# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1578573'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H22 F2 N4 O10 U2, O'
_chemical_formula_sum            'C34 H22 F2 N4 O11 U2'
_exptl_crystal_recrystallization_method 'Slow Evaporation/Photolytic'
_chemical_melting_point          ?
_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1176.61

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.0889(19)
_cell_length_b                   12.557(2)
_cell_length_c                   14.792(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.009(2)
_cell_angle_gamma                90
_cell_volume                     1850.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      26.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.075
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_max          0.236
_exptl_absorpt_coefficient_mu    8.812
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52503
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.106
_diffrn_reflns_theta_max         26.177
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3695
_reflns_number_gt                3161
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'Superflip (Palatinus L., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_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)+(0.0251P)²+18.7811P] 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         3695
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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 0.20753(2) 0.49137(2) 0.06587(2) 0.03639(11) Uani 1 1 d . . . . .
O4 O 0.4029(5) 0.3722(3) 0.0618(3) 0.0329(11) Uani 1 1 d . . . . .
N2 N 0.4220(5) 0.5797(4) 0.1617(3) 0.0225(10) Uani 1 1 d . . . . .
N1 N 0.1743(6) 0.6606(5) 0.1624(4) 0.0340(13) Uani 1 1 d . . . . .
C14 C 0.5994(11) 0.1251(7) -0.0618(6) 0.055(2) Uani 1 1 d . . . . .
O5 O 0.2135(5) 0.3207(5) -0.0154(4) 0.0552(17) Uani 1 1 d . . . . .
C5 C 0.2743(7) 0.7044(5) 0.2210(4) 0.0255(13) Uani 1 1 d . . . . .
C6 C 0.4115(6) 0.6660(5) 0.2152(4) 0.0239(12) Uani 1 1 d . . . . .
C8 C 0.6509(7) 0.6805(5) 0.2542(5) 0.0334(15) Uani 1 1 d . . . . .
H8 H 0.7270 0.7139 0.2852 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5403(9) 0.2096(6) -0.0217(5) 0.0424(18) Uani 1 1 d . . . . .
H13 H 0.5933 0.2626 0.0095 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2508(7) 0.7829(5) 0.2834(5) 0.0337(15) Uani 1 1 d . . . . .
H4 H 0.3220 0.8114 0.3237 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6622(7) 0.5923(6) 0.1998(5) 0.0325(15) Uani 1 1 d . . . . .
H9 H 0.7460 0.5648 0.1938 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1218(8) 0.8180(6) 0.2850(5) 0.0413(18) Uani 1 1 d . . . . .
H3 H 0.1045 0.8694 0.3269 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4036(8) 0.2138(5) -0.0286(4) 0.0345(16) Uani 1 1 d . . . . .
O2 O 0.2557(6) 0.5633(4) -0.0255(3) 0.0475(15) Uani 1 1 d . . . . .
O1 O 0.1721(10) 0.4206(5) 0.1617(6) 0.112(4) Uani 1 1 d . . . . .
C11 C 0.3370(7) 0.3059(5) 0.0082(4) 0.0315(15) Uani 1 1 d . . . . .
C10 C 0.5465(6) 0.5461(5) 0.1546(4) 0.0273(13) Uani 1 1 d . . . . .
H10 H 0.5550 0.4882 0.1168 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5244(7) 0.7178(5) 0.2616(4) 0.0299(14) Uani 1 1 d . . . . .
H7 H 0.5144 0.7772 0.2975 0.036 Uiso 1 1 calc R U . . .
C1 C 0.0491(8) 0.6970(7) 0.1640(6) 0.051(2) Uani 1 1 d . . . . .
H1 H -0.0211 0.6682 0.1230 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3236(10) 0.1338(6) -0.0746(5) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.2307 0.1369 -0.0791 0.058 Uiso 1 1 calc R U . . .
C2 C 0.0201(8) 0.7758(7) 0.2240(6) 0.049(2) Uani 1 1 d . . . . .
H2 H -0.0676 0.7994 0.2225 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3837(11) 0.0501(7) -0.1133(6) 0.055(2) Uani 1 1 d . . . . .
C15 C 0.5200(11) 0.0454(7) -0.1078(6) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.5596 -0.0109 -0.1345 0.069 Uiso 1 1 calc R U . . .
F1A F 0.3096(12) -0.0304(8) -0.1474(7) 0.070(4) Uani 0.553(13) 1 d . . P A 1
F1B F 0.7300(13) 0.1202(9) -0.0563(9) 0.066(4) Uani 0.447(13) 1 d . . P A 2
O3A O -0.0027(9) 0.5802(9) -0.0091(7) 0.033(4) Uani 0.481(17) 1 d . . P B 1
O3B O -0.0137(9) 0.5205(8) 0.0556(8) 0.042(4) Uani 0.519(17) 1 d . . P B 2
OW1 O 0.981(3) -0.077(4) -0.057(2) 0.25(2) Uani 0.5 1 d . . P . .


_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 1.756(6) . ?
U1 O1 1.757(7) . ?
U1 O3B 2.243(9) . ?
U1 O3A 2.289(9) 3_565 ?
U1 O3B 2.444(10) 3_565 ?
U1 O5 2.463(5) . ?
U1 O4 2.483(5) . ?
U1 O3A 2.497(10) . ?
U1 N1 2.610(5) . ?
U1 N2 2.639(5) . ?
U1 C11 2.865(7) . ?
O4 C11 1.264(8) . ?
N2 C10 1.344(8) . ?
N2 C6 1.355(8) . ?
N1 C5 1.341(8) . ?
N1 C1 1.347(9) . ?
C14 F1B 1.309(15) . ?
C14 C15 1.391(14) . ?
C14 C13 1.394(11) . ?
O5 C11 1.254(9) . ?
C5 C4 1.396(9) . ?
C5 C6 1.481(9) . ?
C6 C7 1.396(9) . ?
C8 C7 1.380(10) . ?
C8 C9 1.385(10) . ?
C8 H8 0.9300 . ?
C13 C12 1.368(11) . ?
C13 H13 0.9300 . ?
C4 C3 1.378(10) . ?
C4 H4 0.9300 . ?
C9 C10 1.379(9) . ?
C9 H9 0.9300 . ?
C3 C2 1.364(11) . ?
C3 H3 0.9300 . ?
C12 C17 1.396(11) . ?
C12 C11 1.484(9) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C1 C2 1.390(10) . ?
C1 H1 0.9300 . ?
C17 C16 1.382(11) . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C16 F1A 1.311(13) . ?
C16 C15 1.367(14) . ?
C15 H15 0.9300 . ?
O3A U1 2.289(9) 3_565 ?
O3B O3B 1.79(2) 3_565 ?
O3B U1 2.444(10) 3_565 ?

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 175.6(4) . . ?
O2 U1 O3B 104.9(4) . . ?
O1 U1 O3B 79.1(5) . . ?
O2 U1 O3A 105.2(4) . 3_565 ?
O1 U1 O3A 79.1(4) . 3_565 ?
O2 U1 O3B 75.6(3) . 3_565 ?
O1 U1 O3B 108.8(4) . 3_565 ?
O3B U1 O3B 44.6(5) . 3_565 ?
O2 U1 O5 92.3(2) . . ?
O1 U1 O5 88.7(2) . . ?
O3B U1 O5 102.1(3) . . ?
O3A U1 O5 64.5(3) 3_565 . ?
O3B U1 O5 70.5(3) 3_565 . ?
O2 U1 O4 88.6(2) . . ?
O1 U1 O4 88.7(3) . . ?
O3B U1 O4 151.9(3) . . ?
O3A U1 O4 115.4(3) 3_565 . ?
O3B U1 O4 119.5(2) 3_565 . ?
O5 U1 O4 51.95(17) . . ?
O2 U1 O3A 75.3(3) . . ?
O1 U1 O3A 108.6(4) . . ?
O3A U1 O3A 50.0(5) 3_565 . ?
O5 U1 O3A 104.8(3) . . ?
O4 U1 O3A 151.7(2) . . ?
O2 U1 N1 94.4(2) . . ?
O1 U1 N1 84.9(2) . . ?
O3B U1 N1 72.1(3) . . ?
O3A U1 N1 109.5(3) 3_565 . ?
O3B U1 N1 107.2(3) 3_565 . ?
O5 U1 N1 172.02(19) . . ?
O4 U1 N1 132.38(16) . . ?
O3A U1 N1 72.9(2) . . ?
O2 U1 N2 84.0(2) . . ?
O1 U1 N2 91.8(3) . . ?
O3B U1 N2 133.7(3) . . ?
O3A U1 N2 168.3(3) 3_565 . ?
O3B U1 N2 156.2(3) 3_565 . ?
O5 U1 N2 123.19(17) . . ?
O4 U1 N2 71.27(15) . . ?
O3A U1 N2 128.2(2) . . ?
N1 U1 N2 61.89(17) . . ?
O2 U1 C11 89.7(2) . . ?
O1 U1 C11 89.4(3) . . ?
O3B U1 C11 127.4(3) . . ?
O3A U1 C11 90.0(3) 3_565 . ?
O3B U1 C11 94.6(3) 3_565 . ?
O5 U1 C11 25.85(18) . . ?
O4 U1 C11 26.12(17) . . ?
O3A U1 C11 128.8(2) . . ?
N1 U1 C11 158.1(2) . . ?
N2 U1 C11 97.34(18) . . ?
C11 O4 U1 94.0(4) . . ?
C10 N2 C6 117.1(5) . . ?
C10 N2 U1 121.6(4) . . ?
C6 N2 U1 121.1(4) . . ?
C5 N1 C1 117.5(6) . . ?
C5 N1 U1 122.6(4) . . ?
C1 N1 U1 119.2(4) . . ?
F1B C14 C15 119.5(9) . . ?
F1B C14 C13 120.2(10) . . ?
C15 C14 C13 120.3(9) . . ?
C11 O5 U1 95.3(4) . . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 C6 116.4(5) . . ?
C4 C5 C6 121.7(6) . . ?
N2 C6 C7 121.8(6) . . ?
N2 C6 C5 117.0(5) . . ?
C7 C6 C5 121.2(6) . . ?
C7 C8 C9 118.6(6) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C12 C13 C14 119.4(8) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C10 C9 C8 118.5(6) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C2 C3 C4 118.6(6) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C13 C12 C17 120.5(7) . . ?
C13 C12 C11 120.8(7) . . ?
C17 C12 C11 118.6(7) . . ?
O5 C11 O4 118.7(6) . . ?
O5 C11 C12 120.0(6) . . ?
O4 C11 C12 121.3(7) . . ?
O5 C11 U1 58.9(3) . . ?
O4 C11 U1 59.9(3) . . ?
C12 C11 U1 175.6(5) . . ?
N2 C10 C9 124.1(6) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C8 C7 C6 119.8(6) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
N1 C1 C2 123.0(7) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C16 C17 C12 119.4(9) . . ?
C16 C17 H17 120.3 . . ?
C12 C17 H17 120.3 . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
F1A C16 C15 119.8(9) . . ?
F1A C16 C17 119.1(10) . . ?
C15 C16 C17 120.7(9) . . ?
C16 C15 C14 119.6(8) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
U1 O3A U1 130.0(5) 3_565 . ?
O3B O3B U1 73.7(6) 3_565 . ?
O3B O3B U1 61.7(5) 3_565 3_565 ?
U1 O3B U1 135.4(5) . 3_565 ?

