# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ww_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1845665'
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-02-15 downloaded from the CCDC.
;
_audit_creation_date             2019-02-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H6 Eu O8'
_chemical_formula_sum            'C16 H6 Eu O8'
_chemical_formula_weight         478.17
_chemical_absolute_configuration ?
_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'
Eu Eu -0.1578 3.6682 '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'

_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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'

_cell_length_a                   13.8165(16)
_cell_length_b                   13.8165(16)
_cell_length_c                   22.984(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3799.7(10)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5021
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.597
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    2.502
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23781
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.099
_diffrn_reflns_theta_min         1.702
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_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'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4108
_reflns_number_total             5021
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_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    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      0.926
_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)+(0.0146P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0598
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99
 0.01
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C10(H10), C12(H12), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Eu1 Eu 0.66626(3) 0.69514(3) 0.08980(2) 0.01285(8) Uani 1 1 d . . . . .
O1 O 0.6037(4) 0.5210(3) 0.04823(18) 0.0246(13) Uani 1 1 d . U . . .
O2 O 0.6765(4) 0.5096(4) -0.0366(2) 0.0257(12) Uani 1 1 d . . . . .
O3 O 0.4202(5) 0.1857(4) 0.17416(18) 0.0270(11) Uani 1 1 d . . . . .
O4 O 0.4909(5) 0.0773(5) 0.1761(2) 0.0510(17) Uani 1 1 d . . . . .
O5 O 0.7317(4) -0.1207(4) 0.05338(19) 0.0275(13) Uani 1 1 d . . . . .
O6 O 0.7258(5) -0.1764(4) -0.03829(19) 0.0318(12) Uani 1 1 d . . . . .
O7 O 0.8786(5) 0.2778(5) -0.1726(2) 0.063(2) Uani 1 1 d . . . . .
O8 O 0.9672(5) 0.1843(5) -0.1661(2) 0.0334(14) Uani 1 1 d . . . . .
C1 C 0.6358(6) 0.4740(6) 0.0133(3) 0.0222(17) Uani 1 1 d . . . . .
C2 C 0.6257(6) 0.3629(6) 0.0328(3) 0.0204(16) Uani 1 1 d . . . . .
C3 C 0.5642(6) 0.3138(6) 0.0827(3) 0.0245(17) Uani 1 1 d . . . . .
H3 H 0.530738 0.347247 0.103234 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5537(7) 0.2138(6) 0.1010(3) 0.0297(19) Uani 1 1 d . . . . .
C5 C 0.4838(7) 0.1551(7) 0.1537(3) 0.0250(18) Uani 1 1 d . . . . .
C6 C 0.6041(6) 0.1667(6) 0.0704(3) 0.0286(17) Uani 1 1 d . . . . .
H6 H 0.597037 0.099915 0.083701 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6655(6) 0.2144(6) 0.0202(3) 0.0272(18) Uani 1 1 d . . . . .
C8 C 0.6758(6) 0.3163(6) 0.0015(3) 0.0249(18) Uani 1 1 d . . . . .
H8 H 0.716265 0.351367 -0.031878 0.030 Uiso 1 1 calc R . . . .
C9 C 0.7201(6) 0.1593(6) -0.0122(3) 0.0280(18) Uani 1 1 d . U . . .
C10 C 0.7138(7) 0.0606(6) 0.0085(3) 0.0277(18) Uani 1 1 d . . . . .
H10 H 0.679922 0.031875 0.044217 0.033 Uiso 1 1 calc R . . . .
C11 C 0.7562(6) 0.0055(6) -0.0224(3) 0.0222(17) Uani 1 1 d . . . . .
C12 C 0.8154(6) 0.0514(6) -0.0738(3) 0.0291(19) Uani 1 1 d . . . . .
H12 H 0.846752 0.015582 -0.094146 0.035 Uiso 1 1 calc R . . . .
C13 C 0.8270(6) 0.1520(6) -0.0940(3) 0.0265(18) Uani 1 1 d . U . . .
C14 C 0.7803(6) 0.2060(7) -0.0628(3) 0.0320(16) Uani 1 1 d . . . . .
H14 H 0.789781 0.273769 -0.076213 0.038 Uiso 1 1 calc R . . . .
