# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Th(NO3)6mim2
_database_code_depnum_ccdc_archive 'CCDC 1968006'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Smetana'
;Stockholm University
Sweden
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-03-10 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            'C12 H22 N10 O18 Th'
_chemical_formula_weight         826.43

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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   9.8581(4)
_cell_length_b                   18.7550(8)
_cell_length_c                   14.3424(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2651.75(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7629
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.15

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    5.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5017
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Bruker AXScale'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39160
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         29.30
_reflns_number_total             3612
_reflns_number_gt                2343
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_theta_full        25.242
_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
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0159P)²+1.4660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3612
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0390
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.003
_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
Th Th -1.5000 1.23285(2) -0.2500 0.01514(4) Uani 1 2 d S T P . .
O1 O -1.5977(2) 1.16874(12) -0.10687(17) 0.0214(5) Uani 1 1 d . . . . .
O2 O -1.7407(2) 1.23394(12) -0.18384(18) 0.0205(5) Uani 1 1 d . . . . .
O3 O -1.8065(2) 1.17793(14) -0.05801(19) 0.0315(6) Uani 1 1 d . . . . .
O4 O -1.3236(2) 1.20852(13) -0.12092(19) 0.0229(6) Uani 1 1 d . . . . .
O5 O -1.3735(2) 1.11879(12) -0.20881(18) 0.0210(5) Uani 1 1 d . . . . .
O6 O -1.2188(3) 1.10743(15) -0.1019(2) 0.0375(7) Uani 1 1 d . . . . .
O7 O -1.4698(2) 1.31858(12) -0.38856(17) 0.0218(6) Uani 1 1 d . . . . .
O8 O -1.5908(2) 1.41500(12) -0.40965(18) 0.0246(4) Uani 1 1 d . . . . .
O9 O -1.6343(2) 1.34357(12) -0.29388(19) 0.0246(4) Uani 1 1 d . . . . .
N1 N -1.6578(3) 0.95331(15) -0.0971(2) 0.0195(6) Uani 1 1 d . . . . .
N3 N -1.5090(3) 0.86974(14) -0.1141(2) 0.0230(6) Uani 1 1 d . . . . .
N4 N -1.7194(3) 1.19260(15) -0.1136(2) 0.0212(7) Uani 1 1 d . . . . .
N5 N -1.3000(3) 1.14381(14) -0.1410(2) 0.0194(6) Uani 1 1 d . . . . .
N6 N -1.5658(3) 1.36119(14) -0.3660(2) 0.0211(7) Uani 1 1 d . . . . .
C2 C -1.6387(3) 0.88360(19) -0.0945(3) 0.0222(8) Uani 1 1 d . . . . .
H2A H -1.7062 0.8490 -0.0809 0.027 Uiso 1 1 calc R U . . .
C4 C -1.4444(4) 0.93350(19) -0.1301(3) 0.0269(8) Uani 1 1 d . . . . .
H4A H -1.3514 0.9396 -0.1455 0.032 Uiso 1 1 calc R U . . .
C5 C -1.5369(3) 0.9858(2) -0.1198(3) 0.0275(9) Uani 1 1 d . . . . .
H5A H -1.5217 1.0355 -0.1269 0.033 Uiso 1 1 calc R U . . .
C6 C -1.7872(3) 0.99063(18) -0.0796(3) 0.0243(8) Uani 1 1 d . . . . .
H6A H -1.7702 1.0327 -0.0395 0.029 Uiso 1 1 calc R U . . .
H6B H -1.8495 0.9583 -0.0457 0.029 Uiso 1 1 calc R U . . .
C7 C -1.8541(3) 1.01474(19) -0.1697(3) 0.0267(8) Uani 1 1 d . . . . .
H7A H -1.9398 1.0389 -0.1554 0.040 Uiso 1 1 calc R U . . .
H7B H -1.8720 0.9732 -0.2092 0.040 Uiso 1 1 calc R U . . .
H7C H -1.7937 1.0477 -0.2026 0.040 Uiso 1 1 calc R U . . .
C8 C -1.4455(4) 0.7989(2) -0.1164(3) 0.0307(9) Uani 1 1 d . . . . .
H8A H -1.5089 0.7635 -0.0914 0.046 Uiso 1 1 calc R U . . .
H8B H -1.3629 0.7994 -0.0784 0.046 Uiso 1 1 calc R U . . .
H8C H -1.4224 0.7866 -0.1809 0.046 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
Th O9 2.542(2) . ?
Th O9 2.542(2) 3_254 ?
Th O5 2.545(2) 3_254 ?
Th O5 2.546(2) . ?
Th O2 2.556(2) 3_254 ?
Th O2 2.556(2) . ?
Th O1 2.566(2) 3_254 ?
Th O1 2.566(2) . ?
Th O7 2.574(2) . ?
Th O7 2.574(2) 3_254 ?
Th O4 2.580(3) . ?
Th O4 2.580(3) 3_254 ?
O1 N4 1.285(3) . ?
O2 N4 1.288(4) . ?
O3 N4 1.204(4) . ?
O4 N5 1.269(3) . ?
O5 N5 1.300(4) . ?
O6 N5 1.192(3) . ?
O7 N6 1.280(3) . ?
O8 N6 1.213(3) . ?
O9 N6 1.279(4) . ?
N1 C2 1.321(4) . ?
N1 C5 1.378(4) . ?
N1 C6 1.476(4) . ?
N3 C2 1.334(4) . ?
N3 C4 1.374(4) . ?
N3 C8 1.469(4) . ?
C4 C5 1.348(5) . ?
C6 C7 1.520(5) . ?

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
O9 Th O9 70.44(10) . 3_254 ?
O9 Th O5 111.97(7) . 3_254 ?
O9 Th O5 177.60(8) 3_254 3_254 ?
O9 Th O5 177.60(7) . . ?
O9 Th O5 111.97(7) 3_254 . ?
O5 Th O5 65.63(10) 3_254 . ?
O9 Th O2 112.65(8) . 3_254 ?
O9 Th O2 66.54(8) 3_254 3_254 ?
O5 Th O2 112.04(7) 3_254 3_254 ?
O5 Th O2 68.79(7) . 3_254 ?
O9 Th O2 66.54(8) . . ?
O9 Th O2 112.65(8) 3_254 . ?
O5 Th O2 68.79(7) 3_254 . ?
O5 Th O2 112.04(7) . . ?
O2 Th O2 179.08(10) 3_254 . ?
O9 Th O1 112.34(8) . 3_254 ?
O9 Th O1 112.67(8) 3_254 3_254 ?
O5 Th O1 66.69(7) 3_254 3_254 ?
O5 Th O1 66.93(8) . 3_254 ?
O2 Th O1 50.09(7) 3_254 3_254 ?
O2 Th O1 130.47(7) . 3_254 ?
O9 Th O1 112.67(8) . . ?
O9 Th O1 112.34(8) 3_254 . ?
O5 Th O1 66.93(8) 3_254 . ?
O5 Th O1 66.69(7) . . ?
O2 Th O1 130.47(7) 3_254 . ?
O2 Th O1 50.09(7) . . ?
O1 Th O1 124.12(10) 3_254 . ?
O9 Th O7 50.11(7) . . ?
O9 Th O7 67.70(8) 3_254 . ?
O5 Th O7 113.74(8) 3_254 . ?
O5 Th O7 130.36(7) . . ?
O2 Th O7 66.47(7) 3_254 . ?
O2 Th O7 112.91(7) . . ?
O1 Th O7 68.39(7) 3_254 . ?
O1 Th O7 162.51(7) . . ?
O9 Th O7 67.70(8) . 3_254 ?
O9 Th O7 50.11(7) 3_254 3_254 ?
O5 Th O7 130.36(7) 3_254 3_254 ?
O5 Th O7 113.74(8) . 3_254 ?
O2 Th O7 112.91(7) 3_254 3_254 ?
O2 Th O7 66.47(7) . 3_254 ?
O1 Th O7 162.51(7) 3_254 3_254 ?
O1 Th O7 68.39(7) . 3_254 ?
O7 Th O7 102.67(10) . 3_254 ?
O9 Th O4 132.30(8) . . ?
O9 Th O4 67.41(8) 3_254 . ?
O5 Th O4 110.36(8) 3_254 . ?
O5 Th O4 49.82(8) . . ?
O2 Th O4 69.04(8) 3_254 . ?
O2 Th O4 111.14(8) . . ?
O1 Th O4 103.78(8) 3_254 . ?
O1 Th O4 66.17(7) . . ?
O7 Th O4 125.91(7) . . ?
O7 Th O4 68.56(7) 3_254 . ?
O9 Th O4 67.41(8) . 3_254 ?
O9 Th O4 132.30(8) 3_254 3_254 ?
O5 Th O4 49.83(8) 3_254 3_254 ?
O5 Th O4 110.36(8) . 3_254 ?
O2 Th O4 111.14(8) 3_254 3_254 ?
O2 Th O4 69.04(8) . 3_254 ?
O1 Th O4 66.17(7) 3_254 3_254 ?
O1 Th O4 103.78(8) . 3_254 ?
O7 Th O4 68.56(7) . 3_254 ?
O7 Th O4 125.91(7) 3_254 3_254 ?
O4 Th O4 159.63(11) . 3_254 ?
N4 O1 Th 97.29(19) . . ?
N4 O2 Th 97.73(17) . . ?
N5 O4 Th 97.47(19) . . ?
N5 O5 Th 98.24(17) . . ?
N6 O7 Th 96.27(18) . . ?
N6 O9 Th 97.83(17) . . ?
C2 N1 C5 108.7(3) . . ?
C2 N1 C6 126.0(3) . . ?
C5 N1 C6 125.3(3) . . ?
C2 N3 C4 108.0(3) . . ?
C2 N3 C8 126.1(3) . . ?
C4 N3 C8 125.9(3) . . ?
O3 N4 O1 122.4(3) . . ?
O3 N4 O2 122.7(3) . . ?
O1 N4 O2 114.9(3) . . ?
O3 N4 Th 178.5(2) . . ?
O1 N4 Th 57.68(16) . . ?
O2 N4 Th 57.21(15) . . ?
O6 N5 O4 124.3(3) . . ?
O6 N5 O5 121.3(3) . . ?
O4 N5 O5 114.4(3) . . ?
O6 N5 Th 176.9(2) . . ?
O4 N5 Th 57.91(16) . . ?
O5 N5 Th 56.53(14) . . ?
O8 N6 O9 121.7(3) . . ?
O8 N6 O7 122.7(3) . . ?
O9 N6 O7 115.7(3) . . ?
O8 N6 Th 177.1(2) . . ?
O9 N6 Th 57.16(15) . . ?
O7 N6 Th 58.60(15) . . ?
N1 C2 N3 108.9(3) . . ?
C5 C4 N3 107.6(3) . . ?
C4 C5 N1 106.8(3) . . ?
N1 C6 C7 111.8(3) . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_UO2(NO3)2mim2
_database_code_depnum_ccdc_archive 'CCDC 1968011'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Smetana'
;Stockholm University
Sweden
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H12 N6 O8 U'
_chemical_formula_weight         558.27

