# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_2D_Y_SDBA
_database_code_depnum_ccdc_archive 'CCDC 2165648'
loop_
_audit_author_name
_audit_author_address
'Nikos Panagiotou'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2022-04-10 deposited with the CCDC.	2022-06-10 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         'C28 H16 N O22 S2 Y3'
_chemical_formula_sum            'C28 H16 N O22 S2 Y3'
_chemical_formula_weight         1049.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   29.2324(8)
_cell_length_b                   18.4407(8)
_cell_length_c                   14.6302(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.299(3)
_cell_angle_gamma                90
_cell_volume                     7642.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    6866
_cell_measurement_theta_min      4.4720
_cell_measurement_theta_max      72.9510

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.912
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    3.885
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.319
_oxdiff_exptl_absorpt_empirical_full_max 3.851
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            14335
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.828
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_full        66.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6989
_reflns_number_gt                4431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_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_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1879P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6989
_refine_ls_number_parameters     262
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2814
_refine_ls_wR_factor_gt          0.2560
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.071
_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
C1 C 0.4249(3) 0.3646(6) 0.1934(5) 0.063(2) Uani 1 1 d . . . . .
C2 C 0.4002(2) 0.3168(5) 0.2465(5) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.4218(3) 0.2584(6) 0.2934(6) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.453073 0.246948 0.290041 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3547(3) 0.3308(6) 0.2506(7) 0.086(3) Uani 1 1 d . . . . .
H4 H 0.338370 0.370647 0.216118 0.103 Uiso 1 1 calc R U . . .
C5 C 0.3994(3) 0.2140(6) 0.3469(6) 0.077(3) Uani 1 1 d . . . . .
H5 H 0.415054 0.172888 0.379272 0.092 Uiso 1 1 calc R U . . .
C6 C 0.3317(3) 0.2878(7) 0.3045(7) 0.087(3) Uani 1 1 d . . . . .
H6 H 0.300372 0.298809 0.307417 0.105 Uiso 1 1 calc R U . . .
C7 C 0.3545(2) 0.2311(5) 0.3518(4) 0.057(2) Uani 1 1 d . . . . .
C8 C 0.2711(2) 0.1582(5) 0.3435(5) 0.062(2) Uani 1 1 d . . . . .
C9 C 0.2315(3) 0.1915(5) 0.3595(5) 0.066(2) Uani 1 1 d . . . . .
H9 H 0.233485 0.224830 0.409846 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2687(3) 0.1132(6) 0.2674(5) 0.068(2) Uani 1 1 d . . . . .
H10 H 0.296401 0.090867 0.257862 0.081 Uiso 1 1 calc R U . . .
C11 C 0.1882(2) 0.1734(5) 0.2975(5) 0.065(2) Uani 1 1 d . . . . .
H11 H 0.159780 0.190737 0.310228 0.077 Uiso 1 1 calc R U . . .
C12 C 0.2263(3) 0.1010(5) 0.2062(5) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.224541 0.070764 0.152933 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1857(2) 0.1321(5) 0.2204(5) 0.058(2) Uani 1 1 d . . . . .
C14 C 0.1386(2) 0.1158(6) 0.1524(5) 0.065(2) Uani 1 1 d . . . . .
N1 N 0.5556(5) 0.500000 0.3279(9) 0.134(7) Uani 1 2 d DS T P . .
O1 O 0.56404(18) 0.500000 0.1108(4) 0.0455(16) Uani 1 2 d S T P . .
O2 O 0.54157(13) 0.4039(3) -0.0119(3) 0.0436(11) Uani 1 1 d . . . . .
O3 O 0.48135(18) 0.500000 0.1340(4) 0.0450(15) Uani 1 2 d S T P . .
O4 O 0.46828(17) 0.3515(4) 0.2008(4) 0.0763(19) Uani 1 1 d . . . . .
O5 O 0.40111(18) 0.4145(4) 0.1417(4) 0.0668(15) Uani 1 1 d . . . . .
O6 O 0.35298(19) 0.1104(4) 0.4450(4) 0.0771(17) Uani 1 1 d . U . . .
O7 O 0.31827(18) 0.2217(4) 0.4971(3) 0.0801(19) Uani 1 1 d . U . . .
O8 O 0.13952(17) 0.0806(4) 0.0795(3) 0.0657(15) Uani 1 1 d . . . . .
O9 O 0.10245(16) 0.1409(4) 0.1729(4) 0.0653(15) Uani 1 1 d . . . . .
O10 O 0.5179(2) 0.2768(4) 0.0795(6) 0.100(2) Uani 1 1 d . . . . .
O11 O 0.6727(2) 0.500000 -0.0499(5) 0.076(3) Uani 1 2 d S T P . .
O12 O 0.5514(2) 0.4367(5) 0.2853(4) 0.083(2) Uani 1 1 d . . . . .
O13 O 0.5668(7) 0.500000 0.4260(10) 0.231(11) Uani 1 2 d DS T P . .
S1 S 0.32661(6) 0.17745(15) 0.42191(12) 0.0679(6) Uani 1 1 d . U . . .
Y1 Y 0.52497(2) 0.39723(5) 0.13218(4) 0.0582(3) Uani 1 1 d . . . . .
Y2 Y 0.59313(3) 0.500000 -0.02738(5) 0.0539(3) Uani 1 2 d S T P . .


_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
C1 O4 1.268(9) . ?
C1 O5 1.282(10) . ?
C1 C2 1.477(11) . ?
C2 C3 1.347(13) . ?
C2 C4 1.371(11) . ?
C3 C5 1.403(12) . ?
C3 H3 0.9500 . ?
C4 C6 1.401(12) . ?
C4 H4 0.9500 . ?
C5 C7 1.366(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.339(12) . ?
C6 H6 0.9500 . ?
C7 S1 1.764(7) . ?
C8 C10 1.376(11) . ?
C8 C9 1.381(11) . ?
C8 S1 1.775(7) . ?
C9 C11 1.405(10) . ?
C9 H9 0.9500 . ?
C10 C12 1.356(10) . ?
C10 H10 0.9500 . ?
C11 C13 1.348(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.516(9) . ?
C14 O8 1.253(9) . ?
C14 O9 1.256(9) . ?
N1 O12 1.315(8) . ?
N1 O12 1.315(8) 6_565 ?
N1 O13 1.392(14) . ?
O1 Y1 2.273(3) 6_565 ?
O1 Y1 2.274(3) . ?
O1 Y2 2.379(5) . ?
O2 Y1 2.281(4) . ?
O2 Y1 2.281(4) 2_655 ?
O2 Y2 2.373(4) . ?
O3 Y1 2.288(3) . ?
O3 Y1 2.288(3) 6_565 ?
O3 Y2 2.344(5) 5_665 ?
O4 Y1 2.300(5) . ?
O5 Y2 2.335(6) 5_665 ?
O6 S1 1.451(7) . ?
O7 S1 1.438(6) . ?
O8 Y2 2.334(5) 3_445 ?
O9 Y1 2.305(5) 8_455 ?
O10 Y1 2.343(8) . ?
O11 Y2 2.429(7) . ?
O12 Y1 2.300(6) . ?
Y1 Y1 3.7815(12) 2_655 ?
Y1 Y1 3.7902(17) 6_565 ?
Y1 Y2 3.9048(9) 5_665 ?
Y1 Y2 3.9124(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
O4 C1 O5 125.0(8) . . ?
O4 C1 C2 116.7(8) . . ?
O5 C1 C2 118.3(7) . . ?
C3 C2 C4 117.8(8) . . ?
C3 C2 C1 121.1(7) . . ?
C4 C2 C1 121.1(8) . . ?
C2 C3 C5 121.6(7) . . ?
C2 C3 H3 119.2 . . ?
C5 C3 H3 119.2 . . ?
C2 C4 C6 121.5(9) . . ?
C2 C4 H4 119.2 . . ?
C6 C4 H4 119.2 . . ?
C7 C5 C3 118.8(9) . . ?
C7 C5 H5 120.6 . . ?
C3 C5 H5 120.6 . . ?
C7 C6 C4 119.1(7) . . ?
C7 C6 H6 120.4 . . ?
C4 C6 H6 120.4 . . ?
C6 C7 C5 121.0(8) . . ?
C6 C7 S1 119.7(5) . . ?
C5 C7 S1 119.3(7) . . ?
C10 C8 C9 121.8(7) . . ?
C10 C8 S1 120.0(6) . . ?
C9 C8 S1 118.2(6) . . ?
C8 C9 C11 116.4(8) . . ?
C8 C9 H9 121.8 . . ?
C11 C9 H9 121.8 . . ?
C12 C10 C8 119.4(8) . . ?
C12 C10 H10 120.3 . . ?
C8 C10 H10 120.3 . . ?
C13 C11 C9 121.9(7) . . ?
C13 C11 H11 119.0 . . ?
C9 C11 H11 119.0 . . ?
C10 C12 C13 120.8(8) . . ?
C10 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C11 C13 C12 119.3(7) . . ?
C11 C13 C14 120.9(7) . . ?
C12 C13 C14 119.6(7) . . ?
O8 C14 O9 126.1(7) . . ?
O8 C14 C13 117.0(6) . . ?
O9 C14 C13 116.8(7) . . ?
O12 N1 O12 125.3(11) . 6_565 ?
O12 N1 O13 117.3(6) . . ?
O12 N1 O13 117.3(6) 6_565 . ?
Y1 O1 Y1 112.9(2) 6_565 . ?
Y1 O1 Y2 114.44(15) 6_565 . ?
Y1 O1 Y2 114.44(15) . . ?
Y1 O2 Y1 111.98(16) . 2_655 ?
Y1 O2 Y2 114.42(17) . . ?
Y1 O2 Y2 114.06(18) 2_655 . ?
Y1 O3 Y1 111.8(2) . 6_565 ?
Y1 O3 Y2 114.89(14) . 5_665 ?
Y1 O3 Y2 114.89(14) 6_565 5_665 ?
C1 O4 Y1 134.9(6) . . ?
C1 O5 Y2 141.5(5) . 5_665 ?
C14 O8 Y2 140.2(5) . 3_445 ?
C14 O9 Y1 131.1(6) . 8_455 ?
N1 O12 Y1 135.4(7) . . ?
O7 S1 O6 119.1(4) . . ?
O7 S1 C7 108.5(4) . . ?
O6 S1 C7 108.5(4) . . ?
O7 S1 C8 107.9(4) . . ?
O6 S1 C8 109.2(4) . . ?
C7 S1 C8 102.5(3) . . ?
O1 Y1 O2 66.38(18) . . ?
O1 Y1 O2 102.17(18) . 2_655 ?
O2 Y1 O2 67.65(16) . 2_655 ?
O1 Y1 O3 67.14(16) . . ?
O2 Y1 O3 102.28(18) . . ?
O2 Y1 O3 65.97(18) 2_655 . ?
O1 Y1 O12 79.1(2) . . ?
O2 Y1 O12 141.9(2) . . ?
O2 Y1 O12 138.73(19) 2_655 . ?
O3 Y1 O12 77.3(2) . . ?
O1 Y1 O4 143.7(2) . . ?
O2 Y1 O4 139.86(18) . . ?
O2 Y1 O4 77.72(16) 2_655 . ?
O3 Y1 O4 80.5(2) . . ?
O12 Y1 O4 78.2(2) . . ?
O1 Y1 O9 78.16(19) . 8 ?
O2 Y1 O9 80.54(16) . 8 ?
O2 Y1 O9 144.32(17) 2_655 8 ?
O3 Y1 O9 139.9(2) . 8 ?
O12 Y1 O9 76.8(2) . 8 ?
O4 Y1 O9 122.9(2) . 8 ?
O1 Y1 O10 138.7(2) . . ?
O2 Y1 O10 76.6(2) . . ?
O2 Y1 O10 78.9(2) 2_655 . ?
O3 Y1 O10 141.7(2) . . ?
O12 Y1 O10 127.0(3) . . ?
O4 Y1 O10 77.4(3) . . ?
O9 Y1 O10 78.3(2) 8 . ?
O1 Y1 Y1 86.55(14) . 2_655 ?
O2 Y1 Y1 34.01(9) . 2_655 ?
O2 Y1 Y1 34.00(10) 2_655 2_655 ?
O3 Y1 Y1 86.36(14) . 2_655 ?
O12 Y1 Y1 161.5(2) . 2_655 ?
O4 Y1 Y1 107.99(14) . 2_655 ?
O9 Y1 Y1 111.78(13) 8 2_655 ?
O10 Y1 Y1 71.5(2) . 2_655 ?
O1 Y1 Y1 33.53(11) . 6_565 ?
O2 Y1 Y1 86.91(12) . 6_565 ?
O2 Y1 Y1 86.91(12) 2_655 6_565 ?
O3 Y1 Y1 34.09(11) . 6_565 ?
O12 Y1 Y1 71.6(2) . 6_565 ?
O4 Y1 Y1 111.50(18) . 6_565 ?
O9 Y1 Y1 107.75(17) 8 6_565 ?
O10 Y1 Y1 161.4(2) . 6_565 ?
Y1 Y1 Y1 90.0 2_655 6_565 ?
O1 Y1 Y2 88.10(12) . 5_665 ?
O2 Y1 Y2 88.86(10) . 5_665 ?
O2 Y1 Y2 33.71(12) 2_655 5_665 ?
O3 Y1 Y2 33.00(12) . 5_665 ?
O12 Y1 Y2 106.31(17) . 5_665 ?
O4 Y1 Y2 71.74(14) . 5_665 ?
O9 Y1 Y2 165.15(15) 8 5_665 ?
O10 Y1 Y2 109.44(16) . 5_665 ?
Y1 Y1 Y2 61.169(17) 2_655 5_665 ?
Y1 Y1 Y2 60.967(13) 6_565 5_665 ?
O1 Y1 Y2 33.62(13) . . ?
O2 Y1 Y2 33.52(11) . . ?
O2 Y1 Y2 88.67(10) 2_655 . ?
O3 Y1 Y2 88.47(12) . . ?
O12 Y1 Y2 109.26(18) . . ?
O4 Y1 Y2 165.08(14) . . ?
O9 Y1 Y2 71.90(14) 8 . ?
O10 Y1 Y2 106.2(2) . . ?
Y1 Y1 Y2 60.970(18) 2_655 . ?
Y1 Y1 Y2 61.026(13) 6_565 . ?
Y2 Y1 Y2 93.54(2) 5_665 . ?
O8 Y2 O8 79.2(3) 3 8 ?
O8 Y2 O5 141.03(18) 3 2_655 ?
O8 Y2 O5 85.2(2) 8 2_655 ?
O8 Y2 O5 85.2(2) 3 5_665 ?
O8 Y2 O5 141.03(18) 8 5_665 ?
O5 Y2 O5 85.0(3) 2_655 5_665 ?
O8 Y2 O3 137.41(16) 3 5_665 ?
O8 Y2 O3 137.41(16) 8 5_665 ?
O5 Y2 O3 75.08(16) 2_655 5_665 ?
O5 Y2 O3 75.08(16) 5_665 5_665 ?
O8 Y2 O2 74.81(17) 3 6_565 ?
O8 Y2 O2 133.59(16) 8 6_565 ?
O5 Y2 O2 137.08(17) 2_655 6_565 ?
O5 Y2 O2 73.97(17) 5_665 6_565 ?
O3 Y2 O2 63.65(12) 5_665 6_565 ?
O8 Y2 O2 133.59(16) 3 . ?
O8 Y2 O2 74.81(17) 8 . ?
O5 Y2 O2 73.97(17) 2_655 . ?
O5 Y2 O2 137.08(17) 5_665 . ?
O3 Y2 O2 63.65(12) 5_665 . ?
O2 Y2 O2 96.6(2) 6_565 . ?
O8 Y2 O1 72.61(16) 3 . ?
O8 Y2 O1 72.61(16) 8 . ?
O5 Y2 O1 135.48(15) 2_655 . ?
O5 Y2 O1 135.48(15) 5_665 . ?
O3 Y2 O1 95.60(19) 5_665 . ?
O2 Y2 O1 63.28(12) 6_565 . ?
O2 Y2 O1 63.28(12) . . ?
O8 Y2 O11 70.95(18) 3 . ?
O8 Y2 O11 70.95(18) 8 . ?
O5 Y2 O11 70.23(18) 2_655 . ?
O5 Y2 O11 70.23(18) 5_665 . ?
O3 Y2 O11 132.3(2) 5_665 . ?
O2 Y2 O11 131.69(10) 6_565 . ?
O2 Y2 O11 131.69(10) . . ?
O1 Y2 O11 132.1(2) . . ?
O8 Y2 Y1 152.04(13) 3 2_655 ?
O8 Y2 Y1 105.36(15) 8 2_655 ?
O5 Y2 Y1 66.68(13) 2_655 2_655 ?
O5 Y2 Y1 105.05(13) 5_665 2_655 ?
O3 Y2 Y1 32.11(6) 5_665 2_655 ?
O2 Y2 Y1 83.05(10) 6_565 2_655 ?
O2 Y2 Y1 32.24(10) . 2_655 ?
O1 Y2 Y1 82.34(11) . 2_655 ?
O11 Y2 Y1 136.91(13) . 2_655 ?
O8 Y2 Y1 105.36(15) 3 5_665 ?
O8 Y2 Y1 152.04(13) 8 5_665 ?
O5 Y2 Y1 105.05(13) 2_655 5_665 ?
O5 Y2 Y1 66.68(13) 5_665 5_665 ?
O3 Y2 Y1 32.11(6) 5_665 5_665 ?
O2 Y2 Y1 32.24(10) 6_565 5_665 ?
O2 Y2 Y1 83.05(10) . 5_665 ?
O1 Y2 Y1 82.34(11) . 5_665 ?
O11 Y2 Y1 136.91(13) . 5_665 ?
Y1 Y2 Y1 58.07(3) 2_655 5_665 ?
O8 Y2 Y1 65.72(13) 3 6_565 ?
O8 Y2 Y1 101.89(13) 8 6_565 ?
O5 Y2 Y1 153.13(13) 2_655 6_565 ?
O5 Y2 Y1 103.76(15) 5_665 6_565 ?
O3 Y2 Y1 82.59(12) 5_665 6_565 ?
O2 Y2 Y1 32.06(9) 6_565 6_565 ?
O2 Y2 Y1 82.87(10) . 6_565 ?
O1 Y2 Y1 31.94(5) . 6_565 ?
O11 Y2 Y1 136.64(13) . 6_565 ?
Y1 Y2 Y1 86.46(2) 2_655 6_565 ?
Y1 Y2 Y1 57.860(19) 5_665 6_565 ?

