# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Christopher Cahill'
'Nicholas Deifel'

_publ_contact_author_name        'Christopher Cahill'
_publ_contact_author_email       CAHILL@GWU.EDU

_publ_section_title              
;
The Uranyl Tetrachloride Anion as a
Tecton in the Assembly of U(VI) Hybrid Materials
;

# Attachment 'CIF.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 735930'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Cl4 N2 O2 U1'
_chemical_formula_weight         570.04

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   5.5670(7)
_cell_length_b                   8.5723(10)
_cell_length_c                   8.8394(11)
_cell_angle_alpha                71.139(2)
_cell_angle_beta                 73.078(2)
_cell_angle_gamma                86.534(2)
_cell_volume                     381.64(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             226
_exptl_absorpt_coefficient_mu    11.329
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7117
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         30.17
_reflns_number_total             2059
_reflns_number_gt                2059
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'WINGX (Farrugia, 1998)'

_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)+(0.0409P)²+1.2924P] 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         2059
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.0000 0.0000 0.02686(8) Uani 1 2 d S . .
Cl2 Cl 0.1590(7) 0.3052(2) -0.0555(3) 0.1049(11) Uani 1 1 d . . .
Cl1 Cl 0.0279(5) -0.0662(2) 0.31072(19) 0.0657(5) Uani 1 1 d . . .
O1 O -0.3046(9) 0.0620(10) 0.0644(8) 0.082(2) Uani 1 1 d . . .
N1 N 0.3790(12) 0.2892(9) 0.2514(8) 0.0625(16) Uani 1 1 d . . .
H1 H 0.3530 0.2386 0.1877 0.075 Uiso 1 1 calc R . .
C1 C 0.5264(16) 0.2232(10) 0.3465(9) 0.0618(18) Uani 1 1 d . . .
H1A H 0.5971 0.1222 0.3458 0.074 Uiso 1 1 calc R . .
C2 C 0.5756(14) 0.3037(10) 0.4467(9) 0.0563(16) Uani 1 1 d . . .
H2 H 0.6791 0.2567 0.5140 0.068 Uiso 1 1 calc R . .
C3 C 0.4721(11) 0.4540(9) 0.4478(8) 0.0497(14) Uani 1 1 d . . .
C4 C 0.3125(14) 0.5154(12) 0.3501(11) 0.068(2) Uani 1 1 d . . .
H4 H 0.2337 0.6140 0.3514 0.081 Uiso 1 1 calc R . .
C5 C 0.2693(15) 0.4314(12) 0.2508(11) 0.070(2) Uani 1 1 d . . .
H5 H 0.1640 0.4740 0.1837 0.084 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.02855(12) 0.03192(12) 0.02821(12) -0.01540(8) -0.01470(8) 0.00591(8)
Cl2 0.221(3) 0.0472(9) 0.0625(11) 0.0006(8) -0.0736(17) -0.0488(14)
Cl1 0.1177(16) 0.0540(8) 0.0376(7) -0.0115(6) -0.0429(9) -0.0026(9)
O1 0.037(2) 0.159(6) 0.104(4) -0.106(5) -0.037(3) 0.040(3)
N1 0.065(4) 0.086(4) 0.056(3) -0.048(3) -0.015(3) -0.012(3)
C1 0.076(5) 0.069(4) 0.054(4) -0.038(3) -0.016(3) -0.006(4)
C2 0.058(4) 0.072(4) 0.053(3) -0.038(3) -0.017(3) -0.001(3)
C3 0.034(2) 0.077(4) 0.055(3) -0.047(3) -0.007(2) -0.005(3)
C4 0.051(4) 0.098(6) 0.089(5) -0.068(5) -0.033(4) 0.015(4)
C5 0.056(4) 0.106(6) 0.081(5) -0.062(5) -0.032(4) 0.005(4)

_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 1.734(4) 2 ?
U1 O1 1.734(4) . ?
U1 Cl2 2.6581(17) . ?
U1 Cl2 2.6581(17) 2 ?
U1 Cl1 2.6683(14) . ?
U1 Cl1 2.6683(14) 2 ?
N1 C1 1.318(11) . ?
N1 C5 1.329(11) . ?
N1 H1 0.8600 . ?
C1 C2 1.377(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(10) . ?
C3 C3 1.495(10) 2_666 ?
C4 C5 1.379(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.0(5) 2 . ?
O1 U1 Cl2 91.9(3) 2 . ?
O1 U1 Cl2 88.1(3) . . ?
O1 U1 Cl2 88.1(3) 2 2 ?
O1 U1 Cl2 91.9(3) . 2 ?
Cl2 U1 Cl2 180.00(3) . 2 ?
O1 U1 Cl1 91.2(2) 2 . ?
O1 U1 Cl1 88.8(2) . . ?
Cl2 U1 Cl1 86.78(6) . . ?
Cl2 U1 Cl1 93.22(6) 2 . ?
O1 U1 Cl1 88.8(2) 2 2 ?
O1 U1 Cl1 91.2(2) . 2 ?
Cl2 U1 Cl1 93.22(6) . 2 ?
Cl2 U1 Cl1 86.78(6) 2 2 ?
Cl1 U1 Cl1 180.0 . 2 ?
C1 N1 C5 122.2(6) . . ?
C1 N1 H1 118.9 . . ?
C5 N1 H1 118.9 . . ?
N1 C1 C2 120.0(7) . . ?
N1 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C1 C2 C3 120.4(7) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 117.4(6) . . ?
C2 C3 C3 121.4(8) . 2_666 ?
C4 C3 C3 121.2(8) . 2_666 ?
C5 C4 C3 120.4(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 119.6(8) . . ?
N1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl2 0.86 2.57 3.249(6) 136.7 .
N1 H1 O1 0.86 2.57 3.099(8) 120.4 1_655
N1 H1 Cl1 0.86 2.98 3.531(6) 123.9 .

