 
data_shelxl
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ca O4 U'
_chemical_formula_weight          342.11
 
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'
 'Ca'  'Ca'   0.2262   0.3064
 '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            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y, x, -z'
 '-y, -x, -z'
 'y, -x, z'
 '-y, x, z'
 'x, z, -y'
 '-x, z, y'
 '-x, -z, -y'
 'x, -z, y'
 'z, y, -x'
 'z, -y, x'
 '-z, y, x'
 '-z, -y, -x'
 'x, y+1/2, z+1/2'
 '-x, -y+1/2, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x, -y+1/2, -z+1/2'
 'z, x+1/2, y+1/2'
 'z, -x+1/2, -y+1/2'
 '-z, -x+1/2, y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, z+1/2, x+1/2'
 '-y, z+1/2, -x+1/2'
 'y, -z+1/2, -x+1/2'
 '-y, -z+1/2, x+1/2'
 'y, x+1/2, -z+1/2'
 '-y, -x+1/2, -z+1/2'
 'y, -x+1/2, z+1/2'
 '-y, x+1/2, z+1/2'
 'x, z+1/2, -y+1/2'
 '-x, z+1/2, y+1/2'
 '-x, -z+1/2, -y+1/2'
 'x, -z+1/2, y+1/2'
 'z, y+1/2, -x+1/2'
 'z, -y+1/2, x+1/2'
 '-z, y+1/2, x+1/2'
 '-z, -y+1/2, -x+1/2'
 'x+1/2, y, z+1/2'
 '-x+1/2, -y, z+1/2'
 '-x+1/2, y, -z+1/2'
 'x+1/2, -y, -z+1/2'
 'z+1/2, x, y+1/2'
 'z+1/2, -x, -y+1/2'
 '-z+1/2, -x, y+1/2'
 '-z+1/2, x, -y+1/2'
 'y+1/2, z, x+1/2'
 '-y+1/2, z, -x+1/2'
 'y+1/2, -z, -x+1/2'
 '-y+1/2, -z, x+1/2'
 'y+1/2, x, -z+1/2'
 '-y+1/2, -x, -z+1/2'
 'y+1/2, -x, z+1/2'
 '-y+1/2, x, z+1/2'
 'x+1/2, z, -y+1/2'
 '-x+1/2, z, y+1/2'
 '-x+1/2, -z, -y+1/2'
 'x+1/2, -z, y+1/2'
 'z+1/2, y, -x+1/2'
 'z+1/2, -y, x+1/2'
 '-z+1/2, y, x+1/2'
 '-z+1/2, -y, -x+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'
 'z+1/2, x+1/2, y'
 'z+1/2, -x+1/2, -y'
 '-z+1/2, -x+1/2, y'
 '-z+1/2, x+1/2, -y'
 'y+1/2, z+1/2, x'
 '-y+1/2, z+1/2, -x'
 'y+1/2, -z+1/2, -x'
 '-y+1/2, -z+1/2, x'
 'y+1/2, x+1/2, -z'
 '-y+1/2, -x+1/2, -z'
 'y+1/2, -x+1/2, z'
 '-y+1/2, x+1/2, z'
 'x+1/2, z+1/2, -y'
 '-x+1/2, z+1/2, y'
 '-x+1/2, -z+1/2, -y'
 'x+1/2, -z+1/2, y'
 'z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, x'
 '-z+1/2, -y+1/2, -x'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-y, -x, z'
 'y, x, z'
 '-y, x, -z'
 'y, -x, -z'
 '-x, -z, y'
 'x, -z, -y'
 'x, z, y'
 '-x, z, -y'
 '-z, -y, x'
 '-z, y, -x'
 'z, -y, -x'
 'z, y, x'
 '-x, -y+1/2, -z+1/2'
 'x, y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'
 '-x, y+1/2, z+1/2'
 '-z, -x+1/2, -y+1/2'
 '-z, x+1/2, y+1/2'
 'z, x+1/2, -y+1/2'
 'z, -x+1/2, y+1/2'
 '-y, -z+1/2, -x+1/2'
 'y, -z+1/2, x+1/2'
 '-y, z+1/2, x+1/2'
 'y, z+1/2, -x+1/2'
 '-y, -x+1/2, z+1/2'
 'y, x+1/2, z+1/2'
 '-y, x+1/2, -z+1/2'
 'y, -x+1/2, -z+1/2'
 '-x, -z+1/2, y+1/2'
 'x, -z+1/2, -y+1/2'
 'x, z+1/2, y+1/2'
 '-x, z+1/2, -y+1/2'
 '-z, -y+1/2, x+1/2'
 '-z, y+1/2, -x+1/2'
 'z, -y+1/2, -x+1/2'
 'z, y+1/2, x+1/2'
 '-x+1/2, -y, -z+1/2'
 'x+1/2, y, -z+1/2'
 'x+1/2, -y, z+1/2'
 '-x+1/2, y, z+1/2'
 '-z+1/2, -x, -y+1/2'
 '-z+1/2, x, y+1/2'
 'z+1/2, x, -y+1/2'
 'z+1/2, -x, y+1/2'
 '-y+1/2, -z, -x+1/2'
 'y+1/2, -z, x+1/2'
 '-y+1/2, z, x+1/2'
 'y+1/2, z, -x+1/2'
 '-y+1/2, -x, z+1/2'
 'y+1/2, x, z+1/2'
 '-y+1/2, x, -z+1/2'
 'y+1/2, -x, -z+1/2'
 '-x+1/2, -z, y+1/2'
 'x+1/2, -z, -y+1/2'
 'x+1/2, z, y+1/2'
 '-x+1/2, z, -y+1/2'
 '-z+1/2, -y, x+1/2'