_refine_diff_density_max         1.616
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.155


####################################################################### 
# 
# 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_2D_Dy_SDBA
_database_code_depnum_ccdc_archive 'CCDC 2165652'
loop_
_audit_author_name
_audit_author_address
'Nikos Panagiotou'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2022-04-10 deposited with the CCDC.	2022-06-10 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         'C28 H16 Dy3 N O22 S2'
_chemical_formula_sum            'C28 H16 Dy3 N O22 S2'
_chemical_formula_weight         1270.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   29.2434(6)
_cell_length_b                   18.4984(5)
_cell_length_c                   14.4603(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.756(2)
_cell_angle_gamma                90
_cell_volume                     7598.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103.8(8)
_cell_measurement_reflns_used    6401
_cell_measurement_theta_min      6.2140
_cell_measurement_theta_max      71.8460

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             2388.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    16.448
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.439
_oxdiff_exptl_absorpt_empirical_full_max 2.797
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103.8(8)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            14568
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.864
_diffrn_reflns_theta_max         66.983
_diffrn_reflns_theta_full        66.983
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7010
_reflns_number_gt                5841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_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_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1012P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6997
_refine_ls_number_parameters     262
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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
C1 C 0.13943(18) 0.3854(4) 1.1494(4) 0.0574(14) Uani 1 1 d . . . . .
C2 C 0.18589(17) 0.3706(3) 1.2204(4) 0.0537(12) Uani 1 1 d . . . . .
C3 C 0.2266(2) 0.4015(3) 1.2054(4) 0.0585(13) Uani 1 1 d . . . . .
H3 H 0.225114 0.429730 1.151495 0.070 Uiso 1 1 calc R U . . .
C4 C 0.18818(19) 0.3277(4) 1.3001(4) 0.0621(14) Uani 1 1 d . . . . .
H4 H 0.160746 0.307827 1.311034 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2691(2) 0.3913(4) 1.2685(4) 0.0636(15) Uani 1 1 d . . . . .
H5 H 0.296139 0.413839 1.259536 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2309(2) 0.3143(4) 1.3635(4) 0.0636(15) Uani 1 1 d . . . . .
H6 H 0.232705 0.284639 1.416168 0.076 Uiso 1 1 calc R U . . .
C7 C 0.27086(18) 0.3466(4) 1.3459(4) 0.0589(13) Uani 1 1 d . . . . .
C8 C 0.35405(17) 0.2722(4) 1.3548(4) 0.0560(13) Uani 1 1 d . . . . .
C9 C 0.3315(2) 0.2121(5) 1.3107(5) 0.0772(19) Uani 1 1 d . . . . .
H9 H 0.301189 0.200875 1.315785 0.093 Uiso 1 1 calc R U . . .
C10 C 0.3994(2) 0.2904(4) 1.3501(5) 0.0698(16) Uani 1 1 d . . . . .
H10 H 0.414145 0.331580 1.380057 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3546(2) 0.1684(5) 1.2586(6) 0.080(2) Uani 1 1 d . . . . .
H11 H 0.339422 0.127839 1.227546 0.096 Uiso 1 1 calc R U . . .
C12 C 0.4222(2) 0.2439(5) 1.2979(5) 0.0744(19) Uani 1 1 d . . . . .
H12 H 0.452982 0.254102 1.294765 0.089 Uiso 1 1 calc R U . . .
C13 C 0.09959(19) 0.6847(4) 0.7477(4) 0.0590(13) Uani 1 1 d . . . . .
C14 C 0.0744(2) 0.6354(4) 0.8030(4) 0.0649(15) Uani 1 1 d . . . . .
N1 N 0.0557(7) 0.500000 1.3324(9) 0.161(6) Uani 1 2 d DS TU P . .
O1 O 0.01817(15) 0.500000 0.8586(3) 0.0432(10) Uani 1 2 d S T P . .
O2 O 0.06519(15) 0.500000 1.1149(3) 0.0440(10) Uani 1 2 d S T P . .
O3 O 0.04156(11) 0.40517(19) 0.9874(2) 0.0461(7) Uani 1 1 d . . . . .
O4 O 0.10283(13) 0.3587(3) 1.1722(3) 0.0651(10) Uani 1 1 d . . . . .
O5 O 0.14042(13) 0.5796(3) 1.0768(3) 0.0602(9) Uani 1 1 d . . . . .
O6 O 0.31776(14) 0.2853(3) 1.5021(3) 0.0747(13) Uani 1 1 d . . . . .
O7 O 0.35210(15) 0.3942(3) 1.4464(3) 0.0735(12) Uani 1 1 d . . . . .
O8 O 0.09874(14) 0.5874(3) 0.8538(3) 0.0634(10) Uani 1 1 d . . . . .
O9 O -0.03168(14) 0.3514(3) 1.2044(3) 0.0748(13) Uani 1 1 d . . . . .
O10 O 0.05291(18) 0.4301(4) 1.2922(3) 0.0973(19) Uani 1 1 d . U . . .
O11 O 0.1731(2) 0.500000 0.9413(4) 0.0677(15) Uani 1 2 d S T P . .
O12 O 0.01755(18) 0.2764(3) 1.0811(5) 0.0923(16) Uani 1 1 d . . . . .
O13 O 0.0694(11) 0.500000 1.4318(10) 0.332(14) Uani 1 2 d DS TU P . .
S1 S 0.32579(4) 0.32784(10) 1.42458(9) 0.0611(3) Uani 1 1 d . . . . .
Dy1 Dy 0.09387(2) 0.500000 0.96868(3) 0.04973(14) Uani 1 2 d S T P . .
Dy2 Dy 0.02526(2) 0.39683(2) 1.13439(2) 0.05445(13) 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
C1 O5 1.241(7) 6_565 ?
C1 O4 1.291(7) . ?
C1 C2 1.520(6) . ?
C2 C3 1.385(8) . ?
C2 C4 1.387(8) . ?
C3 C5 1.368(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.384(8) . ?
C4 H4 0.9300 . ?
C5 C7 1.382(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(9) . ?
C6 H6 0.9300 . ?
C7 S1 1.768(5) . ?
C8 C9 1.370(10) . ?
C8 C10 1.384(8) . ?
C8 S1 1.777(6) . ?
C9 C11 1.386(10) . ?
C9 H9 0.9300 . ?
C10 C12 1.414(9) . ?
C10 H10 0.9300 . ?
C11 C13 1.399(8) 4_547 ?
C11 H11 0.9300 . ?
C12 C13 1.357(10) 4_547 ?
C12 H12 0.9300 . ?
C13 C14 1.515(8) . ?
C14 O9 1.254(7) 5_567 ?
C14 O8 1.258(8) . ?
N1 O13 1.397(14) . ?
N1 O10 1.412(8) 6_565 ?
N1 O10 1.412(8) . ?
O1 Dy2 2.308(2) 2_557 ?
O1 Dy2 2.308(2) 5_567 ?
O1 Dy1 2.400(4) . ?
O2 Dy2 2.289(2) 6_565 ?
O2 Dy2 2.289(2) . ?
O2 Dy1 2.453(5) . ?
O3 Dy2 2.292(3) . ?
O3 Dy2 2.303(3) 2_557 ?
O3 Dy1 2.385(3) . ?
O4 Dy2 2.314(4) . ?
O5 Dy1 2.334(4) . ?
O6 S1 1.434(5) . ?
O7 S1 1.444(5) . ?
O8 Dy1 2.347(4) . ?
O9 Dy2 2.304(4) . ?
O10 Dy2 2.316(5) . ?
O11 Dy1 2.442(6) . ?
O12 Dy2 2.351(5) . ?
Dy1 Dy2 3.9412(4) 2_557 ?
Dy1 Dy2 3.9412(4) 5_567 ?
Dy1 Dy2 3.9617(5) 6_565 ?
Dy2 Dy2 3.8153(6) 2_557 ?
Dy2 Dy2 3.8172(7) 6_565 ?