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                   7.5785(3)
_cell_length_b                   7.5951(3)
_cell_length_c                   7.6538(3)
_cell_angle_alpha                117.032(2)
_cell_angle_beta                 102.909(2)
_cell_angle_gamma                92.179(2)
_cell_volume                     377.53(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6796
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.59

_exptl_crystal_description       Irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_F_000             258
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    10.801
_shelx_estimated_absorpt_T_min   0.357
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4833
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Bruker AXScale'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12243
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.794
_diffrn_reflns_theta_max         30.747
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2327
_reflns_number_gt                2327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2327
_refine_ls_number_parameters     107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0352
_refine_ls_wR_factor_gt          0.0352
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.5000 0.5000 0.5000 0.01520(4) Uani 1 2 d S . P . .
O1 O 0.3724(2) 0.6719(3) 0.4544(3) 0.0242(4) Uani 1 1 d . . . . .
O2 O 0.3313(3) 0.5293(3) 0.7573(3) 0.0266(4) Uani 1 1 d . . . . .
O3 O 0.5823(3) 0.7344(3) 0.8769(3) 0.0311(4) Uani 1 1 d . . . . .
N3 N 0.0385(3) -0.0346(3) 0.2585(3) 0.0205(4) Uani 1 1 d . . . . .
N1 N 0.2173(3) 0.2486(3) 0.3649(3) 0.0212(4) Uani 1 1 d . . . . .
N4 N 0.4458(3) 0.6677(3) 0.9141(3) 0.0253(5) Uani 1 1 d . . . . .
O4 O 0.4273(3) 0.7297(4) 1.0836(3) 0.0425(5) Uani 1 1 d . . . . .
C2 C 0.2103(3) 0.0632(4) 0.3372(4) 0.0226(5) Uani 1 1 d . . . . .
H2A H 0.3145 0.0067 0.3692 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0384(3) 0.2695(4) 0.2987(4) 0.0225(5) Uani 1 1 d . . . . .
H5A H -0.0006 0.3873 0.2998 0.027 Uiso 1 1 calc R U . . .
C4 C -0.0732(4) 0.0946(4) 0.2318(4) 0.0251(5) Uani 1 1 d . . . . .
H4A H -0.2026 0.0671 0.1774 0.030 Uiso 1 1 calc R U . . .
C6 C -0.0205(4) -0.2422(4) 0.2058(5) 0.0317(6) Uani 1 1 d . . . . .
H6A H 0.0872 -0.3037 0.2305 0.048 Uiso 1 1 calc R U . . .
H6B H -0.0887 -0.3168 0.0616 0.048 Uiso 1 1 calc R U . . .
H6C H -0.0996 -0.2454 0.2899 0.048 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 1.7664(18) 2_666 ?
U1 O1 1.7664(18) . ?
U1 N1 2.492(2) . ?
U1 N1 2.492(2) 2_666 ?
U1 O2 2.5124(18) 2_666 ?
U1 O2 2.5124(18) . ?
U1 O3 2.5145(19) . ?
U1 O3 2.5145(19) 2_666 ?
O2 N4 1.271(3) . ?
O3 N4 1.277(3) . ?
N3 C2 1.334(3) . ?
N3 C4 1.375(3) . ?
N3 C6 1.462(3) . ?
N1 C2 1.323(3) . ?
N1 C5 1.380(3) . ?
N4 O4 1.207(3) . ?
C5 C4 1.358(3) . ?

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 2_666 . ?
O1 U1 N1 88.65(8) 2_666 . ?
O1 U1 N1 91.35(8) . . ?
O1 U1 N1 91.35(8) 2_666 2_666 ?
O1 U1 N1 88.65(8) . 2_666 ?
N1 U1 N1 180.0 . 2_666 ?
O1 U1 O2 88.66(7) 2_666 2_666 ?
O1 U1 O2 91.34(7) . 2_666 ?
N1 U1 O2 115.20(6) . 2_666 ?
N1 U1 O2 64.80(6) 2_666 2_666 ?
O1 U1 O2 91.34(7) 2_666 . ?
O1 U1 O2 88.66(7) . . ?
N1 U1 O2 64.80(6) . . ?
N1 U1 O2 115.20(6) 2_666 . ?
O2 U1 O2 180.0 2_666 . ?
O1 U1 O3 89.89(8) 2_666 . ?
O1 U1 O3 90.11(8) . . ?
N1 U1 O3 115.16(6) . . ?
N1 U1 O3 64.84(6) 2_666 . ?
O2 U1 O3 129.57(6) 2_666 . ?
O2 U1 O3 50.43(6) . . ?
O1 U1 O3 90.11(8) 2_666 2_666 ?
O1 U1 O3 89.89(8) . 2_666 ?
N1 U1 O3 64.84(6) . 2_666 ?
N1 U1 O3 115.16(6) 2_666 2_666 ?
O2 U1 O3 50.43(6) 2_666 2_666 ?
O2 U1 O3 129.57(6) . 2_666 ?
O3 U1 O3 180.0 . 2_666 ?
C2 N3 C4 107.3(2) . . ?
C2 N3 C6 126.5(2) . . ?
C4 N3 C6 126.1(2) . . ?
C2 N1 C5 105.7(2) . . ?
C2 N1 U1 126.16(17) . . ?
C5 N1 U1 128.08(16) . . ?
O4 N4 O2 122.7(2) . . ?
O4 N4 O3 123.0(2) . . ?
O2 N4 O3 114.3(2) . . ?
N1 C2 N3 111.5(2) . . ?
C4 C5 N1 109.1(2) . . ?
C5 C4 N3 106.3(2) . . ?

_refine_diff_density_max         0.900
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.126

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_UO2(NO3)2(Him)2
_database_code_depnum_ccdc_archive 'CCDC 1968010'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Smetana'
;Stockholm University
Sweden
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_exptl_crystal_recrystallization_method ?
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H8 N6 O8 U'
_chemical_formula_weight         530.21

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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.1942(3)
_cell_length_b                   5.8616(2)
_cell_length_c                   12.1915(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6780(10)
_cell_angle_gamma                90
_cell_volume                     656.75(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      35.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    12.410
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3248
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28119
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         35.072
_diffrn_reflns_theta_full        25.242
_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             2901
_reflns_number_gt                2275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0208P)²+0.4103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2901
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0130
_refine_ls_wR_factor_ref         0.0390
_refine_ls_wR_factor_gt          0.0357
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.500000 0.500000 0.500000 0.01160(3) Uani 1 2 d S . P . .
O3 O 0.28086(14) 0.7017(2) 0.41950(11) 0.0204(2) Uani 1 1 d . . . . .
O2 O 0.47679(14) 0.7379(2) 0.32888(11) 0.0216(3) Uani 1 1 d . . . . .
O1 O 0.52041(14) 0.7437(2) 0.58412(11) 0.0196(2) Uani 1 1 d . . . . .
O4 O 0.28023(17) 0.9155(3) 0.27319(13) 0.0294(3) Uani 1 1 d . . . . .
N4 N 0.34286(17) 0.7901(3) 0.33785(13) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.26429(16) 0.3901(3) 0.58236(13) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.1749(3) 0.5096(3) 0.6423(2) 0.0269(4) Uani 1 1 d . . . . .
H2 H 0.192580 0.661457 0.666509 0.032 Uiso 1 1 calc R U . . .
N3 N 0.0561(2) 0.3892(3) 0.66465(17) 0.0324(4) Uani 1 1 d . . . . .
H3 H -0.007(4) 0.445(6) 0.694(3) 0.039 Uiso 1 1 d . U . . .
C5 C 0.1975(2) 0.1809(4) 0.56729(19) 0.0283(4) Uani 1 1 d . . . . .
H5 H 0.236262 0.056769 0.527441 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0686(2) 0.1798(4) 0.6179(2) 0.0326(5) Uani 1 1 d . . . . .
H4 H 0.000768 0.057762 0.620345 0.039 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 1.7655(13) . ?
U1 O1 1.7655(13) 3_666 ?
U1 N1 2.4994(15) . ?
U1 N1 2.4994(15) 3_666 ?
U1 O3 2.5110(13) 3_666 ?
U1 O3 2.5110(13) . ?
U1 O2 2.5132(13) . ?
U1 O2 2.5132(13) 3_666 ?
O3 N4 1.272(2) . ?
O2 N4 1.277(2) . ?
O4 N4 1.211(2) . ?
N1 C2 1.318(3) . ?
N1 C5 1.381(2) . ?
C2 N3 1.335(3) . ?
N3 C4 1.360(3) . ?
C5 C4 1.352(3) . ?

