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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_EuSCP_SQUEEZE
_database_code_depnum_ccdc_archive 'CCDC 1880636'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;
_audit_creation_date             2018-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        EuSCP
_chemical_formula_moiety         
'12(C5 H Eu1.67 N2 O11.50 S), Eu O8.97 [+ solvent]'
_chemical_formula_sum            'C60 H12 Eu21 N24 O146.97 S12 [+ solvent]'
_chemical_formula_weight         6996.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'

_cell_length_a                   17.7222(4)
_cell_length_b                   17.7222(4)
_cell_length_c                   17.7222(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5566.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14793
_cell_measurement_theta_min      2.2951
_cell_measurement_theta_max      27.4778
_cell_measurement_temperature    293(2)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.032
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             3230.8
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36501
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.964
_diffrn_reflns_theta_max         24.964
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1809
_reflns_number_total             1817
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.768
_refine_diff_density_min         -2.518
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1810
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+108.3249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
Eu1 \\sim Eu1': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O4WA \\sim O4WB: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Eu3) \\sim Ueq, Uanis(O4WA) \\sim Ueq, Uanis(O4WB) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Eu1')=0.5*(1-FVAR(2))
 Sof(Eu1)=0.5*FVAR(2)
 Sof(O4WB)=0.375*(1-FVAR(3))
 Sof(O4WA)=0.375*FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.24575(3) 0.0000 0.36801(3) 0.01427(15) Uani 0.9886(12) 2 d S TU P . 1
Eu1' Eu 0.194(2) 0.0000 0.394(2) 0.0143(6) Uani 0.0114(12) 2 d S TU P . 2
Eu2 Eu 0.19439(2) 0.19439(2) 0.19439(2) 0.01108(16) Uani 1 3 d S T P . .
N1 N 0.2023(3) 0.0950(3) 0.4623(3) 0.0163(12) Uani 1 1 d . . . . .
C1 C 0.1829(6) 0.2154(5) 0.5000 0.0178(19) Uani 1 2 d S TU P . .
H1A H 0.1742 0.2672 0.5000 0.021 Uiso 1 2 calc RS T P . .
C2 C 0.1911(4) 0.1667(4) 0.4385(4) 0.0189(14) Uani 1 1 d . U . . .
C3 C 0.1915(3) 0.1790(4) 0.3573(4) 0.0148(13) Uani 1 1 d . U . . .
O1 O 0.2015(3) 0.1212(2) 0.3150(2) 0.0158(10) Uani 1 1 d . . . . .
O2 O 0.1842(3) 0.2426(3) 0.3279(3) 0.0227(11) Uani 1 1 d . . . . .
O1W O 0.3288(6) 0.0000 0.5000 0.030(2) Uani 1 4 d S T P . .
O2W O 0.1095(4) 0.0000 0.3415(5) 0.0332(19) Uani 1 2 d S T P . .
O3W O 0.3532(3) 0.0872(3) 0.3604(3) 0.0295(12) Uani 1 1 d . . . . .
S1 S 0.25434(14) 0.0000 0.16367(13) 0.0176(5) Uani 1 2 d S T P . 1
O3 O 0.2833(4) 0.0000 0.2410(4) 0.0237(16) Uani 1 2 d S T P . 1
O4 O 0.2070(3) 0.0675(2) 0.1521(3) 0.0228(11) Uani 1 1 d . . . . 1
O5 O 0.3162(4) 0.0000 0.1105(4) 0.0288(17) Uani 1 2 d S T P . 1
O4WA O 0.1259(14) 0.0573(14) 0.0000 0.085(6) Uani 0.541(16) 2 d S TU P A 2
O4WB O 0.0683(17) 0.0683(17) 0.0683(17) 0.086(6) Uani 0.31(2) 3 d S TU P A 3
Eu3 Eu 0.0000 0.0000 0.0000 0.0688(9) Uani 1 24 d S 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 N1 2.494(5) 15 ?
Eu1 N1 2.494(5) . ?
Eu1 O1 2.473(4) . ?
Eu1 O1 2.473(4) 15 ?
Eu1 O1W 2.764(6) . ?
Eu1 O2W 2.459(7) . ?
Eu1 O3W 2.456(5) . ?
Eu1 O3W 2.456(5) 15 ?
Eu1 O3 2.347(7) . ?
Eu1' N1 3.06(3) 14_556 ?
Eu1' N1 3.06(3) 4_556 ?
Eu1' N1 2.08(2) 15 ?
Eu1' N1 2.08(2) . ?
Eu1' C2 3.059(13) . ?
Eu1' C2 3.059(13) 15 ?
Eu1' C3 3.238(10) . ?
Eu1' C3 3.238(10) 15 ?
Eu1' O1 2.57(2) 15 ?
Eu1' O1 2.57(2) . ?
Eu1' O1W 3.04(4) . ?
Eu1' O2W 1.76(4) . ?
Eu2 C3 2.900(6) 5 ?
Eu2 C3 2.900(6) 9 ?
Eu2 C3 2.900(6) . ?
Eu2 O1 2.502(4) . ?
Eu2 O1 2.502(4) 9 ?
Eu2 O1 2.502(4) 5 ?
Eu2 O2 2.522(5) 9 ?
Eu2 O2 2.522(5) 5 ?
Eu2 O2 2.522(5) . ?
Eu2 O4 2.380(4) . ?
Eu2 O4 2.380(4) 5 ?
Eu2 O4 2.380(4) 9 ?
N1 Eu1' 3.06(3) 14_556 ?
N1 N1 1.336(11) 14_556 ?
N1 C2 1.354(9) . ?
C1 C2 1.397(9) 14_556 ?
C1 C2 1.397(9) . ?
C2 C3 1.456(9) . ?
C3 O1 1.281(8) . ?
C3 O2 1.249(8) . ?
O1W Eu1 2.764(6) 14_556 ?
O1W Eu1' 3.04(4) 14_556 ?
S1 O3 1.464(7) . ?
S1 O4 1.476(5) . ?
S1 O4 1.476(5) 15 ?
S1 O5 1.445(8) . ?
O4WA Eu3 2.45(3) . ?
O4WB Eu3 2.10(5) . ?
Eu3 O4WA 2.45(3) 21 ?
Eu3 O4WA 2.45(3) 13 ?
Eu3 O4WA 2.45(3) 5 ?
Eu3 O4WA 2.45(3) 17 ?
Eu3 O4WB 2.10(5) 3 ?
Eu3 O4WB 2.10(5) 2 ?
Eu3 O4WB 2.10(5) 15 ?
Eu3 O4WB 2.10(5) 13 ?
Eu3 O4WB 2.10(5) 16 ?
Eu3 O4WB 2.10(5) 14 ?
Eu3 O4WB 2.10(5) 4 ?

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
N1 Eu1 N1 85.0(2) . 15 ?
N1 Eu1 O1W 66.24(18) 15 . ?
N1 Eu1 O1W 66.24(18) . . ?
O1 Eu1 N1 64.55(15) 15 15 ?
O1 Eu1 N1 138.06(17) 15 . ?
O1 Eu1 N1 138.06(17) . 15 ?
O1 Eu1 N1 64.55(15) . . ?
O1 Eu1 O1 120.7(2) . 15 ?
O1 Eu1 O1W 119.38(10) . . ?
O1 Eu1 O1W 119.38(10) 15 . ?
O2W Eu1 N1 79.9(2) . 15 ?
O2W Eu1 N1 79.9(2) . . ?
O2W Eu1 O1 67.44(13) . . ?
O2W Eu1 O1 67.44(13) . 15 ?
O2W Eu1 O1W 133.2(3) . . ?
O3W Eu1 N1 134.50(17) 15 . ?
O3W Eu1 N1 81.46(18) . . ?
O3W Eu1 N1 134.50(17) . 15 ?
O3W Eu1 N1 81.46(18) 15 15 ?
O3W Eu1 O1 71.23(16) . . ?
O3W Eu1 O1 140.46(17) . 15 ?
O3W Eu1 O1 71.22(16) 15 15 ?
O3W Eu1 O1 140.46(17) 15 . ?
O3W Eu1 O1W 68.52(18) . . ?
O3W Eu1 O1W 68.52(18) 15 . ?
O3W Eu1 O2W 138.65(14) . . ?
O3W Eu1 O2W 138.65(14) 15 . ?
O3W Eu1 O3W 77.9(3) . 15 ?
O3 Eu1 N1 136.88(12) . . ?
O3 Eu1 N1 136.88(12) . 15 ?
O3 Eu1 O1 74.05(13) . 15 ?
O3 Eu1 O1 74.05(13) . . ?
O3 Eu1 O1W 131.4(3) . . ?
O3 Eu1 O2W 95.5(3) . . ?
O3 Eu1 O3W 74.17(18) . . ?
O3 Eu1 O3W 74.17(18) . 15 ?
N1 Eu1' N1 87.6(13) . 4_556 ?
N1 Eu1' N1 87.6(13) 15 14_556 ?
N1 Eu1' N1 20.8(5) 15 4_556 ?
N1 Eu1' N1 20.8(5) . 14_556 ?
N1 Eu1' N1 108.2(18) . 15 ?
N1 Eu1' N1 66.9(9) 14_556 4_556 ?
N1 Eu1' C2 129.3(16) . 15 ?
N1 Eu1' C2 21.3(3) . . ?
N1 Eu1' C2 108.5(12) 4_556 . ?
N1 Eu1' C2 21.3(3) 15 15 ?
N1 Eu1' C2 41.7(4) 14_556 . ?
N1 Eu1' C2 108.5(12) 14_556 15 ?
N1 Eu1' C2 41.7(4) 4_556 15 ?
N1 Eu1' C2 129.3(16) 15 . ?
N1 Eu1' C3 68.2(3) 4_556 15 ?
N1 Eu1' C3 155.7(16) . 15 ?
N1 Eu1' C3 135.0(11) 14_556 15 ?
N1 Eu1' C3 47.5(3) . . ?
N1 Eu1' C3 47.5(3) 15 15 ?
N1 Eu1' C3 68.2(3) 14_556 . ?
N1 Eu1' C3 135.0(11) 4_556 . ?
N1 Eu1' C3 155.7(16) 15 . ?
N1 Eu1' O1 173(2) 15 . ?
N1 Eu1' O1 68.7(2) . . ?
N1 Eu1' O1 68.7(2) 15 15 ?
N1 Eu1' O1 173(2) . 15 ?
N1 Eu1' O1W 65.5(10) . . ?
N1 Eu1' O1W 65.5(10) 15 . ?
C2 Eu1' C2 150.0(15) 15 . ?
C2 Eu1' C3 26.54(17) 15 15 ?
C2 Eu1' C3 176.1(15) 15 . ?
C2 Eu1' C3 26.54(17) . . ?
C2 Eu1' C3 176.1(15) . 15 ?
C3 Eu1' C3 156.8(14) . 15 ?
O1 Eu1' N1 155.9(12) 15 14_556 ?
O1 Eu1' N1 89.5(4) 15 4_556 ?
O1 Eu1' N1 155.9(12) . 4_556 ?
O1 Eu1' N1 89.5(4) . 14_556 ?
O1 Eu1' C2 161.8(15) 15 . ?
O1 Eu1' C2 48.20(16) . . ?
O1 Eu1' C2 161.8(15) . 15 ?
O1 Eu1' C2 48.20(16) 15 15 ?
O1 Eu1' C3 135.3(15) . 15 ?
O1 Eu1' C3 21.83(16) . . ?
O1 Eu1' C3 21.83(16) 15 15 ?
O1 Eu1' C3 135.3(15) 15 . ?
O1 Eu1' O1 113.6(15) . 15 ?
O1 Eu1' O1W 107.3(11) 15 . ?
O1 Eu1' O1W 107.3(11) . . ?
O1W Eu1' N1 56.4(7) . 14_556 ?