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
O5 C1 O4 127.2(5) 6_565 . ?
O5 C1 C2 117.9(5) 6_565 . ?
O4 C1 C2 114.9(5) . . ?
C3 C2 C4 119.5(5) . . ?
C3 C2 C1 118.9(5) . . ?
C4 C2 C1 121.5(5) . . ?
C5 C3 C2 121.1(6) . . ?
C5 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C6 C4 C2 120.7(5) . . ?
C6 C4 H4 119.6 . . ?
C2 C4 H4 119.6 . . ?
C3 C5 C7 118.4(6) . . ?
C3 C5 H5 120.8 . . ?
C7 C5 H5 120.8 . . ?
C4 C6 C7 117.8(6) . . ?
C4 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C5 C7 C6 122.3(5) . . ?
C5 C7 S1 119.5(5) . . ?
C6 C7 S1 118.2(5) . . ?
C9 C8 C10 122.4(6) . . ?
C9 C8 S1 119.7(5) . . ?
C10 C8 S1 117.8(5) . . ?
C8 C9 C11 119.0(6) . . ?
C8 C9 H9 120.5 . . ?
C11 C9 H9 120.5 . . ?
C8 C10 C12 117.3(6) . . ?
C8 C10 H10 121.4 . . ?
C12 C10 H10 121.4 . . ?
C9 C11 C13 120.5(6) . 4_547 ?
C9 C11 H11 119.8 . . ?
C13 C11 H11 119.8 4_547 . ?
C13 C12 C10 121.5(6) 4_547 . ?
C13 C12 H12 119.2 4_547 . ?
C10 C12 H12 119.2 . . ?
C12 C13 C11 119.4(6) 4_557 4_557 ?
C12 C13 C14 120.8(5) 4_557 . ?
C11 C13 C14 119.8(6) 4_557 . ?
O9 C14 O8 127.0(6) 5_567 . ?
O9 C14 C13 115.9(6) 5_567 . ?
O8 C14 C13 117.1(5) . . ?
O13 N1 O10 113.5(6) . 6_565 ?
O13 N1 O10 113.5(6) . . ?
O10 N1 O10 132.5(11) 6_565 . ?
Dy2 O1 Dy2 111.56(17) 2_557 5_567 ?
Dy2 O1 Dy1 113.67(12) 2_557 . ?
Dy2 O1 Dy1 113.67(12) 5_567 . ?
Dy2 O2 Dy2 112.95(19) 6_565 . ?
Dy2 O2 Dy1 113.26(13) 6_565 . ?
Dy2 O2 Dy1 113.27(13) . . ?
Dy2 O3 Dy2 112.26(14) . 2_557 ?
Dy2 O3 Dy1 115.80(14) . . ?
Dy2 O3 Dy1 114.41(14) 2_557 . ?
C1 O4 Dy2 130.5(4) . . ?
C1 O5 Dy1 140.3(4) 6_565 . ?
C14 O8 Dy1 141.1(4) . . ?
C14 O9 Dy2 134.5(4) 5_567 . ?
N1 O10 Dy2 128.5(7) . . ?
O6 S1 O7 118.3(3) . . ?
O6 S1 C7 108.6(3) . . ?
O7 S1 C7 109.2(3) . . ?
O6 S1 C8 108.1(3) . . ?
O7 S1 C8 108.7(3) . . ?
C7 S1 C8 102.8(3) . . ?
O5 Dy1 O5 78.2(2) 6_565 . ?
O5 Dy1 O8 141.67(15) 6_565 . ?
O5 Dy1 O8 85.15(15) . . ?
O5 Dy1 O8 85.15(15) 6_565 6_565 ?
O5 Dy1 O8 141.68(15) . 6_565 ?
O8 Dy1 O8 87.2(2) . 6_565 ?
O5 Dy1 O3 132.49(13) 6_565 6_565 ?
O5 Dy1 O3 75.41(13) . 6_565 ?
O8 Dy1 O3 73.84(14) . 6_565 ?
O8 Dy1 O3 137.36(12) 6_565 6_565 ?
O5 Dy1 O3 75.41(13) 6_565 . ?
O5 Dy1 O3 132.49(13) . . ?
O8 Dy1 O3 137.36(12) . . ?
O8 Dy1 O3 73.84(14) 6_565 . ?
O3 Dy1 O3 94.71(17) 6_565 . ?
O5 Dy1 O1 138.00(12) 6_565 . ?
O5 Dy1 O1 138.00(12) . . ?
O8 Dy1 O1 74.47(12) . . ?
O8 Dy1 O1 74.47(12) 6_565 . ?
O3 Dy1 O1 63.87(10) 6_565 . ?
O3 Dy1 O1 63.87(10) . . ?
O5 Dy1 O11 71.57(15) 6_565 . ?
O5 Dy1 O11 71.57(15) . . ?
O8 Dy1 O11 70.47(14) . . ?
O8 Dy1 O11 70.47(14) 6_565 . ?
O3 Dy1 O11 132.65(8) 6_565 . ?
O3 Dy1 O11 132.65(8) . . ?
O1 Dy1 O11 130.83(18) . . ?
O5 Dy1 O2 71.79(12) 6_565 . ?
O5 Dy1 O2 71.79(12) . . ?
O8 Dy1 O2 134.48(12) . . ?
O8 Dy1 O2 134.47(12) 6_565 . ?
O3 Dy1 O2 62.76(10) 6_565 . ?
O3 Dy1 O2 62.76(10) . . ?
O1 Dy1 O2 96.95(15) . . ?
O11 Dy1 O2 132.22(18) . . ?
O5 Dy1 Dy2 105.68(11) 6_565 2_557 ?
O5 Dy1 Dy2 151.73(10) . 2_557 ?
O8 Dy1 Dy2 105.25(10) . 2_557 ?
O8 Dy1 Dy2 66.14(10) 6_565 2_557 ?
O3 Dy1 Dy2 82.29(8) 6_565 2_557 ?
O3 Dy1 Dy2 32.16(8) . 2_557 ?
O1 Dy1 Dy2 32.44(5) . 2_557 ?
O11 Dy1 Dy2 136.58(10) . 2_557 ?
O2 Dy1 Dy2 82.71(9) . 2_557 ?
O5 Dy1 Dy2 151.74(10) 6_565 5_567 ?
O5 Dy1 Dy2 105.67(11) . 5_567 ?
O8 Dy1 Dy2 66.14(10) . 5_567 ?
O8 Dy1 Dy2 105.25(10) 6_565 5_567 ?
O3 Dy1 Dy2 32.16(8) 6_565 5_567 ?
O3 Dy1 Dy2 82.29(8) . 5_567 ?
O1 Dy1 Dy2 32.44(5) . 5_567 ?
O11 Dy1 Dy2 136.58(10) . 5_567 ?
O2 Dy1 Dy2 82.71(9) . 5_567 ?
Dy2 Dy1 Dy2 57.930(12) 2_557 5_567 ?
O5 Dy1 Dy2 101.38(10) 6_565 6_565 ?
O5 Dy1 Dy2 65.79(10) . 6_565 ?
O8 Dy1 Dy2 102.74(12) . 6_565 ?
O8 Dy1 Dy2 152.21(10) 6_565 6_565 ?
O3 Dy1 Dy2 31.38(8) 6_565 6_565 ?
O3 Dy1 Dy2 81.66(8) . 6_565 ?
O1 Dy1 Dy2 83.17(9) . 6_565 ?
O11 Dy1 Dy2 137.28(10) . 6_565 ?
O2 Dy1 Dy2 32.07(4) . 6_565 ?
Dy2 Dy1 Dy2 86.143(10) 2_557 6_565 ?
Dy2 Dy1 Dy2 57.732(10) 5_567 6_565 ?
O2 Dy2 O3 66.74(15) . . ?
O2 Dy2 O10 80.3(2) . . ?
O3 Dy2 O10 142.68(17) . . ?
O2 Dy2 O3 102.40(14) . 2_557 ?
O3 Dy2 O3 67.18(14) . 2_557 ?
O10 Dy2 O3 140.29(17) . 2_557 ?
O2 Dy2 O9 143.27(18) . . ?
O3 Dy2 O9 139.80(15) . . ?
O10 Dy2 O9 77.5(2) . . ?
O3 Dy2 O9 77.88(13) 2_557 . ?
O2 Dy2 O1 67.55(13) . 5_567 ?
O3 Dy2 O1 102.87(14) . 5_567 ?
O10 Dy2 O1 78.7(2) . 5_567 ?
O3 Dy2 O1 66.57(14) 2_557 5_567 ?
O9 Dy2 O1 79.62(16) . 5_567 ?
O2 Dy2 O4 77.50(15) . . ?
O3 Dy2 O4 80.29(13) . . ?
O10 Dy2 O4 75.84(19) . . ?
O3 Dy2 O4 143.79(14) 2_557 . ?
O9 Dy2 O4 123.73(15) . . ?
O1 Dy2 O4 139.54(15) 5_567 . ?
O2 Dy2 O12 139.63(19) . . ?
O3 Dy2 O12 77.58(19) . . ?
O10 Dy2 O12 124.0(3) . . ?
O3 Dy2 O12 79.36(16) 2_557 . ?
O9 Dy2 O12 77.0(2) . . ?
O1 Dy2 O12 141.92(15) 5_567 . ?
O4 Dy2 O12 78.49(18) . . ?
O2 Dy2 Dy2 87.70(12) . 2_557 ?
O3 Dy2 Dy2 33.97(8) . 2_557 ?
O10 Dy2 Dy2 164.5(2) . 2_557 ?
O3 Dy2 Dy2 33.77(9) 2_557 2_557 ?
O9 Dy2 Dy2 107.60(12) . 2_557 ?
O1 Dy2 Dy2 87.75(11) 5_567 2_557 ?
O4 Dy2 Dy2 111.17(11) . 2_557 ?
O12 Dy2 Dy2 71.49(16) . 2_557 ?
O2 Dy2 Dy2 33.52(9) . 6_565 ?
O3 Dy2 Dy2 86.13(9) . 6_565 ?
O10 Dy2 Dy2 74.6(2) . 6_565 ?
O3 Dy2 Dy2 86.16(9) 2_557 6_565 ?
O9 Dy2 Dy2 111.41(14) . 6_565 ?
O1 Dy2 Dy2 34.22(9) 5_567 6_565 ?
O4 Dy2 Dy2 107.77(12) . 6_565 ?
O12 Dy2 Dy2 161.41(16) . 6_565 ?
Dy2 Dy2 Dy2 90.0 2_557 6_565 ?
O2 Dy2 Dy1 88.89(9) . 5_567 ?
O3 Dy2 Dy1 88.66(8) . 5_567 ?
O10 Dy2 Dy1 108.30(16) . 5_567 ?
O3 Dy2 Dy1 33.44(9) 2_557 5_567 ?
O9 Dy2 Dy1 71.14(11) . 5_567 ?
O1 Dy2 Dy1 33.89(10) 5_567 5_567 ?
O4 Dy2 Dy1 165.02(11) . 5_567 ?
O12 Dy2 Dy1 109.13(13) . 5_567 ?
Dy2 Dy2 Dy1 61.405(9) 2_557 5_567 ?
Dy2 Dy2 Dy1 61.037(6) 6_565 5_567 ?
O2 Dy2 Dy1 34.67(11) . . ?
O3 Dy2 Dy1 32.82(8) . . ?
O10 Dy2 Dy1 111.07(16) . . ?
O3 Dy2 Dy1 87.99(9) 2_557 . ?
O9 Dy2 Dy1 164.72(10) . . ?
O1 Dy2 Dy1 89.50(10) 5_567 . ?
O4 Dy2 Dy1 71.39(11) . . ?
O12 Dy2 Dy1 106.35(17) . . ?
Dy2 Dy2 Dy1 60.863(9) 2_557 . ?
Dy2 Dy2 Dy1 61.199(6) 6_565 . ?
Dy1 Dy2 Dy1 93.859(10) 5_567 . ?

_refine_diff_density_max         1.626
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.113


####################################################################### 
# 
# 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_2D_Gd_SDBA
_database_code_depnum_ccdc_archive 'CCDC 2165650'
loop_
_audit_author_name
_audit_author_address
'Nikos Panagiotou'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2022-04-10 deposited with the CCDC.	2022-06-10 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         'C28 H16 Gd3 N O22 S2'
_chemical_formula_sum            'C28 H16 Gd3 N O22 S2'
_chemical_formula_weight         1254.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   29.2722(14)
_cell_length_b                   18.6111(13)
_cell_length_c                   14.5791(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.934(5)
_cell_angle_gamma                90
_cell_volume                     7708.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    102.8(9)
_cell_measurement_reflns_used    5534
_cell_measurement_theta_min      3.9150
_cell_measurement_theta_max      73.0570

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             2364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    17.333
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.16360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.377
_oxdiff_exptl_absorpt_empirical_full_max 3.873
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102.8(9)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            17267
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.842
_diffrn_reflns_theta_max         73.172
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7786
_reflns_number_gt                5209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_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_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1820P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7786
_refine_ls_number_parameters     262
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2833
_refine_ls_wR_factor_gt          0.2423
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_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
C1 C 0.0743(4) 0.6377(8) 0.8014(8) 0.086(3) Uani 1 1 d . . . . .
C2 C 0.0999(4) 0.6844(7) 0.7476(7) 0.078(3) Uani 1 1 d . . . . .
C3 C 0.1448(4) 0.6662(7) 0.7385(10) 0.093(4) Uani 1 1 d . . . . .
H3 H 0.159301 0.624550 0.766426 0.111 Uiso 1 1 calc R U . . .
C4 C 0.0769(4) 0.7422(8) 0.7015(10) 0.092(4) Uani 1 1 d . . . . .
H4 H 0.046087 0.751654 0.704089 0.110 Uiso 1 1 calc R U . . .
C5 C 0.1676(5) 0.7101(8) 0.6880(10) 0.096(4) Uani 1 1 d . . . . .
H5 H 0.197997 0.699296 0.683482 0.115 Uiso 1 1 calc R U . . .
C6 C 0.0998(5) 0.7878(8) 0.6499(9) 0.091(4) Uani 1 1 d . . . . .
H6 H 0.084708 0.828609 0.620465 0.109 Uiso 1 1 calc R U . . .
C7 C 0.1445(4) 0.7714(6) 0.6434(7) 0.071(3) Uani 1 1 d . . . . .
C8 C 0.2276(4) 0.8446(6) 0.6526(6) 0.068(2) Uani 1 1 d . . . . .
C9 C 0.2681(4) 0.8142(6) 0.6377(7) 0.074(3) Uani 1 1 d . . . . .
H9 H 0.266905 0.785607 0.584906 0.088 Uiso 1 1 calc R U . . .
C10 C 0.2290(4) 0.8907(6) 0.7291(7) 0.073(3) Uani 1 1 d . . . . .
H10 H 0.201668 0.912202 0.737950 0.088 Uiso 1 1 calc R U . . .
C11 C 0.3114(4) 0.8267(7) 0.7031(7) 0.075(3) Uani 1 1 d . . . . .
H11 H 0.339042 0.806031 0.694851 0.090 Uiso 1 1 calc R U . . .
C12 C 0.2721(4) 0.9034(6) 0.7912(7) 0.070(3) Uani 1 1 d . . . . .
H12 H 0.274173 0.934860 0.841581 0.085 Uiso 1 1 calc R U . . .
C13 C 0.1884(3) 0.3700(5) 1.2212(6) 0.061(2) Uani 1 1 d . . . . .
C14 C 0.1419(4) 0.3833(6) 1.1528(7) 0.071(3) Uani 1 1 d . . . . .
N1 N 0.0573(14) 0.500000 1.3361(14) 0.201(11) Uani 1 2 d DS TU P . .
O1 O 0.0424(2) 0.5960(3) 0.9872(4) 0.0519(13) Uani 1 1 d . . . . .
O2 O 0.0180(3) 0.500000 0.8597(5) 0.0527(18) Uani 1 2 d S T P . .
O3 O 0.0670(3) 0.500000 1.1147(5) 0.0509(17) Uani 1 2 d S T P . .
O4 O 0.1037(2) 0.3571(4) 1.1717(5) 0.0772(19) Uani 1 1 d . . . . .
O5 O 0.1414(3) 0.5816(4) 1.0777(5) 0.0759(19) Uani 1 1 d . . . . .
O6 O 0.1809(3) 0.7850(5) 0.4971(4) 0.090(3) Uani 1 1 d . . . . .
O7 O 0.1465(3) 0.8918(5) 0.5524(6) 0.088(2) Uani 1 1 d . . . . .
O8 O 0.0992(3) 0.5880(5) 0.8532(5) 0.080(2) Uani 1 1 d . . . . .
O9 O -0.0318(3) 0.3502(6) 1.2057(7) 0.101(3) Uani 1 1 d . . . . .
O10 O 0.0539(4) 0.4350(8) 1.2917(6) 0.122(4) Uani 1 1 d . U . . .
O11 O 0.1738(4) 0.500000 0.9415(8) 0.082(3) Uani 1 2 d S T P . .
O12 O 0.0170(4) 0.2764(5) 1.0792(10) 0.134(5) Uani 1 1 d . . . . .
O13 O 0.0652(17) 0.500000 1.4264(14) 0.306(18) Uani 1 2 d DS TU P . .
S1 S 0.17317(9) 0.82657(17) 0.57470(15) 0.0733(7) Uani 1 1 d . . . . .
Gd1 Gd 0.09441(3) 0.500000 0.96930(4) 0.0602(3) Uani 1 2 d S T P . .
Gd2 Gd 0.02591(2) 0.39612(3) 1.13481(4) 0.0688(2) 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
C1 O9 1.244(14) 5_567 ?
C1 O8 1.302(15) . ?
C1 C2 1.488(16) . ?
C2 C4 1.357(17) . ?
C2 C3 1.396(16) . ?
C3 C5 1.375(17) . ?
C3 H3 0.9300 . ?
C4 C6 1.406(17) . ?
C4 H4 0.9300 . ?
C5 C7 1.403(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(16) . ?
C6 H6 0.9300 . ?
C7 S1 1.779(11) . ?
C8 C9 1.376(16) . ?
C8 C10 1.401(14) . ?
C8 S1 1.753(10) . ?
C9 C11 1.409(14) . ?
C9 H9 0.9300 . ?
C10 C12 1.386(15) . ?
C10 H10 0.9300 . ?
C11 C13 1.365(15) 4_557 ?
C11 H11 0.9300 . ?
C12 C13 1.362(15) 4_557 ?
C12 H12 0.9300 . ?
C13 C14 1.502(13) . ?
C14 O5 1.272(13) 6_565 ?
C14 O4 1.308(14) . ?
N1 O13 1.282(10) . ?
N1 O10 1.364(16) 6_565 ?
N1 O10 1.364(16) . ?
O1 Gd2 2.320(6) 6_565 ?
O1 Gd2 2.339(5) 5_567 ?
O1 Gd1 2.403(6) . ?
O2 Gd2 2.333(5) 2_557 ?
O2 Gd2 2.333(5) 5_567 ?
O2 Gd1 2.416(7) . ?
O3 Gd2 2.332(5) . ?
O3 Gd2 2.332(5) 6_565 ?
O3 Gd1 2.440(8) . ?
O4 Gd2 2.326(7) . ?
O5 Gd1 2.377(7) . ?
O6 S1 1.432(8) . ?
O7 S1 1.437(9) . ?
O8 Gd1 2.383(7) . ?
O9 Gd2 2.343(8) . ?
O10 Gd2 2.350(10) . ?
O11 Gd1 2.453(11) . ?
O12 Gd2 2.363(11) . ?
Gd1 Gd2 3.9840(9) 2_557 ?
Gd1 Gd2 3.9840(9) 5_567 ?
Gd1 Gd2 3.9889(9) . ?
Gd2 Gd2 3.8577(10) 2_557 ?
Gd2 Gd2 3.8666(13) 6_565 ?

