O4 53.7(3) . . ?
O2 U2 N1 88.7(4) . . ?
O1 U2 N1 89.6(4) . . ?
O5 U2 N1 86.1(3) . . ?
O3 U2 N1 165.5(3) . . ?
O4 U2 N1 140.8(3) . . ?
O2 U2 N2 88.2(4) . . ?
O1 U2 N2 89.3(4) . . ?
O5 U2 N2 151.4(4) . . ?
O3 U2 N2 129.0(3) . . ?
O4 U2 N2 75.4(3) . . ?
N1 U2 N2 65.4(3) . . ?
O2 U2 C13 91.0(4) . . ?
O1 U2 C13 90.2(4) . . ?
O5 U2 C13 106.3(4) . . ?
O3 U2 C13 26.8(4) . . ?
O4 U2 C13 26.9(3) . . ?
N1 U2 C13 167.7(4) . . ?
N2 U2 C13 102.3(4) . . ?
O19 U3 O18 178.4(8) . . ?
O19 U3 O16 93.2(8) . 2_765 ?
O18 U3 O16 88.4(8) . 2_765 ?
O19 U3 O20 88.1(5) . . ?
O18 U3 O20 92.3(5) . . ?
O16 U3 O20 72.9(5) 2_765 . ?
O19 U3 O17 87.5(6) . . ?
O18 U3 O17 92.8(7) . . ?
O16 U3 O17 79.2(6) 2_765 . ?
O20 U3 O17 151.4(5) . . ?
O19 U3 O21 89.8(7) . . ?
O18 U3 O21 88.8(7) . . ?
O16 U3 O21 148.0(6) 2_765 . ?
O20 U3 O21 139.1(6) . . ?
O17 U3 O21 69.1(7) . . ?
O19 U3 O22 87.8(6) . . ?
O18 U3 O22 90.9(7) . . ?
O16 U3 O22 142.4(4) 2_765 . ?
O20 U3 O22 69.6(4) . . ?
O17 U3 O22 138.4(5) . . ?
O21 U3 O22 69.5(6) . . ?
C49 O11 U1 134.0(9) . . ?
C47 O12 U1 134.5(8) . . ?
C1 N1 C12 117.5(11) . . ?
C1 N1 U2 122.6(8) . . ?
C12 N1 U2 119.8(8) . . ?
C13 O4 U2 92.7(8) . . ?
C47 O20 U3 142.7(9) 2_765 . ?
C13 O3 U2 94.0(8) . . ?
C10 N2 C11 118.6(12) . . ?
C10 N2 U2 123.5(9) . . ?
C11 N2 U2 117.8(8) . . ?
C31 N3 C32 116.8(13) . . ?
C31 N3 U1 121.8(10) . . ?
C32 N3 U1 121.2(10) . . ?
C22 N4 C33 118.5(13) . . ?
C22 N4 U1 121.0(10) . . ?
C33 N4 U1 120.4(10) . . ?
N1 C1 C2 123.4(12) . . ?
N2 C11 C7 121.3(12) . . ?
N2 C11 C12 119.4(12) . . ?
C7 C11 C12 119.3(13) . . ?
C8 C7 C11 118.1(14) . . ?
C8 C7 C6 123.0(14) . . ?
C11 C7 C6 118.8(13) . . ?
N3 C31 C30 125.0(16) . . ?
C5 C6 C7 122.5(13) . . ?
C29 C30 C31 118.6(17) . . ?
N2 C10 C9 123.2(14) . . ?
C6 C5 C4 119.2(13) . . ?
C3 C4 C12 117.7(12) . . ?
C3 C4 C5 122.1(12) . . ?
C12 C4 C5 120.2(12) . . ?
C24 C25 C33 117.2(15) . . ?
C24 C25 C26 122.6(15) . . ?
C33 C25 C26 120.2(16) . . ?
C43 C44 C45 120.2(13) . . ?
