data_oae4118a_sq
_audit_creation_date               2018-11-21
_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           'C102 H76 O38 Th6'
_chemical_formula_sum              'C102 H76 O38 Th6'
_chemical_formula_weight           3301.86
_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'
 'Th' 'Th' -7.2400 8.8979
 '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                     23.8841(16)
_cell_length_b                     23.8841(16)
_cell_length_c                     19.6378(14)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       11202.4(17)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9860
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        27.591
_cell_measurement_theta_min        2.686
_shelx_estimated_absorpt_T_max     0.767
_shelx_estimated_absorpt_T_min     0.446
_exptl_absorpt_coefficient_mu      4.007
_exptl_absorpt_correction_T_max    0.4915
_exptl_absorpt_correction_T_min    0.3946
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0943 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8028.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      0.979
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               3064
_exptl_crystal_size_max            0.24
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.07
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0655
_diffrn_reflns_av_unetI/netI       0.0111
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         31
_diffrn_reflns_limit_h_min         -31
_diffrn_reflns_limit_k_max         31
_diffrn_reflns_limit_k_min         -31
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              376298
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          27.650
_diffrn_reflns_theta_max           27.650
_diffrn_reflns_theta_min           1.996
_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  0.994
_diffrn_measured_fraction_theta_max  0.994
_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                  6184
_reflns_number_total               7010
_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+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection         'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction          'SAINT+ Ver. 8.38A (Bruker-AXS, 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           1.055
_refine_diff_density_min           -1.414
_refine_diff_density_rms           0.124
_refine_ls_extinction_coef         0.00032(3)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.058
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       172
_refine_ls_number_reflns           7010
_refine_ls_number_restraints       85
_refine_ls_R_factor_all            0.0341
_refine_ls_R_factor_gt             0.0290
_refine_ls_restrained_S_all        1.090
_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)+(0.0365P)²+45.0716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0764
_refine_ls_wR_factor_ref           0.0803
_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
 C8-C4 = C22-C18 = C14-C12
 1.54 with sigma of 0.01
 C13-C13_$1 = C19-C20
 1.5 with sigma of 0.01
 C9-C10
 1.48 with sigma of 0.015
 C11-C10
 1.39 with sigma of 0.015
 C12-C11
 1.39 with sigma of 0.015
 C13-C12
 1.39 with sigma of 0.015
 C21-C20
 1.39 with sigma of 0.015
 C21_$2-C21_$3 = C21_$2-C20 = C21-C20 = C21-C21_$4 = C21_$4-C20_$5 = C21_$3-
 C20_$5 = C19-C18 = C19-C18_$2 = C18_$2-C17_$2 = C17_$2-C16 = C17-C16 = C18-C17
 1.39 with sigma of 0.015
 C11-C14 \\sim C13-C14
 with sigma of 0.015
 C17-C18_$2 \\sim C17_$2-C18 \\sim C16-C19
 with sigma of 0.02
 C17-C22 \\sim C19-C22
 with sigma of 0.01
3. Restrained planarity
 C9, C10, C11, C12, C13, C14
 with sigma of 0.01
4. Rigid bond restraints
 C4, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
6. Others
 Fixed Sof: C11(0.5) H11(0.5) C12(0.5) H12(0.25) C14(0.25) H14A(0.25)
 H14B(0.25) H14C(0.25) H18(0.25) C21(0.5) H21(0.5) C22(0.25) H22A(0.25)
 H22B(0.25) H22C(0.25)
 Fixed Uiso: C17(0.175) C18(0.175) C19(0.175) C20(0.175) C21(0.175) C22(0.175)
7.a Riding coordinates:
 C11(H11), C12(H12), C14(H14A,H14B,H14C), C17(H17), C18(H18), C21(H21),
 C22(H22A,H22B,H22C)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_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
 Th1 Th 0.000000 0.41763(2) 0.40035(2) 0.01961(7) Uani 1 2 d S T P . .
 Th2 Th 0.11606(2) 0.500000 0.500000 0.01587(7) Uani 1 4 d S T P . .
 O1 O 0.0561(3) 0.5788(3) 0.500000 0.076(2) Uani 1 2 d S T P . .
 O2 O 0.0552(2) 0.500000 0.4046(3) 0.070(2) Uani 1 2 d S T P . .
 O3 O 0.16168(13) 0.43441(13) 0.41996(17) 0.0412(7) Uani 1 1 d . . . . .
 O4 O 0.09385(14) 0.38997(16) 0.36391(19) 0.0554(10) Uani 1 1 d . . . . .