_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_theta_full        30.17
_diffrn_measured_fraction_theta_full 0.915
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.162

#===END

# Attachment '2.cif'

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 735931'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 Cl4 N2 O2 U'
_chemical_formula_weight         598.1

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.0295(2)
_cell_length_b                   8.2438(2)
_cell_length_c                   8.7676(2)
_cell_angle_alpha                82.81
_cell_angle_beta                 70.63
_cell_angle_gamma                66.07
_cell_volume                     438.111(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.47

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             338
_exptl_absorpt_coefficient_mu    9.875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_T_max  0.467
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8701
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         30.47
_reflns_number_total             2434
_reflns_number_gt                2430
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'WINGX (Farrugia, 1998)'

_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)+(0.0301P)²+0.1653P] 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         2434
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0437
_refine_ls_wR_factor_gt          0.0437
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.5000 0.0000 0.5000 0.02743(5) Uani 1 2 d S . .
Cl1 Cl 0.24066(14) -0.01734(11) 0.79574(9) 0.04422(17) Uani 1 1 d . . .
Cl2 Cl 0.34390(15) -0.19669(13) 0.39170(10) 0.0503(2) Uani 1 1 d . . .
O1 O 0.2919(4) 0.1973(3) 0.4668(3) 0.0451(5) Uani 1 1 d . . .
N1 N 0.9777(4) 0.2853(4) 0.2747(3) 0.0386(5) Uani 1 1 d . . .
H1 H 0.8934 0.2345 0.3342 0.046 Uiso 1 1 calc R . .
C1 C 1.1370(5) 0.1993(4) 0.1438(4) 0.0412(7) Uani 1 1 d . . .
H1A H 1.1567 0.0862 0.1183 0.049 Uiso 1 1 calc R . .
C2 C 1.2710(5) 0.2792(5) 0.0474(4) 0.0406(7) Uani 1 1 d . . .
H2 H 1.3816 0.2203 -0.0445 0.049 Uiso 1 1 calc R . .
C3 C 0.9440(5) 0.4469(5) 0.3169(4) 0.0426(7) Uani 1 1 d . . .
H3 H 0.8322 0.5024 0.4096 0.051 Uiso 1 1 calc R . .
C4 C 1.0751(5) 0.5306(4) 0.2231(4) 0.0431(7) Uani 1 1 d . . .
H4 H 1.0516 0.6438 0.2515 0.052 Uiso 1 1 calc R . .
C5 C 1.2433(5) 0.4466(4) 0.0855(4) 0.0345(6) Uani 1 1 d . . .
C6 C 1.3933(5) 0.5334(5) -0.0191(4) 0.0453(7) Uani 1 1 d . . .
H6A H 1.3212 0.6609 -0.0022 0.054 Uiso 1 1 calc R . .
H6B H 1.4229 0.5091 -0.1319 0.054 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.02853(7) 0.02532(7) 0.02893(8) 0.00217(5) -0.00702(5) -0.01298(5)
Cl1 0.0546(4) 0.0511(4) 0.0320(3) -0.0009(3) -0.0017(3) -0.0344(4)
Cl2 0.0622(5) 0.0668(5) 0.0378(4) -0.0063(4) -0.0042(3) -0.0475(5)
O1 0.0442(12) 0.0341(11) 0.0514(13) 0.0056(9) -0.0187(10) -0.0083(9)
N1 0.0379(13) 0.0466(15) 0.0387(13) 0.0059(11) -0.0088(10) -0.0276(12)
C1 0.0465(16) 0.0409(16) 0.0431(16) -0.0018(13) -0.0080(13) -0.0279(14)
C2 0.0423(16) 0.0484(18) 0.0339(14) -0.0007(12) -0.0054(12) -0.0251(14)
C3 0.0377(15) 0.0436(17) 0.0423(16) -0.0032(13) -0.0037(12) -0.0178(13)
C4 0.0431(16) 0.0316(14) 0.0546(19) 0.0014(13) -0.0126(14) -0.0170(13)
C5 0.0326(13) 0.0373(14) 0.0404(15) 0.0110(11) -0.0148(11) -0.0206(12)
C6 0.0413(16) 0.0491(18) 0.0529(19) 0.0202(15) -0.0169(14) -0.0288(15)

_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 1.762(2) . ?
U1 O1 1.762(2) 2_656 ?
U1 Cl1 2.6554(7) 2_656 ?
U1 Cl1 2.6554(7) . ?
U1 Cl2 2.6934(8) . ?
U1 Cl2 2.6934(8) 2_656 ?
N1 C3 1.333(4) . ?
N1 C1 1.335(4) . ?
N1 H1 0.8600 . ?
C1 C2 1.368(4) . ?
C1 H1A 0.9300 . ?
C2 C5 1.382(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.506(4) . ?
C6 C6 1.511(6) 2_865 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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) . 2_656 ?
O1 U1 Cl1 90.17(8) . 2_656 ?
O1 U1 Cl1 89.83(8) 2_656 2_656 ?
O1 U1 Cl1 89.83(8) . . ?
O1 U1 Cl1 90.17(8) 2_656 . ?
Cl1 U1 Cl1 180.0 2_656 . ?
O1 U1 Cl2 91.02(9) . . ?
O1 U1 Cl2 88.98(9) 2_656 . ?
Cl1 U1 Cl2 91.24(2) 2_656 . ?
Cl1 U1 Cl2 88.76(2) . . ?
O1 U1 Cl2 88.98(9) . 2_656 ?
O1 U1 Cl2 91.02(9) 2_656 2_656 ?
Cl1 U1 Cl2 88.76(2) 2_656 2_656 ?
Cl1 U1 Cl2 91.24(2) . 2_656 ?
Cl2 U1 Cl2 180.0 . 2_656 ?
C3 N1 C1 122.6(3) . . ?
C3 N1 H1 118.7 . . ?
C1 N1 H1 118.7 . . ?
N1 C1 C2 119.3(3) . . ?
N1 C1 H1A 120.3 . . ?
C2 C1 H1A 120.3 . . ?
C1 C2 C5 120.5(3) . . ?
C1 C2 H2 119.8 . . ?
C5 C2 H2 119.8 . . ?
N1 C3 C4 119.6(3) . . ?
N1 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C2 C5 C4 118.0(3) . . ?
C2 C5 C6 120.5(3) . . ?
C4 C5 C6 121.5(3) . . ?
C5 C6 C6 111.5(3) . 2_865 ?
C5 C6 H6A 109.3 . . ?
C6 C6 H6A 109.3 2_865 . ?
C5 C6 H6B 109.3 . . ?
C6 C6 H6B 109.3 2_865 . ?
H6A C6 H6B 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl2 0.86 2.50 3.259(3) 148.1 2_656
N1 H1 Cl1 0.86 2.83 3.367(3) 122.6 2_656

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        30.47
_diffrn_measured_fraction_theta_full 0.917
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.098

#===END

# Attachment '3.cif'

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 735932'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Cl4 N2 O2 U'
_chemical_formula_weight         596.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.0000(2)
_cell_length_b                   8.1759(2)
_cell_length_c                   8.4438(2)
_cell_angle_alpha                81.59
_cell_angle_beta                 73.86
_cell_angle_gamma                66.80
_cell_volume                     426.310(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             274
_exptl_absorpt_coefficient_mu    10.148
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8313
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         30.25
_reflns_number_total             2359
_reflns_number_gt                2359
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'WINGX (Farrugia, 1998)'

