# 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_X
_database_code_depnum_ccdc_archive 'CCDC 1491331'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H18 N8 O12 U'
_chemical_formula_weight         944.57

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                   7.3139(7)
_cell_length_b                   9.6308(9)
_cell_length_c                   11.2039(10)
_cell_angle_alpha                73.572(2)
_cell_angle_beta                 78.457(2)
_cell_angle_gamma                73.711(2)
_cell_volume                     720.31(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2090
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.61

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_F_000             454
_exptl_transmission_factor_min   0.2786
_exptl_transmission_factor_max   0.4256
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    5.723
_shelx_estimated_absorpt_T_min   0.279
_shelx_estimated_absorpt_T_max   0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2786
_exptl_absorpt_correction_T_max  0.4256
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4627
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3355
_reflns_number_gt                3130
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+1.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3355
_refine_ls_number_parameters     278
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      0.998
_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 0.000000 0.500000 0.000000 0.02632(9) Uani 1 2 d S . P . .
C1 C 0.6007(8) 0.2522(5) 0.8754(4) 0.0395(12) Uani 1 1 d . . . . .
H1 H 0.618051 0.252676 0.955283 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7137(8) 0.3147(6) 0.7712(4) 0.0407(12) Uani 1 1 d . . . . .
H2 H 0.808825 0.356433 0.780383 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6846(7) 0.3150(5) 0.6541(4) 0.0337(11) Uani 1 1 d . . . . .
H3 H 0.758880 0.358471 0.583486 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5446(6) 0.2505(5) 0.6403(4) 0.0268(9) Uani 1 1 d . . . . .
C5 C 0.4348(6) 0.1850(5) 0.7483(4) 0.0264(9) Uani 1 1 d . . . . .
C6 C 0.2893(6) 0.1126(5) 0.7421(4) 0.0269(10) Uani 1 1 d . . . . .
C7 C 0.0656(7) -0.0205(6) 0.8430(5) 0.0415(13) Uani 1 1 d . . . . .
H7 H 0.001391 -0.067464 0.917107 0.050 Uiso 1 1 calc R U . . .
C8 C 0.0194(7) -0.0253(6) 0.7315(5) 0.0445(13) Uani 1 1 d . . . . .
H8 H -0.074550 -0.073485 0.731561 0.053 Uiso 1 1 calc R U . . .
C9 C 0.1123(7) 0.0412(6) 0.6200(4) 0.0395(12) Uani 1 1 d . . . . .
H9 H 0.082797 0.039111 0.543601 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2523(6) 0.1119(5) 0.6244(4) 0.0278(10) Uani 1 1 d . . . . .
C11 C 0.3596(6) 0.1847(5) 0.5103(4) 0.0260(9) Uani 1 1 d . . . . .
C12 C 0.5037(6) 0.2490(5) 0.5185(4) 0.0255(9) Uani 1 1 d . . . . .
C13 C 0.5674(6) 0.3123(5) 0.3043(4) 0.0253(9) Uani 1 1 d . . . . .
C14 C 0.4136(6) 0.2560(5) 0.2964(4) 0.0255(9) Uani 1 1 d . . . . .
C15 C 0.3409(6) 0.2687(5) 0.1742(4) 0.0309(11) Uani 1 1 d . . . . .
C16 C 0.681(3) 0.377(3) 0.1798(11) 0.019(3) Uani 0.512(13) 1 d D U P A 1
O3A O 0.7942(13) 0.4501(10) 0.1859(7) 0.032(2) Uani 0.512(13) 1 d D U P A 1
O4A O 0.6724(11) 0.3414(14) 0.0823(6) 0.036(2) Uani 0.512(13) 1 d D U P A 1
C16B C 0.715(2) 0.372(3) 0.2007(12) 0.028(4) Uani 0.488(13) 1 d D U P A 2
O3B O 0.8772(11) 0.3722(11) 0.2209(6) 0.026(2) Uani 0.488(13) 1 d D U P A 2
O4B O 0.6592(9) 0.4244(11) 0.0950(8) 0.026(2) Uani 0.488(13) 1 d D U P A 2
N1 N 0.3137(5) 0.1893(4) 0.3982(3) 0.0294(8) Uani 1 1 d . . . . .
