 
data_SCU-14
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C111 H102 N18 O32 S12 U4' 
_chemical_formula_weight          3536.94

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'
 'S'  'S'   0.1246   0.1234
 '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       trigonal
_space_group_IT_number            161
_space_group_name_H-M_alt         'R 3 c :H'
_space_group_name_Hall            'R 3 -2"c'
 
_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'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-y, -x, z+1/2'
 '-x+y, y, z+1/2'
 'x, x-y, z+1/2'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 '-y+2/3, -x+1/3, z+5/6'
 '-x+y+2/3, y+1/3, z+5/6'
 'x+2/3, x-y+1/3, z+5/6'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-y+1/3, -x+2/3, z+7/6'
 '-x+y+1/3, y+2/3, z+7/6'
 'x+1/3, x-y+2/3, z+7/6'
 
_cell_length_a                    20.538(3)
_cell_length_b                    20.538(3)
_cell_length_c                    54.206(7)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      19801(6)
_cell_formula_units_Z             6
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     9764
_cell_measurement_theta_min       2.28
_cell_measurement_theta_max       26.71
 
_exptl_crystal_description        block
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.780          
_exptl_crystal_F_000              10260
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.085
_exptl_crystal_size_mid           0.073
_exptl_crystal_size_min           0.047
_exptl_absorpt_coefficient_mu     5.161
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.651
_exptl_absorpt_correction_T_max   0.785
_exptl_absorpt_process_details    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-III'
_diffrn_measurement_method         '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             69771
_diffrn_reflns_av_unetI/netI      0.0413
_diffrn_reflns_av_R_equivalents   0.0512
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_l_min        -68
_diffrn_reflns_limit_l_max        68
_diffrn_reflns_theta_min          3.003
_diffrn_reflns_theta_max          26.852
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.994
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.994
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.994
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              9338
_reflns_number_gt                 7061
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.998
_reflns_Friedel_fraction_max      0.994
_reflns_Friedel_fraction_full     0.998
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 APEX3'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef        0.00013(2)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.065(11)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          9338
_refine_ls_number_parameters      534
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0698
_refine_ls_R_factor_gt            0.0483
_refine_ls_wR_factor_ref          0.1333
_refine_ls_wR_factor_gt           0.1213
_refine_ls_goodness_of_fit_ref    1.109
_refine_ls_restrained_S_all       1.109
_refine_ls_shift/su_max           0.022
_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 0.000000 -0.26872(2) 0.0583(2) Uani 1 3 d S T P . .
U2 U -0.16128(3) -0.40871(3) -0.07360(2) 0.0898(2) Uani 1 1 d . . . . .
O8 O -0.1182(5) -0.1213(5) -0.27185(19) 0.072(2) Uani 1 1 d . . . . .
O7 O -0.0201(5) -0.1294(5) -0.2654(2) 0.078(2) Uani 1 1 d . . . . .
O6 O -0.0469(8) -0.4183(9) -0.0712(3) 0.116(4) Uani 1 1 d . . . . .
O5 O 0.000000 0.000000 -0.2367(3) 0.071(4) Uani 1 3 d S T P . .
O4 O 0.000000 0.000000 -0.3017(3) 0.081(5) Uani 1 3 d S T P . .
O3 O -0.0726(8) -0.3682(8) -0.0400(3) 0.114(4) Uani 1 1 d . . . . .
O2 O -0.1085(6) -0.3188(7) -0.0863(3) 0.107(4) Uani 1 1 d . . . . .
O1 O -0.1983(8) -0.3578(10) -0.0381(3) 0.132(5) Uani 1 1 d . . . . .
S1 S -0.2962(2) -0.4896(2) -0.24620(7) 0.0888(10) Uani 1 1 d . . . . .
S2 S -0.2372(3) -0.5350(2) -0.23153(8) 0.0962(12) Uani 1 1 d . . . . .
C5 C -0.1541(9) -0.3567(7) -0.2454(3) 0.080(4) Uani 1 1 d . . . . .