C45 C46 C48 120.2(11) . . ?
C45 C46 C47 115.0(11) . . ?
C48 C46 C47 124.7(12) . . ?
C2 C3 C4 120.1(12) . . ?
C3 C2 C1 118.6(12) . . ?
N3 C32 C33 117.4(13) . . ?
N3 C32 C28 122.1(15) . . ?
C33 C32 C28 120.5(14) . . ?
C27 C26 C25 120.6(15) . . ?
C34 O5 U2 152.6(11) . . ?
N4 C33 C25 122.6(15) . . ?
N4 C33 C32 119.0(13) . . ?
C25 C33 C32 118.4(14) . . ?
O3 C13 O4 119.6(13) . . ?
O3 C13 C14 118.6(12) . . ?
O4 C13 C14 121.8(11) . . ?
O3 C13 U2 59.2(7) . . ?
O4 C13 U2 60.4(7) . . ?
C14 C13 U2 177.7(9) . . ?
C50 C48 C46 118.3(12) . . ?
C50 C48 C49 115.2(11) . . ?
C46 C48 C49 126.5(12) . . ?
C39 C38 C37 119.1(14) . . ?
C48 C50 C43 122.2(12) . . ?
C46 C45 C44 120.2(12) . . ?
C36 C37 C38 120.7(14) . . ?
C36 C37 C42 123.5(12) . . ?
C38 C37 C42 115.3(14) . . ?
C44 C43 C50 118.9(12) . . ?
C44 C43 C42 126.1(12) . . ?
C50 C43 C42 115.0(11) . . ?
C37 C36 C35 120.1(13) . . ?
C40 C35 C36 118.8(14) . . ?
C40 C35 C34 119.5(13) . . ?
C36 C35 C34 121.7(13) . . ?
C30 C29 C28 119.5(14) . . ?
O9 C42 C43 118.3(12) . . ?
O9 C42 C37 118.6(12) . . ?
C43 C42 C37 123.1(12) . . ?
O14 U1 O13 177.4(4) . . ?
O14 U1 O11 94.1(4) . . ?
O13 U1 O11 86.4(4) . . ?
O14 U1 O7 87.2(4) . 1_654 ?
O13 U1 O7 93.8(4) . 1_654 ?
O11 U1 O7 146.1(3) . 1_654 ?
O14 U1 O12 91.0(4) . . ?
O13 U1 O12 91.6(4) . . ?
O11 U1 O12 70.4(3) . . ?
O7 U1 O12 75.7(3) 1_654 . ?
O14 U1 N3 83.7(4) . . ?
O13 U1 N3 93.8(4) . . ?
O11 U1 N3 77.1(4) . . ?
O7 U1 N3 136.6(4) 1_654 . ?
O12 U1 N3 146.6(3) . . ?
O14 U1 N4 94.1(4) . . ?
O13 U1 N4 83.9(4) . . ?
O11 U1 N4 137.0(4) . . ?
O7 U1 N4 76.5(4) 1_654 . ?
O12 U1 N4 151.4(4) . . ?
N3 U1 N4 62.0(4) . . ?
C29 C28 C27 123.6(15) . . ?
C29 C28 C32 118.0(14) . . ?
C27 C28 C32 118.4(16) . . ?
C41 O7 U1 137.0(10) . 1_456 ?
C39 C40 C35 120.6(13) . . ?
C39 C40 C41 116.3(13) . . ?
C35 C40 C41 122.2(14) . . ?
O20 C47 O12 123.7(11) 2_765 . ?
O20 C47 C46 116.7(11) 2_765 . ?
O12 C47 C46 119.5(11) . . ?
O8 C41 O7 125.1(14) . . ?
O8 C41 C40 121.2(14) . . ?
O7 C41 C40 113.5(12) . . ?
C9 C8 C7 118.9(15) . . ?
O6 C34 O5 122.1(16) . . ?
O6 C34 C35 119.1(15) . . ?
