# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_nd9
_database_code_depnum_ccdc_archive 'CCDC 2080970'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim' 'University of Bucharest'
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H31 Nd O11'
_chemical_formula_weight         675.76

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'
Nd Nd -0.1943 3.0179 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0703(3)
_cell_length_b                   9.7655(3)
_cell_length_c                   28.8888(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.964(3)
_cell_angle_gamma                90
_cell_volume                     2839.30(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4967
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      30.1

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   0.780
_exptl_transmission_factor_max   0.912
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.886
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  SynergyS
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4967
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.023
_diffrn_reflns_theta_max         24.949
_diffrn_reflns_theta_full        24.949
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4967
_reflns_number_gt                4584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4967
_refine_ls_number_parameters     357
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.2045
_refine_ls_wR_factor_gt          0.2022
_refine_ls_goodness_of_fit_ref   1.647
_refine_ls_restrained_S_all      1.651
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Nd1 Nd 0.46581(4) 0.27034(5) 0.49934(2) 0.0224(2) Uani 1 1 d D U . . .
O5 O 0.4700(7) 0.0830(7) 0.55272(19) 0.0339(15) Uani 1 1 d . . . . .
O3 O 0.4053(7) 0.5851(7) 0.5486(2) 0.0372(16) Uani 1 1 d . . . . .
O1W O 0.2361(6) 0.1369(6) 0.4995(2) 0.0320(14) Uani 1 1 d . . . . .
H1WA H 0.173930 0.191419 0.490899 0.048 Uiso 1 1 d R U . . .
H1WB H 0.217823 0.115444 0.527208 0.048 Uiso 1 1 d R U . . .
O4 O 0.3323(7) 0.3730(7) 0.5590(2) 0.0359(16) Uani 1 1 d . . . . .
O1 O 0.3148(7) 0.4094(7) 0.4523(2) 0.0382(16) Uani 1 1 d . . . . .
O6 O 0.5597(7) -0.1186(7) 0.5669(2) 0.0361(16) Uani 1 1 d . . . . .
O8 O 0.9479(8) 0.2412(8) 0.4921(3) 0.052(2) Uani 1 1 d . . . . .
O2 O 0.3797(7) 0.6284(7) 0.4443(2) 0.0395(16) Uani 1 1 d . . . . .
O9 O 1.0532(8) 0.1557(10) 0.5818(3) 0.062(2) Uani 1 1 d . . . . .
C15 C 0.2976(9) 0.5338(10) 0.6183(3) 0.0280(18) Uani 1 1 d . . . . .
O2W O 0.6834(8) 0.1472(8) 0.4889(3) 0.0486(18) Uani 1 1 d G U . . .
H2WA H 0.720857 0.165276 0.514970 0.073 Uiso 1 1 d DG U . . .
H2WB H 0.656899 0.064965 0.491420 0.073 Uiso 1 1 d DG U . . .
C8 C 0.5056(9) 0.0175(9) 0.6309(3) 0.028(2) Uani 1 1 d . . . . .
C14 C 0.3492(9) 0.4935(8) 0.5713(3) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.5118(9) -0.0080(8) 0.5799(3) 0.027(2) Uani 1 1 d . . . . .
C21 C 0.3300(8) 0.5167(8) 0.4292(3) 0.0244(18) Uani 1 1 d . . . . .
O7 O 1.0653(9) 0.1170(10) 0.4157(3) 0.062(2) Uani 1 1 d . . . . .
C6 C 0.9714(12) 0.3319(12) 0.5316(5) 0.060(4) Uani 1 1 d . . . . .
H6A H 0.911385 0.409509 0.529499 0.072 Uiso 1 1 calc R U . . .
H6B H 1.061900 0.366081 0.531826 0.072 Uiso 1 1 calc R U . . .
C22 C 0.2871(9) 0.5135(9) 0.3800(3) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.2131(11) 0.4460(12) 0.6415(3) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.190408 0.361111 0.628969 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4298(12) 0.1258(12) 0.6463(4) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.384574 0.182223 0.625139 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3044(14) 0.6280(14) 0.3515(4) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.343926 0.707028 0.363492 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3337(12) 0.6562(12) 0.6382(3) 0.044(3) Uani 1 1 d . . . . .
H16 H 0.391883 0.713836 0.623264 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2283(12) 0.3972(13) 0.3599(4) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.215031 0.320158 0.378115 0.059 Uiso 1 1 calc R U . . .
C3 C 0.9730(14) 0.3080(13) 0.4503(5) 0.068(4) Uani 1 1 d . . . . .
H3A H 1.062740 0.344106 0.451077 0.082 Uiso 1 1 calc R U . . .
H3B H 0.911512 0.383605 0.445519 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2618(16) 0.6224(18) 0.3049(4) 0.077(5) Uani 1 1 d . . . . .
H24 H 0.270874 0.699011 0.286201 0.092 Uiso 1 1 calc R U . . .
C4 C 0.9489(15) 0.2536(14) 0.5745(6) 0.072(5) Uani 1 1 d . . . . .