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_666 ?
O1 U1 N1 93.09(6) . . ?
O1 U1 N1 86.91(6) 3_666 . ?
O1 U1 N1 86.91(6) . 3_666 ?
O1 U1 N1 93.09(6) 3_666 3_666 ?
N1 U1 N1 180.0 . 3_666 ?
O1 U1 O3 94.80(5) . 3_666 ?
O1 U1 O3 85.20(5) 3_666 3_666 ?
N1 U1 O3 114.63(5) . 3_666 ?
N1 U1 O3 65.36(5) 3_666 3_666 ?
O1 U1 O3 85.20(5) . . ?
O1 U1 O3 94.80(5) 3_666 . ?
N1 U1 O3 65.37(5) . . ?
N1 U1 O3 114.63(5) 3_666 . ?
O3 U1 O3 180.0 3_666 . ?
O1 U1 O2 92.19(5) . . ?
O1 U1 O2 87.81(5) 3_666 . ?
N1 U1 O2 115.02(5) . . ?
N1 U1 O2 64.98(5) 3_666 . ?
O3 U1 O2 129.30(4) 3_666 . ?
O3 U1 O2 50.70(4) . . ?
O1 U1 O2 87.81(5) . 3_666 ?
O1 U1 O2 92.19(5) 3_666 3_666 ?
N1 U1 O2 64.98(5) . 3_666 ?
N1 U1 O2 115.02(5) 3_666 3_666 ?
O3 U1 O2 50.70(4) 3_666 3_666 ?
O3 U1 O2 129.30(4) . 3_666 ?
O2 U1 O2 180.0 . 3_666 ?
O1 U1 N4 92.04(5) . 3_666 ?
N4 O3 U1 97.17(10) . . ?
N4 O2 U1 96.93(10) . . ?
O4 N4 O3 122.77(16) . . ?
O4 N4 O2 122.08(16) . . ?
O3 N4 O2 115.15(14) . . ?
C2 N1 C5 105.29(16) . . ?
C2 N1 U1 130.41(13) . . ?
C5 N1 U1 124.24(12) . . ?
N1 C2 N3 111.06(18) . . ?
C2 N3 C4 108.19(17) . . ?
C4 C5 N1 109.62(18) . . ?
C5 C4 N3 105.84(18) . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -1.818
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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_Th(NO3)5(mim)2mimHim
_database_code_depnum_ccdc_archive 'CCDC 1968008'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Smetana'
;Stockholm University
Sweden
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H25 N13 O15 Th'
_chemical_formula_weight         871.53

# start Validation Reply Form
_vrf_PLAT910_ThNO35mim2mimHim    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note 
RESPONSE: The area was measured, but reflections could 
not be detected
;
# end Validation Reply Form  

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'
Th Th -7.2400 8.8979 '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                   15.7287(13)
_cell_length_b                   12.9810(10)
_cell_length_c                   14.2585(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.8468(17)
_cell_angle_gamma                90
_cell_volume                     2876.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9522
_cell_measurement_theta_min      4.24
_cell_measurement_theta_max      28.11

_exptl_crystal_description       Polyhedral
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.276
_shelx_estimated_absorpt_T_min   0.467
_shelx_estimated_absorpt_T_max   0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4835
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker AXScale'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13530
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.276
_diffrn_reflns_theta_max         28.122
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3485
_reflns_number_gt                3344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0245P)²+2.3435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3485
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0401
_refine_ls_wR_factor_gt          0.0397
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Th Th 0.5000 0.19208(2) 0.2500 0.01061(4) Uani 1 2 d S T P . .
O4 O 0.41775(10) 0.27636(12) 0.10059(10) 0.0172(3) Uani 1 1 d . . . . .
O3 O 0.54351(10) 0.21841(12) 0.08417(10) 0.0159(3) Uani 1 1 d . . . . .
O5 O 0.46401(12) 0.29436(13) -0.03512(12) 0.0242(4) Uani 1 1 d . . . . .
O6 O 0.42792(10) 0.06351(12) 0.12231(10) 0.0164(3) Uani 1 1 d . . . . .
O7 O 0.55846(10) 0.02631(11) 0.18348(10) 0.0158(3) Uani 1 1 d . . . . .
O8 O 0.48716(11) -0.07717(13) 0.07974(11) 0.0244(3) Uani 1 1 d . . . . .
O1 O 0.55783(10) 0.37390(12) 0.21797(11) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.5000 0.51997(17) 0.2500 0.0301(6) Uani 1 2 d S T P . .
N7 N 0.33144(12) 0.18786(13) 0.24559(13) 0.0151(4) Uani 1 1 d . . . . .
N9 N 0.19859(12) 0.22736(16) 0.26481(13) 0.0186(4) Uani 1 1 d . . . . .
N14 N 0.47460(12) 0.26386(14) 0.04645(12) 0.0159(3) Uani 1 1 d . . . . .
N15 N 0.49093(12) 0.00121(14) 0.12639(12) 0.0149(3) Uani 1 1 d . . . . .
N13 N 0.5000 0.4267(2) 0.2500 0.0175(5) Uani 1 2 d S T P . .
N1 N 0.75208(12) 0.51457(14) -0.03887(12) 0.0168(4) Uani 1 1 d . . . . .
N3 N 0.73706(14) 0.35107(16) -0.01153(15) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.749(5) 0.298(4) -0.011(5) 0.037 Uiso 0.5 1 d . U P . .
C8 C 0.28135(14) 0.25781(17) 0.27664(15) 0.0172(4) Uani 1 1 d . . . . .
H8A H 0.3013 0.3218 0.3040 0.021 Uiso 1 1 calc R U . . .
C10 C 0.19451(15) 0.13198(19) 0.22361(17) 0.0236(5) Uani 1 1 d . . . . .
H10A H 0.1446 0.0908 0.2066 0.028 Uiso 1 1 calc R U . . .
C11 C 0.27624(15) 0.10806(19) 0.21194(17) 0.0226(5) Uani 1 1 d . . . . .
H11A H 0.2932 0.0460 0.1848 0.027 Uiso 1 1 calc R U . . .
C12 C 0.12580(17) 0.2855(2) 0.2898(2) 0.0299(6) Uani 1 1 d . . . . .
H12A H 0.1469 0.3478 0.3246 0.045 Uiso 1 1 calc R U . . .
H12B H 0.0944 0.2428 0.3297 0.045 Uiso 1 1 calc R U . . .
H12C H 0.0873 0.3049 0.2318 0.045 Uiso 1 1 calc R U . . .
C2 C 0.78964(15) 0.42192(18) -0.03559(15) 0.0198(4) Uani 1 1 d . . . . .
H2A H 0.8461 0.4091 -0.0487 0.024 Uiso 1 1 calc R U . . .
C4 C 0.66293(17) 0.4007(2) 0.0019(2) 0.0341(6) Uani 1 1 d . . . . .
H4A H 0.6136 0.3689 0.0202 0.041 Uiso 1 1 calc R U . . .
C5 C 0.67162(16) 0.5021(2) -0.0150(2) 0.0289(5) Uani 1 1 d . . . . .
H5A H 0.6301 0.5545 -0.0112 0.035 Uiso 1 1 calc R U . . .
C6 C 0.78977(16) 0.61276(19) -0.06030(18) 0.0259(5) Uani 1 1 d . . . . .
H6A H 0.8434 0.6003 -0.0856 0.039 Uiso 1 1 calc R U . . .
H6B H 0.8020 0.6540 -0.0022 0.039 Uiso 1 1 calc R U . . .
H6C H 0.7493 0.6500 -0.1075 0.039 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
Th O4 2.5614(15) 2_655 ?
Th O4 2.5614(15) . ?
Th O7 2.5776(15) 2_655 ?
Th O7 2.5776(15) . ?
Th O3 2.5833(14) . ?
Th O3 2.5834(14) 2_655 ?
Th O1 2.5951(15) . ?
Th O1 2.5951(15) 2_655 ?
Th O6 2.5981(15) 2_655 ?
Th O6 2.5981(15) . ?
Th N7 2.6428(19) 2_655 ?
Th N7 2.6428(19) . ?
O4 N14 1.278(2) . ?
O3 N14 1.278(2) . ?
O5 N14 1.215(2) . ?
O6 N15 1.273(2) . ?
O7 N15 1.277(2) . ?
O8 N15 1.212(2) . ?
O1 N13 1.278(2) . ?
O2 N13 1.211(3) . ?
N7 C8 1.322(3) . ?
N7 C11 1.389(3) . ?
N9 C8 1.346(3) . ?
N9 C10 1.368(3) . ?
N9 C12 1.460(3) . ?
N13 O1 1.278(2) 2_655 ?
N1 C2 1.338(3) . ?
N1 C5 1.370(3) . ?
N1 C6 1.458(3) . ?
N3 C2 1.317(3) . ?
N3 C4 1.371(3) . ?
C10 C11 1.357(3) . ?
C4 C5 1.350(4) . ?