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
O9 C1 O8 126.0(11) 5_567 . ?
O9 C1 C2 118.1(11) 5_567 . ?
O8 C1 C2 115.9(10) . . ?
C4 C2 C3 120.6(11) . . ?
C4 C2 C1 118.2(11) . . ?
C3 C2 C1 121.0(11) . . ?
C5 C3 C2 119.8(11) . . ?
C5 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C4 C6 120.1(12) . . ?
C2 C4 H4 119.9 . . ?
C6 C4 H4 119.9 . . ?
C3 C5 C7 119.3(11) . . ?
C3 C5 H5 120.3 . . ?
C7 C5 H5 120.3 . . ?
C7 C6 C4 119.2(11) . . ?
C7 C6 H6 120.4 . . ?
C4 C6 H6 120.4 . . ?
C6 C7 C5 120.7(11) . . ?
C6 C7 S1 119.9(9) . . ?
C5 C7 S1 119.4(9) . . ?
C9 C8 C10 121.2(10) . . ?
C9 C8 S1 120.2(8) . . ?
C10 C8 S1 118.6(9) . . ?
C8 C9 C11 119.6(9) . . ?
C8 C9 H9 120.2 . . ?
C11 C9 H9 120.2 . . ?
C12 C10 C8 118.1(11) . . ?
C12 C10 H10 121.0 . . ?
C8 C10 H10 121.0 . . ?
C13 C11 C9 118.2(10) 4_557 . ?
C13 C11 H11 120.9 4_557 . ?
C9 C11 H11 120.9 . . ?
C13 C12 C10 120.3(10) 4_557 . ?
C13 C12 H12 119.9 4_557 . ?
C10 C12 H12 119.9 . . ?
C12 C13 C11 122.6(9) 4_547 4_547 ?
C12 C13 C14 119.9(9) 4_547 . ?
C11 C13 C14 117.5(9) 4_547 . ?
O5 C14 O4 122.6(9) 6_565 . ?
O5 C14 C13 118.5(10) 6_565 . ?
O4 C14 C13 118.8(9) . . ?
O13 N1 O10 117.5(9) . 6_565 ?
O13 N1 O10 117.5(9) . . ?
O10 N1 O10 125.0(18) 6_565 . ?
Gd2 O1 Gd2 111.8(3) 6_565 5_567 ?
Gd2 O1 Gd1 115.3(2) 6_565 . ?
Gd2 O1 Gd1 114.3(2) 5_567 . ?
Gd2 O2 Gd2 111.9(3) 2_557 5_567 ?
Gd2 O2 Gd1 114.03(19) 2_557 . ?
Gd2 O2 Gd1 114.03(19) 5_567 . ?
Gd2 O3 Gd2 112.0(3) . 6_565 ?
Gd2 O3 Gd1 113.4(2) . . ?
Gd2 O3 Gd1 113.4(2) 6_565 . ?
C14 O4 Gd2 132.4(7) . . ?
C14 O5 Gd1 141.8(7) 6_565 . ?
C1 O8 Gd1 141.2(8) . . ?
C1 O9 Gd2 135.2(8) 5_567 . ?
N1 O10 Gd2 134.7(11) . . ?
O6 S1 O7 117.2(5) . . ?
O6 S1 C8 108.8(5) . . ?
O7 S1 C8 110.2(5) . . ?
O6 S1 C7 108.6(5) . . ?
O7 S1 C7 108.1(5) . . ?
C8 S1 C7 103.0(5) . . ?
O5 Gd1 O5 79.4(4) 6_565 . ?
O5 Gd1 O8 84.8(3) 6_565 6_565 ?
O5 Gd1 O8 142.0(3) . 6_565 ?
O5 Gd1 O8 142.0(3) 6_565 . ?
O5 Gd1 O8 84.8(3) . . ?
O8 Gd1 O8 86.8(4) 6_565 . ?
O5 Gd1 O1 74.5(2) 6_565 6_565 ?
O5 Gd1 O1 133.1(2) . 6_565 ?
O8 Gd1 O1 73.4(3) 6_565 6_565 ?
O8 Gd1 O1 137.4(2) . 6_565 ?
O5 Gd1 O1 133.1(2) 6_565 . ?
O5 Gd1 O1 74.5(2) . . ?
O8 Gd1 O1 137.4(2) 6_565 . ?
O8 Gd1 O1 73.4(3) . . ?
O1 Gd1 O1 96.1(3) 6_565 . ?
O5 Gd1 O2 137.3(2) 6_565 . ?
O5 Gd1 O2 137.3(2) . . ?
O8 Gd1 O2 74.6(2) 6_565 . ?
O8 Gd1 O2 74.6(2) . . ?
O1 Gd1 O2 63.98(18) 6_565 . ?
O1 Gd1 O2 63.98(18) . . ?
O5 Gd1 O3 71.4(2) 6_565 . ?
O5 Gd1 O3 71.4(2) . . ?
O8 Gd1 O3 134.8(2) 6_565 . ?
O8 Gd1 O3 134.8(2) . . ?
O1 Gd1 O3 63.63(17) 6_565 . ?
O1 Gd1 O3 63.62(17) . . ?
O2 Gd1 O3 97.4(3) . . ?
O5 Gd1 O11 72.0(3) 6_565 . ?
O5 Gd1 O11 72.0(3) . . ?
O8 Gd1 O11 70.3(3) 6_565 . ?
O8 Gd1 O11 70.3(3) . . ?
O1 Gd1 O11 131.97(15) 6_565 . ?
O1 Gd1 O11 131.97(15) . . ?
O2 Gd1 O11 130.9(3) . . ?
O3 Gd1 O11 131.8(3) . . ?
O5 Gd1 Gd2 105.1(2) 6_565 2_557 ?
O5 Gd1 Gd2 151.7(2) . 2_557 ?
O8 Gd1 Gd2 66.05(19) 6_565 2_557 ?
O8 Gd1 Gd2 105.13(18) . 2_557 ?
O1 Gd1 Gd2 32.33(13) 6_565 2_557 ?
O1 Gd1 Gd2 82.92(14) . 2_557 ?
O2 Gd1 Gd2 32.34(8) . 2_557 ?
O3 Gd1 Gd2 83.42(16) . 2_557 ?
O11 Gd1 Gd2 136.29(18) . 2_557 ?
O5 Gd1 Gd2 151.7(2) 6_565 5_567 ?
O5 Gd1 Gd2 105.1(2) . 5_567 ?
O8 Gd1 Gd2 105.13(18) 6_565 5_567 ?
O8 Gd1 Gd2 66.05(19) . 5_567 ?
O1 Gd1 Gd2 82.92(14) 6_565 5_567 ?
O1 Gd1 Gd2 32.33(13) . 5_567 ?
O2 Gd1 Gd2 32.34(8) . 5_567 ?
O3 Gd1 Gd2 83.42(16) . 5_567 ?
O11 Gd1 Gd2 136.29(18) . 5_567 ?
Gd2 Gd1 Gd2 58.06(2) 2_557 5_567 ?
O5 Gd1 Gd2 65.3(2) 6_565 . ?
O5 Gd1 Gd2 101.65(19) . . ?
O8 Gd1 Gd2 102.8(2) 6_565 . ?
O8 Gd1 Gd2 152.48(19) . . ?
O1 Gd1 Gd2 31.74(13) 6_565 . ?
O1 Gd1 Gd2 82.54(15) . . ?
O2 Gd1 Gd2 83.09(17) . . ?
O3 Gd1 Gd2 32.46(8) . . ?
O11 Gd1 Gd2 137.22(18) . . ?
Gd2 Gd1 Gd2 57.874(17) 2_557 . ?
Gd2 Gd1 Gd2 86.481(19) 5_567 . ?
O10 Gd2 O1 141.4(3) . 6_565 ?
O10 Gd2 O4 77.2(4) . . ?
O1 Gd2 O4 79.9(2) 6_565 . ?
O10 Gd2 O3 78.3(4) . . ?
O1 Gd2 O3 66.6(2) 6_565 . ?
O4 Gd2 O3 77.4(3) . . ?
O10 Gd2 O2 77.1(4) . 5_567 ?
O1 Gd2 O2 102.6(2) 6_565 5_567 ?
O4 Gd2 O2 140.1(3) . 5_567 ?
O3 Gd2 O2 67.8(3) . 5_567 ?
O10 Gd2 O1 139.0(3) . 5_567 ?
O1 Gd2 O1 67.7(3) 6_565 5_567 ?
O4 Gd2 O1 143.6(2) . 5_567 ?
O3 Gd2 O1 103.0(2) . 5_567 ?
O2 Gd2 O1 66.3(2) 5_567 5_567 ?
O10 Gd2 O9 78.6(4) . . ?
O1 Gd2 O9 139.9(3) 6_565 . ?
O4 Gd2 O9 123.6(3) . . ?
O3 Gd2 O9 143.7(3) . . ?
O2 Gd2 O9 80.0(3) 5_567 . ?
O1 Gd2 O9 77.5(3) 5_567 . ?
O10 Gd2 O12 127.4(5) . . ?
O1 Gd2 O12 76.8(4) 6_565 . ?
O4 Gd2 O12 78.8(3) . . ?
O3 Gd2 O12 139.1(4) . . ?
O2 Gd2 O12 140.9(3) 5_567 . ?
O1 Gd2 O12 78.1(3) 5_567 . ?
O9 Gd2 O12 77.1(5) . . ?
O10 Gd2 Gd2 162.0(4) . 2_557 ?
O1 Gd2 Gd2 34.25(14) 6_565 2_557 ?
O4 Gd2 Gd2 111.00(19) . 2_557 ?
O3 Gd2 Gd2 87.70(18) . 2_557 ?
O2 Gd2 Gd2 87.15(18) 5_567 2_557 ?
O1 Gd2 Gd2 33.95(15) 5_567 2_557 ?
O9 Gd2 Gd2 107.5(2) . 2_557 ?
O12 Gd2 Gd2 70.5(3) . 2_557 ?
O10 Gd2 Gd2 72.1(4) . 6_565 ?
O1 Gd2 Gd2 86.37(14) 6_565 6_565 ?
O4 Gd2 Gd2 108.2(2) . 6_565 ?
O3 Gd2 Gd2 34.02(17) . 6_565 ?
O2 Gd2 Gd2 34.04(17) 5_567 6_565 ?
O1 Gd2 Gd2 86.40(14) 5_567 6_565 ?
O9 Gd2 Gd2 111.4(3) . 6_565 ?
O12 Gd2 Gd2 160.5(3) . 6_565 ?
Gd2 Gd2 Gd2 90.0 2_557 6_565 ?
O10 Gd2 Gd1 106.9(3) . 5_567 ?
O1 Gd2 Gd1 88.73(15) 6_565 5_567 ?
O4 Gd2 Gd1 165.0(2) . 5_567 ?
O3 Gd2 Gd1 89.15(17) . 5_567 ?
O2 Gd2 Gd1 33.64(16) 5_567 5_567 ?
O1 Gd2 Gd1 33.33(14) 5_567 5_567 ?
O9 Gd2 Gd1 71.4(2) . 5_567 ?
O12 Gd2 Gd1 108.2(2) . 5_567 ?
Gd2 Gd2 Gd1 61.128(17) 2_557 5_567 ?
Gd2 Gd2 Gd1 60.970(11) 6_565 5_567 ?
O10 Gd2 Gd1 109.4(3) . . ?
O1 Gd2 Gd1 33.01(13) 6_565 . ?
O4 Gd2 Gd1 71.60(19) . . ?
O3 Gd2 Gd1 34.17(18) . . ?
O2 Gd2 Gd1 88.87(18) 5_567 . ?
O1 Gd2 Gd1 88.36(15) 5_567 . ?
O9 Gd2 Gd1 164.6(2) . . ?
O12 Gd2 Gd1 106.2(4) . . ?
Gd2 Gd2 Gd1 61.000(17) 2_557 . ?
Gd2 Gd2 Gd1 61.010(11) 6_565 . ?
Gd1 Gd2 Gd1 93.52(2) 5_567 . ?

