# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1429293'
_audit_update_record             
;
2015-10-02 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'uranyl acrylate'
_chemical_melting_point          ?
_chemical_formula_moiety         '(C6 H6 O6 U)'
_chemical_formula_sum            'C6 H6 O6 U'
_chemical_formula_weight         412.14

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'
H H 0.0000 0.0000 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'

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

_cell_length_a                   13.3140(11)
_cell_length_b                   9.7055(8)
_cell_length_c                   7.0691(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     913.47(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    17.764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  1.43
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(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 2 CCDC area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3030
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1137
_reflns_number_gt                894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0330P)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         1137
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.47629(3) -0.28235(4) 0.0000 0.03199(16) Uani 1 2 d S . .
C1 C 0.6592(8) -0.0283(13) 0.0000 0.038(3) Uani 1 2 d S . .
C2 C 0.7702(9) -0.0314(14) 0.0000 0.058(4) Uani 1 2 d S . .
H2 H 0.8005 -0.1178 0.0000 0.070 Uiso 1 2 calc SR . .
C3 C 0.8275(9) 0.0716(14) 0.0000 0.055(3) Uani 1 2 d S . .
H3A H 0.8007 0.1600 0.0000 0.066 Uiso 1 2 calc SR . .
H3B H 0.8968 0.0593 0.0000 0.066 Uiso 1 2 calc SR . .
C4 C 0.3124(8) -0.4820(11) 0.0000 0.036(3) Uani 1 2 d S . .
C5 C 0.2257(9) -0.5751(13) 0.0000 0.055(4) Uani 1 2 d S . .
H5 H 0.2371 -0.6697 0.0000 0.066 Uiso 1 2 calc SR . .
C6 C 0.1339(9) -0.5310(14) 0.0000 0.054(3) Uani 1 2 d S . .
H6A H 0.1210 -0.4368 0.0000 0.065 Uiso 1 2 calc SR . .
H6B H 0.0809 -0.5934 0.0000 0.065 Uiso 1 2 calc SR . .
O1 O 0.4768(5) -0.2852(6) 0.2482(11) 0.0560(18) Uani 1 1 d . . .
O2 O 0.6118(5) 0.0785(8) 0.0000 0.045(2) Uani 1 2 d S . .
O3 O 0.6173(6) -0.1451(9) 0.0000 0.064(3) Uani 1 2 d S . .
O4 O 0.3027(6) -0.3559(8) 0.0000 0.054(2) Uani 1 2 d S . .
O5 O 0.4033(6) -0.5311(8) 0.0000 0.044(2) Uani 1 2 d S . .

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 0.0226(2) 0.0204(2) 0.0530(3) 0.000 0.000 0.00181(17)
C1 0.023(5) 0.042(7) 0.050(7) 0.000 0.000 -0.006(5)
C2 0.033(6) 0.046(8) 0.095(11) 0.000 0.000 -0.007(7)
C3 0.023(6) 0.050(8) 0.091(9) 0.000 0.000 -0.002(6)
C4 0.028(5) 0.024(6) 0.057(7) 0.000 0.000 0.006(5)
C5 0.029(6) 0.023(6) 0.115(11) 0.000 0.000 -0.002(5)
C6 0.030(6) 0.059(8) 0.073(9) 0.000 0.000 -0.008(6)
O1 0.057(4) 0.050(4) 0.061(4) -0.003(3) 0.001(3) 0.018(3)
O2 0.026(4) 0.020(4) 0.090(6) 0.000 0.000 0.000(3)
O3 0.022(4) 0.034(5) 0.135(8) 0.000 0.000 -0.004(4)
O4 0.030(4) 0.022(4) 0.110(7) 0.000 0.000 0.000(4)
O5 0.023(4) 0.027(4) 0.083(6) 0.000 0.000 0.008(3)

_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 1.755(7) 6 ?
U1 O1 1.755(7) . ?
U1 O2 2.300(8) 5_655 ?
U1 O3 2.302(8) . ?
U1 O5 2.419(7) 5_645 ?
U1 O4 2.419(8) . ?
U1 O5 2.602(8) . ?
U1 C4 2.918(11) . ?
C1 O2 1.214(14) . ?
C1 O3 1.263(13) . ?
C1 C2 1.478(16) . ?
C2 C3 1.258(17) . ?
C4 O4 1.231(12) . ?
C4 O5 1.300(12) . ?
C4 C5 1.466(16) . ?
C5 C6 1.296(16) . ?
O2 U1 2.300(8) 5_655 ?
O5 U1 2.419(7) 5_645 ?

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 178.1(4) 6 . ?
O1 U1 O2 90.9(2) 6 5_655 ?
O1 U1 O2 90.9(2) . 5_655 ?
O1 U1 O3 90.3(2) 6 . ?
O1 U1 O3 90.3(2) . . ?
O2 U1 O3 85.3(3) 5_655 . ?
O1 U1 O5 89.17(19) 6 5_645 ?
O1 U1 O5 89.17(19) . 5_645 ?
O2 U1 O5 169.1(3) 5_655 5_645 ?
O3 U1 O5 83.8(3) . 5_645 ?
O1 U1 O4 90.0(2) 6 . ?
O1 U1 O4 90.0(2) . . ?
O2 U1 O4 76.5(3) 5_655 . ?
O3 U1 O4 161.8(3) . . ?
O5 U1 O4 114.4(3) 5_645 . ?
O1 U1 O5 89.2(2) 6 . ?
O1 U1 O5 89.2(2) . . ?
O2 U1 O5 127.4(2) 5_655 . ?
O3 U1 O5 147.3(3) . . ?
O5 U1 O5 63.4(3) 5_645 . ?
O4 U1 O5 50.9(2) . . ?
O1 U1 C4 89.6(2) 6 . ?
O1 U1 C4 89.6(2) . . ?
O2 U1 C4 100.9(3) 5_655 . ?
O3 U1 C4 173.7(3) . . ?
O5 U1 C4 89.9(3) 5_645 . ?
O4 U1 C4 24.5(3) . . ?
O5 U1 C4 26.5(2) . . ?
O2 C1 O3 122.5(10) . . ?
O2 C1 C2 122.5(11) . . ?
O3 C1 C2 115.0(12) . . ?
C3 C2 C1 126.2(14) . . ?
O4 C4 O5 117.5(10) . . ?
O4 C4 C5 122.0(10) . . ?
O5 C4 C5 120.4(10) . . ?
O4 C4 U1 54.4(6) . . ?
O5 C4 U1 63.1(6) . . ?
C5 C4 U1 176.5(8) . . ?
C6 C5 C4 122.6(12) . . ?
C1 O2 U1 179.3(7) . 5_655 ?
C1 O3 U1 151.5(8) . . ?
C4 O4 U1 101.1(7) . . ?
C4 O5 U1 153.0(7) . 5_645 ?
C4 O5 U1 90.4(6) . . ?
U1 O5 U1 116.6(3) 5_645 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.546
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.221
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1429294'
_audit_update_record             
;
2015-10-02 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H10.44 O8.22 U'
_chemical_formula_weight         452.17

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'
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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.5621(8)
_cell_length_b                   19.5621(8)
_cell_length_c                   8.7321(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2893.9(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1420
_cell_measurement_theta_min      3.3440
_cell_measurement_theta_max      30.3875