N2 N 0.6111(5) 0.3099(4) 0.4146(3) 0.0307(9) Uani 1 1 d . . . . .
N3 N 0.4674(6) 0.1914(4) 0.8611(3) 0.0330(9) Uani 1 1 d D . . . .
H3A H 0.399(6) 0.152(5) 0.925(3) 0.040 Uiso 1 1 d D U . . .
N4 N 0.1968(5) 0.0473(4) 0.8520(3) 0.0341(9) Uani 1 1 d . . . . .
O5 O -0.0535(5) 0.6694(4) 0.0451(3) 0.0408(8) Uani 1 1 d . . . . .
O1 O 0.2325(5) 0.3949(4) 0.1347(4) 0.0482(10) Uani 1 1 d . . . . .
O2 O 0.3794(5) 0.1596(4) 0.1304(3) 0.0449(9) Uani 1 1 d . . . . .
O1W O 0.9235(7) 0.5167(6) 0.3878(4) 0.0765(14) Uani 1 1 d D . . . .
H1A H 1.028(4) 0.469(7) 0.410(3) 0.115 Uiso 1 1 d D U . . .
H1B H 0.876(8) 0.480(7) 0.348(7) 0.115 Uiso 1 1 d 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
U1 O5 1.760(3) 2_565 ?
U1 O5 1.760(3) . ?
U1 O1 2.322(3) 2_565 ?
U1 O1 2.322(3) . ?
U1 O3A 2.328(6) 2_665 ?
U1 O3A 2.328(6) 1_455 ?
U1 O3B 2.541(6) 2_665 ?
U1 O3B 2.541(6) 1_455 ?
U1 O4B 2.719(7) 2_665 ?
U1 O4B 2.719(7) 1_455 ?
U1 C16B 2.988(12) 2_665 ?
U1 C16B 2.988(12) 1_455 ?
C1 N3 1.325(7) . ?
C1 C2 1.380(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(6) . ?
C4 C12 1.458(6) . ?
C5 N3 1.352(6) . ?
C5 C6 1.448(6) . ?
C6 N4 1.355(5) . ?
C6 C10 1.399(6) . ?
C7 N4 1.335(7) . ?
C7 C8 1.375(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.463(5) . ?
C11 N1 1.349(6) . ?
C11 C12 1.393(6) . ?
C12 N2 1.350(5) . ?
C13 N2 1.329(6) . ?
C13 C14 1.406(6) . ?
C13 C16B 1.520(12) . ?
C13 C16 1.536(11) . ?
C14 N1 1.328(5) . ?
C14 C15 1.527(6) . ?
C15 O2 1.222(6) . ?
C15 O1 1.264(5) . ?
C16 O4A 1.249(7) . ?
C16 O3A 1.252(7) . ?
C16B O4B 1.251(7) . ?
C16B O3B 1.253(7) . ?
N3 H3A 0.853(10) . ?
O1W H1A 0.818(10) . ?
O1W H1B 0.819(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 U1 O5 180.0 2_565 . ?
O5 U1 O1 90.85(14) 2_565 2_565 ?
O5 U1 O1 89.16(14) . 2_565 ?
O5 U1 O1 89.15(14) 2_565 . ?
O5 U1 O1 90.84(14) . . ?
O1 U1 O1 180.0 2_565 . ?
O5 U1 O3A 78.8(2) 2_565 2_665 ?
O5 U1 O3A 101.2(2) . 2_665 ?
O1 U1 O3A 82.3(3) 2_565 2_665 ?
O1 U1 O3A 97.7(3) . 2_665 ?
O5 U1 O3A 101.2(2) 2_565 1_455 ?
O5 U1 O3A 78.8(2) . 1_455 ?
O1 U1 O3A 97.7(3) 2_565 1_455 ?
O1 U1 O3A 82.3(3) . 1_455 ?
O3A U1 O3A 180.0(5) 2_665 1_455 ?
O5 U1 O3B 90.0(2) 2_565 2_665 ?