 C1 C 0.1441(2) 0.3998(2) 0.3778(3) 0.0477(12) Uani 1 1 d . U . . .
 C2 C 0.1863(2) 0.3667(2) 0.3381(3) 0.0599(15) Uani 1 1 d . U . . .
 C3 C 0.2416(3) 0.3685(3) 0.3548(4) 0.077(2) Uani 1 1 d . U . . .
 H3 H 0.253764 0.392605 0.390353 0.093 Uiso 1 1 calc R . . . .
 C4 C 0.2808(3) 0.3356(3) 0.3204(4) 0.094(2) Uani 1 1 d D U . . .
 C5 C 0.2624(3) 0.3019(3) 0.2681(4) 0.089(2) Uani 1 1 d . U . . .
 C6 C 0.2061(4) 0.3005(4) 0.2484(5) 0.115(3) Uani 1 1 d . U . . .
 H6 H 0.193767 0.277482 0.211959 0.138 Uiso 1 1 calc R . . . .
 C7 C 0.1685(3) 0.3344(3) 0.2847(4) 0.101(3) Uani 1 1 d . U . . .
 H7 H 0.130143 0.334943 0.271958 0.121 Uiso 1 1 calc R . . . .
 C8 C 0.3427(4) 0.3401(7) 0.3440(8) 0.224(7) Uani 1 1 d D U . . .
 H8A H 0.364262 0.361278 0.310190 0.335 Uiso 1 1 calc GR . . . .
 H8B H 0.358659 0.302518 0.348754 0.335 Uiso 1 1 calc GR . . . .
 H8C H 0.344370 0.359485 0.387978 0.335 Uiso 1 1 calc GR . . . .
 O5 O 0.000000 0.4500(3) 0.2823(2) 0.0627(15) Uani 1 2 d S TU P . .
 C9 C 0.000000 0.500000 0.2556(7) 0.071(3) Uiso 1 4 d DS T P . .
 C10 C 0.000000 0.500000 0.1799(7) 0.093(5) Uiso 1 4 d DS T P . .
 C11 C 0.0247(5) 0.4545(6) 0.1452(8) 0.108(6) Uiso 0.5 1 d D . . . .
 H11 H 0.041662 0.424160 0.169804 0.130 Uiso 0.5 1 d R . . . .
 C12 C 0.0245(5) 0.4549(6) 0.0733(8) 0.124(7) Uiso 0.5 1 d D . . . .
 H12 H 0.041536 0.424732 0.048553 0.149 Uiso 0.25 1 d R . . . .
 C13 C 0.000000 0.500000 0.0382(3) 0.154(9) Uiso 1 4 d DS T P . .
 C14 C 0.0514(9) 0.4053(8) 0.0349(11) 0.20(3) Uiso 0.25 1 d D . . . .
 H14A H 0.049316 0.408938 -0.013633 0.300 Uiso 0.25 1 d R . . . .
 H14B H 0.089966 0.403948 0.048657 0.300 Uiso 0.25 1 d R . . . .
 H14C H 0.032826 0.371368 0.048587 0.300 Uiso 0.25 1 d R . . . .
 O6 O 0.2282(4) 0.500000 0.500000 0.112(4) Uani 1 4 d S T P . .
 O7 O 0.000000 0.3384(4) 0.3023(4) 0.111(3) Uani 1 2 d S T P . .
 O8 O 0.000000 0.32063(18) 0.4411(3) 0.0523(12) Uani 1 2 d S T P . .
 C15 C 0.000000 0.2985(4) 0.500000 0.076(4) Uani 1 4 d S T P . .
 C16 C 0.000000 0.2356(8) 0.500000 0.117(6) Uiso 1 4 d DS T P . .
 C17 C 0.000000 0.2081(7) 0.5628(7) 0.175 Uiso 1 2 d DS T P . .
 H17 H 0.000000 0.228406 0.604991 0.210 Uiso 1 2 d RS T P . .
 C18 C 0.000000 0.1491(7) 0.5608(8) 0.175 Uiso 1 2 d DS T P . .
 H18 H 0.000000 0.129159 0.603204 0.210 Uiso 0.5 2 d RS T P . .
 C19 C 0.000000 0.1184(8) 0.500000 0.175 Uiso 1 4 d DS T P . .
 C20 C 0.000000 0.0547(8) 0.500000 0.175 Uiso 1 4 d DS T P . .
 C21 C 0.0435(7) 0.0294(2) 0.4624(9) 0.175 Uiso 0.5 1 d D . . . .
 H21 H 0.071140 0.050877 0.438342 0.210 Uiso 0.5 1 d R . . . .
