data_oae_4_5a_sq
_audit_creation_date               2018-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
# end Validation Reply Form
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(C128 H96 O68 U12)'
_chemical_formula_sum              'C64 H48 O34 U6'
_chemical_formula_weight           2789.20
_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        'tetragonal'
_space_group_IT_number             131
_space_group_name_H-M_alt          'P 42/m m c'
_space_group_name_Hall             '-P 4c 2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z+1/2'
 'y, -x, z+1/2'
 '-x, y, -z'
 'x, -y, -z'
 'y, x, -z+1/2'
 '-y, -x, -z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z-1/2'
 '-y, x, -z-1/2'
 'x, -y, z'
 '-x, y, z'
 '-y, -x, z-1/2'
 'y, x, z-1/2'

_cell_length_a                     25.1420(15)
_cell_length_b                     25.1420(15)
_cell_length_c                     15.1163(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       9555.3(13)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9778
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        22.123
_cell_measurement_theta_min        2.257
_shelx_estimated_absorpt_T_max     0.749
_shelx_estimated_absorpt_T_min     0.535
_exptl_absorpt_coefficient_mu      5.100
_exptl_absorpt_correction_T_max    0.7449
_exptl_absorpt_correction_T_min    0.5728
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.7690.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'light green'
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      0.969
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               2512
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.06
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1125
_diffrn_reflns_av_unetI/netI       0.0222
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         26
_diffrn_reflns_limit_h_min         -26
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -26
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              145182
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          22.212
_diffrn_reflns_theta_max           22.212
_diffrn_reflns_theta_min           2.107
_diffrn_ambient_temperature        100(2)
_diffrn_detector                   'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean   10.4
_diffrn_detector_type              'CMOS area detector'
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 QUEST'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_type                'Incoatec I\ms'
_diffrn_special_details            ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2325
_reflns_number_total               3325
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         'SAINT V8.38A (?, 2016)'
_computing_data_collection         'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_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      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.768
_refine_diff_density_min           -0.823
_refine_diff_density_rms           0.109
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       72
_refine_ls_number_reflns           3325
_refine_ls_number_restraints       12
_refine_ls_R_factor_all            0.0787
_refine_ls_R_factor_gt             0.0559
_refine_ls_restrained_S_all        1.037
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0785P)²+76.1080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1479
_refine_ls_wR_factor_ref           0.1710
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C8
 1.5 with sigma of 0.02
 C8-C7
 2.5 with sigma of 0.02
 C8-C5
 2.5 with sigma of 0.02
 C5-C5_$1
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
3. Restrained planarity
 O1, O2, C1, C2, C3, C4, C5, C6, C7, C8
 with sigma of 0.015
4. Uiso/Uaniso restraints and constraints
Uiso(C8) = Uiso(C6) = Uiso(C7) = Uiso(C2) = Uiso(C3) = Uiso(C4) = Uiso(C5) =
Uiso(C1)
5. Others
 Fixed Sof: O7(0.25)
6.a Riding coordinates:
 C8(H8A,H8B,H8C)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C3(H3)
6.c Fitted hexagon refined as free rotating group:
 C2(C7,C6,C5,C4,C3)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_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 0.07542(3) 0.500000 0.12578(6) 0.0908(3) Uani 1 2 d S T P . .
 U2 U 0.000000 0.39204(4) 0.000000 0.0778(4) Uani 1 4 d S T P . .
 O1 O 0.1056(4) 0.4141(5) 0.1803(8) 0.162(5) Uani 1 1 d . . . . .
 O2 O 0.0633(4) 0.3506(4) 0.1023(7) 0.127(4) Uani 1 1 d . . . . .
 O3 O 0.0737(5) 0.4489(4) 0.000000 0.106(4) Uani 1 2 d S T P . .
 O4 O 0.000000 0.4502(8) 0.1200(13) 0.157(8) Uani 1 2 d S T P . .
 O5 O 0.1721(6) 0.500000 0.0927(18) 0.209(10) Uani 1 2 d S T P . .
 O6 O 0.0527(12) 0.500000 0.2834(14) 0.247(13) Uani 1 2 d S T P . .
 O7 O 0.000000 0.2819(11) 0.035(2) 0.179(19) Uani 0.5 2 d S T P . .
 C1 C 0.0964(7) 0.3680(12) 0.1500(12) 0.289(6) Uiso 1 1 d D . . . .
 C2 C 0.1369(6) 0.3292(7) 0.1851(11) 0.289(6) Uiso 1 1 d D . . . .