O5 U1 O3B 90.0(2) . 2_665 ?
O1 U1 O3B 65.35(19) 2_565 2_665 ?
O1 U1 O3B 114.65(19) . 2_665 ?
O3A U1 O3B 20.0(2) 2_665 2_665 ?
O3A U1 O3B 160.0(2) 1_455 2_665 ?
O5 U1 O3B 90.0(2) 2_565 1_455 ?
O5 U1 O3B 90.0(2) . 1_455 ?
O1 U1 O3B 114.65(19) 2_565 1_455 ?
O1 U1 O3B 65.35(19) . 1_455 ?
O3A U1 O3B 160.0(2) 2_665 1_455 ?
O3A U1 O3B 20.0(2) 1_455 1_455 ?
O5 U1 O4B 98.2(3) 2_565 2_665 ?
O5 U1 O4B 81.8(3) . 2_665 ?
O1 U1 O4B 113.72(18) 2_565 2_665 ?
O1 U1 O4B 66.28(18) . 2_665 ?
O3A U1 O4B 37.4(2) 2_665 2_665 ?
O3A U1 O4B 142.6(2) 1_455 2_665 ?
O5 U1 O4B 81.8(3) 2_565 1_455 ?
O5 U1 O4B 98.2(3) . 1_455 ?
O1 U1 O4B 66.28(18) 2_565 1_455 ?
O1 U1 O4B 113.72(18) . 1_455 ?
O3A U1 O4B 142.6(2) 2_665 1_455 ?
O3A U1 O4B 37.4(2) 1_455 1_455 ?
O5 U1 C16B 94.5(6) 2_565 2_665 ?
O5 U1 C16B 85.5(6) . 2_665 ?
O1 U1 C16B 89.4(2) 2_565 2_665 ?
O1 U1 C16B 90.6(2) . 2_665 ?
O3A U1 C16B 17.4(5) 2_665 2_665 ?
O3A U1 C16B 162.6(5) 1_455 2_665 ?
O5 U1 C16B 85.5(6) 2_565 1_455 ?
O5 U1 C16B 94.5(6) . 1_455 ?
O1 U1 C16B 90.6(2) 2_565 1_455 ?
O1 U1 C16B 89.4(2) . 1_455 ?
O3A U1 C16B 162.6(5) 2_665 1_455 ?
O3A U1 C16B 17.4(5) 1_455 1_455 ?
N3 C1 C2 119.6(5) . . ?
N3 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 C12 123.2(4) . . ?
C5 C4 C12 118.0(4) . . ?
N3 C5 C4 118.1(4) . . ?
N3 C5 C6 119.8(4) . . ?
C4 C5 C6 122.2(4) . . ?
N4 C6 C10 123.4(4) . . ?
N4 C6 C5 117.6(4) . . ?
C10 C6 C5 119.0(4) . . ?
N4 C7 C8 124.3(4) . . ?
N4 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 118.1(5) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C9 C10 C6 118.4(4) . . ?
C9 C10 C11 121.9(4) . . ?
C6 C10 C11 119.8(4) . . ?
N1 C11 C12 121.3(4) . . ?
N1 C11 C10 118.5(4) . . ?
C12 C11 C10 120.2(4) . . ?
N2 C12 C11 121.2(4) . . ?
N2 C12 C4 118.1(4) . . ?
C11 C12 C4 120.7(4) . . ?
N2 C13 C14 121.3(4) . . ?
N2 C13 C16B 109.0(6) . . ?
C14 C13 C16B 129.5(7) . . ?
N2 C13 C16 121.9(5) . . ?
C14 C13 C16 116.8(5) . . ?
N1 C14 C13 121.6(4) . . ?
N1 C14 C15 113.7(4) . . ?
C13 C14 C15 124.6(4) . . ?
O2 C15 O1 127.4(4) . . ?
O2 C15 C14 119.7(4) . . ?
O1 C15 C14 112.7(4) . . ?
O4A C16 O3A 123.6(9) . . ?
O4A C16 C13 119.6(7) . . ?