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
O4 Th O4 129.44(7) 2_655 . ?
O4 Th O7 102.34(5) 2_655 2_655 ?
O4 Th O7 119.96(5) . 2_655 ?
O4 Th O7 119.96(5) 2_655 . ?
O4 Th O7 102.34(5) . . ?
O7 Th O7 66.80(7) 2_655 . ?
O4 Th O3 122.26(5) 2_655 . ?
O4 Th O3 49.71(5) . . ?
O7 Th O3 127.37(5) 2_655 . ?
O7 Th O3 67.29(5) . . ?
O4 Th O3 49.71(5) 2_655 2_655 ?
O4 Th O3 122.26(5) . 2_655 ?
O7 Th O3 67.29(5) 2_655 2_655 ?
O7 Th O3 127.37(5) . 2_655 ?
O3 Th O3 164.80(7) . 2_655 ?
O4 Th O1 67.17(5) 2_655 . ?
O4 Th O1 67.11(5) . . ?
O7 Th O1 168.12(5) 2_655 . ?
O7 Th O1 122.68(5) . . ?
O3 Th O1 64.49(5) . . ?
O3 Th O1 100.96(5) 2_655 . ?
O4 Th O1 67.11(5) 2_655 2_655 ?
O4 Th O1 67.17(5) . 2_655 ?
O7 Th O1 122.69(5) 2_655 2_655 ?
O7 Th O1 168.12(5) . 2_655 ?
O3 Th O1 100.96(5) . 2_655 ?
O3 Th O1 64.48(5) 2_655 2_655 ?
O1 Th O1 49.13(6) . 2_655 ?
O4 Th O6 65.25(5) 2_655 2_655 ?
O4 Th O6 165.30(5) . 2_655 ?
O7 Th O6 49.29(5) 2_655 2_655 ?
O7 Th O6 65.14(5) . 2_655 ?
O3 Th O6 125.30(5) . 2_655 ?
O3 Th O6 65.93(5) 2_655 2_655 ?
O1 Th O6 125.49(5) . 2_655 ?
O1 Th O6 126.01(5) 2_655 2_655 ?
O4 Th O6 165.30(5) 2_655 . ?
O4 Th O6 65.25(5) . . ?
O7 Th O6 65.14(5) 2_655 . ?
O7 Th O6 49.29(5) . . ?
O3 Th O6 65.93(5) . . ?
O3 Th O6 125.30(5) 2_655 . ?
O1 Th O6 126.01(5) . . ?
O1 Th O6 125.49(5) 2_655 . ?
O6 Th O6 100.06(7) 2_655 . ?
O4 Th N7 67.20(5) 2_655 2_655 ?
O4 Th N7 113.90(5) . 2_655 ?
O7 Th N7 112.79(5) 2_655 2_655 ?
O7 Th N7 65.05(5) . 2_655 ?
O3 Th N7 67.57(5) . 2_655 ?
O3 Th N7 112.77(5) 2_655 2_655 ?
O1 Th N7 69.24(5) . 2_655 ?
O1 Th N7 113.09(5) 2_655 2_655 ?
O6 Th N7 69.02(5) 2_655 2_655 ?
O6 Th N7 109.35(5) . 2_655 ?
O4 Th N7 113.90(5) 2_655 . ?
O4 Th N7 67.20(5) . . ?
O7 Th N7 65.05(5) 2_655 . ?
O7 Th N7 112.79(5) . . ?
O3 Th N7 112.77(5) . . ?
O3 Th N7 67.57(5) 2_655 . ?
O1 Th N7 113.09(5) . . ?
O1 Th N7 69.24(5) 2_655 . ?
O6 Th N7 109.35(5) 2_655 . ?
O6 Th N7 69.02(5) . . ?
N7 Th N7 177.63(7) 2_655 . ?
N14 O4 Th 97.90(11) . . ?
N14 O3 Th 96.86(11) . . ?
N15 O6 Th 97.09(11) . . ?
N15 O7 Th 97.97(11) . . ?
N13 O1 Th 97.86(13) . . ?
C8 N7 C11 104.76(19) . . ?
C8 N7 Th 128.68(14) . . ?
C11 N7 Th 126.53(14) . . ?
C8 N9 C10 107.48(18) . . ?
C8 N9 C12 126.7(2) . . ?
C10 N9 C12 125.8(2) . . ?
O5 N14 O3 122.39(18) . . ?
O5 N14 O4 122.06(19) . . ?
O3 N14 O4 115.54(16) . . ?
O5 N14 Th 178.94(15) . . ?
O3 N14 Th 58.26(9) . . ?
O4 N14 Th 57.28(9) . . ?
O8 N15 O6 122.42(18) . . ?
O8 N15 O7 121.98(18) . . ?
O6 N15 O7 115.60(16) . . ?
O8 N15 Th 177.72(14) . . ?
O6 N15 Th 58.27(9) . . ?
O7 N15 Th 57.36(9) . . ?
O2 N13 O1 122.42(12) . 2_655 ?
O2 N13 O1 122.42(12) . . ?
O1 N13 O1 115.2(2) 2_655 . ?
O2 N13 Th 180.0 . . ?
O1 N13 Th 57.58(12) 2_655 . ?
O1 N13 Th 57.58(12) . . ?
C2 N1 C5 107.77(19) . . ?
C2 N1 C6 127.00(19) . . ?
C5 N1 C6 125.2(2) . . ?
C2 N3 C4 106.9(2) . . ?
N7 C8 N9 111.8(2) . . ?
C11 C10 N9 106.1(2) . . ?
C10 C11 N7 109.9(2) . . ?
N3 C2 N1 110.2(2) . . ?
C5 C4 N3 108.7(2) . . ?
C4 C5 N1 106.4(2) . . ?

_refine_diff_density_max         1.640
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.100

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_UO2(NO3)3C2mim
_database_code_depnum_ccdc_archive 'CCDC 1968009'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Smetana'
;Stockholm University
Sweden
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-03-10 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            'C6 H11 N5 O11 U'
_chemical_formula_weight         567.23

# start Validation Reply Form
_vrf_PLAT971_UO2NO33C2mim        
;
PROBLEM: Check Calcd Resid. Dens.   
RESPONSE: All residual electron density peaks are in direct vicinity
to U position and cannot be assigned to any new atom.
;
_vrf_PLAT972_UO2NO33C2mim        
;
PROBLEM: Check Calcd Resid. Dens.    
RESPONSE: All residual electron density peaks are in direct vicinity
to U position and cannot be assigned to any new atom.
;
_vrf_PLAT342_UO2NO33C2mim        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.04 Ang.
RESPONSE: This is related to insufficient crystal quality in the best
tested specimen and the presence of twinning components affecting intensities.
;
# end Validation Reply Form  

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                   8.5201(11)
_cell_length_b                   9.1476(12)
_cell_length_c                   20.323(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.003(8)
_cell_angle_gamma                90
_cell_volume                     1572.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    571(2)
_cell_measurement_reflns_used    15239
_cell_measurement_theta_min      2.019
_cell_measurement_theta_max      26.469

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    10.389
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      571(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15239
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         26.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3211
_reflns_number_gt                1915
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.1112P)²+15.0029P] 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         3211
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2311
_refine_ls_wR_factor_gt          0.2011
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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 0.00235(9) 0.63019(8) 0.15906(4) 0.0487(3) Uani 1 1 d . . . . .
O10 O -0.024(2) 0.6269(18) 0.2765(8) 0.071(5) Uani 1 1 d . . . . .
O6 O 0.056(2) 0.6425(16) 0.0429(8) 0.069(4) Uani 1 1 d . . . . .
O2 O 0.0727(17) 0.8104(14) 0.1691(8) 0.057(4) Uani 1 1 d . . . . .
O3 O -0.2599(18) 0.7101(19) 0.1849(8) 0.065(4) Uani 1 1 d . . . . .
O1 O -0.0681(19) 0.4495(15) 0.1491(8) 0.064(4) Uani 1 1 d . . . . .
O4 O -0.2236(19) 0.7200(19) 0.0835(8) 0.067(4) Uani 1 1 d . . . . .
O7 O 0.2446(19) 0.5566(19) 0.1160(10) 0.071(5) Uani 1 1 d . . . . .
C6 C -0.193(3) 0.878(3) -0.0679(14) 0.074(7) Uani 1 1 d . . . . .
H6A H -0.1318 0.8170 -0.0350 0.089 Uiso 1 1 calc R U . . .
H6B H -0.1255 0.9009 -0.1018 0.089 Uiso 1 1 calc R U . . .
O9 O 0.1992(18) 0.5549(19) 0.2496(9) 0.069(4) Uani 1 1 d . . . . .
N3 N -0.494(2) 0.687(2) -0.1718(10) 0.069(6) Uani 1 1 d . . . . .
O11 O 0.164(2) 0.5617(19) 0.3546(10) 0.085(5) Uani 1 1 d . . . . .
N6 N 0.112(3) 0.5776(18) 0.2964(11) 0.060(5) Uani 1 1 d . . . . .
N5 N 0.203(3) 0.588(2) 0.0563(13) 0.068(6) Uani 1 1 d . . . . .
N1 N -0.330(2) 0.793(2) -0.0986(11) 0.060(5) Uani 1 1 d . . . . .
C8 C -0.564(3) 0.615(3) -0.2346(14) 0.082(8) Uani 1 1 d . . . . .
H8A H -0.4810 0.5922 -0.2610 0.122 Uiso 1 1 calc R U . . .
H8B H -0.6379 0.6805 -0.2587 0.122 Uiso 1 1 calc R U . . .
H8C H -0.6167 0.5272 -0.2243 0.122 Uiso 1 1 calc R U . . .
O8 O 0.281(3) 0.576(2) 0.0118(11) 0.108(7) Uani 1 1 d . . . . .
C2 C -0.355(3) 0.754(2) -0.1596(14) 0.061(6) Uani 1 1 d . . . . .
H2A H -0.2860 0.7706 -0.1909 0.073 Uiso 1 1 calc R U . . .
C5 C -0.458(3) 0.750(3) -0.0685(14) 0.069(6) Uani 1 1 d . . . . .
H5A H -0.4714 0.7660 -0.0243 0.082 Uiso 1 1 calc R U . . .
C4 C -0.562(3) 0.682(2) -0.1139(13) 0.063(6) Uani 1 1 d . . . . .
H4A H -0.6582 0.6395 -0.1073 0.075 Uiso 1 1 calc R U . . .
C7 C -0.234(4) 1.011(3) -0.0369(17) 0.104(11) Uani 1 1 d . . . . .
H7A H -0.1397 1.0648 -0.0216 0.156 Uiso 1 1 calc R U . . .
H7B H -0.2902 0.9889 0.0001 0.156 Uiso 1 1 calc R U . . .
H7C H -0.3001 1.0695 -0.0684 0.156 Uiso 1 1 calc R U . . .
N4 N -0.315(3) 0.744(2) 0.1262(12) 0.068(5) Uani 1 1 d . . . . .
O5 O -0.445(2) 0.793(2) 0.1127(10) 0.099(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.757(13) . ?
U1 O1 1.761(13) . ?
U1 O10 2.425(16) . ?
U1 O7 2.433(15) . ?
U1 O9 2.434(15) . ?
U1 O4 2.453(15) . ?
U1 O6 2.462(16) . ?
U1 O3 2.468(15) . ?
U1 N6 2.87(2) . ?
U1 N5 2.88(2) . ?
U1 N4 2.90(2) . ?
O10 N6 1.27(2) . ?
O6 N5 1.35(3) . ?
O3 N4 1.27(2) . ?
O4 N4 1.25(2) . ?
O7 N5 1.25(3) . ?
C6 C7 1.44(4) . ?
C6 N1 1.47(3) . ?
O9 N6 1.29(2) . ?
N3 C2 1.33(3) . ?
N3 C4 1.38(3) . ?
N3 C8 1.49(3) . ?
O11 N6 1.22(2) . ?
N5 O8 1.19(2) . ?
N1 C2 1.28(3) . ?
N1 C5 1.37(3) . ?
C5 C4 1.35(4) . ?
N4 O5 1.20(3) . ?