O1W Eu1' N1 56.4(7) . 4_556 ?
O1W Eu1' C2 81.6(8) . . ?
O1W Eu1' C2 81.6(8) . 15 ?
O1W Eu1' C3 97.8(8) . 15 ?
O1W Eu1' C3 97.8(8) . . ?
O2W Eu1' N1 118.6(16) . 4_556 ?
O2W Eu1' N1 111.5(15) . . ?
O2W Eu1' N1 118.6(16) . 14_556 ?
O2W Eu1' N1 111.5(15) . 15 ?
O2W Eu1' C2 96.9(9) . . ?
O2W Eu1' C2 96.9(9) . 15 ?
O2W Eu1' C3 83.2(8) . 15 ?
O2W Eu1' C3 83.2(8) . . ?
O2W Eu1' O1 75.9(10) . . ?
O2W Eu1' O1 75.9(10) . 15 ?
O2W Eu1' O1W 174(2) . . ?
C3 Eu2 C3 96.29(17) . 5 ?
C3 Eu2 C3 96.30(17) . 9 ?
C3 Eu2 C3 96.30(17) 5 9 ?
O1 Eu2 C3 122.38(16) 9 5 ?
O1 Eu2 C3 122.38(16) 5 . ?
O1 Eu2 C3 91.19(16) . 5 ?
O1 Eu2 C3 26.13(16) 9 9 ?
O1 Eu2 C3 26.13(16) 5 5 ?
O1 Eu2 C3 26.13(16) . . ?
O1 Eu2 C3 122.38(16) . 9 ?
O1 Eu2 C3 91.19(16) 9 . ?
O1 Eu2 C3 91.19(16) 5 9 ?
O1 Eu2 O1 115.17(7) . 5 ?
O1 Eu2 O1 115.17(7) . 9 ?
O1 Eu2 O1 115.17(7) 9 5 ?
O1 Eu2 O2 121.99(15) . 9 ?
O1 Eu2 O2 51.55(14) 5 5 ?
O1 Eu2 O2 51.56(14) . . ?
O1 Eu2 O2 51.55(14) 9 9 ?
O1 Eu2 O2 68.04(15) 5 9 ?
O1 Eu2 O2 68.04(15) 9 . ?
O1 Eu2 O2 121.99(15) 5 . ?
O1 Eu2 O2 68.04(15) . 5 ?
O1 Eu2 O2 121.99(15) 9 5 ?
O2 Eu2 C3 70.88(16) 5 . ?
O2 Eu2 C3 25.43(17) 5 5 ?
O2 Eu2 C3 99.52(17) . 5 ?
O2 Eu2 C3 99.52(17) 9 . ?
O2 Eu2 C3 70.88(16) 9 5 ?
O2 Eu2 C3 25.43(17) . . ?
O2 Eu2 C3 99.52(17) 5 9 ?
O2 Eu2 C3 25.43(17) 9 9 ?
O2 Eu2 C3 70.88(16) . 9 ?
O2 Eu2 O2 76.90(18) 5 . ?
O2 Eu2 O2 76.90(18) 5 9 ?
O2 Eu2 O2 76.90(18) 9 . ?
O4 Eu2 C3 160.62(17) 5 . ?
O4 Eu2 C3 81.97(17) 9 . ?
O4 Eu2 C3 103.08(18) 9 9 ?
O4 Eu2 C3 160.62(17) . 9 ?
O4 Eu2 C3 103.08(18) 5 5 ?
O4 Eu2 C3 81.97(17) . 5 ?
O4 Eu2 C3 103.08(18) . . ?
O4 Eu2 C3 160.62(17) 9 5 ?
O4 Eu2 C3 81.97(17) 5 9 ?
O4 Eu2 O1 150.57(16) 9 5 ?
O4 Eu2 O1 150.57(16) 5 . ?
O4 Eu2 O1 77.00(15) 5 5 ?
O4 Eu2 O1 77.00(15) 9 9 ?
O4 Eu2 O1 150.57(16) . 9 ?
O4 Eu2 O1 78.73(16) 5 9 ?
O4 Eu2 O1 78.73(16) . 5 ?
O4 Eu2 O1 78.73(16) 9 . ?
O4 Eu2 O1 77.00(15) . . ?
O4 Eu2 O2 128.49(16) 5 5 ?
O4 Eu2 O2 87.21(17) 5 9 ?
O4 Eu2 O2 146.27(16) 9 5 ?
O4 Eu2 O2 128.49(16) . . ?
O4 Eu2 O2 87.21(17) 9 . ?
O4 Eu2 O2 128.49(16) 9 9 ?
O4 Eu2 O2 146.27(16) 5 . ?
O4 Eu2 O2 146.27(16) . 9 ?
O4 Eu2 O2 87.21(17) . 5 ?
O4 Eu2 O4 79.66(18) 9 . ?
O4 Eu2 O4 79.66(18) 5 . ?
O4 Eu2 O4 79.66(18) 9 5 ?
Eu1' N1 Eu1' 92.1(13) . 14_556 ?
N1 N1 Eu1 132.07(12) 14_556 . ?
N1 N1 Eu1' 125.6(9) 14_556 . ?
N1 N1 Eu1' 33.6(4) 14_556 14_556 ?
N1 N1 C2 108.1(4) 14_556 . ?
C2 N1 Eu1 118.1(4) . . ?
C2 N1 Eu1' 124.7(10) . . ?
C2 N1 Eu1' 140.3(6) . 14_556 ?
C2 C1 C2 102.4(8) . 14_556 ?
N1 C2 Eu1' 34.0(8) . . ?
N1 C2 C1 110.7(6) . . ?
N1 C2 C3 116.5(6) . . ?
C1 C2 Eu1' 143.1(9) . . ?
C1 C2 C3 132.8(7) . . ?
C3 C2 Eu1' 83.6(8) . . ?
Eu2 C3 Eu1' 107.0(7) . . ?
C2 C3 Eu1' 69.9(8) . . ?
C2 C3 Eu2 176.8(5) . . ?
O1 C3 Eu1' 48.2(8) . . ?
O1 C3 Eu2 59.3(3) . . ?
O1 C3 C2 117.4(6) . . ?
O2 C3 Eu1' 165.9(8) . . ?
O2 C3 Eu2 60.1(3) . . ?
O2 C3 C2 123.1(6) . . ?
O2 C3 O1 119.4(6) . . ?
Eu1 O1 Eu2 142.26(19) . . ?
Eu2 O1 Eu1' 153.7(8) . . ?
C3 O1 Eu1 121.0(4) . . ?
C3 O1 Eu1' 110.0(9) . . ?
C3 O1 Eu2 94.5(4) . . ?
C3 O2 Eu2 94.5(4) . . ?
Eu1 O1W Eu1 115.6(4) . 14_556 ?
Eu1' O1W Eu1' 76.4(16) . 14_556 ?
O3 S1 O4 109.2(3) . 15 ?
O3 S1 O4 109.2(3) . . ?
O4 S1 O4 108.4(4) . 15 ?
O5 S1 O3 110.2(5) . . ?
O5 S1 O4 109.9(3) . 15 ?
O5 S1 O4 109.9(3) . . ?
S1 O3 Eu1 143.0(5) . . ?
S1 O4 Eu2 140.8(3) . . ?
O4WA Eu3 O4WA 180.0(12) 5 17 ?
O4WA Eu3 O4WA 67.9(4) 17 13 ?
O4WA Eu3 O4WA 112.1(4) 5 13 ?
O4WA Eu3 O4WA 112.1(4) 5 21 ?
O4WA Eu3 O4WA 67.9(4) 13 21 ?
O4WA Eu3 O4WA 67.9(4) 17 21 ?
O4WB Eu3 O4WB 70.529(1) . 15 ?
O4WB Eu3 O4WB 70.5 13 2 ?
O4WB Eu3 O4WB 70.529(1) 13 4 ?
O4WB Eu3 O4WB 180(4) . 13 ?
O4WB Eu3 O4WB 109.5 3 2 ?
O4WB Eu3 O4WB 70.529(2) . 16 ?
O4WB Eu3 O4WB 70.5 3 14 ?
O4WB Eu3 O4WB 70.5 4 15 ?
O4WB Eu3 O4WB 109.471(1) 4 2 ?
O4WB Eu3 O4WB 109.471(1) . 3 ?
O4WB Eu3 O4WB 109.471(1) 13 16 ?
O4WB Eu3 O4WB 70.529(1) 13 3 ?
O4WB Eu3 O4WB 109.5 15 14 ?
O4WB Eu3 O4WB 70.5 16 3 ?
O4WB Eu3 O4WB 109.5 . 2 ?
O4WB Eu3 O4WB 109.471(1) 4 3 ?
O4WB Eu3 O4WB 70.529(1) 16 2 ?
O4WB Eu3 O4WB 180(4) 15 3 ?
O4WB Eu3 O4WB 70.5 15 2 ?
O4WB Eu3 O4WB 70.5 . 14 ?
O4WB Eu3 O4WB 180(4) 14 2 ?
O4WB Eu3 O4WB 109.5 13 14 ?
O4WB Eu3 O4WB 109.471(1) . 4 ?
O4WB Eu3 O4WB 109.471(1) 16 14 ?
O4WB Eu3 O4WB 180(4) 16 4 ?
O4WB Eu3 O4WB 70.529(1) 4 14 ?
O4WB Eu3 O4WB 109.471(1) 13 15 ?