_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)+(0.0225P)²+0.0483P] 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         2359
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0142
_refine_ls_wR_factor_ref         0.0343
_refine_ls_wR_factor_gt          0.0343
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.0000 0.0000 0.02308(4) Uani 1 2 d S . .
Cl1 Cl -0.23476(10) -0.03663(9) 0.30177(7) 0.03806(12) Uani 1 1 d . . .
Cl2 Cl 0.15072(12) 0.20506(11) 0.10919(9) 0.04817(16) Uani 1 1 d . . .
O1 O -0.2158(3) 0.1934(2) -0.0359(2) 0.0385(4) Uani 1 1 d . . .
N1 N 0.4467(3) 0.3093(3) 0.7591(3) 0.0342(4) Uani 1 1 d . . .
H1 H 0.3539 0.2616 0.8048 0.041 Uiso 1 1 calc R . .
C1 C 0.6120(4) 0.2246(3) 0.6378(3) 0.0352(5) Uani 1 1 d . . .
H1A H 0.6249 0.1166 0.6042 0.042 Uiso 1 1 calc R . .
C2 C 0.4190(4) 0.4648(3) 0.8125(3) 0.0357(5) Uani 1 1 d . . .
H2 H 0.3016 0.5194 0.8973 0.043 Uiso 1 1 calc R . .
C3 C 0.7626(4) 0.2975(3) 0.5631(3) 0.0322(4) Uani 1 1 d . . .
H3 H 0.8766 0.2402 0.4772 0.039 Uiso 1 1 calc R . .
C4 C 0.5651(4) 0.5436(3) 0.7415(3) 0.0325(4) Uani 1 1 d . . .
H4 H 0.5455 0.6532 0.7762 0.039 Uiso 1 1 calc R . .
C5 C 0.7441(3) 0.4579(3) 0.6164(3) 0.0269(4) Uani 1 1 d . . .
C6 C 0.9038(4) 0.5402(3) 0.5486(3) 0.0308(4) Uani 1 1 d . . .
H6 H 0.8678 0.6568 0.5754 0.037 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.02339(6) 0.02229(6) 0.02308(6) -0.00256(4) -0.00285(4) -0.00930(4)
Cl1 0.0444(3) 0.0463(3) 0.0266(3) -0.0058(2) 0.0027(2) -0.0262(3)
Cl2 0.0593(4) 0.0636(4) 0.0387(3) -0.0149(3) -0.0013(3) -0.0433(4)
O1 0.0340(8) 0.0343(9) 0.0359(9) -0.0023(7) -0.0078(7) -0.0009(7)
N1 0.0313(9) 0.0397(10) 0.0350(10) -0.0009(8) -0.0018(8) -0.0212(8)
C1 0.0375(12) 0.0376(12) 0.0367(12) -0.0070(10) -0.0042(9) -0.0217(10)
C2 0.0298(11) 0.0363(12) 0.0356(12) -0.0053(9) 0.0022(9) -0.0122(9)
C3 0.0313(10) 0.0377(12) 0.0292(11) -0.0080(9) -0.0002(8) -0.0171(9)
C4 0.0318(11) 0.0272(10) 0.0368(12) -0.0046(9) -0.0034(9) -0.0113(8)
C5 0.0261(9) 0.0292(10) 0.0260(10) -0.0002(8) -0.0044(7) -0.0125(8)
C6 0.0347(11) 0.0298(10) 0.0308(11) -0.0020(8) -0.0020(9) -0.0187(9)

_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 1.7624(16) 2 ?
U1 O1 1.7624(16) . ?
U1 Cl1 2.6683(6) 2 ?
U1 Cl1 2.6683(6) . ?
U1 Cl2 2.6758(6) . ?
U1 Cl2 2.6758(6) 2 ?
N1 C2 1.335(3) . ?
N1 C1 1.336(3) . ?
N1 H1 0.8600 . ?
C1 C3 1.371(3) . ?
C1 H1A 0.9300 . ?
C2 C4 1.373(3) . ?
C2 H2 0.9300 . ?
C3 C5 1.395(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.468(3) . ?
C6 C6 1.329(5) 2_766 ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.00(19) 2 . ?
O1 U1 Cl1 89.25(6) 2 2 ?
O1 U1 Cl1 90.75(6) . 2 ?
O1 U1 Cl1 90.75(6) 2 . ?
O1 U1 Cl1 89.25(6) . . ?
Cl1 U1 Cl1 180.00(3) 2 . ?
O1 U1 Cl2 91.22(7) 2 . ?
O1 U1 Cl2 88.78(7) . . ?
Cl1 U1 Cl2 88.51(2) 2 . ?
Cl1 U1 Cl2 91.49(2) . . ?
O1 U1 Cl2 88.78(7) 2 2 ?
O1 U1 Cl2 91.22(7) . 2 ?
Cl1 U1 Cl2 91.49(2) 2 2 ?
Cl1 U1 Cl2 88.51(2) . 2 ?
Cl2 U1 Cl2 180.00(3) . 2 ?
C2 N1 C1 122.9(2) . . ?
C2 N1 H1 118.5 . . ?
C1 N1 H1 118.5 . . ?
N1 C1 C3 119.8(2) . . ?
N1 C1 H1A 120.1 . . ?
C3 C1 H1A 120.1 . . ?
N1 C2 C4 119.6(2) . . ?
N1 C2 H2 120.2 . . ?
C4 C2 H2 120.2 . . ?
C1 C3 C5 119.7(2) . . ?
C1 C3 H3 120.2 . . ?
C5 C3 H3 120.2 . . ?
C2 C4 C5 119.7(2) . . ?
C2 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C3 C5 C4 118.3(2) . . ?
C3 C5 C6 123.1(2) . . ?
C4 C5 C6 118.6(2) . . ?
C6 C6 C5 124.5(3) 2_766 . ?
C6 C6 H6 117.7 2_766 . ?
C5 C6 H6 117.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl2 0.86 2.64 3.318(2) 136.3 1_556
N1 H1 Cl1 0.86 2.65 3.286(2) 132.3 2_556

_diffrn_measured_fraction_theta_max 0.930
_diffrn_reflns_theta_full        30.25
_diffrn_measured_fraction_theta_full 0.930
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.087

#===END

# Attachment '4.cif'

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 735933'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H16 Cl4 N2 O6 U'
_chemical_formula_weight         712.14

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   8.0673(3)
_cell_length_b                   8.6337(3)
_cell_length_c                   9.2526(3)
_cell_angle_alpha                67.9900(10)
_cell_angle_beta                 71.9850(10)
_cell_angle_gamma                77.5720(10)
_cell_volume                     564.57(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             438
_exptl_absorpt_coefficient_mu    7.694
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10041
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         30.35
_reflns_number_total             3078
_reflns_number_gt                3066
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'WINGX (Farrugia, 1998)'