 C7 C 0.1308(5) 0.2775(8) 0.1543(8) 0.289(6) Uiso 1 1 d DG . . . .
 H7 H 0.102366 0.268984 0.115505 0.347 Uiso 1 1 calc R . . . .
 C6 C 0.1664(7) 0.2382(5) 0.1803(10) 0.289(6) Uiso 1 1 d DG . . . .
 C5 C 0.2081(5) 0.2506(7) 0.2372(11) 0.289(6) Uiso 1 1 d DG . . . .
 C4 C 0.2142(5) 0.3023(8) 0.2680(10) 0.289(6) Uiso 1 1 d G . . . .
 H4 H 0.242621 0.310810 0.306802 0.347 Uiso 1 1 calc R . . . .
 C3 C 0.1786(8) 0.3416(5) 0.2420(11) 0.289(6) Uiso 1 1 d G . . . .
 H3 H 0.182709 0.376992 0.263021 0.347 Uiso 1 1 calc R . . . .
 C8 C 0.1578(10) 0.1822(7) 0.1476(14) 0.289(6) Uiso 1 1 d D . . . .
 H8A H 0.171645 0.179698 0.087086 0.433 Uiso 1 1 d R . . . .
 H8B H 0.119605 0.174448 0.147416 0.433 Uiso 1 1 d R . . . .
 H8C H 0.176225 0.156408 0.185326 0.433 Uiso 1 1 d R . . . .


_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 U1 3.8029(18) 10 ?
 U1 U1 3.7922(14) 2_565 ?
 U1 U2 3.8180(8) 9_565 ?
 U1 U2 3.8181(8) . ?
 U1 O1 2.433(12) . ?
 U1 O1 2.433(12) 13_565 ?
 U1 O3 2.296(6) 13_565 ?
 U1 O3 2.296(6) . ?
 U1 O4 2.273(10) . ?
 U1 O4 2.273(10) 2_565 ?
 U1 O5 2.482(16) . ?
 U1 O6 2.45(2) . ?
 U2 O2 2.452(11) . ?
 U2 O2 2.452(11) 10 ?
 U2 O2 2.452(11) 5 ?
 U2 O2 2.452(11) 14 ?
 U2 O3 2.341(12) 5 ?
 U2 O3 2.340(12) . ?
 U2 O4 2.331(15) . ?
 U2 O4 2.331(15) 10 ?
 U2 O7 2.82(3) . ?
 U2 O7 2.82(3) 10 ?
 O1 C1 1.27(3) . ?
 O2 C1 1.18(3) . ?
 O7 O7 1.05(6) 10 ?
 C1 C2 1.507(18) . ?
 C2 C7 1.3900 . ?
 C2 C3 1.3900 . ?
 C7 C6 1.3900 . ?
 C6 C5 1.3900 . ?
 C6 C8 1.508(12) . ?
 C5 C5 1.560(17) 7 ?
 C5 C4 1.3900 . ?
 C4 C3 1.3900 . ?

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
 U1 U1 U1 90.0 2_565 10 ?
 U1 U1 U2 60.131(14) 10 9_565 ?
 U1 U1 U2 60.223(12) 2_565 9_565 ?
 U1 U1 U2 60.224(12) 2_565 . ?
 U1 U1 U2 60.132(14) 10 . ?
 U2 U1 U2 90.61(3) 9_565 . ?
 O1 U1 U1 108.2(2) . 2_565 ?
 O1 U1 U1 108.2(2) 13_565 2_565 ?
 O1 U1 U1 109.8(3) 13_565 10 ?
 O1 U1 U1 109.8(3) . 10 ?
 O1 U1 U2 162.7(3) 13_565 . ?
 O1 U1 U2 72.1(3) 13_565 9_565 ?
 O1 U1 U2 162.7(3) . 9_565 ?
 O1 U1 U2 72.1(3) . . ?
 O1 U1 O1 125.1(6) 13_565 . ?
 O1 U1 O5 76.3(3) . . ?
 O1 U1 O5 76.3(3) 13_565 . ?
 O1 U1 O6 75.1(4) . . ?
 O1 U1 O6 75.1(4) 13_565 . ?
 O3 U1 U1 34.1(2) . 10 ?
 O3 U1 U1 34.1(2) 13_565 10 ?
 O3 U1 U1 89.0(3) 13_565 2_565 ?
 O3 U1 U1 89.0(3) . 2_565 ?
 O3 U1 U2 34.9(3) 13_565 9_565 ?