O4WB Eu3 O4WB 109.471(1) 16 15 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 1.147
0 1 1 1.623
1 1 1 1.987
0 0 2 2.295
1 0 2 2.566
1 2 2 3.444
0 0 3 3.444
1 0 3 3.630
2 0 3 4.140
0 2 3 4.140
1 2 3 4.297
3 3 3 5.972
0 0 4 4.594
1 0 4 4.736

_platon_squeeze_details          
;
TITL aa in Pm-3
CELL   17.7480   17.7480   17.7480     90.00     90.00     90.00
SPGR Pm-3
# Solvent Accessible Volume =      1948
# Electrons Found in S.A.V. =       721
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.500 0.505 0.125 !      12.92 eA-3
C102 0.500 0.500 0.500 !      10.95 eA-3
C103 0.420 0.141 0.492 !       4.96 eA-3
C104 0.970 0.641 0.502 !       3.75 eA-3
C105 0.077 0.500 0.000 !       3.06 eA-3
C106 0.122 0.500 0.000 !       2.98 eA-3
C107 0.224 0.547-0.002 !       2.58 eA-3
C108 1.000 0.172 0.498 !       2.48 eA-3
C109 0.935 0.502 0.469 !       2.18 eA-3
C110 0.406 0.593 0.407 !       2.14 eA-3
C111 0.836 0.455 0.449 !       2.10 eA-3
C112 0.041 0.031 0.496 !       2.07 eA-3
C113 0.873 0.422 0.498 !       1.97 eA-3
C114 0.377 0.737 0.373 !       1.90 eA-3
C115 0.500 0.500 0.375 !       1.85 eA-3
C116 0.295 0.497 0.375 !       1.80 eA-3
C117 1.000 1.000 0.500 !       1.75 eA-3
Q118 1.000 0.382 0.204 !       1.70 eA-3
C119 0.186 0.501 0.469 !       1.65 eA-3
C120 0.324 0.335 0.355 !       1.62 eA-3
C121 0.285 0.439 0.372 !       1.62 eA-3
Q122 0.500 0.060 0.076 !       1.49 eA-3
Q123 0.538 1.000 0.500 !       1.46 eA-3
C124 0.582 0.203 0.501 !       1.45 eA-3
C125 0.593 0.391 0.494 !       1.43 eA-3
C126 0.500 0.676 0.463 !       1.22 eA-3
C127 0.310 0.395 0.483 !       1.21 eA-3
C128 0.359 0.502 0.359 !       1.19 eA-3
C129 0.358 0.422 0.496 !       1.12 eA-3
C130 0.457 0.379 0.452 !       1.11 eA-3
Q131 0.565 0.747 0.658 !       1.08 eA-3
C132 0.594 0.473 0.215 !       1.07 eA-3
C133 0.280 0.603 0.431 !       1.07 eA-3
Q134 0.590 1.005 0.813 !       1.07 eA-3
C135 0.609 0.679 0.466 !       1.05 eA-3
C136 0.669 0.531 0.602 !       1.05 eA-3
Q137 0.089 0.498 0.375 !       1.02 eA-3
C138 0.500 0.915 0.436 !       1.02 eA-3
C139 0.012 0.422 0.505 !       1.01 eA-3
C140 0.313 0.490 0.453 !       1.01 eA-3
C141 0.298 0.415 0.323 !       1.01 eA-3
Q142 0.111 0.498 0.141 !       1.00 eA-3
Q143 0.967 1.005 0.453 !       1.00 eA-3
C144 0.837 0.406 0.503 !       0.99 eA-3
Q145 0.889 0.111 0.111 !       0.99 eA-3
Q146 0.237 0.378 0.300 !       0.97 eA-3
Q147 0.952 0.825 0.429 !       0.96 eA-3
C148 0.468 0.565 0.426 !       0.94 eA-3
Q149 0.557 0.999 0.359 !       0.93 eA-3
C150 0.782 0.550 0.464 !       0.92 eA-3
C151 0.312 0.550 0.419 !       0.88 eA-3
C152 0.702 0.344 0.567 !       0.86 eA-3
Q153 0.689 0.497 0.250 !       0.85 eA-3
Q154 0.039 0.094 0.006 !       0.84 eA-3
C155 0.394 0.497 0.266 !       0.83 eA-3
Q156 0.715 0.109 0.008 !       0.83 eA-3
Q157 0.173 0.609 0.395 !       0.82 eA-3
C158 0.459 0.413 0.196 !       0.81 eA-3
Q159 0.245 0.500 0.109 !       0.81 eA-3
Q160 1.000 0.063 0.006 !       0.81 eA-3
Q161 0.031 0.497 0.187 !       0.79 eA-3
C162 0.532 0.556 0.710 !       0.79 eA-3
Q163 0.378 0.297 0.008 !       0.79 eA-3
Q164 0.607 0.053 0.027 !       0.78 eA-3
Q165 0.811 0.998 0.297 !       0.77 eA-3
Q166 0.939 0.311 0.332 !       0.75 eA-3
Q167 0.284 0.406 0.286 !       0.75 eA-3
Q168 0.128 0.338 0.357 !       0.74 eA-3
Q169 1.000 0.500 0.266 !       0.74 eA-3
Q170 0.126 0.501 0.203 !       0.73 eA-3
Q171 0.207 0.093 0.213 !       0.70 eA-3
Q172 0.032 0.073 0.328 !       0.69 eA-3
Q173 0.043 1.001 0.297 !       0.69 eA-3
Q174 0.037 0.504 0.641 !       0.68 eA-3
Q175 0.081 0.857 0.535 !       0.68 eA-3
Q176 0.662 0.344 0.003 !       0.68 eA-3
Q177 0.061 0.755 0.541 !       0.67 eA-3
Q178 0.933 0.170 0.763 !       0.67 eA-3
Q179 0.968 0.677 0.073 !       0.67 eA-3
Q180 0.112 0.356 0.187 !       0.67 eA-3
C181 0.373 0.356 0.388 !       0.66 eA-3
Q182 1.000 0.546 0.345 !       0.66 eA-3
Q183 1.000 0.356 0.133 !       0.65 eA-3
Q184 0.248 0.248 0.136 !       0.65 eA-3
Q185 0.972 0.715 0.577 !       0.65 eA-3
Q186 0.673 0.589 0.819 !       0.63 eA-3
Q187 1.000 0.968 0.408 !       0.62 eA-3
Q188 0.190 0.809 0.968 !       0.61 eA-3
Q189 0.906 0.703 0.502 !       0.61 eA-3
Q190 1.000 0.124 0.082 !       0.61 eA-3
Q191 0.328 0.242 0.455 !       0.60 eA-3
Q192 0.459 0.809 0.661 !       0.60 eA-3
Q193 0.307 0.203 0.500 !       0.60 eA-3
Q194 0.892 0.590 0.645 !       0.60 eA-3
Q195 0.444 0.125 0.671 !       0.59 eA-3
Q196 0.500 0.298 0.267 !       0.59 eA-3
Q197 0.189 0.428 0.172 !       0.58 eA-3
Q198 0.188 0.215 0.232 !       0.58 eA-3
Q199 0.914 0.172 0.500 !       0.58 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.060 -0.093 0.471 1939 731 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_GdSCP_SQUEEZE
_database_code_depnum_ccdc_archive 'CCDC 1880637'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;
_audit_creation_date             2018-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        GdSCP
_chemical_formula_moiety         
'12(C5 H Gd1.67 N2 O11.50 S), Gd O8.96 [+ solvent]'
_chemical_formula_sum            'C60 H12 Gd21 N24 O146.96 S12 [+ solvent]'
_chemical_formula_weight         7107.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'

_cell_length_a                   17.7222(4)
_cell_length_b                   17.7222(4)
_cell_length_c                   17.7222(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5566.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14848
_cell_measurement_theta_min      2.5699
_cell_measurement_theta_max      27.4662
_cell_measurement_temperature    293(2)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.371
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             3251.7
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36309
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.964
_diffrn_reflns_theta_max         24.964
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1805
_reflns_number_total             1805
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.370
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+152.9396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
Gd1 \\sim Gd1': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O4WA \\sim O4WB: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Gd3) \\sim Ueq, Uanis(O4WA) \\sim Ueq, Uanis(O4WB) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Gd1')=0.5*(1-FVAR(2))
 Sof(Gd1)=0.5*FVAR(2)
 Sof(O4WB)=0.375*(1-FVAR(3))
 Sof(O4WA)=0.375*FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.24564(3) 0.0000 0.36798(3) 0.01521(19) Uani 0.9753(14) 2 d S TU P . 1
Gd1' Gd 0.1972(14) 0.0000 0.3948(13) 0.0153(6) Uani 0.0247(14) 2 d S TU P . 2
Gd2 Gd 0.19425(2) 0.19425(2) 0.19425(2) 0.01174(19) Uani 1 3 d S T P . .
N1 N 0.2009(4) 0.0944(4) 0.4616(4) 0.0181(14) Uani 1 1 d . . . . .
C1 C 0.1817(7) 0.2149(7) 0.5000 0.020(2) Uani 1 2 d S TU P . .
H1A H 0.1730 0.2666 0.5000 0.024 Uiso 1 2 calc RS T P . .
C2 C 0.1898(5) 0.1670(5) 0.4379(4) 0.0206(16) Uani 1 1 d . U . . .
C3 C 0.1905(4) 0.1790(4) 0.3570(4) 0.0163(16) Uani 1 1 d . U . . .
O1 O 0.2007(3) 0.1208(3) 0.3145(3) 0.0160(12) Uani 1 1 d . . . . .
O2 O 0.1836(3) 0.2425(3) 0.3271(3) 0.0223(13) Uani 1 1 d . . . . .
O1W O 0.3278(7) 0.0000 0.5000 0.031(3) Uani 1 4 d S T P . .
O2W O 0.1091(5) 0.0000 0.3415(6) 0.031(2) Uani 1 2 d S T P . .
O3W O 0.3530(3) 0.0874(4) 0.3608(4) 0.0312(15) Uani 1 1 d . . . . .
S1 S 0.25368(17) 0.0000 0.16386(16) 0.0191(6) Uani 1 2 d S T P . 1
O3 O 0.2833(5) 0.0000 0.2413(5) 0.028(2) Uani 1 2 d S T P . 1
O4 O 0.2067(3) 0.0677(3) 0.1517(3) 0.0217(13) Uani 1 1 d . . . . 1
O5 O 0.3164(5) 0.0000 0.1107(5) 0.030(2) Uani 1 2 d S T P . 1
O4WA O 0.128(2) 0.057(2) 0.0000 0.117(9) Uani 0.54(2) 2 d S TU P A 2
O4WB O 0.073(3) 0.073(3) 0.073(3) 0.117(9) Uani 0.31(3) 3 d S TU P A 3
Gd3 Gd 0.0000 0.0000 0.0000 0.0669(10) Uani 1 24 d S 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
Gd1 N1 2.485(6) . ?
Gd1 N1 2.485(6) 15 ?
Gd1 O1 2.473(5) . ?
Gd1 O1 2.473(5) 15 ?
Gd1 O1W 2.755(7) . ?
Gd1 O2W 2.465(8) . ?
Gd1 O3W 2.456(6) 15 ?
Gd1 O3W 2.456(6) . ?
Gd1 O3 2.343(8) . ?
Gd1' Gd1' 3.73(5) 14_556 ?
Gd1' N1 2.050(15) . ?
Gd1' N1 2.050(15) 15 ?
Gd1' C2 3.059(10) 15 ?
Gd1' C2 3.059(10) . ?
Gd1' O1 2.572(13) 15 ?
Gd1' O1 2.572(13) . ?
Gd1' O2W 1.83(2) . ?
Gd2 C3 2.898(8) 5 ?
Gd2 C3 2.898(8) . ?
Gd2 C3 2.898(8) 9 ?
Gd2 O1 2.500(5) 5 ?
Gd2 O1 2.500(5) 9 ?
Gd2 O1 2.500(5) . ?
Gd2 O2 2.512(5) 9 ?
Gd2 O2 2.512(5) 5 ?
Gd2 O2 2.512(5) . ?
Gd2 O4 2.376(5) 9 ?
Gd2 O4 2.376(5) . ?
Gd2 O4 2.376(5) 5 ?
N1 N1 1.363(13) 14_556 ?
N1 C2 1.367(10) . ?
C1 C2 1.397(11) . ?
C1 C2 1.397(11) 14_556 ?
C2 C3 1.449(11) . ?
C3 O1 1.290(9) . ?
C3 O2 1.249(9) . ?
O1W Gd1 2.756(7) 14_556 ?
S1 O3 1.469(9) . ?
S1 O4 1.476(5) 15 ?
S1 O4 1.476(5) . ?
S1 O5 1.458(9) . ?
O4WA Gd3 2.48(4) . ?
O4WB Gd3 2.23(8) . ?
Gd3 O4WA 2.48(4) 9 ?
Gd3 O4WA 2.48(4) 13 ?
Gd3 O4WA 2.48(4) 21 ?
Gd3 O4WB 2.23(8) 15 ?
Gd3 O4WB 2.23(8) 13 ?
Gd3 O4WB 2.23(8) 2 ?
Gd3 O4WB 2.23(8) 3 ?
Gd3 O4WB 2.23(8) 4 ?
Gd3 O4WB 2.23(8) 14 ?
Gd3 O4WB 2.23(8) 16 ?

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
N1 Gd1 N1 84.6(3) . 15 ?
N1 Gd1 O1W 66.5(2) 15 . ?
N1 Gd1 O1W 66.5(2) . . ?
O1 Gd1 N1 64.54(19) . . ?
O1 Gd1 N1 64.54(19) 15 15 ?
O1 Gd1 N1 137.4(2) 15 . ?
O1 Gd1 N1 137.4(2) . 15 ?
O1 Gd1 O1 120.0(2) . 15 ?
O1 Gd1 O1W 119.68(12) 15 . ?
O1 Gd1 O1W 119.68(12) . . ?
O2W Gd1 N1 79.3(2) . . ?
O2W Gd1 N1 79.3(2) . 15 ?
O2W Gd1 O1 67.13(15) . 15 ?
O2W Gd1 O1 67.12(15) . . ?