O5 C34 C35 118.8(13) . . ?
C40 C39 C38 120.5(13) . . ?
C24 C23 C22 119.2(16) . . ?
C23 C24 C25 119.5(14) . . ?
C20 C19 C18 120.0 . . ?
C14 C20 C19 120.0 . . ?
C14 C20 C21 123.2(10) . . ?
C19 C20 C21 116.3(10) . . ?
C15 C14 C20 120.0 . . ?
C15 C14 C13 116.3(8) . . ?
C20 C14 C13 123.6(8) . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C18 120.0 . . ?
C15 C16 C17 120.9(13) . . ?
C18 C16 C17 119.0(13) . . ?
C16 C18 C19 120.0 . . ?
C16 C18 C17 114.7(13) . 2_775 ?
C19 C18 C17 124.4(13) . 2_775 ?
C21 O17 U3 142.1(15) . . ?
C26 C27 C28 121.8(16) . . ?
C8 C9 C10 119.8(15) . . ?
O10 C49 O11 123.1(14) . . ?
O10 C49 C48 119.4(13) . . ?
O11 C49 C48 117.4(13) . . ?
N4 C22 C23 123.0(15) . . ?
C21 O16 U3 163.7(17) . 2_765 ?
N1 C12 C4 122.5(12) . . ?
N1 C12 C11 117.5(11) . . ?
C4 C12 C11 120.0(12) . . ?
O16 C21 O17 123.3(19) . . ?
O16 C21 C20 116(2) . . ?
O17 C21 C20 121(2) . . ?
O15 C17 C16 119(2) . . ?
O15 C17 C18 114(2) . 2_775 ?
C16 C17 C18 125.7(19) . 2_775 ?

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 U2 N1 C1 93.0(10) . . . . ?
O1 U2 N1 C1 -89.0(10) . . . . ?
O5 U2 N1 C1 2.4(10) . . . . ?
O3 U2 N1 C1 8(2) . . . . ?
O4 U2 N1 C1 -177.2(9) . . . . ?
N2 U2 N1 C1 -178.4(11) . . . . ?
C13 U2 N1 C1 -178.5(15) . . . . ?
O2 U2 N1 C12 -87.8(9) . . . . ?
O1 U2 N1 C12 90.2(9) . . . . ?
O5 U2 N1 C12 -178.4(9) . . . . ?
O3 U2 N1 C12 -173.3(13) . . . . ?
O4 U2 N1 C12 2.0(12) . . . . ?
N2 U2 N1 C12 0.8(9) . . . . ?
C13 U2 N1 C12 1(2) . . . . ?
O2 U2 O4 C13 -90.4(9) . . . . ?
O1 U2 O4 C13 92.2(9) . . . . ?
O5 U2 O4 C13 1.2(11) . . . . ?
O3 U2 O4 C13 -0.9(8) . . . . ?
N1 U2 O4 C13 -179.4(8) . . . . ?
N2 U2 O4 C13 -178.3(9) . . . . ?
O19 U3 O20 C47 -127.8(18) . . . 2_765 ?
O18 U3 O20 C47 50.6(18) . . . 2_765 ?
O16 U3 O20 C47 138.2(19) 2_765 . . 2_765 ?
O17 U3 O20 C47 150.8(17) . . . 2_765 ?
O21 U3 O20 C47 -40(2) . . . 2_765 ?
O22 U3 O20 C47 -39.5(17) . . . 2_765 ?
O2 U2 O3 C13 91.8(9) . . . . ?
O1 U2 O3 C13 -86.6(9) . . . . ?
O5 U2 O3 C13 -177.6(9) . . . . ?
O4 U2 O3 C13 0.9(8) . . . . ?
N1 U2 O3 C13 177.2(13) . . . . ?
N2 U2 O3 C13 4.1(11) . . . . ?
O2 U2 N2 C10 -89.0(12) . . . . ?
