# 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_shi_3136_sime
_database_code_depnum_ccdc_archive 'CCDC 1890684'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry of the Romanian Academy
Romania
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;
_audit_creation_date             2017-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H32 Ba O28 Tb2, 2(H2 O)'
_chemical_formula_sum            'C40 H36 Ba O30 Tb2'
_chemical_formula_weight         1451.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 O8 Tb1 Ba1'
_chemical_oxdiff_usercomment     Tb2_Ba
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'
Ba Ba -0.3244 2.2819 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.2953(5)
_cell_length_b                   22.4294(7)
_cell_length_c                   10.5545(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.025(5)
_cell_angle_gamma                90.00
_cell_volume                     2402.81(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      28.7300
_cell_measurement_theta_min      2.3150
_exptl_absorpt_coefficient_mu    3.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10344
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  84.00   1.00   15.00    --   17.71  57.00 -90.00   77
  2  ω    -19.00  18.00   1.00   15.00    --  -15.44 -99.00  60.00   37
  3  ω    -17.00  20.00   1.00   15.00    --   17.71 -99.00 120.00   37
  4  ω    -50.00  32.00   1.00   15.00    --   17.71 -57.00 -30.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0196798000
_diffrn_orient_matrix_UB_12      -0.0302300000
_diffrn_orient_matrix_UB_13      -0.0156258000
_diffrn_orient_matrix_UB_21      -0.0669590000
_diffrn_orient_matrix_UB_22      0.0089175000
_diffrn_orient_matrix_UB_23      -0.0303208000
_diffrn_orient_matrix_UB_31      0.0008229000
_diffrn_orient_matrix_UB_32      0.0030132000
_diffrn_orient_matrix_UB_33      -0.0665060000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3729
_reflns_number_total             4245
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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         1.060
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0155P)²+1.2858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Tb1 Tb 0.63898(2) 0.536784(10) 0.71094(2) 0.01075(7) Uani 1 d . . 1 . . .
Ba1 Ba 0.5000 0.5000 0.0000 0.01023(10) Uani 1 d . . 2 S T P
O1 O 0.5503(3) 0.50612(13) 0.2770(3) 0.0126(7) Uani 1 d . . 1 . . .
O1W O 0.8685(3) 0.52039(14) 0.7937(3) 0.0198(7) Uani 1 d . . 1 . . .
H1WA H 0.9233 0.5429 0.8607 0.030 Uiso 1 d . . 1 R . .
H1WB H 0.8789 0.4850 0.8291 0.030 Uiso 1 d . . 1 R . .
O2 O 0.6539(3) 0.53857(14) 0.4999(3) 0.0179(7) Uani 1 d . . 1 . . .
O2W O 0.7469(3) 0.63073(14) 0.7240(3) 0.0218(8) Uani 1 d . . 1 . . .
H2WA H 0.7319 0.6620 0.7604 0.033 Uiso 1 d . . 1 R . .
H2WB H 0.7400 0.6397 0.6426 0.033 Uiso 1 d . . 1 R . .
O3 O 0.7504(3) 0.54628(14) 0.2227(3) 0.0184(8) Uani 1 d . . 1 . . .
O4 O 0.6462(3) 0.43772(14) 0.6537(3) 0.0162(7) Uani 1 d . . 1 . . .
O5 O 0.5402(3) 0.40306(14) 0.4322(3) 0.0162(7) Uani 1 d . . 1 . . .
O6 O 0.6977(3) 0.30477(14) 0.5036(3) 0.0239(8) Uani 1 d . . 1 . . .
O7 O 0.7116(3) 0.47745(14) 0.9361(3) 0.0146(7) Uani 1 d . . 1 . . .
O8 O 0.9063(3) 0.43557(14) 0.9797(3) 0.0168(7) Uani 1 d . . 1 . . .
O9 O 0.7062(3) 0.41757(14) 1.1581(3) 0.0195(8) Uani 1 d . . 1 . . .
O10 O 0.6091(3) 0.59409(13) 0.8941(3) 0.0154(7) Uani 1 d . . 1 . . .
O11 O 0.6894(3) 0.68678(14) 0.9089(3) 0.0263(8) Uani 1 d . . 1 . . .
O12 O 0.5182(3) 0.62174(14) 1.0865(3) 0.0176(7) Uani 1 d . . 1 . . .