O2W Gd1 O1W 132.8(3) . . ?
O3W Gd1 N1 134.9(2) . 15 ?
O3W Gd1 N1 81.8(2) . . ?
O3W Gd1 N1 134.9(2) 15 . ?
O3W Gd1 N1 81.8(2) 15 15 ?
O3W Gd1 O1 140.8(2) . 15 ?
O3W Gd1 O1 71.54(19) 15 15 ?
O3W Gd1 O1 71.54(19) . . ?
O3W Gd1 O1 140.8(2) 15 . ?
O3W Gd1 O1W 68.6(2) 15 . ?
O3W Gd1 O1W 68.6(2) . . ?
O3W Gd1 O2W 138.63(16) 15 . ?
O3W Gd1 O2W 138.63(16) . . ?
O3W Gd1 O3W 78.2(3) . 15 ?
O3 Gd1 N1 136.92(15) . . ?
O3 Gd1 N1 136.92(15) . 15 ?
O3 Gd1 O1 74.02(15) . 15 ?
O3 Gd1 O1 74.02(15) . . ?
O3 Gd1 O1W 131.5(3) . . ?
O3 Gd1 O2W 95.6(3) . . ?
O3 Gd1 O3W 74.3(2) . 15 ?
O3 Gd1 O3W 74.3(2) . . ?
N1 Gd1' Gd1' 54.8(5) . 14_556 ?
N1 Gd1' Gd1' 54.8(5) 15 14_556 ?
N1 Gd1' N1 109.4(11) . 15 ?
N1 Gd1' C2 21.2(3) 15 15 ?
N1 Gd1' C2 130.3(10) . 15 ?
N1 Gd1' C2 21.2(3) . . ?
N1 Gd1' C2 130.3(10) 15 . ?
N1 Gd1' O1 176.4(12) 15 . ?
N1 Gd1' O1 68.8(2) 15 15 ?
N1 Gd1' O1 176.4(12) . 15 ?
N1 Gd1' O1 68.8(2) . . ?
C2 Gd1' Gd1' 75.6(4) 15 14_556 ?
C2 Gd1' Gd1' 75.6(4) . 14_556 ?
C2 Gd1' C2 150.7(9) . 15 ?
O1 Gd1' Gd1' 123.6(4) . 14_556 ?
O1 Gd1' Gd1' 123.6(4) 15 14_556 ?
O1 Gd1' C2 160.8(8) . 15 ?
O1 Gd1' C2 48.21(19) 15 15 ?
O1 Gd1' C2 160.8(8) 15 . ?
O1 Gd1' C2 48.21(19) . . ?
O1 Gd1' O1 112.7(9) . 15 ?
O2W Gd1' Gd1' 121.2(8) . 14_556 ?
O2W Gd1' N1 109.0(9) . . ?
O2W Gd1' N1 109.0(9) . 15 ?
O2W Gd1' C2 95.3(5) . 15 ?
O2W Gd1' C2 95.3(5) . . ?
O2W Gd1' O1 74.6(6) . . ?
O2W Gd1' O1 74.6(6) . 15 ?
C3 Gd2 C3 96.5(2) 9 . ?
C3 Gd2 C3 96.5(2) 9 5 ?
C3 Gd2 C3 96.5(2) 5 . ?
O1 Gd2 C3 122.80(19) . 9 ?
O1 Gd2 C3 122.81(19) 9 5 ?
O1 Gd2 C3 26.3(2) . . ?
O1 Gd2 C3 122.81(19) 5 . ?
O1 Gd2 C3 26.4(2) 9 9 ?
O1 Gd2 C3 91.2(2) 9 . ?
O1 Gd2 C3 26.4(2) 5 5 ?
O1 Gd2 C3 91.2(2) 5 9 ?
O1 Gd2 C3 91.2(2) . 5 ?
O1 Gd2 O1 115.37(8) 5 9 ?
O1 Gd2 O1 115.37(8) 5 . ?
O1 Gd2 O1 115.37(8) 9 . ?
O1 Gd2 O2 122.42(18) 9 5 ?
O1 Gd2 O2 68.15(18) . 5 ?
O1 Gd2 O2 51.78(17) . . ?
O1 Gd2 O2 51.78(17) 9 9 ?
O1 Gd2 O2 51.78(17) 5 5 ?
O1 Gd2 O2 122.42(18) . 9 ?
O1 Gd2 O2 122.42(18) 5 . ?
O1 Gd2 O2 68.14(18) 9 . ?
O1 Gd2 O2 68.15(18) 5 9 ?
O2 Gd2 C3 71.08(19) 9 5 ?
O2 Gd2 C3 71.08(19) 5 . ?
O2 Gd2 C3 25.4(2) . . ?
O2 Gd2 C3 25.4(2) 5 5 ?
O2 Gd2 C3 99.8(2) 5 9 ?
O2 Gd2 C3 71.08(19) . 9 ?
O2 Gd2 C3 99.8(2) 9 . ?
O2 Gd2 C3 25.4(2) 9 9 ?
O2 Gd2 C3 99.8(2) . 5 ?
O2 Gd2 O2 77.1(2) . 9 ?
O2 Gd2 O2 77.1(2) 9 5 ?
O2 Gd2 O2 77.1(2) . 5 ?
O4 Gd2 C3 103.3(2) 9 9 ?
O4 Gd2 C3 160.2(2) 9 5 ?
O4 Gd2 C3 160.2(2) 5 . ?
O4 Gd2 C3 81.7(2) 5 9 ?
O4 Gd2 C3 103.3(2) 5 5 ?
O4 Gd2 C3 160.2(2) . 9 ?
O4 Gd2 C3 81.7(2) 9 . ?
O4 Gd2 C3 103.3(2) . . ?
O4 Gd2 C3 81.7(2) . 5 ?
O4 Gd2 O1 150.18(18) 5 . ?
O4 Gd2 O1 150.18(18) 9 5 ?
O4 Gd2 O1 150.18(18) . 9 ?
O4 Gd2 O1 77.01(18) 9 9 ?
O4 Gd2 O1 78.40(19) 9 . ?
O4 Gd2 O1 78.40(19) 5 9 ?
O4 Gd2 O1 77.01(18) 5 5 ?
O4 Gd2 O1 78.40(19) . 5 ?
O4 Gd2 O1 77.01(18) . . ?
O4 Gd2 O2 87.14(19) 5 9 ?
O4 Gd2 O2 87.15(19) . 5 ?
O4 Gd2 O2 87.14(19) 9 . ?
O4 Gd2 O2 146.01(19) . 9 ?
O4 Gd2 O2 128.73(18) . . ?
O4 Gd2 O2 146.01(19) 5 . ?
O4 Gd2 O2 146.01(19) 9 5 ?
O4 Gd2 O2 128.73(19) 9 9 ?
O4 Gd2 O2 128.73(19) 5 5 ?
O4 Gd2 O4 79.5(2) 9 5 ?
O4 Gd2 O4 79.5(2) 5 . ?
O4 Gd2 O4 79.5(2) 9 . ?
N1 N1 Gd1 131.85(14) 14_556 . ?
N1 N1 Gd1' 125.2(5) 14_556 . ?
N1 N1 C2 107.9(4) 14_556 . ?
C2 N1 Gd1 118.3(5) . . ?
C2 N1 Gd1' 125.9(7) . . ?
C2 C1 C2 104.0(10) 14_556 . ?
N1 C2 Gd1' 32.9(5) . . ?
N1 C2 C1 110.2(7) . . ?
N1 C2 C3 116.2(7) . . ?
C1 C2 Gd1' 142.0(7) . . ?
C1 C2 C3 133.7(8) . . ?
C3 C2 Gd1' 84.0(6) . . ?
C2 C3 Gd2 176.8(6) . . ?
O1 C3 Gd2 59.4(4) . . ?
O1 C3 C2 117.4(7) . . ?
O2 C3 Gd2 59.8(4) . . ?
O2 C3 C2 123.5(7) . . ?
O2 C3 O1 119.1(7) . . ?
Gd1 O1 Gd2 142.4(2) . . ?
Gd2 O1 Gd1' 154.7(5) . . ?
C3 O1 Gd1 121.0(4) . . ?
C3 O1 Gd1' 109.9(6) . . ?
C3 O1 Gd2 94.3(4) . . ?
C3 O2 Gd2 94.8(5) . . ?
Gd1 O1W Gd1 116.2(5) . 14_556 ?
O3 S1 O4 109.8(3) . 15 ?
O3 S1 O4 109.8(3) . . ?
O4 S1 O4 108.7(5) 15 . ?
O5 S1 O3 109.3(5) . . ?
O5 S1 O4 109.6(3) . . ?
O5 S1 O4 109.6(3) . 15 ?
S1 O3 Gd1 142.5(6) . . ?
S1 O4 Gd2 140.6(3) . . ?
O4WA Gd3 O4WA 68.3(6) 13 21 ?
O4WA Gd3 O4WA 111.7(6) . 21 ?
O4WA Gd3 O4WA 111.7(6) 13 9 ?
O4WA Gd3 O4WA 180.0 . 13 ?
O4WA Gd3 O4WA 68.3(6) . 9 ?
O4WA Gd3 O4WA 180.0(17) 9 21 ?
O4WB Gd3 O4WB 70.529(1) 13 3 ?
O4WB Gd3 O4WB 70.529(1) 16 . ?
O4WB Gd3 O4WB 109.471(2) 13 15 ?
O4WB Gd3 O4WB 70.5 16 3 ?
O4WB Gd3 O4WB 70.529(2) 14 . ?
O4WB Gd3 O4WB 109.471(1) 4 3 ?
O4WB Gd3 O4WB 180(6) 14 2 ?
O4WB Gd3 O4WB 180(6) 15 3 ?
O4WB Gd3 O4WB 70.529(1) 15 . ?
O4WB Gd3 O4WB 109.471(3) 13 16 ?
O4WB Gd3 O4WB 70.529(3) 13 4 ?
O4WB Gd3 O4WB 109.471(2) 16 14 ?
O4WB Gd3 O4WB 70.5 4 15 ?
O4WB Gd3 O4WB 70.529(1) 4 14 ?
O4WB Gd3 O4WB 180(6) 13 . ?
O4WB Gd3 O4WB 109.471(1) 15 14 ?
O4WB Gd3 O4WB 109.471(1) 4 . ?
O4WB Gd3 O4WB 70.5 3 14 ?
O4WB Gd3 O4WB 109.471(1) 3 . ?
O4WB Gd3 O4WB 70.5 13 2 ?
O4WB Gd3 O4WB 109.471(2) 2 . ?
O4WB Gd3 O4WB 70.529(1) 16 2 ?
O4WB Gd3 O4WB 180(6) 16 4 ?
O4WB Gd3 O4WB 109.471(2) 4 2 ?
O4WB Gd3 O4WB 109.471(1) 16 15 ?
O4WB Gd3 O4WB 70.5 15 2 ?
O4WB Gd3 O4WB 109.471(1) 3 2 ?