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2777
_exptl_crystal_size_mid          0.1761
_exptl_crystal_size_min          0.1395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1838
_exptl_absorpt_coefficient_mu    12.640
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_diffrn_ambient_temperature      295(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2991
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         27.48
_reflns_number_total             1464
_reflns_number_gt                1369
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0587P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1464
_refine_ls_number_parameters     79
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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 1.0000 0.0000 0.03537(7) Uani 1 2 d S . .
O1 O 0.54318(19) 1.09781(19) 0.0654(4) 0.0533(10) Uani 1 1 d . . .
O2 O 0.47886(18) 1.0519(2) -0.2502(4) 0.0543(10) Uani 1 1 d . . .
O3 O 0.58355(18) 1.0412(2) -0.2354(5) 0.0570(10) Uani 1 1 d . . .
O4 O 0.62975(16) 1.01215(17) 0.0330(4) 0.0516(10) Uani 1 1 d D . .
O5 O 0.6667 1.3333 -0.6667 0.036(3) Uiso 0.67 6 d SP . .
C1 C 0.5430(3) 1.0637(3) -0.3105(6) 0.0496(14) Uani 1 1 d . . .
C2 C 0.5711(3) 1.1010(4) -0.4609(7) 0.0678(18) Uani 1 1 d . . .
H3 H 0.6145 1.1005 -0.5032 0.081 Uiso 1 1 calc R . .
C3 C 0.5402(5) 1.1340(5) -0.5373(10) 0.109(3) Uani 1 1 d . . .
H4 H 0.4967 1.1355 -0.4984 0.130 Uiso 1 1 calc R . .
H5 H 0.5610 1.1565 -0.6320 0.130 Uiso 1 1 calc R . .
H1 H 0.6347(9) 0.9677(6) 0.059(5) 0.09(2) Uiso 1 1 d D . .
H2 H 0.6695(11) 1.0476(17) -0.036(2) 0.08(2) Uiso 1 1 d 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 0.02741(9) 0.03340(9) 0.04822(17) 0.00225(8) 0.00012(8) 0.01741(6)
O1 0.0478(15) 0.0436(15) 0.070(2) -0.0064(16) -0.0058(17) 0.0238(12)
O2 0.0465(14) 0.0723(18) 0.055(2) 0.0102(17) 0.0043(16) 0.0381(13)
O3 0.0365(13) 0.083(2) 0.060(2) 0.0137(18) 0.0058(15) 0.0368(13)
O4 0.0301(12) 0.0469(14) 0.078(2) 0.0246(16) 0.0102(16) 0.0197(11)
C1 0.038(2) 0.051(2) 0.057(3) 0.007(2) 0.003(2) 0.0204(18)
C2 0.067(3) 0.085(3) 0.057(3) 0.012(3) 0.004(3) 0.042(3)
C3 0.107(4) 0.162(6) 0.089(5) 0.051(5) 0.035(4) 0.092(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 1.756(3) 10_675 ?
U1 O1 1.756(3) . ?
U1 O4 2.445(3) 10_675 ?
U1 O4 2.445(3) . ?
U1 O3 2.496(4) . ?
U1 O3 2.496(4) 10_675 ?
U1 O2 2.530(4) 10_675 ?
U1 O2 2.530(4) . ?
U1 C1 2.926(5) 10_675 ?
U1 C1 2.926(5) . ?
O2 C1 1.271(6) . ?
O3 C1 1.266(7) . ?
C1 C2 1.470(8) . ?
C2 C3 1.272(11) . ?

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 180.000(1) 10_675 . ?
O1 U1 O4 86.87(15) 10_675 10_675 ?
O1 U1 O4 93.13(15) . 10_675 ?
O1 U1 O4 93.13(15) 10_675 . ?
O1 U1 O4 86.87(15) . . ?
O4 U1 O4 180.0 10_675 . ?
O1 U1 O3 87.95(15) 10_675 . ?
O1 U1 O3 92.05(15) . . ?
O4 U1 O3 114.51(12) 10_675 . ?
O4 U1 O3 65.49(12) . . ?
O1 U1 O3 92.05(15) 10_675 10_675 ?
O1 U1 O3 87.95(15) . 10_675 ?
O4 U1 O3 65.49(12) 10_675 10_675 ?
O4 U1 O3 114.51(12) . 10_675 ?
O3 U1 O3 180.0(2) . 10_675 ?
O1 U1 O2 85.95(15) 10_675 10_675 ?
O1 U1 O2 94.05(15) . 10_675 ?
O4 U1 O2 115.66(11) 10_675 10_675 ?
O4 U1 O2 64.34(11) . 10_675 ?
O3 U1 O2 128.96(12) . 10_675 ?
O3 U1 O2 51.04(12) 10_675 10_675 ?
O1 U1 O2 94.05(15) 10_675 . ?
O1 U1 O2 85.95(15) . . ?
O4 U1 O2 64.34(11) 10_675 . ?
O4 U1 O2 115.66(11) . . ?
O3 U1 O2 51.04(12) . . ?
O3 U1 O2 128.96(12) 10_675 . ?
O2 U1 O2 180.0 10_675 . ?
O1 U1 C1 87.61(16) 10_675 10_675 ?
O1 U1 C1 92.39(16) . 10_675 ?
O4 U1 C1 90.24(13) 10_675 10_675 ?
O4 U1 C1 89.76(13) . 10_675 ?
O3 U1 C1 154.55(14) . 10_675 ?
O3 U1 C1 25.45(14) 10_675 10_675 ?
O2 U1 C1 25.65(13) 10_675 10_675 ?
O2 U1 C1 154.35(13) . 10_675 ?
O1 U1 C1 92.39(16) 10_675 . ?
O1 U1 C1 87.61(16) . . ?
O4 U1 C1 89.76(13) 10_675 . ?
O4 U1 C1 90.24(13) . . ?
O3 U1 C1 25.45(14) . . ?
O3 U1 C1 154.55(14) 10_675 . ?
O2 U1 C1 154.35(13) 10_675 . ?
O2 U1 C1 25.65(13) . . ?
C1 U1 C1 180.0(2) 10_675 . ?
C1 O2 U1 94.9(3) . . ?
C1 O3 U1 96.6(3) . . ?
O3 C1 O2 117.2(5) . . ?
O3 C1 C2 119.5(5) . . ?
O2 C1 C2 123.4(5) . . ?
O3 C1 U1 57.9(3) . . ?
O2 C1 U1 59.5(3) . . ?
C2 C1 U1 175.0(4) . . ?
C3 C2 C1 124.4(7) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.471
_refine_diff_density_min         -3.390
_refine_diff_density_rms         0.233
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1429295'
_audit_update_record             
;
2015-10-02 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H12 O9 U'
_chemical_formula_weight         466.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   11.6745(18)
_cell_length_b                   12.4709(4)
_cell_length_c                   16.003(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 148.27(4)
_cell_angle_gamma                90.00
_cell_volume                     1225.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1891
_cell_measurement_theta_min      3.1223
_cell_measurement_theta_max      30.5569