H4A H 0.946893 0.315661 0.600693 0.087 Uiso 1 1 calc R U . . .
H4B H 0.863975 0.206847 0.571913 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2844(15) 0.6950(16) 0.6805(4) 0.065(4) Uani 1 1 d . . . . .
H17 H 0.309891 0.777820 0.693920 0.078 Uiso 1 1 calc R U . . .
C26 C 0.1898(15) 0.3947(19) 0.3141(4) 0.076(5) Uani 1 1 d . . . . .
H26 H 0.151449 0.316078 0.301299 0.091 Uiso 1 1 calc R U . . .
C2 C 0.9558(14) 0.2066(17) 0.4122(5) 0.069(4) Uani 1 1 d . . . . .
H2A H 0.873516 0.156258 0.415258 0.083 Uiso 1 1 calc R U . . .
H2B H 0.953154 0.252577 0.382393 0.083 Uiso 1 1 calc R U . . .
C11 C 0.4884(17) 0.0701(19) 0.7245(4) 0.076(5) Uani 1 1 d . . . . .
H11 H 0.484135 0.088335 0.756007 0.092 Uiso 1 1 calc R U . . .
C13 C 0.5719(13) -0.0645(13) 0.6623(3) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.622810 -0.137316 0.652066 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1980(16) 0.6107(18) 0.7022(4) 0.074(5) Uani 1 1 d . . . . .
H18 H 0.161975 0.637394 0.729971 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2076(16) 0.507(2) 0.2870(5) 0.085(7) Uani 1 1 d . . . . .
H25 H 0.182076 0.504291 0.255813 0.102 Uiso 1 1 calc R U . . .
C10 C 0.4222(17) 0.1492(17) 0.6932(4) 0.076(5) Uani 1 1 d . . . . .
H10 H 0.370234 0.221140 0.703416 0.091 Uiso 1 1 calc R U . . .
C19 C 0.1643(15) 0.4863(16) 0.6829(5) 0.069(4) Uani 1 1 d . . . . .
H19 H 0.107217 0.428422 0.698260 0.083 Uiso 1 1 calc R U . . .
C1 C 1.0706(16) 0.0214(17) 0.3784(6) 0.076(4) Uani 1 1 d . . . . .
H1A H 1.154238 -0.027802 0.380898 0.092 Uiso 1 1 calc R U . . .
H1B H 1.069007 0.071474 0.349359 0.092 Uiso 1 1 calc R U . . .
C12 C 0.5633(17) -0.0393(17) 0.7089(4) 0.075(5) Uani 1 1 d . . . . .
H12 H 0.607816 -0.095771 0.730219 0.090 Uiso 1 1 calc R U . . .
C5 C 1.041(2) 0.0801(19) 0.6229(5) 0.088(5) Uani 1 1 d . . . . .
H5A H 1.027976 0.143407 0.648188 0.106 Uiso 1 1 calc R U . . .
H5B H 1.123584 0.031629 0.629357 0.106 Uiso 1 1 calc R U . . .


_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
Nd1 O3 2.391(6) 3_666 ?
Nd1 O5 2.392(6) . ?
Nd1 O1 2.421(6) . ?
Nd1 O2 2.423(7) 3_666 ?
Nd1 O6 2.426(6) 3_656 ?
Nd1 O4 2.438(6) . ?
Nd1 O2W 2.527(8) . ?
Nd1 O1W 2.655(6) . ?
O5 C7 1.250(11) . ?
O3 C14 1.255(11) . ?
O1W H1WA 0.8528 . ?
O1W H1WB 0.8528 . ?
O4 C14 1.239(11) . ?
O1 C21 1.255(11) . ?
O6 C7 1.247(11) . ?
O8 C3 1.402(16) . ?
O8 C6 1.458(15) . ?
O2 C21 1.271(11) . ?
O9 C5 1.406(18) . ?
O9 C4 1.431(17) . ?
C15 C16 1.371(14) . ?
C15 C20 1.396(14) . ?
C15 C14 1.521(12) . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
C8 C13 1.367(14) . ?
C8 C9 1.386(15) . ?
C8 C7 1.496(12) . ?
C21 C22 1.472(13) . ?
O7 C2 1.409(17) . ?
O7 C1 1.428(18) . ?
C6 C4 1.48(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C22 C27 1.397(14) . ?
C22 C23 1.402(14) . ?
C20 C19 1.365(17) . ?
C20 H20 0.9300 . ?
C9 C10 1.378(15) . ?
C9 H9 0.9300 . ?
C23 C24 1.399(17) . ?
C23 H23 0.9300 . ?
C16 C17 1.386(15) . ?
C16 H16 0.9300 . ?
C27 C26 1.368(16) . ?
C27 H27 0.9300 . ?
C3 C2 1.49(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C24 C25 1.35(2) . ?
C24 H24 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9300 . ?
C26 C25 1.36(2) . ?
C26 H26 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 C10 1.35(2) . ?
C11 C12 1.39(2) . ?
C11 H11 0.9300 . ?
C13 C12 1.377(17) . ?