O4WB Gd3 O4WB 109.5 13 14 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 1.149
0 1 1 1.625
1 1 1 1.990
0 0 2 2.298
1 0 2 2.570
0 2 2 3.251
1 2 2 3.449
0 1 3 3.636
1 1 4 4.880
2 1 5 6.305

_platon_squeeze_details          
;
TITL aa in Pm-3
CELL   17.7222   17.7222   17.7222     90.00     90.00     90.00
SPGR Pm-3
# Solvent Accessible Volume =      1879
# Electrons Found in S.A.V. =       680
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.500 0.504 0.125 !      12.18 eA-3
C102 0.500 0.500 0.500 !      10.80 eA-3
C103 1.000 0.078 0.499 !       4.12 eA-3
Q104 0.500 0.587 0.123 !       4.12 eA-3
Q105 0.052 1.006 0.125 !       3.27 eA-3
C106 0.032 0.500 0.500 !       3.14 eA-3
C107 0.647 0.500 0.016 !       2.74 eA-3
C108 0.124 0.500 0.000 !       2.64 eA-3
C109 0.500 1.002 0.313 !       2.56 eA-3
Q110 1.000 0.508 0.453 !       2.42 eA-3
Q111 1.000 0.492 0.063 !       2.24 eA-3
C112 0.500 0.391 0.496 !       2.11 eA-3
C113 0.386 0.281 0.503 !       2.05 eA-3
C114 0.611 0.621 0.268 !       1.93 eA-3
C115 0.500 0.995 0.188 !       1.92 eA-3
C116 0.544 1.004 0.219 !       1.82 eA-3
C117 0.480 0.797 0.495 !       1.81 eA-3
Q118 0.234 1.000 0.500 !       1.79 eA-3
C119 0.876 0.438 0.495 !       1.79 eA-3
C120 0.500 0.657 0.293 !       1.77 eA-3
C121 0.348 0.703 0.499 !       1.77 eA-3
Q122 0.764 0.501 0.891 !       1.76 eA-3
C123 0.375 0.312 0.494 !       1.75 eA-3
C124 0.168 0.436 0.537 !       1.74 eA-3
C125 0.500 0.348 0.264 !       1.72 eA-3
C126 0.641 0.346 0.671 !       1.67 eA-3
Q127 0.541 0.062 0.493 !       1.66 eA-3
C128 0.579 0.812 0.503 !       1.63 eA-3
C129 0.620 0.713 0.547 !       1.60 eA-3
C130 0.367 0.497 0.359 !       1.58 eA-3
Q131 0.732 0.125-0.002 !       1.58 eA-3
C132 0.614 0.609 0.501 !       1.49 eA-3
C133 0.269 0.562 0.336 !       1.43 eA-3
C134 0.654 0.545 0.605 !       1.41 eA-3
Q135 0.651 0.304 0.312 !       1.33 eA-3
C136 0.354 0.609 0.305 !       1.31 eA-3
C137 0.517 0.955 0.908 !       1.29 eA-3
Q138 0.907 0.494 0.641 !       1.29 eA-3
Q139 1.000 0.579 0.146 !       1.29 eA-3
C140 0.679 0.345 0.537 !       1.27 eA-3
Q141 0.741 0.578 0.003 !       1.26 eA-3
Q142 0.098 0.203-0.001 !       1.26 eA-3
Q143 0.378 1.000 0.313 !       1.25 eA-3
C144 0.500 0.018 0.565 !       1.24 eA-3
Q145 0.874 0.998 0.375 !       1.23 eA-3
C146 0.500 1.008 0.234 !       1.23 eA-3
C147 0.252 0.500 0.500 !       1.22 eA-3
Q148 0.735 0.342 0.678 !       1.21 eA-3
C149 0.408 0.330 0.393 !       1.21 eA-3
C150 0.607 0.592 0.670 !       1.21 eA-3
C151 0.500 0.673 0.597 !       1.20 eA-3
C152 0.308 0.580 0.361 !       1.18 eA-3
C153 0.692 0.420 0.639 !       1.18 eA-3
C154 0.704 0.594 0.445 !       1.18 eA-3
C155 1.000 0.484 0.002 !       1.18 eA-3
Q156 0.237 0.611 0.707 !       1.15 eA-3
C157 0.622 0.495 0.422 !       1.14 eA-3
C158 0.625 0.625 0.375 !       1.13 eA-3
C159 0.566 0.434 0.434 !       1.13 eA-3
Q160 0.032 0.672 0.143 !       1.13 eA-3
Q161 0.292 0.129 0.202 !       1.12 eA-3
Q162 1.000 0.259 0.834 !       1.12 eA-3
Q163 0.686 0.187-0.001 !       1.10 eA-3
C164 0.376 0.567 0.720 !       1.10 eA-3
C165 0.526 0.379 0.457 !       1.10 eA-3
Q166 0.828 0.456 0.338 !       1.09 eA-3
Q167 0.018 0.391 0.006 !       1.09 eA-3
Q168 0.096 0.753 0.717 !       1.08 eA-3
Q169 0.904 0.247 0.283 !       1.08 eA-3
C170 0.736 0.396 0.418 !       1.07 eA-3
C171 0.595 0.613 0.692 !       1.06 eA-3
Q172 0.738 0.495 0.047 !       1.05 eA-3
Q173 0.799 1.004 0.563 !       1.05 eA-3
Q174 0.882 0.504 0.859 !       1.05 eA-3
Q175 0.938 0.039 0.080 !       1.04 eA-3
Q176 0.175 0.436 0.060 !       1.04 eA-3
Q177 0.810 0.505 0.219 !       1.04 eA-3
Q178 0.390 0.493 0.125 !       1.04 eA-3
C179 0.500 0.495 0.328 !       1.01 eA-3
C180 0.471 0.563 0.736 !       1.01 eA-3
Q181 0.389 0.373 0.842 !       1.00 eA-3
C182 0.305 0.516 0.438 !       1.00 eA-3
Q183 0.720 0.996 0.922 !       1.00 eA-3
Q184 0.389 0.095 0.094 !       0.99 eA-3
Q185 0.231 0.842 0.317 !       0.98 eA-3
Q186 0.720 0.315 0.126 !       0.97 eA-3
Q187 0.887 0.609-0.001 !       0.97 eA-3
Q188 0.446 0.969-0.010 !       0.97 eA-3
Q189 0.870 0.436 0.392 !       0.96 eA-3
Q190 0.890 0.785 0.872 !       0.95 eA-3
Q191 0.221 0.875 0.895 !       0.95 eA-3
Q192 0.293 0.252 0.925 !       0.95 eA-3
Q193 0.670 0.056 0.549 !       0.95 eA-3
C194 0.236 0.596 0.445 !       0.94 eA-3
Q195 0.736 0.361 0.718 !       0.94 eA-3
Q196 1.000 0.612 0.938 !       0.93 eA-3
Q197 0.735 0.172 0.421 !       0.93 eA-3
Q198 0.799 0.262 0.764 !       0.92 eA-3
Q199 0.405 0.046 0.216 !       0.92 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.064 -0.138 0.476 1864 688 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DySCP_SQUEEZE
_database_code_depnum_ccdc_archive 'CCDC 1880638'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;
_audit_creation_date             2018-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        DySCP
_chemical_formula_moiety         
'12(C5 H Dy1.67 N2 O11.50 S), Dy O9 [+ solvent]'
_chemical_formula_sum            'C60 H12 Dy21 N24 O147 S12 [+ solvent]'
_chemical_formula_weight         7218.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'

_cell_length_a                   17.5393(3)
_cell_length_b                   17.5393(3)
_cell_length_c                   17.5393(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5395.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14224
_cell_measurement_theta_min      3.2851
_cell_measurement_theta_max      27.4603
_cell_measurement_temperature    293(2)
_shelx_estimated_absorpt_T_max   0.208
_shelx_estimated_absorpt_T_min   0.194
_exptl_absorpt_coefficient_mu    7.390
_exptl_absorpt_correction_T_max  0.158
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3294
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34574
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2219
_reflns_number_total             2270
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2270
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+15.5182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0565
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O4WA \\sim O4WB: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(Dy3) \\sim Ueq, Uanis(O4WA) \\sim Ueq, Uanis(O4WB) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Sof(O4WB)=0.375*(1-FVAR(2))
 Sof(O4WA)=0.375*FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.0000 0.24461(2) 0.36812(2) 0.01079(7) Uani 1 2 d S T P . .
Dy2 Dy 0.19400(2) 0.19400(2) 0.19400(2) 0.00793(8) Uani 1 3 d S T P . .
N1 N 0.09408(16) 0.20398(17) 0.46192(15) 0.0154(6) Uani 1 1 d . . . . .
C1 C 0.2160(3) 0.1836(3) 0.5000 0.0182(10) Uani 1 2 d S T P . .
H1 H 0.2683 0.1747 0.5000 0.022 Uiso 1 2 calc RS T P . .
C2 C 0.16646(19) 0.19213(19) 0.43779(18) 0.0151(6) Uani 1 1 d . . . . .
C3 C 0.17786(19) 0.19166(18) 0.35588(18) 0.0132(6) Uani 1 1 d . . . . .
O1 O 0.11964(13) 0.20078(13) 0.31363(12) 0.0136(5) Uani 1 1 d . . . . .
O2 O 0.24259(14) 0.18411(15) 0.32520(14) 0.0192(5) Uani 1 1 d . . . . .
O1W O 0.0000 0.3286(3) 0.5000 0.0281(12) Uani 1 4 d S T P . .
O2W O 0.08572(16) 0.35139(15) 0.36073(15) 0.0248(6) Uani 1 1 d . . . . .
O3W O 0.0000 0.1112(2) 0.3445(3) 0.0301(9) Uani 1 2 d S T P . .
S1 S 0.0000 0.25407(7) 0.16441(6) 0.0133(2) Uani 1 2 d S T P A 1
O3 O 0.0000 0.2823(2) 0.24294(19) 0.0198(7) Uani 1 2 d S T P A 1
O4 O 0.06847(13) 0.20629(14) 0.15168(14) 0.0191(5) Uani 1 1 d . . . A 1
O5 O 0.0000 0.3177(2) 0.1110(2) 0.0240(8) Uani 1 2 d S T P A 1
O4WA O 0.0000 0.0519(9) 0.1321(9) 0.059(5) Uani 0.426(19) 2 d S TU P B 2
O4WB O 0.0389(17) 0.077(3) 0.087(2) 0.079(8) Uani 0.162(9) 1 d . U . . 3
Dy3 Dy 0.0000 0.0000 0.0000 0.0511(3) Uani 1 24 d S 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
Dy1 N1 2.437(3) . ?
Dy1 N1 2.437(3) 16 ?
Dy1 O1 2.431(2) . ?
Dy1 O1 2.431(2) 16 ?
Dy1 O1W 2.742(3) . ?
Dy1 O2W 2.405(3) 16 ?
Dy1 O2W 2.405(3) . ?
Dy1 O3W 2.377(4) . ?
Dy1 O3 2.293(3) . ?
Dy2 C3 2.854(3) . ?
Dy2 C3 2.854(3) 9 ?
Dy2 C3 2.854(3) 5 ?
Dy2 O1 2.473(2) 9 ?
Dy2 O1 2.473(2) . ?
Dy2 O1 2.473(2) 5 ?
Dy2 O2 2.460(2) 9 ?
Dy2 O2 2.460(2) 5 ?
Dy2 O2 2.460(2) . ?
Dy2 O4 2.333(2) 9 ?
Dy2 O4 2.333(2) 5 ?
Dy2 O4 2.333(2) . ?
N1 N1 1.336(5) 14_556 ?
N1 C2 1.354(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.403(4) 14_556 ?
C1 C2 1.403(4) . ?
C2 C3 1.451(4) . ?
C3 O1 1.272(4) . ?
C3 O2 1.263(4) . ?
O1W Dy1 2.742(3) 14_556 ?
S1 O3 1.463(4) . ?
S1 O4 1.481(2) . ?
S1 O4 1.481(2) 16 ?
S1 O5 1.457(4) . ?
O4WA Dy3 2.489(14) . ?
O4WB O4WB 1.09(5) 5 ?
O4WB O4WB 1.09(5) 9 ?
O4WB O4WB 1.36(6) 16 ?
O4WB Dy3 2.15(2) . ?
Dy3 O4WB 2.15(2) 16 ?
Dy3 O4WB 2.15(2) 21 ?
Dy3 O4WB 2.15(2) 5 ?
Dy3 O4WB 2.15(2) 9 ?
Dy3 O4WB 2.15(2) 17 ?
Dy3 O4WB 2.15(2) 20 ?