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1909
_exptl_crystal_size_mid          0.0848
_exptl_crystal_size_min          0.0229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    13.275
_exptl_absorpt_correction_T_min  0.55017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5953
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2803
_reflns_number_gt                2193
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0247P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2803
_refine_ls_number_parameters     187
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_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 0.07972(4) 0.25915(2) 0.39561(3) 0.03808(11) Uani 1 1 d . A .
O1 O 0.0975(8) 0.1448(4) 0.3436(6) 0.0499(13) Uani 1 1 d . . .
O2 O 0.0568(8) 0.3712(4) 0.4467(6) 0.0539(13) Uani 1 1 d . . .
O3 O 0.4789(8) 0.2555(4) 0.6733(6) 0.0546(15) Uani 1 1 d . . .
O4 O 0.2815(8) 0.1551(4) 0.6307(6) 0.0543(14) Uani 1 1 d . . .
O5 O -0.1468(9) 0.1558(4) 0.3524(7) 0.0517(13) Uani 1 1 d D . .
O6 O -0.3180(9) 0.2737(5) 0.1194(6) 0.0617(16) Uani 1 1 d . A .
O7 O -0.1075(9) 0.3659(5) 0.1685(6) 0.0620(15) Uani 1 1 d . A .
O8 O 0.3290(9) 0.3484(5) 0.4473(7) 0.0567(14) Uani 1 1 d D . .
O9 O 0.1377(10) 0.4455(5) 0.1867(7) 0.0578(14) Uani 1 1 d D . .
C1 C 0.4639(12) 0.1887(7) 0.7234(9) 0.0507(19) Uani 1 1 d . . .
C2 C 0.6723(16) 0.1545(8) 0.8933(11) 0.071(3) Uani 1 1 d . . .
H2A H 0.8013 0.1871 0.9568 0.085 Uiso 1 1 calc R . .
C3 C 0.6799(18) 0.0856(9) 0.9520(12) 0.088(3) Uani 1 1 d . . .
H3A H 0.5528 0.0519 0.8907 0.106 Uiso 1 1 calc R . .
H3B H 0.8129 0.0668 1.0581 0.106 Uiso 1 1 calc R . .
C4 C -0.2958(14) 0.3410(8) 0.0737(9) 0.059(2) Uani 1 1 d . . .
C5A C -0.514(4) 0.374(2) -0.089(2) 0.057(6) Uani 0.50 1 d P A 1
H5A H -0.6404 0.3411 -0.1491 0.068 Uiso 0.50 1 calc PR A 1
C6A C -0.514(5) 0.4550(18) -0.145(3) 0.081(8) Uani 0.50 1 d P A 1
H6A1 H -0.3831 0.4853 -0.0808 0.098 Uiso 0.50 1 calc PR A 1
H6A2 H -0.6451 0.4808 -0.2471 0.098 Uiso 0.50 1 calc PR A 1
C6B C -0.642(4) 0.408(2) -0.180(3) 0.098(8) Uani 0.50 1 d P A 2
H6B1 H -0.6890 0.3745 -0.1604 0.118 Uiso 0.50 1 calc PR A 2
H6B2 H -0.7411 0.4445 -0.2749 0.118 Uiso 0.50 1 calc PR A 2
C5B C -0.461(5) 0.404(3) -0.087(3) 0.070(8) Uani 0.50 1 d P A 2
H5B H -0.4130 0.4371 -0.1056 0.084 Uiso 0.50 1 calc PR A 2
H1 H 0.116(13) 0.418(6) 0.120(8) 0.08(3) Uiso 1 1 d D . .
H2 H 0.016(9) 0.444(8) 0.147(10) 0.12(4) Uiso 1 1 d D . .
H3 H -0.192(12) 0.083(2) 0.319(9) 0.07(3) Uiso 1 1 d D . .
H4 H -0.285(7) 0.186(7) 0.274(7) 0.08(3) Uiso 1 1 d D . .
H5 H 0.412(8) 0.293(3) 0.477(7) 0.019(15) Uiso 1 1 d D . .
H6 H 0.290(14) 0.369(7) 0.369(8) 0.10(3) Uiso 1 1 d 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 0.02787(15) 0.04639(18) 0.03252(15) -0.00021(12) 0.02447(14) -0.00037(12)
O1 0.043(3) 0.057(3) 0.046(3) 0.000(3) 0.037(3) 0.007(3)
O2 0.042(3) 0.060(3) 0.046(3) -0.007(3) 0.035(3) -0.005(3)
O3 0.030(3) 0.081(4) 0.036(3) 0.001(3) 0.025(3) -0.008(3)
O4 0.039(3) 0.069(4) 0.037(3) 0.005(3) 0.029(3) -0.008(3)
O5 0.035(3) 0.048(3) 0.060(3) -0.004(3) 0.038(3) -0.003(3)
O6 0.032(3) 0.091(4) 0.040(3) -0.010(3) 0.026(3) -0.006(3)
O7 0.048(4) 0.067(4) 0.044(3) 0.014(3) 0.035(3) 0.002(3)
O8 0.045(3) 0.072(4) 0.059(3) 0.018(3) 0.045(3) 0.012(3)
O9 0.065(4) 0.064(4) 0.063(4) 0.007(3) 0.057(4) 0.012(3)
C1 0.041(4) 0.066(5) 0.036(4) 0.002(4) 0.031(4) 0.005(4)
C2 0.074(7) 0.077(6) 0.063(6) 0.012(5) 0.058(6) 0.006(5)
C3 0.076(7) 0.092(8) 0.062(6) 0.002(6) 0.054(6) 0.007(6)
C4 0.045(5) 0.070(6) 0.039(4) 0.005(4) 0.032(4) 0.011(5)
C5A 0.022(10) 0.087(16) 0.029(9) 0.030(10) 0.017(10) 0.011(11)
C6A 0.09(2) 0.060(14) 0.077(17) 0.019(12) 0.068(17) 0.002(13)
C6B 0.09(2) 0.10(2) 0.084(19) 0.029(17) 0.073(19) 0.019(19)
C5B 0.056(17) 0.09(2) 0.081(19) 0.005(16) 0.060(17) -0.002(14)

