data_th2
_audit_creation_date              2017-09-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
loop_
  _publ_author_name
  _publ_author_email
  _publ_author_address
 'Marabello, D.' domenica.marabello@unito.it
;
University of Torino
Dipartimento di Chimica
via P. Giuria 7
Torino
10125
Italy
;

_publ_contact_author_address      'via P. Giuria 7, 10125 Torino'
_publ_contact_author_email        'domenica.marabello@unito.it'
_publ_contact_author_id_orcid     '0000-0002-9648-7735'
_publ_contact_author_name         'Domenica Marabello'
_publ_contact_author_phone        '+39 011 6707505'
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C24 H12 O8 Th'
_chemical_formula_sum             'C24 H12 O8 Th'
_chemical_formula_weight          660.38
_chemical_melting_point           ?
_chemical_oxdiff_formula          Th(C12H6O4)2
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Th' 'Th' -4.1491 12.3296
 '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            15
_space_group_name_H-M_alt         'C 1 2/c 1'
_space_group_name_Hall            '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                    17.7914(5)
_cell_length_b                    22.1948(6)
_cell_length_c                    12.5214(3)
_cell_angle_alpha                 90
_cell_angle_beta                  108.913(3)
_cell_angle_gamma                 90
_cell_volume                      4677.5(2)
_cell_formula_units_Z             8
_cell_measurement_reflns_used     6290
_cell_measurement_temperature     293(2)
_cell_measurement_theta_max       61.8390
_cell_measurement_theta_min       4.2990
_exptl_absorpt_coefficient_mu     20.968
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.518
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             'clear light yellow'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    light
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.876
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        prism
_exptl_crystal_F_000              2480
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.01
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0305
_diffrn_reflns_av_unetI/netI      0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_number             14439
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full         57.902
_diffrn_reflns_theta_max          57.902
_diffrn_reflns_theta_min          3.295
_diffrn_ambient_temperature       293(2)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  10.2890
_diffrn_detector_type             Ruby
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -59.00  18.00   1.00   10.00    --    0.00 -37.00  90.00   77
  2  ω    -20.00  74.00   1.00   10.00    --    0.00  37.00 -90.00   94
  3  ω   -102.00 -59.00   1.00   30.00    --  -72.00  80.00  15.38   43
  4  ω    -95.00 -70.00   1.00   30.00    --  -72.00  80.00 -97.22   25
  5  ω    -92.00 -51.00   1.00   30.00    --  -72.00  80.00  95.25   41
  6  ω    -84.00 -58.00   1.00   30.00    --  -72.00  80.00 126.40   26
  7  ω    -97.00 -64.00   1.00   30.00    --  -72.00  80.00 174.09   33
  8  ω   -103.00 -77.00   1.00   30.00    --  -72.00  77.00 -60.00   26
  9  ω      9.00  35.00   1.00   30.00    --   82.02 -65.00-172.83   26
 10  ω     64.00  98.00   1.00   30.00    --   82.02 -61.00 -60.00   34
 11  ω     55.00 111.00   1.00   30.00    --   82.02 -68.00 103.38   56
 12  ω     62.00 157.00   1.00   30.00    --   82.02  30.00 -90.00   95
 13  ω     49.00 106.00   1.00   30.00    --   82.02 -61.00   0.00   57
 14  ω     81.00 156.00   1.00   30.00    --   82.02  77.00 -60.00   75
 15  ω     57.00  83.00   1.00   30.00    --   82.02 -61.00  60.00   26
 16  ω    128.00 154.00   1.00   30.00    --   82.02  77.00-120.00   26
 17  ω     49.00  81.00   1.00   30.00    --   82.02  77.00-120.00   32
 18  ω     45.00 134.00   1.00   30.00    --   82.02 -15.00 -90.00   89
 19  ω     51.00 107.00   1.00   30.00    --   82.02  77.00 120.00   56
 20  ω     49.00 111.00   1.00   30.00    --   82.02 -61.00-120.00   62
 21  ω     65.00 102.00   1.00   30.00    --   82.02 -65.00-172.83   37
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0086565000
_diffrn_orient_matrix_UB_12       0.0658644000
_diffrn_orient_matrix_UB_13       -0.0332208000
_diffrn_orient_matrix_UB_21       0.0322119000
_diffrn_orient_matrix_UB_22       -0.0219017000
_diffrn_orient_matrix_UB_23       -0.0936056000
_diffrn_orient_matrix_UB_31       -0.0851894000
_diffrn_orient_matrix_UB_32       -0.0016022000
_diffrn_orient_matrix_UB_33       -0.0839646000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'fine-focus sealed X-ray tube'
_diffrn_source_type               'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 2216
_reflns_number_total              3230
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      58.86
_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        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          1.080
_refine_diff_density_min          -0.527
_refine_diff_density_rms          0.088
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.053
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      298
_refine_ls_number_reflns          3230
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0360
_refine_ls_R_factor_gt            0.0206
_refine_ls_restrained_S_all       1.053
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0237P)²+2.5825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0450
_refine_ls_wR_factor_ref          0.0513
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C6A(H6A), C8A(H8A), C9A(H9A), C3B(H3B), C5B(H5B),
 C6B(H6B), C3C(H3C), C5C(H5C), C6C(H6C), C11A(H11A)
;
_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
 Th1 Th 0.63612(2) 0.25040(2) 0.36452(2) 0.02368(8) Uani 1 1 d . . . . .