Dy3 O4WB 2.15(2) 8 ?
Dy3 O4WB 2.15(2) 4 ?
Dy3 O4WB 2.15(2) 13 ?
Dy3 O4WB 2.15(2) 24 ?
Dy3 O4WB 2.15(2) 12 ?

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
N1 Dy1 N1 85.25(13) . 16 ?
N1 Dy1 O1W 65.65(10) 16 . ?
N1 Dy1 O1W 65.65(10) . . ?
O1 Dy1 N1 139.26(9) 16 . ?
O1 Dy1 N1 65.69(8) . . ?
O1 Dy1 N1 139.25(9) . 16 ?
O1 Dy1 N1 65.69(8) 16 16 ?
O1 Dy1 O1 119.39(11) 16 . ?
O1 Dy1 O1W 120.10(5) . . ?
O1 Dy1 O1W 120.10(5) 16 . ?
O2W Dy1 N1 80.84(10) 16 16 ?
O2W Dy1 N1 133.43(9) 16 . ?
O2W Dy1 N1 133.43(9) . 16 ?
O2W Dy1 N1 80.84(10) . . ?
O2W Dy1 O1 139.89(9) 16 . ?
O2W Dy1 O1 71.66(8) 16 16 ?
O2W Dy1 O1 71.66(8) . . ?
O2W Dy1 O1 139.89(9) . 16 ?
O2W Dy1 O1W 68.11(10) . . ?
O2W Dy1 O1W 68.11(10) 16 . ?
O2W Dy1 O2W 77.38(14) . 16 ?
O3W Dy1 N1 80.19(11) . . ?
O3W Dy1 N1 80.19(11) . 16 ?
O3W Dy1 O1 67.67(7) . . ?
O3W Dy1 O1 67.67(7) . 16 ?
O3W Dy1 O1W 132.53(15) . . ?
O3W Dy1 O2W 139.23(7) . 16 ?
O3W Dy1 O2W 139.23(7) . . ?
O3 Dy1 N1 136.95(7) . . ?
O3 Dy1 N1 136.96(7) . 16 ?
O3 Dy1 O1 73.41(7) . . ?
O3 Dy1 O1 73.41(7) . 16 ?
O3 Dy1 O1W 130.77(14) . . ?
O3 Dy1 O2W 73.99(10) . 16 ?
O3 Dy1 O2W 73.99(10) . . ?
O3 Dy1 O3W 96.71(15) . . ?
C3 Dy2 C3 96.40(9) . 5 ?
C3 Dy2 C3 96.41(9) 9 5 ?
C3 Dy2 C3 96.40(9) . 9 ?
O1 Dy2 C3 26.41(9) 9 9 ?
O1 Dy2 C3 26.41(9) . . ?
O1 Dy2 C3 122.79(8) 5 9 ?
O1 Dy2 C3 91.64(9) 9 5 ?
O1 Dy2 C3 122.79(8) 9 . ?
O1 Dy2 C3 26.41(9) 5 5 ?
O1 Dy2 C3 91.64(9) 5 . ?
O1 Dy2 C3 122.79(8) . 5 ?
O1 Dy2 C3 91.65(9) . 9 ?
O1 Dy2 O1 115.59(4) . 9 ?
O1 Dy2 O1 115.59(4) 5 9 ?
O1 Dy2 O1 115.58(4) . 5 ?
O2 Dy2 C3 99.67(9) . 9 ?
O2 Dy2 C3 26.19(9) 5 5 ?
O2 Dy2 C3 26.19(9) 9 9 ?
O2 Dy2 C3 70.23(8) 5 9 ?
O2 Dy2 C3 70.23(8) 9 . ?
O2 Dy2 C3 26.19(9) . . ?
O2 Dy2 C3 70.23(8) . 5 ?
O2 Dy2 C3 99.66(9) 5 . ?
O2 Dy2 C3 99.67(9) 9 5 ?
O2 Dy2 O1 67.91(8) . 5 ?
O2 Dy2 O1 52.59(7) 9 9 ?
O2 Dy2 O1 122.43(8) 5 . ?
O2 Dy2 O1 122.44(8) . 9 ?
O2 Dy2 O1 122.44(8) 9 5 ?
O2 Dy2 O1 52.59(7) 5 5 ?
O2 Dy2 O1 67.91(8) 5 9 ?
O2 Dy2 O1 67.91(8) 9 . ?
O2 Dy2 O1 52.59(7) . . ?
O2 Dy2 O2 76.48(9) . 9 ?
O2 Dy2 O2 76.49(9) . 5 ?
O2 Dy2 O2 76.48(9) 9 5 ?
O4 Dy2 C3 160.63(9) . 5 ?
O4 Dy2 C3 102.95(9) 5 5 ?
O4 Dy2 C3 160.63(9) 5 9 ?
O4 Dy2 C3 82.13(9) 9 5 ?
O4 Dy2 C3 82.13(9) 5 . ?
O4 Dy2 C3 160.63(9) 9 . ?
O4 Dy2 C3 102.96(9) . . ?
O4 Dy2 C3 102.95(9) 9 9 ?
O4 Dy2 C3 82.13(9) . 9 ?
O4 Dy2 O1 78.42(8) 5 . ?
O4 Dy2 O1 76.58(8) . . ?
O4 Dy2 O1 149.82(8) . 5 ?
O4 Dy2 O1 78.42(8) 9 5 ?
O4 Dy2 O1 78.42(8) . 9 ?
O4 Dy2 O1 76.58(8) 5 5 ?
O4 Dy2 O1 76.58(8) 9 9 ?
O4 Dy2 O1 149.82(8) 9 . ?
O4 Dy2 O1 149.82(8) 5 9 ?
O4 Dy2 O2 129.12(8) . . ?
O4 Dy2 O2 87.55(9) 5 . ?
O4 Dy2 O2 145.92(9) . 5 ?
O4 Dy2 O2 129.12(8) 9 9 ?
O4 Dy2 O2 87.55(9) 9 5 ?
O4 Dy2 O2 145.92(9) 5 9 ?
O4 Dy2 O2 129.12(8) 5 5 ?
O4 Dy2 O2 87.55(9) . 9 ?
O4 Dy2 O2 145.92(9) 9 . ?
O4 Dy2 O4 79.42(9) . 9 ?
O4 Dy2 O4 79.42(9) . 5 ?
O4 Dy2 O4 79.42(9) 9 5 ?
N1 N1 Dy1 132.47(7) 14_556 . ?
N1 N1 C2 108.21(18) 14_556 . ?
C2 N1 Dy1 118.0(2) . . ?
C2 C1 H1 129.0 . . ?
C2 C1 H1 129.0 14_556 . ?
C2 C1 C2 102.1(4) . 14_556 ?
N1 C2 C1 110.8(3) . . ?
N1 C2 C3 116.1(3) . . ?
C1 C2 C3 133.2(3) . . ?
C2 C3 Dy2 177.5(2) . . ?
O1 C3 Dy2 59.87(16) . . ?
O1 C3 C2 117.8(3) . . ?
O2 C3 Dy2 59.24(17) . . ?
O2 C3 C2 123.1(3) . . ?
O2 C3 O1 119.1(3) . . ?
Dy1 O1 Dy2 143.51(10) . . ?
C3 O1 Dy1 120.3(2) . . ?
C3 O1 Dy2 93.72(19) . . ?
C3 O2 Dy2 94.57(19) . . ?
Dy1 O1W Dy1 115.0(2) 14_556 . ?
O3 S1 O4 109.45(13) . 16 ?
O3 S1 O4 109.45(13) . . ?
O4 S1 O4 108.3(2) 16 . ?
O5 S1 O3 110.3(2) . . ?
O5 S1 O4 109.66(14) . 16 ?
O5 S1 O4 109.66(14) . . ?
S1 O3 Dy1 143.5(2) . . ?
S1 O4 Dy2 140.29(15) . . ?
O4WB O4WB O4WB 60.003(6) 5 9 ?
O4WB O4WB O4WB 141(2) 5 16 ?
O4WB O4WB O4WB 127(4) 9 16 ?
O4WB O4WB Dy3 75.3(7) 5 . ?
O4WB O4WB Dy3 75.3(7) 9 . ?
O4WB O4WB Dy3 71.5(8) 16 . ?
O4WB Dy3 O4WB 118.3(5) 21 16 ?
O4WB Dy3 O4WB 88.8(12) 24 20 ?
O4WB Dy3 O4WB 114.7(11) 5 4 ?
O4WB Dy3 O4WB 37.0(17) 5 20 ?
O4WB Dy3 O4WB 143.0(17) . 4 ?
O4WB Dy3 O4WB 61.7(5) 17 12 ?
O4WB Dy3 O4WB 91.2(12) 20 4 ?
O4WB Dy3 O4WB 29.4(14) . 9 ?
O4WB Dy3 O4WB 88.8(12) 20 16 ?
O4WB Dy3 O4WB 143.0(17) 5 8 ?
O4WB Dy3 O4WB 118.3(5) 9 4 ?
O4WB Dy3 O4WB 114.7(11) 17 16 ?
O4WB Dy3 O4WB 91.2(12) 24 4 ?
O4WB Dy3 O4WB 61.7(5) . 20 ?
O4WB Dy3 O4WB 180.0(17) 16 4 ?
O4WB Dy3 O4WB 143.0(17) 13 16 ?
O4WB Dy3 O4WB 150.6(14) . 17 ?
O4WB Dy3 O4WB 118.3(5) . 8 ?
O4WB Dy3 O4WB 150.6(14) 9 17 ?
O4WB Dy3 O4WB 29.4(14) 21 17 ?
O4WB Dy3 O4WB 29.4(14) . 5 ?
O4WB Dy3 O4WB 180.0(17) 20 8 ?
O4WB Dy3 O4WB 29.4(14) 9 5 ?
O4WB Dy3 O4WB 91.2(12) 12 16 ?
O4WB Dy3 O4WB 180.0(17) 17 5 ?
O4WB Dy3 O4WB 65.3(11) 13 12 ?
O4WB Dy3 O4WB 29.4(14) 21 13 ?
O4WB Dy3 O4WB 91.2(12) 8 16 ?
O4WB Dy3 O4WB 150.6(14) 9 13 ?
O4WB Dy3 O4WB 65.3(11) 9 20 ?
O4WB Dy3 O4WB 150.6(14) 5 13 ?
O4WB Dy3 O4WB 150.6(14) 21 5 ?
O4WB Dy3 O4WB 61.7(5) 21 4 ?
O4WB Dy3 O4WB 88.8(12) 24 16 ?
O4WB Dy3 O4WB 91.2(12) 12 20 ?
O4WB Dy3 O4WB 37.0(17) 9 24 ?
O4WB Dy3 O4WB 118.3(5) 13 20 ?
O4WB Dy3 O4WB 143.0(17) 21 24 ?
O4WB Dy3 O4WB 118.3(5) 5 12 ?
O4WB Dy3 O4WB 88.8(12) 12 4 ?
O4WB Dy3 O4WB 65.3(11) 21 8 ?
O4WB Dy3 O4WB 118.3(5) 17 24 ?
O4WB Dy3 O4WB 91.2(12) 24 8 ?
O4WB Dy3 O4WB 180.0 . 13 ?
O4WB Dy3 O4WB 37.0(17) 17 8 ?
O4WB Dy3 O4WB 61.7(5) 5 24 ?
O4WB Dy3 O4WB 114.7(11) 21 20 ?
O4WB Dy3 O4WB 88.8(12) 8 4 ?
O4WB Dy3 O4WB 61.7(5) 13 8 ?
O4WB Dy3 O4WB 114.7(11) 13 24 ?
O4WB Dy3 O4WB 114.7(11) 9 8 ?
O4WB Dy3 O4WB 65.3(11) 17 4 ?
O4WB Dy3 O4WB 88.8(12) 12 8 ?