_refine_diff_density_max         1.443
_refine_diff_density_min         -3.308
_refine_diff_density_rms         0.163

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1578574'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H24 Cl2 N4 O10 U2'
_exptl_crystal_recrystallization_method 'Slow Evaporation/Photolytic'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1195.53

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3678(18)
_cell_length_b                   9.0091(19)
_cell_length_c                   12.351(3)
_cell_angle_alpha                108.014(4)
_cell_angle_beta                 90.369(2)
_cell_angle_gamma                107.510(3)
_cell_volume                     839.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5480
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.83
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_F_000             554
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    9.861
_shelx_estimated_absorpt_T_min   0.298
_shelx_estimated_absorpt_T_max   0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6066
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17817
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.744
_diffrn_reflns_theta_max         27.201
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3739
_reflns_number_gt                3269
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_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)+(0.0163P)²+2.7446P] 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         3739
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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
C1 C 0.1030(6) 0.4385(6) 0.0914(5) 0.0175(11) Uani 1 1 d . . . . .
H1 H 0.1572 0.3826 0.0354 0.021 Uiso 1 1 calc R U . . .
C2 C -0.0674(7) 0.3664(7) 0.0946(5) 0.0199(12) Uani 1 1 d . . . . .
H2 H -0.1254 0.2638 0.0422 0.024 Uiso 1 1 calc R U . . .
C3 C -0.1501(6) 0.4479(7) 0.1761(5) 0.0206(12) Uani 1 1 d . . . . .
H3 H -0.2651 0.4034 0.1788 0.025 Uiso 1 1 calc R U . . .
C4 C -0.0576(7) 0.5970(7) 0.2534(5) 0.0225(12) Uani 1 1 d . . . . .
H4 H -0.1105 0.6549 0.3093 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1130(6) 0.6615(7) 0.2488(4) 0.0156(11) Uani 1 1 d . . . . .
C6 C 0.2139(6) 0.8222(7) 0.3319(5) 0.0179(11) Uani 1 1 d . . . . .
C7 C 0.1553(7) 0.8899(7) 0.4343(4) 0.0209(12) Uani 1 1 d . . . . .
H7 H 0.0546 0.8310 0.4541 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2461(7) 1.0448(7) 0.5070(4) 0.0204(12) Uani 1 1 d . . . . .
H8 H 0.2094 1.0901 0.5768 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3932(7) 1.1310(7) 0.4735(4) 0.0206(12) Uani 1 1 d . . . . .
H9 H 0.4531 1.2387 0.5174 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4490(7) 1.0525(6) 0.3730(4) 0.0197(12) Uani 1 1 d . . . . .
H10 H 0.5507 1.1089 0.3528 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8309(7) 0.9745(7) 0.1852(5) 0.0188(11) Uani 1 1 d . . . . .
C12 C 1.0030(6) 1.0977(6) 0.2195(4) 0.0164(11) Uani 1 1 d . . . . .
C13 C 1.0336(7) 1.2306(7) 0.3193(5) 0.0210(12) Uani 1 1 d . . . . .
H13 H 0.9469 1.2445 0.3640 0.025 Uiso 1 1 calc R U . . .
C14 C 1.1919(7) 1.3409(7) 0.3514(5) 0.0227(12) Uani 1 1 d . . . . .
C15 C 1.3247(7) 1.3271(7) 0.2840(5) 0.0264(13) Uani 1 1 d . . . . .
H15 H 1.4315 1.4045 0.3063 0.032 Uiso 1 1 calc R U . . .
C16 C 1.2924(7) 1.1960(7) 0.1841(5) 0.0254(13) Uani 1 1 d . . . . .
H16 H 1.3784 1.1849 0.1381 0.031 Uiso 1 1 calc R U . . .
C17 C 1.1327(7) 1.0796(7) 0.1511(5) 0.0208(12) Uani 1 1 d . . . . .
H17 H 1.1124 0.9905 0.0841 0.025 Uiso 1 1 calc R U . . .
N1 N 0.1928(5) 0.5844(5) 0.1651(4) 0.0155(9) Uani 1 1 d . . . . .
N2 N 0.3650(5) 0.8997(5) 0.3028(4) 0.0158(9) Uani 1 1 d . . . . .
O1 O 0.5757(4) 0.6586(4) 0.2447(3) 0.0208(8) Uani 1 1 d . . . . .
O2 O 0.4355(5) 0.8072(5) 0.0418(3) 0.0279(10) Uani 1 1 d . . . . .
O4 O 0.8048(5) 0.8416(5) 0.1028(3) 0.0245(9) Uani 1 1 d . . . . .
O5 O 0.7098(4) 1.0013(4) 0.2409(3) 0.0225(9) Uani 1 1 d . . . . .
Cl1 Cl 1.23336(19) 1.50439(19) 0.48103(13) 0.0342(4) Uani 1 1 d . . . . .
U1 U 0.50732(2) 0.72737(3) 0.13830(2) 0.01537(7) Uani 1 1 d . . . . .
O3 O 0.4126(4) 0.4609(5) 0.0083(4) 0.0371(12) 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
C1 N1 1.334(7) . ?
C1 C2 1.384(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.357(6) . ?
C5 C6 1.482(7) . ?
C6 N2 1.358(6) . ?
C6 C7 1.387(7) . ?
C7 C8 1.381(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.346(7) . ?
C10 H10 0.9300 . ?
C11 O4 1.266(6) . ?
C11 O5 1.269(6) . ?
C11 C12 1.492(7) . ?
C11 U1 2.859(5) . ?
C12 C13 1.384(7) . ?
C12 C17 1.397(7) . ?
C13 C14 1.363(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(8) . ?
C14 Cl1 1.755(6) . ?
C15 C16 1.375(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
N1 U1 2.632(4) . ?
N2 U1 2.674(4) . ?
O1 U1 1.773(4) . ?
O2 U1 1.755(4) . ?
O4 U1 2.490(4) . ?
O5 U1 2.467(4) . ?
U1 O3 2.329(4) . ?
U1 O3 2.325(4) 2_665 ?
O3 O3 1.467(7) 2_665 ?
O3 U1 2.325(4) 2_665 ?

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
N1 C1 C2 123.0(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 118.0(5) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 117.6(4) . . ?
C4 C5 C6 121.0(5) . . ?
N2 C6 C7 121.9(5) . . ?
N2 C6 C5 117.0(4) . . ?
C7 C6 C5 121.1(5) . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 118.4(5) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C10 118.3(5) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 124.0(5) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
O4 C11 O5 119.5(5) . . ?
O4 C11 C12 120.8(5) . . ?
O5 C11 C12 119.7(5) . . ?
O4 C11 U1 60.4(3) . . ?
O5 C11 U1 59.4(3) . . ?
C12 C11 U1 174.2(4) . . ?
C13 C12 C17 120.1(5) . . ?
C13 C12 C11 119.7(5) . . ?
C17 C12 C11 120.2(5) . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.8(5) . . ?
C13 C14 Cl1 119.6(4) . . ?
C15 C14 Cl1 118.6(4) . . ?
C16 C15 C14 118.3(5) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 119.5(5) . . ?
C16 C17 H17 120.3 . . ?
C12 C17 H17 120.3 . . ?
C1 N1 C5 117.7(4) . . ?
C1 N1 U1 120.8(3) . . ?
C5 N1 U1 121.3(3) . . ?
C10 N2 C6 116.9(4) . . ?
C10 N2 U1 122.6(3) . . ?
C6 N2 U1 119.3(3) . . ?
C11 O4 U1 93.4(3) . . ?
C11 O5 U1 94.4(3) . . ?
O2 U1 O1 175.47(18) . . ?
O2 U1 O3 91.95(18) . . ?
O1 U1 O3 91.79(17) . . ?
O2 U1 O3 91.97(18) . 2_665 ?
O1 U1 O3 92.56(17) . 2_665 ?
O3 U1 O3 36.75(16) . 2_665 ?
O2 U1 O5 90.40(16) . . ?
O1 U1 O5 87.14(15) . . ?
O3 U1 O5 157.25(12) . . ?
O3 U1 O5 120.56(12) 2_665 . ?
O2 U1 O4 91.20(15) . . ?
O1 U1 O4 90.30(14) . . ?
O3 U1 O4 104.86(12) . . ?
O3 U1 O4 68.12(12) 2_665 . ?
O5 U1 O4 52.45(12) . . ?
O2 U1 N1 89.61(15) . . ?
O1 U1 N1 89.21(14) . . ?
O3 U1 N1 70.77(12) . . ?
O3 U1 N1 107.51(13) 2_665 . ?
O5 U1 N1 131.89(12) . . ?
O4 U1 N1 175.58(13) . . ?
O2 U1 N2 89.16(16) . . ?
O1 U1 N2 86.42(15) . . ?
O3 U1 N2 133.13(13) . . ?
O3 U1 N2 169.85(12) 2_665 . ?
O5 U1 N2 69.51(12) . . ?
O4 U1 N2 121.96(12) . . ?
N1 U1 N2 62.39(13) . . ?
O2 U1 C11 92.12(16) . . ?
O1 U1 C11 87.35(16) . . ?
O3 U1 C11 130.99(13) . . ?
O3 U1 C11 94.30(14) 2_665 . ?
O5 U1 C11 26.26(13) . . ?
O4 U1 C11 26.24(13) . . ?
N1 U1 C11 158.04(14) . . ?
N2 U1 C11 95.74(14) . . ?
O3 O3 U1 71.5(3) 2_665 . ?
O3 O3 U1 71.8(3) 2_665 2_665 ?
U1 O3 U1 143.25(16) . 2_665 ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.169

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1578575'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H24 I2 N4 O10 U2'
_chemical_formula_sum            'C34 H24 I2 N4 O10 U2'
_exptl_crystal_recrystallization_method 'Slow Evaporation/Photolytic'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1378.43

