data_oae3122_sq
_audit_creation_date               2019-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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           'C64 H48 O34 U6'
_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                     25.114(3)
_cell_length_b                     25.114(3)
_cell_length_c                     15.2262(16)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       9603(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      4851
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        18.541
_cell_measurement_theta_min        2.253
_shelx_estimated_absorpt_T_max     0.687
_shelx_estimated_absorpt_T_min     0.581
_exptl_absorpt_coefficient_mu      5.075
_exptl_absorpt_correction_T_max    0.8617
_exptl_absorpt_correction_T_min    0.7686
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0774 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.8920.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour              green
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      0.965
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         polyhedron
_exptl_crystal_F_000               2512
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1899
_diffrn_reflns_av_unetI/netI       0.0461
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         21
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              37244
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          17.525
_diffrn_reflns_theta_max           17.525
_diffrn_reflns_theta_min           2.253
_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  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω 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_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1051
_reflns_number_total               1732
_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 v8.37A (Bruker, 2015)'
_computing_data_collection         'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_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      'XT (Sheldrick, 2015)'
_refine_diff_density_max           3.263
_refine_diff_density_min           -1.599
_refine_diff_density_rms           0.188
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.304
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       44
_refine_ls_number_reflns           1732
_refine_ls_number_restraints       11
_refine_ls_R_factor_all            0.1441
_refine_ls_R_factor_gt             0.1030
_refine_ls_restrained_S_all        1.305
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2896
_refine_ls_wR_factor_ref           0.3499
_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
 C2-C1
 1.5 with sigma of 0.02
 C8-C4
 1.5 with sigma of 0.02
 C5-C5_$1
 1.5 with sigma of 0.02
 O3-C1 \\sim O4-C1
 with sigma of 0.01
 C3-C8 \\sim C5-C8
 with sigma of 0.01
3. Restrained planarity
 O3, O4, C1, C2, C3, C4, C5, C6, C7
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(O3) = Uiso(C1) = Uiso(O4) = Uiso(C2) = Uiso(C7) = Uiso(C5) = Uiso(C6) =
Uiso(C4) = Uiso(C3) = Uiso(C8)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C3(H3)
5.b Fitted hexagon refined as free rotating group:
 C2(C7,C6,C5,C4,C3)
5.c Idealised Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens     geom
_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 0.500000 0.10837(11) 0.500000 0.1220(16) Uani 1 4 d S T P . .
 U2 U 0.57513(10) 0.000000 0.62529(17) 0.1408(15) Uani 1 2 d S T P . .
 O1 O 0.500000 0.0499(17) 0.621(2) 0.176(16) Uiso 1 2 d S T P . .
 O2 O 0.5720(17) -0.0500(18) 0.500000 0.194(16) Uiso 1 2 d S T P . .
 O3 O 0.5615(15) 0.1498(18) 0.605(2) 0.270(8) Uiso 1 1 d D . . . .
 O4 O 0.6054(14) 0.0866(17) 0.679(2) 0.270(8) Uiso 1 1 d D . . . .
 O5 O 0.565(3) 0.000000 0.771(6) 0.36(4) Uiso 1 2 d S T P . .
 O6 O 0.672(2) 0.000000 0.583(3) 0.25(2) Uiso 1 2 d S T P . .
 O7 O 0.500000 0.219(3) 0.500000 0.28(4) Uiso 1 4 d S T P . .
 C1 C 0.5974(10) 0.1325(11) 0.6521(16) 0.270(8) Uiso 1 1 d D . . . .
 C2 C 0.6363(10) 0.1737(9) 0.686(2) 0.270(8) Uiso 1 1 d D . . . .
 C7 C 0.6786(12) 0.1644(9) 0.743(2) 0.270(8) Uiso 1 1 d G . . . .
 H7 H 0.683258 0.130228 0.768815 0.324 Uiso 1 1 calc R . . . .
 C6 C 0.7142(10) 0.2052(13) 0.7627(17) 0.270(8) Uiso 1 1 d G . . . .
 H6 H 0.743071 0.198863 0.801519 0.324 Uiso 1 1 calc R . . . .
 C5 C 0.7074(10) 0.2552(10) 0.725(2) 0.270(8) Uiso 1 1 d DG . . . .
 C4 C 0.6651(11) 0.2645(8) 0.6684(19) 0.270(8) Uiso 1 1 d DG . . . .
 C3 C 0.6295(9) 0.2237(11) 0.6490(18) 0.270(8) Uiso 1 1 d DG . . . .