C15 C 0.8958(7) 0.2070(7) -0.1477(3) 0.034(2) Uani 1 1 d . . . . .
C16 C 0.7365(6) -0.1053(6) 0.0003(3) 0.0240(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
Eu1 Eu1 4.1853(7) 4 ?
Eu1 O1 2.317(4) . ?
Eu1 O2 2.385(5) 4 ?
Eu1 O3 2.465(4) 5_665 ?
Eu1 O4 2.473(5) 5_665 ?
Eu1 O5 2.386(4) 1_565 ?
Eu1 O6 2.321(4) 4_655 ?
Eu1 O7 2.441(5) 2_655 ?
Eu1 O8 2.530(5) 2_655 ?
Eu1 C5 2.826(8) 5_665 ?
Eu1 C15 2.842(8) 2_655 ?
Eu1 C16 3.179(7) 1_565 ?
O1 C1 1.245(8) . ?
O2 C1 1.263(8) . ?
O3 C5 1.242(8) . ?
O4 C5 1.239(9) . ?
O5 C16 1.235(8) . ?
O6 C16 1.275(7) . ?
O7 C15 1.253(9) . ?
O8 C15 1.249(9) . ?
C1 C2 1.539(9) . ?
C2 C3 1.385(9) . ?
C2 C8 1.362(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(10) . ?
C4 C5 1.508(10) . ?
C4 C6 1.361(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(9) . ?
C7 C8 1.409(10) . ?
C7 C9 1.509(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(10) . ?
C9 C14 1.388(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(9) . ?
C11 C12 1.395(9) . ?
C11 C16 1.507(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(9) . ?
C13 C14 1.403(10) . ?
C13 C15 1.510(9) . ?
C14 H14 0.9300 . ?

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 Eu1 Eu1 59.88(11) . 4 ?
O1 Eu1 O2 80.19(17) . 4 ?
O1 Eu1 O3 132.35(18) . 5_665 ?
O1 Eu1 O4 82.49(18) . 5_665 ?
O1 Eu1 O5 135.12(15) . 1_565 ?
O1 Eu1 O6 78.94(18) . 4_655 ?
O1 Eu1 O7 76.95(18) . 2_655 ?
O1 Eu1 O8 125.38(17) . 2_655 ?
O1 Eu1 C5 108.0(2) . 5_665 ?
O1 Eu1 C15 101.7(2) . 2_655 ?
O1 Eu1 C16 115.31(17) . 1_565 ?
O2 Eu1 Eu1 66.97(11) 4 4 ?
O2 Eu1 O3 77.38(16) 4 5_665 ?
O2 Eu1 O4 77.42(19) 4 5_665 ?
O2 Eu1 O7 142.87(18) 4 2_655 ?
O2 Eu1 O8 153.08(17) 4 2_655 ?
O2 Eu1 C5 77.78(19) 4 5_665 ?
O2 Eu1 C15 159.0(2) 4 2_655 ?
O2 Eu1 C16 68.20(18) 4 1_565 ?
O3 Eu1 Eu1 139.80(10) 5_665 4 ?
O3 Eu1 O4 51.87(18) 5_665 5_665 ?
O3 Eu1 O8 78.23(17) 5_665 2_655 ?
O3 Eu1 C5 26.03(19) 5_665 5_665 ?
O3 Eu1 C15 86.48(19) 5_665 2_655 ?
O3 Eu1 C16 94.29(17) 5_665 1_565 ?
O4 Eu1 Eu1 131.08(15) 5_665 4 ?
O4 Eu1 O8 96.2(2) 5_665 2_655 ?
O4 Eu1 C5 25.97(19) 5_665 5_665 ?
O4 Eu1 C15 82.1(2) 5_665 2_655 ?
O4 Eu1 C16 136.69(19) 5_665 1_565 ?
O5 Eu1 Eu1 75.66(10) 1_565 4 ?
O5 Eu1 O2 76.98(18) 1_565 4 ?
O5 Eu1 O3 78.83(16) 1_565 5_665 ?
O5 Eu1 O4 128.14(18) 1_565 5_665 ?
O5 Eu1 O7 138.69(17) 1_565 2_655 ?