_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 1.750(5) . ?
U1 O2 1.751(5) . ?
U1 O5 2.455(5) . ?
U1 O6 2.494(6) . ?
U1 O3 2.498(6) . ?
U1 O7 2.499(5) . ?
U1 O8 2.510(5) . ?
U1 O4 2.512(5) . ?
U1 C4 2.896(9) . ?
U1 C1 2.896(8) . ?
O3 C1 1.267(9) . ?
O4 C1 1.240(9) . ?
O6 C4 1.276(10) . ?
O7 C4 1.247(9) . ?
C1 C2 1.497(11) . ?
C2 C3 1.218(11) . ?
C4 C5A 1.47(2) . ?
C4 C5B 1.58(3) . ?
C5A C6A 1.34(3) . ?
C6B C5B 1.15(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 O2 178.2(2) . . ?
O1 U1 O5 88.5(2) . . ?
O2 U1 O5 89.7(2) . . ?
O1 U1 O6 90.7(2) . . ?
O2 U1 O6 88.6(2) . . ?
O5 U1 O6 66.6(2) . . ?
O1 U1 O3 92.0(2) . . ?
O2 U1 O3 88.8(2) . . ?
O5 U1 O3 115.10(18) . . ?
O6 U1 O3 176.85(18) . . ?
O1 U1 O7 93.0(2) . . ?
O2 U1 O7 87.8(2) . . ?
O5 U1 O7 118.03(19) . . ?
O6 U1 O7 51.42(19) . . ?
O3 U1 O7 126.71(18) . . ?
O1 U1 O8 86.8(2) . . ?
O2 U1 O8 95.0(2) . . ?
O5 U1 O8 174.56(18) . . ?
O6 U1 O8 116.14(19) . . ?
O3 U1 O8 62.37(18) . . ?
O7 U1 O8 65.02(19) . . ?
O1 U1 O4 87.3(2) . . ?
O2 U1 O4 91.9(2) . . ?
O5 U1 O4 64.14(18) . . ?
O6 U1 O4 130.76(19) . . ?
O3 U1 O4 51.09(17) . . ?
O7 U1 O4 177.80(17) . . ?
O8 U1 O4 112.84(18) . . ?
O1 U1 C4 93.1(2) . . ?
O2 U1 C4 87.0(2) . . ?
O5 U1 C4 92.6(2) . . ?
O6 U1 C4 26.1(2) . . ?
O3 U1 C4 151.9(2) . . ?
O7 U1 C4 25.4(2) . . ?
O8 U1 C4 90.4(2) . . ?
O4 U1 C4 156.8(2) . . ?
O1 U1 C1 89.2(2) . . ?
O2 U1 C1 90.7(2) . . ?
O5 U1 C1 89.4(2) . . ?
O6 U1 C1 156.0(2) . . ?
O3 U1 C1 25.84(19) . . ?
O7 U1 C1 152.6(2) . . ?
O8 U1 C1 87.8(2) . . ?
O4 U1 C1 25.25(18) . . ?
C4 U1 C1 177.0(3) . . ?
C1 O3 U1 94.9(4) . . ?
C1 O4 U1 95.0(4) . . ?
C4 O6 U1 94.8(5) . . ?
C4 O7 U1 95.4(5) . . ?
O4 C1 O3 119.0(7) . . ?
O4 C1 C2 124.1(8) . . ?
O3 C1 C2 116.8(7) . . ?
O4 C1 U1 59.8(4) . . ?
O3 C1 U1 59.3(4) . . ?
C2 C1 U1 175.8(6) . . ?
C3 C2 C1 122.8(10) . . ?
O7 C4 O6 118.2(7) . . ?
O7 C4 C5A 133.6(12) . . ?
O6 C4 C5A 108.2(12) . . ?
O7 C4 C5B 107.8(13) . . ?
O6 C4 C5B 133.9(13) . . ?
C5A C4 C5B 25.8(9) . . ?
O7 C4 U1 59.2(4) . . ?
O6 C4 U1 59.1(4) . . ?
C5A C4 U1 166.7(11) . . ?
C5B C4 U1 166.8(13) . . ?
C6A C5A C4 114(2) . . ?
C6B C5B C4 119(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.161
####################################################################### 
# 
# 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_fin
_database_code_depnum_ccdc_archive 'CCDC 1429296'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_audit_creation_date             2015-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            Bis(acrylato-O,O')(diaqua)(dioxo)uranium(vi)
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 H10 O8 U'
_chemical_formula_sum            'C6 H10 O8 U'
_chemical_formula_weight         448.17
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.7059(10)
_cell_length_b                   7.7322(7)
_cell_length_c                   13.5945(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.093(2)
_cell_angle_gamma                90
_cell_volume                     1075.65(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1384
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.111
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.141
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1086
_reflns_number_total             3131
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+2.1060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(O4) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.006 and sigma for terminal atoms of 0.006
Uanis(O7) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(C3) = Uanis(C4)
Uanis(O5) = Uanis(O8)
3.a Riding coordinates:
 O5(H5A,H5B), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5)
3.c X=CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.00010(11) -0.00013(14) 0.25005(10) 0.01224(8) Uani 1 1 d . . . . .
C1 C 0.0472(17) -0.340(2) 0.3479(14) 0.009(3) Uani 1 1 d . U . . .
C2 C 0.080(2) -0.511(2) 0.4015(16) 0.013(4) Uani 1 1 d . U . . .
H2 H 0.0119 -0.5891 0.4018 0.016 Uiso 1 1 calc R . . . .
C3 C 0.2000(19) -0.553(3) 0.4473(15) 0.021(3) Uani 1 1 d . . . . .
H3A H 0.2687 -0.4749 0.4474 0.025 Uiso 1 1 calc R . . . .
H3B H 0.2195 -0.6614 0.4809 0.025 Uiso 1 1 calc R . . . .
C4 C -0.048(2) 0.336(3) 0.1525(16) 0.021(3) Uani 1 1 d . . . . .
C5 C -0.074(2) 0.497(2) 0.0976(17) 0.026(5) Uani 1 1 d . . . . .
H5 H -0.0017 0.5610 0.0901 0.031 Uiso 1 1 calc R . . . .
C6 C -0.197(2) 0.562(3) 0.0553(19) 0.029(5) Uani 1 1 d . . . . .
H6A H -0.2709 0.5007 0.0616 0.034 Uiso 1 1 calc R . . . .
H6B H -0.2082 0.6697 0.0197 0.034 Uiso 1 1 calc R . . . .
O1 O -0.0170(13) -0.0839(17) 0.1251(10) 0.012(3) Uani 1 1 d . U . . .
O2 O 0.0141(16) 0.0883(19) 0.3717(12) 0.029(4) Uani 1 1 d . . . . .
O3 O 0.1380(14) -0.2507(19) 0.3275(12) 0.014(4) Uani 1 1 d . . . . .
O4 O -0.0679(15) -0.2789(19) 0.3173(12) 0.015(4) Uani 1 1 d . U . . .
O5 O -0.2358(13) -0.0408(19) 0.2173(12) 0.0203(8) Uani 1 1 d . . . . .
H5A H -0.2977 0.0509 0.2027 0.030 Uiso 1 1 d R . . . .
H5B H -0.2728 -0.1193 0.2547 0.030 Uiso 1 1 d R . . . .
O6 O -0.1385(14) 0.2498(18) 0.1732(10) 0.018(3) Uani 1 1 d . U . . .
O7 O 0.0688(14) 0.2797(19) 0.1816(12) 0.020(4) Uani 1 1 d . U . . .
O8 O 0.2380(13) 0.0388(19) 0.2836(12) 0.0203(8) Uani 1 1 d . . . . .
H8A H 0.2745 0.1167 0.2455 0.030 Uiso 1 1 d R . . . .
H8B H 0.2996 -0.0531 0.2977 0.030 Uiso 1 1 d 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 0.00908(11) 0.00899(11) 0.01901(12) 0.00011(11) 0.00467(8) -0.00005(9)
C1 0.008(4) 0.008(5) 0.013(5) -0.004(4) 0.008(4) 0.000(4)
C2 0.017(6) 0.007(6) 0.014(6) 0.005(4) 0.002(4) 0.000(4)
C3 0.022(6) 0.016(6) 0.017(5) 0.004(5) -0.005(4) 0.000(5)
C4 0.022(6) 0.016(6) 0.017(5) 0.004(5) -0.005(4) 0.000(5)
C5 0.032(8) 0.020(8) 0.024(8) -0.008(6) 0.007(6) -0.001(6)
C6 0.031(9) 0.017(8) 0.037(10) 0.001(8) 0.008(8) 0.005(7)
O1 0.012(4) 0.015(5) 0.006(4) -0.004(4) 0.000(3) -0.004(4)
O2 0.028(7) 0.015(6) 0.045(8) -0.008(5) 0.015(6) -0.003(5)
O3 0.006(6) 0.007(6) 0.031(7) 0.002(5) 0.008(5) -0.001(5)
O4 0.011(5) 0.009(5) 0.024(5) 0.001(4) 0.004(4) 0.002(4)
O5 0.0101(15) 0.0142(17) 0.038(2) 0.0065(14) 0.0087(15) 0.0007(12)
O6 0.018(5) 0.016(5) 0.020(5) 0.002(4) 0.005(4) 0.003(4)
O7 0.010(5) 0.017(5) 0.035(6) 0.001(4) 0.011(4) 0.002(4)
O8 0.0101(15) 0.0142(17) 0.038(2) 0.0065(14) 0.0087(15) 0.0007(12)

_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 C1 2.918(19) . ?
U1 C4 2.89(2) . ?
U1 O1 1.777(12) . ?
U1 O2 1.755(16) . ?
U1 O3 2.477(15) . ?
U1 O4 2.529(15) . ?
U1 O5 2.451(13) . ?
U1 O6 2.472(14) . ?
U1 O7 2.549(16) . ?
U1 O8 2.472(13) . ?
C1 C2 1.50(2) . ?
C1 O3 1.29(2) . ?
C1 O4 1.27(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.29(3) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C4 C5 1.44(3) . ?
C4 O6 1.27(3) . ?
C4 O7 1.27(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.37(3) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
O5 H5A 0.9501 . ?
O5 H5B 0.9501 . ?
O8 H8A 0.9499 . ?
O8 H8B 0.9501 . ?