 C22 C 0.000000 0.1170(8) 0.6296(9) 0.175 Uiso 0.5 2 d DS T P . .
 H22A H 0.000000 0.143356 0.666509 0.263 Uiso 0.5 2 d RS T P . .
 H22B H -0.032820 0.093946 0.632379 0.263 Uiso 0.25 1 d R . . . .
 H22C H 0.032820 0.093946 0.632379 0.263 Uiso 0.25 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
 Th1 Th1 3.9138(4) 10_556 ?
 Th1 Th2 3.9222(3) 9_566 ?
 Th1 Th2 3.9222(3) . ?
 Th1 O1 2.373(3) 13_565 ?
 Th1 O1 2.373(3) 9_566 ?
 Th1 O2 2.369(3) . ?
 Th1 O2 2.370(3) 2_565 ?
 Th1 O4 2.444(3) . ?
 Th1 O4 2.444(3) 14 ?
 Th1 O5 2.444(5) . ?
 Th1 O7 2.699(6) . ?
 Th1 O8 2.451(5) . ?
 Th2 O1 2.365(5) . ?
 Th2 O1 2.365(5) 13_565 ?
 Th2 O2 2.371(5) . ?
 Th2 O2 2.371(5) 10_556 ?
 Th2 O3 2.472(3) 13_565 ?
 Th2 O3 2.472(3) . ?
 Th2 O3 2.472(3) 6_566 ?
 Th2 O3 2.472(3) 10_556 ?
 Th2 O6 2.679(10) . ?
 O3 C1 1.243(6) . ?
 O4 C1 1.252(6) . ?
 C1 C2 1.499(5) . ?
 C2 C3 1.363(9) . ?
 C2 C7 1.370(9) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.396(7) . ?
 C4 C5 1.376(10) . ?
 C4 C8 1.555(8) . ?
 C5 C5 1.513(10) 7 ?
 C5 C6 1.400(11) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.402(8) . ?
 C7 H7 0.9500 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 O5 C9 1.305(8) . ?
 C9 C10 1.487(12) . ?
 C10 C11 1.412(11) . ?
 C10 C11 1.412(11) 13_565 ?
 C10 C11 1.412(11) 2_565 ?
 C10 C11 1.412(11) 14 ?
 C11 H11 0.9600 . ?
 C11 C12 1.413(13) . ?
 C12 H12 0.9596 . ?
 C12 C13 1.406(12) . ?
 C12 C14 1.544(10) . ?
 C13 C13 1.500(10) 5 ?
 C14 H14A 0.9579 . ?
 C14 H14B 0.9616 . ?
 C14 H14C 0.9614 . ?
 O8 C15 1.271(6) . ?
 C15 C16 1.50(2) . ?
 C16 C17 1.397(9) 5_556 ?
 C16 C17 1.397(9) . ?
 C17 H17 0.9597 . ?
 C17 C18 1.409(10) . ?
 C18 H18 0.9600 . ?
 C18 C19 1.402(10) . ?
 C18 C22 1.553(10) . ?
 C19 C20 1.521(10) . ?
 C20 C21 1.410(7) 10_556 ?
 C20 C21 1.410(7) . ?
 C20 C21 1.410(7) 14 ?
 C20 C21 1.410(7) 5_556 ?
 C21 C21 1.406(10) 13 ?
 C21 H21 0.9599 . ?
 C22 H22A 0.9598 . ?
 C22 H22B 0.9600 . ?
 C22 H22C 0.9600 . ?

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
 Th1 Th1 Th2 60.070(4) 10_556 . ?
 Th1 Th1 Th2 60.070(4) 10_556 9_566 ?
 Th2 Th1 Th2 89.939(6) 9_566 . ?
 O1 Th1 Th1 34.44(12) 9_566 10_556 ?
 O1 Th1 Th1 34.44(12) 13_565 10_556 ?
 O1 Th1 Th2 34.05(12) 13_565 . ?
 O1 Th1 Th2 88.23(17) 13_565 9_566 ?
 O1 Th1 Th2 34.05(12) 9_566 9_566 ?
 O1 Th1 Th2 88.23(17) 9_566 . ?
 O1 Th1 O1 68.7(2) 13_565 9_566 ?
 O1 Th1 O4 140.26(13) 13_565 14 ?
 O1 Th1 O4 74.56(18) 13_565 . ?
 O1 Th1 O4 74.56(18) 9_566 14 ?
 O1 Th1 O4 140.26(13) 9_566 . ?
 O1 Th1 O5 140.44(12) 13_565 . ?
 O1 Th1 O5 140.44(11) 9_566 . ?
 O1 Th1 O7 127.9(2) 9_566 . ?