 H3 H 0.600620 0.230035 0.610144 0.324 Uiso 1 1 calc R . . . .
 C8 C 0.6513(19) 0.3221(12) 0.641(3) 0.270(8) Uiso 1 1 d D . . . .
 H8A H 0.666000 0.346986 0.684647 0.404 Uiso 1 1 calc R . . . .
 H8B H 0.612537 0.326302 0.638747 0.404 Uiso 1 1 calc R . . . .
 H8C H 0.666639 0.329684 0.583497 0.404 Uiso 1 1 calc 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 U2 3.822(2) 9_656 ?
 U1 U2 3.822(2) 10_556 ?
 U1 U2 3.822(2) 2_655 ?
 U1 O1 2.36(4) . ?
 U1 O1 2.36(4) 10_556 ?
 U1 O2 2.33(5) 9_656 ?
 U1 O2 2.33(5) 13 ?
 U1 O3 2.45(4) 10_556 ?
 U1 O3 2.45(4) 14_655 ?
 U1 O3 2.45(4) 5_656 ?
 U1 O3 2.45(4) . ?
 U1 O7 2.78(8) . ?
 U2 U2 3.773(5) 2_655 ?
 U2 U2 3.815(5) 10_556 ?
 U2 O1 2.27(2) 2_655 ?
 U2 O1 2.27(2) . ?
 U2 O2 2.28(3) 13 ?
 U2 O2 2.28(3) . ?
 U2 O4 2.44(4) . ?
 U2 O4 2.44(4) 13 ?
 U2 O5 2.23(9) . ?
 U2 O6 2.52(5) . ?
 O3 C1 1.23(3) . ?
 O4 C1 1.24(3) . ?
 C1 C2 1.52(2) . ?
 C2 C7 1.3900 . ?
 C2 C3 1.3900 . ?
 C7 H7 0.9500 . ?
 C7 C6 1.3900 . ?
 C6 H6 0.9500 . ?
 C6 C5 1.3900 . ?
 C5 C5 1.527(19) 8_666 ?
 C5 C4 1.3900 . ?
 C4 C3 1.3900 . ?
 C4 C8 1.545(19) . ?
 C3 H3 0.9500 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?

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
 U2 U1 U2 59.16(8) 9_656 10_556 ?
 U2 U1 U2 89.18(8) 2_655 10_556 ?
 U2 U1 U2 59.89(8) 9_656 2_655 ?
 O1 U1 U2 33.5(5) 10_556 9_656 ?
 O1 U1 U2 87.0(9) 10_556 2_655 ?
 O1 U1 U2 33.5(5) 10_556 10_556 ?
 O1 U1 U2 33.5(5) . 2_655 ?
 O1 U1 U2 87.0(9) . 9_656 ?
 O1 U1 U2 87.0(9) . 10_556 ?
 O1 U1 O1 103(2) 10_556 . ?
 O1 U1 O3 75.9(12) 10_556 5_656 ?
 O1 U1 O3 140.6(7) . 10_556 ?
 O1 U1 O3 140.6(7) 10_556 . ?
 O1 U1 O3 75.9(13) . . ?
 O1 U1 O3 75.9(12) . 14_655 ?
 O1 U1 O3 140.6(7) . 5_656 ?
 O1 U1 O3 140.6(7) 10_556 14_655 ?
 O1 U1 O3 75.9(13) 10_556 10_556 ?
 O1 U1 O7 128.5(10) 10_556 . ?
 O1 U1 O7 128.5(10) . . ?
 O2 U1 U2 86.3(9) 9_656 10_556 ?
 O2 U1 U2 86.3(9) 13 2_655 ?
 O2 U1 U2 33.7(5) 9_656 9_656 ?
 O2 U1 U2 33.7(5) 9_656 2_655 ?
 O2 U1 U2 33.7(5) 13 10_556 ?
 O2 U1 U2 86.3(9) 13 9_656 ?
 O2 U1 O1 66.9(7) 9_656 10_556 ?
 O2 U1 O1 66.9(7) 13 . ?
 O2 U1 O1 66.9(7) 13 10_556 ?
 O2 U1 O1 66.9(7) 9_656 . ?
 O2 U1 O2 102(2) 9_656 13 ?
 O2 U1 O3 139.2(9) 9_656 . ?
 O2 U1 O3 77.1(11) 13 . ?
 O2 U1 O3 77.1(11) 9_656 14_655 ?
 O2 U1 O3 139.2(9) 9_656 10_556 ?
 O2 U1 O3 139.2(9) 13 14_655 ?
 O2 U1 O3 77.1(11) 13 10_556 ?