O1 U2 N2 C10 91.7(12) . . . . ?
O5 U2 N2 C10 -176.8(11) . . . . ?
O3 U2 N2 C10 -0.3(14) . . . . ?
O4 U2 N2 C10 2.4(12) . . . . ?
N1 U2 N2 C10 -178.4(13) . . . . ?
C13 U2 N2 C10 1.6(13) . . . . ?
O2 U2 N2 C11 86.9(10) . . . . ?
O1 U2 N2 C11 -92.4(10) . . . . ?
O5 U2 N2 C11 -0.9(15) . . . . ?
O3 U2 N2 C11 175.6(9) . . . . ?
O4 U2 N2 C11 178.3(10) . . . . ?
N1 U2 N2 C11 -2.5(9) . . . . ?
C13 U2 N2 C11 177.5(9) . . . . ?
C12 N1 C1 C2 -2.5(19) . . . . ?
U2 N1 C1 C2 176.8(10) . . . . ?
C10 N2 C11 C7 -1(2) . . . . ?
U2 N2 C11 C7 -177.6(9) . . . . ?
C10 N2 C11 C12 -179.9(13) . . . . ?
U2 N2 C11 C12 4.0(15) . . . . ?
N2 C11 C7 C8 0.0(19) . . . . ?
C12 C11 C7 C8 178.4(12) . . . . ?
N2 C11 C7 C6 -178.6(12) . . . . ?
C12 C11 C7 C6 -0.2(18) . . . . ?
C32 N3 C31 C30 2(2) . . . . ?
U1 N3 C31 C30 177.6(11) . . . . ?
C8 C7 C6 C5 -176.9(13) . . . . ?
C11 C7 C6 C5 2(2) . . . . ?
N3 C31 C30 C29 -1(2) . . . . ?
C11 N2 C10 C9 2(2) . . . . ?
U2 N2 C10 C9 178.1(13) . . . . ?
C7 C6 C5 C4 -2(2) . . . . ?
C6 C5 C4 C3 179.7(12) . . . . ?
C6 C5 C4 C12 0.4(19) . . . . ?
C12 C4 C3 C2 -1.0(19) . . . . ?
C5 C4 C3 C2 179.7(13) . . . . ?
C4 C3 C2 C1 -2(2) . . . . ?
N1 C1 C2 C3 4(2) . . . . ?
C31 N3 C32 C33 173.7(12) . . . . ?
U1 N3 C32 C33 -1.9(17) . . . . ?
C31 N3 C32 C28 -3(2) . . . . ?
U1 N3 C32 C28 -178.5(10) . . . . ?
C24 C25 C26 C27 -177.6(15) . . . . ?
C33 C25 C26 C27 2(2) . . . . ?
O2 U2 O5 C34 -18(2) . . . . ?
O1 U2 O5 C34 160(2) . . . . ?
O3 U2 O5 C34 -108(2) . . . . ?
O4 U2 O5 C34 -110(2) . . . . ?
N1 U2 O5 C34 71(2) . . . . ?
N2 U2 O5 C34 69(2) . . . . ?
C13 U2 O5 C34 -109(2) . . . . ?
C22 N4 C33 C25 -1(2) . . . . ?
U1 N4 C33 C25 -178.0(10) . . . . ?
C22 N4 C33 C32 178.9(12) . . . . ?
U1 N4 C33 C32 1.6(16) . . . . ?
C24 C25 C33 N4 0(2) . . . . ?
C26 C25 C33 N4 -179.7(13) . . . . ?
C24 C25 C33 C32 -180.0(13) . . . . ?
C26 C25 C33 C32 0.7(19) . . . . ?
N3 C32 C33 N4 0.2(19) . . . . ?
C28 C32 C33 N4 176.9(12) . . . . ?
N3 C32 C33 C25 179.8(12) . . . . ?
C28 C32 C33 C25 -4(2) . . . . ?