 O1 Th1 O7 127.9(2) 13_565 . ?
 O1 Th1 O8 76.40(19) 13_565 . ?
 O1 Th1 O8 76.40(19) 9_566 . ?
 O2 Th1 Th1 87.97(17) . 10_556 ?
 O2 Th1 Th1 87.97(17) 2_565 10_556 ?
 O2 Th1 Th2 87.65(16) . 9_566 ?
 O2 Th1 Th2 34.19(12) 2_565 9_566 ?
 O2 Th1 Th2 34.19(12) . . ?
 O2 Th1 Th2 87.65(16) 2_565 . ?
 O2 Th1 O1 68.08(18) . 13_565 ?
 O2 Th1 O1 104.7(3) 2_565 13_565 ?
 O2 Th1 O1 104.7(3) . 9_566 ?
 O2 Th1 O1 68.08(18) 2_565 9_566 ?
 O2 Th1 O2 67.6(2) . 2_565 ?
 O2 Th1 O4 138.15(13) 2_565 . ?
 O2 Th1 O4 138.15(13) . 14 ?
 O2 Th1 O4 74.02(17) . . ?
 O2 Th1 O4 74.02(17) 2_565 14 ?
 O2 Th1 O5 76.77(19) . . ?
 O2 Th1 O5 76.77(19) 2_565 . ?
 O2 Th1 O7 127.4(2) . . ?
 O2 Th1 O7 127.4(2) 2_565 . ?
 O2 Th1 O8 140.64(11) . . ?
 O2 Th1 O8 140.63(11) 2_565 . ?
 O4 Th1 Th1 107.03(9) 14 10_556 ?
 O4 Th1 Th1 107.03(9) . 10_556 ?
 O4 Th1 Th2 158.41(8) . 9_566 ?
 O4 Th1 Th2 68.50(8) . . ?
 O4 Th1 Th2 158.42(8) 14 . ?
 O4 Th1 Th2 68.50(8) 14 9_566 ?
 O4 Th1 O4 133.03(17) . 14 ?
 O4 Th1 O5 78.91(11) . . ?
 O4 Th1 O5 78.91(11) 14 . ?
 O4 Th1 O7 66.53(8) . . ?
 O4 Th1 O7 66.53(8) 14 . ?
 O4 Th1 O8 80.81(11) 14 . ?
 O4 Th1 O8 80.81(11) . . ?
 O5 Th1 Th1 161.57(14) . 10_556 ?
 O5 Th1 Th2 108.35(10) . . ?
 O5 Th1 Th2 108.35(10) . 9_566 ?
 O5 Th1 O7 62.9(3) . . ?
 O5 Th1 O8 127.51(19) . . ?
 O7 Th1 Th1 135.5(2) . 10_556 ?
 O7 Th1 Th2 135.027(5) . . ?
 O7 Th1 Th2 135.027(4) . 9_566 ?
 O8 Th1 Th1 70.93(12) . 10_556 ?
 O8 Th1 Th2 108.12(8) . . ?
 O8 Th1 Th2 108.12(8) . 9_566 ?
 O8 Th1 O7 64.6(2) . . ?
 Th1 Th2 Th1 90.059(6) 10_556 2_565 ?
 Th1 Th2 Th1 59.858(7) 2_565 9_566 ?
 Th1 Th2 Th1 60.209(6) 10_556 9_566 ?
 O1 Th2 Th1 34.18(9) . 2_565 ?
 O1 Th2 Th1 34.18(9) 13_565 10_556 ?
 O1 Th2 Th1 88.32(17) 13_565 2_565 ?
 O1 Th2 Th1 88.32(17) . 10_556 ?
 O1 Th2 Th1 88.32(17) 13_565 9_566 ?
 O1 Th2 Th1 34.18(9) . 9_566 ?
 O1 Th2 O1 105.4(4) 13_565 . ?
 O1 Th2 O2 68.19(13) . 10_556 ?
 O1 Th2 O2 68.19(13) 13_565 10_556 ?
 O1 Th2 O2 68.19(13) 13_565 . ?
 O1 Th2 O2 68.18(13) . . ?
 O1 Th2 O3 140.46(8) . 10_556 ?
 O1 Th2 O3 76.30(16) . 13_565 ?
 O1 Th2 O3 140.46(8) 13_565 6_566 ?
 O1 Th2 O3 76.30(16) . 6_566 ?
 O1 Th2 O3 76.29(16) 13_565 . ?
 O1 Th2 O3 140.46(8) . . ?
 O1 Th2 O3 76.30(16) 13_565 10_556 ?