O3A C16 C13 116.3(7) . . ?
O4A C16 U1 78.7(6) . 1_655 ?
O3A C16 U1 45.0(4) . 1_655 ?
C13 C16 U1 159.2(8) . 1_655 ?
C16 O3A U1 112.6(6) . 1_655 ?
O4B C16B O3B 122.9(10) . . ?
O4B C16B C13 114.6(7) . . ?
O3B C16B C13 122.5(8) . . ?
C13 C16B U1 177.6(18) . 1_655 ?
C14 N1 C11 117.1(4) . . ?
C13 N2 C12 117.2(4) . . ?
C1 N3 C5 123.7(4) . . ?
C1 N3 H3A 120(3) . . ?
C5 N3 H3A 117(3) . . ?
C7 N4 C6 116.1(4) . . ?
C15 O1 U1 138.2(3) . . ?
H1A O1W H1B 116(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
N3 C1 C2 C3 0.9(8) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C2 C3 C4 C12 178.9(4) . . . . ?
C3 C4 C5 N3 1.8(6) . . . . ?
C12 C4 C5 N3 -177.5(4) . . . . ?
C3 C4 C5 C6 -178.6(4) . . . . ?
C12 C4 C5 C6 2.2(6) . . . . ?
N3 C5 C6 N4 -3.1(6) . . . . ?
C4 C5 C6 N4 177.3(4) . . . . ?
N3 C5 C6 C10 177.6(4) . . . . ?
C4 C5 C6 C10 -2.0(6) . . . . ?
N4 C7 C8 C9 0.7(8) . . . . ?
C7 C8 C9 C10 0.1(8) . . . . ?
C8 C9 C10 C6 -0.6(7) . . . . ?
C8 C9 C10 C11 179.5(4) . . . . ?
N4 C6 C10 C9 0.4(7) . . . . ?
C5 C6 C10 C9 179.7(4) . . . . ?
N4 C6 C10 C11 -179.7(4) . . . . ?
C5 C6 C10 C11 -0.4(6) . . . . ?
C9 C10 C11 N1 3.5(6) . . . . ?
C6 C10 C11 N1 -176.4(4) . . . . ?
C9 C10 C11 C12 -177.4(4) . . . . ?
C6 C10 C11 C12 2.7(6) . . . . ?
N1 C11 C12 N2 -4.4(7) . . . . ?
C10 C11 C12 N2 176.5(4) . . . . ?
N1 C11 C12 C4 176.5(4) . . . . ?
C10 C11 C12 C4 -2.6(6) . . . . ?
C3 C4 C12 N2 1.8(7) . . . . ?
C5 C4 C12 N2 -179.0(4) . . . . ?
C3 C4 C12 C11 -179.0(4) . . . . ?
C5 C4 C12 C11 0.2(6) . . . . ?
N2 C13 C14 N1 -4.5(7) . . . . ?
C16B C13 C14 N1 170.4(14) . . . . ?
C16 C13 C14 N1 175.7(11) . . . . ?
N2 C13 C14 C15 173.4(4) . . . . ?
C16B C13 C14 C15 -11.7(15) . . . . ?
C16 C13 C14 C15 -6.4(12) . . . . ?
N1 C14 C15 O2 -77.4(5) . . . . ?
C13 C14 C15 O2 104.6(5) . . . . ?
N1 C14 C15 O1 97.9(5) . . . . ?
C13 C14 C15 O1 -80.2(5) . . . . ?
N2 C13 C16 O4A 160.4(16) . . . . ?
C14 C13 C16 O4A -20(3) . . . . ?
N2 C13 C16 O3A -12(3) . . . . ?
C14 C13 C16 O3A 167.6(15) . . . . ?
N2 C13 C16 U1 11(4) . . . 1_655 ?
C14 C13 C16 U1 -169(3) . . . 1_655 ?
O4A C16 O3A U1 -4(3) . . . 1_655 ?
C13 C16 O3A U1 168.5(13) . . . 1_655 ?
N2 C13 C16B O4B -157.8(18) . . . . ?
C14 C13 C16B O4B 27(3) . . . . ?