C1 C 0.6474(4) 0.52974(19) 0.3801(4) 0.0113(10) Uani 1 d . . 1 . . .
C2 C 0.7626(4) 0.5474(2) 0.3588(4) 0.0148(10) Uani 1 d . . 1 . . .
C3 C 0.8862(4) 0.5621(2) 0.4481(5) 0.0223(12) Uani 1 d . . 1 . . .
H3 H 0.9197 0.5653 0.5455 0.027 Uiso 1 calc . . 1 R . .
C4 C 0.9561(5) 0.5716(3) 0.3674(5) 0.0311(13) Uani 1 d . . 1 . . .
H4 H 1.0442 0.5825 0.4010 0.037 Uiso 1 calc . . 1 R . .
C5 C 0.8708(4) 0.5619(2) 0.2329(5) 0.0247(12) Uani 1 d . . 1 . . .
H5 H 0.8909 0.5654 0.1567 0.030 Uiso 1 calc . . 1 R . .
C6 C 0.6277(4) 0.4006(2) 0.5575(5) 0.0142(10) Uani 1 d . . 1 . . .
C7 C 0.7186(4) 0.3493(2) 0.5998(4) 0.0150(10) Uani 1 d . . 1 . . .
C8 C 0.8284(4) 0.3379(2) 0.7202(5) 0.0215(11) Uani 1 d . . 1 . . .
H8 H 0.8634 0.3614 0.8010 0.026 Uiso 1 calc . . 1 R . .
C9 C 0.8795(5) 0.2832(2) 0.6988(5) 0.0290(13) Uani 1 d . . 1 . . .
H9 H 0.9547 0.2637 0.7627 0.035 Uiso 1 calc . . 1 R . .
C10 C 0.7980(5) 0.2651(2) 0.5681(5) 0.0320(13) Uani 1 d . . 1 . . .
H10 H 0.8085 0.2301 0.5269 0.038 Uiso 1 calc . . 1 R . .
C11 C 0.8092(4) 0.4434(2) 1.0048(4) 0.0147(10) Uani 1 d . . 1 . . .
C12 C 0.8109(4) 0.4099(2) 1.1259(4) 0.0143(10) Uani 1 d . . 1 . . .
C13 C 0.8991(4) 0.3723(2) 1.2187(4) 0.0169(10) Uani 1 d . . 1 . . .
H13 H 0.9787 0.3602 1.2206 0.020 Uiso 1 calc . . 1 R . .
C14 C 0.8470(5) 0.3546(2) 1.3136(5) 0.0208(11) Uani 1 d . . 1 . . .
H14 H 0.8862 0.3286 1.3894 0.025 Uiso 1 calc . . 1 R . .
C15 C 0.7307(5) 0.3823(2) 1.2730(4) 0.0217(12) Uani 1 d . . 1 . . .
H15 H 0.6751 0.3782 1.3164 0.026 Uiso 1 calc . . 1 R . .
C16 C 0.6283(4) 0.6474(2) 0.9405(4) 0.0173(11) Uani 1 d . . 1 . . .
C17 C 0.5759(4) 0.6650(2) 1.0405(4) 0.0157(10) Uani 1 d . . 1 . . .
C18 C 0.5680(5) 0.7175(2) 1.0986(5) 0.0292(13) Uani 1 d . . 1 . . .
H18 H 0.5983 0.7541 1.0835 0.035 Uiso 1 calc . . 1 R . .
C19 C 0.5056(5) 0.7069(2) 1.1864(5) 0.0257(12) Uani 1 d . . 1 . . .
H19 H 0.4881 0.7349 1.2410 0.031 Uiso 1 calc . . 1 R . .
C20 C 0.4763(4) 0.6487(2) 1.1759(4) 0.0208(11) Uani 1 d . . 1 . . .
H20 H 0.4338 0.6295 1.2225 0.025 Uiso 1 calc . . 1 R . .
O3W O 0.7934(3) 0.69938(16) 0.5255(3) 0.0369(10) Uani 1 d . . 1 . . .
H3WA H 0.7628 0.7344 0.5011 0.055 Uiso 1 d . . 1 R . .
H3WB H 0.7685 0.6774 0.4527 0.055 Uiso 1 d . . 1 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 Ba1 4.0812(2) 1_556 ?