 O1 Th2 O3 140.46(8) 13_565 13_565 ?
 O1 Th2 O6 127.30(19) 13_565 . ?
 O1 Th2 O6 127.30(19) . . ?
 O2 Th2 Th1 34.16(8) . 2_565 ?
 O2 Th2 Th1 34.16(8) 10_556 10_556 ?
 O2 Th2 Th1 87.75(15) 10_556 2_565 ?
 O2 Th2 Th1 87.75(15) . 10_556 ?
 O2 Th2 Th1 87.75(15) . 9_566 ?
 O2 Th2 Th1 34.16(8) 10_556 9_566 ?
 O2 Th2 O2 104.4(4) 10_556 . ?
 O2 Th2 O3 140.58(8) . 10_556 ?
 O2 Th2 O3 76.59(16) . 13_565 ?
 O2 Th2 O3 140.58(8) 10_556 13_565 ?
 O2 Th2 O3 76.59(16) 10_556 6_566 ?
 O2 Th2 O3 140.58(8) 10_556 . ?
 O2 Th2 O3 76.59(16) . . ?
 O2 Th2 O3 140.58(8) . 6_566 ?
 O2 Th2 O3 76.59(16) 10_556 10_556 ?
 O2 Th2 O6 127.82(18) . . ?
 O2 Th2 O6 127.82(18) 10_556 . ?
 O3 Th2 Th1 161.18(8) . 9_566 ?
 O3 Th2 Th1 71.12(8) 6_566 9_566 ?
 O3 Th2 Th1 161.18(8) 10_556 2_565 ?
 O3 Th2 Th1 108.11(7) . 10_556 ?
 O3 Th2 Th1 108.19(8) 6_566 10_556 ?
 O3 Th2 Th1 108.19(8) . 2_565 ?
 O3 Th2 Th1 108.11(7) 13_565 9_566 ?
 O3 Th2 Th1 161.18(8) 13_565 10_556 ?
 O3 Th2 Th1 108.11(7) 6_566 2_565 ?
 O3 Th2 Th1 71.12(8) 13_565 2_565 ?
 O3 Th2 Th1 108.19(8) 10_556 9_566 ?
 O3 Th2 Th1 71.12(8) 10_556 10_556 ?
 O3 Th2 O3 127.69(16) . 6_566 ?
 O3 Th2 O3 78.96(16) 6_566 13_565 ?
 O3 Th2 O3 78.64(15) 6_566 10_556 ?
 O3 Th2 O3 127.69(16) 13_565 10_556 ?
 O3 Th2 O3 78.64(15) . 13_565 ?
 O3 Th2 O3 78.96(16) . 10_556 ?
 O3 Th2 O6 63.85(8) 13_565 . ?
 O3 Th2 O6 63.85(8) . . ?
 O3 Th2 O6 63.85(8) 10_556 . ?
 O3 Th2 O6 63.85(8) 6_566 . ?
 O6 Th2 Th1 134.971(3) . 10_556 ?
 O6 Th2 Th1 134.971(3) . 9_566 ?
 O6 Th2 Th1 134.971(3) . 2_565 ?
 Th1 O1 Th1 111.1(2) 2_565 9_566 ?
 Th2 O1 Th1 111.77(18) . 9_566 ?
 Th2 O1 Th1 111.77(18) . 2_565 ?
 Th1 O2 Th1 112.3(2) 2_565 . ?
 Th1 O2 Th2 111.66(18) 2_565 . ?
 Th1 O2 Th2 111.66(18) . . ?
 C1 O3 Th2 134.1(3) . . ?
 C1 O4 Th1 139.8(3) . . ?
 O3 C1 O4 126.4(4) . . ?
 O3 C1 C2 118.0(5) . . ?
 O4 C1 C2 115.6(5) . . ?
 C3 C2 C1 120.7(5) . . ?
 C3 C2 C7 120.1(5) . . ?
 C7 C2 C1 119.2(5) . . ?
 C2 C3 H3 119.5 . . ?
 C2 C3 C4 121.0(6) . . ?
 C4 C3 H3 119.5 . . ?
 C3 C4 C8 117.0(8) . . ?
 C5 C4 C3 118.5(6) . . ?
 C5 C4 C8 124.5(7) . . ?
 C4 C5 C5 121.1(7) . 7 ?
 C4 C5 C6 121.8(5) . . ?
 C6 C5 C5 117.1(6) . 7 ?
 C5 C6 H6 121.3 . . ?
 C5 C6 C7 117.5(7) . . ?
 C7 C6 H6 121.3 . . ?
 C2 C7 C6 121.1(7) . . ?