O5 Eu1 O8 87.27(16) 1_565 2_655 ?
O5 Eu1 C5 104.20(19) 1_565 5_665 ?
O5 Eu1 C15 113.2(2) 1_565 2_655 ?
O5 Eu1 C16 19.81(16) 1_565 1_565 ?
O6 Eu1 Eu1 52.35(11) 4_655 4 ?
O6 Eu1 O2 118.36(15) 4_655 4 ?
O6 Eu1 O3 148.5(2) 4_655 5_665 ?
O6 Eu1 O4 152.7(2) 4_655 5_665 ?
O6 Eu1 O5 78.8(2) 4_655 1_565 ?
O6 Eu1 O7 85.4(2) 4_655 2_655 ?
O6 Eu1 O8 78.80(17) 4_655 2_655 ?
O6 Eu1 C5 163.67(19) 4_655 5_665 ?
O6 Eu1 C15 82.3(2) 4_655 2_655 ?
O6 Eu1 C16 70.10(19) 4_655 1_565 ?
O7 Eu1 Eu1 122.47(16) 2_655 4 ?
O7 Eu1 O3 97.12(19) 2_655 5_665 ?
O7 Eu1 O4 70.9(2) 2_655 5_665 ?
O7 Eu1 O8 52.08(17) 2_655 2_655 ?
O7 Eu1 C5 82.0(2) 2_655 5_665 ?
O7 Eu1 C15 26.1(2) 2_655 2_655 ?
O7 Eu1 C16 148.69(19) 2_655 1_565 ?
O8 Eu1 Eu1 130.23(13) 2_655 4 ?
O8 Eu1 C5 85.3(2) 2_655 5_665 ?
O8 Eu1 C15 26.1(2) 2_655 2_655 ?
O8 Eu1 C16 102.58(18) 2_655 1_565 ?
C5 Eu1 Eu1 143.96(16) 5_665 4 ?
C5 Eu1 C15 81.8(2) 5_665 2_655 ?
C5 Eu1 C16 117.5(2) 5_665 1_565 ?
C15 Eu1 Eu1 132.19(17) 2_655 4 ?
C15 Eu1 C16 127.1(2) 2_655 1_565 ?
C16 Eu1 Eu1 56.07(13) 1_565 4 ?
C1 O1 Eu1 139.6(4) . . ?
C1 O2 Eu1 130.0(5) . 4 ?
C5 O3 Eu1 93.4(5) . 5_655 ?
C5 O4 Eu1 93.1(5) . 5_655 ?
C16 O5 Eu1 119.3(4) . 1_545 ?
C16 O6 Eu1 166.5(4) . 4_545 ?
C15 O7 Eu1 95.1(5) . 3_664 ?
C15 O8 Eu1 91.0(5) . 3_664 ?
O1 C1 O2 126.1(6) . . ?
O1 C1 C2 116.9(6) . . ?
O2 C1 C2 117.0(6) . . ?
C3 C2 C1 117.2(6) . . ?
C8 C2 C1 120.2(6) . . ?
C8 C2 C3 122.6(7) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.3(7) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 120.1(7) . . ?
C6 C4 C3 119.8(7) . . ?
C6 C4 C5 120.1(7) . . ?
O3 C5 Eu1 60.5(4) . 5_655 ?
O3 C5 C4 119.5(7) . . ?
O4 C5 Eu1 60.9(4) . 5_655 ?
O4 C5 O3 121.0(7) . . ?
O4 C5 C4 119.5(7) . . ?
C4 C5 Eu1 173.5(5) . 5_655 ?
C4 C6 H6 118.7 . . ?
C4 C6 C7 122.7(7) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C8 117.4(7) . . ?
C6 C7 C9 120.8(6) . . ?
C8 C7 C9 121.8(6) . . ?
C2 C8 C7 119.2(6) . . ?
C2 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C7 121.3(6) . . ?
C14 C9 C7 120.9(7) . . ?
C14 C9 C10 117.8(7) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(6) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 C16 118.3(6) . . ?
C12 C11 C16 121.4(6) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(7) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 C15 120.2(7) . . ?
C14 C13 C15 119.4(7) . . ?
C9 C14 C13 120.6(8) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
O7 C15 Eu1 58.8(4) . 3_664 ?