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
C4 U1 C1 179.8(8) . . ?
O1 U1 C1 93.6(6) . . ?
O1 U1 C4 86.3(6) . . ?
O1 U1 O3 90.1(6) . . ?
O1 U1 O4 94.3(6) . . ?
O1 U1 O5 88.3(6) . . ?
O1 U1 O6 90.1(5) . . ?
O1 U1 O7 85.4(6) . . ?
O1 U1 O8 91.7(6) . . ?
O2 U1 C1 88.0(6) . . ?
O2 U1 C4 92.1(7) . . ?
O2 U1 O1 178.3(9) . . ?
O2 U1 O3 91.6(6) . . ?
O2 U1 O4 86.9(6) . . ?
O2 U1 O5 91.2(6) . . ?
O2 U1 O6 88.2(6) . . ?
O2 U1 O7 93.4(6) . . ?
O2 U1 O8 88.8(7) . . ?
O3 U1 C1 25.9(5) . . ?
O3 U1 C4 154.3(6) . . ?
O3 U1 O4 51.6(4) . . ?
O3 U1 O7 128.2(5) . . ?
O4 U1 C1 25.7(5) . . ?
O4 U1 C4 154.1(6) . . ?
O4 U1 O7 179.7(7) . . ?
O5 U1 C1 89.9(5) . . ?
O5 U1 C4 89.9(6) . . ?
O5 U1 O3 115.5(5) . . ?
O5 U1 O4 64.3(5) . . ?
O5 U1 O6 64.3(5) . . ?
O5 U1 O7 115.8(5) . . ?
O5 U1 O8 179.6(7) . . ?
O6 U1 C1 153.9(5) . . ?
O6 U1 C4 25.9(5) . . ?
O6 U1 O3 179.8(7) . . ?
O6 U1 O4 128.2(5) . . ?
O6 U1 O7 52.0(4) . . ?
O6 U1 O8 116.1(5) . . ?
O7 U1 C1 154.1(5) . . ?
O7 U1 C4 26.1(5) . . ?
O8 U1 C1 89.7(5) . . ?
O8 U1 C4 90.6(5) . . ?
O8 U1 O3 64.1(5) . . ?
O8 U1 O4 115.3(5) . . ?
O8 U1 O7 64.6(5) . . ?
C2 C1 U1 176.4(13) . . ?
O3 C1 U1 57.5(10) . . ?
O3 C1 C2 119.4(17) . . ?
O4 C1 U1 59.8(10) . . ?
O4 C1 C2 123.5(18) . . ?
O4 C1 O3 117.1(17) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 120.9(19) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3A 119.2 . . ?
C2 C3 H3B 120.8 . . ?
H3A C3 H3B 120.0 . . ?
C5 C4 U1 176.2(15) . . ?
O6 C4 U1 58.3(10) . . ?
O6 C4 C5 122(2) . . ?
O7 C4 U1 61.7(11) . . ?
O7 C4 C5 119(2) . . ?
O7 C4 O6 119.8(18) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 124(2) . . ?
C6 C5 H5 117.3 . . ?
C5 C6 H6A 121.1 . . ?
C5 C6 H6B 118.8 . . ?
H6A C6 H6B 120.0 . . ?
C1 O3 U1 96.6(11) . . ?
C1 O4 U1 94.6(12) . . ?
U1 O5 H5A 124.0 . . ?
U1 O5 H5B 123.6 . . ?
H5A O5 H5B 102.4 . . ?
C4 O6 U1 95.8(12) . . ?
C4 O7 U1 92.2(13) . . ?
U1 O8 H8A 123.0 . . ?
U1 O8 H8B 124.3 . . ?
H8A O8 H8B 102.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 O3 U1 -178.0(14) . . . . ?
C2 C1 O4 U1 178.3(16) . . . . ?
C5 C4 O6 U1 175.5(18) . . . . ?
C5 C4 O7 U1 -175.6(17) . . . . ?
O3 C1 C2 C3 15(3) . . . . ?
O3 C1 O4 U1 -4.6(18) . . . . ?
O4 C1 C2 C3 -167(2) . . . . ?
O4 C1 O3 U1 4.7(18) . . . . ?
O6 C4 C5 C6 -6(3) . . . . ?
O6 C4 O7 U1 5(2) . . . . ?
O7 C4 C5 C6 174(2) . . . . ?
O7 C4 O6 U1 -5(2) . . . . ?

_shelx_res_file                  
;
TITL kill in P2(1)/n
CELL 0.71073 10.7059 7.7322 13.5945 90 107.093 90
ZERR 4 0.001 0.0007 0.0012 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H O U
UNIT 24 40 32 4
ISOR 0.005 0.005 C1 C2 O1
ISOR 0.006 0.006 O4 O1 O6
ISOR 0.008 0.008 O7
EADP C3 C4
EADP O5 O8

L.S. 14
PLAN  20
TEMP -123.15
conf
htab
BOND $h
MORE -1
fmap 2
acta
OMIT -4 60
OMIT 0 0 2
OMIT 2 1 0
OMIT -1 2 2
REM <olex2.extras>
REM <HklSrc "%.\\fin.hkl">
REM </olex2.extras>