 '-z+1/2, y, -x+1/2'
 'z+1/2, -y, -x+1/2'
 'z+1/2, y, x+1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 '-z+1/2, -x+1/2, -y'
 '-z+1/2, x+1/2, y'
 'z+1/2, x+1/2, -y'
 'z+1/2, -x+1/2, y'
 '-y+1/2, -z+1/2, -x'
 'y+1/2, -z+1/2, x'
 '-y+1/2, z+1/2, x'
 'y+1/2, z+1/2, -x'
 '-y+1/2, -x+1/2, z'
 'y+1/2, x+1/2, z'
 '-y+1/2, x+1/2, -z'
 'y+1/2, -x+1/2, -z'
 '-x+1/2, -z+1/2, y'
 'x+1/2, -z+1/2, -y'
 'x+1/2, z+1/2, y'
 '-x+1/2, z+1/2, -y'
 '-z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, -x'
 'z+1/2, y+1/2, x'
 
_cell_length_a                    5.3813(2)
_cell_length_b                    5.3813(2)
_cell_length_c                    5.3813(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      155.834(10)
_cell_formula_units_Z             2
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.05
_exptl_crystal_size_mid           0.03
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     7.291
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              288
_exptl_absorpt_coefficient_mu     53.544
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.1749
_exptl_absorpt_correction_T_max   0.6165
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       296(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   ?
_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             1548
_diffrn_reflns_av_R_equivalents   0.0329
_diffrn_reflns_av_sigmaI/netI     0.0071
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          6.57
_diffrn_reflns_theta_max          32.99
_reflns_number_total              29
_reflns_number_gt                 29
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_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)+(0.0114P)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          29
_refine_ls_number_parameters      4
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0083
_refine_ls_R_factor_gt            0.0083
_refine_ls_wR_factor_ref          0.0190
_refine_ls_wR_factor_gt           0.0190
_refine_ls_goodness_of_fit_ref    1.322
_refine_ls_restrained_S_all       1.322
_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 0.5000 0.0000 0.01790(17) Uani 0.471(18) 48 d SP . .
Ca1 Ca 0.0000 0.5000 0.0000 0.01790(17) Uani 0.529(18) 48 d SP . .
O1 O 0.2500 0.2500 0.2500 0.057(3) Uani 1 24 d S . .
 
 
_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 2.3302 145_565 ?
U1 O1 2.3302 49_454 ?
U1 O1 2.3302 169 ?
U1 O1 2.3302 . ?
U1 O1 2.3302 121 ?
U1 O1 2.3302 97_565 ?
U1 O1 2.3302 73_455 ?
U1 O1 2.3302 25_554 ?
U1 U1 3.80515(14) 25 ?
U1 U1 3.80515(14) 49 ?
U1 U1 3.80515(14) 73_445 ?
U1 U1 3.80515(14) 49_454 ?
Ca1 O1 2.3302 145_565 ?
Ca1 O1 2.3302 49_454 ?
Ca1 O1 2.3302 169 ?
Ca1 O1 2.3302 . ?
Ca1 O1 2.3302 121 ?
Ca1 O1 2.3302 97_565 ?
Ca1 O1 2.3302 73_455 ?
Ca1 O1 2.3302 25_554 ?
Ca1 U1 3.80515(14) 25 ?
Ca1 U1 3.80515(14) 49 ?
Ca1 U1 3.80515(14) 73_445 ?
Ca1 U1 3.80515(14) 49_454 ?
O1 Ca1 2.3302 49 ?
O1 U1 2.3302 49 ?
O1 Ca1 2.3302 73_545 ?
O1 U1 2.3302 25_545 ?
O1 U1 2.3302 73_545 ?
O1 Ca1 2.3302 25_545 ?
 
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 180.0 145_565 49_454 ?