 O1A O 0.5686(2) 0.30935(18) 0.2114(3) 0.0360(10) Uani 1 1 d . . . . .
 O2A O 0.4544(2) 0.31704(17) 0.0707(3) 0.0363(10) Uani 1 1 d . . . . .
 O3A O 0.7987(2) 0.65343(18) 0.0816(3) 0.0360(11) Uani 1 1 d . . . . .
 O4A O 0.6991(2) 0.65307(17) -0.0818(3) 0.0306(10) Uani 1 1 d . . . . .
 O1B O 0.5338(2) 0.18908(17) 0.3803(3) 0.0384(10) Uani 1 1 d . . . . .
 O2B O 0.4030(2) 0.18418(18) 0.3014(3) 0.0419(10) Uani 1 1 d . . . . .
 O1C O 0.68685(19) 0.24840(19) 0.5671(3) 0.0322(8) Uani 1 1 d . . . . .
 O2C O 0.7695(2) 0.2413(2) 0.7404(3) 0.0425(11) Uani 1 1 d . . . . .
 C1A C 0.5247(3) 0.3332(3) 0.1219(5) 0.0298(14) Uani 1 1 d . . . . .
 C2A C 0.5593(3) 0.3838(3) 0.0741(5) 0.0376(15) Uani 1 1 d . . . . .
 C3A C 0.5199(4) 0.4087(3) -0.0328(5) 0.0493(18) Uani 1 1 d . . . . .
 H3A H 0.4730 0.3913 -0.0788 0.059 Uiso 1 1 calc R . . . .
 C4A C 0.5499(4) 0.4580(3) -0.0694(5) 0.0531(19) Uani 1 1 d . . . . .
 H4A H 0.5229 0.4738 -0.1402 0.064 Uiso 1 1 calc R . . . .
 C5A C 0.6207(3) 0.4856(3) -0.0029(5) 0.0413(16) Uani 1 1 d . . . . .
 C6A C 0.6492(4) 0.5403(3) -0.0330(5) 0.0436(16) Uani 1 1 d . . . . .
 H6A H 0.6222 0.5579 -0.1022 0.052 Uiso 1 1 calc R . . . .
 C7A C 0.7159(3) 0.5682(3) 0.0373(5) 0.0378(15) Uani 1 1 d . . . . .
 C8A C 0.7583(4) 0.5408(3) 0.1420(6) 0.061(2) Uani 1 1 d . . . . .
 H8A H 0.8039 0.5590 0.1896 0.073 Uiso 1 1 calc R . . . .
 C9A C 0.7324(4) 0.4876(4) 0.1732(7) 0.072(3) Uani 1 1 d . . . . .
 H9A H 0.7611 0.4696 0.2413 0.087 Uiso 1 1 calc R . . . .
 C12A C 0.7401(4) 0.6289(2) 0.0090(6) 0.0340(15) Uani 1 1 d . . . . .
 C1B C 0.4671(3) 0.1630(3) 0.3629(5) 0.0338(15) Uani 1 1 d . . . . .
 C2B C 0.4663(3) 0.1035(3) 0.4155(5) 0.0411(16) Uani 1 1 d . . . . .
 C3B C 0.5352(4) 0.0703(3) 0.4502(5) 0.0492(18) Uani 1 1 d . . . . .
 H3B H 0.5818 0.0866 0.4441 0.059 Uiso 1 1 calc R . . . .