N2 C13 C16B O3B 20(3) . . . . ?
C14 C13 C16B O3B -155.7(17) . . . . ?
O4B C16B O3B U1 0(3) . . . 1_655 ?
C13 C16B O3B U1 -177(2) . . . 1_655 ?
O3B C16B O4B U1 0(3) . . . 1_655 ?
C13 C16B O4B U1 177.4(19) . . . 1_655 ?
C13 C14 N1 C11 3.3(6) . . . . ?
C15 C14 N1 C11 -174.8(4) . . . . ?
C12 C11 N1 C14 0.9(6) . . . . ?
C10 C11 N1 C14 -180.0(4) . . . . ?
C14 C13 N2 C12 1.0(6) . . . . ?
C16B C13 N2 C12 -174.8(12) . . . . ?
C16 C13 N2 C12 -179.1(12) . . . . ?
C11 C12 N2 C13 3.2(6) . . . . ?
C4 C12 N2 C13 -177.7(4) . . . . ?
C2 C1 N3 C5 0.7(7) . . . . ?
C4 C5 N3 C1 -2.0(7) . . . . ?
C6 C5 N3 C1 178.3(4) . . . . ?
C8 C7 N4 C6 -0.9(7) . . . . ?
C10 C6 N4 C7 0.3(6) . . . . ?
C5 C6 N4 C7 -179.0(4) . . . . ?
O2 C15 O1 U1 15.1(8) . . . . ?
C14 C15 O1 U1 -159.7(3) . . . . ?

_refine_diff_density_max         1.286
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1491332'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H24 N10 O6 U'
_chemical_formula_weight         978.72

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      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                   9.2837(6)
_cell_length_b                   25.2187(17)
_cell_length_c                   7.4546(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.4780(10)
_cell_angle_gamma                90
_cell_volume                     1737.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3222
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   0.2243
_exptl_transmission_factor_max   0.3504
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    4.739
_shelx_estimated_absorpt_T_min   0.2243
_shelx_estimated_absorpt_T_max   0.3504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2243
_exptl_absorpt_correction_T_max  0.3504
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10864
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4053
_reflns_number_gt                2560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0266P)²+1.1641P] 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         4053
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.5000 0.0000 0.0000 0.02804(8) Uani 1 2 d S . P . .
O1 O 1.5578(3) 0.03426(14) 0.1974(5) 0.0423(9) Uani 1 1 d . . . . .
O2 O 1.2445(3) 0.01428(12) 0.0367(5) 0.0433(10) Uani 1 1 d . . . . .
O3 O 1.3536(3) 0.07973(13) -0.0841(5) 0.0427(9) Uani 1 1 d . . . . .
N1 N 0.6183(4) 0.43159(14) 0.2773(5) 0.0296(9) Uani 1 1 d . . . . .
N2 N 0.7937(4) 0.36601(17) 0.0891(5) 0.0366(10) Uani 1 1 d . . . . .
N5 N 0.5616(4) 0.26788(14) 0.2574(5) 0.0273(9) Uani 1 1 d . . . . .
N3 N 0.1811(5) 0.2058(2) 0.4287(7) 0.0560(13) Uani 1 1 d . . . . .
N4 N 0.4202(4) 0.14239(16) 0.3861(6) 0.0428(11) Uani 1 1 d . . . . .
C1 C 1.2434(5) 0.06183(18) -0.0149(7) 0.0319(11) Uani 1 1 d . . . . .
C2 C 1.1195(4) 0.09660(17) 0.0133(6) 0.0259(10) Uani 1 1 d . . . . .
C3 C 1.1230(5) 0.14978(19) -0.0251(7) 0.0348(13) Uani 1 1 d . . . . .
H3 H 1.2010 0.1634 -0.0797 0.042 Uiso 1 1 calc R U . . .
C4 C 1.0132(5) 0.18356(17) 0.0157(7) 0.0331(11) Uani 1 1 d . . . . .
H4 H 1.0187 0.2195 -0.0109 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8944(4) 0.16409(17) 0.0963(6) 0.0238(10) Uani 1 1 d . . . . .