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.8501(8)
_cell_length_b                   12.5730(10)
_cell_length_c                   14.8854(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.432(4)
_cell_angle_gamma                90
_cell_volume                     1813.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      26.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.525
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    10.686
_shelx_estimated_absorpt_T_min   0.125
_shelx_estimated_absorpt_T_max   0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5026
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33526
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3728
_reflns_number_gt                3320
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR 92 (Guagliardi, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_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)+(0.0564P)²+25.4557P] 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         3728
_refine_ls_number_parameters     245
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_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
C1 C -0.0600(9) 0.4578(7) 0.3418(5) 0.0298(17) Uani 1 1 d . . . . .
H1 H -0.0682 0.5136 0.3815 0.036 Uiso 1 1 calc R U . . .
C2 C -0.1803(9) 0.4129(7) 0.2930(6) 0.0331(18) Uani 1 1 d . . . . .
H2 H -0.2662 0.4409 0.2974 0.040 Uiso 1 1 calc R U . . .
C3 C -0.1701(9) 0.3267(7) 0.2383(6) 0.0358(19) Uani 1 1 d . . . . .
H3 H -0.2488 0.2945 0.2056 0.043 Uiso 1 1 calc R U . . .
C4 C -0.0403(9) 0.2886(6) 0.2328(5) 0.0295(17) Uani 1 1 d . . . . .
H4 H -0.0308 0.2291 0.1973 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0764(8) 0.3394(6) 0.2805(5) 0.0234(15) Uani 1 1 d . . . . .
C6 C 0.2171(8) 0.3012(6) 0.2744(5) 0.0239(15) Uani 1 1 d . . . . .
C7 C 0.2400(10) 0.2225(7) 0.2138(6) 0.0346(19) Uani 1 1 d . . . . .
H7 H 0.1678 0.1908 0.1738 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3813(8) 0.1925(6) 0.2159(5) 0.0246(15) Uani 1 1 d . U . . .
H8 H 0.4009 0.1385 0.1775 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4766(10) 0.2360(8) 0.2670(7) 0.045(2) Uani 1 1 d . . . . .
H9 H 0.5671 0.2155 0.2663 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4503(10) 0.3160(9) 0.3263(7) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.5244 0.3476 0.3646 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1554(10) 0.6926(6) 0.4970(5) 0.0295(17) Uani 1 1 d . . . . .
C12 C 0.0853(10) 0.7845(6) 0.5327(5) 0.0323(19) Uani 1 1 d . . . . .
C13 C 0.1670(13) 0.8611(8) 0.5860(6) 0.046(2) Uani 1 1 d . . . . .
H13 H 0.2627 0.8549 0.5973 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1042(15) 0.9458(8) 0.6218(7) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.1575 0.9962 0.6579 0.066 Uiso 1 1 calc R U . . .
C15 C -0.0408(16) 0.9553(8) 0.6032(7) 0.058(3) Uani 1 1 d . . . . .
H15 H -0.0833 1.0128 0.6259 0.070 Uiso 1 1 calc R U . . .
C16 C -0.1200(13) 0.8785(8) 0.5508(7) 0.051(3) Uani 1 1 d . . . . .
C17 C -0.0573(12) 0.7927(7) 0.5161(6) 0.045(2) Uani 1 1 d . . . . .
H17 H -0.1109 0.7409 0.4818 0.054 Uiso 1 1 calc R U . . .
N1 N 0.0666(7) 0.4249(5) 0.3345(4) 0.0240(13) Uani 1 1 d . . . . .
N2 N 0.3221(7) 0.3494(6) 0.3303(5) 0.0316(15) Uani 1 1 d . . . . .
O1 O 0.3202(12) 0.5870(7) 0.3409(7) 0.098(4) Uani 1 1 d . . . . .
O2 O 0.2419(9) 0.4356(5) 0.5215(4) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.2821(7) 0.6774(6) 0.5236(5) 0.0480(18) Uani 1 1 d . . . . .
O5 O 0.0868(6) 0.6286(4) 0.4401(4) 0.0313(13) Uani 1 1 d . . . . .
I1 I -0.33402(10) 0.89548(7) 0.52178(6) 0.0709(3) Uani 1 1 d . . . . .
U1 U 0.28765(3) 0.51181(3) 0.43370(2) 0.03438(13) Uani 1 1 d . . . . .
O3A O 0.4982(12) 0.4192(12) 0.5047(9) 0.035(5) Uani 0.46(2) 1 d . . P A 1
O3B O 0.5166(14) 0.4837(10) 0.4436(10) 0.044(5) Uani 0.54(2) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.337(11) . ?
C1 C2 1.393(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(11) . ?
C4 H4 0.9300 . ?
C5 N1 1.356(9) . ?
C5 C6 1.485(11) . ?
C6 N2 1.348(10) . ?
C6 C7 1.386(11) . ?
C7 C8 1.437(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.225(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(12) . ?
C9 H9 0.9300 . ?
C10 N2 1.341(12) . ?
C10 H10 0.9300 . ?
C11 O4 1.253(11) . ?
C11 O5 1.270(10) . ?
C11 C12 1.493(11) . ?
C11 U1 2.862(8) . ?
C12 C17 1.385(15) . ?
C12 C13 1.406(13) . ?
C13 C14 1.385(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.410(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(13) . ?
C16 I1 2.085(13) . ?
C17 H17 0.9300 . ?
N1 U1 2.636(6) . ?
N2 U1 2.616(6) . ?
O1 U1 1.750(9) . ?
O2 U1 1.744(7) . ?
O4 U1 2.481(6) . ?
O5 U1 2.479(6) . ?
U1 O3B 2.261(13) . ?
U1 O3A 2.311(12) 3_666 ?
U1 O3B 2.404(13) 3_666 ?
U1 O3A 2.445(13) . ?
O3A U1 2.311(12) 3_666 ?
O3B O3B 1.81(3) 3_666 ?
O3B U1 2.404(13) 3_666 ?

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
N1 C1 C2 123.4(8) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.0(8) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 119.8(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.8(7) . . ?
N1 C5 C6 117.4(7) . . ?
C4 C5 C6 120.9(7) . . ?
N2 C6 C7 121.7(8) . . ?
N2 C6 C5 116.0(6) . . ?
C7 C6 C5 122.3(7) . . ?
C6 C7 C8 116.4(8) . . ?
C6 C7 H7 121.8 . . ?
C8 C7 H7 121.8 . . ?
C9 C8 C7 121.8(7) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 120.4(9) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 122.6(9) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
O4 C11 O5 119.6(7) . . ?
O4 C11 C12 120.2(8) . . ?
O5 C11 C12 120.2(8) . . ?
O4 C11 U1 59.8(4) . . ?
O5 C11 U1 59.8(4) . . ?
C12 C11 U1 178.0(5) . . ?
C17 C12 C13 120.5(9) . . ?
C17 C12 C11 121.0(8) . . ?
C13 C12 C11 118.5(9) . . ?
C14 C13 C12 119.6(11) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.8(10) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.8(10) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.4(12) . . ?
C15 C16 I1 119.3(8) . . ?
C17 C16 I1 120.2(9) . . ?
C12 C17 C16 119.8(10) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C1 N1 C5 117.4(7) . . ?
C1 N1 U1 121.0(5) . . ?
C5 N1 U1 121.4(5) . . ?
C10 N2 C6 117.1(7) . . ?
C10 N2 U1 119.6(5) . . ?
C6 N2 U1 123.1(5) . . ?
C11 O4 U1 94.3(5) . . ?
C11 O5 U1 93.9(5) . . ?
O2 U1 O1 175.5(5) . . ?
O2 U1 O3B 104.8(5) . . ?
O1 U1 O3B 79.2(6) . . ?
O2 U1 O3A 104.5(5) . 3_666 ?
O1 U1 O3A 80.0(6) . 3_666 ?
O2 U1 O3B 74.0(5) . 3_666 ?
O1 U1 O3B 110.5(5) . 3_666 ?
O3B U1 O3B 45.6(6) . 3_666 ?
O2 U1 O3A 74.2(4) . . ?
O1 U1 O3A 109.6(6) . . ?
O3A U1 O3A 50.6(7) 3_666 . ?
O2 U1 O5 88.9(3) . . ?
O1 U1 O5 88.4(4) . . ?
O3B U1 O5 152.0(3) . . ?
O3A U1 O5 116.1(3) 3_666 . ?
O3B U1 O5 119.5(3) 3_666 . ?
O3A U1 O5 152.3(3) . . ?
O2 U1 O4 91.3(3) . . ?
O1 U1 O4 89.9(3) . . ?
O3B U1 O4 102.4(3) . . ?
O3A U1 O4 65.1(3) 3_666 . ?
O3B U1 O4 70.4(3) 3_666 . ?
O3A U1 O4 105.4(3) . . ?
O5 U1 O4 52.2(2) . . ?
O2 U1 N2 95.2(3) . . ?
O1 U1 N2 84.0(3) . . ?
O3B U1 N2 71.5(3) . . ?
O3A U1 N2 108.6(3) 3_666 . ?
O3B U1 N2 107.0(3) 3_666 . ?
O3A U1 N2 72.1(3) . . ?
O5 U1 N2 132.4(2) . . ?
O4 U1 N2 172.0(2) . . ?
O2 U1 N1 83.9(3) . . ?
O1 U1 N1 91.9(4) . . ?
O3B U1 N1 133.2(3) . . ?
O3A U1 N1 168.4(4) 3_666 . ?
O3B U1 N1 154.5(4) 3_666 . ?
O3A U1 N1 126.5(3) . . ?
O5 U1 N1 71.52(19) . . ?
O4 U1 N1 123.6(2) . . ?
N2 U1 N1 61.9(2) . . ?
O2 U1 C11 89.7(2) . . ?
O1 U1 C11 89.4(3) . . ?
O3B U1 C11 127.6(3) . . ?
O3A U1 C11 90.5(4) 3_666 . ?
O3B U1 C11 94.7(3) 3_666 . ?
O3A U1 C11 129.5(3) . . ?
O5 U1 C11 26.3(2) . . ?
O4 U1 C11 25.9(2) . . ?
N2 U1 C11 158.2(2) . . ?
N1 U1 C11 97.7(2) . . ?
U1 O3A U1 129.4(7) 3_666 . ?
O3B O3B U1 71.4(8) 3_666 . ?
O3B O3B U1 63.0(8) 3_666 3_666 ?
U1 O3B U1 134.4(6) . 3_666 ?

_refine_diff_density_max         2.568
_refine_diff_density_min         -2.913
_refine_diff_density_rms         0.220

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1578580'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Br6 N4 O10 U2'
_exptl_crystal_recrystallization_method 'Methanol:Acetone - Photolytic'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1628.11

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'
Br Br -0.2901 2.4595 '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                   10.732(3)
_cell_length_b                   10.901(3)
_cell_length_c                   11.200(3)
_cell_angle_alpha                66.590(4)
_cell_angle_beta                 89.273(5)
_cell_angle_gamma                61.239(4)
_cell_volume                     1027.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2795
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.48
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.631
_exptl_crystal_F_000             742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    13.762
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13994
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         27.978
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4943
_reflns_number_gt                3872
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_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)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4943
_refine_ls_number_parameters     272
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
C1 C 0.7301(8) 0.4127(9) 0.4878(8) 0.0242(17) Uani 1 1 d . . . . .
H1 H 0.6612 0.4064 0.5371 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8160(8) 0.2899(8) 0.4574(8) 0.0239(16) Uani 1 1 d . . . . .
H2 H 0.8049 0.2039 0.4851 0.029 Uiso 1 1 calc R U . . .
C3 C 0.9186(8) 0.2996(9) 0.3846(8) 0.0247(17) Uani 1 1 d . . . . .
C4 C 0.9316(8) 0.4292(8) 0.3429(7) 0.0214(16) Uani 1 1 d . . . . .
H4 H 0.9983 0.4384 0.2917 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8415(7) 0.5469(8) 0.3796(7) 0.0177(15) Uani 1 1 d . . . . .
C6 C 0.8514(7) 0.6893(8) 0.3364(7) 0.0184(15) Uani 1 1 d . . . . .
C7 C 0.9661(8) 0.6941(8) 0.2850(7) 0.0221(16) Uani 1 1 d . . . . .
H7 H 1.0433 0.6060 0.2823 0.027 Uiso 1 1 calc R U . . .
C8 C 0.9645(9) 0.8346(10) 0.2365(8) 0.0290(18) Uani 1 1 d . . . . .
C9 C 0.8481(9) 0.9637(10) 0.2368(8) 0.0313(19) Uani 1 1 d . . . . .
H9 H 0.8429 1.0595 0.2008 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7382(9) 0.9476(9) 0.2923(8) 0.0329(19) Uani 1 1 d . . . . .
H10 H 0.6591 1.0350 0.2941 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4871(8) 0.5886(8) 0.7215(8) 0.0243(16) Uani 1 1 d . . . . .
C12 C 0.4433(8) 0.4904(9) 0.8263(7) 0.0240(16) Uani 1 1 d . . . . .
C13 C 0.4923(11) 0.3378(11) 0.8432(10) 0.046(2) Uani 1 1 d . . . . .
H13 H 0.5519 0.3000 0.7900 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4515(12) 0.2424(12) 0.9397(10) 0.052(3) Uani 1 1 d . . . . .
H14 H 0.4851 0.1414 0.9513 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3612(12) 0.2993(13) 1.0175(9) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.3111(11) 0.4516(12) 0.9985(10) 0.050(3) Uani 1 1 d . . . . .
H16 H 0.2487 0.4912 1.0494 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3541(9) 0.5452(10) 0.9035(8) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.3215 0.6456 0.8930 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3226(15) 0.1963(15) 1.1204(11) 0.074(4) Uani 1 1 d . . . . .
H18A H 0.3588 0.0947 1.1322 0.088 Uiso 1 1 calc R U . A 1
H18B H 0.2620 0.2328 1.1736 0.088 Uiso 1 1 calc R U . A 1
N1 N 0.7405(6) 0.5400(7) 0.4503(6) 0.0184(12) Uani 1 1 d . . . . .
N2 N 0.7388(6) 0.8137(7) 0.3436(6) 0.0225(14) Uani 1 1 d . . . . .
O1 O 0.7356(6) 0.6824(7) 0.6405(5) 0.0305(13) Uani 1 1 d . . . . .
O2 O 0.4307(6) 0.8318(6) 0.3955(5) 0.0325(13) Uani 1 1 d . . . . .
O3 O 0.4588(7) 0.9878(7) 0.5511(7) 0.0472(18) Uani 1 1 d . . . . .
O4 O 0.4428(5) 0.7280(6) 0.6990(5) 0.0253(12) Uani 1 1 d . . . . .
O5 O 0.5665(6) 0.5329(6) 0.6503(5) 0.0293(12) Uani 1 1 d . . . . .
Br1 Br 1.04221(10) 0.13994(11) 0.33864(11) 0.0448(3) Uani 1 1 d . . . . .
Br2 Br 1.12250(9) 0.84504(10) 0.16800(9) 0.0413(2) Uani 1 1 d . . . . .
Br3A Br 0.1973(2) 0.1593(2) 1.03606(14) 0.0555(7) Uani 0.704(4) 1 d . U P B 1
Br3B Br 0.0552(11) 0.3431(15) 1.0215(8) 0.195(6) Uani 0.296(4) 1 d . U P B 2
U1 U 0.57878(3) 0.76468(3) 0.51936(3) 0.01909(9) 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
C1 N1 1.341(9) . ?
C1 C2 1.387(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(10) . ?
C3 Br1 1.878(7) . ?
C4 C5 1.402(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.348(9) . ?
C5 C6 1.488(9) . ?
C6 N2 1.347(9) . ?
C6 C7 1.368(10) . ?
C7 C8 1.399(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.361(11) . ?
C8 Br2 1.886(8) . ?
C9 C10 1.379(11) . ?
C9 H9 0.9300 . ?
C10 N2 1.336(9) . ?
C10 H10 0.9300 . ?
C11 O5 1.265(9) . ?
C11 O4 1.266(8) . ?
C11 C12 1.489(10) . ?
C11 U1 2.844(7) . ?
C12 C17 1.364(11) . ?
C12 C13 1.411(11) . ?
C13 C14 1.405(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.398(14) . ?
C15 C18 1.473(13) . ?
C16 C17 1.401(12) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 Br3A 1.929(11) . ?
C18 H18A 0.9300 . ?
C18 H18B 0.9300 . ?
N1 U1 2.644(6) . ?
N2 U1 2.659(6) . ?
O1 U1 1.765(5) . ?
O2 U1 1.766(6) . ?
O3 O3 1.458(11) 2_676 ?
O3 U1 2.310(5) 2_676 ?
O3 U1 2.316(5) . ?
O4 U1 2.487(5) . ?
O5 U1 2.434(5) . ?
U1 O3 2.310(5) 2_676 ?