 O2 U1 O3 77.1(11) 9_656 5_656 ?
 O2 U1 O3 139.2(9) 13 5_656 ?
 O2 U1 O7 129.0(11) 9_656 . ?
 O2 U1 O7 129.0(11) 13 . ?
 O3 U1 U2 106.8(10) 5_656 10_556 ?
 O3 U1 U2 159.7(10) 10_556 2_655 ?
 O3 U1 U2 70.5(10) 5_656 9_656 ?
 O3 U1 U2 159.7(10) . 9_656 ?
 O3 U1 U2 70.5(10) 14_655 2_655 ?
 O3 U1 U2 106.8(10) 10_556 9_656 ?
 O3 U1 U2 106.8(10) . 2_655 ?
 O3 U1 U2 108.4(8) 5_656 2_655 ?
 O3 U1 U2 159.7(10) 14_655 10_556 ?
 O3 U1 U2 70.5(10) 10_556 10_556 ?
 O3 U1 U2 108.4(8) . 10_556 ?
 O3 U1 U2 108.4(8) 14_655 9_656 ?
 O3 U1 O3 130(2) 5_656 . ?
 O3 U1 O3 81.0(17) 10_556 . ?
 O3 U1 O3 130(2) 14_655 10_556 ?
 O3 U1 O3 78.2(14) 14_655 . ?
 O3 U1 O3 81.0(17) 5_656 14_655 ?
 O3 U1 O3 78.2(14) 5_656 10_556 ?
 O3 U1 O7 64.9(10) 10_556 . ?
 O3 U1 O7 64.9(10) 5_656 . ?
 O3 U1 O7 64.9(10) . . ?
 O3 U1 O7 64.9(10) 14_655 . ?
 O7 U1 U2 135.41(4) . 10_556 ?
 O7 U1 U2 135.41(4) . 9_656 ?
 O7 U1 U2 135.41(4) . 2_655 ?
 U1 U2 U1 90.82(8) 9_656 . ?
 U2 U2 U1 60.42(4) 2_655 . ?
 U2 U2 U1 60.06(4) 10_556 . ?
 U2 U2 U1 60.42(4) 2_655 9_656 ?
 U2 U2 U1 60.06(4) 10_556 9_656 ?
 U2 U2 U2 90.0 2_655 10_556 ?
 O1 U2 U1 88.3(9) 2_655 . ?
 O1 U2 U1 35.1(9) . . ?
 O1 U2 U1 88.3(9) . 9_656 ?
 O1 U2 U1 35.1(9) 2_655 9_656 ?
 O1 U2 U2 33.6(9) . 2_655 ?
 O1 U2 U2 88.4(9) 2_655 10_556 ?
 O1 U2 U2 88.4(9) . 10_556 ?
 O1 U2 U2 33.6(9) 2_655 2_655 ?
 O1 U2 O1 67.2(19) . 2_655 ?
 O1 U2 O2 104.7(13) 2_655 13 ?
 O1 U2 O2 69.2(13) 2_655 . ?
 O1 U2 O2 69.2(13) . 13 ?
 O1 U2 O2 104.7(13) . . ?
 O1 U2 O4 139.5(13) . 13 ?
 O1 U2 O4 77.0(11) . . ?
 O1 U2 O4 77.0(11) 2_655 13 ?
 O1 U2 O4 139.5(13) 2_655 . ?
 O1 U2 O6 143.0(10) 2_655 . ?
 O1 U2 O6 143.0(10) . . ?
 O2 U2 U1 34.4(11) . 9_656 ?
 O2 U2 U1 34.4(11) 13 . ?
 O2 U2 U1 87.6(10) 13 9_656 ?
 O2 U2 U1 87.6(10) . . ?
 O2 U2 U2 88.1(11) . 2_655 ?
 O2 U2 U2 88.1(11) 13 2_655 ?
 O2 U2 U2 33.4(10) . 10_556 ?
 O2 U2 U2 33.4(10) 13 10_556 ?
 O2 U2 O2 66.6(19) . 13 ?
 O2 U2 O4 141.1(13) 13 13 ?
 O2 U2 O4 141.1(13) . . ?
 O2 U2 O4 78.6(13) 13 . ?
 O2 U2 O4 78.5(13) . 13 ?
 O2 U2 O6 79.7(15) . . ?
 O2 U2 O6 79.7(15) 13 . ?
 O4 U2 U1 71.8(9) 13 9_656 ?
 O4 U2 U1 162.6(9) . 9_656 ?