Tb1 O1 2.398(3) 3_666 ?
Tb1 O1W 2.373(3) . ?
Tb1 O2 2.306(3) . ?
Tb1 O2W 2.408(3) . ?
Tb1 O4 2.313(3) . ?
Tb1 O5 2.349(3) 3_666 ?
Tb1 O7 2.526(3) . ?
Tb1 O10 2.464(3) . ?
Ba1 O1 2.726(3) . ?
Ba1 O1 2.726(3) 3_665 ?
Ba1 O3 2.961(3) . ?
Ba1 O3 2.961(3) 3_665 ?
Ba1 O7 2.800(3) 3_666 ?
Ba1 O7 2.800(3) 1_554 ?
Ba1 O9 2.866(3) 3_666 ?
Ba1 O9 2.866(3) 1_554 ?
Ba1 O10 2.904(3) 1_554 ?
Ba1 O10 2.904(3) 3_666 ?
Ba1 O12 2.858(3) 3_666 ?
Ba1 O12 2.858(3) 1_554 ?
O1 Tb1 2.398(3) 3_666 ?
O1 C1 1.273(5) . ?
O1W H1WA 0.8688 . ?
O1W H1WB 0.8641 . ?
O2 C1 1.250(5) . ?
O2W H2WA 0.8512 . ?
O2W H2WB 0.8528 . ?
O3 C2 1.381(5) . ?
O3 C5 1.362(5) . ?
O4 C6 1.259(5) . ?
O5 Tb1 2.349(3) 3_666 ?
O5 C6 1.257(5) . ?
O6 C7 1.370(5) . ?
O6 C10 1.364(5) . ?
O7 Ba1 2.800(3) 1_556 ?
O7 C11 1.274(5) . ?
O8 C11 1.248(5) . ?
O9 Ba1 2.866(3) 1_556 ?
O9 C12 1.378(5) . ?
O9 C15 1.370(5) . ?
O10 Ba1 2.904(3) 1_556 ?
O10 C16 1.274(5) . ?
O11 C16 1.254(5) . ?
O12 Ba1 2.858(3) 1_556 ?
O12 C17 1.371(5) . ?
O12 C20 1.368(5) . ?
C1 C2 1.469(6) . ?
C2 C3 1.337(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.410(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.338(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.473(6) . ?
C7 C8 1.355(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.415(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.341(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.476(6) . ?
C12 C13 1.344(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.423(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.343(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.473(6) . ?
C17 C18 1.349(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.409(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.340(6) . ?
C20 H20 0.9300 . ?
O3W H3WA 0.8503 . ?
O3W H3WB 0.8499 . ?

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 Ba1 40.10(6) 3_666 1_556 ?
O1 Tb1 O2W 142.08(10) 3_666 . ?
O1 Tb1 O7 70.60(9) 3_666 . ?
O1 Tb1 O10 74.68(9) 3_666 . ?
O1W Tb1 Ba1 114.20(7) . 1_556 ?
O1W Tb1 O1 140.67(10) . 3_666 ?
O1W Tb1 O2W 70.77(11) . . ?
O1W Tb1 O7 73.78(9) . . ?
O1W Tb1 O10 107.19(10) . . ?
O2 Tb1 Ba1 160.12(7) . 1_556 ?
O2 Tb1 O1 120.17(9) . 3_666 ?
O2 Tb1 O1W 80.06(10) . . ?
O2 Tb1 O2W 77.91(10) . . ?
O2 Tb1 O4 74.86(10) . . ?
O2 Tb1 O5 77.06(10) . 3_666 ?
O2 Tb1 O7 141.86(10) . . ?
O2 Tb1 O10 147.28(10) . . ?
O2W Tb1 Ba1 119.02(7) . 1_556 ?
O2W Tb1 O7 117.37(10) . . ?
O2W Tb1 O10 74.85(10) . . ?
O4 Tb1 Ba1 94.02(7) . 1_556 ?
O4 Tb1 O1 76.27(10) . 3_666 ?
O4 Tb1 O1W 77.84(11) . . ?
O4 Tb1 O2W 141.32(10) . . ?
O4 Tb1 O5 120.20(10) . 3_666 ?
O4 Tb1 O7 72.87(10) . . ?