O4WB Dy3 O4WB 114.7(11) . 12 ?
O4WB Dy3 O4WB 143.0(17) 9 12 ?
O4WB Dy3 O4WB 37.0(17) 13 4 ?
O4WB Dy3 O4WB 37.0(17) . 16 ?
O4WB Dy3 O4WB 37.0(17) 21 12 ?
O4WB Dy3 O4WB 180.0(17) 24 12 ?
O4WB Dy3 O4WB 29.4(14) 17 13 ?
O4WB Dy3 O4WB 61.7(5) 9 16 ?
O4WB Dy3 O4WB 150.6(14) . 21 ?
O4WB Dy3 O4WB 143.0(17) 17 20 ?
O4WB Dy3 O4WB 65.3(11) . 24 ?
O4WB Dy3 O4WB 65.3(11) 5 16 ?
O4WB Dy3 O4WB 180.0(17) 21 9 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 1.161
0 1 1 1.642

_platon_squeeze_details          
;
TITL aa in Pm-3
CELL   17.5393   17.5393   17.5393     90.00     90.00     90.00
SPGR Pm-3
# Solvent Accessible Volume =      1913
# Electrons Found in S.A.V. =       595
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.500 0.859 0.506 !      14.42 eA-3
Q102 0.001 1.000 0.000 !      14.29 eA-3
C103 0.500 0.500 0.500 !       8.96 eA-3
C104 0.862 0.578 0.505 !       5.72 eA-3
Q105 1.000 0.960 0.118 !       3.91 eA-3
C106 0.500 0.422 0.503 !       3.82 eA-3
C107 0.500 0.328 0.001 !       3.42 eA-3
C108 0.486 0.172-0.003 !       2.89 eA-3
C109 0.405 0.592 0.408 !       2.87 eA-3
C110 0.548 0.234-0.005 !       2.44 eA-3
C111 1.000 0.517 0.900 !       2.39 eA-3
C112 0.500 0.704 0.373 !       2.15 eA-3
Q113 0.343 0.500 0.000 !       2.08 eA-3
C114 1.000 0.500 0.000 !       1.88 eA-3
C115 0.337 0.337 0.337 !       1.61 eA-3
C116 0.040 0.500 0.500 !       1.58 eA-3
C117 0.471 0.433 0.845 !       1.51 eA-3
C118 0.683 0.500 0.359 !       1.50 eA-3
C119 0.624 0.398 0.243 !       1.46 eA-3
C120 0.821 0.453 0.504 !       1.42 eA-3
Q121 0.723 0.828 0.499 !       1.41 eA-3
Q122 0.667 0.125 0.006 !       1.35 eA-3
C123 0.329 0.504 0.594 !       1.26 eA-3
C124 0.074 0.471 0.478 !       1.25 eA-3
C125 0.500 0.422 0.001 !       1.09 eA-3
Q126 0.927 0.100 0.950 !       1.09 eA-3
Q127 0.972 0.088 0.345 !       0.94 eA-3
Q128 0.500 0.769 0.801 !       0.92 eA-3
Q129 0.354 0.997 0.109 !       0.92 eA-3
Q130 1.000 0.999 0.375 !       0.88 eA-3
C131 0.799 0.508 0.469 !       0.88 eA-3
Q132 0.364 0.927 0.375 !       0.87 eA-3
Q133 0.557 0.922-0.006 !       0.87 eA-3
Q134 0.971 0.998 0.437 !       0.87 eA-3
Q135 0.339 0.630 0.912 !       0.86 eA-3
Q136 0.214 0.807 0.658 !       0.84 eA-3
C137 0.527 0.623 0.438 !       0.82 eA-3
C138 0.453 0.628 0.277 !       0.81 eA-3
Q139 0.392 1.006 0.297 !       0.78 eA-3
C140 0.513 0.476 0.336 !       0.77 eA-3
Q141 0.500 0.219 0.159 !       0.77 eA-3
Q142 0.643 1.000 0.375 !       0.76 eA-3
Q143 0.118 0.719-0.003 !       0.75 eA-3
C144 0.688 0.563 0.412 !       0.75 eA-3
Q145 0.690 0.876 0.347 !       0.72 eA-3
Q146 1.000 0.252 0.437 !       0.71 eA-3
Q147 0.047 0.297 0.626 !       0.70 eA-3
Q148 0.952 0.391-0.001 !       0.69 eA-3
Q149 0.435 0.176 0.422 !       0.69 eA-3
Q150 0.367 1.000 0.141 !       0.69 eA-3
Q151 0.062 0.689 0.690 !       0.69 eA-3
Q152 0.656 0.675 0.051 !       0.65 eA-3
Q153 0.669 0.719-0.005 !       0.65 eA-3
Q154 0.943 0.440 0.058 !       0.62 eA-3
Q155 0.944 0.581 0.168 !       0.61 eA-3
C156 0.777 0.611 0.562 !       0.60 eA-3
C157 0.428 0.499 0.297 !       0.60 eA-3
Q158 0.053 0.751 0.346 !       0.60 eA-3
Q159 0.109 0.109 0.109 !       0.59 eA-3
Q160 0.857 0.793 0.455 !       0.59 eA-3
Q161 0.951 0.025 0.612 !       0.59 eA-3
Q162 0.250 0.109 0.503 !       0.58 eA-3
Q163 0.331 0.092 0.205 !       0.58 eA-3
Q164 0.862 0.507 0.094 !       0.58 eA-3
Q165 0.848 0.180 0.673 !       0.57 eA-3
Q166 0.665 0.155 0.808 !       0.57 eA-3
Q167 0.563 0.063 0.808 !       0.57 eA-3
Q168 0.937 0.447 0.866 !       0.57 eA-3
Q169 0.292 0.702 0.140 !       0.56 eA-3
Q170 0.379 0.393 0.856 !       0.56 eA-3
C171 0.533 0.526 0.283 !       0.55 eA-3
Q172 0.766 1.002 0.125 !       0.55 eA-3
Q173 0.923 0.503 0.297 !       0.55 eA-3
Q174 0.258 1.005 0.719 !       0.54 eA-3
Q175 0.464 0.112 0.205 !       0.54 eA-3
Q176 0.077 0.623 0.768 !       0.53 eA-3
Q177 0.429 0.663 0.235 !       0.53 eA-3
C178 0.433 0.433 0.433 !       0.53 eA-3
C179 0.500 0.493 0.281 !       0.53 eA-3
Q180 0.559 0.500 0.000 !       0.52 eA-3
Q181 0.813 0.825 0.452 !       0.52 eA-3
Q182 0.685 1.002 0.062 !       0.52 eA-3
Q183 0.127 0.127 0.386 !       0.52 eA-3
Q184 1.000 0.380 0.748 !       0.52 eA-3
Q185 0.077 0.770 0.684 !       0.51 eA-3
Q186 0.940 1.004 0.344 !       0.50 eA-3
Q187 0.179 0.315 0.873 !       0.50 eA-3
Q188 0.424 0.154 0.130 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.130 -0.061 0.469 1901 600 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_original_sample_id DySCP
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_HoSCP_SQUEEZE
_database_code_depnum_ccdc_archive 'CCDC 1880639'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;
_audit_creation_date             2018-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        HoSCP
_chemical_formula_moiety         
'12(C5 H Ho1.67 N2 O11.50 S), Ho O8.96 [+ solvent]'
_chemical_formula_sum            'C60 H12 Ho21 N24 O146.96 S12 [+ solvent]'
_chemical_formula_weight         7269.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'

_cell_length_a                   17.5393(3)
_cell_length_b                   17.5393(3)
_cell_length_c                   17.5393(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5395.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15136
_cell_measurement_theta_min      2.3187
_cell_measurement_theta_max      27.4797
_cell_measurement_temperature    293(2)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.818
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             3315
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41961
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2231
_reflns_number_total             2239
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+23.7360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0643
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Ho3-O4WB
 -2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4WA \\sim O4WB: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(Ho3) \\sim Ueq, Uanis(O4WA) \\sim Ueq, Uanis(O4WB) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(O4WB)=0.375*(1-FVAR(2))
 Sof(O4WA)=0.375*FVAR(2)
 Fixed Sof: Ho3(0.04167)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.0000 0.24471(2) 0.36811(2) 0.01165(8) Uani 1 2 d S T P . .
Ho2 Ho 0.19399(2) 0.19399(2) 0.19399(2) 0.00852(9) Uani 1 3 d S T P . .
N1 N 0.09400(16) 0.20315(17) 0.46191(15) 0.0156(6) Uani 1 1 d . . . . .
C1 C 0.2154(3) 0.1832(3) 0.5000 0.0186(10) Uani 1 2 d S T P . .
H1A H 0.2678 0.1752 0.5000 0.022 Uiso 1 2 calc RS T P . .
C2 C 0.1661(2) 0.19082(19) 0.43817(18) 0.0153(6) Uani 1 1 d . . . . .
C3 C 0.1782(2) 0.19090(18) 0.35576(19) 0.0140(6) Uani 1 1 d . . . . .
O1 O 0.11978(14) 0.20021(13) 0.31342(13) 0.0130(5) Uani 1 1 d . . . . .
O2 O 0.24247(14) 0.18362(16) 0.32520(14) 0.0184(5) Uani 1 1 d . . . . .
O1W O 0.0000 0.3278(3) 0.5000 0.0282(12) Uani 1 4 d S T P . .
O2W O 0.08578(16) 0.35090(16) 0.36086(16) 0.0262(6) Uani 1 1 d . . . . .
O3W O 0.0000 0.1101(2) 0.3444(3) 0.0310(10) Uani 1 2 d S T P . .
S1 S 0.0000 0.25355(7) 0.16455(6) 0.0128(2) Uani 1 2 d S T P A 1
O3 O 0.0000 0.2824(2) 0.24303(19) 0.0190(7) Uani 1 2 d S T P A 1
O4 O 0.06828(14) 0.20558(15) 0.15235(15) 0.0194(5) Uani 1 1 d . . . A 1
O5 O 0.0000 0.3174(2) 0.1110(2) 0.0230(8) Uani 1 2 d S T P A 1
O4WA O 0.1289(10) 0.0000 0.0568(10) 0.100(5) Uani 0.553(13) 2 d S TU P . 2
O4WB O 0.0694(6) 0.0694(6) 0.0694(6) 0.109(7) Uani 0.30(2) 3 d DS TU P . 3
Ho3 Ho 0.0000 0.0000 0.0151(5) 0.0279(19) Uani 0.1667 4 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
Ho1 N1 2.441(3) 16 ?
Ho1 N1 2.441(3) . ?
Ho1 O1 2.438(2) 16 ?
Ho1 O1 2.438(2) . ?
Ho1 O1W 2.734(3) . ?
Ho1 O2W 2.398(3) . ?
Ho1 O2W 2.398(3) 16 ?
Ho1 O3W 2.397(4) . ?
Ho1 O3 2.291(3) . ?
Ho2 C3 2.851(3) 9 ?
Ho2 C3 2.851(3) . ?
Ho2 C3 2.851(3) 5 ?
Ho2 O1 2.469(2) 9 ?
Ho2 O1 2.469(2) . ?
Ho2 O1 2.469(2) 5 ?
Ho2 O2 2.460(3) . ?
Ho2 O2 2.460(3) 5 ?
Ho2 O2 2.460(3) 9 ?
Ho2 O4 2.332(2) 9 ?
Ho2 O4 2.332(2) . ?
Ho2 O4 2.332(2) 5 ?
N1 N1 1.336(5) 14_556 ?
N1 C2 1.349(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.393(4) . ?
C1 C2 1.393(4) 14_556 ?
C2 C3 1.461(4) . ?
C3 O1 1.276(4) . ?
C3 O2 1.255(4) . ?
O1W Ho1 2.734(3) 14_556 ?
S1 O3 1.466(4) . ?