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 179.9(8) . . ?
O2 U1 O10 88.2(6) . . ?
O1 U1 O10 91.7(7) . . ?
O2 U1 O7 90.5(6) . . ?
O1 U1 O7 89.5(7) . . ?
O10 U1 O7 122.4(6) . . ?
O2 U1 O9 89.1(6) . . ?
O1 U1 O9 90.9(7) . . ?
O10 U1 O9 52.5(6) . . ?
O7 U1 O9 70.0(7) . . ?
O2 U1 O4 89.4(6) . . ?
O1 U1 O4 90.7(7) . . ?
O10 U1 O4 117.4(5) . . ?
O7 U1 O4 120.2(6) . . ?
O9 U1 O4 169.8(6) . . ?
O2 U1 O6 88.2(6) . . ?
O1 U1 O6 91.9(6) . . ?
O10 U1 O6 174.4(6) . . ?
O7 U1 O6 53.3(6) . . ?
O9 U1 O6 123.2(6) . . ?
O4 U1 O6 66.9(6) . . ?
O2 U1 O3 90.1(6) . . ?
O1 U1 O3 89.9(7) . . ?
O10 U1 O3 66.3(5) . . ?
O7 U1 O3 171.2(6) . . ?
O9 U1 O3 118.8(6) . . ?
O4 U1 O3 51.1(5) . . ?
O6 U1 O3 118.0(6) . . ?
O2 U1 N6 88.7(6) . . ?
O1 U1 N6 91.2(6) . . ?
O10 U1 N6 25.9(6) . . ?
O7 U1 N6 96.5(7) . . ?
O9 U1 N6 26.5(5) . . ?
O4 U1 N6 143.3(6) . . ?
O6 U1 N6 149.6(6) . . ?
O3 U1 N6 92.2(6) . . ?
O2 U1 N5 89.1(6) . . ?
O1 U1 N5 91.0(6) . . ?
O10 U1 N5 147.8(7) . . ?
O7 U1 N5 25.5(6) . . ?
O9 U1 N5 95.4(7) . . ?
O4 U1 N5 94.7(7) . . ?
O6 U1 N5 27.8(6) . . ?
O3 U1 N5 145.8(7) . . ?
N6 U1 N5 122.0(7) . . ?
O2 U1 N4 89.1(6) . . ?
O1 U1 N4 90.9(7) . . ?
O10 U1 N4 92.0(6) . . ?
O7 U1 N4 145.5(7) . . ?
O9 U1 N4 144.5(6) . . ?
O4 U1 N4 25.4(5) . . ?
O6 U1 N4 92.2(6) . . ?
O3 U1 N4 25.7(5) . . ?
N6 U1 N4 117.9(6) . . ?
N5 U1 N4 120.0(7) . . ?
N6 O10 U1 97.3(14) . . ?
N5 O6 U1 93.8(13) . . ?
N4 O3 U1 96.4(13) . . ?
N4 O4 U1 97.5(14) . . ?
N5 O7 U1 97.7(13) . . ?
C7 C6 N1 114(2) . . ?
N6 O9 U1 96.1(13) . . ?
C2 N3 C4 109(2) . . ?
C2 N3 C8 128(2) . . ?
C4 N3 C8 123(2) . . ?
O11 N6 O10 124(2) . . ?
O11 N6 O9 121(2) . . ?
O10 N6 O9 114.2(19) . . ?
O11 N6 U1 176.4(15) . . ?
O10 N6 U1 56.8(11) . . ?
O9 N6 U1 57.4(11) . . ?
O8 N5 O7 126(3) . . ?
O8 N5 O6 118(3) . . ?
O7 N5 O6 115.2(19) . . ?
O8 N5 U1 177(2) . . ?
O7 N5 U1 56.8(10) . . ?
O6 N5 U1 58.4(11) . . ?
C2 N1 C5 107(2) . . ?
C2 N1 C6 126(2) . . ?
C5 N1 C6 127(2) . . ?
N1 C2 N3 111(2) . . ?
C4 C5 N1 109(2) . . ?
C5 C4 N3 105(2) . . ?
O5 N4 O4 123(2) . . ?
O5 N4 O3 122(2) . . ?
O4 N4 O3 115(2) . . ?
O5 N4 U1 179.3(19) . . ?
O4 N4 U1 57.1(12) . . ?
O3 N4 U1 57.9(11) . . ?

_refine_diff_density_max         5.523
_refine_diff_density_min         -2.645
_refine_diff_density_rms         0.328

####################################################################### 
# 
# 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_Th(NO3)6mim2b
_database_code_depnum_ccdc_archive 'CCDC 1968007'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Smetana'
;Stockholm University
Sweden
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H22 N10 O18 Th'
_chemical_formula_weight         826.43

# start Validation Reply Form
_vrf_PLAT971_ThNO36mim2b         
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Th              2.56 eA-3  
RESPONSE: The minor residual electron density is just 0.9 away from
the heavy Th and cannot be assigned to any new position
;
# end Validation Reply Form  
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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   9.7722(3)
_cell_length_b                   11.8036(4)
_cell_length_c                   23.0503(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2658.79(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9806
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      32.74