O4 Tb1 O10 137.58(10) . . ?
O5 Tb1 Ba1 95.25(7) 3_666 1_556 ?
O5 Tb1 O1 74.22(10) 3_666 3_666 ?
O5 Tb1 O1W 145.05(10) 3_666 . ?
O5 Tb1 O2W 78.80(10) 3_666 . ?
O5 Tb1 O7 137.76(9) 3_666 . ?
O5 Tb1 O10 80.16(9) 3_666 . ?
O7 Tb1 Ba1 42.51(6) . 1_556 ?
O10 Tb1 Ba1 44.70(7) . 1_556 ?
O10 Tb1 O7 68.69(9) . . ?
O1 Ba1 O1 180.0 3_665 . ?
O1 Ba1 O3 56.91(8) 3_665 3_665 ?
O1 Ba1 O3 123.09(8) 3_665 . ?
O1 Ba1 O3 56.91(8) . . ?
O1 Ba1 O3 123.09(8) . 3_665 ?
O1 Ba1 O7 62.01(8) . 3_666 ?
O1 Ba1 O7 117.99(8) . 1_554 ?
O1 Ba1 O7 117.99(8) 3_665 3_666 ?
O1 Ba1 O7 62.01(8) 3_665 1_554 ?
O1 Ba1 O9 109.01(8) 3_665 1_554 ?
O1 Ba1 O9 109.01(8) . 3_666 ?
O1 Ba1 O9 70.99(8) . 1_554 ?
O1 Ba1 O9 70.99(8) 3_665 3_666 ?
O1 Ba1 O10 63.10(8) 3_665 1_554 ?
O1 Ba1 O10 116.90(8) 3_665 3_666 ?
O1 Ba1 O10 116.90(8) . 1_554 ?
O1 Ba1 O10 63.10(8) . 3_666 ?
O1 Ba1 O12 110.03(8) . 3_666 ?
O1 Ba1 O12 69.97(8) . 1_554 ?
O1 Ba1 O12 69.96(8) 3_665 3_666 ?
O1 Ba1 O12 110.04(8) 3_665 1_554 ?
O3 Ba1 O3 180.0 3_665 . ?
O7 Ba1 O3 68.62(8) 1_554 . ?
O7 Ba1 O3 68.62(8) 3_666 3_665 ?
O7 Ba1 O3 111.38(8) 1_554 3_665 ?
O7 Ba1 O3 111.38(8) 3_666 . ?
O7 Ba1 O7 180.0 1_554 3_666 ?
O7 Ba1 O9 122.52(8) 1_554 3_666 ?
O7 Ba1 O9 57.48(8) 3_666 3_666 ?
O7 Ba1 O9 57.48(8) 1_554 1_554 ?
O7 Ba1 O9 122.53(8) 3_666 1_554 ?
O7 Ba1 O10 120.86(8) 3_666 1_554 ?
O7 Ba1 O10 59.14(8) 3_666 3_666 ?
O7 Ba1 O10 59.14(8) 1_554 1_554 ?
O7 Ba1 O10 120.86(8) 1_554 3_666 ?
O7 Ba1 O12 107.47(8) 1_554 1_554 ?
O7 Ba1 O12 72.53(8) 3_666 1_554 ?
O7 Ba1 O12 72.52(8) 1_554 3_666 ?
O7 Ba1 O12 107.48(8) 3_666 3_666 ?
O9 Ba1 O3 60.98(9) 3_666 3_665 ?
O9 Ba1 O3 119.02(9) 3_666 . ?
O9 Ba1 O3 60.98(9) 1_554 . ?
O9 Ba1 O3 119.02(9) 1_554 3_665 ?
O9 Ba1 O9 180.0 3_666 1_554 ?
O9 Ba1 O10 108.62(8) 3_666 3_666 ?
O9 Ba1 O10 71.38(8) 1_554 3_666 ?
O9 Ba1 O10 108.62(8) 1_554 1_554 ?
O9 Ba1 O10 71.38(8) 3_666 1_554 ?
O10 Ba1 O3 111.59(8) 3_666 . ?
O10 Ba1 O3 68.41(8) 1_554 . ?
O10 Ba1 O3 68.41(8) 3_666 3_665 ?
O10 Ba1 O3 111.59(8) 1_554 3_665 ?