_refine_diff_density_max         2.698
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.171


####################################################################### 
# 
# 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_2D_Ho_SDBA
_database_code_depnum_ccdc_archive 'CCDC 2165653'
loop_
_audit_author_name
_audit_author_address
'Nikos Panagiotou'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2022-04-10 deposited with the CCDC.	2022-06-10 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         'C28 H16 Ho3 N O22 S2'
_chemical_formula_sum            'C28 H16 Ho3 N O22 S2'
_chemical_formula_weight         1277.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   29.3599(9)
_cell_length_b                   18.4748(6)
_cell_length_c                   14.6915(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.310(3)
_cell_angle_gamma                90
_cell_volume                     7721.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(1)
_cell_measurement_reflns_used    10932
_cell_measurement_theta_min      4.4810
_cell_measurement_theta_max      72.2330

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.394
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.586
_oxdiff_exptl_absorpt_empirical_full_max 3.936
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            23966
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.812
_diffrn_reflns_theta_max         66.988
_diffrn_reflns_theta_full        66.988
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7092
_reflns_number_gt                5897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_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_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²+9.2003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7092
_refine_ls_number_parameters     262
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.091
_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
Ho1 Ho 0.52469(2) 0.60296(2) 0.63214(2) 0.05376(17) Uani 1 1 d . . . . .
Ho2 Ho 0.59289(2) 0.500000 0.47378(3) 0.04983(18) Uani 1 2 d S T P . .
S1 S 0.82553(4) 0.67954(9) 0.91944(8) 0.0657(4) Uani 1 1 d . . . . .
O1 O 0.48060(12) 0.500000 0.6322(3) 0.0403(9) Uani 1 2 d S T P . .
O2 O 0.54151(9) 0.59733(16) 0.48842(19) 0.0400(6) Uani 1 1 d . . . . .
O3 O 0.56390(13) 0.500000 0.6098(3) 0.0387(8) Uani 1 2 d S T P . .
O4 O 0.60186(12) 0.6406(2) 0.6734(3) 0.0624(9) Uani 1 1 d . . . . .
O5 O 0.63912(12) 0.5800(2) 0.5800(2) 0.0625(9) Uani 1 1 d . . . . .
O6 O 0.85115(15) 0.6128(3) 0.9418(3) 0.0814(13) Uani 1 1 d . . . . .
O7 O 0.81767(14) 0.7243(3) 0.9938(3) 0.0819(13) Uani 1 1 d . . . . .
O8 O 0.59907(13) 0.5862(2) 0.3605(2) 0.0610(9) Uani 1 1 d . . . . .
O9 O 0.46789(13) 0.6479(2) 0.7006(3) 0.0691(10) Uani 1 1 d . . . . .
O11 O 0.55001(14) 0.5613(3) 0.7843(3) 0.0738(11) Uani 1 1 d . . . . .
O12 O 0.51806(17) 0.7231(3) 0.5844(5) 0.1002(16) Uani 1 1 d . . . . .
O13 O 0.67229(17) 0.500000 0.4516(4) 0.0687(14) Uani 1 2 d S T P . .
C1 C 0.63872(17) 0.6164(3) 0.6529(3) 0.0560(12) Uani 1 1 d . . . . .
C2 C 0.68509(17) 0.6327(3) 0.7192(3) 0.0555(11) Uani 1 1 d . . . . .
C3 C 0.72514(19) 0.6009(3) 0.7050(4) 0.0595(12) Uani 1 1 d . . . . .
H3 H 0.723309 0.570778 0.653497 0.071 Uiso 1 1 calc R U . . .
C4 C 0.68764(19) 0.6775(3) 0.7959(4) 0.0650(13) Uani 1 1 d . . . . .
H4 H 0.660422 0.698002 0.806153 0.078 Uiso 1 1 calc R U . . .
C5 C 0.76857(19) 0.6138(3) 0.7679(4) 0.0640(13) Uani 1 1 d . . . . .
H5 H 0.795804 0.592145 0.759325 0.077 Uiso 1 1 calc R U . . .
C6 C 0.73085(18) 0.6917(3) 0.8574(4) 0.0646(13) Uani 1 1 d . . . . .
H6 H 0.732999 0.722895 0.907971 0.078 Uiso 1 1 calc R U . . .
C7 C 0.77007(17) 0.6591(3) 0.8426(4) 0.0603(12) Uani 1 1 d . . . . .
C8 C 0.85363(16) 0.7327(3) 0.8489(3) 0.0559(12) Uani 1 1 d . . . . .
C9 C 0.8316(2) 0.7930(4) 0.8032(5) 0.0801(18) Uani 1 1 d . . . . .
H9 H 0.801384 0.804872 0.807493 0.096 Uiso 1 1 calc R U . . .
C10 C 0.8981(2) 0.7144(4) 0.8438(4) 0.0707(15) Uani 1 1 d . . . . .
H10 H 0.912912 0.673867 0.875331 0.085 Uiso 1 1 calc R U . . .
C11 C 0.8542(2) 0.8357(4) 0.7509(5) 0.0769(17) Uani 1 1 d . . . . .
H11 H 0.839199 0.876191 0.719595 0.092 Uiso 1 1 calc R U . . .
C12 C 0.92102(19) 0.7574(4) 0.7908(4) 0.0729(16) Uani 1 1 d . . . . .
H12 H 0.951060 0.745087 0.786077 0.088 Uiso 1 1 calc R U . . .
C13 C 0.60076(18) 0.6819(3) 0.2547(3) 0.0580(12) Uani 1 1 d . . . . .
C14 C 0.57510(18) 0.6348(4) 0.3097(4) 0.0630(13) Uani 1 1 d . . . . .
N1 N 0.5546(3) 0.500000 0.8252(6) 0.094(3) Uani 1 2 d DS T P . .
O14 O 0.5651(5) 0.500000 0.9278(7) 0.181(5) Uani 1 2 d DS T P . .


_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
Ho1 O2 2.286(3) 2_656 ?
Ho1 O2 2.287(3) . ?
Ho1 O3 2.288(2) . ?
Ho1 O1 2.301(2) . ?
Ho1 O4 2.303(3) . ?
Ho1 O9 2.304(3) . ?
Ho1 O11 2.307(4) . ?
Ho1 O12 2.322(5) . ?
Ho1 Ho1 3.7939(7) 2_656 ?
Ho1 Ho1 3.8045(8) 6_565 ?
Ho1 Ho2 3.9119(5) 5_666 ?
Ho1 Ho2 3.9172(5) . ?
Ho2 O5 2.327(4) . ?
Ho2 O5 2.327(4) 6_565 ?
Ho2 O1 2.328(3) 5_666 ?
Ho2 O8 2.343(4) . ?
Ho2 O8 2.343(4) 6_565 ?
Ho2 O3 2.358(4) . ?
Ho2 O2 2.391(3) 6_565 ?
Ho2 O2 2.391(3) . ?
Ho2 O13 2.432(5) . ?
S1 O7 1.434(5) . ?
S1 O6 1.439(5) . ?
S1 C8 1.772(5) . ?
S1 C7 1.777(5) . ?
O4 C1 1.274(6) . ?
O5 C1 1.267(6) . ?
O8 C14 1.265(7) . ?
O9 C14 1.257(7) 2_656 ?
O11 N1 1.273(6) . ?
C1 C2 1.496(7) . ?
C2 C3 1.376(7) . ?
C2 C4 1.384(7) . ?
C3 C5 1.398(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.389(8) . ?
C4 H4 0.9300 . ?
C5 C7 1.373(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.363(8) . ?
C6 H6 0.9300 . ?
C8 C10 1.369(7) . ?
C8 C9 1.377(8) . ?
C9 C11 1.381(8) . ?
C9 H9 0.9300 . ?
C10 C12 1.396(8) . ?
C10 H10 0.9300 . ?
C11 C13 1.384(7) 7_666 ?
C11 H11 0.9300 . ?
C12 C13 1.379(8) 7_666 ?
C12 H12 0.9300 . ?
C13 C14 1.509(7) . ?
N1 O14 1.461(11) . ?

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 Ho1 O2 67.59(11) 2_656 . ?
O2 Ho1 O3 102.28(12) 2_656 . ?
O2 Ho1 O3 66.35(11) . . ?
O2 Ho1 O1 65.91(11) 2_656 . ?
O2 Ho1 O1 102.28(12) . . ?
O3 Ho1 O1 67.41(11) . . ?
O2 Ho1 O4 144.13(12) 2_656 . ?
O2 Ho1 O4 80.43(11) . . ?
O3 Ho1 O4 77.98(13) . . ?
O1 Ho1 O4 140.03(13) . . ?
O2 Ho1 O9 77.64(11) 2_656 . ?
O2 Ho1 O9 139.82(12) . . ?
O3 Ho1 O9 143.69(14) . . ?
O1 Ho1 O9 80.20(14) . . ?
O4 Ho1 O9 123.19(13) . . ?
O2 Ho1 O11 138.10(13) 2_656 . ?
O2 Ho1 O11 142.01(13) . . ?
O3 Ho1 O11 78.93(15) . . ?
O1 Ho1 O11 76.71(14) . . ?
O4 Ho1 O11 77.62(15) . . ?
O9 Ho1 O11 78.01(15) . . ?
O2 Ho1 O12 79.49(16) 2_656 . ?
O2 Ho1 O12 77.61(18) . . ?
O3 Ho1 O12 139.38(17) . . ?
O1 Ho1 O12 141.75(14) . . ?
O4 Ho1 O12 78.13(16) . . ?
O9 Ho1 O12 76.81(19) . . ?
O11 Ho1 O12 126.5(2) . . ?
O2 Ho1 Ho1 33.93(7) 2_656 2_656 ?
O2 Ho1 Ho1 33.91(7) . 2_656 ?
O3 Ho1 Ho1 86.10(9) . 2_656 ?
O1 Ho1 Ho1 85.85(9) . 2_656 ?
O4 Ho1 Ho1 111.80(9) . 2_656 ?
O9 Ho1 Ho1 108.17(10) . 2_656 ?
O11 Ho1 Ho1 160.35(12) . 2_656 ?
O12 Ho1 Ho1 73.04(16) . 2_656 ?
O2 Ho1 Ho1 87.39(7) 2_656 6_565 ?
O2 Ho1 Ho1 87.39(7) . 6_565 ?
O3 Ho1 Ho1 33.78(8) . 6_565 ?
O1 Ho1 Ho1 34.24(7) . 6_565 ?
O4 Ho1 Ho1 107.57(10) . 6_565 ?
O9 Ho1 Ho1 111.12(11) . 6_565 ?
O11 Ho1 Ho1 70.49(12) . 6_565 ?
O12 Ho1 Ho1 162.96(16) . 6_565 ?
Ho1 Ho1 Ho1 90.0 2_656 6_565 ?
O2 Ho1 Ho2 34.08(7) 2_656 5_666 ?
O2 Ho1 Ho2 88.93(7) . 5_666 ?
O3 Ho1 Ho2 87.97(8) . 5_666 ?
O1 Ho1 Ho2 32.53(8) . 5_666 ?
O4 Ho1 Ho2 164.89(9) . 5_666 ?
O9 Ho1 Ho2 71.70(10) . 5_666 ?
O11 Ho1 Ho2 105.33(11) . 5_666 ?
O12 Ho1 Ho2 110.18(13) . 5_666 ?
Ho1 Ho1 Ho2 61.086(11) 2_656 5_666 ?
Ho1 Ho1 Ho2 60.903(7) 6_565 5_666 ?
O2 Ho1 Ho2 88.81(7) 2_656 . ?
O2 Ho1 Ho2 33.97(7) . . ?
O3 Ho1 Ho2 33.10(8) . . ?
O1 Ho1 Ho2 88.22(8) . . ?
O4 Ho1 Ho2 71.87(9) . . ?
O9 Ho1 Ho2 164.89(9) . . ?
O11 Ho1 Ho2 108.89(11) . . ?
O12 Ho1 Ho2 107.56(15) . . ?
Ho1 Ho1 Ho2 60.943(11) 2_656 . ?
Ho1 Ho1 Ho2 60.948(7) 6_565 . ?
Ho2 Ho1 Ho2 93.328(12) 5_666 . ?
O5 Ho2 O5 78.9(2) . 6_565 ?
O5 Ho2 O1 137.65(11) . 5_666 ?
O5 Ho2 O1 137.65(11) 6_565 5_666 ?
O5 Ho2 O8 84.83(14) . . ?
O5 Ho2 O8 140.67(13) 6_565 . ?
O1 Ho2 O8 75.32(11) 5_666 . ?
O5 Ho2 O8 140.67(13) . 6_565 ?
O5 Ho2 O8 84.83(14) 6_565 6_565 ?
O1 Ho2 O8 75.32(11) 5_666 6_565 ?
O8 Ho2 O8 85.66(19) . 6_565 ?
O5 Ho2 O3 72.81(11) . . ?
O5 Ho2 O3 72.81(11) 6_565 . ?
O1 Ho2 O3 95.61(13) 5_666 . ?
O8 Ho2 O3 135.21(10) . . ?
O8 Ho2 O3 135.21(10) 6_565 . ?
O5 Ho2 O2 133.93(11) . 6_565 ?
O5 Ho2 O2 74.83(12) 6_565 6_565 ?
O1 Ho2 O2 63.84(8) 5_666 6_565 ?
O8 Ho2 O2 137.44(12) . 6_565 ?
O8 Ho2 O2 73.38(11) 6_565 6_565 ?
O3 Ho2 O2 63.62(8) . 6_565 ?
O5 Ho2 O2 74.83(12) . . ?
O5 Ho2 O2 133.93(11) 6_565 . ?
O1 Ho2 O2 63.83(8) 5_666 . ?
O8 Ho2 O2 73.38(11) . . ?
O8 Ho2 O2 137.45(12) 6_565 . ?
O3 Ho2 O2 63.62(8) . . ?
O2 Ho2 O2 97.55(13) 6_565 . ?
O5 Ho2 O13 70.76(13) . . ?
O5 Ho2 O13 70.76(13) 6_565 . ?
O1 Ho2 O13 132.14(16) 5_666 . ?
O8 Ho2 O13 70.10(13) . . ?
O8 Ho2 O13 70.10(13) 6_565 . ?
O3 Ho2 O13 132.25(15) . . ?
O2 Ho2 O13 131.23(7) 6_565 . ?
O2 Ho2 O13 131.23(7) . . ?
O5 Ho2 Ho1 152.46(9) . 5_666 ?
O5 Ho2 Ho1 105.60(10) 6_565 5_666 ?
O1 Ho2 Ho1 32.11(4) 5_666 5_666 ?
O8 Ho2 Ho1 105.29(9) . 5_666 ?
O8 Ho2 Ho1 66.58(9) 6_565 5_666 ?
O3 Ho2 Ho1 82.48(8) . 5_666 ?
O2 Ho2 Ho1 32.39(6) 6_565 5_666 ?
O2 Ho2 Ho1 83.52(7) . 5_666 ?
O13 Ho2 Ho1 136.67(9) . 5_666 ?
O5 Ho2 Ho1 105.60(10) . 2_656 ?
O5 Ho2 Ho1 152.46(9) 6_565 2_656 ?
O1 Ho2 Ho1 32.11(4) 5_666 2_656 ?
O8 Ho2 Ho1 66.58(9) . 2_656 ?
O8 Ho2 Ho1 105.29(9) 6_565 2_656 ?
O3 Ho2 Ho1 82.48(8) . 2_656 ?
O2 Ho2 Ho1 83.52(7) 6_565 2_656 ?
O2 Ho2 Ho1 32.39(6) . 2_656 ?
O13 Ho2 Ho1 136.67(9) . 2_656 ?
Ho1 Ho2 Ho1 58.195(13) 5_666 2_656 ?
O5 Ho2 Ho1 65.93(9) . . ?
O5 Ho2 Ho1 102.07(9) 6_565 . ?
O1 Ho2 Ho1 82.64(8) 5_666 . ?
O8 Ho2 Ho1 103.45(10) . . ?
O8 Ho2 Ho1 153.23(9) 6_565 . ?
O3 Ho2 Ho1 32.00(4) . . ?
O2 Ho2 Ho1 83.41(7) 6_565 . ?
O2 Ho2 Ho1 32.30(6) . . ?
O13 Ho2 Ho1 136.65(9) . . ?
Ho1 Ho2 Ho1 86.673(12) 5_666 . ?
Ho1 Ho2 Ho1 57.972(11) 2_656 . ?
O7 S1 O6 119.6(3) . . ?
O7 S1 C8 108.2(3) . . ?
O6 S1 C8 108.4(3) . . ?
O7 S1 C7 108.2(3) . . ?
O6 S1 C7 108.0(3) . . ?
C8 S1 C7 103.4(2) . . ?
Ho1 O1 Ho1 111.52(15) . 6_565 ?
Ho1 O1 Ho2 115.36(9) . 5_666 ?
Ho1 O1 Ho2 115.36(9) 6_565 5_666 ?
Ho1 O2 Ho1 112.15(11) 2_656 . ?
Ho1 O2 Ho2 113.53(12) 2_656 . ?
Ho1 O2 Ho2 113.73(11) . . ?
Ho1 O3 Ho1 112.45(15) . 6_565 ?
Ho1 O3 Ho2 114.90(10) . . ?
Ho1 O3 Ho2 114.90(10) 6_565 . ?
C1 O4 Ho1 132.0(3) . . ?
C1 O5 Ho2 141.1(3) . . ?
C14 O8 Ho2 140.6(3) . . ?
C14 O9 Ho1 133.8(4) 2_656 . ?
N1 O11 Ho1 136.5(4) . . ?
O5 C1 O4 124.9(4) . . ?
O5 C1 C2 117.4(4) . . ?
O4 C1 C2 117.7(4) . . ?
C3 C2 C4 120.2(5) . . ?
C3 C2 C1 119.3(5) . . ?
C4 C2 C1 120.5(5) . . ?
C2 C3 C5 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
C5 C3 H3 120.0 . . ?
C2 C4 C6 120.0(5) . . ?
C2 C4 H4 120.0 . . ?
C6 C4 H4 120.0 . . ?
C7 C5 C3 118.4(5) . . ?
C7 C5 H5 120.8 . . ?
C3 C5 H5 120.8 . . ?
C7 C6 C4 119.0(5) . . ?
C7 C6 H6 120.5 . . ?
C4 C6 H6 120.5 . . ?
C6 C7 C5 122.4(5) . . ?
C6 C7 S1 118.8(4) . . ?
C5 C7 S1 118.7(4) . . ?
C10 C8 C9 120.9(5) . . ?
C10 C8 S1 118.9(4) . . ?
C9 C8 S1 120.2(4) . . ?
C8 C9 C11 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
C11 C9 H9 120.0 . . ?
C8 C10 C12 119.2(6) . . ?
C8 C10 H10 120.4 . . ?
C12 C10 H10 120.4 . . ?
C9 C11 C13 119.8(6) . 7_666 ?
C9 C11 H11 120.1 . . ?
C13 C11 H11 120.1 7_666 . ?
C13 C12 C10 120.2(5) 7_666 . ?
C13 C12 H12 119.9 7_666 . ?
C10 C12 H12 119.9 . . ?
C12 C13 C11 119.8(5) 7_666 7_666 ?
C12 C13 C14 119.7(5) 7_666 . ?
C11 C13 C14 120.5(5) 7_666 . ?
O9 C14 O8 127.1(5) 2_656 . ?
O9 C14 C13 116.4(5) 2_656 . ?
O8 C14 C13 116.5(5) . . ?
O11 N1 O11 125.5(7) . 6_565 ?
O11 N1 O14 117.2(4) . . ?
O11 N1 O14 117.2(4) 6_565 . ?