WGHT    0.018200    2.106000
FVAR       0.07898
U1    4   -0.000104   -0.000125    0.250047    11.00000    0.00908    0.00899 =
         0.01901    0.00011    0.00467   -0.00005
C1    1    0.047176   -0.339508    0.347916    11.00000    0.00754    0.00835 =
         0.01284   -0.00382    0.00789    0.00008
C2    1    0.080074   -0.510696    0.401515    11.00000    0.01731    0.00703 =
         0.01430    0.00537    0.00226   -0.00037
AFIX  43  0.9500
H2    2    0.011870   -0.589136    0.401767    11.00000   -1.20000
AFIX   0
C3    1    0.200005   -0.552689    0.447315    11.00000    0.02166    0.01604 =
         0.01740    0.00388   -0.00492    0.00013
AFIX  93  0.9500
H3A   2    0.268679   -0.474853    0.447356    11.00000   -1.20000
H3B   2    0.219452   -0.661380    0.480926    11.00000   -1.20000
AFIX   0
C4    1   -0.048043    0.335674    0.152541    11.00000    0.02166    0.01604 =
         0.01740    0.00388   -0.00492    0.00013
C5    1   -0.073857    0.496579    0.097579    11.00000    0.03207    0.01960 =
         0.02436   -0.00811    0.00717   -0.00050
AFIX  43  0.9500
H5    2   -0.001661    0.561020    0.090067    11.00000   -1.20000
AFIX   0
C6    1   -0.196940    0.562417    0.055321    11.00000    0.03136    0.01689 =
         0.03670    0.00091    0.00823    0.00477
AFIX  93  0.9500
H6A   2   -0.270944    0.500749    0.061645    11.00000   -1.20000
H6B   2   -0.208203    0.669695    0.019721    11.00000   -1.20000
AFIX   0
O1    3   -0.016981   -0.083921    0.125074    11.00000    0.01207    0.01493 =
         0.00611   -0.00358   -0.00025   -0.00355
O2    3    0.014114    0.088278    0.371730    11.00000    0.02842    0.01497 =
         0.04545   -0.00750    0.01535   -0.00297
O3    3    0.137991   -0.250721    0.327542    11.00000    0.00598    0.00662 =
         0.03075    0.00197    0.00764   -0.00062
O4    3   -0.067881   -0.278858    0.317286    11.00000    0.01078    0.00888 =
         0.02404    0.00103    0.00392    0.00166
O5    3   -0.235841   -0.040759    0.217345    11.00000    0.01010    0.01418 =
         0.03762    0.00650    0.00873    0.00067
AFIX   3  0.9500
H5A   2   -0.297661    0.050911    0.202705    11.00000   -1.50000
H5B   2   -0.272801   -0.119349    0.254745    11.00000   -1.50000
AFIX   0
O6    3   -0.138485    0.249782    0.173210    11.00000    0.01757    0.01574 =
         0.02014    0.00171    0.00489    0.00308
O7    3    0.068760    0.279706    0.181570    11.00000    0.01019    0.01723 =
         0.03539    0.00093    0.01142    0.00203
O8    3    0.237988    0.038806    0.283569    11.00000    0.01010    0.01418 =
         0.03762    0.00650    0.00873    0.00067
AFIX   3  0.9500
H8A   2    0.274538    0.116676    0.245509    11.00000   -1.50000
H8B   2    0.299648   -0.053054    0.297749    11.00000   -1.50000
AFIX   0
HKLF 4

REM  kill in P2(1)/n
REM R1 =  0.0226 for    1086 Fo > 4sig(Fo)  and  0.0763 for all    3131 data
REM    124 parameters refined using     36 restraints

END

WGHT      0.0186      2.2790

REM Instructions for potential hydrogen bonds
EQIV $1 x, y-1, z
HTAB C2 O2_$1
EQIV $2 -x-1/2, y+1/2, -z+1/2
HTAB O5 O4_$2
EQIV $3 -x-1/2, y-1/2, -z+1/2
HTAB O5 O6_$3
EQIV $4 -x+1/2, y+1/2, -z+1/2
HTAB O8 O3_$4
EQIV $5 -x+1/2, y-1/2, -z+1/2
HTAB O8 O7_$5