_exptl_crystal_description       Polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.707
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.599
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62026
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.767
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3885
_reflns_number_gt                2991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0263P)²+4.8624P] 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         3885
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
Th Th -0.2500 -0.2500 0.09882(2) 0.01374(5) Uani 1 2 d S T P . .
O1 O -0.3705(2) -0.19065(18) 0.19215(9) 0.0198(4) Uani 1 1 d . . . . .
O2 O -0.5037(2) -0.2049(2) 0.11782(9) 0.0210(4) Uani 1 1 d . . . . .
O3 O -0.5867(2) -0.1489(2) 0.20103(10) 0.0294(5) Uani 1 1 d . . . . .
O4 O -0.1192(2) -0.08668(18) 0.14662(8) 0.0198(4) Uani 1 1 d . . . . .
O5 O -0.2970(2) -0.03698(19) 0.09725(9) 0.0210(4) Uani 1 1 d . . . . .
O6 O -0.1670(2) 0.09250(19) 0.13670(11) 0.0282(5) Uani 1 1 d . . . . .
O7 O -0.4094(2) -0.35680(19) 0.02980(9) 0.0230(4) Uani 1 1 d . . . . .
O8 O -0.3764(2) -0.1809(2) 0.00886(9) 0.0266(5) Uani 1 1 d . . . . .
O9 O -0.5151(4) -0.2828(3) -0.04383(13) 0.0592(10) Uani 1 1 d . . . . .
N1 N -0.0983(2) -0.1131(2) 0.34461(10) 0.0187(5) Uani 1 1 d . . . . .
N3 N -0.2241(3) -0.0096(3) 0.40066(11) 0.0242(6) Uani 1 1 d . . . . .
N4 N -0.4919(2) -0.1805(2) 0.17150(11) 0.0198(5) Uani 1 1 d . . . . .
N5 N -0.1932(2) -0.0055(2) 0.12749(11) 0.0188(5) Uani 1 1 d . . . . .
N6 N -0.4371(3) -0.2741(2) -0.00341(12) 0.0296(6) Uani 1 1 d . . . . .
C2 C -0.1010(3) -0.0550(3) 0.39364(12) 0.0195(5) Uani 1 1 d . . . . .
H2 H -0.0264 -0.0469 0.4198 0.023 Uiso 1 1 calc R U . . .
C4 C -0.3034(3) -0.0395(3) 0.35365(15) 0.0287(7) Uani 1 1 d . . . . .
H4 H -0.3961 -0.0186 0.3473 0.034 Uiso 1 1 calc R U . . .
C5 C -0.2254(3) -0.1039(3) 0.31825(15) 0.0267(7) Uani 1 1 d . . . . .
H5 H -0.2523 -0.1366 0.2823 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0216(3) -0.1734(3) 0.32121(13) 0.0225(6) Uani 1 1 d . . . . .
H6A H -0.0065 -0.2497 0.3080 0.027 Uiso 1 1 calc R U . . .
H6B H 0.0907 -0.1829 0.3523 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0845(3) -0.1095(3) 0.27113(13) 0.0253(6) Uani 1 1 d . . . . .
H7A H 0.0170 -0.1017 0.2400 0.038 Uiso 1 1 calc R U . . .
H7B H 0.1643 -0.1511 0.2567 0.038 Uiso 1 1 calc R U . . .
H7C H 0.1131 -0.0342 0.2843 0.038 Uiso 1 1 calc R U . . .
C8 C -0.2657(3) 0.0639(3) 0.44877(16) 0.0343(8) Uani 1 1 d . . . . .
H8A H -0.1941 0.0640 0.4786 0.051 Uiso 1 1 calc R U . . .
H8B H -0.3513 0.0356 0.4655 0.051 Uiso 1 1 calc R U . . .
H8C H -0.2794 0.1412 0.4344 0.051 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
Th O8 2.548(2) 2_445 ?
Th O8 2.548(2) . ?
Th O1 2.550(2) 2_445 ?
Th O1 2.550(2) . ?
Th O5 2.556(2) 2_445 ?
Th O5 2.556(2) . ?
Th O7 2.559(2) . ?
Th O7 2.559(2) 2_445 ?
Th O4 2.562(2) 2_445 ?
Th O4 2.562(2) . ?
Th O2 2.573(2) 2_445 ?
Th O2 2.573(2) . ?
O1 N4 1.284(3) . ?
O2 N4 1.276(3) . ?
O3 N4 1.209(3) . ?
O4 N5 1.279(3) . ?
O5 N5 1.286(3) . ?
O6 N5 1.204(3) . ?
O7 N6 1.269(3) . ?
O8 N6 1.282(3) . ?
O9 N6 1.208(4) . ?
N1 C2 1.323(4) . ?
N1 C5 1.387(4) . ?
N1 C6 1.473(4) . ?
N3 C2 1.326(4) . ?
N3 C4 1.378(4) . ?
N3 C8 1.466(4) . ?
C4 C5 1.351(5) . ?
C6 C7 1.510(4) . ?

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
O8 Th O8 71.06(11) 2_445 . ?
O8 Th O1 112.00(7) 2_445 2_445 ?
O8 Th O1 176.61(7) . 2_445 ?
O8 Th O1 176.61(7) 2_445 . ?
O8 Th O1 112.00(7) . . ?
O1 Th O1 64.98(9) 2_445 . ?
O8 Th O5 65.56(7) 2_445 2_445 ?
O8 Th O5 113.00(7) . 2_445 ?
O1 Th O5 70.05(7) 2_445 2_445 ?
O1 Th O5 111.42(7) . 2_445 ?
O8 Th O5 113.00(7) 2_445 . ?
O8 Th O5 65.56(7) . . ?
O1 Th O5 111.42(7) 2_445 . ?
O1 Th O5 70.05(7) . . ?
O5 Th O5 178.38(9) 2_445 . ?
O8 Th O7 68.36(7) 2_445 . ?
O8 Th O7 49.95(7) . . ?
O1 Th O7 132.08(7) 2_445 . ?
O1 Th O7 112.27(7) . . ?
O5 Th O7 67.42(7) 2_445 . ?
O5 Th O7 111.49(7) . . ?
O8 Th O7 49.95(7) 2_445 2_445 ?
O8 Th O7 68.36(7) . 2_445 ?
O1 Th O7 112.26(7) 2_445 2_445 ?
O1 Th O7 132.08(7) . 2_445 ?
O5 Th O7 111.49(7) 2_445 2_445 ?
O5 Th O7 67.42(7) . 2_445 ?
O7 Th O7 103.10(10) . 2_445 ?
O8 Th O4 110.54(7) 2_445 2_445 ?
O8 Th O4 110.43(7) . 2_445 ?
O1 Th O4 70.18(6) 2_445 2_445 ?
O1 Th O4 67.27(7) . 2_445 ?
O5 Th O4 49.89(7) 2_445 2_445 ?
O5 Th O4 131.03(7) . 2_445 ?
O7 Th O4 65.98(6) . 2_445 ?
O7 Th O4 160.36(7) 2_445 2_445 ?
O8 Th O4 110.43(7) 2_445 . ?
O8 Th O4 110.54(7) . . ?
O1 Th O4 67.27(7) 2_445 . ?
O1 Th O4 70.18(6) . . ?
O5 Th O4 131.03(7) 2_445 . ?
O5 Th O4 49.89(7) . . ?
O7 Th O4 160.36(7) . . ?
O7 Th O4 65.98(6) 2_445 . ?
O4 Th O4 129.07(9) 2_445 . ?
O8 Th O2 66.74(7) 2_445 2_445 ?
O8 Th O2 132.21(7) . 2_445 ?
O1 Th O2 49.83(7) 2_445 2_445 ?
O1 Th O2 110.98(6) . 2_445 ?
O5 Th O2 68.03(7) 2_445 2_445 ?
O5 Th O2 112.27(7) . 2_445 ?
O7 Th O2 126.19(7) . 2_445 ?
O7 Th O2 67.74(7) 2_445 2_445 ?
O4 Th O2 104.60(7) 2_445 2_445 ?
O4 Th O2 66.52(7) . 2_445 ?
O8 Th O2 132.22(7) 2_445 . ?
O8 Th O2 66.74(7) . . ?
O1 Th O2 110.98(6) 2_445 . ?
O1 Th O2 49.83(7) . . ?
O5 Th O2 112.27(7) 2_445 . ?
O5 Th O2 68.03(7) . . ?
O7 Th O2 67.74(7) . . ?
O7 Th O2 126.19(7) 2_445 . ?
O4 Th O2 66.52(7) 2_445 . ?
O4 Th O2 104.60(7) . . ?
O2 Th O2 160.40(10) 2_445 . ?
N4 O1 Th 98.01(16) . . ?
N4 O2 Th 97.15(15) . . ?
N5 O4 Th 97.65(15) . . ?
N5 O5 Th 97.74(16) . . ?
N6 O7 Th 97.25(17) . . ?
N6 O8 Th 97.39(17) . . ?
C2 N1 C5 108.4(3) . . ?
C2 N1 C6 125.4(2) . . ?
C5 N1 C6 126.1(3) . . ?
C2 N3 C4 108.1(3) . . ?
C2 N3 C8 125.6(3) . . ?
C4 N3 C8 126.2(3) . . ?
O3 N4 O2 123.1(3) . . ?
O3 N4 O1 121.9(3) . . ?
O2 N4 O1 115.0(2) . . ?
O3 N4 Th 177.7(2) . . ?
O2 N4 Th 57.99(13) . . ?
O1 N4 Th 57.01(13) . . ?
O6 N5 O4 122.6(3) . . ?
O6 N5 O5 122.8(3) . . ?
O4 N5 O5 114.6(2) . . ?
O6 N5 Th 177.0(2) . . ?
O4 N5 Th 57.46(13) . . ?
O5 N5 Th 57.24(14) . . ?
O9 N6 O7 122.3(3) . . ?
O9 N6 O8 122.3(3) . . ?
O7 N6 O8 115.4(2) . . ?
O9 N6 Th 178.4(3) . . ?
O7 N6 Th 57.90(14) . . ?
O8 N6 Th 57.50(14) . . ?
N1 C2 N3 109.4(3) . . ?
C5 C4 N3 107.5(3) . . ?
C4 C5 N1 106.6(3) . . ?
N1 C6 C7 111.2(2) . . ?