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
N1 C1 C2 123.9(7) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 117.8(7) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 Br1 118.2(6) . . ?
C2 C3 Br1 121.7(6) . . ?
C3 C4 C5 118.3(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.6(6) . . ?
N1 C5 C6 117.3(6) . . ?
C4 C5 C6 120.1(6) . . ?
N2 C6 C7 122.5(6) . . ?
N2 C6 C5 116.7(6) . . ?
C7 C6 C5 120.7(6) . . ?
C6 C7 C8 118.3(7) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 120.0(7) . . ?
C9 C8 Br2 120.4(6) . . ?
C7 C8 Br2 119.7(6) . . ?
C8 C9 C10 117.7(7) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 123.8(8) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
O5 C11 O4 119.3(7) . . ?
O5 C11 C12 119.1(7) . . ?
O4 C11 C12 121.6(7) . . ?
O5 C11 U1 58.5(4) . . ?
O4 C11 U1 60.9(4) . . ?
C12 C11 U1 177.5(5) . . ?
C17 C12 C13 119.2(8) . . ?
C17 C12 C11 121.9(7) . . ?
C13 C12 C11 118.8(7) . . ?
C14 C13 C12 120.5(9) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.7(9) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.5(9) . . ?
C14 C15 C18 118.9(10) . . ?
C16 C15 C18 121.6(10) . . ?
C15 C16 C17 120.5(9) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.6(8) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C15 C18 Br3A 109.6(7) . . ?
C15 C18 H18A 120.0 . . ?
Br3A C18 H18A 62.5 . . ?
C15 C18 H18B 120.0 . . ?
Br3A C18 H18B 97.3 . . ?
H18A C18 H18B 120.0 . . ?
C1 N1 C5 117.3(6) . . ?
C1 N1 U1 122.1(5) . . ?
C5 N1 U1 120.6(4) . . ?
C10 N2 C6 117.6(6) . . ?
C10 N2 U1 121.0(5) . . ?
C6 N2 U1 118.5(4) . . ?
O3 O3 U1 71.8(4) 2_676 2_676 ?
O3 O3 U1 71.4(4) 2_676 . ?
U1 O3 U1 143.3(3) 2_676 . ?
C11 O4 U1 92.7(4) . . ?
C11 O5 U1 95.3(4) . . ?
O1 U1 O2 174.8(2) . . ?
O1 U1 O3 91.4(3) . 2_676 ?
O2 U1 O3 92.7(3) . 2_676 ?
O1 U1 O3 92.4(3) . . ?
O2 U1 O3 92.8(3) . . ?
O3 U1 O3 36.7(3) 2_676 . ?
O1 U1 O5 87.5(2) . . ?
O2 U1 O5 89.9(2) . . ?
O3 U1 O5 158.90(19) 2_676 . ?
O3 U1 O5 122.23(18) . . ?
O1 U1 O4 89.7(2) . . ?
O2 U1 O4 92.4(2) . . ?
O3 U1 O4 106.28(18) 2_676 . ?
O3 U1 O4 69.57(18) . . ?
O5 U1 O4 52.66(17) . . ?
O1 U1 N1 86.3(2) . . ?
O2 U1 N1 88.6(2) . . ?
O3 U1 N1 131.47(19) 2_676 . ?
O3 U1 N1 168.16(18) . . ?
O5 U1 N1 69.50(17) . . ?
O4 U1 N1 122.15(17) . . ?
O1 U1 N2 85.0(2) . . ?
O2 U1 N2 93.3(2) . . ?
O3 U1 N2 69.56(18) 2_676 . ?
O3 U1 N2 106.23(18) . . ?
O5 U1 N2 131.20(17) . . ?
O4 U1 N2 173.14(17) . . ?
N1 U1 N2 61.94(18) . . ?
O1 U1 C11 87.7(2) . . ?
O2 U1 C11 91.9(2) . . ?
O3 U1 C11 132.6(2) 2_676 . ?
O3 U1 C11 96.0(2) . . ?
O5 U1 C11 26.29(19) . . ?
O4 U1 C11 26.39(18) . . ?
N1 U1 C11 95.8(2) . . ?
N2 U1 C11 156.9(2) . . ?

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
N1 C1 C2 C3 0.3(11) . . . . ?
C1 C2 C3 C4 -1.0(11) . . . . ?
C1 C2 C3 Br1 179.5(6) . . . . ?
C2 C3 C4 C5 1.8(11) . . . . ?
Br1 C3 C4 C5 -178.7(5) . . . . ?
C3 C4 C5 N1 -2.0(11) . . . . ?
C3 C4 C5 C6 -179.8(6) . . . . ?
N1 C5 C6 N2 -15.0(9) . . . . ?
C4 C5 C6 N2 162.9(7) . . . . ?
N1 C5 C6 C7 168.6(7) . . . . ?
C4 C5 C6 C7 -13.5(10) . . . . ?
N2 C6 C7 C8 -0.9(11) . . . . ?
C5 C6 C7 C8 175.2(7) . . . . ?
C6 C7 C8 C9 -2.4(11) . . . . ?
C6 C7 C8 Br2 178.8(6) . . . . ?
C7 C8 C9 C10 3.3(12) . . . . ?
Br2 C8 C9 C10 -177.9(6) . . . . ?
C8 C9 C10 N2 -1.0(13) . . . . ?
O5 C11 C12 C17 -177.9(7) . . . . ?
O4 C11 C12 C17 -0.3(12) . . . . ?
O5 C11 C12 C13 0.2(11) . . . . ?
O4 C11 C12 C13 177.8(8) . . . . ?
C17 C12 C13 C14 -0.9(13) . . . . ?
C11 C12 C13 C14 -179.1(8) . . . . ?
C12 C13 C14 C15 0.8(15) . . . . ?
C13 C14 C15 C16 0.3(16) . . . . ?
C13 C14 C15 C18 -178.5(10) . . . . ?
C14 C15 C16 C17 -1.3(16) . . . . ?
C18 C15 C16 C17 177.5(10) . . . . ?
C13 C12 C17 C16 -0.1(13) . . . . ?
C11 C12 C17 C16 178.0(8) . . . . ?
C15 C16 C17 C12 1.3(15) . . . . ?
C14 C15 C18 Br3A -68.9(13) . . . . ?
C16 C15 C18 Br3A 112.3(10) . . . . ?
C2 C1 N1 C5 -0.4(10) . . . . ?
C2 C1 N1 U1 -177.9(6) . . . . ?
C4 C5 N1 C1 1.3(10) . . . . ?
C6 C5 N1 C1 179.1(6) . . . . ?
C4 C5 N1 U1 178.8(5) . . . . ?
C6 C5 N1 U1 -3.4(8) . . . . ?
C9 C10 N2 C6 -2.2(12) . . . . ?
C9 C10 N2 U1 158.3(7) . . . . ?
C7 C6 N2 C10 3.2(11) . . . . ?
C5 C6 N2 C10 -173.1(7) . . . . ?
C7 C6 N2 U1 -157.8(6) . . . . ?
C5 C6 N2 U1 25.9(8) . . . . ?
O5 C11 O4 U1 -2.7(7) . . . . ?
C12 C11 O4 U1 179.8(6) . . . . ?
O4 C11 O5 U1 2.7(7) . . . . ?
C12 C11 O5 U1 -179.7(6) . . . . ?

_refine_diff_density_max         1.688
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.231

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1578577'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 N4 O10 U2'
_exptl_crystal_recrystallization_method 'Methanol:Acetone - Photolytic'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1154.70

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'