C6 C 0.8892(4) 0.10963(18) 0.1273(7) 0.0303(11) Uani 1 1 d . . . . .
H6 H 0.8089 0.0953 0.1752 0.036 Uiso 1 1 calc R U . . .
C7 C 0.9998(5) 0.07666(17) 0.0886(7) 0.0328(11) Uani 1 1 d . . . . .
H7 H 0.9944 0.0406 0.1133 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7795(4) 0.20029(18) 0.1500(6) 0.0260(10) Uani 1 1 d . . . . .
C11 C 0.6528(4) 0.18037(18) 0.2110(6) 0.0270(10) Uani 1 1 d . . . . .
H11 H 0.6376 0.1440 0.2158 0.032 Uiso 1 1 calc R U . . .
C30 C 0.5492(4) 0.21544(18) 0.2647(6) 0.0260(10) Uani 1 1 d . . . . .
C10 C 0.6822(5) 0.28718(18) 0.1974(6) 0.0257(10) Uani 1 1 d . . . . .
C9 C 0.7928(5) 0.25507(17) 0.1442(6) 0.0264(10) Uani 1 1 d . . . . .
H9 H 0.8754 0.2703 0.1049 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6957(4) 0.34569(17) 0.1888(6) 0.0258(10) Uani 1 1 d . . . . .
C17 C 0.6102(4) 0.37882(17) 0.2852(6) 0.0253(10) Uani 1 1 d . . . . .
H17 H 0.5452 0.3635 0.3574 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7094(6) 0.4512(2) 0.1652(7) 0.0423(13) Uani 1 1 d . . . . .
H18 H 0.7136 0.4876 0.1475 0.051 Uiso 1 1 calc R U . . .
C19 C 0.7961(6) 0.4187(2) 0.0763(7) 0.0449(14) Uani 1 1 d . . . . .
H19 H 0.8602 0.4341 0.0030 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4177(5) 0.19329(19) 0.3386(6) 0.0302(11) Uani 1 1 d . . . . .
C13 C 0.3030(6) 0.1247(2) 0.4572(8) 0.0525(15) Uani 1 1 d . . . . .
H13 H 0.3010 0.0895 0.4939 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1858(6) 0.1559(2) 0.4787(8) 0.0493(15) Uani 1 1 d . . . . .
H14 H 0.1073 0.1414 0.5301 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2977(5) 0.2243(2) 0.3600(8) 0.0444(15) Uani 1 1 d . . . . .
H15 H 0.2989 0.2597 0.3247 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.746(3) 3_855 ?
U1 O1 1.746(3) . ?
U1 O2 2.440(3) . ?
U1 O2 2.440(3) 3_855 ?
U1 O3 2.474(3) 3_855 ?
U1 O3 2.474(3) . ?
U1 N1 2.699(3) 4_665 ?
U1 N1 2.699(3) 2_745 ?
U1 C1 2.840(4) 3_855 ?
O2 C1 1.259(5) . ?
O3 C1 1.271(5) . ?
N1 C17 1.334(5) . ?
N1 C18 1.339(6) . ?
N1 U1 2.700(3) 2_755 ?
N2 C16 1.331(5) . ?
N2 C19 1.332(6) . ?
N5 C30 1.329(6) . ?
N5 C10 1.337(6) . ?
N3 C14 1.313(7) . ?
N3 C15 1.326(6) . ?
N4 C12 1.331(6) . ?
N4 C13 1.332(6) . ?
C1 C2 1.478(6) . ?
C2 C3 1.372(6) . ?
C2 C7 1.386(6) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(6) . ?
C5 C8 1.488(5) . ?
C6 C7 1.373(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.388(6) . ?
C8 C11 1.394(6) . ?
C11 C30 1.393(6) . ?
C11 H11 0.9300 . ?
C30 C12 1.494(6) . ?
C10 C9 1.394(6) . ?
C10 C16 1.483(6) . ?
C9 H9 0.9300 . ?
C16 C17 1.398(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C12 C15 1.383(6) . ?
C13 C14 1.364(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.0 3_855 . ?