C13 H13 0.9300 . ?
C18 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C25 H25 0.9300 . ?
C10 H10 0.9300 . ?
C19 H19 0.9300 . ?
C1 C5 1.50(2) 3_756 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C12 H12 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
O3 Nd1 O5 145.8(2) 3_666 . ?
O3 Nd1 O1 71.7(2) 3_666 . ?
O5 Nd1 O1 142.0(2) . . ?
O3 Nd1 O2 78.4(2) 3_666 3_666 ?
O5 Nd1 O2 83.2(2) . 3_666 ?
O1 Nd1 O2 121.6(2) . 3_666 ?
O3 Nd1 O6 87.1(2) 3_666 3_656 ?
O5 Nd1 O6 92.3(2) . 3_656 ?
O1 Nd1 O6 81.5(2) . 3_656 ?
O2 Nd1 O6 145.8(2) 3_666 3_656 ?
O3 Nd1 O4 119.4(2) 3_666 . ?
O5 Nd1 O4 81.8(2) . . ?
O1 Nd1 O4 79.3(2) . . ?
O2 Nd1 O4 73.4(2) 3_666 . ?
O6 Nd1 O4 139.7(2) 3_656 . ?
O3 Nd1 O2W 73.8(3) 3_666 . ?
O5 Nd1 O2W 73.5(3) . . ?
O1 Nd1 O2W 136.9(3) . . ?
O2 Nd1 O2W 74.7(2) 3_666 . ?
O6 Nd1 O2W 71.6(2) 3_656 . ?
O4 Nd1 O2W 141.4(3) . . ?
O3 Nd1 O1W 141.4(2) 3_666 . ?
O5 Nd1 O1W 67.6(2) . . ?
O1 Nd1 O1W 75.3(2) . . ?
O2 Nd1 O1W 137.6(2) 3_666 . ?
O6 Nd1 O1W 68.5(2) 3_656 . ?
O4 Nd1 O1W 72.5(2) . . ?
O2W Nd1 O1W 121.7(2) . . ?
C7 O5 Nd1 161.3(6) . . ?
C14 O3 Nd1 170.5(7) . 3_666 ?
Nd1 O1W H1WA 108.9 . . ?
Nd1 O1W H1WB 109.8 . . ?
H1WA O1W H1WB 104.3 . . ?
C14 O4 Nd1 121.3(6) . . ?
C21 O1 Nd1 133.0(6) . . ?
C7 O6 Nd1 137.4(6) . 3_656 ?
C3 O8 C6 111.2(10) . . ?
C21 O2 Nd1 144.8(6) . 3_666 ?
C5 O9 C4 112.9(13) . . ?
C16 C15 C20 119.4(9) . . ?
C16 C15 C14 120.5(9) . . ?
C20 C15 C14 120.2(9) . . ?
Nd1 O2W H2WA 98.9 . . ?
Nd1 O2W H2WB 99.4 . . ?
H2WA O2W H2WB 104.5 . . ?
C13 C8 C9 119.8(9) . . ?
C13 C8 C7 121.2(9) . . ?
C9 C8 C7 119.0(9) . . ?
O4 C14 O3 125.9(9) . . ?
O4 C14 C15 117.0(8) . . ?
O3 C14 C15 117.1(8) . . ?
O6 C7 O5 123.4(9) . . ?
O6 C7 C8 118.2(8) . . ?
O5 C7 C8 118.4(8) . . ?
O1 C21 O2 125.9(9) . . ?
O1 C21 C22 117.4(8) . . ?
O2 C21 C22 116.7(8) . . ?
C2 O7 C1 113.7(12) . . ?
O8 C6 C4 108.5(10) . . ?
O8 C6 H6A 110.0 . . ?
C4 C6 H6A 110.0 . . ?
O8 C6 H6B 110.0 . . ?
C4 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C27 C22 C23 117.7(10) . . ?
C27 C22 C21 121.6(9) . . ?
C23 C22 C21 120.7(9) . . ?
C19 C20 C15 119.2(11) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C10 C9 C8 119.4(12) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C24 C23 C22 119.5(12) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C15 C16 C17 120.7(11) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C26 C27 C22 121.2(12) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
O8 C3 C2 107.9(11) . . ?
O8 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
O8 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C25 C24 C23 120.6(13) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
O9 C4 C6 109.6(12) . . ?
O9 C4 H4A 109.7 . . ?
C6 C4 H4A 109.7 . . ?
O9 C4 H4B 109.7 . . ?
C6 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C18 C17 C16 119.5(12) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C25 C26 C27 120.1(14) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
O7 C2 C3 106.8(11) . . ?
O7 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
O7 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C10 C11 C12 118.9(11) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C8 C13 C12 119.9(12) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C17 C18 C19 119.9(11) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C24 C25 C26 120.9(13) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C11 C10 C9 121.4(14) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C20 C19 C18 121.2(13) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
O7 C1 C5 113.8(13) . 3_756 ?
O7 C1 H1A 108.8 . . ?
C5 C1 H1A 108.8 3_756 . ?