_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)+(0.0263P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3078
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0449
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.0000 0.0000 0.03093(5) Uani 1 2 d S . .
Cl1 Cl 0.33544(10) -0.13230(11) -0.02752(9) 0.05017(18) Uani 1 1 d . . .
Cl2 Cl -0.02146(10) -0.06483(12) 0.31077(9) 0.05231(19) Uani 1 1 d . . .
O1 O 0.0640(3) 0.1990(3) -0.0458(3) 0.0481(5) Uani 1 1 d . . .
N1 N 0.6208(3) 0.2076(3) 0.6593(3) 0.0469(6) Uani 1 1 d . . .
H1 H 0.6909 0.1741 0.7215 0.056 Uiso 1 1 calc R . .
O2 O 0.0149(3) 0.4309(3) 0.1976(2) 0.0473(5) Uani 1 1 d . . .
H4 H -0.0477 0.4595 0.1349 0.071 Uiso 1 1 calc R . .
O3 O 0.2261(3) 0.4794(3) -0.0314(2) 0.0463(5) Uani 1 1 d . . .
C1 C 0.1743(4) 0.4371(4) 0.1188(3) 0.0380(6) Uani 1 1 d . . .
C2 C 0.3108(4) 0.3905(4) 0.2095(4) 0.0457(7) Uani 1 1 d . . .
H2 H 0.4281 0.3800 0.1539 0.055 Uiso 1 1 calc R . .
C3 C 0.2729(4) 0.3637(4) 0.3641(4) 0.0446(7) Uani 1 1 d . . .
H3 H 0.1549 0.3788 0.4162 0.054 Uiso 1 1 calc R . .
C4 C 0.3988(4) 0.3120(4) 0.4633(3) 0.0385(6) Uani 1 1 d . . .
C5 C 0.3456(4) 0.3254(4) 0.6160(3) 0.0440(7) Uani 1 1 d . . .
H5 H 0.2320 0.3715 0.6525 0.053 Uiso 1 1 calc R . .
C6 C 0.5715(4) 0.2449(5) 0.4117(4) 0.0510(8) Uani 1 1 d . . .
H6 H 0.6122 0.2356 0.3093 0.061 Uiso 1 1 calc R . .
C7 C 0.4580(4) 0.2715(4) 0.7131(4) 0.0456(7) Uani 1 1 d . . .
H7 H 0.4212 0.2794 0.8160 0.055 Uiso 1 1 calc R . .
C8 C 0.6802(4) 0.1932(5) 0.5127(4) 0.0571(9) Uani 1 1 d . . .
H8 H 0.7952 0.1481 0.4794 0.068 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.03266(8) 0.03279(8) 0.03053(7) -0.01191(5) -0.01337(5) 0.00037(5)
Cl1 0.0376(4) 0.0706(5) 0.0474(4) -0.0293(4) -0.0180(3) 0.0122(3)
Cl2 0.0445(4) 0.0811(6) 0.0341(3) -0.0241(4) -0.0147(3) 0.0035(4)
O1 0.0556(13) 0.0378(11) 0.0554(13) -0.0156(10) -0.0180(11) -0.0081(9)
N1 0.0457(14) 0.0595(16) 0.0402(13) -0.0168(12) -0.0253(11) 0.0064(12)
O2 0.0418(11) 0.0626(14) 0.0352(10) -0.0128(10) -0.0163(9) 0.0024(10)
O3 0.0434(11) 0.0625(13) 0.0375(10) -0.0199(10) -0.0152(9) -0.0016(10)
C1 0.0391(14) 0.0407(14) 0.0401(14) -0.0179(12) -0.0198(12) 0.0067(11)
C2 0.0363(15) 0.0632(19) 0.0399(15) -0.0211(14) -0.0150(12) 0.0050(13)
C3 0.0356(14) 0.0604(19) 0.0400(15) -0.0173(14) -0.0167(12) 0.0018(13)
C4 0.0358(14) 0.0485(16) 0.0320(13) -0.0111(12) -0.0152(11) -0.0011(12)
C5 0.0355(14) 0.0604(19) 0.0343(14) -0.0160(13) -0.0084(11) -0.0021(13)
C6 0.0443(16) 0.076(2) 0.0396(15) -0.0308(16) -0.0175(13) 0.0103(15)
C7 0.0452(16) 0.0618(19) 0.0315(13) -0.0150(13) -0.0129(12) -0.0052(14)
C8 0.0416(16) 0.083(3) 0.0559(19) -0.0394(19) -0.0237(15) 0.0200(16)

_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 1.760(2) 2 ?
U1 O1 1.760(2) . ?
U1 Cl2 2.6719(7) 2 ?
U1 Cl2 2.6719(7) . ?
U1 Cl1 2.6747(7) 2 ?
U1 Cl1 2.6747(7) . ?
N1 C7 1.329(4) . ?
N1 C8 1.335(4) . ?
N1 H1 0.8600 . ?
O2 C1 1.268(4) . ?
O2 H4 0.8200 . ?
O3 C1 1.251(4) . ?
C1 C2 1.486(4) . ?
C2 C3 1.306(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.466(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C6 1.397(4) . ?
C5 C7 1.363(4) . ?
C5 H5 0.9300 . ?
C6 C8 1.366(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.00(15) 2 . ?
O1 U1 Cl2 89.69(8) 2 2 ?
O1 U1 Cl2 90.31(8) . 2 ?
O1 U1 Cl2 90.31(8) 2 . ?
O1 U1 Cl2 89.69(8) . . ?
Cl2 U1 Cl2 180.00(4) 2 . ?
O1 U1 Cl1 89.53(8) 2 2 ?
O1 U1 Cl1 90.47(8) . 2 ?
Cl2 U1 Cl1 86.81(2) 2 2 ?
Cl2 U1 Cl1 93.19(2) . 2 ?
O1 U1 Cl1 90.47(8) 2 . ?
O1 U1 Cl1 89.53(8) . . ?
Cl2 U1 Cl1 93.19(2) 2 . ?
Cl2 U1 Cl1 86.81(2) . . ?
Cl1 U1 Cl1 180.0 2 . ?
C7 N1 C8 122.7(3) . . ?
C7 N1 H1 118.6 . . ?
C8 N1 H1 118.6 . . ?
C1 O2 H4 109.5 . . ?
O3 C1 O2 124.6(2) . . ?
O3 C1 C2 117.0(3) . . ?
O2 C1 C2 118.4(3) . . ?
C3 C2 C1 122.7(3) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 126.1(3) . . ?
C2 C3 H3 117.0 . . ?
C4 C3 H3 117.0 . . ?
C5 C4 C6 117.9(3) . . ?
C5 C4 C3 119.5(3) . . ?
C6 C4 C3 122.5(3) . . ?
C7 C5 C4 120.6(3) . . ?
C7 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C8 C6 C4 119.5(3) . . ?
C8 C6 H6 120.2 . . ?
C4 C6 H6 120.2 . . ?
N1 C7 C5 119.3(3) . . ?
N1 C7 H7 120.3 . . ?
C5 C7 H7 120.3 . . ?
N1 C8 C6 119.8(3) . . ?
N1 C8 H8 120.1 . . ?
C6 C8 H8 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl2 0.86 2.59 3.259(3) 135.0 2_656
N1 H1 Cl1 0.86 2.66 3.338(3) 136.3 2_656
O2 H4 O3 0.82 1.85 2.656(3) 168.2 2_565