U2 O3 C13 O4 -1.5(14) . . . . ?
U2 O3 C13 C14 179.1(10) . . . . ?
U2 O4 C13 O3 1.5(14) . . . . ?
U2 O4 C13 C14 -179.1(11) . . . . ?
O2 U2 C13 O3 -88.4(9) . . . . ?
O1 U2 C13 O3 93.9(9) . . . . ?
O5 U2 C13 O3 2.5(10) . . . . ?
O4 U2 C13 O3 -178.5(14) . . . . ?
N1 U2 C13 O3 -176.7(15) . . . . ?
N2 U2 C13 O3 -176.7(8) . . . . ?
O2 U2 C13 O4 90.0(9) . . . . ?
O1 U2 C13 O4 -87.7(9) . . . . ?
O5 U2 C13 O4 -179.1(8) . . . . ?
O3 U2 C13 O4 178.5(14) . . . . ?
N1 U2 C13 O4 2(2) . . . . ?
N2 U2 C13 O4 1.7(9) . . . . ?
O2 U2 C13 C14 -108(24) . . . . ?
O1 U2 C13 C14 74(24) . . . . ?
O5 U2 C13 C14 -17(24) . . . . ?
O3 U2 C13 C14 -20(23) . . . . ?
O4 U2 C13 C14 162(24) . . . . ?
N1 U2 C13 C14 163(22) . . . . ?
N2 U2 C13 C14 163(24) . . . . ?
C45 C46 C48 C50 -2.1(19) . . . . ?
C47 C46 C48 C50 175.7(12) . . . . ?
C45 C46 C48 C49 176.3(13) . . . . ?
C47 C46 C48 C49 -6(2) . . . . ?
C46 C48 C50 C43 2(2) . . . . ?
C49 C48 C50 C43 -176.5(12) . . . . ?
C48 C46 C45 C44 -0.9(19) . . . . ?
C47 C46 C45 C44 -178.9(12) . . . . ?
C43 C44 C45 C46 4(2) . . . . ?
C39 C38 C37 C36 -5(2) . . . . ?
C39 C38 C37 C42 166.1(13) . . . . ?
C45 C44 C43 C50 -3.9(19) . . . . ?
C45 C44 C43 C42 176.6(12) . . . . ?
C48 C50 C43 C44 1(2) . . . . ?
C48 C50 C43 C42 -179.6(12) . . . . ?
C38 C37 C36 C35 4(2) . . . . ?
C42 C37 C36 C35 -166.9(13) . . . . ?
C37 C36 C35 C40 1(2) . . . . ?
C37 C36 C35 C34 -177.8(14) . . . . ?
C31 C30 C29 C28 0(2) . . . . ?
C44 C43 C42 O9 168.5(14) . . . . ?
C50 C43 C42 O9 -10.9(19) . . . . ?
C44 C43 C42 C37 -15(2) . . . . ?
C50 C43 C42 C37 166.0(13) . . . . ?
C36 C37 C42 O9 142.6(15) . . . . ?
C38 C37 C42 O9 -29(2) . . . . ?
C36 C37 C42 C43 -34(2) . . . . ?
C38 C37 C42 C43 154.6(13) . . . . ?
C49 O11 U1 O14 -24.8(13) . . . . ?
C49 O11 U1 O13 157.8(13) . . . . ?
C49 O11 U1 O7 66.3(15) . . . 1_654 ?
C49 O11 U1 O12 64.8(13) . . . . ?
C49 O11 U1 N3 -107.4(13) . . . . ?
C49 O11 U1 N4 -125.2(12) . . . . ?
C47 O12 U1 O14 134.5(12) . . . . ?
C47 O12 U1 O13 -45.1(12) . . . . ?
C47 O12 U1 O11 40.5(11) . . . . ?
C47 O12 U1 O7 -138.6(12) . . . 1_654 ?
C47 O12 U1 N3 54.4(14) . . . . ?