O7 C15 C13 116.7(7) . . ?
O8 C15 Eu1 62.9(4) . 3_664 ?
O8 C15 O7 121.5(7) . . ?
O8 C15 C13 121.8(7) . . ?
C13 C15 Eu1 173.5(6) . 3_664 ?
O5 C16 Eu1 40.9(3) . 1_545 ?
O5 C16 O6 125.3(6) . . ?
O5 C16 C11 118.9(6) . . ?
O6 C16 Eu1 85.1(4) . 1_545 ?
O6 C16 C11 115.7(6) . . ?
C11 C16 Eu1 157.9(5) . 1_545 ?

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
Eu1 O1 C1 O2 -49.4(11) . . . . ?
Eu1 O1 C1 C2 130.1(6) . . . . ?
Eu1 O2 C1 O1 -6.4(11) 4 . . . ?
Eu1 O2 C1 C2 174.1(4) 4 . . . ?
Eu1 O3 C5 O4 -7.6(8) 5_655 . . . ?
Eu1 O3 C5 C4 172.5(6) 5_655 . . . ?
Eu1 O4 C5 O3 7.6(8) 5_655 . . . ?
Eu1 O4 C5 C4 -172.5(6) 5_655 . . . ?
Eu1 O5 C16 O6 -11.6(11) 1_545 . . . ?
Eu1 O5 C16 C11 168.3(5) 1_545 . . . ?
Eu1 O6 C16 Eu1 0(2) 4_545 . . 1_545 ?
Eu1 O6 C16 O5 8(3) 4_545 . . . ?
Eu1 O6 C16 C11 -172(2) 4_545 . . . ?
Eu1 O7 C15 O8 -4.5(10) 3_664 . . . ?
Eu1 O7 C15 C13 174.6(6) 3_664 . . . ?
Eu1 O8 C15 O7 4.3(9) 3_664 . . . ?
Eu1 O8 C15 C13 -174.8(7) 3_664 . . . ?
O1 C1 C2 C3 11.3(10) . . . . ?
O1 C1 C2 C8 -169.0(6) . . . . ?
O2 C1 C2 C3 -169.2(7) . . . . ?
O2 C1 C2 C8 10.6(10) . . . . ?
C1 C2 C3 C4 179.8(7) . . . . ?
C1 C2 C8 C7 180.0(7) . . . . ?
C2 C3 C4 C5 -177.7(7) . . . . ?
C2 C3 C4 C6 0.5(12) . . . . ?
C3 C2 C8 C7 -0.3(11) . . . . ?
C3 C4 C5 O3 12.9(11) . . . . ?
C3 C4 C5 O4 -167.0(8) . . . . ?
C3 C4 C6 C7 -0.9(12) . . . . ?
C4 C6 C7 C8 0.7(11) . . . . ?
C4 C6 C7 C9 179.8(7) . . . . ?
C5 C4 C6 C7 177.3(7) . . . . ?
C6 C4 C5 O3 -165.2(7) . . . . ?
C6 C4 C5 O4 14.9(12) . . . . ?
C6 C7 C8 C2 -0.1(11) . . . . ?
C6 C7 C9 C10 -2.3(11) . . . . ?
C6 C7 C9 C14 179.1(7) . . . . ?
C7 C9 C10 C11 175.4(7) . . . . ?
C7 C9 C14 C13 -177.4(7) . . . . ?
C8 C2 C3 C4 0.1(11) . . . . ?
C8 C7 C9 C10 176.8(8) . . . . ?
C8 C7 C9 C14 -1.8(11) . . . . ?
C9 C7 C8 C2 -179.3(6) . . . . ?
C9 C10 C11 C12 5.3(12) . . . . ?
C9 C10 C11 C16 -174.4(7) . . . . ?
C10 C9 C14 C13 4.0(11) . . . . ?
C10 C11 C12 C13 -2.4(11) . . . . ?
C10 C11 C16 Eu1 -11.9(17) . . . 1_545 ?
C10 C11 C16 O5 -32.7(11) . . . . ?
C10 C11 C16 O6 147.2(7) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C11 C12 C13 C15 176.8(7) . . . . ?