 C4B C 0.5362(3) 0.0117(3) 0.4951(6) 0.0499(18) Uani 1 1 d . . . . .
 C5B C 0.6055(4) -0.0240(3) 0.5281(6) 0.060(2) Uani 1 1 d . . . . .
 H5B H 0.6520 -0.0096 0.5186 0.072 Uiso 1 1 calc R . . . .
 C6B C 0.3953(4) 0.0801(3) 0.4258(6) 0.057(2) Uani 1 1 d . . . . .
 H6B H 0.3489 0.1028 0.4014 0.068 Uiso 1 1 calc R . . . .
 C1C C 0.7000(3) 0.2425(3) 0.6727(5) 0.0343(14) Uani 1 1 d . . . . .
 C2C C 0.6324(3) 0.2394(3) 0.7184(5) 0.0412(17) Uani 1 1 d . . . . .
 C3C C 0.5561(3) 0.2388(3) 0.6487(5) 0.0486(19) Uani 1 1 d . . . . .
 H3C H 0.5458 0.2393 0.5710 0.058 Uiso 1 1 calc R . . . .
 C4C C 0.4921(3) 0.2374(3) 0.6913(5) 0.0461(18) Uani 1 1 d . . . . .
 C5C C 0.6489(4) 0.2385(4) 0.8365(6) 0.069(3) Uani 1 1 d . . . . .
 H5C H 0.7011 0.2385 0.8846 0.083 Uiso 1 1 calc R . . . .
 C6C C 0.5877(4) 0.2377(4) 0.8794(5) 0.077(3) Uani 1 1 d . . . . .
 H6C H 0.5989 0.2372 0.9573 0.093 Uiso 1 1 calc R . . . .
 C11A C 0.6294(4) 0.4090(3) 0.1380(6) 0.0490(18) Uani 1 1 d . . . . .
 H11A H 0.6565 0.3919 0.2077 0.059 Uiso 1 1 calc R . . . .
 C10A C 0.6621(4) 0.4596(3) 0.1026(6) 0.0482(17) Uani 1 1 d . . . . .


_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 O1A 2.310(4) . ?
 Th1 O2A 2.508(4) 2_655 ?
 Th1 O3A 2.434(4) 4_645 ?
 Th1 O4A 2.410(4) 6_566 ?
 Th1 O1B 2.333(4) . ?
 Th1 O2B 2.455(4) 2_655 ?
 Th1 O1C 2.401(3) . ?
 Th1 O1C 2.984(3) 7_656 ?
 Th1 O2C 2.451(4) 7_656 ?
 Th1 C1C 3.102(6) 7_656 ?
 O1A C1A 1.257(6) . ?
 O2A Th1 2.508(4) 2_655 ?
 O2A C1A 1.258(6) . ?
 O3A Th1 2.434(4) 4_655 ?
 O3A C12A 1.262(6) . ?
 O4A Th1 2.410(4) 6_565 ?
 O4A C12A 1.255(7) . ?
 O1B C1B 1.273(6) . ?
 O2B Th1 2.455(4) 2_655 ?
 O2B C1B 1.242(6) . ?
 O1C Th1 2.984(3) 7_656 ?
 O1C C1C 1.273(6) . ?
 O2C Th1 2.451(4) 7_656 ?
 O2C C1C 1.253(6) . ?
 C1A C2A 1.495(8) . ?
 C2A C3A 1.408(8) . ?
 C2A C11A 1.364(8) . ?
 C3A H3A 0.9300 . ?
 C3A C4A 1.360(8) . ?
 C4A H4A 0.9300 . ?
 C4A C5A 1.405(8) . ?
 C5A C6A 1.414(8) . ?
 C5A C10A 1.410(8) . ?
 C6A H6A 0.9300 . ?
 C6A C7A 1.373(8) . ?
 C7A C8A 1.420(8) . ?
 C7A C12A 1.493(8) . ?
 C8A H8A 0.9300 . ?
 C8A C9A 1.369(9) . ?
 C9A H9A 0.9300 . ?
 C9A C10A 1.419(8) . ?
 C1B C2B 1.479(8) . ?
 C2B C3B 1.374(8) . ?
 C2B C6B 1.409(8) . ?
 C3B H3B 0.9300 . ?
 C3B C4B 1.415(8) . ?
 C4B C4B 1.432(12) 5_656 ?
 C4B C5B 1.410(8) . ?
 C5B H5B 0.9300 . ?
 C5B C6B 1.374(9) 5_656 ?