_refine_diff_density_max         1.685
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.121



####################################################################### 
# 
# 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_2D_Eu_SDBA
_database_code_depnum_ccdc_archive 'CCDC 2165649'
loop_
_audit_author_name
_audit_author_address
'Nikos Panagiotou'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2022-04-10 deposited with the CCDC.	2022-06-10 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         'C28 H16 Eu3 N O22 S2'
_chemical_formula_sum            'C28 H16 Eu3 N O22 S2'
_chemical_formula_weight         1238.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   29.457(2)
_cell_length_b                   18.6066(8)
_cell_length_c                   14.6914(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.806(5)
_cell_angle_gamma                90
_cell_volume                     7819.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(4)
_cell_measurement_reflns_used    5343
_cell_measurement_theta_min      5.1970
_cell_measurement_theta_max      72.5170

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    17.869
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.431
_oxdiff_exptl_absorpt_empirical_full_max 2.945
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            14902
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.818
_diffrn_reflns_theta_max         66.994
_diffrn_reflns_theta_full        66.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7205
_reflns_number_gt                5584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_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_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1380P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7205
_refine_ls_number_parameters     262
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1867
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.985
_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
Eu1 Eu 0.59350(2) 0.500000 0.97252(3) 0.05283(18) Uani 1 2 d S T P . .
Eu2 Eu 0.52520(2) 0.39478(3) 1.13517(3) 0.05892(17) Uani 1 1 d . . . . .
S1 S 0.67455(7) 0.82385(13) 0.57774(12) 0.0697(5) Uani 1 1 d . . . . .
O1 O 0.54227(15) 0.4030(2) 0.9888(3) 0.0451(9) Uani 1 1 d . . . . .
O2 O 0.5654(2) 0.500000 1.1134(4) 0.0461(13) Uani 1 2 d S T P . .
O3 O 0.51888(19) 0.500000 0.8623(4) 0.0462(13) Uani 1 2 d S T P . .
O4 O 0.6007(2) 0.5876(3) 0.8560(4) 0.0723(14) Uani 1 1 d . . . . .
O5 O 0.4662(2) 0.3523(4) 1.2034(5) 0.089(2) Uani 1 1 d . . . . .
O6 O 0.6488(2) 0.8902(4) 0.5562(5) 0.0840(18) Uani 1 1 d . . . . .
O7 O 0.6823(2) 0.7798(4) 0.5021(4) 0.0855(19) Uani 1 1 d . . . . .
O8 O 0.6412(2) 0.5810(3) 1.0800(4) 0.0704(14) Uani 1 1 d . . . . .
O9 O 0.60464(19) 0.3583(4) 1.1742(4) 0.0747(15) Uani 1 1 d . . . . .
O10 O 0.5513(2) 0.4384(5) 1.2909(4) 0.0905(19) Uani 1 1 d . U . . .
O11 O 0.6751(4) 0.500000 0.9483(8) 0.097(3) Uani 1 2 d S T P . .
O12 O 0.5163(3) 0.2729(4) 1.0771(7) 0.107(3) Uani 1 1 d . . . . .
C1 C 0.5765(3) 0.6352(5) 0.8053(6) 0.074(2) Uani 1 1 d . . . . .
C2 C 0.6022(3) 0.6832(5) 0.7505(5) 0.069(2) Uani 1 1 d . . . . .
C3 C 0.5792(3) 0.7420(6) 0.7034(7) 0.088(3) Uani 1 1 d . . . . .
H3 H 0.548600 0.751659 0.706072 0.105 Uiso 1 1 calc R U . . .
C4 C 0.6470(3) 0.6649(6) 0.7458(8) 0.091(3) Uani 1 1 d . . . . .
H4 H 0.661612 0.624204 0.776077 0.110 Uiso 1 1 calc R U . . .
C5 C 0.6017(3) 0.7872(6) 0.6517(7) 0.082(3) Uani 1 1 d . . . . .
H5 H 0.586716 0.827628 0.621231 0.098 Uiso 1 1 calc R U . . .
C6 C 0.6701(3) 0.7101(6) 0.6935(8) 0.090(3) Uani 1 1 d . . . . .
H6 H 0.700552 0.699973 0.690115 0.108 Uiso 1 1 calc R U . . .
C7 C 0.6470(3) 0.7698(5) 0.6472(5) 0.0625(17) Uani 1 1 d . . . . .
C8 C 0.7291(3) 0.8436(5) 0.6551(5) 0.0608(17) Uani 1 1 d . . . . .
C9 C 0.7682(3) 0.8106(5) 0.6395(5) 0.073(2) Uani 1 1 d . . . . .
H9 H 0.766192 0.779521 0.589157 0.088 Uiso 1 1 calc R U . . .
C10 C 0.7309(3) 0.8896(5) 0.7303(5) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.703988 0.912006 0.738547 0.084 Uiso 1 1 calc R U . . .
C11 C 0.8116(3) 0.8253(5) 0.7024(5) 0.0668(19) Uani 1 1 d . . . . .
H11 H 0.839040 0.805534 0.692432 0.080 Uiso 1 1 calc R U . . .
C12 C 0.7737(3) 0.9017(4) 0.7931(5) 0.0638(18) Uani 1 1 d . . . . .
H12 H 0.775386 0.931510 0.844609 0.077 Uiso 1 1 calc R U . . .
C13 C 0.6871(3) 0.6304(4) 1.2210(5) 0.0580(16) Uani 1 1 d . . . . .
C14 C 0.6402(3) 0.6175(4) 1.1535(5) 0.0624(18) Uani 1 1 d . . . . .
N1 N 0.5551(7) 0.500000 1.3327(9) 0.128(5) Uani 1 2 d DS TU P . .
O13 O 0.5671(11) 0.500000 1.4311(10) 0.265(13) Uani 1 2 d DS TU P . .


_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 O8 2.384(6) . ?
Eu1 O8 2.384(6) 6_565 ?
Eu1 O3 2.399(5) . ?
Eu1 O1 2.401(4) 6_565 ?
Eu1 O1 2.401(4) . ?
Eu1 O2 2.405(5) . ?
Eu1 O4 2.409(5) 6_565 ?
Eu1 O4 2.409(5) . ?
Eu1 O11 2.512(10) . ?
Eu1 Eu2 3.9855(7) 6_565 ?
Eu1 Eu2 3.9855(7) . ?
Eu1 Eu2 3.9904(7) 2_657 ?
Eu2 O1 2.327(4) . ?
Eu2 O5 2.340(6) . ?
Eu2 O2 2.349(3) . ?
Eu2 O3 2.355(3) 5_667 ?
Eu2 O1 2.359(4) 2_657 ?
Eu2 O9 2.372(6) . ?
Eu2 O10 2.376(6) . ?
Eu2 O12 2.415(8) . ?
Eu2 Eu2 3.8941(8) 2_657 ?
Eu2 Eu2 3.9157(10) 6_565 ?
S1 O7 1.443(6) . ?
S1 O6 1.445(7) . ?
S1 C7 1.763(8) . ?
S1 C8 1.770(7) . ?
O4 C1 1.263(11) . ?
O5 C1 1.257(11) 5_667 ?
O8 C14 1.281(10) . ?
O9 C14 1.243(10) 6_565 ?
O10 N1 1.292(10) . ?
C1 C2 1.520(11) . ?
C2 C4 1.380(13) . ?
C2 C3 1.384(13) . ?
C3 C5 1.400(12) . ?
C3 H3 0.9300 . ?
C4 C6 1.418(13) . ?
C4 H4 0.9300 . ?
C5 C7 1.391(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(13) . ?
C6 H6 0.9300 . ?
C8 C9 1.371(12) . ?
C8 C10 1.389(11) . ?
C9 C11 1.415(10) . ?
C9 H9 0.9300 . ?
C10 C12 1.390(11) . ?
C10 H10 0.9300 . ?
C11 C13 1.389(11) 7_667 ?
C11 H11 0.9300 . ?
C12 C13 1.361(11) 7_667 ?
C12 H12 0.9300 . ?
C13 C14 1.514(9) . ?
N1 O13 1.404(14) . ?