_diffrn_measured_fraction_theta_max 0.903
_diffrn_reflns_theta_full        30.35
_diffrn_measured_fraction_theta_full 0.903
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.096

#===END

# Attachment '5.cif'

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 735934'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H16 Cl4 N2 O2 U'
_chemical_formula_weight         612.13

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   12.8370(3)
_cell_length_b                   11.6971(3)
_cell_length_c                   12.3740(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.24
_cell_angle_gamma                90.00
_cell_volume                     1815.78(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1098
_exptl_absorpt_coefficient_mu    9.532
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17363
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         30.37
_reflns_number_total             2590
_reflns_number_gt                1965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'WINGX (Farrugia, 1998)'

_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)+(0.0173P)²+2.1400P] 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         2590
_refine_ls_number_parameters     102
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0402
_refine_ls_wR_factor_gt          0.0361
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.2500 0.2500 0.5000 0.02993(4) Uani 1 2 d S . .
O1 O 0.36398(15) 0.16747(17) 0.49668(17) 0.0472(5) Uani 1 1 d . . .
Cl1 Cl 0.19983(6) 0.10827(6) 0.64949(6) 0.04740(17) Uani 1 1 d . . .
Cl2 Cl 0.13479(7) 0.11753(7) 0.34254(6) 0.0563(2) Uani 1 1 d . . .
N1 N 0.6113(2) 0.2994(3) 0.5913(2) 0.0613(8) Uani 1 1 d D . .
H1 H 0.6127 0.3335 0.6532 0.074 Uiso 1 1 calc R . .
C1 C 0.6253(3) 0.1868(4) 0.5913(3) 0.0637(10) Uani 1 1 d D . .
H1A H 0.6373 0.1464 0.6576 0.076 Uiso 1 1 calc R . .
C2 C 0.5953(3) 0.3612(3) 0.4994(3) 0.0583(9) Uani 1 1 d D . .
H2 H 0.5860 0.4399 0.5023 0.070 Uiso 1 1 calc R . .
C3 C 0.6222(2) 0.1302(3) 0.4936(3) 0.0505(7) Uani 1 1 d D . .
H3 H 0.6314 0.0513 0.4932 0.061 Uiso 1 1 calc R . .
C4 C 0.5924(2) 0.3085(3) 0.4005(2) 0.0464(7) Uani 1 1 d D . .
H4 H 0.5819 0.3517 0.3360 0.056 Uiso 1 1 calc R . .
C5 C 0.6052(2) 0.1916(2) 0.3953(2) 0.0364(6) Uani 1 1 d D . .
C6 C 0.6009(2) 0.1325(3) 0.2865(2) 0.0488(7) Uani 1 1 d . . .
H6A H 0.6627 0.0833 0.2928 0.059 Uiso 1 1 calc R . .
H6B H 0.6042 0.1895 0.2303 0.059 Uiso 1 1 calc R . .
C7 C 0.5000 0.0612(4) 0.2500 0.0556(12) Uani 1 2 d S . .
H7A H 0.4914 0.0123 0.3108 0.067 Uiso 0.50 1 calc PR . .
H7B H 0.5086 0.0123 0.1892 0.067 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.03398(7) 0.02884(7) 0.02805(7) -0.00021(6) 0.00903(5) 0.00457(6)
O1 0.0433(11) 0.0425(11) 0.0593(12) 0.0034(10) 0.0185(10) 0.0136(9)
Cl1 0.0665(5) 0.0416(4) 0.0367(3) 0.0042(3) 0.0168(3) -0.0036(3)
Cl2 0.0778(5) 0.0569(5) 0.0328(3) -0.0060(3) 0.0085(3) -0.0202(4)
N1 0.0502(16) 0.092(2) 0.0435(16) -0.0225(17) 0.0141(13) -0.0150(16)
C1 0.054(2) 0.095(3) 0.0386(17) 0.0158(19) 0.0025(14) -0.013(2)
C2 0.0533(19) 0.057(2) 0.065(2) -0.0192(18) 0.0137(16) -0.0035(15)
C3 0.0536(18) 0.0478(18) 0.0463(17) 0.0123(14) 0.0019(14) 0.0024(14)
C4 0.0541(18) 0.0427(18) 0.0418(16) -0.0014(13) 0.0086(13) -0.0022(14)
C5 0.0310(13) 0.0417(16) 0.0368(14) -0.0016(12) 0.0078(10) 0.0006(11)
C6 0.0498(17) 0.0528(19) 0.0441(16) -0.0078(14) 0.0104(13) 0.0120(14)
C7 0.081(3) 0.034(2) 0.047(2) 0.000 0.000(2) 0.000

_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 1.7606(18) . ?
U1 O1 1.7606(18) 7_556 ?
U1 Cl1 2.6627(7) 7_556 ?
U1 Cl1 2.6627(7) . ?
U1 Cl2 2.6763(7) . ?
U1 Cl2 2.6763(7) 7_556 ?
N1 C2 1.327(5) . ?
N1 C1 1.330(6) . ?
N1 H1 0.8600 . ?
C1 C3 1.371(5) . ?
C1 H1A 0.9300 . ?
C2 C4 1.363(4) . ?
C2 H2 0.9300 . ?
C3 C5 1.390(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.504(4) . ?
C6 C7 1.526(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C6 1.526(4) 2_655 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?

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 180.00(13) . 7_556 ?
O1 U1 Cl1 90.03(7) . 7_556 ?
O1 U1 Cl1 89.97(7) 7_556 7_556 ?
O1 U1 Cl1 89.97(7) . . ?
O1 U1 Cl1 90.03(7) 7_556 . ?
Cl1 U1 Cl1 180.0 7_556 . ?
O1 U1 Cl2 89.96(7) . . ?
O1 U1 Cl2 90.04(7) 7_556 . ?
Cl1 U1 Cl2 91.86(2) 7_556 . ?
Cl1 U1 Cl2 88.14(2) . . ?
O1 U1 Cl2 90.04(7) . 7_556 ?
O1 U1 Cl2 89.96(7) 7_556 7_556 ?
Cl1 U1 Cl2 88.14(2) 7_556 7_556 ?
Cl1 U1 Cl2 91.86(2) . 7_556 ?
Cl2 U1 Cl2 180.0 . 7_556 ?
C2 N1 C1 122.4(3) . . ?
C2 N1 H1 118.8 . . ?
C1 N1 H1 118.8 . . ?
N1 C1 C3 120.0(3) . . ?
N1 C1 H1A 120.0 . . ?
C3 C1 H1A 120.0 . . ?
N1 C2 C4 119.5(3) . . ?
N1 C2 H2 120.2 . . ?
C4 C2 H2 120.2 . . ?
C1 C3 C5 119.5(3) . . ?
C1 C3 H3 120.3 . . ?
C5 C3 H3 120.3 . . ?
C2 C4 C5 120.6(3) . . ?
C2 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C3 118.0(3) . . ?
C4 C5 C6 121.0(2) . . ?
C3 C5 C6 121.0(3) . . ?
C5 C6 C7 112.5(2) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C6 113.7(4) . 2_655 ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 2_655 . ?
C6 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 2_655 . ?
H7A C7 H7B 107.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl2 0.86 2.37 3.209(3) 165.4 8_556