 O3 U1 U2 88.7(2) 13_565 . ?
 O3 U1 U2 34.9(3) . . ?
 O3 U1 U2 88.7(2) . 9_565 ?
 O3 U1 O1 77.8(4) . . ?
 O3 U1 O1 141.6(4) . 13_565 ?
 O3 U1 O1 77.8(4) 13_565 13_565 ?
 O3 U1 O1 141.6(4) 13_565 . ?
 O3 U1 O3 68.1(4) 13_565 . ?
 O3 U1 O5 81.4(6) . . ?
 O3 U1 O5 81.4(6) 13_565 . ?
 O3 U1 O6 143.2(3) 13_565 . ?
 O3 U1 O6 143.2(3) . . ?
 O4 U1 U1 87.8(5) . 10 ?
 O4 U1 U1 33.5(4) 2_565 2_565 ?
 O4 U1 U1 33.5(4) . 2_565 ?
 O4 U1 U1 87.8(5) 2_565 10 ?
 O4 U1 U2 34.5(4) 2_565 9_565 ?
 O4 U1 U2 34.5(4) . . ?
 O4 U1 U2 87.6(5) 2_565 . ?
 O4 U1 U2 87.6(5) . 9_565 ?
 O4 U1 O1 139.6(4) . 13_565 ?
 O4 U1 O1 77.6(5) . . ?
 O4 U1 O1 77.6(5) 2_565 13_565 ?
 O4 U1 O1 139.6(4) 2_565 . ?
 O4 U1 O3 69.2(5) . . ?
 O4 U1 O3 69.2(5) 2_565 13_565 ?
 O4 U1 O3 105.2(6) . 13_565 ?
 O4 U1 O3 105.1(6) 2_565 . ?
 O4 U1 O4 66.8(8) . 2_565 ?
 O4 U1 O5 144.0(4) 2_565 . ?
 O4 U1 O5 144.0(4) . . ?
 O4 U1 O6 80.9(7) 2_565 . ?
 O4 U1 O6 80.9(7) . . ?
 O5 U1 U1 78.4(6) . 10 ?
 O5 U1 U1 168.4(6) . 2_565 ?
 O5 U1 U2 112.7(4) . 9_565 ?
 O5 U1 U2 112.7(4) . . ?
 O6 U1 U1 76.5(7) . 2_565 ?
 O6 U1 U1 166.5(7) . 10 ?
 O6 U1 U2 111.6(4) . . ?
 O6 U1 U2 111.6(4) . 9_565 ?
 O6 U1 O5 115.1(9) . . ?
 U1 U2 U1 89.38(3) 2_565 10 ?
 O2 U2 U1 159.8(3) 14 10 ?
 O2 U2 U1 107.1(2) . 10 ?
 O2 U2 U1 159.8(3) 10 2_565 ?
 O2 U2 U1 108.1(3) 5 10 ?
 O2 U2 U1 70.5(3) 14 2_565 ?
 O2 U2 U1 107.1(2) 5 2_565 ?
 O2 U2 U1 108.1(3) . 2_565 ?
 O2 U2 U1 70.5(3) 10 10 ?
 O2 U2 O2 78.2(5) 5 14 ?
 O2 U2 O2 81.0(4) 5 10 ?
 O2 U2 O2 129.7(5) 5 . ?
 O2 U2 O2 129.7(5) 14 10 ?
 O2 U2 O2 78.2(5) 10 . ?
 O2 U2 O2 81.0(4) 14 . ?
 O2 U2 O7 72.5(5) 5 . ?
 O2 U2 O7 57.6(5) 10 10 ?
 O2 U2 O7 57.6(5) . . ?
 O2 U2 O7 72.5(5) 10 . ?
 O2 U2 O7 57.6(5) 14 . ?
 O2 U2 O7 72.5(5) 14 10 ?
 O2 U2 O7 72.5(5) . 10 ?
 O2 U2 O7 57.6(5) 5 10 ?
 O3 U2 U1 34.18(13) . 10 ?
 O3 U2 U1 87.7(2) . 2_565 ?
 O3 U2 U1 34.18(13) 5 2_565 ?
 O3 U2 U1 87.7(2) 5 10 ?
 O3 U2 O2 140.7(3) . 14 ?
 O3 U2 O2 75.2(3) . 10 ?
 O3 U2 O2 75.2(3) 5 14 ?
 O3 U2 O2 140.7(3) 5 . ?
 O3 U2 O2 140.7(3) . 5 ?
 O3 U2 O2 140.7(3) 5 10 ?