O7 C1 H1B 108.8 . . ?
C5 C1 H1B 108.8 3_756 . ?
H1A C1 H1B 107.7 . . ?
C13 C12 C11 120.5(13) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O9 C5 C1 114.5(13) . 3_756 ?
O9 C5 H5A 108.6 . . ?
C1 C5 H5A 108.6 3_756 . ?
O9 C5 H5B 108.6 . . ?
C1 C5 H5B 108.6 3_756 . ?
H5A C5 H5B 107.6 . . ?

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
Nd1 O4 C14 O3 19.9(13) . . . . ?
Nd1 O4 C14 C15 -159.9(6) . . . . ?
C16 C15 C14 O4 167.7(9) . . . . ?
C20 C15 C14 O4 -12.1(13) . . . . ?
C16 C15 C14 O3 -12.1(13) . . . . ?
C20 C15 C14 O3 168.0(9) . . . . ?
Nd1 O6 C7 O5 -29.5(15) 3_656 . . . ?
Nd1 O6 C7 C8 151.2(7) 3_656 . . . ?
Nd1 O5 C7 O6 -78(2) . . . . ?
Nd1 O5 C7 C8 101.4(19) . . . . ?
C13 C8 C7 O6 12.1(14) . . . . ?
C9 C8 C7 O6 -167.3(9) . . . . ?
C13 C8 C7 O5 -167.3(10) . . . . ?
C9 C8 C7 O5 13.4(13) . . . . ?
Nd1 O1 C21 O2 -54.5(13) . . . . ?
Nd1 O1 C21 C22 125.2(7) . . . . ?
Nd1 O2 C21 O1 28.7(17) 3_666 . . . ?
Nd1 O2 C21 C22 -151.0(8) 3_666 . . . ?
C3 O8 C6 C4 -177.6(10) . . . . ?
O1 C21 C22 C27 1.8(13) . . . . ?
O2 C21 C22 C27 -178.5(9) . . . . ?
O1 C21 C22 C23 -178.1(10) . . . . ?
O2 C21 C22 C23 1.6(14) . . . . ?
C16 C15 C20 C19 2.4(16) . . . . ?
C14 C15 C20 C19 -177.7(11) . . . . ?
C13 C8 C9 C10 -0.1(17) . . . . ?
C7 C8 C9 C10 179.3(11) . . . . ?
C27 C22 C23 C24 0.6(18) . . . . ?
C21 C22 C23 C24 -179.5(12) . . . . ?
C20 C15 C16 C17 -1.8(16) . . . . ?
C14 C15 C16 C17 178.4(10) . . . . ?
C23 C22 C27 C26 0.5(18) . . . . ?
C21 C22 C27 C26 -179.4(12) . . . . ?
C6 O8 C3 C2 176.2(10) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C5 O9 C4 C6 178.1(11) . . . . ?
O8 C6 C4 O9 70.5(14) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C22 C27 C26 C25 -1(2) . . . . ?
C1 O7 C2 C3 -173.9(11) . . . . ?
O8 C3 C2 O7 -72.4(13) . . . . ?
C9 C8 C13 C12 0.0(18) . . . . ?
C7 C8 C13 C12 -179.4(11) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C27 C26 C25 C24 -1(3) . . . . ?
C12 C11 C10 C9 -2(3) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C15 C20 C19 C18 -1(2) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C2 O7 C1 C5 -66.2(17) . . . 3_756 ?
C8 C13 C12 C11 -1(2) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C4 O9 C5 C1 71.3(18) . . . 3_756 ?

_refine_diff_density_max         2.334
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.165



####################################################################### 
# 
# 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_crystal1
_database_code_depnum_ccdc_archive 'CCDC 2080971'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim' 'University of Bucharest'
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-04-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H46 O16 Tb2, C12 H24 O6'
_chemical_formula_sum            'C58 H70 O22 Tb2'
_chemical_formula_weight         1436.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H10 O12 Tb1'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8516(2)
_cell_length_b                   12.2547(3)
_cell_length_c                   13.9649(3)
_cell_angle_alpha                107.133(2)
_cell_angle_beta                 102.977(2)
_cell_angle_gamma                102.315(2)
_cell_volume                     1497.64(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1570
_cell_measurement_theta_min      2.2920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16368
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.802
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  48.00   0.50    1.46    --   -4.71  37.00 -60.00  130
  2  ω     -9.00  68.00   0.50    1.46    --    5.49  57.00-150.00  154
  3  ω    -17.00  55.00   0.50    1.46    --   -4.71  37.00-180.00  144
  4  ω    -57.00   7.00   0.50    1.46    --   -4.71 -37.00 -30.00  128
  5  ω    -23.00   2.00   0.50    1.46    --   -4.71 -99.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008330000
_diffrn_orient_matrix_UB_12      0.0301425000
_diffrn_orient_matrix_UB_13      0.0520741000
_diffrn_orient_matrix_UB_21      0.0214864000
_diffrn_orient_matrix_UB_22      -0.0453878000
_diffrn_orient_matrix_UB_23      0.0156605000
_diffrn_orient_matrix_UB_31      0.0744108000
_diffrn_orient_matrix_UB_32      0.0326008000
_diffrn_orient_matrix_UB_33      0.0127945000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6488
_reflns_number_total             7234
_reflns_odcompleteness_completeness 98.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7234
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.035
_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)+(0.0319P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O10-H10
 0.85 with sigma of 0.01
 Tb1-H10
 3.072353 with sigma of 0.02
 C7-H10
 1.897786 with sigma of 0.02
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C1(H1A,H1B), C5(H5A,H5B), C4(H4A,H4B), C2(H2A,H2B),
 C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C29(H29), C15(H15), C22(H22), C11(H11), C27(H27), C18(H18),
 C28(H28), C26(H26), C20(H20), C21(H21), C13(H13), C19(H19), C14(H14), C12(H12)
3.d 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
Tb1 Tb 0.23972(2) 0.50358(2) 0.49378(2) 0.02777(6) Uani 1 1 d D . . . .