C47 O12 U1 N4 -125.1(11) . . . . ?
C31 N3 U1 O14 -75.5(11) . . . . ?
C32 N3 U1 O14 99.8(10) . . . . ?
C31 N3 U1 O13 105.5(11) . . . . ?
C32 N3 U1 O13 -79.1(10) . . . . ?
C31 N3 U1 O11 20.1(10) . . . . ?
C32 N3 U1 O11 -164.5(11) . . . . ?
C31 N3 U1 O7 -154.8(10) . . . 1_654 ?
C32 N3 U1 O7 20.6(12) . . . 1_654 ?
C31 N3 U1 O12 6.7(14) . . . . ?
C32 N3 U1 O12 -177.9(9) . . . . ?
C31 N3 U1 N4 -173.5(11) . . . . ?
C32 N3 U1 N4 1.9(10) . . . . ?
C22 N4 U1 O14 100.3(11) . . . . ?
C33 N4 U1 O14 -82.4(10) . . . . ?
C22 N4 U1 O13 -81.3(11) . . . . ?
C33 N4 U1 O13 96.0(10) . . . . ?
C22 N4 U1 O11 -159.3(9) . . . . ?
C33 N4 U1 O11 18.0(12) . . . . ?
C22 N4 U1 O7 14.1(10) . . . 1_654 ?
C33 N4 U1 O7 -168.6(10) . . . 1_654 ?
C22 N4 U1 O12 0.7(14) . . . . ?
C33 N4 U1 O12 178.0(8) . . . . ?
C22 N4 U1 N3 -179.0(11) . . . . ?
C33 N4 U1 N3 -1.7(9) . . . . ?
C30 C29 C28 C27 -178.8(14) . . . . ?
C30 C29 C28 C32 -1(2) . . . . ?
N3 C32 C28 C29 2(2) . . . . ?
C33 C32 C28 C29 -174.1(13) . . . . ?
N3 C32 C28 C27 -179.6(13) . . . . ?
C33 C32 C28 C27 4(2) . . . . ?
C36 C35 C40 C39 -5(2) . . . . ?
C34 C35 C40 C39 174.3(14) . . . . ?
C36 C35 C40 C41 163.8(13) . . . . ?
C34 C35 C40 C41 -17(2) . . . . ?
U1 O12 C47 O20 94.8(15) . . . 2_765 ?
U1 O12 C47 C46 -88.5(15) . . . . ?
C45 C46 C47 O20 39.9(18) . . . 2_765 ?
C48 C46 C47 O20 -138.1(14) . . . 2_765 ?
C45 C46 C47 O12 -137.1(13) . . . . ?
C48 C46 C47 O12 45.0(19) . . . . ?
U1 O7 C41 O8 62(2) 1_456 . . . ?
U1 O7 C41 C40 -112.3(14) 1_456 . . . ?
C39 C40 C41 O8 -75(2) . . . . ?
C35 C40 C41 O8 116.1(19) . . . . ?
C39 C40 C41 O7 99.6(17) . . . . ?
C35 C40 C41 O7 -69.4(19) . . . . ?
C11 C7 C8 C9 1(2) . . . . ?
C6 C7 C8 C9 179.3(14) . . . . ?
U2 O5 C34 O6 -107(2) . . . . ?
U2 O5 C34 C35 73(3) . . . . ?
C40 C35 C34 O6 -11(2) . . . . ?
C36 C35 C34 O6 168.4(16) . . . . ?
C40 C35 C34 O5 170.2(14) . . . . ?
C36 C35 C34 O5 -11(2) . . . . ?
C35 C40 C39 C38 3(2) . . . . ?
C41 C40 C39 C38 -165.9(14) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C33 C25 C24 C23 1(2) . . . . ?
C26 C25 C24 C23 180.0(13) . . . . ?
C18 C19 C20 C14 0.0 . . . . ?
C18 C19 C20 C21 172.0(17) . . . . ?