H5B H -0.135034 -0.383121 -0.237081 0.096 Uiso 1 1 calc R U . . .
C2 C -0.2112(8) -0.2801(8) -0.2701(3) 0.076(3) Uani 1 1 d . . . . .
H2B H -0.230866 -0.254496 -0.278577 0.091 Uiso 1 1 calc R U . . .
C3 C -0.2557(8) -0.3536(8) -0.2651(3) 0.078(4) Uani 1 1 d . . . . .
H3A H -0.305438 -0.378177 -0.270473 0.094 Uiso 1 1 calc R U . . .
C1 C -0.1379(7) -0.2426(7) -0.2630(2) 0.063(3) Uani 1 1 d . . . . .
C4 C -0.2293(7) -0.3923(7) -0.2525(2) 0.068(3) Uani 1 1 d . . . . .
C16 C -0.1082(8) -0.2811(8) -0.2510(3) 0.075(3) Uani 1 1 d . . . . .
H16A H -0.057613 -0.256557 -0.246603 0.090 Uiso 1 1 calc R U . . .
S3 S 0.3131(3) -0.1654(4) 0.00780(9) 0.1187(18) Uani 1 1 d . . . . .
S4 S 0.2930(2) -0.2478(3) -0.01729(10) 0.1099(15) Uani 1 1 d . . . . .
C9 C 0.3135(13) -0.0398(16) 0.0009(4) 0.130(8) Uani 1 1 d . . . . .
H9A H 0.291480 -0.050870 0.016422 0.156 Uiso 1 1 calc R U . . .
C11 C 0.3558(10) 0.0402(11) -0.0355(3) 0.093(4) Uani 1 1 d . . . . .
C7 C 0.3544(10) -0.0748(11) -0.0340(3) 0.095(4) Uani 1 1 d . . . . .
H7A H 0.361972 -0.110454 -0.042073 0.114 Uiso 1 1 calc R U . . .
C8 C 0.3292(9) -0.0874(11) -0.0100(3) 0.096(5) Uani 1 1 d . . . . .
C12 C 0.3687(10) -0.0103(10) -0.0464(3) 0.091(4) Uani 1 1 d . . . . .
H12A H 0.387518 -0.002097 -0.062376 0.109 Uiso 1 1 calc R U . . .
O9 O -0.1424(10) -0.4631(10) -0.1125(3) 0.134(5) Uani 1 1 d . . . . .
C10 C 0.3306(14) 0.0317(14) -0.0115(3) 0.115(6) Uani 1 1 d . . . . .
H10A H 0.324555 0.068449 -0.003569 0.138 Uiso 1 1 calc R U . . .
O10 O -0.2175(11) -0.4988(9) -0.0608(3) 0.149(6) Uani 1 1 d . . . . .
N3 N -0.1552(15) 0.0572(16) -0.3297(4) 0.154(9) Uani 1 1 d . . . . .
C14 C 0.1719(10) -0.3426(9) -0.0429(3) 0.083(4) Uani 1 1 d . . . . .
H14A H 0.202189 -0.361475 -0.048309 0.100 Uiso 1 1 calc R U . . .
N6 N -0.2400(9) 0.0852(9) -0.3126(3) 0.102(4) Uani 1 1 d . . . . .
C22 C -0.2098(9) -0.4827(8) -0.1491(3) 0.085(4) Uani 1 1 d . . . . .
C17 C 0.0510(9) -0.3495(9) -0.0420(3) 0.081(4) Uani 1 1 d . . . . .
C15 C 0.0994(10) -0.3732(10) -0.0514(3) 0.089(4) Uani 1 1 d . . . . .
H15A H 0.082195 -0.409979 -0.063625 0.107 Uiso 1 1 calc R U . . .
N4 N -0.3391(8) -0.0120(7) -0.2894(3) 0.098(4) Uani 1 1 d . . . . .
N2 N -0.3294(8) 0.1001(7) -0.2948(2) 0.088(3) Uani 1 1 d . . . . .