O1 U1 O1 109.5 145_565 169 ?
O1 U1 O1 70.5 49_454 169 ?
O1 U1 O1 70.5 145_565 . ?
O1 U1 O1 109.5 49_454 . ?
O1 U1 O1 70.5 169 . ?
O1 U1 O1 109.5 145_565 121 ?
O1 U1 O1 70.5 49_454 121 ?
O1 U1 O1 109.5 169 121 ?
O1 U1 O1 70.5 . 121 ?
O1 U1 O1 109.5 145_565 97_565 ?
O1 U1 O1 70.5 49_454 97_565 ?
O1 U1 O1 109.5 169 97_565 ?
O1 U1 O1 180.0 . 97_565 ?
O1 U1 O1 109.5 121 97_565 ?
O1 U1 O1 70.5 145_565 73_455 ?
O1 U1 O1 109.5 49_454 73_455 ?
O1 U1 O1 180.0 169 73_455 ?
O1 U1 O1 109.5 . 73_455 ?
O1 U1 O1 70.5 121 73_455 ?
O1 U1 O1 70.5 97_565 73_455 ?
O1 U1 O1 70.5 145_565 25_554 ?
O1 U1 O1 109.5 49_454 25_554 ?
O1 U1 O1 70.5 169 25_554 ?
O1 U1 O1 109.5 . 25_554 ?
O1 U1 O1 180.0 121 25_554 ?
O1 U1 O1 70.5 97_565 25_554 ?
O1 U1 O1 109.5 73_455 25_554 ?
O1 U1 U1 35.3 145_565 25 ?
O1 U1 U1 144.7 49_454 25 ?
O1 U1 U1 144.7 169 25 ?
O1 U1 U1 90.0 . 25 ?
O1 U1 U1 90.0 121 25 ?
O1 U1 U1 90.0 97_565 25 ?
O1 U1 U1 35.3 73_455 25 ?
O1 U1 U1 90.0 25_554 25 ?
O1 U1 U1 35.3 145_565 49 ?
O1 U1 U1 144.7 49_454 49 ?
O1 U1 U1 90.0 169 49 ?
O1 U1 U1 35.3 . 49 ?
O1 U1 U1 90.0 121 49 ?
O1 U1 U1 144.7 97_565 49 ?
O1 U1 U1 90.0 73_455 49 ?
O1 U1 U1 90.0 25_554 49 ?
U1 U1 U1 60.0 25 49 ?
O1 U1 U1 144.7 145_565 73_445 ?
O1 U1 U1 35.3 49_454 73_445 ?
O1 U1 U1 90.0 169 73_445 ?
O1 U1 U1 90.0 . 73_445 ?
O1 U1 U1 35.3 121 73_445 ?
O1 U1 U1 90.0 97_565 73_445 ?
O1 U1 U1 90.0 73_455 73_445 ?
O1 U1 U1 144.7 25_554 73_445 ?
U1 U1 U1 120.0 25 73_445 ?
U1 U1 U1 120.0 49 73_445 ?
O1 U1 U1 144.7 145_565 49_454 ?
O1 U1 U1 35.3 49_454 49_454 ?
O1 U1 U1 90.0 169 49_454 ?
O1 U1 U1 144.7 . 49_454 ?
O1 U1 U1 90.0 121 49_454 ?
O1 U1 U1 35.3 97_565 49_454 ?
O1 U1 U1 90.0 73_455 49_454 ?
O1 U1 U1 90.0 25_554 49_454 ?
U1 U1 U1 120.0 25 49_454 ?
U1 U1 U1 180.0 49 49_454 ?
U1 U1 U1 60.0 73_445 49_454 ?
O1 Ca1 O1 180.0 145_565 49_454 ?
O1 Ca1 O1 109.5 145_565 169 ?
O1 Ca1 O1 70.5 49_454 169 ?
O1 Ca1 O1 70.5 145_565 . ?
O1 Ca1 O1 109.5 49_454 . ?
O1 Ca1 O1 70.5 169 . ?
O1 Ca1 O1 109.5 145_565 121 ?
O1 Ca1 O1 70.5 49_454 121 ?
O1 Ca1 O1 109.5 169 121 ?
O1 Ca1 O1 70.5 . 121 ?
O1 Ca1 O1 109.5 145_565 97_565 ?
O1 Ca1 O1 70.5 49_454 97_565 ?
O1 Ca1 O1 109.5 169 97_565 ?
O1 Ca1 O1 180.0 . 97_565 ?
O1 Ca1 O1 109.5 121 97_565 ?
O1 Ca1 O1 70.5 145_565 73_455 ?
O1 Ca1 O1 109.5 49_454 73_455 ?
O1 Ca1 O1 180.0 169 73_455 ?