_refine_diff_density_max         2.481
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.132

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_UO2bpyC2mim
_database_code_depnum_ccdc_archive 'CCDC 1968012'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Smetana'
;Stockholm University
Sweden
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H23 N10 O19 U2'
_chemical_formula_weight         1195.56

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                   11.520(5)
_cell_length_b                   12.224(5)
_cell_length_c                   12.375(5)
_cell_angle_alpha                88.974(5)
_cell_angle_beta                 72.739(5)
_cell_angle_gamma                85.516(5)
_cell_volume                     1659.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9216
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      31.56

_exptl_crystal_description       Irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_F_000             1110
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    9.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4236
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'Bruker AXScale'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66011
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.671
_diffrn_reflns_theta_max         31.587
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11017
_reflns_number_gt                8552
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0566P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11017
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_restrained_S_all      0.874
_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
U1 U 0.92210(2) -0.04192(2) 0.31629(2) 0.01803(4) Uani 1 1 d . . . . .
U2 U 0.71090(2) 0.42855(2) 0.03917(2) 0.01751(4) Uani 1 1 d . . . . .
O7 O 0.9023(3) 0.1734(2) 0.3364(3) 0.0290(7) Uani 1 1 d . . . . .
O1 O 0.9482(3) -0.1030(2) 0.1818(3) 0.0263(6) Uani 1 1 d . . . . .
N8 N 0.7050(3) 0.6373(2) 0.0526(3) 0.0211(7) Uani 1 1 d . . . . .
O12 O 0.8708(3) 0.4079(2) -0.0123(3) 0.0253(6) Uani 1 1 d . . . . .
N9 N 0.6966(3) 1.2215(2) 0.0355(3) 0.0194(6) Uani 1 1 d . . . . .
O18 O 0.6988(3) 0.3303(2) 0.2211(2) 0.0239(6) Uani 1 1 d . . . . .
O10 O 1.1349(3) -0.1248(2) 0.3020(3) 0.0300(7) Uani 1 1 d . . . . .
O4 O 0.7163(3) 0.0367(2) 0.3148(3) 0.0272(6) Uani 1 1 d . . . . .
O14 O 0.6891(3) 0.3579(2) -0.1407(3) 0.0291(7) Uani 1 1 d . . . . .
O2 O 0.8892(3) -0.0073(2) 0.4610(2) 0.0246(6) Uani 1 1 d . . . . .
O17 O 0.7379(3) 0.5003(2) 0.2176(3) 0.0284(7) Uani 1 1 d . . . . .
O6 O 0.9406(3) 0.1173(2) 0.1650(3) 0.0269(6) Uani 1 1 d . . . . .
O13 O 0.5504(3) 0.4480(2) 0.0927(3) 0.0238(6) Uani 1 1 d . . . . .
O9 O 1.1221(3) 0.0456(2) 0.2571(3) 0.0301(7) Uani 1 1 d . . . . .
O19 O 0.7325(3) 0.4029(2) 0.3680(3) 0.0327(7) Uani 1 1 d . . . . .
O8 O 0.9582(3) 0.2892(2) 0.1981(3) 0.0341(8) Uani 1 1 d . . . . .
O15 O 0.7270(3) 0.5283(2) -0.1434(3) 0.0286(7) Uani 1 1 d . . . . .
O3 O 0.7235(3) -0.1326(2) 0.3678(3) 0.0301(7) Uani 1 1 d . . . . .
N4 N 0.9394(3) -0.2365(2) 0.3931(3) 0.0223(7) Uani 1 1 d . . . . .
N6 N 0.9341(3) 0.1966(3) 0.2318(3) 0.0238(7) Uani 1 1 d . . . . .
O11 O 1.3010(3) -0.0419(3) 0.2298(3) 0.0397(8) Uani 1 1 d . . . . .
C21 C 0.6974(4) 0.9908(3) 0.0472(3) 0.0181(7) Uani 1 1 d . . . . .
N7 N 1.1905(3) -0.0407(3) 0.2617(3) 0.0270(8) Uani 1 1 d . . . . .
O16 O 0.7026(4) 0.4538(3) -0.2936(3) 0.0504(10) Uani 1 1 d . . . . .
N11 N 0.7239(3) 0.4103(3) 0.2733(3) 0.0246(7) Uani 1 1 d . . . . .
O5 O 0.5506(3) -0.0507(3) 0.3588(3) 0.0451(9) Uani 1 1 d . . . . .
C16 C 0.6992(4) 0.8686(3) 0.0531(3) 0.0182(7) Uani 1 1 d . . . . .
N5 N 0.6597(3) -0.0491(3) 0.3479(3) 0.0261(7) Uani 1 1 d . . . . .
C23 C 0.8008(4) 1.1558(3) -0.0012(3) 0.0215(8) Uani 1 1 d . . . . .
H23A H 0.8753 1.1891 -0.0319 0.026 Uiso 1 1 calc R U . . .
C22 C 0.8040(4) 1.0423(3) 0.0038(4) 0.0218(8) Uani 1 1 d . . . . .
H22A H 0.8797 0.9999 -0.0227 0.026 Uiso 1 1 calc R U . . .
N10 N 0.7067(4) 0.4473(3) -0.1972(3) 0.0296(8) Uani 1 1 d . . . . .
C14 C 0.6007(4) 0.6994(3) 0.0940(4) 0.0273(9) Uani 1 1 d . . . . .
H14A H 0.5275 0.6638 0.1230 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5940(4) 0.8134(3) 0.0966(4) 0.0277(9) Uani 1 1 d . . . . .
H15A H 0.5178 0.8537 0.1280 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8075(4) 0.8026(3) 0.0119(4) 0.0284(9) Uani 1 1 d . . . . .
H17A H 0.8824 0.8357 -0.0170 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5883(4) 1.0582(3) 0.0845(4) 0.0234(8) Uani 1 1 d . . . . .
H20A H 0.5124 1.0269 0.1141 0.028 Uiso 1 1 calc R U . . .
C9 C 0.9680(5) -0.2486(3) 0.4902(4) 0.0323(10) Uani 1 1 d . . . . .
H9A H 0.9719 -0.1844 0.5308 0.039 Uiso 1 1 calc R U . . .
N1 N 0.5641(4) -0.2989(3) 0.5562(4) 0.0347(9) Uani 1 1 d . . . . .
N3 N 0.4359(4) -0.2656(3) 0.4611(3) 0.0316(8) Uani 1 1 d . . . . .
C19 C 0.5936(4) 1.1710(3) 0.0774(4) 0.0266(9) Uani 1 1 d . . . . .
H19A H 0.5194 1.2155 0.1039 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9874(4) -0.4445(3) 0.4767(4) 0.0212(8) Uani 1 1 d . . . . .
C18 C 0.8068(4) 0.6898(3) 0.0128(4) 0.0286(10) Uani 1 1 d . . . . .
H18A H 0.8821 0.6474 -0.0163 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4655(4) -0.2369(4) 0.5497(4) 0.0326(10) Uani 1 1 d . . . . .
H2A H 0.4235 -0.1805 0.6017 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9347(5) -0.3275(3) 0.3369(4) 0.0319(10) Uani 1 1 d . . . . .
H13A H 0.9149 -0.3206 0.2677 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9579(5) -0.4325(3) 0.3759(4) 0.0328(11) Uani 1 1 d . . . . .
H12A H 0.9535 -0.4954 0.3337 0.039 Uiso 1 1 calc R U . . .
C10 C 0.9918(5) -0.3490(3) 0.5341(4) 0.0335(11) Uani 1 1 d . . . . .
H10A H 1.0113 -0.3531 0.6035 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6256(6) -0.2954(4) 0.6447(5) 0.0454(13) Uani 1 1 d . . . . .
H6A H 0.7012 -0.3447 0.6229 0.055 Uiso 1 1 calc R U . . .
H6B H 0.5718 -0.3226 0.7165 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6566(5) -0.1824(4) 0.6627(5) 0.0449(13) Uani 1 1 d . . . . .
H7A H 0.6983 -0.1838 0.7213 0.067 Uiso 1 1 calc R U . . .
H7B H 0.5817 -0.1337 0.6869 0.067 Uiso 1 1 calc R U . . .
H7C H 0.7103 -0.1553 0.5919 0.067 Uiso 1 1 calc R U . . .
C4 C 0.5181(5) -0.3486(4) 0.4059(5) 0.0440(13) Uani 1 1 d . . . . .
H4A H 0.5187 -0.3853 0.3387 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3320(5) -0.2192(4) 0.4251(5) 0.0433(13) Uani 1 1 d . . . . .
H8A H 0.3062 -0.1457 0.4578 0.065 Uiso 1 1 calc R U . . .
H8B H 0.2643 -0.2665 0.4512 0.065 Uiso 1 1 calc R U . . .
H8C H 0.3560 -0.2146 0.3424 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5975(5) -0.3676(4) 0.4655(5) 0.0470(14) Uani 1 1 d . . . . .
H5A H 0.6657 -0.4203 0.4473 0.056 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 O2 1.769(3) . ?
U1 O1 1.769(3) . ?
U1 O4 2.492(3) . ?
U1 O9 2.519(3) . ?
U1 O3 2.525(3) . ?
U1 O10 2.535(3) . ?
U1 N4 2.561(3) . ?
U1 O7 2.634(3) . ?
U1 O6 2.652(3) . ?
U1 N5 2.939(4) . ?
U1 N7 2.964(4) . ?
U2 O12 1.761(3) . ?
U2 O13 1.767(3) . ?
U2 O14 2.489(3) . ?
U2 O18 2.504(3) . ?
U2 O17 2.502(3) . ?
U2 O15 2.512(3) . ?
U2 N9 2.551(3) 1_545 ?
U2 N8 2.555(3) . ?
U2 N10 2.944(4) . ?
U2 N11 2.949(4) . ?
O7 N6 1.269(4) . ?
N8 C18 1.339(5) . ?
N8 C14 1.337(5) . ?
N9 C19 1.340(5) . ?
N9 C23 1.352(5) . ?
N9 U2 2.551(3) 1_565 ?
O18 N11 1.279(4) . ?
O10 N7 1.269(4) . ?
O4 N5 1.275(4) . ?
O14 N10 1.284(4) . ?
O17 N11 1.283(4) . ?
O6 N6 1.269(4) . ?
O9 N7 1.277(4) . ?
O19 N11 1.206(4) . ?
O8 N6 1.223(4) . ?
O15 N10 1.276(5) . ?
O3 N5 1.274(4) . ?
N4 C9 1.340(5) . ?
N4 C13 1.335(5) . ?
O11 N7 1.214(5) . ?
C21 C22 1.382(5) . ?
C21 C20 1.406(5) . ?
C21 C16 1.494(5) . ?
O16 N10 1.209(5) . ?
O5 N5 1.226(5) . ?
C16 C15 1.393(6) . ?
C16 C17 1.396(5) . ?
C23 C22 1.386(5) . ?
C14 C15 1.390(5) . ?
C17 C18 1.379(5) . ?
C20 C19 1.386(5) . ?
C9 C10 1.375(5) . ?
N1 C2 1.338(6) . ?
N1 C5 1.357(7) . ?
N1 C6 1.472(7) . ?
N3 C2 1.302(6) . ?
N3 C4 1.373(6) . ?
N3 C8 1.467(6) . ?
C11 C10 1.389(6) . ?
C11 C12 1.389(6) . ?
C11 C11 1.505(7) 2_746 ?
C13 C12 1.397(5) . ?
C6 C7 1.490(8) . ?
C4 C5 1.340(8) . ?