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        30.37
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.081

#===END

# Attachment '6.cif'

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 735935'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 Cl6 N6 O4 U'
_chemical_formula_weight         865.21

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.1290(4)
_cell_length_b                   9.9708(5)
_cell_length_c                   11.4392(6)
_cell_angle_alpha                71.3090(10)
_cell_angle_beta                 72.5940(10)
_cell_angle_gamma                77.2490(10)
_cell_volume                     727.92(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             538
_exptl_absorpt_coefficient_mu    6.163
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14294
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         30.33
_reflns_number_total             4015
_reflns_number_gt                4015
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'WINGX (Farrugia, 1998)'

_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)+(0.0276P)²+0.1024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4015
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0155
_refine_ls_wR_factor_ref         0.0420
_refine_ls_wR_factor_gt          0.0420
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.0000 0.0000 0.0000 0.02816(4) Uani 1 2 d S . .
Cl1 Cl 0.62456(8) 0.02961(6) 0.13620(5) 0.04361(11) Uani 1 1 d . . .
Cl2 Cl 1.08202(10) -0.23292(6) 0.18413(6) 0.04843(13) Uani 1 1 d . . .
O1 O 1.0606(2) 0.10624(17) 0.07802(15) 0.0396(3) Uani 1 1 d . . .
N1 N 0.7590(3) -0.0111(2) 0.5659(2) 0.0460(5) Uani 1 1 d . . .
H1 H 0.7695 -0.0983 0.6118 0.055 Uiso 1 1 calc R . .
N2 N 0.7076(3) 0.40831(19) 0.35303(17) 0.0351(3) Uani 1 1 d . . .
N3 N 0.6806(3) 0.6208(2) -0.01528(18) 0.0427(4) Uani 1 1 d . . .
H3 H 0.6715 0.6664 -0.0916 0.051 Uiso 1 1 calc R . .
C1 C 0.7278(4) 0.0179(2) 0.4498(2) 0.0439(5) Uani 1 1 d . . .
H1A H 0.7185 -0.0567 0.4205 0.053 Uiso 1 1 calc R . .
C2 C 0.7741(3) 0.0925(3) 0.6117(2) 0.0448(5) Uani 1 1 d . . .
H2A H 0.7933 0.0696 0.6932 0.054 Uiso 1 1 calc R . .
C3 C 0.7095(3) 0.1550(2) 0.3738(2) 0.0384(4) Uani 1 1 d . . .
H3A H 0.6849 0.1742 0.2942 0.046 Uiso 1 1 calc R . .
C4 C 0.7616(3) 0.2311(3) 0.5404(2) 0.0390(4) Uani 1 1 d . . .
H4 H 0.7749 0.3025 0.5723 0.047 Uiso 1 1 calc R . .
C5 C 0.7285(3) 0.2662(2) 0.41790(18) 0.0326(4) Uani 1 1 d . . .
C6 C 0.7579(4) 0.4834(3) 0.0093(2) 0.0452(5) Uani 1 1 d . . .
H6 H 0.8028 0.4392 -0.0563 0.054 Uiso 1 1 calc R . .
C7 C 0.6168(3) 0.6903(2) 0.0749(2) 0.0401(4) Uani 1 1 d . . .
H7 H 0.5659 0.7869 0.0545 0.048 Uiso 1 1 calc R . .
C8 C 0.7720(4) 0.4062(2) 0.1297(2) 0.0404(4) Uani 1 1 d . . .
H8 H 0.8281 0.3107 0.1460 0.048 Uiso 1 1 calc R . .
C9 C 0.6265(3) 0.6190(2) 0.1968(2) 0.0356(4) Uani 1 1 d . . .
H9 H 0.5836 0.6673 0.2596 0.043 Uiso 1 1 calc R . .
C10 C 0.7011(3) 0.4728(2) 0.22800(18) 0.0299(3) Uani 1 1 d . . .
OW1 O 0.7533(4) 0.6261(3) 0.4436(2) 0.0713(6) Uani 1 1 d . . .
Cl3 Cl 0.76915(10) -0.32914(6) 0.69628(5) 0.04582(12) Uani 1 1 d . . .
H2 H 0.699(4) 0.468(3) 0.393(3) 0.043(7) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.03263(5) 0.02710(5) 0.02662(5) -0.01070(3) -0.00793(3) -0.00205(3)
Cl1 0.0359(2) 0.0532(3) 0.0402(3) -0.0174(2) -0.00471(19) -0.0026(2)