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
O8 Eu1 O8 78.4(3) . 6_565 ?
O8 Eu1 O3 138.39(16) . . ?
O8 Eu1 O3 138.39(16) 6_565 . ?
O8 Eu1 O1 75.16(18) . 6_565 ?
O8 Eu1 O1 133.99(17) 6_565 6_565 ?
O3 Eu1 O1 64.60(13) . 6_565 ?
O8 Eu1 O1 133.99(17) . . ?
O8 Eu1 O1 75.16(18) 6_565 . ?
O3 Eu1 O1 64.60(13) . . ?
O1 Eu1 O1 97.5(2) 6_565 . ?
O8 Eu1 O2 72.53(17) . . ?
O8 Eu1 O2 72.53(17) 6_565 . ?
O3 Eu1 O2 97.6(2) . . ?
O1 Eu1 O2 63.93(12) 6_565 . ?
O1 Eu1 O2 63.93(12) . . ?
O8 Eu1 O4 139.5(2) . 6_565 ?
O8 Eu1 O4 84.5(2) 6_565 6_565 ?
O3 Eu1 O4 75.08(18) . 6_565 ?
O1 Eu1 O4 138.04(18) 6_565 6_565 ?
O1 Eu1 O4 74.15(18) . 6_565 ?
O2 Eu1 O4 135.91(16) . 6_565 ?
O8 Eu1 O4 84.5(2) . . ?
O8 Eu1 O4 139.5(2) 6_565 . ?
O3 Eu1 O4 75.08(18) . . ?
O1 Eu1 O4 74.15(18) 6_565 . ?
O1 Eu1 O4 138.04(18) . . ?
O2 Eu1 O4 135.91(16) . . ?
O4 Eu1 O4 85.1(3) 6_565 . ?
O8 Eu1 O11 70.2(2) . . ?
O8 Eu1 O11 70.2(2) 6_565 . ?
O3 Eu1 O11 131.1(3) . . ?
O1 Eu1 O11 131.26(10) 6_565 . ?
O1 Eu1 O11 131.26(10) . . ?
O2 Eu1 O11 131.3(3) . . ?
O4 Eu1 O11 69.5(2) 6_565 . ?
O4 Eu1 O11 69.5(2) . . ?
O8 Eu1 Eu2 66.08(14) . 6_565 ?
O8 Eu1 Eu2 102.46(14) 6_565 6_565 ?
O3 Eu1 Eu2 83.84(12) . 6_565 ?
O1 Eu1 Eu2 31.97(9) 6_565 6_565 ?
O1 Eu1 Eu2 83.70(10) . 6_565 ?
O2 Eu1 Eu2 32.60(6) . 6_565 ?
O4 Eu1 Eu2 154.31(15) 6_565 6_565 ?
O4 Eu1 Eu2 103.69(16) . 6_565 ?
O11 Eu1 Eu2 136.21(17) . 6_565 ?
O8 Eu1 Eu2 102.46(14) . . ?
O8 Eu1 Eu2 66.08(14) 6_565 . ?
O3 Eu1 Eu2 83.84(12) . . ?
O1 Eu1 Eu2 83.70(10) 6_565 . ?
O1 Eu1 Eu2 31.97(9) . . ?
O2 Eu1 Eu2 32.60(6) . . ?
O4 Eu1 Eu2 103.69(16) 6_565 . ?
O4 Eu1 Eu2 154.31(15) . . ?
O11 Eu1 Eu2 136.21(17) . . ?
Eu2 Eu1 Eu2 58.845(16) 6_565 . ?
O8 Eu1 Eu2 153.56(14) . 2_657 ?
O8 Eu1 Eu2 105.95(15) 6_565 2_657 ?
O3 Eu1 Eu2 32.58(6) . 2_657 ?
O1 Eu1 Eu2 84.05(10) 6_565 2_657 ?
O1 Eu1 Eu2 32.71(10) . 2_657 ?
O2 Eu1 Eu2 83.81(12) . 2_657 ?
O4 Eu1 Eu2 66.69(15) 6_565 2_657 ?
O4 Eu1 Eu2 105.54(15) . 2_657 ?
O11 Eu1 Eu2 136.15(18) . 2_657 ?
Eu2 Eu1 Eu2 87.640(15) 6_565 2_657 ?
Eu2 Eu1 Eu2 58.449(14) . 2_657 ?
O1 Eu2 O5 139.8(2) . . ?
O1 Eu2 O2 65.93(16) . . ?
O5 Eu2 O2 142.2(2) . . ?
O1 Eu2 O3 101.64(17) . 5_667 ?
O5 Eu2 O3 78.8(2) . 5_667 ?
O2 Eu2 O3 66.86(18) . 5_667 ?
O1 Eu2 O1 67.06(18) . 2_657 ?
O5 Eu2 O1 77.16(19) . 2_657 ?
O2 Eu2 O1 101.52(17) . 2_657 ?
O3 Eu2 O1 65.94(16) 5_667 2_657 ?
O1 Eu2 O9 79.88(18) . . ?
O5 Eu2 O9 126.2(2) . . ?
O2 Eu2 O9 76.8(2) . . ?
O3 Eu2 O9 138.6(2) 5_667 . ?
O1 Eu2 O9 143.74(19) 2_657 . ?
O1 Eu2 O10 140.9(2) . . ?
O5 Eu2 O10 78.8(3) . . ?
O2 Eu2 O10 77.8(2) . . ?
O3 Eu2 O10 75.7(2) 5_667 . ?
O1 Eu2 O10 137.8(2) 2_657 . ?
O9 Eu2 O10 77.9(2) . . ?
O1 Eu2 O12 76.4(2) . . ?
O5 Eu2 O12 78.7(3) . . ?
O2 Eu2 O12 138.6(2) . . ?
O3 Eu2 O12 140.6(2) 5_667 . ?
O1 Eu2 O12 77.7(2) 2_657 . ?
O9 Eu2 O12 80.5(2) . . ?
O10 Eu2 O12 130.1(3) . . ?
O1 Eu2 Eu2 34.06(10) . 2_657 ?
O5 Eu2 Eu2 107.17(17) . 2_657 ?
O2 Eu2 Eu2 86.72(13) . 2_657 ?
O3 Eu2 Eu2 86.50(13) 5_667 2_657 ?
O1 Eu2 Eu2 33.53(10) 2_657 2_657 ?
O9 Eu2 Eu2 111.16(15) . 2_657 ?
O10 Eu2 Eu2 159.9(2) . 2_657 ?
O12 Eu2 Eu2 69.9(2) . 2_657 ?
O1 Eu2 Eu2 86.23(10) . 6_565 ?
O5 Eu2 Eu2 109.7(2) . 6_565 ?
O2 Eu2 Eu2 33.55(12) . 6_565 ?
O3 Eu2 Eu2 33.75(11) 5_667 6_565 ?
O1 Eu2 Eu2 86.28(10) 2_657 6_565 ?
O9 Eu2 Eu2 106.63(16) . 6_565 ?
O10 Eu2 Eu2 70.0(2) . 6_565 ?
O12 Eu2 Eu2 159.9(2) . 6_565 ?
Eu2 Eu2 Eu2 90.0 2_657 6_565 ?
O1 Eu2 Eu1 33.12(10) . . ?
O5 Eu2 Eu1 162.76(16) . . ?
O2 Eu2 Eu1 33.48(12) . . ?
O3 Eu2 Eu1 87.73(12) 5_667 . ?
O1 Eu2 Eu1 87.59(10) 2_657 . ?
O9 Eu2 Eu1 71.08(15) . . ?
O10 Eu2 Eu1 108.40(18) . . ?
O12 Eu2 Eu1 106.1(2) . . ?
Eu2 Eu2 Eu1 60.838(13) 2_657 . ?
Eu2 Eu2 Eu1 60.577(8) 6_565 . ?
O1 Eu2 Eu1 87.91(10) . 5_667 ?
O5 Eu2 Eu1 70.47(17) . 5_667 ?
O2 Eu2 Eu1 87.68(13) . 5_667 ?
O3 Eu2 Eu1 33.28(12) 5_667 5_667 ?
O1 Eu2 Eu1 33.37(10) 2_657 5_667 ?
O9 Eu2 Eu1 163.14(15) . 5_667 ?
O10 Eu2 Eu1 105.40(19) . 5_667 ?
O12 Eu2 Eu1 108.03(17) . 5_667 ?
Eu2 Eu2 Eu1 60.714(12) 2_657 5_667 ?
Eu2 Eu2 Eu1 60.618(8) 6_565 5_667 ?
Eu1 Eu2 Eu1 92.362(15) . 5_667 ?
O7 S1 O6 119.3(4) . . ?
O7 S1 C7 107.5(4) . . ?
O6 S1 C7 108.9(4) . . ?
O7 S1 C8 109.0(4) . . ?
O6 S1 C8 108.2(4) . . ?
C7 S1 C8 102.7(3) . . ?
Eu2 O1 Eu2 112.41(18) . 2_657 ?
Eu2 O1 Eu1 114.91(16) . . ?
Eu2 O1 Eu1 113.92(17) 2_657 . ?
Eu2 O2 Eu2 112.9(2) 6_565 . ?
Eu2 O2 Eu1 113.92(14) 6_565 . ?
Eu2 O2 Eu1 113.92(14) . . ?
Eu2 O3 Eu2 112.5(2) 2_657 5_667 ?
Eu2 O3 Eu1 114.14(14) 2_657 . ?
Eu2 O3 Eu1 114.14(14) 5_667 . ?
C1 O4 Eu1 139.5(6) . . ?
C1 O5 Eu2 136.2(6) 5_667 . ?
C14 O8 Eu1 139.8(5) . . ?
C14 O9 Eu2 132.6(5) 6_565 . ?
N1 O10 Eu2 137.1(7) . . ?
O5 C1 O4 127.0(8) 5_667 . ?
O5 C1 C2 116.8(8) 5_667 . ?
O4 C1 C2 116.2(8) . . ?
C4 C2 C3 122.0(8) . . ?
C4 C2 C1 119.0(9) . . ?
C3 C2 C1 118.9(8) . . ?
C2 C3 C5 120.6(8) . . ?
C2 C3 H3 119.7 . . ?
C5 C3 H3 119.7 . . ?
C2 C4 C6 118.0(9) . . ?
C2 C4 H4 121.0 . . ?
C6 C4 H4 121.0 . . ?
C7 C5 C3 117.9(8) . . ?
C7 C5 H5 121.1 . . ?
C3 C5 H5 121.1 . . ?
C7 C6 C4 119.8(8) . . ?
C7 C6 H6 120.1 . . ?
C4 C6 H6 120.1 . . ?
C6 C7 C5 121.7(8) . . ?
C6 C7 S1 120.0(6) . . ?
C5 C7 S1 118.3(7) . . ?
C9 C8 C10 122.2(7) . . ?
C9 C8 S1 118.0(6) . . ?
C10 C8 S1 119.7(7) . . ?
C8 C9 C11 118.0(7) . . ?
C8 C9 H9 121.0 . . ?
C11 C9 H9 121.0 . . ?
C8 C10 C12 119.1(8) . . ?
C8 C10 H10 120.5 . . ?
C12 C10 H10 120.5 . . ?
C13 C11 C9 119.3(7) 7_667 . ?
C13 C11 H11 120.3 7_667 . ?
C9 C11 H11 120.3 . . ?
C13 C12 C10 119.8(7) 7_667 . ?
C13 C12 H12 120.1 7_667 . ?
C10 C12 H12 120.1 . . ?
C12 C13 C11 121.6(7) 7_667 7_667 ?
C12 C13 C14 120.4(7) 7_667 . ?
C11 C13 C14 118.0(7) 7_667 . ?
O9 C14 O8 126.1(7) 6_565 . ?
O9 C14 C13 118.1(7) 6_565 . ?
O8 C14 C13 115.7(7) . . ?
O10 N1 O10 124.9(12) . 6_565 ?
O10 N1 O13 117.5(6) . . ?
O10 N1 O13 117.5(6) 6_565 . ?

_refine_diff_density_max         1.389
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.139


####################################################################### 
# 
# 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_2D_Tb_SDBA
_database_code_depnum_ccdc_archive 'CCDC 2165651'
loop_
_audit_author_name
_audit_author_address
'Nikos Panagiotou'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2022-04-10 deposited with the CCDC.	2022-06-10 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         'C28 H16 N O22 S2 Tb3'
_chemical_formula_sum            'C28 H16 N O22 S2 Tb3'
_chemical_formula_weight         1259.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   29.2977(6)
_cell_length_b                   18.5101(4)
_cell_length_c                   14.4231(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.508(2)
_cell_angle_gamma                90
_cell_volume                     7605.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103.8(9)
_cell_measurement_reflns_used    6070
_cell_measurement_theta_min      4.4730
_cell_measurement_theta_max      72.0200

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    14.381
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.629
_oxdiff_exptl_absorpt_empirical_full_max 2.112
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103.8(9)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            15142
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.873
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_full        66.999
_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             7006
_reflns_number_gt                5704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_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_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0965P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7006
_refine_ls_number_parameters     262
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_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
Tb1 Tb 0.40609(2) 0.500000 0.03208(3) 0.04993(13) Uani 1 2 d S T P . .
Tb2 Tb 0.52544(2) 0.39617(2) 0.13522(2) 0.05479(12) Uani 1 1 d . . . . .
S1 S 0.32540(4) 0.17065(9) 0.42500(9) 0.0628(3) Uani 1 1 d . . . . .
O1 O 0.43418(14) 0.500000 -0.1148(3) 0.0431(9) Uani 1 2 d S T P . .
O2 O 0.45797(10) 0.59520(18) 0.0132(2) 0.0450(7) Uani 1 1 d . . . . .
O3 O 0.48155(14) 0.500000 0.1427(3) 0.0449(9) Uani 1 2 d S T P . .
O4 O 0.40094(13) 0.4119(2) 0.1479(3) 0.0628(9) Uani 1 1 d . . . . .
O5 O 0.46807(14) 0.3507(3) 0.2061(3) 0.0742(12) Uani 1 1 d . . . . .
O6 O 0.35117(15) 0.1046(3) 0.4465(3) 0.0755(12) Uani 1 1 d . . . . .
O7 O 0.31716(14) 0.2127(3) 0.5032(3) 0.0775(13) Uani 1 1 d . . . . .
O8 O 0.60321(13) 0.3584(2) 0.1722(3) 0.0650(10) Uani 1 1 d . . . . .
O9 O 0.35932(13) 0.4186(2) -0.0766(3) 0.0621(9) Uani 1 1 d . . . . .
O10 O 0.55352(17) 0.4284(4) 0.2943(3) 0.1044(19) Uani 1 1 d . U . . .
O11 O 0.32652(19) 0.500000 0.0618(4) 0.0671(14) Uani 1 2 d S T P . .
O12 O 0.51817(18) 0.2761(3) 0.0815(5) 0.1025(18) Uani 1 1 d . . . . .
C1 C 0.42520(19) 0.3623(4) 0.1984(4) 0.0646(14) Uani 1 1 d . . . . .
C2 C 0.39956(19) 0.3145(3) 0.2540(4) 0.0607(13) Uani 1 1 d . . . . .
C3 C 0.4213(2) 0.2541(4) 0.2981(5) 0.0735(17) Uani 1 1 d . . . . .
H3 H 0.451677 0.243174 0.293661 0.088 Uiso 1 1 calc R U . . .
C4 C 0.3540(2) 0.3305(4) 0.2590(5) 0.0786(18) Uani 1 1 d . . . . .
H4 H 0.338700 0.370478 0.227080 0.094 Uiso 1 1 calc R U . . .
C5 C 0.3983(2) 0.2087(4) 0.3494(5) 0.0699(15) Uani 1 1 d . . . . .
H5 H 0.413112 0.167476 0.378785 0.084 Uiso 1 1 calc R U . . .
C6 C 0.3314(2) 0.2867(4) 0.3114(5) 0.0792(18) Uani 1 1 d . . . . .
H6 H 0.301242 0.298051 0.316804 0.095 Uiso 1 1 calc R U . . .
C7 C 0.35399(17) 0.2254(3) 0.3562(3) 0.0548(11) Uani 1 1 d . . . . .
C8 C 0.27042(18) 0.1529(3) 0.3476(4) 0.0595(12) Uani 1 1 d . . . . .
C9 C 0.26912(19) 0.1087(3) 0.2694(4) 0.0625(13) Uani 1 1 d . . . . .
H9 H 0.296261 0.086638 0.260228 0.075 Uiso 1 1 calc R U . . .
C10 C 0.23045(19) 0.1852(4) 0.3629(4) 0.0661(15) Uani 1 1 d . . . . .
H10 H 0.232083 0.215104 0.415347 0.079 Uiso 1 1 calc R U . . .
C11 C 0.22630(19) 0.0981(3) 0.2049(4) 0.0606(13) Uani 1 1 d . . . . .
H11 H 0.224759 0.069422 0.151334 0.073 Uiso 1 1 calc R U . . .
C12 C 0.18808(18) 0.1729(3) 0.2997(4) 0.0624(13) Uani 1 1 d . . . . .
H12 H 0.160815 0.193370 0.310548 0.075 Uiso 1 1 calc R U . . .
C13 C 0.68590(17) 0.3700(3) 0.2201(4) 0.0541(11) Uani 1 1 d . . . . .
C14 C 0.63973(17) 0.3838(3) 0.1502(4) 0.0549(12) Uani 1 1 d . . . . .
N1 N 0.5584(9) 0.500000 0.3349(10) 0.215(8) Uani 1 2 d DS TU P . .
O13 O 0.5700(14) 0.500000 0.4388(10) 0.407(18) Uani 1 2 d DS TU P . .