 C2 C7 H7 119.5 . . ?
 C6 C7 H7 119.5 . . ?
 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 . . ?
 C9 O5 Th1 132.1(6) . . ?
 O5 C9 O5 132.6(11) . 2_565 ?
 O5 C9 C10 113.7(6) . . ?
 O5 C9 C10 113.7(6) 2_565 . ?
 C11 C10 C9 118.8(9) 14 . ?
 C11 C10 C9 118.8(9) 2_565 . ?
 C11 C10 C9 118.8(9) . . ?
 C11 C10 C9 118.8(9) 13_565 . ?
 C11 C10 C11 100.8(14) 14 2_565 ?
 C11 C10 C11 100.8(14) . 13_565 ?
 C11 C10 C11 122.4(18) . 2_565 ?
 C11 C10 C11 122.4(18) 14 13_565 ?
 C10 C11 H11 121.0 . . ?
 C10 C11 C12 118.3(16) . . ?
 C10 C11 C12 95.7(12) . 14 ?
 C11 C11 H11 115.0 14 . ?
 C11 C11 C12 89.9(5) 14 . ?
 C12 C11 H11 120.6 . . ?
 C12 C11 H11 131.4 14 . ?
 C11 C12 H12 130.9 14 . ?
 C11 C12 H12 120.0 . . ?
 C11 C12 C14 118.8(11) . . ?
 C12 C12 C11 90.1(5) 14 . ?
 C12 C12 H12 115.0 14 . ?
 C13 C12 C11 96.6(11) . 14 ?
 C13 C12 C11 119.8(15) . . ?
 C13 C12 H12 120.2 . . ?
 C13 C12 C14 121.4(11) . . ?
 C14 C12 C11 129.5(9) . 14 ?
 C12 C13 C12 121.3(15) 2_565 . ?
 C12 C13 C12 99.9(12) 13_565 . ?
 C12 C13 C12 121.3(15) 13_565 14 ?
 C12 C13 C12 99.9(12) 2_565 14 ?
 C12 C13 C13 119.3(8) 13_565 5 ?
 C12 C13 C13 119.3(8) . 5 ?
 C12 C13 C13 119.3(8) 14 5 ?
 C12 C13 C13 119.3(8) 2_565 5 ?
 C12 C14 H14A 113.2 . . ?
 C12 C14 H14B 106.6 . . ?
 C12 C14 H14C 108.6 . . ?
 H12 C14 H14A 111.3 . . ?
 H12 C14 H14B 106.3 . . ?
 H12 C14 H14C 110.8 . . ?
 C14 C14 C12 119.2(8) 10 . ?
 C14 C14 H12 117.3 10 . ?
 C14 C14 H14B 106.3 10 . ?
 C14 C14 H14C 106.3 10 . ?
 H14A C14 H14B 109.4 . . ?
 H14A C14 H14C 109.4 . . ?
 H14B C14 H14C 109.6 . . ?
 C15 O8 Th1 133.7(5) . . ?
 O8 C15 O8 130.8(10) . 10_556 ?
 O8 C15 C16 114.6(5) . . ?
 O8 C15 C16 114.6(5) 10_556 . ?
 C17 C16 C15 118.0(10) 5_556 . ?
 C17 C16 C15 118.0(10) . . ?
 C17 C16 C17 124(2) 5_556 . ?
 C16 C17 H17 121.6 . . ?
 C16 C17 C18 116(2) . . ?
 C18 C17 H17 122.0 . . ?
 C17 C18 H18 118.1 . . ?
 C17 C18 C22 117.9(12) . . ?
 C19 C18 C17 123(2) . . ?
 C19 C18 H18 118.6 . . ?
 C19 C18 C22 118.8(12) . . ?
 C18 C19 C18 117(2) . 5_556 ?
 C18 C19 C20 121.6(11) 5_556 . ?
 C18 C19 C20 121.6(11) . . ?
 C21 C20 C19 115.3(9) 10_556 . ?
 C21 C20 C19 115.3(9) 14 . ?
 C21 C20 C19 115.3(9) 5_556 . ?
 C21 C20 C19 115.3(9) . . ?
 C21 C20 C21 95.0(18) 10_556 5_556 ?
 C21 C20 C21 129.4(19) 14 10_556 ?
 C21 C20 C21 95.0(18) 14 . ?
 C21 C20 C21 129.4(19) 5_556 . ?
 C20 C21 C21 85.2(13) . 6_556 ?
 C20 C21 H21 122.4 . . ?
 C21 C21 C20 115.3(9) 13 . ?
 C21 C21 C21 89.997(3) 13 10_556 ?