 C6B C5B 1.374(9) 5_656 ?
 C6B H6B 0.9300 . ?
 C1C Th1 3.102(6) 7_656 ?
 C1C C2C 1.492(8) . ?
 C2C C3C 1.355(8) . ?
 C2C C5C 1.411(9) . ?
 C3C H3C 0.9300 . ?
 C3C C4C 1.405(8) . ?
 C4C C4C 1.404(11) 2_656 ?
 C4C C6C 1.409(8) 2_656 ?
 C5C H5C 0.9300 . ?
 C5C C6C 1.361(10) . ?
 C6C C4C 1.409(8) 2_656 ?
 C6C H6C 0.9300 . ?
 C11A H11A 0.9300 . ?
 C11A C10A 1.403(9) . ?

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
 O1A Th1 O2A 73.65(13) . 2_655 ?
 O1A Th1 O3A 143.48(14) . 4_645 ?
 O1A Th1 O4A 78.32(13) . 6_566 ?
 O1A Th1 O1B 100.97(13) . . ?
 O1A Th1 O2B 73.03(13) . 2_655 ?
 O1A Th1 O1C 143.44(14) . . ?
 O1A Th1 O1C 116.73(12) . 7_656 ?
 O1A Th1 O2C 77.00(13) . 7_656 ?
 O1A Th1 C1C 96.20(14) . 7_656 ?
 O2A Th1 O1C 129.10(11) 2_655 7_656 ?
 O2A Th1 C1C 138.79(14) 2_655 7_656 ?
 O3A Th1 O2A 136.91(13) 4_645 2_655 ?
 O3A Th1 O2B 71.59(13) 4_645 2_655 ?
 O3A Th1 O1C 64.18(12) 4_645 7_656 ?
 O3A Th1 O2C 82.38(14) 4_645 7_656 ?
 O3A Th1 C1C 72.53(14) 4_645 7_656 ?
 O4A Th1 O2A 71.00(12) 6_566 2_655 ?
 O4A Th1 O3A 124.89(11) 6_566 4_645 ?
 O4A Th1 O2B 138.33(14) 6_566 2_655 ?
 O4A Th1 O1C 63.91(11) 6_566 7_656 ?
 O4A Th1 O2C 75.26(13) 6_566 7_656 ?
 O4A Th1 C1C 67.82(14) 6_566 7_656 ?
 O1B Th1 O2A 73.48(13) . 2_655 ?
 O1B Th1 O3A 77.04(13) . 4_645 ?
 O1B Th1 O4A 143.13(13) . 6_566 ?
 O1B Th1 O2B 73.00(14) . 2_655 ?
 O1B Th1 O1C 139.58(12) . 7_656 ?
 O1B Th1 O1C 86.33(13) . . ?
 O1B Th1 O2C 141.12(14) . 7_656 ?
 O1B Th1 C1C 147.13(15) . 7_656 ?
 O2B Th1 O2A 126.27(12) 2_655 2_655 ?
 O2B Th1 O1C 103.39(12) 2_655 7_656 ?
 O2B Th1 C1C 85.73(14) 2_655 7_656 ?
 O1C Th1 O2A 74.34(12) . 2_655 ?
 O1C Th1 O3A 73.07(13) . 4_645 ?
 O1C Th1 O4A 74.95(13) . 6_566 ?
 O1C Th1 O2B 142.14(14) . 2_655 ?
 O1C Th1 O1C 72.35(12) . 7_656 ?
 O1C Th1 O2C 118.65(11) . 7_656 ?
 O1C Th1 C1C 96.31(13) . 7_656 ?
 O1C Th1 C1C 24.04(12) 7_656 7_656 ?
 O2C Th1 O2A 138.80(14) 7_656 2_655 ?
 O2C Th1 O2B 69.31(14) 7_656 2_655 ?
 O2C Th1 O1C 46.42(11) 7_656 7_656 ?
 O2C Th1 C1C 22.38(13) 7_656 7_656 ?
 C1A O1A Th1 169.9(4) . . ?
 C1A O2A Th1 129.7(4) . 2_655 ?
 C12A O3A Th1 142.1(4) . 4_655 ?
 C12A O4A Th1 135.5(4) . 6_565 ?
 C1B O1B Th1 163.7(4) . . ?
 C1B O2B Th1 134.6(4) . 2_655 ?
 Th1 O1C Th1 107.66(12) . 7_656 ?
 C1C O1C Th1 83.2(3) . 7_656 ?