Cl2 0.0604(3) 0.0398(3) 0.0402(3) -0.0021(2) -0.0184(2) -0.0023(2)
O1 0.0462(8) 0.0393(7) 0.0419(8) -0.0218(6) -0.0111(6) -0.0071(6)
N1 0.0425(9) 0.0396(9) 0.0426(10) 0.0080(8) -0.0107(8) -0.0076(8)
N2 0.0455(9) 0.0331(8) 0.0268(8) -0.0071(6) -0.0113(7) -0.0037(7)
N3 0.0532(11) 0.0478(10) 0.0277(8) -0.0001(7) -0.0146(7) -0.0175(8)
C1 0.0437(11) 0.0367(10) 0.0461(12) -0.0048(9) -0.0096(9) -0.0074(8)
C2 0.0418(11) 0.0525(12) 0.0304(10) 0.0032(9) -0.0100(8) -0.0074(9)
C3 0.0431(10) 0.0375(10) 0.0339(10) -0.0038(8) -0.0129(8) -0.0083(8)
C4 0.0404(10) 0.0460(11) 0.0283(9) -0.0057(8) -0.0099(8) -0.0059(8)
C5 0.0316(8) 0.0353(9) 0.0273(8) -0.0038(7) -0.0083(7) -0.0030(7)
C6 0.0622(14) 0.0468(11) 0.0290(10) -0.0132(8) -0.0040(9) -0.0179(10)
C7 0.0431(10) 0.0353(9) 0.0388(11) -0.0011(8) -0.0156(9) -0.0047(8)
C8 0.0526(12) 0.0335(9) 0.0312(10) -0.0103(8) -0.0033(8) -0.0059(8)
C9 0.0406(10) 0.0322(9) 0.0328(9) -0.0091(7) -0.0105(8) -0.0006(7)
C10 0.0309(8) 0.0313(8) 0.0262(8) -0.0064(6) -0.0073(6) -0.0039(7)
OW1 0.0869(16) 0.0929(17) 0.0500(11) -0.0361(11) -0.0044(11) -0.0366(13)
Cl3 0.0640(3) 0.0424(3) 0.0275(2) -0.00367(19) -0.0114(2) -0.0088(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.7731(14) 2_755 ?
U1 O1 1.7731(14) . ?
U1 Cl1 2.6701(5) 2_755 ?
U1 Cl1 2.6701(5) . ?
U1 Cl2 2.6785(5) 2_755 ?
U1 Cl2 2.6785(5) . ?
N1 C2 1.335(4) . ?
N1 C1 1.341(3) . ?
N1 H1 0.8600 . ?
N2 C5 1.371(3) . ?
N2 C10 1.378(2) . ?
N2 H2 0.84(3) . ?
N3 C6 1.332(3) . ?
N3 C7 1.338(3) . ?
N3 H3 0.8600 . ?
C1 C3 1.368(3) . ?
C1 H1A 0.9300 . ?
C2 C4 1.361(3) . ?
C2 H2A 0.9300 . ?
C3 C5 1.404(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.410(3) . ?
C4 H4 0.9300 . ?
C6 C8 1.367(3) . ?
C6 H6 0.9300 . ?
C7 C9 1.362(3) . ?
C7 H7 0.9300 . ?
C8 C10 1.397(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(3) . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.00(8) 2_755 . ?
O1 U1 Cl1 89.41(5) 2_755 2_755 ?
O1 U1 Cl1 90.59(5) . 2_755 ?
O1 U1 Cl1 90.59(5) 2_755 . ?
O1 U1 Cl1 89.41(5) . . ?
Cl1 U1 Cl1 180.00(3) 2_755 . ?
O1 U1 Cl2 89.19(6) 2_755 2_755 ?
O1 U1 Cl2 90.81(6) . 2_755 ?
Cl1 U1 Cl2 89.465(19) 2_755 2_755 ?
Cl1 U1 Cl2 90.535(19) . 2_755 ?
O1 U1 Cl2 90.81(6) 2_755 . ?
O1 U1 Cl2 89.19(6) . . ?
Cl1 U1 Cl2 90.535(19) 2_755 . ?
Cl1 U1 Cl2 89.465(19) . . ?
Cl2 U1 Cl2 180.00(4) 2_755 . ?
C2 N1 C1 121.4(2) . . ?
C2 N1 H1 119.3 . . ?
C1 N1 H1 119.3 . . ?
C5 N2 C10 130.07(19) . . ?
C5 N2 H2 118(2) . . ?
C10 N2 H2 112(2) . . ?
C6 N3 C7 122.14(19) . . ?
C6 N3 H3 118.9 . . ?
C7 N3 H3 118.9 . . ?
N1 C1 C3 121.2(2) . . ?
N1 C1 H1A 119.4 . . ?
C3 C1 H1A 119.4 . . ?
N1 C2 C4 120.6(2) . . ?
N1 C2 H2A 119.7 . . ?
C4 C2 H2A 119.7 . . ?
C1 C3 C5 118.8(2) . . ?
C1 C3 H3A 120.6 . . ?
C5 C3 H3A 120.6 . . ?
C2 C4 C5 119.8(2) . . ?
C2 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N2 C5 C3 124.70(19) . . ?
N2 C5 C4 117.1(2) . . ?
C3 C5 C4 118.09(19) . . ?
N3 C6 C8 120.9(2) . . ?
N3 C6 H6 119.6 . . ?
C8 C6 H6 119.6 . . ?
N3 C7 C9 119.7(2) . . ?
N3 C7 H7 120.2 . . ?
C9 C7 H7 120.2 . . ?
C6 C8 C10 119.1(2) . . ?
C6 C8 H8 120.4 . . ?
C10 C8 H8 120.4 . . ?
C7 C9 C10 120.1(2) . . ?
C7 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C8 125.14(18) . . ?
N2 C10 C9 116.80(18) . . ?
C8 C10 C9 117.97(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl3 0.86 2.19 3.036(2) 166.8 .
N2 H2 OW1 0.84(3) 1.99(3) 2.802(3) 162(3) .
N3 H3 Cl3 0.86 2.30 3.061(2) 147.0 1_564