O10 Ba1 O10 179.999(1) 1_554 3_666 ?
O12 Ba1 O3 119.88(9) 3_666 . ?
O12 Ba1 O3 60.12(9) 3_666 3_665 ?
O12 Ba1 O3 119.88(9) 1_554 3_665 ?
O12 Ba1 O3 60.12(9) 1_554 . ?
O12 Ba1 O9 120.28(9) 3_666 3_666 ?
O12 Ba1 O9 120.28(9) 1_554 1_554 ?
O12 Ba1 O9 59.72(9) 1_554 3_666 ?
O12 Ba1 O9 59.72(9) 3_666 1_554 ?
O12 Ba1 O10 123.68(8) 3_666 1_554 ?
O12 Ba1 O10 123.68(8) 1_554 3_666 ?
O12 Ba1 O10 56.32(8) 1_554 1_554 ?
O12 Ba1 O10 56.32(8) 3_666 3_666 ?
O12 Ba1 O12 180.0 3_666 1_554 ?
Tb1 O1 Ba1 105.40(10) 3_666 . ?
C1 O1 Tb1 125.2(2) . 3_666 ?
C1 O1 Ba1 129.3(2) . . ?
Tb1 O1W H1WA 118.8 . . ?
Tb1 O1W H1WB 102.7 . . ?
H1WA O1W H1WB 105.7 . . ?
C1 O2 Tb1 167.8(3) . . ?
Tb1 O2W H2WA 123.4 . . ?
Tb1 O2W H2WB 109.2 . . ?
H2WA O2W H2WB 108.2 . . ?
C2 O3 Ba1 117.2(2) . . ?
C5 O3 Ba1 136.5(2) . . ?
C5 O3 C2 105.8(3) . . ?
C6 O4 Tb1 146.5(3) . . ?
C6 O5 Tb1 139.5(3) . 3_666 ?
C10 O6 C7 105.7(4) . . ?
Tb1 O7 Ba1 99.92(9) . 1_556 ?
C11 O7 Tb1 133.9(3) . . ?
C11 O7 Ba1 126.1(3) . 1_556 ?
C12 O9 Ba1 120.2(2) . 1_556 ?
C15 O9 Ba1 133.2(3) . 1_556 ?
C15 O9 C12 106.5(3) . . ?
Tb1 O10 Ba1 98.64(10) . 1_556 ?
C16 O10 Tb1 137.1(3) . . ?
C16 O10 Ba1 124.3(3) . 1_556 ?
C17 O12 Ba1 122.8(2) . 1_556 ?
C20 O12 Ba1 130.1(3) . 1_556 ?
C20 O12 C17 107.0(3) . . ?
O1 C1 C2 118.1(4) . . ?
O2 C1 O1 125.2(4) . . ?
O2 C1 C2 116.7(4) . . ?
O3 C2 C1 117.6(4) . . ?
C3 C2 O3 109.5(4) . . ?
C3 C2 C1 132.7(4) . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.4(4) . . ?
C4 C3 H3 126.3 . . ?
C3 C4 H4 126.8 . . ?
C5 C4 C3 106.4(4) . . ?
C5 C4 H4 126.8 . . ?
O3 C5 H5 124.6 . . ?
C4 C5 O3 110.8(4) . . ?
C4 C5 H5 124.6 . . ?
O4 C6 C7 115.1(4) . . ?
O5 C6 O4 126.5(4) . . ?
O5 C6 C7 118.4(4) . . ?
O6 C7 C6 118.3(4) . . ?
C8 C7 O6 110.2(4) . . ?
C8 C7 C6 131.4(4) . . ?
C7 C8 H8 126.7 . . ?
C7 C8 C9 106.5(4) . . ?
C9 C8 H8 126.7 . . ?
C8 C9 H9 126.8 . . ?
C10 C9 C8 106.4(4) . . ?
C10 C9 H9 126.8 . . ?
O6 C10 H10 124.4 . . ?
C9 C10 O6 111.2(4) . . ?
C9 C10 H10 124.4 . . ?
O7 C11 C12 118.5(4) . . ?
O8 C11 O7 125.8(4) . . ?
O8 C11 C12 115.7(4) . . ?
O9 C12 C11 117.7(4) . . ?
C13 C12 O9 109.9(4) . . ?
C13 C12 C11 132.4(4) . . ?