_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 O4 2.365(4) . ?
Tb1 O4 2.365(4) 6_565 ?
Tb1 O9 2.367(4) . ?
Tb1 O9 2.367(4) 6_565 ?
Tb1 O2 2.384(3) . ?
Tb1 O2 2.384(3) 6_565 ?
Tb1 O3 2.405(4) . ?
Tb1 O1 2.446(4) . ?
Tb1 O11 2.467(6) . ?
Tb1 Tb2 3.9627(4) 6_565 ?
Tb1 Tb2 3.9627(4) . ?
Tb1 Tb2 3.9751(5) 2_655 ?
Tb2 O2 2.308(3) 5_665 ?
Tb2 O1 2.311(2) 5_665 ?
Tb2 O5 2.320(4) . ?
Tb2 O8 2.324(4) . ?
Tb2 O2 2.325(3) 6_565 ?
Tb2 O10 2.327(5) . ?
Tb2 O3 2.329(2) . ?
Tb2 O12 2.346(5) . ?
Tb2 Tb2 3.8366(6) 2_655 ?
Tb2 Tb2 3.8438(7) 6_565 ?
S1 O6 1.432(5) . ?
S1 O7 1.437(5) . ?
S1 C7 1.762(5) . ?
S1 C8 1.763(5) . ?
O4 C1 1.279(7) . ?
O5 C1 1.253(7) . ?
O8 C14 1.275(7) . ?
O9 C14 1.247(7) 2_655 ?
O10 N1 1.443(8) . ?
C1 C2 1.507(8) . ?
C2 C3 1.368(9) . ?
C2 C4 1.385(8) . ?
C3 C5 1.392(9) . ?
C3 H3 0.9300 . ?
C4 C6 1.377(9) . ?
C4 H4 0.9300 . ?
C5 C7 1.360(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(9) . ?
C6 H6 0.9300 . ?
C8 C10 1.378(8) . ?
C8 C9 1.387(8) . ?
C9 C11 1.390(8) . ?
C9 H9 0.9300 . ?
C10 C12 1.376(7) . ?
C10 H10 0.9300 . ?
C11 C13 1.385(8) 8_455 ?
C11 H11 0.9300 . ?
C12 C13 1.385(8) 8_455 ?
C12 H12 0.9300 . ?
C13 C14 1.508(7) . ?
N1 O13 1.457(14) . ?

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
O4 Tb1 O4 87.3(2) . 6_565 ?
O4 Tb1 O9 84.58(15) . . ?
O4 Tb1 O9 141.66(14) 6_565 . ?
O4 Tb1 O9 141.66(14) . 6_565 ?
O4 Tb1 O9 84.58(15) 6_565 6_565 ?
O9 Tb1 O9 79.1(2) . 6_565 ?
O4 Tb1 O2 137.60(12) . . ?
O4 Tb1 O2 73.65(13) 6_565 . ?
O9 Tb1 O2 132.91(13) . . ?
O9 Tb1 O2 74.90(12) 6_565 . ?
O4 Tb1 O2 73.65(13) . 6_565 ?
O4 Tb1 O2 137.60(12) 6_565 6_565 ?
O9 Tb1 O2 74.90(12) . 6_565 ?
O9 Tb1 O2 132.91(13) 6_565 6_565 ?
O2 Tb1 O2 95.32(15) . 6_565 ?
O4 Tb1 O3 74.45(12) . . ?
O4 Tb1 O3 74.46(12) 6_565 . ?
O9 Tb1 O3 137.68(11) . . ?
O9 Tb1 O3 137.68(11) 6_565 . ?
O2 Tb1 O3 64.16(10) . . ?
O2 Tb1 O3 64.16(10) 6_565 . ?
O4 Tb1 O1 134.57(11) . . ?
O4 Tb1 O1 134.57(11) 6_565 . ?
O9 Tb1 O1 71.72(12) . . ?
O9 Tb1 O1 71.72(12) 6_565 . ?
O2 Tb1 O1 63.14(10) . . ?
O2 Tb1 O1 63.14(10) 6_565 . ?
O3 Tb1 O1 97.55(15) . . ?
O4 Tb1 O11 70.03(13) . . ?
O4 Tb1 O11 70.03(13) 6_565 . ?
O9 Tb1 O11 71.98(14) . . ?
O9 Tb1 O11 71.97(14) 6_565 . ?
O2 Tb1 O11 132.34(8) . . ?
O2 Tb1 O11 132.34(8) 6_565 . ?
O3 Tb1 O11 130.11(18) . . ?
O1 Tb1 O11 132.34(17) . . ?
O4 Tb1 Tb2 105.42(9) . 6_565 ?
O4 Tb1 Tb2 66.21(9) 6_565 6_565 ?
O9 Tb1 Tb2 151.76(10) . 6_565 ?
O9 Tb1 Tb2 105.26(10) 6_565 6_565 ?
O2 Tb1 Tb2 32.25(7) . 6_565 ?
O2 Tb1 Tb2 82.60(7) 6_565 6_565 ?
O3 Tb1 Tb2 32.57(5) . 6_565 ?
O1 Tb1 Tb2 83.06(8) . 6_565 ?
O11 Tb1 Tb2 136.19(10) . 6_565 ?
O4 Tb1 Tb2 66.21(9) . . ?
O4 Tb1 Tb2 105.42(9) 6_565 . ?
O9 Tb1 Tb2 105.26(10) . . ?
O9 Tb1 Tb2 151.77(10) 6_565 . ?
O2 Tb1 Tb2 82.60(7) . . ?
O2 Tb1 Tb2 32.25(7) 6_565 . ?
O3 Tb1 Tb2 32.57(5) . . ?
O1 Tb1 Tb2 83.06(8) . . ?
O11 Tb1 Tb2 136.19(10) . . ?
Tb2 Tb1 Tb2 58.025(11) 6_565 . ?
O4 Tb1 Tb2 102.69(11) . 2_655 ?
O4 Tb1 Tb2 152.48(10) 6_565 2_655 ?
O9 Tb1 Tb2 65.57(10) . 2_655 ?
O9 Tb1 Tb2 101.67(10) 6_565 2_655 ?
O2 Tb1 Tb2 82.08(8) . 2_655 ?
O2 Tb1 Tb2 31.51(8) 6_565 2_655 ?
O3 Tb1 Tb2 83.49(10) . 2_655 ?
O1 Tb1 Tb2 32.27(4) . 2_655 ?
O11 Tb1 Tb2 137.47(10) . 2_655 ?
Tb2 Tb1 Tb2 86.341(10) 6_565 2_655 ?
Tb2 Tb1 Tb2 57.806(10) . 2_655 ?
O2 Tb2 O1 66.39(13) 5_665 5_665 ?
O2 Tb2 O5 139.90(14) 5_665 . ?
O1 Tb2 O5 143.42(16) 5_665 . ?
O2 Tb2 O8 79.98(13) 5_665 . ?
O1 Tb2 O8 77.05(14) 5_665 . ?
O5 Tb2 O8 124.20(15) . . ?
O2 Tb2 O2 67.61(12) 5_665 6_565 ?
O1 Tb2 O2 102.50(13) 5_665 6_565 ?
O5 Tb2 O2 77.49(13) . 6_565 ?
O8 Tb2 O2 144.02(13) . 6_565 ?
O2 Tb2 O10 142.54(16) 5_665 . ?
O1 Tb2 O10 80.7(2) 5_665 . ?
O5 Tb2 O10 77.54(19) . . ?
O8 Tb2 O10 75.46(18) . . ?
O2 Tb2 O10 140.46(16) 6_565 . ?
O2 Tb2 O3 102.94(14) 5_665 . ?
O1 Tb2 O3 67.93(13) 5_665 . ?
O5 Tb2 O3 79.31(15) . . ?
O8 Tb2 O3 139.50(14) . . ?
O2 Tb2 O3 66.26(13) 6_565 . ?
O10 Tb2 O3 79.3(2) . . ?
O2 Tb2 O12 77.39(19) 5_665 . ?
O1 Tb2 O12 139.02(19) 5_665 . ?
O5 Tb2 O12 77.5(2) . . ?
O8 Tb2 O12 78.42(17) . . ?
O2 Tb2 O12 79.59(15) 6_565 . ?
O10 Tb2 O12 123.5(3) . . ?
O3 Tb2 O12 142.02(15) . . ?
O2 Tb2 Tb2 34.24(7) 5_665 2_655 ?
O1 Tb2 Tb2 87.67(11) 5_665 2_655 ?
O5 Tb2 Tb2 107.38(11) . 2_655 ?
O8 Tb2 Tb2 111.14(10) . 2_655 ?
O2 Tb2 Tb2 33.96(8) 6_565 2_655 ?
O10 Tb2 Tb2 165.1(2) . 2_655 ?
O3 Tb2 Tb2 87.68(11) . 2_655 ?
O12 Tb2 Tb2 71.36(16) . 2_655 ?
O2 Tb2 Tb2 86.03(8) 5_665 6_565 ?
O1 Tb2 Tb2 33.75(9) 5_665 6_565 ?
O5 Tb2 Tb2 111.29(13) . 6_565 ?
O8 Tb2 Tb2 107.52(11) . 6_565 ?
O2 Tb2 Tb2 86.06(8) 6_565 6_565 ?
O10 Tb2 Tb2 75.1(2) . 6_565 ?
O3 Tb2 Tb2 34.39(8) . 6_565 ?
O12 Tb2 Tb2 161.24(16) . 6_565 ?
Tb2 Tb2 Tb2 90.0 2_655 6_565 ?
O2 Tb2 Tb1 88.68(7) 5_665 . ?
O1 Tb2 Tb1 88.97(9) 5_665 . ?
O5 Tb2 Tb1 71.03(10) . . ?
O8 Tb2 Tb1 164.64(10) . . ?
O2 Tb2 Tb1 33.17(8) 6_565 . ?
O10 Tb2 Tb1 108.88(16) . . ?
O3 Tb2 Tb1 33.78(9) . . ?
O12 Tb2 Tb1 109.34(12) . . ?
Tb2 Tb2 Tb1 61.260(9) 2_655 . ?
Tb2 Tb2 Tb1 60.988(5) 6_565 . ?
O2 Tb2 Tb1 32.68(8) 5_665 5_665 ?
O1 Tb2 Tb1 34.39(10) 5_665 5_665 ?
O5 Tb2 Tb1 164.43(10) . 5_665 ?
O8 Tb2 Tb1 71.22(10) . 5_665 ?
O2 Tb2 Tb1 88.13(8) 6_565 5_665 ?
O10 Tb2 Tb1 111.23(16) . 5_665 ?
O3 Tb2 Tb1 89.51(10) . 5_665 ?
O12 Tb2 Tb1 106.08(17) . 5_665 ?
Tb2 Tb2 Tb1 60.933(9) 2_655 5_665 ?
Tb2 Tb2 Tb1 61.087(6) 6_565 5_665 ?
Tb1 Tb2 Tb1 93.658(10) . 5_665 ?
O6 S1 O7 118.0(3) . . ?
O6 S1 C7 108.5(3) . . ?
O7 S1 C7 108.7(3) . . ?
O6 S1 C8 109.6(3) . . ?
O7 S1 C8 107.6(3) . . ?
C7 S1 C8 103.6(2) . . ?
Tb2 O1 Tb2 112.51(17) 5_665 2_655 ?
Tb2 O1 Tb1 113.33(12) 5_665 . ?
Tb2 O1 Tb1 113.33(12) 2_655 . ?
Tb2 O2 Tb2 111.80(12) 5_665 6_565 ?
Tb2 O2 Tb1 115.81(13) 5_665 . ?
Tb2 O2 Tb1 114.59(13) 6_565 . ?
Tb2 O3 Tb2 111.23(17) . 6_565 ?
Tb2 O3 Tb1 113.65(12) . . ?
Tb2 O3 Tb1 113.65(12) 6_565 . ?
C1 O4 Tb1 141.1(4) . . ?
C1 O5 Tb2 135.4(4) . . ?
C14 O8 Tb2 131.8(3) . . ?
C14 O9 Tb1 140.1(3) 2_655 . ?
N1 O10 Tb2 127.9(7) . . ?
O5 C1 O4 125.9(5) . . ?
O5 C1 C2 117.8(5) . . ?
O4 C1 C2 116.4(5) . . ?
C3 C2 C4 119.9(6) . . ?
C3 C2 C1 119.5(5) . . ?
C4 C2 C1 120.6(6) . . ?
C2 C3 C5 120.7(5) . . ?
C2 C3 H3 119.7 . . ?
C5 C3 H3 119.7 . . ?
C6 C4 C2 119.7(6) . . ?
C6 C4 H4 120.2 . . ?
C2 C4 H4 120.2 . . ?
C7 C5 C3 119.3(6) . . ?
C7 C5 H5 120.4 . . ?
C3 C5 H5 120.4 . . ?
C4 C6 C7 119.8(6) . . ?
C4 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C5 C7 C6 120.6(5) . . ?
C5 C7 S1 119.8(5) . . ?
C6 C7 S1 119.6(4) . . ?
C10 C8 C9 121.5(5) . . ?
C10 C8 S1 120.2(5) . . ?
C9 C8 S1 118.2(4) . . ?
C8 C9 C11 118.4(5) . . ?
C8 C9 H9 120.8 . . ?
C11 C9 H9 120.8 . . ?
C12 C10 C8 119.4(5) . . ?
C12 C10 H10 120.3 . . ?
C8 C10 H10 120.3 . . ?
C13 C11 C9 120.4(5) 8_455 . ?
C13 C11 H11 119.8 8_455 . ?
C9 C11 H11 119.8 . . ?
C10 C12 C13 120.2(5) . 8_455 ?
C10 C12 H12 119.9 . . ?
C13 C12 H12 119.9 8_455 . ?
C11 C13 C12 120.0(5) 8 8 ?
C11 C13 C14 119.2(5) 8 . ?
C12 C13 C14 120.8(5) 8 . ?
O9 C14 O8 126.1(4) 2_655 . ?
O9 C14 C13 117.5(5) 2_655 . ?
O8 C14 C13 116.4(5) . . ?
O10 N1 O10 133.4(12) . 6_565 ?
O10 N1 O13 113.3(6) . . ?
O10 N1 O13 113.3(6) 6_565 . ?

_refine_diff_density_max         1.479
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.110