 C21 C21 H21 122.3 13 . ?
 C21 C21 H21 136.5 6_556 . ?
 C21 C21 H21 119.5 10_556 . ?
 C18 C22 H22A 109.5 . . ?
 C18 C22 H22B 109.5 . . ?
 C18 C22 H22C 109.5 . . ?
 H18 C22 H22A 109.9 . . ?
 H18 C22 H22B 109.3 . . ?
 H18 C22 H22C 109.3 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?

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
 Th1 O4 C1 O3 -3.7(10) . . . . ?
 Th1 O4 C1 C2 177.4(4) . . . . ?
 Th1 O5 C9 O5 0.000(3) . . . 2_565 ?
 Th1 O5 C9 C10 180.000(2) . . . . ?
 Th1 O8 C15 O8 0.000(2) . . . 10_556 ?
 Th1 O8 C15 C16 180.000(2) . . . . ?
 Th2 O3 C1 O4 1.6(9) . . . . ?
 Th2 O3 C1 C2 -179.6(4) . . . . ?
 O3 C1 C2 C3 9.5(9) . . . . ?
 O3 C1 C2 C7 -170.6(6) . . . . ?
 O4 C1 C2 C3 -171.5(6) . . . . ?
 O4 C1 C2 C7 8.3(9) . . . . ?
 C1 C2 C3 C4 176.5(7) . . . . ?
 C1 C2 C7 C6 -176.6(8) . . . . ?
 C2 C3 C4 C5 1.4(13) . . . . ?
 C2 C3 C4 C8 -179.2(10) . . . . ?
 C3 C2 C7 C6 3.3(13) . . . . ?
 C3 C4 C5 C5 -176.0(8) . . . 7 ?
 C3 C4 C5 C6 0.7(14) . . . . ?
 C4 C5 C6 C7 -0.7(15) . . . . ?
 C5 C5 C6 C7 176.0(9) 7 . . . ?
 C5 C6 C7 C2 -1.3(15) . . . . ?
 C7 C2 C3 C4 -3.3(12) . . . . ?
 C8 C4 C5 C5 4.6(17) . . . 7 ?
 C8 C4 C5 C6 -178.7(12) . . . . ?
 O5 C9 C10 C11 -151.5(5) . . . 13_565 ?
 O5 C9 C10 C11 -28.5(5) . . . . ?
 O5 C9 C10 C11 151.5(5) 2_565 . . . ?
 O5 C9 C10 C11 28.5(5) . . . 14 ?
 O5 C9 C10 C11 151.5(5) . . . 2_565 ?
 O5 C9 C10 C11 28.5(5) 2_565 . . 13_565 ?
 O5 C9 C10 C11 -28.5(5) 2_565 . . 2_565 ?
 O5 C9 C10 C11 -151.5(5) 2_565 . . 14 ?
 C9 C10 C11 C11 104.6(5) . . . 14 ?
 C9 C10 C11 C12 -179.9(3) . . . . ?
 C9 C10 C11 C12 145.8(5) . . . 14 ?
 C10 C11 C12 C11 -61.6(5) . . . 14 ?
 C10 C11 C12 C12 -61.6(5) . . . 14 ?
 C10 C11 C12 C13 -0.2(5) . . . . ?
 C10 C11 C12 C14 -179.9(3) . . . . ?
 C11 C10 C11 C11 -75.4(5) 2_565 . . 14 ?
 C11 C10 C11 C11 -123.7(12) 13_565 . . 14 ?
 C11 C10 C11 C12 75.5(6) 14 . . . ?
 C11 C10 C11 C12 0.1(3) 2_565 . . . ?
 C11 C10 C11 C12 41.2(9) 14 . . 14 ?
 C11 C10 C11 C12 -48.3(10) 13_565 . . . ?
 C11 C10 C11 C12 -82.6(10) 13_565 . . 14 ?
 C11 C10 C11 C12 -34.2(5) 2_565 . . 14 ?
 C11 C11 C12 C12 0.007(1) 14 . . 14 ?
 C11 C11 C12 C13 61.4(6) 14 . . . ?
 C11 C11 C12 C14 -118.3(7) 14 . . . ?
 C11 C12 C13 C12 34.6(5) 14 . . 2_565 ?
 C11 C12 C13 C12 0.1(3) . . . 2_565 ?
 C11 C12 C13 C12 48.1(10) . . . 13_565 ?
 C11 C12 C13 C12 -74.9(6) . . . 14 ?
 C11 C12 C13 C12 -40.4(9) 14 . . 14 ?
 C11 C12 C13 C12 82.7(9) 14 . . 13_565 ?