REM Highest difference peak  2.079,  deepest hole -1.584,  1-sigma level  0.198
Q1    1   0.0087  0.0213  0.3086  11.00000  0.05    2.08
Q2    1  -0.0085 -0.0161  0.1911  11.00000  0.05    2.07
Q3    1   0.0430  0.0048  0.3792  11.00000  0.05    1.04
Q4    1  -0.0435 -0.0003  0.1211  11.00000  0.05    1.02
Q5    1   0.0595 -0.0662  0.2625  11.00000  0.05    0.95
Q6    1  -0.0585  0.0691  0.2384  11.00000  0.05    0.92
Q7    1  -0.0582 -0.0675  0.2371  11.00000  0.05    0.90
Q8    1   0.0597  0.0700  0.2642  11.00000  0.05    0.89
Q9    1   0.0977  0.0038  0.2217  11.00000  0.05    0.88
Q10   1  -0.0979  0.0000  0.2784  11.00000  0.05    0.88
Q11   1   0.0364 -0.0956  0.1717  11.00000  0.05    0.81
Q12   1  -0.1143  0.0164  0.1843  11.00000  0.05    0.81
Q13   1   0.1172 -0.0095  0.3161  11.00000  0.05    0.80
Q14   1   0.0426 -0.0165  0.1505  11.00000  0.05    0.76
Q15   1  -0.0430  0.0226  0.3499  11.00000  0.05    0.76
Q16   1  -0.0414 -0.0967  0.3220  11.00000  0.05    0.64
Q17   1   0.0396  0.0993  0.1770  11.00000  0.05    0.64
Q18   1   0.1615  0.1149  0.3574  11.00000  0.05    0.62
Q19   1  -0.1623 -0.1109  0.1427  11.00000  0.05    0.59
Q20   1  -0.1288  0.0168  0.1143  11.00000  0.05    0.58
;
_shelx_res_checksum              31051
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_250_fin
_database_code_depnum_ccdc_archive 'CCDC 1429297'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_audit_creation_date             2015-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 H10 O8 U'
_chemical_formula_sum            'C6 H10 O8 U'
_chemical_formula_weight         448.17
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   10.724(6)
_cell_length_b                   7.721(4)
_cell_length_c                   6.897(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.246(9)
_cell_angle_gamma                90
_cell_volume                     545.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1384
_cell_measurement_temperature    250
_cell_measurement_theta_max      20.03
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.903
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrixk, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3533
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.988
_diffrn_reflns_theta_min         3.304
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                856
_reflns_number_total             856
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         856
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.3258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0504
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.006
3. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) H4A(0.5) H4B(0.5) C1(0.5) H2(0.5) C3(0.5)
 H3A(0.5) H3B(0.5)
4.a Riding coordinates:
 C2(H2), C3(H3A,H3B)
4.b Rotating group:
 O4(H4A,H4B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.0000 0.0000 0.5000 0.01967(10) Uani 1 4 d S T P . .
O1 O -0.0180(6) 0.0855(8) 0.2556(11) 0.0333(14) Uani 0.5 1 d . . . . .
O2 O 0.1381(6) 0.2504(8) 0.6527(10) 0.0276(12) Uani 0.5 1 d . . . . .
O3 O -0.0674(5) 0.2793(8) 0.6337(11) 0.0300(14) Uani 0.5 1 d . . . . .
O4 O 0.2367(5) 0.0000 0.5609(11) 0.0647(18) Uani 1 2 d S TU P . .
H4A H 0.2601 -0.0599 0.4565 0.097 Uiso 0.5 1 d GR . . . .
H4B H 0.2806 -0.0547 0.6859 0.097 Uiso 0.5 1 d GR . . . .
C1 C 0.0489(7) 0.3361(10) 0.6945(13) 0.0220(14) Uani 0.5 1 d . . . . .
C2 C 0.0786(7) 0.5000 0.8066(10) 0.0308(13) Uani 1 2 d S T P . .
H2 H 0.0101 0.5699 0.8166 0.037 Uiso 0.5 1 d R . . . .
C3 C 0.1991(11) 0.5518(13) 0.8932(16) 0.043(2) Uani 0.5 1 d . . . . .
H3A H 0.2690 0.4840 0.8852 0.051 Uiso 0.5 1 d R . . . .
H3B H 0.2142 0.6565 0.9629 0.051 Uiso 0.5 1 d 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 0.01424(13) 0.01504(14) 0.03031(17) 0.000 0.00749(11) 0.000
O1 0.032(3) 0.028(3) 0.039(4) 0.009(3) 0.009(3) 0.006(3)
O2 0.020(3) 0.021(3) 0.043(4) -0.005(3) 0.011(3) -0.001(2)
O3 0.018(3) 0.022(3) 0.053(4) -0.004(3) 0.015(3) -0.002(2)
O4 0.027(2) 0.113(5) 0.058(3) 0.000 0.019(2) 0.000
C1 0.019(3) 0.021(3) 0.026(4) 0.005(3) 0.007(3) 0.001(3)
C2 0.033(3) 0.027(3) 0.033(3) 0.000 0.010(3) 0.000
C3 0.046(5) 0.031(5) 0.043(5) -0.007(4) 0.001(5) -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 1.767(7) 6 ?
U1 O1 1.767(7) 5_556 ?
U1 O1 1.767(7) 2_556 ?
U1 O1 1.767(7) . ?
U1 O2 2.473(6) 6 ?
U1 O2 2.473(6) 2_556 ?
U1 O2 2.473(6) 5_556 ?
U1 O2 2.473(6) . ?
U1 O3 2.533(6) 6 ?
U1 O3 2.533(6) 5_556 ?
U1 O4 2.447(6) . ?
U1 O4 2.447(6) 5_556 ?
O1 O1 1.321(13) 6 ?
O1 O3 1.801(9) 2_556 ?
O2 C1 1.265(10) . ?
O3 O1 1.801(9) 2_556 ?
O3 C1 1.271(10) . ?
O4 H4A 0.9503 . ?
O4 H4B 0.9501 . ?
C1 C2 1.468(9) . ?
C1 C3 1.978(13) 6_565 ?
C2 C1 1.468(9) 6_565 ?
C2 H2 0.9301 . ?
C2 C3 1.314(12) 6_565 ?
C2 C3 1.314(12) . ?
C3 C1 1.978(13) 6_565 ?
C3 C3 0.80(2) 6_565 ?
C3 H3A 0.9300 . ?
C3 H3B 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 6 2_556 ?
O1 U1 O1 43.9(4) 6 . ?
O1 U1 O1 136.1(4) 2_556 . ?
O1 U1 O1 43.9(4) 2_556 5_556 ?
O1 U1 O1 136.1(4) 6 5_556 ?
O1 U1 O1 180.0 5_556 . ?
O1 U1 O2 54.5(3) 6 5_556 ?
O1 U1 O2 89.8(3) 2_556 2_556 ?
O1 U1 O2 90.2(3) 6 2_556 ?
O1 U1 O2 89.8(3) . . ?
O1 U1 O2 89.8(3) 5_556 5_556 ?
O1 U1 O2 54.5(3) 2_556 . ?
O1 U1 O2 54.5(3) 5_556 6 ?
O1 U1 O2 125.5(3) . 6 ?
O1 U1 O2 90.2(3) 5_556 . ?
O1 U1 O2 125.5(3) 5_556 2_556 ?
O1 U1 O2 89.8(3) 6 6 ?
O1 U1 O2 90.2(3) . 5_556 ?
O1 U1 O2 90.2(3) 2_556 6 ?
O1 U1 O2 125.5(3) 2_556 5_556 ?
O1 U1 O2 54.5(3) . 2_556 ?
O1 U1 O2 125.5(3) 6 . ?
O1 U1 O3 45.3(3) 5_556 6 ?
O1 U1 O3 86.2(3) 2_556 6 ?
O1 U1 O3 45.3(3) 6 5_556 ?
O1 U1 O3 134.7(3) 2_556 5_556 ?
O1 U1 O3 93.8(3) 6 6 ?
O1 U1 O3 134.7(3) . 6 ?
O1 U1 O3 93.8(3) 5_556 5_556 ?
O1 U1 O3 86.2(3) . 5_556 ?
O1 U1 O4 91.3(3) . 5_556 ?
O1 U1 O4 91.3(3) 2_556 . ?
O1 U1 O4 91.3(3) 5_556 . ?
O1 U1 O4 88.7(3) . . ?
O1 U1 O4 88.7(3) 5_556 5_556 ?
O1 U1 O4 91.3(3) 6 5_556 ?
O1 U1 O4 88.7(3) 2_556 5_556 ?
O1 U1 O4 88.7(3) 6 . ?
O2 U1 O2 102.8(3) 6 . ?
O2 U1 O2 77.2(3) 5_556 6 ?
O2 U1 O2 77.2(3) 2_556 . ?
O2 U1 O2 180.0(3) 5_556 . ?
O2 U1 O2 102.8(3) 5_556 2_556 ?
O2 U1 O2 180.0 6 2_556 ?
O2 U1 O3 51.63(19) 5_556 5_556 ?
O2 U1 O3 135.2(2) 2_556 5_556 ?
O2 U1 O3 128.37(19) . 5_556 ?
O2 U1 O3 44.8(2) 5_556 6 ?
O2 U1 O3 51.63(19) 6 6 ?
O2 U1 O3 128.37(19) 2_556 6 ?
O2 U1 O3 44.8(2) 6 5_556 ?
O2 U1 O3 135.2(2) . 6 ?
O3 U1 O3 63.3(3) 5_556 6 ?
O4 U1 O2 57.78(15) 5_556 2_556 ?
O4 U1 O2 122.22(15) . 2_556 ?
O4 U1 O2 122.22(15) 5_556 . ?
O4 U1 O2 122.22(15) 5_556 6 ?
O4 U1 O2 57.78(15) . 6 ?
O4 U1 O2 57.78(15) . . ?
O4 U1 O2 57.78(15) 5_556 5_556 ?
O4 U1 O2 122.22(15) . 5_556 ?
O4 U1 O3 70.67(15) . 5_556 ?
O4 U1 O3 109.33(15) . 6 ?
O4 U1 O3 70.67(15) 5_556 6 ?
O4 U1 O3 109.33(15) 5_556 5_556 ?
O4 U1 O4 180.0 . 5_556 ?
U1 O1 O3 90.5(4) . 2_556 ?
O1 O1 U1 68.1(2) 6 . ?
O1 O1 O3 146.1(3) 6 2_556 ?
C1 O2 U1 96.2(5) . . ?
O1 O3 U1 44.2(3) 2_556 . ?
C1 O3 U1 93.2(5) . . ?
C1 O3 O1 79.7(5) . 2_556 ?
U1 O4 H4A 111.3 . . ?
U1 O4 H4B 111.5 . . ?
H4A O4 H4B 107.5 . . ?
O2 C1 U1 58.1(4) . . ?
O2 C1 O3 118.6(7) . . ?
O2 C1 C2 120.7(7) . . ?
O2 C1 C3 82.6(6) . 6_565 ?
O3 C1 U1 60.8(4) . . ?
O3 C1 C2 120.7(7) . . ?
O3 C1 C3 153.9(8) . 6_565 ?
C2 C1 U1 175.9(5) . . ?
C2 C1 C3 41.6(4) . 6_565 ?
C3 C1 U1 135.3(5) 6_565 . ?
C1 C2 C1 119.1(8) . 6_565 ?
C1 C2 H2 59.1 6_565 . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 122.1(7) . . ?
C3 C2 C1 122.1(7) 6_565 6_565 ?
C3 C2 C1 90.4(6) 6_565 . ?
C3 C2 C1 90.4(6) . 6_565 ?
C3 C2 H2 118.8 . . ?
C3 C2 H2 146.5 6_565 . ?
C3 C2 C3 35.4(9) . 6_565 ?
C1 C3 H3A 135.3 6_565 . ?
C1 C3 H3B 87.6 6_565 . ?
C2 C3 C1 47.9(4) . 6_565 ?
C2 C3 H3A 120.2 . . ?
C2 C3 H3B 119.8 . . ?
C3 C3 C1 116.0(4) 6_565 6_565 ?
C3 C3 C2 72.3(5) 6_565 . ?
C3 C3 H3A 55.7 6_565 . ?
C3 C3 H3B 150.4 6_565 . ?
H3A C3 H3B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O2 C1 O3 -6.1(8) . . . . ?
U1 O2 C1 C2 175.4(6) . . . . ?
U1 O2 C1 C3 157.8(4) . . . 6_565 ?
U1 O3 C1 O2 5.9(8) . . . . ?
U1 O3 C1 C2 -175.6(6) . . . . ?
U1 O3 C1 C3 -135.4(14) . . . 6_565 ?
O1 U1 O1 O1 180.000(0) 2_556 . . 6 ?
O1 U1 O1 O3 -153.1(2) 6 . . 2_556 ?
O1 U1 O1 O3 26.9(2) 2_556 . . 2_556 ?
O1 O3 C1 U1 42.3(3) 2_556 . . . ?
O1 O3 C1 O2 48.2(8) 2_556 . . . ?
O1 O3 C1 C2 -133.3(7) 2_556 . . . ?
O1 O3 C1 C3 -93.1(15) 2_556 . . 6_565 ?
O2 U1 O1 O1 -32.73(16) 5_556 . . 6 ?
O2 U1 O1 O1 147.27(16) . . . 6 ?
O2 U1 O1 O1 -138.4(2) 2_556 . . 6 ?
O2 U1 O1 O1 41.6(2) 6 . . 6 ?
O2 U1 O1 O3 -111.5(3) 6 . . 2_556 ?
O2 U1 O1 O3 174.1(3) 5_556 . . 2_556 ?
O2 U1 O1 O3 68.5(3) 2_556 . . 2_556 ?
O2 U1 O1 O3 -5.9(3) . . . 2_556 ?
O2 C1 C2 C1 101.0(9) . . . 6_565 ?
O2 C1 C2 C3 -26.8(10) . . . 6_565 ?
O2 C1 C2 C3 -10.1(12) . . . . ?
O3 U1 O1 O1 -26.9(2) 6 . . 6 ?
O3 U1 O1 O1 18.78(16) 5_556 . . 6 ?
O3 U1 O1 O3 -134.4(4) 5_556 . . 2_556 ?
O3 U1 O1 O3 180.000(1) 6 . . 2_556 ?
O3 C1 C2 C1 -77.5(11) . . . 6_565 ?
O3 C1 C2 C3 154.7(9) . . . 6_565 ?
O3 C1 C2 C3 171.4(9) . . . . ?
O4 U1 O1 O1 -90.51(11) 5_556 . . 6 ?
O4 U1 O1 O1 89.49(11) . . . 6 ?
O4 U1 O1 O3 -63.7(3) . . . 2_556 ?
O4 U1 O1 O3 116.3(3) 5_556 . . 2_556 ?
C1 C2 C3 C1 125.4(10) . . . 6_565 ?
C1 C2 C3 C3 -29.8(5) . . . 6_565 ?
C1 C2 C3 C3 -155.1(5) 6_565 . . 6_565 ?
C3 C1 C2 C1 127.8(10) 6_565 . . 6_565 ?
C3 C1 C2 C3 16.7(5) 6_565 . . . ?
C3 C2 C3 C1 155.1(5) 6_565 . . 6_565 ?