_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                   10.209(4)
_cell_length_b                   10.899(5)
_cell_length_c                   16.989(5)
_cell_angle_alpha                107.023(3)
_cell_angle_beta                 101.547(5)
_cell_angle_gamma                97.572(4)
_cell_volume                     1734.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5564
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.43
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   5.147
_exptl_transmission_factor_max   50.870
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    9.393
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4961
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25704
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9580
_reflns_number_gt                6513
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_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)+(0.0389P)²+5.7437P] 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         9580
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
C1 C 0.6045(9) 0.4820(9) 0.3541(6) 0.052(2) Uani 1 1 d . . . . .
H1 H 0.5149 0.4764 0.3591 0.062 Uiso 1 1 calc R U . . .
C2 C 0.7078(10) 0.5187(9) 0.4284(6) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.6875 0.5357 0.4811 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8377(10) 0.5290(9) 0.4225(7) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.9088 0.5516 0.4711 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8654(9) 0.5053(8) 0.3422(7) 0.052(3) Uani 1 1 d . . . . .
H4 H 0.9551 0.5141 0.3375 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7570(7) 0.4683(7) 0.2692(6) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.7791(8) 0.4481(7) 0.1850(6) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.9104(9) 0.4583(9) 0.1714(7) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.9859 0.4744 0.2167 0.064 Uiso 1 1 calc R U . . .
C8 C 0.9282(9) 0.4444(9) 0.0912(8) 0.060(3) Uani 1 1 d . . . . .
H8 H 1.0152 0.4507 0.0820 0.072 Uiso 1 1 calc R U . . .
C9 C 0.8172(9) 0.4214(8) 0.0258(7) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.8268 0.4143 -0.0286 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6874(8) 0.4086(7) 0.0422(6) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.6112 0.3920 -0.0027 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2772(8) 0.2743(7) -0.0360(5) 0.0338(17) Uani 1 1 d . . . . .
C12 C 0.2112(8) 0.2345(7) -0.1284(5) 0.0316(17) Uani 1 1 d . . . . .
C13 C 0.2896(9) 0.2491(8) -0.1848(5) 0.0405(19) Uani 1 1 d . . . . .
H13 H 0.3833 0.2809 -0.1647 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2289(10) 0.2167(8) -0.2699(6) 0.049(2) Uani 1 1 d . . . . .
H14 H 0.2825 0.2270 -0.3067 0.059 Uiso 1 1 calc R U . . .
C15 C 0.0882(10) 0.1685(8) -0.3025(6) 0.045(2) Uani 1 1 d . . . . .
C16 C 0.0203(11) 0.1376(10) -0.3942(6) 0.066(3) Uani 1 1 d . . . . .
H16A H 0.0874 0.1550 -0.4240 0.098 Uiso 1 1 calc R U . . .
H16B H -0.0241 0.0469 -0.4180 0.098 Uiso 1 1 calc R U . . .
H16C H -0.0462 0.1912 -0.3998 0.098 Uiso 1 1 calc R U . . .
C17 C 0.0126(9) 0.1515(8) -0.2459(6) 0.047(2) Uani 1 1 d . . . . .
H17 H -0.0802 0.1151 -0.2666 0.057 Uiso 1 1 calc R U . . .
C18 C 0.0715(9) 0.1873(8) -0.1587(5) 0.0404(19) Uani 1 1 d . . . . .
H18 H 0.0177 0.1797 -0.1216 0.048 Uiso 1 1 calc R U . . .
C19 C -0.0296(9) 0.1403(8) 0.0801(5) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.0572 0.1616 0.0725 0.053 Uiso 1 1 calc R U . . .
C20 C -0.1379(9) 0.0926(8) 0.0099(5) 0.044(2) Uani 1 1 d . . . . .
H20 H -0.1239 0.0845 -0.0437 0.053 Uiso 1 1 calc R U . . .
C21 C -0.2645(8) 0.0574(8) 0.0182(5) 0.040(2) Uani 1 1 d . . . . .
H21 H -0.3384 0.0232 -0.0293 0.048 Uiso 1 1 calc R U . . .
C22 C -0.2821(8) 0.0734(7) 0.0990(6) 0.039(2) Uani 1 1 d . . . . .
H22 H -0.3687 0.0502 0.1064 0.047 Uiso 1 1 calc R U . . .
C23 C -0.1698(8) 0.1243(7) 0.1694(5) 0.0347(18) Uani 1 1 d . . . . .
C24 C -0.1815(7) 0.1430(7) 0.2577(5) 0.0311(17) Uani 1 1 d . . . . .
C25 C -0.3055(8) 0.1519(8) 0.2790(6) 0.042(2) Uani 1 1 d . . . . .
H25 H -0.3843 0.1434 0.2377 0.050 Uiso 1 1 calc R U . . .
C26 C -0.3092(9) 0.1735(10) 0.3620(6) 0.051(2) Uani 1 1 d . . . . .
H26 H -0.3910 0.1803 0.3776 0.061 Uiso 1 1 calc R U . . .
C27 C -0.1927(9) 0.1851(10) 0.4220(6) 0.050(2) Uani 1 1 d . . . . .
H27 H -0.1944 0.1982 0.4784 0.060 Uiso 1 1 calc R U . . .
C28 C -0.0716(9) 0.1768(8) 0.3971(5) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.0074 0.1843 0.4379 0.052 Uiso 1 1 calc R U . . .
C29 C 0.3421(10) 0.2069(11) 0.4348(6) 0.051(2) Uani 1 1 d . . . . .
C30 C 0.4404(7) 0.2059(8) 0.5159(4) 0.057(3) Uani 1 1 d G . . . .
C31 C 0.3976(7) 0.1139(7) 0.5522(5) 0.094(4) Uani 1 1 d G . . . .
H31 H 0.3160 0.0533 0.5254 0.113 Uiso 1 1 calc R U . . .
C32 C 0.4768(10) 0.1125(8) 0.6286(6) 0.121(6) Uani 1 1 d G . . . .
H32 H 0.4482 0.0509 0.6529 0.145 Uiso 1 1 calc R U . . .
C33 C 0.5988(9) 0.2031(9) 0.6686(4) 0.087(4) Uani 1 1 d G . . . .
C34 C 0.6717(14) 0.1979(14) 0.7561(9) 0.115(6) Uani 1 1 d . . . . .
H34A H 0.6231 0.1259 0.7673 0.172 Uiso 1 1 calc R U . . .
H34B H 0.7633 0.1863 0.7559 0.172 Uiso 1 1 calc R U . . .
H34C H 0.6742 0.2784 0.7995 0.172 Uiso 1 1 calc R U . . .
C35 C 0.6416(7) 0.2951(8) 0.6323(5) 0.089(4) Uani 1 1 d G . . . .
H35 H 0.7232 0.3557 0.6591 0.106 Uiso 1 1 calc R U . . .
C36 C 0.5624(8) 0.2965(8) 0.5559(5) 0.085(4) Uani 1 1 d G . . . .
H36 H 0.5910 0.3581 0.5316 0.102 Uiso 1 1 calc R U . . .
N1 N 0.6246(6) 0.4544(6) 0.2764(4) 0.0364(15) Uani 1 1 d . . . . .
N2 N 0.6682(6) 0.4192(6) 0.1192(4) 0.0337(15) Uani 1 1 d . . . . .
N3 N -0.0433(6) 0.1579(6) 0.1604(4) 0.0324(14) Uani 1 1 d . . . . .
N4 N -0.0635(6) 0.1586(6) 0.3166(4) 0.0353(15) Uani 1 1 d . . . . .
O1 O 0.4422(5) 0.2037(5) 0.1338(3) 0.0333(12) Uani 1 1 d . . . . .
O2 O 0.4031(5) 0.5261(5) 0.1457(4) 0.0388(13) Uani 1 1 d . . . . .
O3 O 0.4086(5) 0.3069(6) -0.0109(3) 0.0416(14) Uani 1 1 d . . . . .
O4 O 0.2090(5) 0.2787(5) 0.0184(3) 0.0336(12) Uani 1 1 d . . . . .
O5 O 0.2176(5) 0.3408(5) 0.1892(3) 0.0322(12) Uani 1 1 d . . . . .
O6 O 0.3383(5) 0.3793(5) 0.2610(3) 0.0372(13) Uani 1 1 d . . . . .
O7 O 0.2166(6) 0.0905(5) 0.2258(3) 0.0391(13) Uani 1 1 d . . . . .
O8 O 0.1353(5) 0.3830(5) 0.3503(3) 0.0347(12) Uani 1 1 d . . . . .
O9 O 0.3913(5) 0.2783(6) 0.3966(4) 0.0464(15) Uani 1 1 d . . . . .
O10 O 0.2195(7) 0.1492(6) 0.4072(4) 0.0494(16) Uani 1 1 d . . . . .
U1 U 0.41722(3) 0.36416(3) 0.14001(2) 0.02743(8) Uani 1 1 d . . . . .
U2 U 0.17628(3) 0.23640(3) 0.28718(2) 0.03090(9) 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
C1 N1 1.330(11) . ?
C1 C2 1.387(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(11) . ?
C4 H4 0.9300 . ?
C5 N1 1.374(10) . ?
C5 C6 1.451(12) . ?
C6 N2 1.350(10) . ?
C6 C7 1.401(12) . ?
C7 C8 1.378(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.356(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(11) . ?
C9 H9 0.9300 . ?
C10 N2 1.335(11) . ?
C10 H10 0.9300 . ?
C11 O4 1.259(9) . ?
C11 O3 1.291(9) . ?
C11 C12 1.485(11) . ?
C11 U1 2.855(8) . ?
C12 C18 1.386(11) . ?
C12 C13 1.395(11) . ?
C13 C14 1.373(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(12) . ?
C14 H14 0.9300 . ?
C15 C17 1.385(12) . ?
C15 C16 1.491(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.396(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N3 1.359(10) . ?
C19 C20 1.368(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.346(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(11) . ?
C22 H22 0.9300 . ?
C23 N3 1.347(10) . ?
C23 C24 1.484(11) . ?
C24 N4 1.358(9) . ?
C24 C25 1.393(10) . ?
C25 C26 1.368(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(12) . ?
C27 H27 0.9300 . ?
C28 N4 1.344(10) . ?
C28 H28 0.9300 . ?
C29 O10 1.252(11) . ?
C29 O9 1.265(11) . ?
C29 C30 1.537(10) . ?
C29 U2 2.859(9) . ?
C30 C31 1.3900 . ?
C30 C36 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C35 1.3900 . ?
C33 C34 1.544(14) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N1 U1 2.640(6) . ?
N2 U1 2.671(6) . ?
N3 U2 2.623(6) . ?
N4 U2 2.674(6) . ?
O1 U1 1.776(5) . ?
O2 U1 1.766(5) . ?
O3 U1 2.435(5) . ?
O4 U1 2.499(5) . ?
O5 O6 1.464(7) . ?
O5 U2 2.346(5) . ?
O5 U1 2.363(5) . ?
O6 U2 2.320(5) . ?
O6 U1 2.324(5) . ?
O7 U2 1.777(5) . ?
O8 U2 1.797(5) . ?
O9 U2 2.467(5) . ?
O10 U2 2.478(6) . ?