C12 C11 C16 Eu1 168.3(10) . . . 1_545 ?
C12 C11 C16 O5 147.6(7) . . . . ?
C12 C11 C16 O6 -32.5(10) . . . . ?
C12 C13 C14 C9 -1.4(11) . . . . ?
C12 C13 C15 O7 161.0(8) . . . . ?
C12 C13 C15 O8 -19.9(12) . . . . ?
C14 C9 C10 C11 -6.0(12) . . . . ?
C14 C13 C15 O7 -22.7(11) . . . . ?
C14 C13 C15 O8 156.4(8) . . . . ?
C15 C13 C14 C9 -177.7(7) . . . . ?
C16 C11 C12 C13 177.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99
2 0.01

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ww_sq
_database_code_depnum_ccdc_archive 'CCDC 1897188'
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-02-15 downloaded from the CCDC.
;
_audit_creation_date             2019-02-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H6 O8 Tb'
_chemical_formula_sum            'C16 H6 O8 Tb'
_chemical_formula_weight         485.13
_chemical_absolute_configuration ?
_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'
Tb Tb -0.1723 4.1537 '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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'

_cell_length_a                   13.825(5)
_cell_length_b                   13.825(5)
_cell_length_c                   22.984(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3804(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    2.815
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26250
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.112
_diffrn_reflns_theta_min         1.701
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4424
_reflns_number_total             5626
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_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    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.027(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5626
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      0.972
_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)+(0.0227P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0593
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.973(19)
 0.027(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Tb1 Tb -0.30509(3) 0.66650(3) -0.58970(2) 0.01161(7) Uani 1 1 d . . . . .
O1 O -0.2755(5) 0.8236(4) -0.5373(2) 0.0243(12) Uani 1 1 d . . . . .
O2 O -0.2664(4) 0.8807(4) -0.4459(2) 0.0211(12) Uani 1 1 d . . . . .
O3 O -0.0328(5) 1.1837(5) -0.6657(2) 0.0274(14) Uani 1 1 d . . . . .
O4 O -0.1240(5) 1.2751(5) -0.6735(2) 0.0499(19) Uani 1 1 d . U . . .
O5 O -0.5815(5) 1.1852(3) -0.32633(19) 0.0225(11) Uani 1 1 d . . . . .
O6 O -0.5109(5) 1.0767(5) -0.3247(2) 0.0429(16) Uani 1 1 d . U . . .
O7 O -0.3233(4) 1.5094(4) -0.5369(2) 0.0214(13) Uani 1 1 d . . . . .
O8 O -0.3965(4) 1.5219(4) -0.45240(19) 0.0202(13) Uani 1 1 d . . . . .
C1 C -0.2626(6) 0.8957(5) -0.4992(3) 0.0131(15) Uani 1 1 d . . . . .
C2 C -0.2441(6) 1.0053(6) -0.5216(3) 0.0171(17) Uani 1 1 d . . . . .
C3 C -0.2862(7) 1.0603(6) -0.4904(3) 0.0185(17) Uani 1 1 d . U . . .
H3 H -0.318697 1.032642 -0.454281 0.022 Uiso 1 1 calc R . . . .
C4 C -0.1847(6) 1.0513(6) -0.5733(3) 0.0207(18) Uani 1 1 d . . . . .
H4 H -0.153477 1.015474 -0.593670 0.025 Uiso 1 1 calc R . . . .
C5 C -0.1730(6) 1.1514(6) -0.5936(3) 0.0180(17) Uani 1 1 d . . . . .
C6 C -0.1053(7) 1.2056(7) -0.6486(3) 0.024(2) Uani 1 1 d . . . . .
C7 C -0.2196(6) 1.2038(7) -0.5634(3) 0.0248(16) Uani 1 1 d . . . . .
H7 H -0.209966 1.271123 -0.577425 0.030 Uiso 1 1 calc R . . . .
C8 C -0.2809(6) 1.1594(5) -0.5122(3) 0.0185(17) Uani 1 1 d . U . . .
C9 C -0.3348(7) 1.2144(6) -0.4795(3) 0.0228(18) Uani 1 1 d . . . . .
C10 C -0.3960(6) 1.1656(6) -0.4302(3) 0.0231(17) Uani 1 1 d . U . . .