_shelx_res_file                  
;
TITL z in C2/m
CELL 0.71073 10.7241 7.7208 6.8965 90 107.246 90
ZERR 2 0.0055 0.0041 0.0036 0 0.009 0
LATT 7
SYMM -X,+Y,-Z
SFAC C H O U
UNIT 12 20 16 2
ISOR 0.006 0.006 O4

L.S. 4
PLAN  10
TEMP -23.15
conf
htab
BOND $h
fmap 2
acta
MORE -1
OMIT -4 60
OMIT 0 0 1
OMIT -2 0 2
REM <olex2.extras>
REM <HklSrc "%.\\250_fin.hkl">
REM </olex2.extras>

WGHT    0.000000    3.325800
FVAR       0.15505
U1    4    0.000000    0.000000    0.500000    10.25000    0.01424    0.01504 =
         0.03031    0.00000    0.00749    0.00000
O1    3   -0.017963    0.085521    0.255570    10.50000    0.03224    0.02789 =
         0.03885    0.00913    0.00924    0.00585
O2    3    0.138126    0.250367    0.652653    10.50000    0.02008    0.02149 =
         0.04255   -0.00493    0.01124   -0.00143
O3    3   -0.067415    0.279261    0.633698    10.50000    0.01824    0.02180 =
         0.05278   -0.00393    0.01479   -0.00154
O4    3    0.236657    0.000000    0.560915    10.50000    0.02709    0.11342 =
         0.05771    0.00000    0.01911    0.00000
AFIX   7  0.9500
H4A   2    0.260099   -0.059889    0.456489    10.50000   -1.50000
H4B   2    0.280618   -0.054670    0.685927    10.50000   -1.50000
AFIX   0
C1    1    0.048910    0.336118    0.694490    10.50000    0.01936    0.02093 =
         0.02604    0.00508    0.00708    0.00094
C2    1    0.078600    0.500000    0.806636    10.50000    0.03294    0.02720 =
         0.03251    0.00000    0.01003    0.00000
AFIX   3
H2    2    0.010090    0.569850    0.816556    10.50000   -1.20000
AFIX   0
C3    1    0.199051    0.551776    0.893205    10.50000    0.04650    0.03096 =
         0.04296   -0.00724    0.00116   -0.00489
AFIX   3
H3A   2    0.269041    0.483976    0.885205    10.50000   -1.20000
H3B   2    0.214161    0.656506    0.962885    10.50000   -1.20000
AFIX   0
HKLF 4

REM  z in C2/m
REM R1 =  0.0223 for     856 Fo > 4sig(Fo)  and  0.0223 for all     856 data
REM     63 parameters refined using      6 restraints

END

WGHT      0.0000      3.3258

REM Instructions for potential hydrogen bonds
EQIV $1 -x+1/2, y-1/2, -z+1
HTAB O4 O2_$1
EQIV $2 x, -y+1, z
HTAB C2 O3_$2

REM Highest difference peak  1.702,  deepest hole -1.506,  1-sigma level  0.177
Q1    1   0.2357  0.0681  0.5779  11.00000  0.05    1.70
Q2    1   0.0216  0.0000  0.6185  10.50000  0.05    1.68
Q3    1   0.0287  0.0896  0.3622  11.00000  0.05    0.88
Q4    1   0.0525  0.0656  0.5265  11.00000  0.05    0.85
Q5    1   0.1107  0.0000  0.6303  10.50000  0.05    0.79
Q6    1   0.0000  0.1517  0.5000  10.50000  0.05    0.68
Q7    1  -0.0364  0.0000  0.2451  10.50000  0.05    0.59
Q8    1   0.1556  0.1053  0.6859  11.00000  0.05    0.55
Q9    1   0.1525  0.5000  0.7806  10.50000  0.05    0.55
Q10   1   0.0392  0.0000  0.3009  10.50000  0.05    0.46
;
_shelx_res_checksum              65306
_olex2_submission_special_instructions 'No special instructions were received'