O1 U1 O2 86.78(14) 3_855 . ?
O1 U1 O2 93.22(14) . . ?
O1 U1 O2 93.22(14) 3_855 3_855 ?
O1 U1 O2 86.78(14) . 3_855 ?
O2 U1 O2 180.00(14) . 3_855 ?
O1 U1 O3 85.90(14) 3_855 3_855 ?
O1 U1 O3 94.10(14) . 3_855 ?
O2 U1 O3 127.44(10) . 3_855 ?
O2 U1 O3 52.56(10) 3_855 3_855 ?
O1 U1 O3 94.10(14) 3_855 . ?
O1 U1 O3 85.90(14) . . ?
O2 U1 O3 52.56(10) . . ?
O2 U1 O3 127.44(10) 3_855 . ?
O3 U1 O3 180.00(9) 3_855 . ?
O1 U1 N1 84.74(14) 3_855 4_665 ?
O1 U1 N1 95.26(14) . 4_665 ?
O2 U1 N1 115.57(11) . 4_665 ?
O2 U1 N1 64.43(11) 3_855 4_665 ?
O3 U1 N1 115.42(10) 3_855 4_665 ?
O3 U1 N1 64.58(10) . 4_665 ?
O1 U1 N1 95.26(14) 3_855 2_745 ?
O1 U1 N1 84.74(14) . 2_745 ?
O2 U1 N1 64.43(11) . 2_745 ?
O2 U1 N1 115.57(11) 3_855 2_745 ?
O3 U1 N1 64.58(10) 3_855 2_745 ?
O3 U1 N1 115.42(10) . 2_745 ?
N1 U1 N1 180.00(18) 4_665 2_745 ?
O1 U1 C1 87.16(14) 3_855 3_855 ?
O1 U1 C1 92.84(14) . 3_855 ?
O2 U1 C1 153.79(11) . 3_855 ?
O2 U1 C1 26.21(11) 3_855 3_855 ?
O3 U1 C1 26.55(11) 3_855 3_855 ?
O3 U1 C1 153.45(11) . 3_855 ?
N1 U1 C1 89.20(12) 4_665 3_855 ?
N1 U1 C1 90.80(12) 2_745 3_855 ?
C1 O2 U1 94.9(3) . . ?
C1 O3 U1 93.0(3) . . ?
C17 N1 C18 115.9(4) . . ?
C17 N1 U1 125.6(3) . 2_755 ?
C18 N1 U1 117.8(3) . 2_755 ?
C16 N2 C19 116.2(4) . . ?
C30 N5 C10 117.0(4) . . ?
C14 N3 C15 116.2(5) . . ?
C12 N4 C13 115.7(4) . . ?
O2 C1 O3 118.6(4) . . ?
O2 C1 C2 120.3(4) . . ?
O3 C1 C2 121.0(4) . . ?
C3 C2 C7 118.3(4) . . ?
C3 C2 C1 121.1(4) . . ?
C7 C2 C1 120.5(4) . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 117.4(4) . . ?
C6 C5 C8 121.5(4) . . ?
C4 C5 C8 121.1(4) . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 C11 116.7(4) . . ?
C9 C8 C5 122.3(4) . . ?
C11 C8 C5 121.0(4) . . ?
C30 C11 C8 119.5(4) . . ?
C30 C11 H11 120.3 . . ?
C8 C11 H11 120.3 . . ?
N5 C30 C11 123.7(4) . . ?
N5 C30 C12 117.6(4) . . ?
C11 C30 C12 118.6(4) . . ?
N5 C10 C9 123.1(4) . . ?
N5 C10 C16 117.0(4) . . ?
C9 C10 C16 119.9(4) . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C16 C17 120.6(4) . . ?
N2 C16 C10 118.2(4) . . ?
C17 C16 C10 121.2(4) . . ?
N1 C17 C16 122.4(4) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N1 C18 C19 121.2(5) . . ?
N1 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
N2 C19 C18 123.4(4) . . ?
N2 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
N4 C12 C15 120.6(4) . . ?
N4 C12 C30 117.7(4) . . ?
C15 C12 C30 121.7(4) . . ?