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        30.33
_diffrn_measured_fraction_theta_full 0.918
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.073

#===END

# Attachment '7.cif'

data_compound7
_database_code_depnum_ccdc_archive 'CCDC 735936'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 Cl6 N4 O4 U'
_chemical_formula_weight         835.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   7.0230(2)
_cell_length_b                   15.4120(4)
_cell_length_c                   13.4514(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.76
_cell_angle_gamma                90.00
_cell_volume                     1420.00(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-green
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    6.313
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27602
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         30.32
_reflns_number_total             4025
_reflns_number_gt                3333
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'WINGX (Farrugia, 1998)'

_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)+(0.0295P)²+0.9335P] 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         4025
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0508
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.0000 0.0000 0.02803(4) Uani 1 2 d S . .
Cl1 Cl -0.02084(9) -0.17288(4) 0.01253(4) 0.03785(13) Uani 1 1 d . . .
Cl2 Cl 0.23772(12) 0.45119(4) 0.89536(5) 0.05334(18) Uani 1 1 d . . .
Cl3 Cl -0.14592(18) -0.01153(5) -0.19958(6) 0.0619(2) Uani 1 1 d . . .
O1 O -0.2399(3) 0.00836(10) 0.0201(2) 0.0472(5) Uani 1 1 d . . .
N2 N 0.4658(3) 0.32333(12) 0.04167(14) 0.0326(4) Uani 1 1 d . . .
HN2 H 0.4387 0.3613 -0.0062 0.039 Uiso 1 1 calc R . .
N1 N 0.4967(3) 0.18713(14) -0.28994(14) 0.0379(4) Uani 1 1 d . . .
H1 H 0.4913 0.1755 -0.3530 0.046 Uiso 1 1 calc R . .
C3 C 0.5539(3) 0.28707(15) -0.15511(17) 0.0330(5) Uani 1 1 d . . .
H3 H 0.5893 0.3426 -0.1308 0.040 Uiso 1 1 calc R . .
C5 C 0.4608(3) 0.14084(15) -0.12879(18) 0.0346(5) Uani 1 1 d . . .
H5 H 0.4319 0.0973 -0.0866 0.041 Uiso 1 1 calc R . .
C6 C 0.5097(3) 0.22441(14) -0.09056(16) 0.0276(4) Uani 1 1 d . . .
C7 C 0.5117(3) 0.24266(16) 0.01747(15) 0.0286(4) Uani 1 1 d . . .
C8 C 0.5556(4) 0.18140(17) 0.09434(18) 0.0383(5) Uani 1 1 d . . .
H8 H 0.5893 0.1251 0.0801 0.046 Uiso 1 1 calc R . .
C4 C 0.4563(4) 0.12441(16) -0.22934(19) 0.0397(5) Uani 1 1 d . . .
H4 H 0.4249 0.0691 -0.2556 0.048 Uiso 1 1 calc R . .
C9 C 0.5488(4) 0.20520(19) 0.19324(18) 0.0438(6) Uani 1 1 d . . .
H9 H 0.5757 0.1643 0.2453 0.053 Uiso 1 1 calc R . .
C10 C 0.4599(4) 0.34764(18) 0.13633(18) 0.0416(6) Uani 1 1 d . . .
H10 H 0.4271 0.4044 0.1491 0.050 Uiso 1 1 calc R . .
C2 C 0.5452(4) 0.26698(16) -0.25598(18) 0.0371(5) Uani 1 1 d . . .
H2 H 0.5731 0.3091 -0.3001 0.044 Uiso 1 1 calc R . .
C11 C 0.5024(4) 0.2890(2) 0.21459(18) 0.0460(6) Uani 1 1 d . . .
H11 H 0.4999 0.3054 0.2808 0.055 Uiso 1 1 calc R . .
OW1 O 0.0851(3) 0.61659(12) 0.97984(14) 0.0537(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.03305(7) 0.02317(6) 0.03155(7) 0.00361(4) 0.01504(4) 0.00477(4)
Cl1 0.0532(4) 0.0254(2) 0.0368(3) 0.0028(2) 0.0136(2) 0.0035(2)
Cl2 0.0742(5) 0.0415(3) 0.0438(3) 0.0076(3) 0.0118(3) 0.0222(3)
Cl3 0.1010(7) 0.0453(4) 0.0361(3) 0.0040(3) 0.0077(4) 0.0066(4)
O1 0.0411(11) 0.0363(10) 0.0719(15) 0.0083(8) 0.0287(10) 0.0083(7)
N2 0.0405(10) 0.0304(9) 0.0270(8) -0.0001(7) 0.0074(8) 0.0054(8)
N1 0.0389(11) 0.0470(12) 0.0284(9) -0.0072(8) 0.0086(8) 0.0051(9)
C3 0.0403(12) 0.0294(10) 0.0301(10) -0.0018(8) 0.0095(9) -0.0011(9)
C5 0.0401(12) 0.0271(11) 0.0366(11) 0.0003(9) 0.0087(10) -0.0005(9)
C6 0.0278(10) 0.0294(10) 0.0260(9) -0.0005(8) 0.0065(8) 0.0042(8)
C7 0.0281(10) 0.0315(11) 0.0267(10) 0.0018(8) 0.0073(9) 0.0013(8)
C8 0.0418(13) 0.0383(13) 0.0353(11) 0.0095(10) 0.0100(10) 0.0091(10)
C4 0.0425(13) 0.0337(12) 0.0415(12) -0.0104(10) 0.0064(10) 0.0016(10)
C9 0.0433(14) 0.0573(16) 0.0294(11) 0.0128(11) 0.0050(10) 0.0029(12)
C10 0.0475(14) 0.0437(13) 0.0355(12) -0.0097(10) 0.0129(11) 0.0025(11)
C2 0.0407(13) 0.0406(13) 0.0325(11) 0.0024(10) 0.0139(10) 0.0017(10)
C11 0.0438(14) 0.0692(18) 0.0259(11) -0.0049(11) 0.0098(10) -0.0028(13)
OW1 0.0823(15) 0.0400(10) 0.0424(10) 0.0044(8) 0.0213(10) 0.0063(10)

_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 1.769(2) . ?
U1 O1 1.769(2) 3 ?
U1 Cl3 2.6597(8) . ?
U1 Cl3 2.6597(8) 3 ?
U1 Cl1 2.6758(6) 3 ?
U1 Cl1 2.6758(6) . ?
N2 C10 1.337(3) . ?
N2 C7 1.342(3) . ?
N2 HN2 0.8600 . ?
N1 C2 1.330(3) . ?
N1 C4 1.335(3) . ?
N1 H1 0.8600 . ?
C3 C6 1.379(3) . ?
C3 C2 1.380(3) . ?
C3 H3 0.9300 . ?
C5 C4 1.369(3) . ?
C5 C6 1.401(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.477(3) . ?
C7 C8 1.384(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
C9 C11 1.377(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.00(16) . 3 ?
O1 U1 Cl3 89.50(9) . . ?
O1 U1 Cl3 90.50(9) 3 . ?
O1 U1 Cl3 90.50(9) . 3 ?
O1 U1 Cl3 89.50(9) 3 3 ?
Cl3 U1 Cl3 180.00(5) . 3 ?
O1 U1 Cl1 90.25(5) . 3 ?
O1 U1 Cl1 89.75(5) 3 3 ?
Cl3 U1 Cl1 90.983(19) . 3 ?
Cl3 U1 Cl1 89.017(19) 3 3 ?
O1 U1 Cl1 89.75(5) . . ?
O1 U1 Cl1 90.25(5) 3 . ?
Cl3 U1 Cl1 89.017(19) . . ?
Cl3 U1 Cl1 90.983(19) 3 . ?
Cl1 U1 Cl1 180.000(2) 3 . ?
C10 N2 C7 123.4(2) . . ?
C10 N2 HN2 118.3 . . ?
C7 N2 HN2 118.3 . . ?
C2 N1 C4 122.2(2) . . ?
C2 N1 H1 118.9 . . ?
C4 N1 H1 118.9 . . ?
C6 C3 C2 119.7(2) . . ?
C6 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C3 C6 C5 118.9(2) . . ?
C3 C6 C7 122.1(2) . . ?
C5 C6 C7 119.0(2) . . ?
N2 C7 C8 118.5(2) . . ?
N2 C7 C6 117.67(19) . . ?
C8 C7 C6 123.9(2) . . ?
C7 C8 C9 119.1(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N1 C4 C5 120.5(2) . . ?
N1 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C11 C9 C8 120.4(2) . . ?
C11 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N2 C10 C11 120.0(2) . . ?
N2 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N1 C2 C3 119.8(2) . . ?
N1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C10 C11 C9 118.7(2) . . ?
C10 C11 H11 120.7 . . ?
C9 C11 H11 120.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 HN2 Cl2 0.86 2.20 2.9880(19) 152.4 1_554
N1 H1 OW1 0.86 1.90 2.718(3) 157.9 2_545

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        30.32
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.081

#===END