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
N1 C1 C2 124.6(9) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C3 C2 C1 118.4(10) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.5(9) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.6(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 120.0(9) . . ?
N1 C5 C6 117.8(7) . . ?
C4 C5 C6 122.2(8) . . ?
N2 C6 C7 120.5(9) . . ?
N2 C6 C5 117.8(7) . . ?
C7 C6 C5 121.7(8) . . ?
C8 C7 C6 120.2(9) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 119.2(9) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.4(10) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 123.1(8) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
O4 C11 O3 119.1(7) . . ?
O4 C11 C12 122.1(7) . . ?
O3 C11 C12 118.8(7) . . ?
O4 C11 U1 60.9(4) . . ?
O3 C11 U1 58.2(4) . . ?
C12 C11 U1 176.1(5) . . ?
C18 C12 C13 119.7(7) . . ?
C18 C12 C11 120.5(7) . . ?
C13 C12 C11 119.8(7) . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 121.4(9) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C17 C15 C14 117.5(8) . . ?
C17 C15 C16 120.5(9) . . ?
C14 C15 C16 122.0(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C18 122.0(8) . . ?
C15 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C12 C18 C17 119.1(8) . . ?
C12 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N3 C19 C20 122.9(8) . . ?
N3 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C21 C20 C19 120.2(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 118.4(8) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C21 C22 C23 119.9(8) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
N3 C23 C22 121.2(8) . . ?
N3 C23 C24 116.2(7) . . ?
C22 C23 C24 122.6(7) . . ?
N4 C24 C25 122.4(7) . . ?
N4 C24 C23 116.2(7) . . ?
C25 C24 C23 121.3(7) . . ?
C26 C25 C24 118.8(8) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C25 120.0(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 118.7(8) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
N4 C28 C27 123.0(8) . . ?
N4 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
O10 C29 O9 119.2(8) . . ?
O10 C29 C30 125.6(9) . . ?
O9 C29 C30 115.1(9) . . ?
O10 C29 U2 59.8(4) . . ?
O9 C29 U2 59.4(4) . . ?
C30 C29 U2 173.8(7) . . ?
C31 C30 C36 120.0 . . ?
C31 C30 C29 116.7(7) . . ?
C36 C30 C29 123.2(7) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C35 C33 C32 120.0 . . ?
C35 C33 C34 124.9(8) . . ?
C32 C33 C34 114.9(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 C36 120.0 . . ?
C33 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C30 120.0 . . ?
C35 C36 H36 120.0 . . ?
C30 C36 H36 120.0 . . ?
C1 N1 C5 117.8(7) . . ?
C1 N1 U1 121.1(5) . . ?
C5 N1 U1 121.0(5) . . ?
C10 N2 C6 118.4(7) . . ?
C10 N2 U1 120.7(5) . . ?
C6 N2 U1 120.7(6) . . ?
C23 N3 C19 117.3(7) . . ?
C23 N3 U2 123.4(5) . . ?
C19 N3 U2 119.1(5) . . ?
C28 N4 C24 117.2(7) . . ?
C28 N4 U2 119.3(5) . . ?
C24 N4 U2 119.9(5) . . ?
C11 O3 U1 95.1(5) . . ?
C11 O4 U1 92.9(4) . . ?
O6 O5 U2 70.7(3) . . ?
O6 O5 U1 70.3(3) . . ?
U2 O5 U1 127.5(2) . . ?
O5 O6 U2 72.7(3) . . ?
O5 O6 U1 73.3(3) . . ?
U2 O6 U1 130.9(2) . . ?
C29 O9 U2 94.4(5) . . ?
C29 O10 U2 94.3(5) . . ?
O2 U1 O1 176.4(2) . . ?
O2 U1 O6 92.7(2) . . ?
O1 U1 O6 89.5(2) . . ?
O2 U1 O5 89.6(2) . . ?
O1 U1 O5 93.9(2) . . ?
O6 U1 O5 36.40(17) . . ?
O2 U1 O3 90.8(2) . . ?
O1 U1 O3 88.2(2) . . ?
O6 U1 O3 157.95(18) . . ?
O5 U1 O3 121.96(17) . . ?
O2 U1 O4 89.8(2) . . ?
O1 U1 O4 92.31(19) . . ?
O6 U1 O4 105.35(17) . . ?
O5 U1 O4 69.09(17) . . ?
O3 U1 O4 52.87(17) . . ?
O2 U1 N1 90.2(2) . . ?
O1 U1 N1 87.9(2) . . ?
O6 U1 N1 70.21(19) . . ?
O5 U1 N1 106.47(19) . . ?
O3 U1 N1 131.57(19) . . ?
O4 U1 N1 175.56(19) . . ?
O2 U1 N2 87.8(2) . . ?
O1 U1 N2 88.6(2) . . ?
O6 U1 N2 131.83(19) . . ?
O5 U1 N2 167.78(19) . . ?
O3 U1 N2 70.04(19) . . ?
O4 U1 N2 122.82(19) . . ?
N1 U1 N2 61.6(2) . . ?
O2 U1 C11 89.8(2) . . ?
O1 U1 C11 90.8(2) . . ?
O6 U1 C11 131.4(2) . . ?
O5 U1 C11 95.2(2) . . ?
O3 U1 C11 26.76(19) . . ?
O4 U1 C11 26.12(18) . . ?
N1 U1 C11 158.3(2) . . ?
N2 U1 C11 96.7(2) . . ?
O7 U2 O8 179.3(2) . . ?
O7 U2 O6 95.8(2) . . ?
O8 U2 O6 84.7(2) . . ?
O7 U2 O5 91.0(2) . . ?
O8 U2 O5 89.7(2) . . ?
O6 U2 O5 36.58(17) . . ?
O7 U2 O9 90.2(2) . . ?
O8 U2 O9 89.5(2) . . ?
O6 U2 O9 72.10(19) . . ?
O5 U2 O9 108.36(19) . . ?
O7 U2 O10 86.2(2) . . ?
O8 U2 O10 93.1(2) . . ?
O6 U2 O10 124.2(2) . . ?
O5 U2 O10 160.16(19) . . ?
O9 U2 O10 52.1(2) . . ?
O7 U2 N3 81.3(2) . . ?
O8 U2 N3 99.0(2) . . ?
O6 U2 N3 109.71(19) . . ?
O5 U2 N3 73.14(18) . . ?
O9 U2 N3 171.40(19) . . ?
O10 U2 N3 125.6(2) . . ?
O7 U2 N4 105.0(2) . . ?
O8 U2 N4 74.6(2) . . ?
O6 U2 N4 155.09(18) . . ?
O5 U2 N4 127.87(18) . . ?
O9 U2 N4 120.6(2) . . ?
O10 U2 N4 71.6(2) . . ?
N3 U2 N4 61.3(2) . . ?
O7 U2 C29 88.0(3) . . ?
O8 U2 C29 91.5(2) . . ?
O6 U2 C29 98.3(3) . . ?
O5 U2 C29 134.5(3) . . ?
O9 U2 C29 26.2(2) . . ?
O10 U2 C29 25.9(2) . . ?
N3 U2 C29 150.8(3) . . ?
N4 U2 C29 96.1(3) . . ?

_refine_diff_density_max         1.754
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.198

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1578576'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22 N4 O10 S2 U2'
_exptl_crystal_recrystallization_method 'Slow Evaporation/Photolytic'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1138.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   13.883(4)
_cell_length_b                   9.735(3)
_cell_length_c                   23.617(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.254(5)
_cell_angle_gamma                90
_cell_volume                     3172.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2769
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    10.391
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.4863
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10409
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3263
_reflns_number_gt                2562
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR 92 (Guagliardi, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_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)+(0.0245P)²+38.6038P] 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         3263
_refine_ls_number_parameters     217
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.160
_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
C1 C 0.5432(6) 0.4325(9) 0.3445(4) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.5845 0.3687 0.3305 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5387(6) 0.5640(10) 0.3211(4) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.5755 0.5869 0.2918 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4794(7) 0.6576(10) 0.3418(4) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.4747 0.7461 0.3269 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4262(7) 0.6196(9) 0.3850(4) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.3851 0.6825 0.3999 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4343(6) 0.4874(9) 0.4063(3) 0.0207(19) Uani 1 1 d . . . . .
C6 C 0.3839(6) 0.4452(8) 0.4557(4) 0.0209(18) Uani 1 1 d . . . . .
C7 C 0.3126(6) 0.5259(8) 0.4756(4) 0.025(2) Uani 1 1 d . . . . .
H7 H 0.2917 0.6054 0.4561 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2723(7) 0.4881(8) 0.5245(3) 0.025(2) Uani 1 1 d . . . . .
H8 H 0.2243 0.5413 0.5383 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3050(6) 0.3705(9) 0.5520(4) 0.026(2) Uani 1 1 d . . . . .
H9 H 0.2810 0.3439 0.5856 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3747(6) 0.2914(9) 0.5291(4) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.3953 0.2109 0.5478 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6034(6) 0.0253(8) 0.3390(4) 0.0209(19) Uani 1 1 d . . . . .
C12 C 0.7568(8) -0.1728(9) 0.2383(4) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.8003 -0.2338 0.2246 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7062(7) -0.0777(9) 0.2051(4) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.7112 -0.0666 0.1664 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6444(6) 0.0033(8) 0.2365(4) 0.0215(19) Uani 1 1 d . . . . .
H14 H 0.6038 0.0726 0.2209 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6533(6) -0.0354(8) 0.2931(4) 0.0219(19) Uani 1 1 d . . . . .
N1 N 0.4913(5) 0.3932(7) 0.3862(3) 0.0220(17) Uani 1 1 d . . . . .
N2 N 0.4136(5) 0.3247(6) 0.4814(3) 0.0179(15) Uani 1 1 d . . . . .
O1 O 0.3988(5) 0.0933(7) 0.3960(3) 0.0403(18) Uani 1 1 d . . . . .
O2 O 0.6231(5) 0.2069(6) 0.4609(3) 0.0332(16) Uani 1 1 d . . . . .
O4 O 0.6000(5) -0.0380(6) 0.3847(2) 0.0325(16) Uani 1 1 d . . . . .
O5 O 0.5661(4) 0.1449(6) 0.3328(2) 0.0268(13) Uani 1 1 d . . . . .
S1 S 0.73298(19) -0.1692(2) 0.30695(10) 0.0353(6) Uani 1 1 d . . . . .
U1 U 0.51135(3) 0.14509(3) 0.43017(2) 0.02263(11) Uani 1 1 d . . . . .
O3 O 0.4758(7) 0.0526(7) 0.5159(3) 0.065(2) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(10) . ?
C1 C2 1.394(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(11) . ?
C4 H4 0.9300 . ?
C5 N1 1.333(10) . ?
C5 C6 1.481(11) . ?
C6 N2 1.365(10) . ?
C6 C7 1.385(11) . ?
C7 C8 1.387(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(12) . ?
C9 H9 0.9300 . ?
C10 N2 1.340(10) . ?
C10 H10 0.9300 . ?
C11 O4 1.249(9) . ?
C11 O5 1.276(10) . ?
C11 C15 1.471(11) . ?
C11 U1 2.869(8) . ?
C12 C13 1.358(13) . ?
C12 S1 1.690(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.430(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(11) . ?
C14 H14 0.9300 . ?
C15 S1 1.718(8) . ?
N1 U1 2.631(7) . ?
N2 U1 2.593(6) . ?
O1 U1 1.753(7) . ?
O2 U1 1.747(6) . ?
O4 U1 2.476(6) . ?
O5 U1 2.499(5) . ?
U1 O3 2.304(7) 5_656 ?
U1 O3 2.317(7) . ?
O3 O3 1.474(13) 5_656 ?
O3 U1 2.304(7) 5_656 ?

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
N1 C1 C2 123.4(8) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.5(8) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.0(9) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.5(9) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.6(8) . . ?
N1 C5 C6 116.1(7) . . ?
C4 C5 C6 121.2(8) . . ?
N2 C6 C7 121.9(7) . . ?
N2 C6 C5 116.3(7) . . ?
C7 C6 C5 121.7(7) . . ?
C8 C7 C6 120.0(8) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 118.3(8) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 119.1(8) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 123.7(8) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
O4 C11 O5 119.7(7) . . ?
O4 C11 C15 120.2(8) . . ?
O5 C11 C15 120.1(7) . . ?
O4 C11 U1 59.3(4) . . ?
O5 C11 U1 60.4(4) . . ?
C15 C11 U1 178.4(6) . . ?
C13 C12 S1 113.4(7) . . ?
C13 C12 H12 123.3 . . ?
S1 C12 H12 123.3 . . ?
C12 C13 C14 112.2(8) . . ?
C12 C13 H13 123.9 . . ?
C14 C13 H13 123.9 . . ?
C15 C14 C13 110.9(8) . . ?
C15 C14 H14 124.6 . . ?
C13 C14 H14 124.6 . . ?
C14 C15 C11 127.1(8) . . ?
C14 C15 S1 112.2(6) . . ?
C11 C15 S1 120.7(6) . . ?
C5 N1 C1 117.0(7) . . ?
C5 N1 U1 122.2(5) . . ?
C1 N1 U1 120.7(6) . . ?
C10 N2 C6 116.9(7) . . ?
C10 N2 U1 120.6(5) . . ?
C6 N2 U1 121.3(5) . . ?
C11 O4 U1 95.0(5) . . ?
C11 O5 U1 93.2(5) . . ?
C12 S1 C15 91.3(4) . . ?
O2 U1 O1 175.9(3) . . ?
O2 U1 O3 92.6(3) . 5_656 ?
O1 U1 O3 91.5(3) . 5_656 ?
O2 U1 O3 92.0(3) . . ?
O1 U1 O3 91.5(3) . . ?
O3 U1 O3 37.2(3) 5_656 . ?
O2 U1 O4 88.1(2) . . ?
O1 U1 O4 93.1(3) . . ?
O3 U1 O4 68.1(2) 5_656 . ?
O3 U1 O4 105.2(2) . . ?
O2 U1 O5 92.1(3) . . ?
O1 U1 O5 85.5(2) . . ?
O3 U1 O5 119.7(2) 5_656 . ?
O3 U1 O5 156.7(2) . . ?
O4 U1 O5 52.05(19) . . ?
O2 U1 N2 93.4(2) . . ?
O1 U1 N2 85.6(2) . . ?
O3 U1 N2 108.5(2) 5_656 . ?
O3 U1 N2 71.5(2) . . ?
O4 U1 N2 176.34(19) . . ?
O5 U1 N2 131.1(2) . . ?
O2 U1 N1 84.2(3) . . ?
O1 U1 N1 91.8(3) . . ?
O3 U1 N1 169.5(2) 5_656 . ?
O3 U1 N1 132.7(2) . . ?
O4 U1 N1 121.71(19) . . ?
O5 U1 N1 70.6(2) . . ?
N2 U1 N1 61.8(2) . . ?
O2 U1 C11 90.2(3) . . ?
O1 U1 C11 89.2(3) . . ?
O3 U1 C11 93.5(2) 5_656 . ?
O3 U1 C11 130.7(2) . . ?
O4 U1 C11 25.7(2) . . ?
O5 U1 C11 26.3(2) . . ?
N2 U1 C11 157.4(2) . . ?
N1 U1 C11 96.5(2) . . ?
O3 O3 U1 71.9(5) 5_656 5_656 ?
O3 O3 U1 70.9(5) 5_656 . ?
U1 O3 U1 142.8(3) 5_656 . ?