N4 C13 C14 123.1(6) . . ?
N4 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
N3 C14 C13 121.6(5) . . ?
N3 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
N3 C15 C12 122.8(5) . . ?
N3 C15 H15 118.6 . . ?
C12 C15 H15 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O2 C1 O3 9.6(5) . . . . ?
U1 O2 C1 C2 -167.3(4) . . . . ?
U1 O3 C1 O2 -9.5(5) . . . . ?
U1 O3 C1 C2 167.4(4) . . . . ?
O2 C1 C2 C3 173.2(5) . . . . ?
O3 C1 C2 C3 -3.6(8) . . . . ?
O2 C1 C2 C7 -3.2(7) . . . . ?
O3 C1 C2 C7 180.0(5) . . . . ?
C7 C2 C3 C4 2.3(8) . . . . ?
C1 C2 C3 C4 -174.2(5) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 -2.3(7) . . . . ?
C3 C4 C5 C8 176.7(5) . . . . ?
C4 C5 C6 C7 3.3(7) . . . . ?
C8 C5 C6 C7 -175.7(4) . . . . ?
C5 C6 C7 C2 -1.5(8) . . . . ?
C3 C2 C7 C6 -1.3(7) . . . . ?
C1 C2 C7 C6 175.2(5) . . . . ?
C6 C5 C8 C9 170.6(5) . . . . ?
C4 C5 C8 C9 -8.3(7) . . . . ?
C6 C5 C8 C11 -8.7(7) . . . . ?
C4 C5 C8 C11 172.4(5) . . . . ?
C9 C8 C11 C30 -1.0(6) . . . . ?
C5 C8 C11 C30 178.3(4) . . . . ?
C10 N5 C30 C11 -1.1(7) . . . . ?
C10 N5 C30 C12 177.6(4) . . . . ?
C8 C11 C30 N5 1.8(7) . . . . ?
C8 C11 C30 C12 -176.9(4) . . . . ?
C30 N5 C10 C9 -0.3(7) . . . . ?
C30 N5 C10 C16 179.8(4) . . . . ?
C11 C8 C9 C10 -0.2(6) . . . . ?
C5 C8 C9 C10 -179.5(4) . . . . ?
N5 C10 C9 C8 0.9(7) . . . . ?
C16 C10 C9 C8 -179.2(4) . . . . ?
C19 N2 C16 C17 -5.2(7) . . . . ?
C19 N2 C16 C10 176.0(4) . . . . ?
N5 C10 C16 N2 -163.2(4) . . . . ?
C9 C10 C16 N2 16.9(7) . . . . ?
N5 C10 C16 C17 18.0(6) . . . . ?
C9 C10 C16 C17 -161.9(4) . . . . ?
C18 N1 C17 C16 2.7(7) . . . . ?
U1 N1 C17 C16 -167.7(3) 2_755 . . . ?
N2 C16 C17 N1 2.5(7) . . . . ?
C10 C16 C17 N1 -178.8(4) . . . . ?
C17 N1 C18 C19 -5.0(8) . . . . ?
U1 N1 C18 C19 166.2(4) 2_755 . . . ?
C16 N2 C19 C18 3.0(8) . . . . ?
N1 C18 C19 N2 2.3(9) . . . . ?
C13 N4 C12 C15 -1.4(7) . . . . ?
C13 N4 C12 C30 177.7(4) . . . . ?
N5 C30 C12 N4 -164.4(4) . . . . ?
C11 C30 C12 N4 14.3(6) . . . . ?
N5 C30 C12 C15 14.7(7) . . . . ?
C11 C30 C12 C15 -166.6(5) . . . . ?
C12 N4 C13 C14 1.0(8) . . . . ?
C15 N3 C14 C13 -1.4(9) . . . . ?
N4 C13 C14 N3 0.5(10) . . . . ?
C14 N3 C15 C12 1.0(9) . . . . ?
N4 C12 C15 N3 0.5(8) . . . . ?
C30 C12 C15 N3 -178.6(5) . . . . ?

_refine_diff_density_max         1.107
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.108