C35 C -0.3025(11) 0.0567(9) -0.2992(3) 0.093(5) Uani 1 1 d . . . . .
C34 C -0.4121(12) -0.1625(10) -0.2732(5) 0.122(7) Uani 1 1 d . . . . .
H34A H -0.423730 -0.210996 -0.267077 0.182 Uiso 1 1 calc R U . . .
H34B H -0.414601 -0.132926 -0.259879 0.182 Uiso 1 1 calc R U . . .
H34C H -0.447666 -0.168393 -0.285710 0.182 Uiso 1 1 calc R U . . .
C24 C -0.1710(13) -0.5142(14) -0.1616(4) 0.119(6) Uani 1 1 d . . . . .
H24A H -0.136914 -0.523329 -0.153206 0.142 Uiso 1 1 calc R U . . .
N5 N -0.2436(10) -0.0300(11) -0.3077(3) 0.111(5) Uani 1 1 d . . . . .
C32 C -0.2166(12) 0.0362(12) -0.3156(3) 0.098(5) Uani 1 1 d . . . . .
C13 C 0.1999(8) -0.2829(9) -0.0261(3) 0.082(4) Uani 1 1 d . . . . .
N1 N -0.3387(10) -0.1257(8) -0.2833(3) 0.108(5) Uani 1 1 d . . . . .
C33 C -0.3059(10) -0.0552(10) -0.2935(3) 0.095(5) Uani 1 1 d . . . . .
C28 C -0.0878(7) -0.1596(7) -0.2668(2) 0.061(3) Uani 1 1 d . . . . .
C26 C -0.2315(8) -0.5150(7) -0.1997(3) 0.076(3) Uani 1 1 d . . . . .
C23 C -0.2569(9) -0.4702(10) -0.1627(3) 0.089(4) Uani 1 1 d . . . . .
H23A H -0.284249 -0.451466 -0.154756 0.107 Uiso 1 1 calc R U . . .
C27 C -0.2675(9) -0.4837(9) -0.1879(3) 0.082(4) Uani 1 1 d . . . . .
H27A H -0.298966 -0.471362 -0.196555 0.098 Uiso 1 1 calc R U . . .
C31 C -0.2902(13) 0.1814(9) -0.3036(4) 0.123(8) Uani 1 1 d . . . . .
H31A H -0.318755 0.204509 -0.298471 0.184 Uiso 1 1 calc R U . . .
H31B H -0.240751 0.208344 -0.296530 0.184 Uiso 1 1 calc R U . . .
H31C H -0.286480 0.182745 -0.321232 0.184 Uiso 1 1 calc R U . . .
C20 C 0.1529(9) -0.2575(10) -0.0183(3) 0.091(4) Uani 1 1 d . . . . .
H20A H 0.171600 -0.216127 -0.007801 0.109 Uiso 1 1 calc R U . . .
C18 C 0.0793(8) -0.2913(8) -0.0255(3) 0.075(3) Uani 1 1 d . . . . .
H18A H 0.048190 -0.274563 -0.019194 0.090 Uiso 1 1 calc R U . . .
C30 C -0.3033(18) -0.1685(14) -0.2864(5) 0.145(9) Uani 1 1 d . . . . .
H30A H -0.332354 -0.216223 -0.278338 0.218 Uiso 1 1 calc R U . . .
H30B H -0.299552 -0.176401 -0.303672 0.218 Uiso 1 1 calc R U . . .
H30C H -0.253918 -0.142281 -0.279302 0.218 Uiso 1 1 calc R U . . .
C25 C -0.1844(13) -0.5307(12) -0.1858(4) 0.120(7) Uani 1 1 d . . . . .
H25A H -0.160895 -0.553840 -0.193549 0.144 Uiso 1 1 calc R U . . .
C29 C -0.3946(11) 0.0804(10) -0.2815(4) 0.103(5) Uani 1 1 d . . . . .