H10 H -0.402334 1.098966 -0.417125 0.028 Uiso 1 1 calc R . . . .
C11 C -0.4484(7) 1.2118(6) -0.3994(3) 0.0228(19) Uani 1 1 d . . . . .
C12 C -0.5173(7) 1.1544(7) -0.3472(3) 0.0215(19) Uani 1 1 d . . . . .
C13 C -0.4357(6) 1.3132(6) -0.4182(3) 0.0210(18) Uani 1 1 d . . . . .
H13 H -0.467963 1.347228 -0.397111 0.025 Uiso 1 1 calc R . . . .
C14 C -0.3754(6) 1.3633(6) -0.4679(3) 0.0157(16) Uani 1 1 d . . . . .
C15 C -0.3638(6) 1.4743(6) -0.4875(3) 0.0149(16) Uani 1 1 d . . . . .
C16 C -0.3249(6) 1.3153(6) -0.4988(3) 0.0173(18) Uani 1 1 d . . . . .
H16 H -0.284474 1.349542 -0.532314 0.021 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
Tb1 O1 2.333(4) . ?
Tb1 O2 2.397(4) 4_464 ?
Tb1 O3 2.542(5) 6_673 ?
Tb1 O4 2.448(5) 6_673 ?
Tb1 O5 2.473(4) 3_354 ?
Tb1 O6 2.471(5) 3_354 ?
Tb1 O7 2.389(5) 1_545 ?
Tb1 O8 2.310(4) 4_364 ?
Tb1 C6 2.837(7) 6_673 ?
Tb1 C12 2.838(8) 3_354 ?
O1 C1 1.271(7) . ?
O2 C1 1.239(8) . ?
O3 C6 1.246(9) . ?
O4 C6 1.251(9) . ?
O5 C12 1.256(9) . ?
O6 C12 1.235(9) . ?
O7 C15 1.251(8) . ?
O8 C15 1.259(8) . ?
C1 C2 1.496(9) . ?
C2 C3 1.370(9) . ?
C2 C4 1.402(9) . ?
C3 C8 1.426(9) . ?
C4 C5 1.391(9) . ?
C5 C6 1.528(9) . ?
C5 C7 1.373(10) . ?
C7 C8 1.400(9) . ?
C8 C9 1.504(8) . ?
C9 C10 1.374(9) . ?
C9 C16 1.404(10) . ?
C10 C11 1.377(10) . ?
C11 C12 1.490(10) . ?
C11 C13 1.391(10) . ?
C13 C14 1.380(9) . ?
C14 C15 1.528(9) . ?
C14 C16 1.378(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
O1 Tb1 O2 78.94(19) . 4_464 ?
O1 Tb1 O3 79.43(17) . 6_673 ?
O1 Tb1 O4 84.7(2) . 6_673 ?
O1 Tb1 O5 148.5(2) . 3_354 ?
O1 Tb1 O6 152.6(2) . 3_354 ?
O1 Tb1 O7 118.26(16) . 1_545 ?
O1 Tb1 C6 82.2(2) . 6_673 ?
O1 Tb1 C12 163.63(19) . 3_354 ?
O2 Tb1 O3 86.51(17) 4_464 6_673 ?
O2 Tb1 O4 137.75(17) 4_464 6_673 ?
O2 Tb1 O5 78.42(17) 4_464 3_354 ?
O2 Tb1 O6 127.95(18) 4_464 3_354 ?
O2 Tb1 C6 112.4(2) 4_464 6_673 ?
O2 Tb1 C12 104.0(2) 4_464 3_354 ?
O3 Tb1 C6 26.1(2) 6_673 6_673 ?
O3 Tb1 C12 84.6(2) 6_673 3_354 ?
O4 Tb1 O3 52.09(18) 6_673 6_673 ?
O4 Tb1 O5 97.67(19) 6_673 3_354 ?
O4 Tb1 O6 71.43(19) 6_673 3_354 ?
O4 Tb1 C6 26.1(2) 6_673 6_673 ?
O4 Tb1 C12 82.5(2) 6_673 3_354 ?
O5 Tb1 O3 77.57(17) 3_354 6_673 ?