O2 O 0.0747(2) 0.29826(19) 0.40848(19) 0.0358(5) Uani 1 1 d . . . . .
O5 O 0.0964(3) 0.4854(2) 0.60200(19) 0.0411(6) Uani 1 1 d . . . . .
O1W O 0.1938(3) 0.6949(2) 0.55622(19) 0.0382(6) Uani 1 1 d . . . . .
H1WA H 0.257971 0.739353 0.615629 0.057 Uiso 1 1 d R U . . .
H1WB H 0.112702 0.684824 0.570346 0.057 Uiso 1 1 d R U . . .
O4 O 0.5673(2) 0.4128(2) 0.35132(18) 0.0390(6) Uani 1 1 d . . . . .
O6 O -0.0946(3) 0.4869(2) 0.66005(18) 0.0394(6) Uani 1 1 d . . . . .
O1 O 0.2761(3) 0.3211(2) 0.5296(2) 0.0423(6) Uani 1 1 d . . . . .
O10 O 0.4181(3) 0.6640(2) 0.4655(2) 0.0443(6) Uani 1 1 d D . . . .
H10 H 0.5085(12) 0.671(3) 0.484(3) 0.066 Uiso 1 1 d D U . . .
O3 O 0.3606(3) 0.4119(2) 0.3873(2) 0.0483(7) Uani 1 1 d . . . . .
O7 O 0.3864(4) 0.8846(3) 0.7224(2) 0.0667(9) Uani 1 1 d . . . . .
C9 C 0.4301(3) 0.3823(3) 0.3252(3) 0.0313(7) Uani 1 1 d . . . . .
C23 C 0.0331(3) 0.4793(3) 0.6699(2) 0.0288(7) Uani 1 1 d . . . . .
C10 C 0.3475(4) 0.3018(3) 0.2142(3) 0.0344(7) Uani 1 1 d . . . . .
C24 C 0.1102(4) 0.4601(3) 0.7664(2) 0.0311(7) Uani 1 1 d . . . . .
C16 C 0.1607(4) 0.2547(3) 0.4567(3) 0.0348(7) Uani 1 1 d . . . . .
C17 C 0.1261(4) 0.1212(3) 0.4244(3) 0.0402(8) Uani 1 1 d . . . . .
O8 O 0.6301(4) 1.1200(3) 0.8470(3) 0.0837(12) Uani 1 1 d . . . . .
C25 C 0.0409(4) 0.4492(4) 0.8403(3) 0.0465(9) Uani 1 1 d . . . . .
H25 H -0.053451 0.455038 0.830692 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2489(4) 0.4491(4) 0.7814(3) 0.0507(10) Uani 1 1 d . . . . .
H29 H 0.295514 0.454040 0.731187 0.061 Uiso 1 1 calc R U . . .
O9 O 0.7314(5) 1.1354(3) 1.0591(3) 0.0850(13) Uani 1 1 d . . . . .
C7 C 0.3891(4) 0.7224(4) 0.3916(3) 0.0513(10) Uani 1 1 d D . . . .
H7A H 0.456906 0.802614 0.420170 0.062 Uiso 1 1 calc R U . . .
H7B H 0.291107 0.729452 0.381823 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4196(4) 0.2784(4) 0.1400(3) 0.0490(10) Uani 1 1 d . . . . .
H15 H 0.518838 0.316899 0.158037 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1958(5) 0.0707(4) 0.4903(4) 0.0514(10) Uani 1 1 d . . . . .
H22 H 0.266677 0.119864 0.553811 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1989(4) 0.2448(4) 0.1852(3) 0.0546(11) Uani 1 1 d . . . . .
H11 H 0.148447 0.261546 0.233909 0.065 Uiso 1 1 calc R U . . .
C27 C 0.2500(5) 0.4222(5) 0.9442(4) 0.0673(13) Uani 1 1 d . . . . .
H27 H 0.297634 0.411215 1.004526 0.081 Uiso 1 1 calc R U . . .
C18 C 0.0219(6) 0.0461(4) 0.3298(4) 0.0581(12) Uani 1 1 d . . . . .