H29A H -0.402602 0.122573 -0.280785 0.154 Uiso 1 1 calc R U . . .
H29B H -0.436651 0.039063 -0.289561 0.154 Uiso 1 1 calc R U . . .
H29C H -0.389703 0.065844 -0.265117 0.154 Uiso 1 1 calc R U . . .
O12 O -0.2386(7) -0.4468(9) -0.1114(2) 0.113(4) Uani 1 1 d . . . . .
C21 C -0.1962(9) -0.4655(9) -0.1234(3) 0.087(4) Uani 1 1 d . . . . .
O11 O -0.2728(6) -0.3927(9) -0.0707(2) 0.109(4) Uani 1 1 d . . . . .
C19 C -0.0259(11) -0.3806(11) -0.0511(4) 0.099(5) Uani 1 1 d . . . . .
C37 C -0.117(2) 0.019(3) -0.3349(6) 0.21(2) Uani 1 1 d . . . . .
H37A H -0.075695 0.049306 -0.345555 0.312 Uiso 1 1 calc R U . . .
H37B H -0.099209 0.009528 -0.319783 0.312 Uiso 1 1 calc R U . . .
H37C H -0.150826 -0.027519 -0.342836 0.312 Uiso 1 1 calc R U . . .
C38 C -0.122(3) 0.142(2) -0.3413(8) 0.26(3) Uani 1 1 d . . . . .
H38A H -0.078408 0.154480 -0.351158 0.387 Uiso 1 1 calc R U . . .
H38B H -0.159664 0.143418 -0.351345 0.387 Uiso 1 1 calc R U . . .
H38C H -0.108185 0.177760 -0.328097 0.387 Uiso 1 1 calc R U . . .
C39 C -0.2613(9) -0.3704(11) -0.0488(4) 0.103(5) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
U1 O5 1.734(17) . ?
U1 O4 1.790(16) . ?
U1 O8 2.466(8) . ?
U1 O8 2.466(8) 2 ?
U1 O8 2.466(8) 3 ?
U1 O7 2.484(9) 3 ?
U1 O7 2.484(9) 2 ?
U1 O7 2.484(9) . ?
U1 C28 2.845(12) 2 ?
U1 C28 2.845(12) 3 ?
U1 C28 2.845(12) . ?
U2 O2 1.750(12) . ?
U2 O10 1.762(15) . ?
U2 O3 2.409(12) . ?
U2 O11 2.475(13) . ?
U2 O1 2.484(17) . ?
U2 O12 2.467(11) . ?
U2 O6 2.457(11) . ?
U2 O9 2.504(14) . ?
U2 C19 2.819(17) . ?
U2 C21 2.886(17) . ?
U2 C39 2.87(2) . ?
O8 C28 1.254(15) . ?
O7 C28 1.210(14) . ?
O6 C19 1.28(2) . ?
O3 C19 1.26(2) . ?
O1 C39 1.32(2) . ?
S1 C4 1.803(12) . ?
S1 S2 2.024(7) . ?
S2 C26 1.764(16) . ?
C5 C4 1.39(2) . ?
C5 C16 1.39(2) . ?
C2 C3 1.34(2) . ?
C2 C1 1.36(2) . ?
C3 C4 1.35(2) . ?
C1 C16 1.383(19) . ?
C1 C28 1.501(18) . ?
S3 C8 1.757(18) . ?
S3 S4 2.045(9) . ?
S4 C13 1.740(14) . ?
C9 C8 1.31(3) . ?
C9 C10 1.49(3) . ?
C11 C10 1.38(2) . ?
C11 C12 1.33(2) . ?
C11 C39 1.48(3) 2 ?
C7 C12 1.38(2) . ?
C7 C8 1.38(2) . ?
O9 C21 1.23(2) . ?
N3 C32 1.35(3) . ?
N3 C37 1.38(4) . ?
N3 C38 1.65(5) . ?
C14 C13 1.40(2) . ?
C14 C15 1.37(2) . ?