C12 C13 H13 126.7 . . ?
C12 C13 C14 106.5(4) . . ?
C14 C13 H13 126.7 . . ?
C13 C14 H14 126.4 . . ?
C15 C14 C13 107.2(4) . . ?
C15 C14 H14 126.4 . . ?
O9 C15 H15 125.1 . . ?
C14 C15 O9 109.8(4) . . ?
C14 C15 H15 125.1 . . ?
O10 C16 C17 118.3(4) . . ?
O11 C16 O10 125.4(4) . . ?
O11 C16 C17 116.3(4) . . ?
O12 C17 C16 117.8(4) . . ?
C18 C17 O12 108.7(4) . . ?
C18 C17 C16 133.5(4) . . ?
C17 C18 H18 126.2 . . ?
C17 C18 C19 107.7(4) . . ?
C19 C18 H18 126.2 . . ?
C18 C19 H19 126.7 . . ?
C20 C19 C18 106.6(4) . . ?
C20 C19 H19 126.7 . . ?
O12 C20 H20 125.0 . . ?
C19 C20 O12 109.9(4) . . ?
C19 C20 H20 125.0 . . ?
H3WA O3W H3WB 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
Tb1 O1 C1 O2 -6.3(6) 3_666 . . . ?
Tb1 O1 C1 C2 172.8(3) 3_666 . . . ?
Tb1 O2 C1 O1 32.2(17) . . . . ?
Tb1 O2 C1 C2 -146.9(12) . . . . ?
Tb1 O4 C6 O5 -34.3(8) . . . . ?
Tb1 O4 C6 C7 146.3(4) . . . . ?
Tb1 O5 C6 O4 -2.7(7) 3_666 . . . ?
Tb1 O5 C6 C7 176.7(3) 3_666 . . . ?
Tb1 O7 C11 O8 7.9(7) . . . . ?
Tb1 O7 C11 C12 -172.6(3) . . . . ?
Tb1 O10 C16 O11 -9.8(7) . . . . ?
Tb1 O10 C16 C17 170.5(3) . . . . ?
Ba1 Tb1 O2 C1 -23.2(15) 1_556 . . . ?
Ba1 Tb1 O4 C6 141.2(5) 1_556 . . . ?
Ba1 Tb1 O7 C11 176.4(4) 1_556 . . . ?
Ba1 Tb1 O10 C16 -179.4(5) 1_556 . . . ?
Ba1 O1 C1 O2 168.6(3) . . . . ?
Ba1 O1 C1 C2 -12.3(6) . . . . ?
Ba1 O3 C2 C1 -4.3(5) . . . . ?
Ba1 O3 C2 C3 172.1(3) . . . . ?
Ba1 O3 C5 C4 -170.3(3) . . . . ?
Ba1 O7 C11 O8 -176.5(3) 1_556 . . . ?
Ba1 O7 C11 C12 3.0(5) 1_556 . . . ?
Ba1 O9 C12 C11 -2.6(5) 1_556 . . . ?
Ba1 O9 C12 C13 176.1(3) 1_556 . . . ?
Ba1 O9 C15 C14 -175.6(3) 1_556 . . . ?
Ba1 O10 C16 O11 170.9(3) 1_556 . . . ?
Ba1 O10 C16 C17 -8.7(5) 1_556 . . . ?
Ba1 O12 C17 C16 1.0(5) 1_556 . . . ?
Ba1 O12 C17 C18 179.5(3) 1_556 . . . ?
Ba1 O12 C20 C19 179.9(3) 1_556 . . . ?
O1 Tb1 O2 C1 -29.4(14) 3_666 . . . ?
O1 Tb1 O4 C6 105.0(5) 3_666 . . . ?
O1 Tb1 O7 Ba1 -35.31(9) 3_666 . . 1_556 ?
O1 Tb1 O7 C11 141.1(4) 3_666 . . . ?
O1 Tb1 O10 Ba1 31.71(9) 3_666 . . 1_556 ?
O1 Tb1 O10 C16 -147.7(4) 3_666 . . . ?
O1 Ba1 O1 Tb1 -61.9(18) 3_665 . . 3_666 ?
O1 Ba1 O1 C1 122.4(19) 3_665 . . . ?
O1 Ba1 O3 C2 -0.6(3) . . . . ?