O5 Tb1 C6 86.5(2) 3_354 6_673 ?
O5 Tb1 C12 26.2(2) 3_354 3_354 ?
O6 Tb1 O3 95.5(2) 3_354 6_673 ?
O6 Tb1 O5 51.82(19) 3_354 3_354 ?
O6 Tb1 C6 82.0(2) 3_354 6_673 ?
O6 Tb1 C12 25.7(2) 3_354 3_354 ?
O7 Tb1 O2 77.51(18) 1_545 4_464 ?
O7 Tb1 O3 152.59(18) 1_545 6_673 ?
O7 Tb1 O4 143.40(19) 1_545 6_673 ?
O7 Tb1 O5 77.49(17) 1_545 3_354 ?
O7 Tb1 O6 77.72(19) 1_545 3_354 ?
O7 Tb1 C6 159.2(2) 1_545 6_673 ?
O7 Tb1 C12 77.9(2) 1_545 3_354 ?
O8 Tb1 O1 78.53(18) 4_364 . ?
O8 Tb1 O2 135.26(15) 4_364 4_464 ?
O8 Tb1 O3 126.05(17) 4_364 6_673 ?
O8 Tb1 O4 77.28(18) 4_364 6_673 ?
O8 Tb1 O5 132.78(18) 4_364 3_354 ?
O8 Tb1 O6 83.13(18) 4_364 3_354 ?
O8 Tb1 O7 79.97(17) 4_364 1_545 ?
O8 Tb1 C6 102.2(2) 4_364 6_673 ?
O8 Tb1 C12 108.4(2) 4_364 3_354 ?
C6 Tb1 C12 81.8(2) 6_673 3_354 ?
C1 O1 Tb1 167.5(5) . . ?
C1 O2 Tb1 118.6(4) . 4_464 ?
C6 O3 Tb1 90.3(5) . 6_673 ?
C6 O4 Tb1 94.6(5) . 6_673 ?
C12 O5 Tb1 93.3(5) . 2_575 ?
C12 O6 Tb1 94.0(5) . 2_575 ?
C15 O7 Tb1 129.6(5) . 1_565 ?
C15 O8 Tb1 139.6(4) . 4_474 ?
O1 C1 C2 116.3(6) . . ?
O2 C1 O1 124.9(6) . . ?
O2 C1 C2 118.8(6) . . ?
C3 C2 C1 118.5(6) . . ?
C3 C2 C4 120.5(6) . . ?
C4 C2 C1 121.0(6) . . ?
C2 C3 C8 121.1(6) . . ?
C5 C4 C2 119.0(7) . . ?
C4 C5 C6 120.2(6) . . ?
C7 C5 C4 120.2(6) . . ?
C7 C5 C6 119.6(7) . . ?
O3 C6 Tb1 63.6(4) . 6_673 ?
O3 C6 O4 122.8(8) . . ?
O3 C6 C5 120.8(7) . . ?
O4 C6 Tb1 59.3(4) . 6_673 ?
O4 C6 C5 116.3(7) . . ?
C5 C6 Tb1 172.4(6) . 6_673 ?
C5 C7 C8 122.3(7) . . ?
C3 C8 C9 120.6(6) . . ?
C7 C8 C3 116.4(7) . . ?
C7 C8 C9 122.9(6) . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 C16 118.6(7) . . ?
C16 C9 C8 121.2(6) . . ?
C9 C10 C11 122.3(7) . . ?
C10 C11 C12 120.8(7) . . ?
C10 C11 C13 118.5(7) . . ?
C13 C11 C12 120.7(7) . . ?
O5 C12 Tb1 60.5(4) . 2_575 ?
O5 C12 C11 120.0(7) . . ?
O6 C12 Tb1 60.3(4) . 2_575 ?
O6 C12 O5 120.4(7) . . ?
O6 C12 C11 119.7(7) . . ?
C11 C12 Tb1 173.8(6) . 2_575 ?
C14 C13 C11 120.2(7) . . ?
C13 C14 C15 118.9(6) . . ?
C16 C14 C13 120.6(7) . . ?
C16 C14 C15 120.5(6) . . ?
O7 C15 O8 125.9(6) . . ?
O7 C15 C14 117.3(6) . . ?