N6 C32 1.32(3) . ?
N6 C35 1.33(2) . ?
C22 C23 1.34(2) . ?
C22 C24 1.42(3) . ?
C22 C21 1.43(2) . ?
C17 C15 1.40(2) . ?
C17 C18 1.37(2) . ?
C17 C19 1.46(2) . ?
N4 C35 1.33(2) . ?
N4 C33 1.38(2) . ?
N2 C35 1.28(2) . ?
N2 C29 1.39(2) . ?
N2 C31 1.523(19) . ?
C34 N1 1.42(3) . ?
C24 C25 1.35(3) . ?
N5 C33 1.36(2) . ?
N5 C32 1.26(2) . ?
C13 C20 1.37(2) . ?
N1 C33 1.37(2) . ?
N1 C30 1.40(3) . ?
C26 C27 1.36(2) . ?
C26 C25 1.39(3) . ?
C23 C27 1.39(2) . ?
C20 C18 1.37(2) . ?
O12 C21 1.29(2) . ?
O11 C39 1.25(2) . ?
 
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
O5 U1 O4 180.0 . . ?
O5 U1 O8 94.0(2) . . ?
O4 U1 O8 86.0(2) . . ?
O5 U1 O8 93.9(2) . 2 ?
O4 U1 O8 86.1(2) . 2 ?
O8 U1 O8 119.53(6) . 2 ?
O5 U1 O8 93.9(2) . 3 ?
O4 U1 O8 86.1(2) . 3 ?
O8 U1 O8 119.53(6) . 3 ?
O8 U1 O8 119.53(6) 2 3 ?
O5 U1 O7 85.8(3) . 3 ?
O4 U1 O7 94.2(3) . 3 ?
O8 U1 O7 70.0(3) . 3 ?
O8 U1 O7 170.5(3) 2 3 ?
O8 U1 O7 51.1(3) 3 3 ?
O5 U1 O7 85.8(3) . 2 ?
O4 U1 O7 94.2(3) . 2 ?
O8 U1 O7 170.5(3) . 2 ?
O8 U1 O7 51.0(3) 2 2 ?
O8 U1 O7 70.0(3) 3 2 ?
O7 U1 O7 119.47(6) 3 2 ?
O5 U1 O7 85.8(3) . . ?
O4 U1 O7 94.2(3) . . ?
O8 U1 O7 51.1(3) . . ?
O8 U1 O7 70.0(3) 2 . ?
O8 U1 O7 170.5(3) 3 . ?
O7 U1 O7 119.47(7) 3 . ?
O7 U1 O7 119.47(6) 2 . ?
O5 U1 C28 87.9(2) . 2 ?
O4 U1 C28 92.1(2) . 2 ?
O8 U1 C28 145.4(3) . 2 ?
O8 U1 C28 26.1(3) 2 2 ?
O8 U1 C28 94.7(3) 3 2 ?
O7 U1 C28 144.5(3) 3 2 ?
O7 U1 C28 25.1(3) 2 2 ?
O7 U1 C28 94.8(3) . 2 ?
O5 U1 C28 87.9(2) . 3 ?
O4 U1 C28 92.1(2) . 3 ?
O8 U1 C28 94.7(3) . 3 ?
O8 U1 C28 145.4(3) 2 3 ?
O8 U1 C28 26.1(3) 3 3 ?
O7 U1 C28 25.1(3) 3 3 ?
O7 U1 C28 94.8(3) 2 3 ?
O7 U1 C28 144.5(3) . 3 ?
C28 U1 C28 119.87(3) 2 3 ?
O5 U1 C28 87.9(2) . . ?
O4 U1 C28 92.1(2) . . ?
O8 U1 C28 26.1(3) . . ?
O8 U1 C28 94.7(3) 2 . ?
O8 U1 C28 145.4(3) 3 . ?
O7 U1 C28 94.8(3) 3 . ?
O7 U1 C28 144.5(3) 2 . ?
O7 U1 C28 25.1(3) . . ?