C19 C20 C14 C15 0.0 . . . . ?
C21 C20 C14 C15 -171.4(18) . . . . ?
C19 C20 C14 C13 -177.5(12) . . . . ?
C21 C20 C14 C13 11(2) . . . . ?
O3 C13 C14 C15 10.7(17) . . . . ?
O4 C13 C14 C15 -168.6(12) . . . . ?
U2 C13 C14 C15 30(24) . . . . ?
O3 C13 C14 C20 -171.7(12) . . . . ?
O4 C13 C14 C20 9.0(18) . . . . ?
U2 C13 C14 C20 -152(23) . . . . ?
C20 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C16 177.7(11) . . . . ?
C14 C15 C16 C18 0.0 . . . . ?
C14 C15 C16 C17 -178(2) . . . . ?
C15 C16 C18 C19 0.0 . . . . ?
C17 C16 C18 C19 178(2) . . . . ?
C15 C16 C18 C17 -170(2) . . . 2_775 ?
C17 C16 C18 C17 8(3) . . . 2_775 ?
C20 C19 C18 C16 0.0 . . . . ?
C20 C19 C18 C17 169(2) . . . 2_775 ?
O19 U3 O17 C21 -67(3) . . . . ?
O18 U3 O17 C21 114(3) . . . . ?
O16 U3 O17 C21 26(3) 2_765 . . . ?
O20 U3 O17 C21 14(3) . . . . ?
O21 U3 O17 C21 -158(3) . . . . ?
O22 U3 O17 C21 -151(2) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C29 C28 C27 C26 176.4(15) . . . . ?
C32 C28 C27 C26 -1(2) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
N2 C10 C9 C8 -1(3) . . . . ?
U1 O11 C49 O10 87.6(17) . . . . ?
U1 O11 C49 C48 -96.1(15) . . . . ?
C50 C48 C49 O10 24(2) . . . . ?
C46 C48 C49 O10 -154.0(14) . . . . ?
C50 C48 C49 O11 -152.0(13) . . . . ?
C46 C48 C49 O11 30(2) . . . . ?
C33 N4 C22 C23 1(2) . . . . ?
U1 N4 C22 C23 178.8(10) . . . . ?
C24 C23 C22 N4 -1(2) . . . . ?
C1 N1 C12 C4 -0.7(18) . . . . ?
U2 N1 C12 C4 -179.9(9) . . . . ?
C1 N1 C12 C11 -179.9(11) . . . . ?
U2 N1 C12 C11 0.8(15) . . . . ?
C3 C4 C12 N1 2.3(18) . . . . ?
C5 C4 C12 N1 -178.4(12) . . . . ?
C3 C4 C12 C11 -178.4(11) . . . . ?
C5 C4 C12 C11 0.9(18) . . . . ?
N2 C11 C12 N1 -3.2(18) . . . . ?
C7 C11 C12 N1 178.3(11) . . . . ?
N2 C11 C12 C4 177.5(12) . . . . ?
C7 C11 C12 C4 -1.0(18) . . . . ?
U3 O16 C21 O17 -133(6) 2_765 . . . ?
U3 O16 C21 C20 53(7) 2_765 . . . ?
U3 O17 C21 O16 -21(4) . . . . ?
U3 O17 C21 C20 152.2(15) . . . . ?
C14 C20 C21 O16 -115.8(19) . . . . ?
C19 C20 C21 O16 72(2) . . . . ?
C14 C20 C21 O17 71(2) . . . . ?
C19 C20 C21 O17 -101.1(19) . . . . ?
C15 C16 C17 O15 1(4) . . . . ?
C18 C16 C17 O15 -177(3) . . . . ?
C15 C16 C17 C18 169(3) . . . 2_775 ?
C18 C16 C17 C18 -9(4) . . . 2_775 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.280
_refine_diff_density_min         -4.859
_refine_diff_density_rms         0.240