 C1C O1C Th1 168.2(4) . . ?
 C1C O2C Th1 109.5(3) . 7_656 ?
 O1A C1A O2A 124.2(5) . . ?
 O1A C1A C2A 117.1(5) . . ?
 O2A C1A C2A 118.7(5) . . ?
 C3A C2A C1A 122.2(5) . . ?
 C11A C2A C1A 119.3(5) . . ?
 C11A C2A C3A 118.4(6) . . ?
 C2A C3A H3A 119.8 . . ?
 C4A C3A C2A 120.5(6) . . ?
 C4A C3A H3A 119.8 . . ?
 C3A C4A H4A 119.1 . . ?
 C3A C4A C5A 121.7(6) . . ?
 C5A C4A H4A 119.1 . . ?
 C4A C5A C6A 123.2(6) . . ?
 C4A C5A C10A 118.2(6) . . ?
 C10A C5A C6A 118.5(5) . . ?
 C5A C6A H6A 119.1 . . ?
 C7A C6A C5A 121.7(6) . . ?
 C7A C6A H6A 119.1 . . ?
 C6A C7A C8A 119.3(6) . . ?
 C6A C7A C12A 120.7(5) . . ?
 C8A C7A C12A 119.8(5) . . ?
 C7A C8A H8A 119.8 . . ?
 C9A C8A C7A 120.4(6) . . ?
 C9A C8A H8A 119.8 . . ?
 C8A C9A H9A 119.7 . . ?
 C8A C9A C10A 120.6(6) . . ?
 C10A C9A H9A 119.7 . . ?
 O3A C12A C7A 116.9(6) . . ?
 O4A C12A O3A 124.8(5) . . ?
 O4A C12A C7A 118.2(5) . . ?
 O1B C1B C2B 118.2(5) . . ?
 O2B C1B O1B 123.5(6) . . ?
 O2B C1B C2B 118.3(5) . . ?
 C3B C2B C1B 118.9(6) . . ?
 C3B C2B C6B 120.5(6) . . ?
 C6B C2B C1B 120.5(5) . . ?
 C2B C3B H3B 119.5 . . ?
 C2B C3B C4B 120.9(6) . . ?
 C4B C3B H3B 119.5 . . ?
 C3B C4B C4B 118.1(7) . 5_656 ?
 C5B C4B C3B 122.1(6) . . ?
 C5B C4B C4B 119.8(7) . 5_656 ?
 C4B C5B H5B 119.8 . . ?
 C6B C5B C4B 120.3(6) 5_656 . ?
 C6B C5B H5B 119.8 5_656 . ?
 C2B C6B H6B 119.9 . . ?
 C5B C6B C2B 120.2(6) 5_656 . ?
 C5B C6B H6B 119.9 5_656 . ?
 O1C C1C Th1 72.8(3) . 7_656 ?
 O1C C1C C2C 120.2(5) . . ?
 O2C C1C Th1 48.2(3) . 7_656 ?
 O2C C1C O1C 120.9(5) . . ?
 O2C C1C C2C 118.8(5) . . ?
 C2C C1C Th1 166.9(4) . 7_656 ?
 C3C C2C C1C 121.2(5) . . ?
 C3C C2C C5C 119.9(5) . . ?
 C5C C2C C1C 118.9(5) . . ?
 C2C C3C H3C 119.3 . . ?
 C2C C3C C4C 121.4(5) . . ?
 C4C C3C H3C 119.3 . . ?
 C3C C4C C6C 122.5(5) . 2_656 ?
 C4C C4C C3C 119.1(7) 2_656 . ?
 C4C C4C C6C 118.5(7) 2_656 2_656 ?
 C2C C5C H5C 120.2 . . ?
 C6C C5C C2C 119.5(6) . . ?
 C6C C5C H5C 120.2 . . ?
 C4C C6C H6C 119.2 2_656 . ?
 C5C C6C C4C 121.6(6) . 2_656 ?
 C5C C6C H6C 119.2 . . ?
 C2A C11A H11A 118.8 . . ?
 C2A C11A C10A 122.5(6) . . ?
 C10A C11A H11A 118.8 . . ?
 C5A C10A C9A 119.5(6) . . ?
 C11A C10A C5A 118.7(6) . . ?
 C11A C10A C9A 121.7(6) . . ?

_database_code_depnum_ccdc_archive ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.897
_oxdiff_exptl_absorpt_empirical_full_min 0.694