O1 Ba1 O3 C2 179.4(3) 3_665 . . . ?
O1 Ba1 O3 C5 170.0(4) . . . . ?
O1 Ba1 O3 C5 -10.0(4) 3_665 . . . ?
O1 C1 C2 O3 10.2(6) . . . . ?
O1 C1 C2 C3 -165.2(5) . . . . ?
O1W Tb1 O2 C1 114.4(14) . . . . ?
O1W Tb1 O4 C6 -104.9(5) . . . . ?
O1W Tb1 O7 Ba1 161.64(12) . . . 1_556 ?
O1W Tb1 O7 C11 -22.0(4) . . . . ?
O1W Tb1 O10 Ba1 -107.30(10) . . . 1_556 ?
O1W Tb1 O10 C16 73.3(4) . . . . ?
O2 Tb1 O4 C6 -22.0(5) . . . . ?
O2 Tb1 O7 Ba1 -149.78(13) . . . 1_556 ?
O2 Tb1 O7 C11 26.6(5) . . . . ?
O2 Tb1 O10 Ba1 154.23(14) . . . 1_556 ?
O2 Tb1 O10 C16 -25.1(5) . . . . ?
O2 C1 C2 O3 -170.7(4) . . . . ?
O2 C1 C2 C3 14.0(8) . . . . ?
O2W Tb1 O2 C1 -173.3(14) . . . . ?
O2W Tb1 O4 C6 -68.8(5) . . . . ?
O2W Tb1 O7 Ba1 104.11(11) . . . 1_556 ?
O2W Tb1 O7 C11 -79.5(4) . . . . ?
O2W Tb1 O10 Ba1 -171.14(11) . . . 1_556 ?
O2W Tb1 O10 C16 9.5(4) . . . . ?
O3 Ba1 O1 Tb1 -177.20(15) . . . 3_666 ?
O3 Ba1 O1 Tb1 2.80(15) 3_665 . . 3_666 ?
O3 Ba1 O1 C1 7.1(3) . . . . ?
O3 Ba1 O1 C1 -172.9(3) 3_665 . . . ?
O3 Ba1 O3 C2 150(6) 3_665 . . . ?
O3 Ba1 O3 C5 -40(6) 3_665 . . . ?
O3 C2 C3 C4 0.9(6) . . . . ?
O4 Tb1 O2 C1 34.4(14) . . . . ?
O4 Tb1 O7 Ba1 -116.40(11) . . . 1_556 ?
O4 Tb1 O7 C11 60.0(4) . . . . ?
O4 Tb1 O10 Ba1 -16.64(17) . . . 1_556 ?
O4 Tb1 O10 C16 164.0(4) . . . . ?
O4 C6 C7 O6 174.9(4) . . . . ?
O4 C6 C7 C8 -8.3(7) . . . . ?
O5 Tb1 O2 C1 -92.2(14) 3_666 . . . ?
O5 Tb1 O4 C6 42.8(5) 3_666 . . . ?
O5 Tb1 O7 Ba1 -0.07(18) 3_666 . . 1_556 ?
O5 Tb1 O7 C11 176.3(3) 3_666 . . . ?
O5 Tb1 O10 Ba1 107.90(10) 3_666 . . 1_556 ?
O5 Tb1 O10 C16 -71.5(4) 3_666 . . . ?
O5 C6 C7 O6 -4.5(6) . . . . ?
O5 C6 C7 C8 172.2(5) . . . . ?
O6 C7 C8 C9 0.0(5) . . . . ?
O7 Tb1 O2 C1 67.4(14) . . . . ?
O7 Tb1 O4 C6 178.6(5) . . . . ?
O7 Tb1 O10 Ba1 -43.05(9) . . . 1_556 ?
O7 Tb1 O10 C16 137.6(4) . . . . ?
O7 Ba1 O1 Tb1 35.77(9) 3_666 . . 3_666 ?
O7 Ba1 O1 Tb1 -144.23(9) 1_554 . . 3_666 ?
O7 Ba1 O1 C1 40.1(4) 1_554 . . . ?
O7 Ba1 O1 C1 -139.9(4) 3_666 . . . ?
O7 Ba1 O3 C2 -149.5(3) 1_554 . . . ?
O7 Ba1 O3 C2 30.5(3) 3_666 . . . ?