 O4 U2 U1 71.8(9) . . ?
 O4 U2 U1 162.6(9) 13 . ?
 O4 U2 U2 108.1(8) 13 2_655 ?
 O4 U2 U2 108.1(8) . 2_655 ?
 O4 U2 U2 109.6(9) 13 10_556 ?
 O4 U2 U2 109.6(9) . 10_556 ?
 O4 U2 O4 125.6(18) . 13 ?
 O4 U2 O6 77.5(9) . . ?
 O4 U2 O6 77.5(9) 13 . ?
 O5 U2 U1 116.1(12) . 9_656 ?
 O5 U2 U1 116.1(12) . . ?
 O5 U2 U2 83.4(19) . 2_655 ?
 O5 U2 U2 173.4(19) . 10_556 ?
 O5 U2 O1 86.1(18) . 2_655 ?
 O5 U2 O1 86.1(18) . . ?
 O5 U2 O2 145.6(11) . 13 ?
 O5 U2 O2 145.6(11) . . ?
 O5 U2 O4 72.7(11) . . ?
 O5 U2 O4 72.7(11) . 13 ?
 O5 U2 O6 111(2) . . ?
 O6 U2 U1 110.6(7) . 9_656 ?
 O6 U2 U1 110.6(7) . . ?
 O6 U2 U2 165.3(11) . 2_655 ?
 O6 U2 U2 75.3(11) . 10_556 ?
 U2 O1 U1 111.4(10) . . ?
 U2 O1 U1 111.4(10) 2_655 . ?
 U2 O1 U2 112.7(19) 2_655 . ?
 U2 O2 U1 111.9(12) . 9_656 ?
 U2 O2 U1 111.8(12) 10_556 9_656 ?
 U2 O2 U2 113.2(19) 10_556 . ?
 C1 O3 U1 134(3) . . ?
 C1 O4 U2 132(3) . . ?
 O3 C1 O4 130(4) . . ?
 O3 C1 C2 116(3) . . ?
 O4 C1 C2 115(3) . . ?
 C7 C2 C1 126(2) . . ?
 C7 C2 C3 120.0 . . ?
 C3 C2 C1 113(2) . . ?
 C2 C7 H7 120.0 . . ?
 C2 C7 C6 120.0 . . ?
 C6 C7 H7 120.0 . . ?
 C7 C6 H6 120.0 . . ?
 C7 C6 C5 120.0 . . ?
 C5 C6 H6 120.0 . . ?
 C6 C5 C5 106(3) . 8_666 ?
 C4 C5 C6 120.0 . . ?
 C4 C5 C5 132(2) . 8_666 ?
 C5 C4 C3 120.0 . . ?
 C5 C4 C8 119.6(5) . . ?
 C3 C4 C8 119.3(5) . . ?
 C2 C3 H3 120.0 . . ?
 C4 C3 C2 120.0 . . ?
 C4 C3 H3 120.0 . . ?
 C4 C8 H8A 109.5 . . ?
 C4 C8 H8B 109.5 . . ?
 C4 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?

_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 -0.007 -0.007 -0.034 6734 1133 ' '

_platon_squeeze_void_probe_radius  1.20
_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT020_oae3122_sq
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.190 Report
RESPONSE: Poorly crystalline sample. Structure data reported for connectivity
purposes only.
;
_vrf_PLAT201_oae3122_sq
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         15 Report
RESPONSE: Light atoms refined isotropically because of low crystal quality.
;
_vrf_PLAT241_oae3122_sq
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O3 Check 
RESPONSE: The higher Ueq of the light atoms is likely because of minor
positional disorder of these atoms, related to poor crystallinity.
;
_vrf_PLAT242_oae3122_sq
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         U1 Check 
RESPONSE: Normal Ueq values for U atoms, but muych lower than neighboring light
atoms because of crystal quality issues. 
;
_vrf_PLAT342_oae3122_sq
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.04 Ang.  
RESPONSE: Poorly crystalline sample. Structure data reported for connectivity
purposes only.
;
_vrf_PLAT973_oae3122_sq
;
PROBLEM: Check Calcd Positive Resid. Density on        U2       3.46 eA-3  
RESPONSE: Normal residual density near a uranium atom.
;
_vrf_RINTA01_oae3122_sq
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Poorly crystalline sample. Structure data reported for connectivity
purposes only.
;
# start Validation Reply Form
_vrf_THETM01_oae3122_sq
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No diffraction observed above sin(theta)/Lambda = 0.42
(2theta(max) = 35.1 deg) because of extensive disorder and small crystal size.
;