 C11 C12 C13 C13 -145.4(5) 14 . . 5 ?
 C11 C12 C13 C13 -179.9(3) . . . 5 ?
 C11 C12 C14 C14 132.9(10) 14 . . 10 ?
 C11 C12 C14 C14 179.9(2) . . . 10 ?
 C12 C11 C12 C11 -0.007(2) 14 . . 14 ?
 C12 C11 C12 C13 61.4(6) 14 . . . ?
 C12 C11 C12 C14 -118.3(7) 14 . . . ?
 C12 C12 C13 C12 75.1(5) 14 . . 2_565 ?
 C12 C12 C13 C12 123.1(10) 14 . . 13_565 ?
 C12 C12 C13 C13 -104.9(5) 14 . . 5 ?
 C12 C12 C14 C14 75.2(5) 14 . . 10 ?
 C13 C12 C14 C14 0.2(5) . . . 10 ?
 C14 C12 C13 C12 104.7(6) . . . 14 ?
 C14 C12 C13 C12 179.8(5) . . . 2_565 ?
 C14 C12 C13 C12 -132.2(10) . . . 13_565 ?
 C14 C12 C13 C13 -0.2(5) . . . 5 ?
 O8 C15 C16 C17 180.000(3) . . . . ?
 O8 C15 C16 C17 0.000(2) . . . 5_556 ?
 O8 C15 C16 C17 180.000(2) 10_556 . . 5_556 ?
 O8 C15 C16 C17 0.000(4) 10_556 . . . ?
 C15 C16 C17 C18 180.000(2) . . . . ?
 C16 C17 C18 C19 0.000(3) . . . . ?
 C16 C17 C18 C22 180.000(2) . . . . ?
 C17 C16 C17 C18 0.000(5) 5_556 . . . ?
 C17 C18 C19 C18 0.000(3) . . . 5_556 ?
 C17 C18 C19 C20 180.000(2) . . . . ?
 C18 C19 C20 C21 125.4(10) 5_556 . . 10_556 ?
 C18 C19 C20 C21 -125.4(10) . . . . ?
 C18 C19 C20 C21 125.4(10) . . . 14 ?
 C18 C19 C20 C21 54.6(10) . . . 5_556 ?
 C18 C19 C20 C21 -54.6(10) 5_556 . . 14 ?
 C18 C19 C20 C21 -125.4(10) 5_556 . . 5_556 ?
 C18 C19 C20 C21 -54.6(10) . . . 10_556 ?
 C18 C19 C20 C21 54.6(10) 5_556 . . . ?
 C19 C20 C21 C21 180.000(3) . . . 13 ?
 C19 C20 C21 C21 106.9(8) . . . 10_556 ?
 C19 C20 C21 C21 143.7(3) . . . 6_556 ?
 C21 C20 C21 C21 -73.1(8) 5_556 . . 10_556 ?
 C21 C20 C21 C21 -132.1(15) 14 . . 10_556 ?
 C21 C20 C21 C21 73.1(8) 10_556 . . 13 ?
 C21 C20 C21 C21 -95.3(14) 14 . . 6_556 ?
 C21 C20 C21 C21 -58.9(12) 14 . . 13 ?
 C21 C20 C21 C21 0.000(4) 5_556 . . 13 ?
 C21 C20 C21 C21 36.8(7) 10_556 . . 6_556 ?
 C21 C20 C21 C21 -36.3(3) 5_556 . . 6_556 ?
 C22 C18 C19 C18 180.000(3) . . . 5_556 ?
 C22 C18 C19 C20 0.000(2) . . . . ?

_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 -0.010 0.189 -0.028 6981 1457 ' '

_platon_squeeze_void_probe_radius  1.20
_olex2_submission_special_instructions  'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT201_oae4118a_sq
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          8 Report
RESPONSE: Disordered and partially occupied atoms refined isotropically
;
_vrf_PLAT241_oae4118a_sq
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O2 Check 
RESPONSE: Reflects mild positional disorder, possibly O2- / OH- disorder, 
which could not be modeled successfully.
;
_vrf_PLAT242_oae4118a_sq
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Th1 Check 
RESPONSE: Th1 Ueq is normal but lower than its neighbors O1 and O2 because of
the mild positional disorder of O1 and O2, possibly O2- / OH-
disorder, which could not be modeled successfully.
;
_vrf_PLAT245_oae4118a_sq
;
PROBLEM: U(iso) H12       Smaller than U(eq) C14       by      0.051 Ang**2
RESPONSE: H12 is bonded to C12, not C14, and the two displacement parameters
are not linked.
;