O7 Ba1 O3 C5 21.0(4) 1_554 . . . ?
O7 Ba1 O3 C5 -159.0(4) 3_666 . . . ?
O7 C11 C12 O9 -0.1(6) . . . . ?
O7 C11 C12 C13 -178.4(5) . . . . ?
O8 C11 C12 O9 179.5(4) . . . . ?
O8 C11 C12 C13 1.1(7) . . . . ?
O9 Ba1 O1 Tb1 -110.03(12) 1_554 . . 3_666 ?
O9 Ba1 O1 Tb1 69.98(12) 3_666 . . 3_666 ?
O9 Ba1 O1 C1 -105.7(3) 3_666 . . . ?
O9 Ba1 O1 C1 74.3(3) 1_554 . . . ?
O9 Ba1 O3 C2 -85.8(3) 1_554 . . . ?
O9 Ba1 O3 C2 94.2(3) 3_666 . . . ?
O9 Ba1 O3 C5 -95.3(4) 3_666 . . . ?
O9 Ba1 O3 C5 84.7(4) 1_554 . . . ?
O9 C12 C13 C14 0.8(5) . . . . ?
O10 Tb1 O2 C1 -139.2(13) . . . . ?
O10 Tb1 O4 C6 152.9(5) . . . . ?
O10 Tb1 O7 Ba1 45.29(9) . . . 1_556 ?
O10 Tb1 O7 C11 -138.3(4) . . . . ?
O10 Ba1 O1 Tb1 148.21(9) 1_554 . . 3_666 ?
O10 Ba1 O1 Tb1 -31.80(9) 3_666 . . 3_666 ?
O10 Ba1 O1 C1 -27.5(4) 1_554 . . . ?
O10 Ba1 O1 C1 152.5(4) 3_666 . . . ?
O10 Ba1 O3 C2 -33.6(3) 3_666 . . . ?
O10 Ba1 O3 C2 146.4(3) 1_554 . . . ?
O10 Ba1 O3 C5 -43.0(4) 1_554 . . . ?
O10 Ba1 O3 C5 137.0(4) 3_666 . . . ?
O10 C16 C17 O12 5.0(6) . . . . ?
O10 C16 C17 C18 -173.0(5) . . . . ?
O11 C16 C17 O12 -174.7(4) . . . . ?
O11 C16 C17 C18 7.3(8) . . . . ?
O12 Ba1 O1 Tb1 -63.92(12) 3_666 . . 3_666 ?
O12 Ba1 O1 Tb1 116.09(12) 1_554 . . 3_666 ?
O12 Ba1 O1 C1 120.4(3) 3_666 . . . ?
O12 Ba1 O1 C1 -59.6(3) 1_554 . . . ?
O12 Ba1 O3 C2 83.8(3) 1_554 . . . ?
O12 Ba1 O3 C2 -96.2(3) 3_666 . . . ?
O12 Ba1 O3 C5 74.4(4) 3_666 . . . ?
O12 Ba1 O3 C5 -105.6(4) 1_554 . . . ?
O12 C17 C18 C19 1.2(6) . . . . ?
C1 C2 C3 C4 176.5(5) . . . . ?
C2 O3 C5 C4 1.0(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 O3 -0.4(6) . . . . ?
C5 O3 C2 C1 -177.5(4) . . . . ?
C5 O3 C2 C3 -1.2(5) . . . . ?
C6 C7 C8 C9 -177.0(4) . . . . ?
C7 O6 C10 C9 -0.2(5) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 O6 0.2(6) . . . . ?
C10 O6 C7 C6 177.5(4) . . . . ?
C10 O6 C7 C8 0.1(5) . . . . ?
C11 C12 C13 C14 179.2(5) . . . . ?
C12 O9 C15 C14 1.3(5) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 O9 -0.8(5) . . . . ?
C15 O9 C12 C11 -180.0(4) . . . . ?
C15 O9 C12 C13 -1.3(5) . . . . ?
C16 C17 C18 C19 179.3(5) . . . . ?
C17 O12 C20 C19 0.2(5) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C18 C19 C20 O12 0.5(6) . . . . ?
C20 O12 C17 C16 -179.3(4) . . . . ?
C20 O12 C17 C18 -0.9(5) . . . . ?

_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 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.781