C28 U1 C28 119.87(3) 2 . ?
C28 U1 C28 119.87(3) 3 . ?
O2 U2 O10 177.8(8) . . ?
O2 U2 O3 88.3(6) . . ?
O10 U2 O3 92.9(6) . . ?
O2 U2 O11 90.6(5) . . ?
O10 U2 O11 87.2(8) . . ?
O3 U2 O11 119.8(4) . . ?
O2 U2 O1 91.2(7) . . ?
O10 U2 O1 87.6(8) . . ?
O3 U2 O1 66.8(4) . . ?
O11 U2 O1 53.0(4) . . ?
O2 U2 O12 88.2(6) . . ?
O10 U2 O12 90.8(6) . . ?
O3 U2 O12 172.8(5) . . ?
O11 U2 O12 66.6(4) . . ?
O1 U2 O12 119.5(4) . . ?
O2 U2 O6 89.6(5) . . ?
O10 U2 O6 92.6(8) . . ?
O3 U2 O6 53.0(4) . . ?
O11 U2 O6 172.8(4) . . ?
O1 U2 O6 119.8(4) . . ?
O12 U2 O6 120.6(5) . . ?
O2 U2 O9 89.2(7) . . ?
O10 U2 O9 91.7(8) . . ?
O3 U2 O9 122.0(5) . . ?
O11 U2 O9 118.2(4) . . ?
O1 U2 O9 171.1(4) . . ?
O12 U2 O9 51.6(5) . . ?
O6 U2 O9 69.0(4) . . ?
O2 U2 C19 85.8(5) . . ?
O10 U2 C19 96.1(7) . . ?
O3 U2 C19 26.5(5) . . ?
O11 U2 C19 146.0(5) . . ?
O1 U2 C19 93.2(5) . . ?
O12 U2 C19 146.8(5) . . ?
O6 U2 C19 26.9(5) . . ?
O9 U2 C19 95.6(5) . . ?
O2 U2 C21 87.4(6) . . ?
O10 U2 C21 92.6(6) . . ?
O3 U2 C21 147.0(5) . . ?
O11 U2 C21 93.0(4) . . ?
O1 U2 C21 146.0(4) . . ?
O12 U2 C21 26.4(4) . . ?
O6 U2 C21 94.2(4) . . ?
O9 U2 C21 25.2(4) . . ?
C19 U2 C21 120.5(5) . . ?
O2 U2 C39 92.6(6) . . ?
O10 U2 C39 85.4(8) . . ?
O3 U2 C39 94.2(5) . . ?
O11 U2 C39 25.7(4) . . ?
O1 U2 C39 27.4(5) . . ?
O12 U2 C39 92.3(5) . . ?
O6 U2 C39 147.1(5) . . ?
O9 U2 C39 143.8(5) . . ?
C19 U2 C39 120.6(5) . . ?
C21 U2 C39 118.7(5) . . ?
C28 O8 U1 94.1(7) . . ?
C28 O7 U1 94.4(7) . . ?
C19 O6 U2 92.5(9) . . ?
C19 O3 U2 95.2(11) . . ?
C39 O1 U2 93.0(12) . . ?
C4 S1 S2 106.6(5) . . ?
C26 S2 S1 105.2(5) . . ?
C4 C5 C16 118.9(13) . . ?
C3 C2 C1 121.3(12) . . ?
C2 C3 C4 120.9(13) . . ?
C16 C1 C2 119.3(12) . . ?
C16 C1 C28 117.9(11) . . ?
C2 C1 C28 122.8(11) . . ?
C5 C4 C3 119.8(12) . . ?
C5 C4 S1 124.0(11) . . ?
C3 C4 S1 116.2(10) . . ?
C1 C16 C5 119.7(13) . . ?
C8 S3 S4 104.9(7) . . ?
C13 S4 S3 104.5(6) . . ?
C8 C9 C10 120.4(19) . . ?
C10 C11 C12 121.8(17) . . ?