 O3 U2 O2 75.2(3) 5 5 ?
 O3 U2 O2 75.2(3) . . ?
 O3 U2 O3 104.8(6) . 5 ?
 O3 U2 O7 126.8(3) 5 10 ?
 O3 U2 O7 126.8(3) 5 . ?
 O3 U2 O7 126.8(3) . 10 ?
 O3 U2 O7 126.8(3) . . ?
 O4 U2 U1 86.6(5) . 10 ?
 O4 U2 U1 86.6(5) 10 2_565 ?
 O4 U2 U1 33.5(2) . 2_565 ?
 O4 U2 U1 33.5(2) 10 10 ?
 O4 U2 O2 77.1(5) 10 5 ?
 O4 U2 O2 77.1(5) . 14 ?
 O4 U2 O2 139.3(2) 10 14 ?
 O4 U2 O2 139.3(2) 10 . ?
 O4 U2 O2 77.1(5) 10 10 ?
 O4 U2 O2 77.1(5) . . ?
 O4 U2 O2 139.3(2) . 5 ?
 O4 U2 O2 139.3(2) . 10 ?
 O4 U2 O3 67.5(3) . . ?
 O4 U2 O3 67.5(3) . 5 ?
 O4 U2 O3 67.5(3) 10 . ?
 O4 U2 O3 67.5(3) 10 5 ?
 O4 U2 O4 102.2(11) 10 . ?
 O4 U2 O7 118.1(9) . . ?
 O4 U2 O7 118.1(9) 10 10 ?
 O4 U2 O7 139.6(8) 10 . ?
 O4 U2 O7 139.6(8) . 10 ?
 O7 U2 U1 127.3(5) 10 10 ?
 O7 U2 U1 142.3(4) 10 2_565 ?
 O7 U2 U1 142.3(4) . 10 ?
 O7 U2 U1 127.3(5) . 2_565 ?
 O7 U2 O7 21.5(13) 10 . ?
 C1 O1 U1 129.2(11) . . ?
 C1 O2 U2 133.0(14) . . ?
 U1 O3 U1 111.8(4) . 10 ?
 U1 O3 U2 110.9(4) 10 . ?
 U1 O3 U2 110.9(4) . . ?
 U1 O4 U1 113.0(8) 2_565 . ?
 U1 O4 U2 112.0(5) . . ?
 U1 O4 U2 112.0(5) 2_565 . ?
 O7 O7 U2 79.3(6) 10 . ?
 O1 C1 C2 110(2) . . ?
 O2 C1 O1 133.4(19) . . ?
 O2 C1 C2 117(3) . . ?
 C7 C2 C1 114(2) . . ?
 C7 C2 C3 120.0 . . ?
 C3 C2 C1 126(2) . . ?
 C6 C7 C2 120.0 . . ?
 C7 C6 C5 120.0 . . ?
 C7 C6 C8 118.6(11) . . ?
 C5 C6 C8 121.4(11) . . ?
 C6 C5 C5 121.1(12) . 7 ?
 C4 C5 C6 120.0 . . ?
 C4 C5 C5 118.8(11) . 7 ?
 C5 C4 C3 120.0 . . ?
 C4 C3 C2 120.0 . . ?

_platon_squeeze_details            ?
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
 1 -0.005 -0.005 -0.049 6643 1119 ' '

_platon_squeeze_void_probe_radius  1.20
_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT201_oae_4_5a_sq
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          8 Report
RESPONSE: Isotropically refined C atoms necessary because of moderate
crystallinity and likely minor disorder of the C16H12O4 ligand.
;
_vrf_PLAT241_oae_4_5a_sq
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O4 Check 
RESPONSE: The higher Ueq of bridging oxygen O4 and others is likely because of
minor positional disorder, which could not be modeled.
;
_vrf_PLAT242_oae_4_5a_sq
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         U1 Check 
RESPONSE: The low Ueq of the U atoms compared to neighbors is because of the
larger thermal motion and possible minor positional disorder of the terminal
oxygen atoms O5 and O6.
;
_vrf_PLAT342_oae_4_5a_sq
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02333 Ang.  
RESPONSE: Low precision because of moderate crystallinity, weak diffraction,
and extensive disorder of the available crystals.
;
# start Validation Reply Form
_vrf_THETM01_oae_4_5a_sq
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No diffraction observed at higher angles because of extensive
disorder. Dataset truncated at d = 0.94 Ang, where the mean I/sig(I)
fell below 2.0.
;