O1 Ca1 O1 109.5 . 73_455 ?
O1 Ca1 O1 70.5 121 73_455 ?
O1 Ca1 O1 70.5 97_565 73_455 ?
O1 Ca1 O1 70.5 145_565 25_554 ?
O1 Ca1 O1 109.5 49_454 25_554 ?
O1 Ca1 O1 70.5 169 25_554 ?
O1 Ca1 O1 109.5 . 25_554 ?
O1 Ca1 O1 180.0 121 25_554 ?
O1 Ca1 O1 70.5 97_565 25_554 ?
O1 Ca1 O1 109.5 73_455 25_554 ?
O1 Ca1 U1 35.3 145_565 25 ?
O1 Ca1 U1 144.7 49_454 25 ?
O1 Ca1 U1 144.7 169 25 ?
O1 Ca1 U1 90.0 . 25 ?
O1 Ca1 U1 90.0 121 25 ?
O1 Ca1 U1 90.0 97_565 25 ?
O1 Ca1 U1 35.3 73_455 25 ?
O1 Ca1 U1 90.0 25_554 25 ?
O1 Ca1 U1 35.3 145_565 49 ?
O1 Ca1 U1 144.7 49_454 49 ?
O1 Ca1 U1 90.0 169 49 ?
O1 Ca1 U1 35.3 . 49 ?
O1 Ca1 U1 90.0 121 49 ?
O1 Ca1 U1 144.7 97_565 49 ?
O1 Ca1 U1 90.0 73_455 49 ?
O1 Ca1 U1 90.0 25_554 49 ?
U1 Ca1 U1 60.0 25 49 ?
O1 Ca1 U1 144.7 145_565 73_445 ?
O1 Ca1 U1 35.3 49_454 73_445 ?
O1 Ca1 U1 90.0 169 73_445 ?
O1 Ca1 U1 90.0 . 73_445 ?
O1 Ca1 U1 35.3 121 73_445 ?
O1 Ca1 U1 90.0 97_565 73_445 ?
O1 Ca1 U1 90.0 73_455 73_445 ?
O1 Ca1 U1 144.7 25_554 73_445 ?
U1 Ca1 U1 120.0 25 73_445 ?
U1 Ca1 U1 120.0 49 73_445 ?
O1 Ca1 U1 144.7 145_565 49_454 ?
O1 Ca1 U1 35.3 49_454 49_454 ?
O1 Ca1 U1 90.0 169 49_454 ?
O1 Ca1 U1 144.7 . 49_454 ?
O1 Ca1 U1 90.0 121 49_454 ?
O1 Ca1 U1 35.3 97_565 49_454 ?
O1 Ca1 U1 90.0 73_455 49_454 ?
O1 Ca1 U1 90.0 25_554 49_454 ?
U1 Ca1 U1 120.0 25 49_454 ?
U1 Ca1 U1 180.0 49 49_454 ?
U1 Ca1 U1 60.0 73_445 49_454 ?
Ca1 O1 U1 0.0 49 49 ?
Ca1 O1 Ca1 109.5 49 73_545 ?
U1 O1 Ca1 109.5 49 73_545 ?
Ca1 O1 U1 109.5 49 25_545 ?
U1 O1 U1 109.5 49 25_545 ?
Ca1 O1 U1 109.5 73_545 25_545 ?
Ca1 O1 Ca1 109.5 49 . ?
U1 O1 Ca1 109.5 49 . ?
Ca1 O1 Ca1 109.5 73_545 . ?
U1 O1 Ca1 109.5 25_545 . ?
Ca1 O1 U1 109.5 49 73_545 ?
U1 O1 U1 109.5 49 73_545 ?
Ca1 O1 U1 0.0 73_545 73_545 ?
U1 O1 U1 109.5 25_545 73_545 ?
Ca1 O1 U1 109.5 . 73_545 ?
Ca1 O1 Ca1 109.5 49 25_545 ?
U1 O1 Ca1 109.5 49 25_545 ?
Ca1 O1 Ca1 109.5 73_545 25_545 ?
U1 O1 Ca1 0.0 25_545 25_545 ?
Ca1 O1 Ca1 109.5 . 25_545 ?
U1 O1 Ca1 109.5 73_545 25_545 ?
Ca1 O1 U1 109.5 49 . ?
U1 O1 U1 109.5 49 . ?
Ca1 O1 U1 109.5 73_545 . ?
U1 O1 U1 109.5 25_545 . ?
Ca1 O1 U1 0.0 . . ?
U1 O1 U1 109.5 73_545 . ?
Ca1 O1 U1 109.5 25_545 . ?
 
_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              32.99
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.244
_refine_diff_density_min   -0.350
_refine_diff_density_rms    0.086