C10 C11 C39 117.8(17) . 2 ?
C12 C11 C39 120.4(16) . 2 ?
C12 C7 C8 121.3(17) . . ?
C9 C8 C7 119.7(19) . . ?
C9 C8 S3 115.3(17) . . ?
C7 C8 S3 125.0(16) . . ?
C7 C12 C11 120.3(15) . . ?
C21 O9 U2 95.0(11) . . ?
C11 C10 C9 116.1(17) . . ?
C32 N3 C37 130(3) . . ?
C32 N3 C38 112(3) . . ?
C37 N3 C38 118(3) . . ?
C13 C14 C15 119.7(13) . . ?
C32 N6 C35 111.6(17) . . ?
C23 C22 C24 116.6(16) . . ?
C23 C22 C21 123.9(15) . . ?
C24 C22 C21 119.5(15) . . ?
C15 C17 C18 118.5(14) . . ?
C15 C17 C19 121.4(15) . . ?
C18 C17 C19 119.9(13) . . ?
C17 C15 C14 120.7(16) . . ?
C35 N4 C33 114.6(16) . . ?
C35 N2 C29 125.5(14) . . ?
C35 N2 C31 121.9(17) . . ?
C29 N2 C31 112.6(17) . . ?
N2 C35 N4 116.7(18) . . ?
N2 C35 N6 116.9(15) . . ?
N4 C35 N6 126.4(18) . . ?
C25 C24 C22 119.1(17) . . ?
C33 N5 C32 115.1(18) . . ?
N6 C32 N5 131(2) . . ?
N6 C32 N3 118(2) . . ?
N5 C32 N3 112(2) . . ?
C20 C13 C14 118.3(14) . . ?
C20 C13 S4 126.4(15) . . ?
C14 C13 S4 115.2(11) . . ?
C33 N1 C34 123.3(14) . . ?
C33 N1 C30 119(2) . . ?
C34 N1 C30 117.3(17) . . ?
N5 C33 N1 120.2(18) . . ?
N5 C33 N4 121.5(16) . . ?
N1 C33 N4 118.3(16) . . ?
O7 C28 O8 119.9(11) . . ?
O7 C28 C1 122.2(11) . . ?
O8 C28 C1 118.0(10) . . ?
O7 C28 U1 60.5(6) . . ?
O8 C28 U1 59.8(6) . . ?
C1 C28 U1 173.2(8) . . ?
C27 C26 C25 117.6(15) . . ?
C27 C26 S2 125.7(12) . . ?
C25 C26 S2 116.7(13) . . ?
C22 C23 C27 124.0(15) . . ?
C26 C27 C23 119.3(13) . . ?
C18 C20 C13 121.7(17) . . ?
C17 C18 C20 120.7(13) . . ?
C24 C25 C26 123.3(17) . . ?
C21 O12 U2 95.2(9) . . ?
O9 C21 O12 118.0(16) . . ?
O9 C21 C22 122.6(16) . . ?
O12 C21 C22 119.3(14) . . ?
O9 C21 U2 59.8(10) . . ?
O12 C21 U2 58.4(8) . . ?
C22 C21 U2 171.7(11) . . ?
C39 O11 U2 95.3(11) . . ?
O6 C19 O3 117.8(16) . . ?
O6 C19 C17 121.2(16) . . ?
O3 C19 C17 120.9(17) . . ?
O6 C19 U2 60.6(8) . . ?
O3 C19 U2 58.3(9) . . ?
C17 C19 U2 167.2(13) . . ?
O11 C39 O1 118.4(18) . . ?
O11 C39 C11 121.0(15) . 3 ?
O1 C39 C11 120.6(18) . 3 ?
O11 C39 U2 59.0(10) . . ?
O1 C39 U2 59.7(10) . . ?
C11 C39 U2 176.2(14) 3 . ?
 
_refine_diff_density_max    0.841
_refine_diff_density_min   -0.885
_refine_diff_density_rms    0.159