O8 C15 C14 116.8(6) . . ?
C14 C16 C9 119.7(6) . . ?

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
Tb1 O1 C1 O2 1(3) . . . . ?
Tb1 O1 C1 C2 -177(2) . . . . ?
Tb1 O2 C1 O1 -11.1(10) 4_464 . . . ?
Tb1 O2 C1 C2 167.3(5) 4_464 . . . ?
Tb1 O3 C6 O4 4.1(9) 6_673 . . . ?
Tb1 O3 C6 C5 -173.0(7) 6_673 . . . ?
Tb1 O4 C6 O3 -4.3(10) 6_673 . . . ?
Tb1 O4 C6 C5 172.9(6) 6_673 . . . ?
Tb1 O5 C12 O6 -7.2(8) 2_575 . . . ?
Tb1 O5 C12 C11 172.9(7) 2_575 . . . ?
Tb1 O6 C12 O5 7.3(8) 2_575 . . . ?
Tb1 O6 C12 C11 -172.9(6) 2_575 . . . ?
Tb1 O7 C15 O8 -6.3(11) 1_565 . . . ?
Tb1 O7 C15 C14 173.4(4) 1_565 . . . ?
Tb1 O8 C15 O7 -50.7(11) 4_474 . . . ?
Tb1 O8 C15 C14 129.6(6) 4_474 . . . ?
O1 C1 C2 C3 146.1(7) . . . . ?
O1 C1 C2 C4 -34.2(10) . . . . ?
O2 C1 C2 C3 -32.5(11) . . . . ?
O2 C1 C2 C4 147.2(7) . . . . ?
C1 C2 C3 C8 -173.8(7) . . . . ?
C1 C2 C4 C5 177.7(7) . . . . ?
C2 C3 C8 C7 -7.2(12) . . . . ?
C2 C3 C8 C9 175.5(7) . . . . ?
C2 C4 C5 C6 177.9(7) . . . . ?
C2 C4 C5 C7 -0.2(11) . . . . ?
C3 C2 C4 C5 -2.6(11) . . . . ?
C3 C8 C9 C10 -4.3(11) . . . . ?
C3 C8 C9 C16 176.4(8) . . . . ?
C4 C2 C3 C8 6.5(12) . . . . ?
C4 C5 C6 O3 -22.6(12) . . . . ?
C4 C5 C6 O4 160.1(8) . . . . ?
C4 C5 C7 C8 -0.8(12) . . . . ?
C5 C7 C8 C3 4.4(11) . . . . ?
C5 C7 C8 C9 -178.4(7) . . . . ?
C6 C5 C7 C8 -179.0(7) . . . . ?
C7 C5 C6 O3 155.6(8) . . . . ?
C7 C5 C6 O4 -21.7(11) . . . . ?
C7 C8 C9 C10 178.6(8) . . . . ?
C7 C8 C9 C16 -0.7(11) . . . . ?
C8 C9 C10 C11 -178.9(7) . . . . ?
C8 C9 C16 C14 179.9(7) . . . . ?
C9 C10 C11 C12 177.8(7) . . . . ?
C9 C10 C11 C13 -1.9(12) . . . . ?
C10 C9 C16 C14 0.6(12) . . . . ?
C10 C11 C12 O5 -166.2(7) . . . . ?
C10 C11 C12 O6 13.9(12) . . . . ?
C10 C11 C13 C14 2.5(12) . . . . ?
C11 C13 C14 C15 179.6(7) . . . . ?
C11 C13 C14 C16 -1.5(12) . . . . ?
C12 C11 C13 C14 -177.3(7) . . . . ?
C13 C11 C12 O5 13.6(12) . . . . ?
C13 C11 C12 O6 -166.3(8) . . . . ?
C13 C14 C15 O7 -169.7(7) . . . . ?
C13 C14 C15 O8 10.0(10) . . . . ?
C13 C14 C16 C9 0.0(11) . . . . ?
C15 C14 C16 C9 178.8(7) . . . . ?
C16 C9 C10 C11 0.4(12) . . . . ?
C16 C14 C15 O7 11.4(11) . . . . ?
C16 C14 C15 O8 -168.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.973(19)
2 0.027(19)