H18 H -0.025649 0.078310 0.284711 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3199(5) 0.4310(5) 0.8700(4) 0.0690(14) Uani 1 1 d . . . . .
H28 H 0.414036 0.424647 0.879712 0.083 Uiso 1 1 calc R U . . .
C8 C 0.4025(5) 0.6568(5) 0.2874(4) 0.0671(13) Uani 1 1 d . . . . .
H8A H 0.377919 0.697269 0.239743 0.101 Uiso 1 1 calc R U . . .
H8B H 0.337254 0.576678 0.259488 0.101 Uiso 1 1 calc R U . . .
H8C H 0.501075 0.654120 0.295914 0.101 Uiso 1 1 calc R U . . .
C26 C 0.1112(5) 0.4297(4) 0.9286(3) 0.0595(12) Uani 1 1 d . . . . .
H26 H 0.063379 0.421706 0.977561 0.071 Uiso 1 1 calc R U . . .
C20 C 0.0584(6) -0.1250(4) 0.3682(5) 0.0741(15) Uani 1 1 d . . . . .
H20 H 0.036208 -0.207651 0.349235 0.089 Uiso 1 1 calc R U . . .
C21 C 0.1604(6) -0.0517(4) 0.4617(4) 0.0680(13) Uani 1 1 d . . . . .
H21 H 0.206552 -0.084695 0.506655 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1992(6) 0.1397(4) 0.0124(4) 0.0674(14) Uani 1 1 d . . . . .
H13 H 0.149554 0.083622 -0.054960 0.081 Uiso 1 1 calc R U . . .
C6 C 0.7361(5) 1.1744(4) 1.1650(4) 0.0598(12) Uani 1 1 d . . . . .
H6A H 0.703927 1.245261 1.182559 0.072 Uiso 1 1 calc R U . . .
H6B H 0.834622 1.193362 1.210604 0.072 Uiso 1 1 calc R U . . .
C19 C -0.0116(7) -0.0769(4) 0.3022(4) 0.0784(17) Uani 1 1 d . . . . .
H19 H -0.081721 -0.127044 0.238608 0.094 Uiso 1 1 calc R U . . .
C14 C 0.3438(6) 0.1968(4) 0.0378(3) 0.0668(14) Uani 1 1 d . . . . .
H14 H 0.392066 0.181828 -0.012533 0.080 Uiso 1 1 calc R U . . .
C1 C 0.3655(6) 0.9278(4) 0.8224(4) 0.0662(13) Uani 1 1 d . . . . .
H1A H 0.323395 0.993168 0.826944 0.079 Uiso 1 1 calc R U . . .
H1B H 0.458351 0.957105 0.877710 0.079 Uiso 1 1 calc R U . . .
C12 C 0.1258(5) 0.1635(5) 0.0847(4) 0.0713(15) Uani 1 1 d . . . . .
H12 H 0.026431 0.124831 0.065967 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7810(6) 1.2275(4) 1.0224(4) 0.0727(16) Uani 1 1 d . . . . .
H5A H 0.879828 1.275730 1.065481 0.087 Uiso 1 1 calc R U . . .
H5B H 0.718525 1.279025 1.025744 0.087 Uiso 1 1 calc R U . . .
C4 C 0.7768(6) 1.1694(5) 0.9114(4) 0.0838(18) Uani 1 1 d . . . . .
H4A H 0.828796 1.227977 0.888001 0.101 Uiso 1 1 calc R U . . .
H4B H 0.823827 1.106859 0.906500 0.101 Uiso 1 1 calc R U . . .
C2 C 0.4754(9) 0.9658(7) 0.6944(5) 0.146(4) Uani 1 1 d . . . . .
H2A H 0.477361 0.921411 0.624826 0.175 Uiso 1 1 calc R U . . .
H2B H 0.423421 1.022811 0.685503 0.175 Uiso 1 1 calc R U . . .
C3 C 0.6134(8) 1.0307(6) 0.7494(5) 0.117(3) Uani 1 1 d . . . . .
H3A H 0.655279 1.069215 0.706786 0.140 Uiso 1 1 calc R U . . .
H3B H 0.668555 0.977193 0.763238 0.140 Uiso 1 1 calc R U . . .


_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 O2 2.452(2) . ?
Tb1 O5 2.313(2) . ?
Tb1 O1W 2.426(2) . ?
Tb1 O4 2.315(2) 2_666 ?
Tb1 O6 2.347(2) 2_566 ?
Tb1 O1 2.510(3) . ?
Tb1 O10 2.531(2) . ?
Tb1 O3 2.296(3) . ?
Tb1 C16 2.838(3) . ?
O2 C16 1.266(4) . ?
O5 C23 1.257(4) . ?
O1W H1WA 0.8579 . ?
O1W H1WB 0.8580 . ?
O4 C9 1.258(4) . ?
O6 C23 1.262(4) . ?
O1 C16 1.260(4) . ?
O10 H10 0.849(9) . ?
O10 C7 1.430(5) . ?