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
N1 C1 C2 C3 0.6(14) . . . . ?
C1 C2 C3 C4 0.1(14) . . . . ?
C2 C3 C4 C5 -0.1(14) . . . . ?
C3 C4 C5 N1 -0.7(14) . . . . ?
C3 C4 C5 C6 175.5(8) . . . . ?
N1 C5 C6 N2 11.0(11) . . . . ?
C4 C5 C6 N2 -165.4(8) . . . . ?
N1 C5 C6 C7 -170.9(8) . . . . ?
C4 C5 C6 C7 12.7(13) . . . . ?
N2 C6 C7 C8 2.9(13) . . . . ?
C5 C6 C7 C8 -175.0(8) . . . . ?
C6 C7 C8 C9 0.1(13) . . . . ?
C7 C8 C9 C10 -2.0(13) . . . . ?
C8 C9 C10 N2 1.1(13) . . . . ?
S1 C12 C13 C14 0.0(11) . . . . ?
C12 C13 C14 C15 0.8(12) . . . . ?
C13 C14 C15 C11 178.6(8) . . . . ?
C13 C14 C15 S1 -1.2(10) . . . . ?
O4 C11 C15 C14 163.3(8) . . . . ?
O5 C11 C15 C14 -18.9(13) . . . . ?
O4 C11 C15 S1 -16.9(12) . . . . ?
O5 C11 C15 S1 160.9(7) . . . . ?
C4 C5 N1 C1 1.3(13) . . . . ?
C6 C5 N1 C1 -175.0(7) . . . . ?
C4 C5 N1 U1 177.4(7) . . . . ?
C6 C5 N1 U1 1.0(10) . . . . ?
C2 C1 N1 C5 -1.3(13) . . . . ?
C2 C1 N1 U1 -177.4(7) . . . . ?
C9 C10 N2 C6 1.8(12) . . . . ?
C9 C10 N2 U1 -165.7(6) . . . . ?
C7 C6 N2 C10 -3.8(12) . . . . ?
C5 C6 N2 C10 174.3(7) . . . . ?
C7 C6 N2 U1 163.6(6) . . . . ?
C5 C6 N2 U1 -18.3(9) . . . . ?
O5 C11 O4 U1 0.4(9) . . . . ?
C15 C11 O4 U1 178.2(7) . . . . ?
O4 C11 O5 U1 -0.4(8) . . . . ?
C15 C11 O5 U1 -178.2(7) . . . . ?
C13 C12 S1 C15 -0.6(8) . . . . ?
C14 C15 S1 C12 1.1(7) . . . . ?
C11 C15 S1 C12 -178.7(7) . . . . ?

_refine_diff_density_max         1.651
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.199

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1578579'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Br4 N4 O14 U2'
_exptl_crystal_recrystallization_method 'Methanol:Acetone - Photolytic'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1560.34

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'
Br Br -0.2901 2.4595 '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                   10.521(4)
_cell_length_b                   10.766(5)
_cell_length_c                   11.350(4)
_cell_angle_alpha                95.865(5)
_cell_angle_beta                 105.083(4)
_cell_angle_gamma                116.297(3)
_cell_volume                     1077.2(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6789
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    11.288
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15792
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.920
_diffrn_reflns_theta_max         29.277
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5792
_reflns_number_gt                5171
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_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)+(0.0284P)²+0.7332P] 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         5792
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_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
C1 C 0.7614(4) 0.4067(4) 0.4998(4) 0.0152(7) Uani 1 1 d . . . . .
H1 H 0.8607 0.4381 0.5494 0.018 Uiso 1 1 calc R U . . .
C2 C 0.6593(4) 0.2609(4) 0.4700(4) 0.0158(8) Uani 1 1 d . . . . .
H2 H 0.6886 0.1967 0.4992 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5131(4) 0.2161(4) 0.3955(4) 0.0139(7) Uani 1 1 d . . . . .
C4 C 0.4726(4) 0.3130(4) 0.3508(4) 0.0129(7) Uani 1 1 d . . . . .
H4 H 0.3750 0.2828 0.2977 0.016 Uiso 1 1 calc R U . . .
C5 C 0.5821(4) 0.4569(4) 0.3875(3) 0.0117(7) Uani 1 1 d . . . . .
C6 C 0.5438(4) 0.5652(4) 0.3422(3) 0.0110(7) Uani 1 1 d . . . . .
C7 C 0.3945(4) 0.5286(4) 0.2802(4) 0.0135(7) Uani 1 1 d . . . . .
H7 H 0.3162 0.4372 0.2692 0.016 Uiso 1 1 calc R U . . .
C8 C 0.3651(4) 0.6311(4) 0.2352(4) 0.0144(7) Uani 1 1 d . . . . .
C9 C 0.4811(4) 0.7652(4) 0.2517(4) 0.0181(8) Uani 1 1 d . . . . .
H9 H 0.4628 0.8343 0.2200 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6267(4) 0.7951(4) 0.3171(4) 0.0186(8) Uani 1 1 d . . . . .
H10 H 0.7056 0.8866 0.3297 0.022 Uiso 1 1 calc R U . . .
C11 C 1.1532(4) 0.7569(4) 0.7150(4) 0.0154(7) Uani 1 1 d . . . . .
C12 C 1.2650(4) 0.7305(4) 0.8050(4) 0.0184(8) Uani 1 1 d . . . . .
C13 C 1.2251(5) 0.5892(4) 0.8127(4) 0.0223(9) Uani 1 1 d . . . . .
H13 H 1.1293 0.5145 0.7649 0.027 Uiso 1 1 calc R U . . .
C14 C 1.3307(5) 0.5615(5) 0.8931(4) 0.0273(10) Uani 1 1 d . . . . .
H14 H 1.3044 0.4688 0.9007 0.033 Uiso 1 1 calc R U . . .
C15 C 1.4747(5) 0.6738(5) 0.9612(4) 0.0295(10) Uani 1 1 d . . . . .
H15 H 1.5459 0.6557 1.0127 0.035 Uiso 1 1 calc R U . . .
C16 C 1.5129(5) 0.8132(5) 0.9526(4) 0.0307(10) Uani 1 1 d . . . . .
H16 H 1.6090 0.8880 0.9994 0.037 Uiso 1 1 calc R U . . .
C17 C 1.4084(5) 0.8409(5) 0.8747(4) 0.0252(9) Uani 1 1 d . . . . .
H17 H 1.4348 0.9343 0.8692 0.030 Uiso 1 1 calc R U . . .
C18 C 0.0755(5) 0.1856(5) -0.0111(4) 0.0260(9) Uani 1 1 d . . . . .
C19 C -0.0618(6) 0.1523(6) 0.0239(5) 0.0335(11) Uani 1 1 d . . . . .
H19C H -0.1485 0.1145 -0.0513 0.050 Uiso 1 1 calc R U . . .
H19B H -0.0760 0.0829 0.0730 0.050 Uiso 1 1 calc R U . . .
H19A H -0.0488 0.2382 0.0724 0.050 Uiso 1 1 calc R U . . .
N1 N 0.7261(3) 0.5047(3) 0.4616(3) 0.0117(6) Uani 1 1 d . . . . .
N2 N 0.6600(3) 0.6980(3) 0.3634(3) 0.0133(6) Uani 1 1 d . . . . .
O2 O 0.8545(3) 0.8096(3) 0.6429(3) 0.0220(6) Uani 1 1 d . . . . .
O1 O 1.0015(3) 0.7397(3) 0.4110(3) 0.0205(6) Uani 1 1 d . . . . .
O4 O 1.1855(3) 0.8791(3) 0.6957(3) 0.0172(6) Uani 1 1 d . . . . .
O5 O 1.0230(3) 0.6513(3) 0.6544(3) 0.0208(6) Uani 1 1 d . . . . .
O3 O 1.0740(3) 1.0263(3) 0.5499(3) 0.0325(8) Uani 1 1 d . . . . .
O6 O 0.1986(4) 0.2345(4) 0.0682(3) 0.0445(9) Uani 1 1 d . . . . .
O7 O 0.0533(6) 0.1556(6) -0.1503(5) 0.0860(17) Uani 1 1 d . . . . .
Br1 Br 0.36379(4) 0.02128(4) 0.34837(4) 0.02262(9) Uani 1 1 d . . . . .
Br2 Br 0.16332(4) 0.58566(4) 0.15270(4) 0.02338(9) Uani 1 1 d . . . . .
U1 U 0.93143(2) 0.78234(2) 0.52679(2) 0.01087(4) 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
C1 N1 1.340(5) . ?
C1 C2 1.393(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(5) . ?
C3 Br1 1.889(4) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.351(5) . ?
C5 C6 1.489(5) . ?
C6 N2 1.351(5) . ?
C6 C7 1.393(5) . ?
C7 C8 1.381(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(5) . ?
C8 Br2 1.891(4) . ?
C9 C10 1.387(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.353(5) . ?
C10 H10 0.9300 . ?
C11 O4 1.263(4) . ?
C11 O5 1.270(5) . ?
C11 C12 1.496(5) . ?
C11 U1 2.859(4) . ?
C12 C17 1.383(6) . ?
C12 C13 1.406(6) . ?
C13 C14 1.407(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 O6 1.207(5) . ?
C18 C19 1.497(6) . ?
C18 O7 1.514(7) . ?
C19 H19C 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19A 0.9600 . ?
N1 U1 2.673(3) . ?
N2 U1 2.650(3) . ?
O2 U1 1.779(3) . ?
O1 U1 1.778(3) . ?
O4 U1 2.522(3) . ?
O5 U1 2.432(3) . ?
O3 O3 1.482(5) 2_776 ?
O3 U1 2.320(3) . ?
O3 U1 2.334(3) 2_776 ?
U1 O3 2.334(3) 2_776 ?

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
N1 C1 C2 124.4(3) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 117.0(3) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 Br1 121.2(3) . . ?
C4 C3 Br1 118.2(3) . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 C6 117.1(3) . . ?
C4 C5 C6 120.1(3) . . ?
N2 C6 C7 122.5(3) . . ?
N2 C6 C5 116.9(3) . . ?
C7 C6 C5 120.6(3) . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 Br2 120.2(3) . . ?
C7 C8 Br2 119.5(3) . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 123.5(3) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
O4 C11 O5 119.5(3) . . ?
O4 C11 C12 122.3(4) . . ?
O5 C11 C12 118.2(3) . . ?
O4 C11 U1 61.8(2) . . ?
O5 C11 U1 57.75(19) . . ?
C12 C11 U1 174.5(3) . . ?
C17 C12 C13 119.9(4) . . ?
C17 C12 C11 121.1(4) . . ?
C13 C12 C11 118.8(4) . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C12 C17 C16 120.3(4) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O6 C18 C19 121.5(4) . . ?
O6 C18 O7 121.4(4) . . ?
C19 C18 O7 117.1(4) . . ?
C18 C19 H19C 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
C1 N1 C5 117.1(3) . . ?
C1 N1 U1 121.7(2) . . ?
C5 N1 U1 121.2(2) . . ?
C6 N2 C10 117.2(3) . . ?
C6 N2 U1 121.5(2) . . ?
C10 N2 U1 120.1(2) . . ?
C11 O4 U1 92.0(2) . . ?
C11 O5 U1 96.0(2) . . ?
O3 O3 U1 72.0(2) 2_776 . ?
O3 O3 U1 70.9(2) 2_776 2_776 ?
U1 O3 U1 142.86(13) . 2_776 ?
O1 U1 O2 175.18(13) . . ?
O1 U1 O3 92.36(13) . . ?
O2 U1 O3 92.38(14) . . ?
O1 U1 O3 91.98(13) . 2_776 ?
O2 U1 O3 92.31(13) . 2_776 ?
O3 U1 O3 37.14(13) . 2_776 ?
O1 U1 O5 89.46(12) . . ?
O2 U1 O5 87.26(12) . . ?
O3 U1 O5 122.70(10) . . ?
O3 U1 O5 159.83(10) 2_776 . ?
O1 U1 O4 90.58(11) . . ?
O2 U1 O4 90.21(11) . . ?
O3 U1 O4 70.31(9) . . ?
O3 U1 O4 107.46(9) 2_776 . ?
O5 U1 O4 52.40(9) . . ?
O1 U1 N2 94.46(11) . . ?
O2 U1 N2 84.97(12) . . ?
O3 U1 N2 106.89(9) . . ?
O3 U1 N2 69.90(9) 2_776 . ?
O5 U1 N2 130.05(9) . . ?
O4 U1 N2 174.36(9) . . ?
O1 U1 N1 86.93(11) . . ?
O2 U1 N1 88.61(12) . . ?
O3 U1 N1 168.27(9) . . ?
O3 U1 N1 131.15(10) 2_776 . ?
O5 U1 N1 69.02(10) . . ?
O4 U1 N1 121.39(9) . . ?
N2 U1 N1 61.54(9) . . ?
O1 U1 C11 89.38(12) . . ?
O2 U1 C11 89.24(12) . . ?
O3 U1 C11 96.50(11) . . ?
O3 U1 C11 133.65(10) 2_776 . ?
O5 U1 C11 26.22(10) . . ?
O4 U1 C11 26.19(10) . . ?
N2 U1 C11 156.08(10) . . ?
N1 U1 C11 95.20(10) . . ?