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 168.58(13) . . ?
O2 U1 O4 90.80(12) . . ?
O1 U1 O4 91.28(12) . . ?
O2 U1 O9 94.55(13) . . ?
O1 U1 O9 92.84(13) . . ?
O4 U1 O9 129.05(9) . . ?
O2 U1 O3 87.69(12) . . ?
O1 U1 O3 84.90(13) . . ?
O4 U1 O3 51.05(9) . . ?
O9 U1 O3 177.75(11) . . ?
O2 U1 O10 93.52(12) . . ?
O1 U1 O10 84.52(13) . . ?
O4 U1 O10 175.67(10) . . ?
O9 U1 O10 50.38(9) . . ?
O3 U1 O10 129.29(9) . . ?
O2 U1 N4 82.04(12) . . ?
O1 U1 N4 87.05(12) . . ?
O4 U1 N4 117.75(10) . . ?
O9 U1 N4 113.16(10) . . ?
O3 U1 N4 66.86(10) . . ?
O10 U1 N4 63.17(10) . . ?
O2 U1 O7 71.27(10) . . ?
O1 U1 O7 119.86(11) . . ?
O4 U1 O7 68.64(10) . . ?
O9 U1 O7 65.49(10) . . ?
O3 U1 O7 115.60(10) . . ?
O10 U1 O7 112.62(10) . . ?
N4 U1 O7 152.86(11) . . ?
O2 U1 O6 119.19(11) . . ?
O1 U1 O6 71.97(11) . . ?
O4 U1 O6 69.29(9) . . ?
O9 U1 O6 64.03(9) . . ?
O3 U1 O6 115.04(9) . . ?
O10 U1 O6 108.27(9) . . ?
N4 U1 O6 158.35(11) . . ?
O7 U1 O6 47.92(9) . . ?
O2 U1 N5 89.32(12) . . ?
O1 U1 N5 87.74(12) . . ?
O4 U1 N5 25.49(9) . . ?
O9 U1 N5 154.47(9) . . ?
O3 U1 N5 25.56(9) . . ?
O10 U1 N5 154.62(9) . . ?
N4 U1 N5 92.36(10) . . ?
O7 U1 N5 92.18(10) . . ?
O6 U1 N5 92.11(9) . . ?
O2 U1 N7 96.14(12) . . ?
O1 U1 N7 86.88(13) . . ?
O4 U1 N7 153.77(9) . . ?
O9 U1 N7 25.31(9) . . ?
O3 U1 N7 154.16(9) . . ?
O10 U1 N7 25.18(9) . . ?
N4 U1 N7 88.30(10) . . ?
O7 U1 N7 89.68(10) . . ?
O6 U1 N7 85.34(9) . . ?
N5 U1 N7 174.54(10) . . ?
O12 U2 O13 179.09(13) . . ?
O12 U2 O14 91.26(13) . . ?
O13 U2 O14 89.25(13) . . ?
O12 U2 O18 93.85(12) . . ?
O13 U2 O18 85.24(11) . . ?
O14 U2 O18 129.52(9) . . ?
O12 U2 O17 87.47(13) . . ?
O13 U2 O17 92.02(12) . . ?
O14 U2 O17 178.67(10) . . ?
O18 U2 O17 51.05(9) . . ?
O12 U2 O15 85.21(12) . . ?
O13 U2 O15 95.70(12) . . ?
O14 U2 O15 51.14(9) . . ?
O18 U2 O15 178.89(10) . . ?
O17 U2 O15 128.26(9) . . ?
O12 U2 N9 89.50(12) . 1_545 ?
O13 U2 N9 90.03(11) . 1_545 ?
O14 U2 N9 65.80(10) . 1_545 ?
O18 U2 N9 64.08(10) . 1_545 ?
O17 U2 N9 114.60(10) . 1_545 ?
O15 U2 N9 116.46(10) . 1_545 ?
O12 U2 N8 95.52(12) . . ?
O13 U2 N8 84.94(11) . . ?
O14 U2 N8 114.88(10) . . ?
O18 U2 N8 114.51(10) . . ?
O17 U2 N8 64.85(10) . . ?
O15 U2 N8 65.04(10) . . ?
N9 U2 N8 174.90(11) 1_545 . ?
O12 U2 N10 88.13(13) . . ?
O13 U2 N10 92.66(12) . . ?
O14 U2 N10 25.63(9) . . ?
O18 U2 N10 155.15(9) . . ?
O17 U2 N10 153.77(9) . . ?
O15 U2 N10 25.51(9) . . ?
N9 U2 N10 91.20(10) 1_545 . ?
N8 U2 N10 89.88(10) . . ?
O12 U2 N11 90.02(12) . . ?
O13 U2 N11 89.20(12) . . ?
O14 U2 N11 154.94(9) . . ?
O18 U2 N11 25.49(8) . . ?
O17 U2 N11 25.58(8) . . ?
O15 U2 N11 153.79(9) . . ?
N9 U2 N11 89.19(10) 1_545 . ?
N8 U2 N11 89.89(10) . . ?
N10 U2 N11 178.10(10) . . ?
N6 O7 U1 98.0(2) . . ?
C18 N8 C14 117.0(3) . . ?
C18 N8 U2 120.8(3) . . ?
C14 N8 U2 122.1(3) . . ?
C19 N9 C23 116.4(3) . . ?
C19 N9 U2 124.6(3) . 1_565 ?
C23 N9 U2 118.7(2) . 1_565 ?
N11 O18 U2 97.1(2) . . ?
N7 O10 U1 96.6(2) . . ?
N5 O4 U1 97.2(2) . . ?
N10 O14 U2 97.4(2) . . ?
N11 O17 U2 97.1(2) . . ?
N6 O6 U1 97.2(2) . . ?
N7 O9 U1 97.2(2) . . ?
N10 O15 U2 96.5(2) . . ?
N5 O3 U1 95.7(2) . . ?
C9 N4 C13 117.5(3) . . ?
C9 N4 U1 117.9(3) . . ?
C13 N4 U1 124.2(3) . . ?
O8 N6 O6 122.5(4) . . ?
O8 N6 O7 121.9(4) . . ?
O6 N6 O7 115.6(3) . . ?
C22 C21 C20 117.2(3) . . ?
C22 C21 C16 120.9(3) . . ?
C20 C21 C16 121.9(3) . . ?
O11 N7 O10 122.5(3) . . ?
O11 N7 O9 122.2(4) . . ?
O10 N7 O9 115.3(3) . . ?
O11 N7 U1 174.5(3) . . ?
O10 N7 U1 58.2(2) . . ?
O9 N7 U1 57.5(2) . . ?
O19 N11 O18 123.1(3) . . ?
O19 N11 O17 122.2(3) . . ?
O18 N11 O17 114.7(3) . . ?
O19 N11 U2 178.2(3) . . ?
O18 N11 U2 57.41(18) . . ?
O17 N11 U2 57.34(19) . . ?
C15 C16 C17 115.9(3) . . ?
C15 C16 C21 122.7(3) . . ?
C17 C16 C21 121.3(3) . . ?
O5 N5 O4 121.6(3) . . ?
O5 N5 O3 122.4(4) . . ?
O4 N5 O3 116.1(3) . . ?
O5 N5 U1 178.5(3) . . ?
O4 N5 U1 57.28(19) . . ?
O3 N5 U1 58.8(2) . . ?
N9 C23 C22 123.2(4) . . ?
C23 C22 C21 120.1(4) . . ?
O16 N10 O15 123.1(4) . . ?
O16 N10 O14 122.0(4) . . ?
O15 N10 O14 115.0(3) . . ?
O16 N10 U2 178.5(3) . . ?
O15 N10 U2 57.99(19) . . ?
O14 N10 U2 57.0(2) . . ?
N8 C14 C15 123.3(4) . . ?
C16 C15 C14 120.0(4) . . ?
C18 C17 C16 120.6(4) . . ?
C21 C20 C19 118.8(4) . . ?
N4 C9 C10 123.3(4) . . ?
C2 N1 C5 107.0(5) . . ?
C2 N1 C6 127.3(4) . . ?
C5 N1 C6 125.7(4) . . ?
C2 N3 C4 108.5(4) . . ?
C2 N3 C8 126.7(4) . . ?
C4 N3 C8 124.8(4) . . ?
N9 C19 C20 124.3(4) . . ?
C10 C11 C12 117.0(3) . . ?
C10 C11 C11 120.9(5) . 2_746 ?
C12 C11 C11 122.1(4) . 2_746 ?
N8 C18 C17 123.1(4) . . ?
N3 C2 N1 109.6(4) . . ?
N4 C13 C12 122.5(4) . . ?
C11 C12 C13 119.7(4) . . ?
C11 C10 C9 119.9(4) . . ?
N1 C6 C7 112.1(4) . . ?
C5 C4 N3 106.5(5) . . ?
C4 C5 N1 108.4(5) . . ?

_refine_diff_density_max         2.140
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.186

_shelxl_version_number           2013-4