O3 C9 1.242(4) . ?
O7 C1 1.418(5) . ?
O7 C2 1.388(7) . ?
C9 C10 1.493(4) . ?
C23 C24 1.500(5) . ?
C10 C15 1.379(5) . ?
C10 C11 1.388(5) . ?
C24 C25 1.381(5) . ?
C24 C29 1.376(5) . ?
C16 C17 1.501(5) . ?
C17 C22 1.391(6) . ?
C17 C18 1.385(6) . ?
O8 C4 1.409(6) . ?
O8 C3 1.424(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.382(6) . ?
O9 C6 1.400(6) . ?
O9 C5 1.412(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.492(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.399(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.376(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(6) . ?
C27 C26 1.363(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(6) . ?
C28 H28 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.362(7) . ?
C20 C19 1.372(8) . ?
C21 H21 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.359(7) . ?
C13 C12 1.369(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C1 1.509(6) 2_677 ?
C19 H19 0.9300 . ?
C14 H14 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C12 H12 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.491(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.335(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
O2 Tb1 O1 52.68(8) . . ?
O2 Tb1 O10 143.45(9) . . ?
O2 Tb1 C16 26.43(9) . . ?
O5 Tb1 O2 75.32(8) . . ?
O5 Tb1 O1W 73.85(9) . . ?
O5 Tb1 O4 84.83(8) . 2_666 ?
O5 Tb1 O6 107.99(9) . 2_566 ?
O5 Tb1 O1 78.49(9) . . ?
O5 Tb1 O10 139.70(9) . . ?
O5 Tb1 C16 77.10(9) . . ?
O1W Tb1 O2 131.82(8) . . ?
O1W Tb1 O1 147.83(9) . . ?
O1W Tb1 O10 69.35(8) . . ?
O1W Tb1 C16 149.21(9) . . ?
O4 Tb1 O2 129.48(9) 2_666 . ?
O4 Tb1 O1W 83.17(9) 2_666 . ?
O4 Tb1 O6 151.90(9) 2_666 2_566 ?
O4 Tb1 O1 78.23(8) 2_666 . ?
O4 Tb1 O10 75.17(9) 2_666 . ?
O4 Tb1 C16 104.28(10) 2_666 . ?
O6 Tb1 O2 78.52(8) 2_566 . ?
O6 Tb1 O1W 76.94(9) 2_566 . ?
O6 Tb1 O1 128.09(8) 2_566 . ?
O6 Tb1 O10 79.32(8) 2_566 . ?
O6 Tb1 C16 102.95(10) 2_566 . ?
O1 Tb1 O10 128.95(9) . . ?
O1 Tb1 C16 26.36(9) . . ?
O10 Tb1 C16 141.38(10) . . ?
O3 Tb1 O2 77.78(8) . . ?
O3 Tb1 O5 146.56(10) . . ?
O3 Tb1 O1W 139.59(9) . . ?
O3 Tb1 O4 97.43(9) . 2_666 ?
O3 Tb1 O6 85.46(10) . 2_566 ?
O3 Tb1 O1 69.46(10) . . ?
O3 Tb1 O10 71.80(9) . . ?
O3 Tb1 C16 69.99(10) . . ?
C16 O2 Tb1 94.05(19) . . ?
C23 O5 Tb1 172.9(2) . . ?
Tb1 O1W H1WA 109.7 . . ?
Tb1 O1W H1WB 109.8 . . ?
H1WA O1W H1WB 104.1 . . ?
C9 O4 Tb1 137.1(2) . 2_666 ?
C23 O6 Tb1 122.2(2) . 2_566 ?
C16 O1 Tb1 91.5(2) . . ?
Tb1 O10 H10 119.3(14) . . ?
C7 O10 Tb1 127.9(2) . . ?
C7 O10 H10 109.4(14) . . ?
C9 O3 Tb1 167.6(3) . . ?
C2 O7 C1 117.1(4) . . ?
O4 C9 C10 117.7(3) . . ?
O3 C9 O4 123.7(3) . . ?
O3 C9 C10 118.6(3) . . ?
O5 C23 O6 122.8(3) . . ?
O5 C23 C24 119.3(3) . . ?
O6 C23 C24 117.9(3) . . ?
C15 C10 C9 120.2(3) . . ?
C15 C10 C11 119.0(3) . . ?
C11 C10 C9 120.7(3) . . ?
C25 C24 C23 120.3(3) . . ?
C29 C24 C23 120.9(3) . . ?
C29 C24 C25 118.8(3) . . ?
O2 C16 Tb1 59.52(16) . . ?
O2 C16 C17 119.3(3) . . ?
O1 C16 Tb1 62.15(17) . . ?
O1 C16 O2 121.3(3) . . ?
O1 C16 C17 119.4(3) . . ?
C17 C16 Tb1 172.3(2) . . ?
C22 C17 C16 120.5(3) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 C22 118.7(4) . . ?
C4 O8 C3 112.2(5) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C29 H29 119.5 . . ?
C24 C29 C28 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C6 O9 C5 114.9(4) . . ?