_refine_diff_density_max         1.547
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.163

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1578578'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Br4 N4 O10 U2'
_exptl_crystal_recrystallization_method 'Methanol:Acetone - Photolytic'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1318.12

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.172(5)
_cell_length_b                   20.318(13)
_cell_length_c                   10.369(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.780(9)
_cell_angle_gamma                90
_cell_volume                     1598.7(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9503
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    15.174
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23365
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.005
_diffrn_reflns_theta_max         30.481
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4592
_reflns_number_gt                4103
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_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)+(0.0140P)²+2.8584P] 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         4592
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0389
_refine_ls_wR_factor_gt          0.0377
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_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
C1 C -0.2202(4) 0.24909(14) 0.6305(3) 0.0158(6) Uani 1 1 d . . . . .
H1 H -0.2861 0.2756 0.6662 0.019 Uiso 1 1 calc R U . . .
C2 C -0.2332(4) 0.18132(14) 0.6414(3) 0.0174(6) Uani 1 1 d . . . . .
H2 H -0.3039 0.1629 0.6845 0.021 Uiso 1 1 calc R U . . .
C3 C -0.1374(4) 0.14211(13) 0.5860(3) 0.0157(6) Uani 1 1 d . . . . .
C4 C -0.0352(4) 0.17065(14) 0.5202(3) 0.0156(6) Uani 1 1 d . . . . .
H4 H 0.0257 0.1446 0.4793 0.019 Uiso 1 1 calc R U . . .
C5 C -0.0252(4) 0.23957(13) 0.5163(3) 0.0119(5) Uani 1 1 d . . . . .
C6 C 0.0953(4) 0.27287(14) 0.4592(3) 0.0113(5) Uani 1 1 d . . . . .
C7 C 0.1964(4) 0.23668(14) 0.4013(3) 0.0136(5) Uani 1 1 d . . . . .
H7 H 0.1840 0.1912 0.3919 0.016 Uiso 1 1 calc R U . . .
C8 C 0.3155(4) 0.26970(14) 0.3582(3) 0.0138(5) Uani 1 1 d . . . . .
C9 C 0.3316(4) 0.33751(14) 0.3719(3) 0.0170(6) Uani 1 1 d . . . . .
H9 H 0.4129 0.3603 0.3457 0.020 Uiso 1 1 calc R U . . .
C10 C 0.2221(4) 0.37027(15) 0.4262(3) 0.0173(6) Uani 1 1 d . . . . .
H10 H 0.2298 0.4159 0.4328 0.021 Uiso 1 1 calc R U . . .
C11 C -0.3600(4) 0.44023(14) 0.6831(3) 0.0156(6) Uani 1 1 d . . . . .
C12 C -0.4947(4) 0.45809(16) 0.7444(4) 0.0220(7) Uani 1 1 d . . . . .
H12A H -0.5365 0.4188 0.7736 0.033 Uiso 1 1 calc R U . . .
H12B H -0.4418 0.4865 0.8230 0.033 Uiso 1 1 calc R U . . .
H12C H -0.5918 0.4804 0.6758 0.033 Uiso 1 1 calc R U . . .
N1 N -0.1175(3) 0.27900(11) 0.5712(2) 0.0120(5) Uani 1 1 d . . . . .
N2 N 0.1046(3) 0.33966(11) 0.4702(3) 0.0123(5) Uani 1 1 d . . . . .
O1 O 0.0666(3) 0.40890(10) 0.7333(2) 0.0160(4) Uani 1 1 d . . . . .
O2 O -0.2751(3) 0.40195(10) 0.3973(2) 0.0161(4) Uani 1 1 d . . . . .
O3 O -0.0574(3) 0.52043(10) 0.5249(3) 0.0204(5) Uani 1 1 d . . . . .
O4 O -0.2878(3) 0.48451(10) 0.6381(2) 0.0193(5) Uani 1 1 d . . . . .
O5 O -0.3175(3) 0.37993(10) 0.6748(2) 0.0183(4) Uani 1 1 d . . . . .
Br1 Br -0.13764(5) 0.04963(2) 0.60611(4) 0.02459(7) Uani 1 1 d . . . . .
Br2 Br 0.45602(4) 0.22083(2) 0.28285(3) 0.01741(6) Uani 1 1 d . . . . .
U1 U -0.10293(2) 0.40986(2) 0.56369(2) 0.00965(3) 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
C1 N1 1.355(4) . ?
C1 C2 1.389(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(4) . ?
C3 Br1 1.891(3) . ?
C4 C5 1.404(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.362(4) . ?
C5 C6 1.487(4) . ?
C6 N2 1.362(4) . ?
C6 C7 1.396(4) . ?
C7 C8 1.386(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(4) . ?
C8 Br2 1.892(3) . ?
C9 C10 1.391(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.356(4) . ?
C10 H10 0.9300 . ?
C11 O4 1.258(4) . ?
C11 O5 1.285(4) . ?
C11 C12 1.505(4) . ?
C11 U1 2.874(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N1 U1 2.664(3) . ?
N2 U1 2.659(3) . ?
O1 U1 1.790(2) . ?
O2 U1 1.783(2) . ?
O3 O3 1.482(4) 3_566 ?
O3 U1 2.336(2) . ?
O3 U1 2.337(2) 3_566 ?
O4 U1 2.458(2) . ?
O5 U1 2.504(2) . ?
U1 O3 2.337(2) 3_566 ?

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
N1 C1 C2 124.1(3) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 Br1 120.2(2) . . ?
C4 C3 Br1 119.7(2) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 116.8(2) . . ?
C4 C5 C6 121.3(3) . . ?
N2 C6 C7 122.5(3) . . ?
N2 C6 C5 116.4(2) . . ?
C7 C6 C5 121.1(3) . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 Br2 119.1(2) . . ?
C9 C8 Br2 121.0(2) . . ?
C8 C9 C10 117.8(3) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 123.9(3) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
O4 C11 O5 118.7(3) . . ?
O4 C11 C12 120.1(3) . . ?
O5 C11 C12 121.1(3) . . ?
O4 C11 U1 58.28(15) . . ?
O5 C11 U1 60.46(14) . . ?
C12 C11 U1 178.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 N1 C5 117.3(2) . . ?
C1 N1 U1 120.18(18) . . ?
C5 N1 U1 122.51(17) . . ?
C10 N2 C6 117.0(2) . . ?
C10 N2 U1 120.20(19) . . ?
C6 N2 U1 122.79(18) . . ?
O3 O3 U1 71.52(15) 3_566 . ?
O3 O3 U1 71.51(16) 3_566 3_566 ?
U1 O3 U1 143.03(9) . 3_566 ?
C11 O4 U1 95.92(18) . . ?
C11 O5 U1 93.02(17) . . ?
O2 U1 O1 174.04(9) . . ?
O2 U1 O3 92.22(9) . . ?
O1 U1 O3 93.73(9) . . ?
O2 U1 O3 91.73(10) . 3_566 ?
O1 U1 O3 92.90(10) . 3_566 ?
O3 U1 O3 36.97(9) . 3_566 ?
O2 U1 O4 90.19(10) . . ?
O1 U1 O4 92.29(9) . . ?
O3 U1 O4 67.43(8) . . ?
O3 U1 O4 104.40(8) 3_566 . ?
O2 U1 O5 89.29(10) . . ?
O1 U1 O5 87.93(10) . . ?
O3 U1 O5 119.75(7) . . ?
O3 U1 O5 156.72(7) 3_566 . ?
O4 U1 O5 52.33(7) . . ?
O2 U1 N2 88.83(9) . . ?
O1 U1 N2 89.25(10) . . ?
O3 U1 N2 106.80(8) . . ?
O3 U1 N2 69.83(8) 3_566 . ?
O4 U1 N2 174.12(7) . . ?
O5 U1 N2 133.45(8) . . ?
O2 U1 N1 84.87(8) . . ?
O1 U1 N1 89.27(8) . . ?
O3 U1 N1 167.54(7) . . ?
O3 U1 N1 130.85(7) 3_566 . ?
O4 U1 N1 124.57(7) . . ?
O5 U1 N1 72.40(7) . . ?
N2 U1 N1 61.10(7) . . ?
O2 U1 C11 89.77(10) . . ?
O1 U1 C11 90.10(10) . . ?
O3 U1 C11 93.23(8) . . ?
O3 U1 C11 130.20(8) 3_566 . ?
O4 U1 C11 25.80(7) . . ?
O5 U1 C11 26.52(8) . . ?
N2 U1 C11 159.96(8) . . ?
N1 U1 C11 98.86(8) . . ?

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
N1 C1 C2 C3 -1.1(5) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C1 C2 C3 Br1 176.4(2) . . . . ?
C2 C3 C4 C5 2.7(5) . . . . ?
Br1 C3 C4 C5 -174.8(2) . . . . ?
C3 C4 C5 N1 -2.2(4) . . . . ?
C3 C4 C5 C6 174.1(3) . . . . ?
N1 C5 C6 N2 1.4(4) . . . . ?
C4 C5 C6 N2 -175.1(3) . . . . ?
N1 C5 C6 C7 179.7(3) . . . . ?
C4 C5 C6 C7 3.1(4) . . . . ?
N2 C6 C7 C8 2.5(4) . . . . ?
C5 C6 C7 C8 -175.6(3) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C6 C7 C8 Br2 178.9(2) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
Br2 C8 C9 C10 179.0(2) . . . . ?
C8 C9 C10 N2 2.0(5) . . . . ?
C2 C1 N1 C5 1.6(4) . . . . ?
C2 C1 N1 U1 -178.7(2) . . . . ?
C4 C5 N1 C1 0.1(4) . . . . ?
C6 C5 N1 C1 -176.4(2) . . . . ?
C4 C5 N1 U1 -179.6(2) . . . . ?
C6 C5 N1 U1 3.9(3) . . . . ?
C9 C10 N2 C6 -0.2(5) . . . . ?
C9 C10 N2 U1 -178.0(2) . . . . ?
C7 C6 N2 C10 -2.1(4) . . . . ?
C5 C6 N2 C10 176.1(3) . . . . ?
C7 C6 N2 U1 175.6(2) . . . . ?
C5 C6 N2 U1 -6.2(3) . . . . ?
O5 C11 O4 U1 -0.2(3) . . . . ?
C12 C11 O4 U1 -179.7(3) . . . . ?
O4 C11 O5 U1 0.2(3) . . . . ?
C12 C11 O5 U1 179.7(3) . . . . ?

_refine_diff_density_max         1.237
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.143

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?