O10 C7 H7A 109.1 . . ?
O10 C7 H7B 109.1 . . ?
O10 C7 C8 112.5(4) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C10 C15 H15 119.9 . . ?
C10 C15 C14 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.7(5) . . ?
C20 C21 H21 119.6 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
O9 C6 H6A 110.5 . . ?
O9 C6 H6B 110.5 . . ?
O9 C6 C1 105.9(4) . 2_677 ?
H6A C6 H6B 108.7 . . ?
C1 C6 H6A 110.5 2_677 . ?
C1 C6 H6B 110.5 2_677 . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
O7 C1 C6 107.8(3) . 2_677 ?
O7 C1 H1A 110.1 . . ?
O7 C1 H1B 110.1 . . ?
C6 C1 H1A 110.1 2_677 . ?
C6 C1 H1B 110.1 2_677 . ?
H1A C1 H1B 108.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
O9 C5 H5A 110.2 . . ?
O9 C5 H5B 110.2 . . ?
O9 C5 C4 107.4(4) . . ?
H5A C5 H5B 108.5 . . ?
C4 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
O8 C4 C5 109.0(5) . . ?
O8 C4 H4A 109.9 . . ?
O8 C4 H4B 109.9 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
O7 C2 H2A 105.9 . . ?
O7 C2 H2B 105.9 . . ?
H2A C2 H2B 106.2 . . ?
C3 C2 O7 125.7(8) . . ?
C3 C2 H2A 105.9 . . ?
C3 C2 H2B 105.9 . . ?
O8 C3 H3A 108.7 . . ?
O8 C3 H3B 108.7 . . ?
C2 C3 O8 114.4(7) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?

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 O2 C16 O1 7.2(3) . . . . ?
Tb1 O2 C16 C17 -171.2(3) . . . . ?
Tb1 O4 C9 O3 13.0(6) 2_666 . . . ?
Tb1 O4 C9 C10 -164.2(2) 2_666 . . . ?
Tb1 O6 C23 O5 5.6(4) 2_566 . . . ?
Tb1 O6 C23 C24 -173.35(19) 2_566 . . . ?
Tb1 O1 C16 O2 -7.0(3) . . . . ?
Tb1 O1 C16 C17 171.4(3) . . . . ?
Tb1 O10 C7 C8 -88.3(4) . . . . ?
Tb1 O3 C9 O4 84.6(12) . . . . ?
Tb1 O3 C9 C10 -98.2(11) . . . . ?
O2 C16 C17 C22 -164.1(4) . . . . ?
O2 C16 C17 C18 14.4(5) . . . . ?
O5 C23 C24 C25 -177.9(3) . . . . ?
O5 C23 C24 C29 0.1(5) . . . . ?
O4 C9 C10 C15 -10.2(5) . . . . ?
O4 C9 C10 C11 166.5(4) . . . . ?
O6 C23 C24 C25 1.1(5) . . . . ?
O6 C23 C24 C29 179.0(3) . . . . ?
O1 C16 C17 C22 17.4(5) . . . . ?
O1 C16 C17 C18 -164.1(4) . . . . ?
O3 C9 C10 C15 172.4(4) . . . . ?
O3 C9 C10 C11 -10.8(5) . . . . ?
O7 C2 C3 O8 -68.2(13) . . . . ?
C9 C10 C15 C14 175.8(4) . . . . ?
C9 C10 C11 C12 -175.0(4) . . . . ?
C23 C24 C25 C26 179.1(4) . . . . ?
C23 C24 C29 C28 -179.7(4) . . . . ?
C10 C15 C14 C13 -0.9(8) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C24 C29 C28 C27 0.8(8) . . . . ?
C16 C17 C22 C21 178.0(4) . . . . ?
C16 C17 C18 C19 -178.4(5) . . . . ?
C17 C22 C21 C20 0.9(7) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C25 C24 C29 C28 -1.8(6) . . . . ?
C29 C24 C25 C26 1.1(6) . . . . ?
O9 C5 C4 O8 71.4(6) . . . . ?
C15 C10 C11 C12 1.9(7) . . . . ?
C22 C17 C18 C19 0.1(7) . . . . ?
C11 C10 C15 C14 -1.0(7) . . . . ?
C18 C17 C22 C21 -0.5(7) . . . . ?
C28 C27 C26 C25 -1.7(8) . . . . ?
C26 C27 C28 C29 1.0(8) . . . . ?
C21 C20 C19 C18 0.5(9) . . . . ?
C6 O9 C5 C4 176.6(5) . . . . ?
C19 C20 C21 C22 -0.9(8) . . . . ?
C14 C13 C12 C11 -1.2(9) . . . . ?
C1 O7 C2 C3 56.2(12) . . . . ?
C12 C13 C14 C15 2.0(9) . . . . ?
C5 O9 C6 C1 161.1(5) . . . 2_677 ?
C4 O8 C3 C2 168.1(7) . . . . ?
C2 O7 C1 C6 179.0(6) . . . 2_677 ?
C3 O8 C4 C5 -160.3(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 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.744