S1 O4 1.479(2) . ?
S1 O4 1.479(2) 16 ?
S1 O5 1.461(4) . ?
O4WA Ho3 2.714(18) 17 ?
O4WA Ho3 2.588(17) 13 ?
O4WA Ho3 2.376(17) . ?
O4WA Ho3 2.484(17) 21 ?
O4WA Ho3 2.231(18) 5 ?
O4WA Ho3 2.484(17) 9 ?
O4WB Ho3 1.968(18) 5 ?
O4WB Ho3 1.968(18) 9 ?
O4WB Ho3 2.27(2) 17 ?
O4WB Ho3 2.27(2) 13 ?
O4WB Ho3 2.27(2) 21 ?
O4WB Ho3 1.968(18) . ?
Ho3 O4WA 2.231(18) 22 ?
Ho3 O4WA 2.231(18) 9 ?
Ho3 O4WB 2.27(2) 13 ?
Ho3 O4WB 1.968(18) 16 ?
Ho3 O4WB 1.968(18) 15 ?
Ho3 O4WB 1.968(18) 2 ?
Ho3 Ho3 0.374(11) 17 ?
Ho3 Ho3 0.374(11) 21 ?
Ho3 Ho3 0.528(16) 13 ?
Ho3 Ho3 0.374(11) 9 ?
Ho3 Ho3 0.374(11) 5 ?

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
N1 Ho1 N1 84.99(13) 16 . ?
N1 Ho1 O1W 65.73(10) . . ?
N1 Ho1 O1W 65.73(10) 16 . ?
O1 Ho1 N1 65.63(8) . . ?
O1 Ho1 N1 65.63(8) 16 16 ?
O1 Ho1 N1 138.74(9) 16 . ?
O1 Ho1 N1 138.74(9) . 16 ?
O1 Ho1 O1 119.04(11) 16 . ?
O1 Ho1 O1W 120.24(5) 16 . ?
O1 Ho1 O1W 120.24(5) . . ?
O2W Ho1 N1 133.76(9) . 16 ?
O2W Ho1 N1 81.02(10) 16 16 ?
O2W Ho1 N1 133.77(9) 16 . ?
O2W Ho1 N1 81.02(10) . . ?
O2W Ho1 O1 71.76(9) 16 16 ?
O2W Ho1 O1 71.76(9) . . ?
O2W Ho1 O1 140.23(9) . 16 ?
O2W Ho1 O1 140.23(9) 16 . ?
O2W Ho1 O1W 68.33(10) . . ?
O2W Ho1 O1W 68.33(10) 16 . ?
O2W Ho1 O2W 77.74(14) 16 . ?
O3W Ho1 N1 79.79(11) . 16 ?
O3W Ho1 N1 79.79(11) . . ?
O3W Ho1 O1 67.44(7) . . ?
O3W Ho1 O1 67.44(7) . 16 ?
O3W Ho1 O1W 132.20(16) . . ?
O3W Ho1 O2W 139.10(8) . 16 ?
O3W Ho1 O2W 139.10(8) . . ?
O3 Ho1 N1 137.02(7) . 16 ?
O3 Ho1 N1 137.02(7) . . ?
O3 Ho1 O1 73.48(7) . 16 ?
O3 Ho1 O1 73.48(7) . . ?
O3 Ho1 O1W 131.03(15) . . ?
O3 Ho1 O2W 74.05(10) . 16 ?
O3 Ho1 O2W 74.05(10) . . ?
O3 Ho1 O3W 96.77(15) . . ?
C3 Ho2 C3 96.53(9) 9 5 ?
C3 Ho2 C3 96.53(9) 9 . ?
C3 Ho2 C3 96.53(9) 5 . ?
O1 Ho2 C3 26.52(9) 5 5 ?
O1 Ho2 C3 123.03(8) . 5 ?
O1 Ho2 C3 123.03(8) 9 . ?
O1 Ho2 C3 91.63(9) 9 5 ?
O1 Ho2 C3 91.63(9) 5 . ?
O1 Ho2 C3 26.52(9) . . ?
O1 Ho2 C3 91.63(9) . 9 ?
O1 Ho2 C3 123.03(8) 5 9 ?
O1 Ho2 C3 26.52(9) 9 9 ?
O1 Ho2 O1 115.67(4) . 5 ?
O1 Ho2 O1 115.67(4) 5 9 ?
O1 Ho2 O1 115.67(4) . 9 ?
O2 Ho2 C3 99.84(10) 5 . ?
O2 Ho2 C3 99.84(10) . 9 ?
O2 Ho2 C3 70.53(8) 9 . ?
O2 Ho2 C3 26.01(9) 5 5 ?
O2 Ho2 C3 99.84(10) 9 5 ?
O2 Ho2 C3 70.53(8) . 5 ?
O2 Ho2 C3 70.53(8) 5 9 ?
O2 Ho2 C3 26.01(9) . . ?
O2 Ho2 C3 26.01(9) 9 9 ?
O2 Ho2 O1 68.06(8) 9 . ?
O2 Ho2 O1 122.72(9) 9 5 ?
O2 Ho2 O1 52.53(8) . . ?
O2 Ho2 O1 68.06(8) 5 9 ?
O2 Ho2 O1 52.54(8) 5 5 ?
O2 Ho2 O1 122.72(8) 5 . ?
O2 Ho2 O1 122.72(9) . 9 ?
O2 Ho2 O1 68.06(8) . 5 ?
O2 Ho2 O1 52.54(8) 9 9 ?
O2 Ho2 O2 76.78(10) 9 5 ?
O2 Ho2 O2 76.78(10) . 5 ?
O2 Ho2 O2 76.78(10) . 9 ?
O4 Ho2 C3 82.23(9) . 9 ?
O4 Ho2 C3 82.23(9) 5 . ?
O4 Ho2 C3 160.65(9) 9 . ?
O4 Ho2 C3 160.65(9) 5 9 ?
O4 Ho2 C3 82.23(9) 9 5 ?
O4 Ho2 C3 102.80(10) 5 5 ?
O4 Ho2 C3 102.80(10) 9 9 ?
O4 Ho2 C3 160.65(9) . 5 ?
O4 Ho2 C3 102.80(10) . . ?
O4 Ho2 O1 78.62(8) 9 5 ?
O4 Ho2 O1 78.62(8) . 9 ?
O4 Ho2 O1 149.57(8) 5 9 ?
O4 Ho2 O1 78.62(8) 5 . ?
O4 Ho2 O1 76.31(8) 9 9 ?
O4 Ho2 O1 76.31(8) 5 5 ?
O4 Ho2 O1 149.58(8) . 5 ?
O4 Ho2 O1 76.31(8) . . ?
O4 Ho2 O1 149.57(8) 9 . ?
O4 Ho2 O2 128.78(8) . . ?
O4 Ho2 O2 128.78(8) 9 9 ?
O4 Ho2 O2 87.53(9) 9 5 ?
O4 Ho2 O2 146.24(9) 9 . ?
O4 Ho2 O2 146.24(9) . 5 ?
O4 Ho2 O2 87.53(9) 5 . ?
O4 Ho2 O2 128.78(8) 5 5 ?
O4 Ho2 O2 87.53(9) . 9 ?
O4 Ho2 O2 146.24(9) 5 9 ?
O4 Ho2 O4 79.25(10) . 5 ?
O4 Ho2 O4 79.25(10) 9 5 ?
O4 Ho2 O4 79.25(10) . 9 ?
N1 N1 Ho1 132.38(6) 14_556 . ?
N1 N1 C2 107.99(18) 14_556 . ?
C2 N1 Ho1 118.2(2) . . ?
C2 C1 H1A 128.9 . . ?
C2 C1 H1A 128.9 14_556 . ?
C2 C1 C2 102.2(4) . 14_556 ?
N1 C2 C1 110.9(3) . . ?
N1 C2 C3 116.2(3) . . ?
C1 C2 C3 132.8(3) . . ?
C2 C3 Ho2 177.0(3) . . ?
O1 C3 Ho2 59.76(17) . . ?
O1 C3 C2 117.3(3) . . ?
O2 C3 Ho2 59.31(17) . . ?
O2 C3 C2 123.6(3) . . ?
O2 C3 O1 119.1(3) . . ?
Ho1 O1 Ho2 143.36(10) . . ?
C3 O1 Ho1 120.3(2) . . ?
C3 O1 Ho2 93.7(2) . . ?
C3 O2 Ho2 94.7(2) . . ?
Ho1 O1W Ho1 115.6(2) . 14_556 ?
O3 S1 O4 109.39(14) . . ?
O3 S1 O4 109.39(14) . 16 ?
O4 S1 O4 108.1(2) . 16 ?
O5 S1 O3 109.8(2) . . ?
O5 S1 O4 110.03(14) . 16 ?
O5 S1 O4 110.04(14) . . ?
S1 O3 Ho1 143.1(2) . . ?
S1 O4 Ho2 140.35(16) . . ?
Ho3 O4WA Ho3 2.62(9) 5 13 ?
Ho3 O4WA Ho3 6.5(2) 21 17 ?
Ho3 O4WA Ho3 8.1(2) 9 13 ?
Ho3 O4WA Ho3 8.1(2) 21 13 ?
Ho3 O4WA Ho3 11.2(3) . 13 ?
Ho3 O4WA Ho3 6.7(2) 5 21 ?
Ho3 O4WA Ho3 7.6(2) 13 17 ?
Ho3 O4WA Ho3 4.99(18) 5 17 ?
Ho3 O4WA Ho3 3.59(13) . 17 ?
Ho3 O4WA Ho3 8.4(3) . 21 ?
Ho3 O4WA Ho3 6.5(2) 9 17 ?
Ho3 O4WA Ho3 6.7(2) 5 9 ?
Ho3 O4WA Ho3 8.6(3) 5 . ?
Ho3 O4WA Ho3 12.2(4) 21 9 ?
Ho3 O4WA Ho3 8.4(3) . 9 ?
Ho3 O4WB Ho3 10.9(4) 9 5 ?
Ho3 O4WB Ho3 5.91(18) . 17 ?
Ho3 O4WB Ho3 9.4(3) 21 13 ?
Ho3 O4WB Ho3 10.9(4) 9 . ?
Ho3 O4WB Ho3 5.91(18) 9 13 ?
Ho3 O4WB Ho3 10.9(4) 5 . ?
Ho3 O4WB Ho3 11.7(4) 5 17 ?
Ho3 O4WB Ho3 11.7(4) 9 21 ?
Ho3 O4WB Ho3 9.4(3) 21 17 ?
Ho3 O4WB Ho3 5.91(18) 5 21 ?
Ho3 O4WB Ho3 5.91(18) 5 13 ?
Ho3 O4WB Ho3 5.91(18) . 21 ?
Ho3 O4WB Ho3 9.4(3) 17 13 ?
Ho3 O4WB Ho3 5.91(18) 9 17 ?
Ho3 O4WB Ho3 11.7(4) . 13 ?
O4WA Ho3 O4WA 53.0(10) 9 22 ?
O4WB Ho3 O4WB 108.42(6) 16 13 ?
O4WB Ho3 O4WB 76.43(18) 16 . ?
O4WB Ho3 O4WB 108.42(6) 15 13 ?
O4WB Ho3 O4WB 122.1(4) 2 . ?
O4WB Ho3 O4WB 76.43(18) 2 16 ?
O4WB Ho3 O4WB 76.43(18) 15 . ?
O4WB Ho3 O4WB 76.43(18) 2 15 ?
O4WB Ho3 O4WB 69.69(5) 2 13 ?
O4WB Ho3 O4WB 122.1(4) 16 15 ?
O4WB Ho3 O4WB 168.3(4) . 13 ?
Ho3 Ho3 O4WA 129.2(2) 17 9 ?
Ho3 Ho3 O4WA 153.5(5) 13 22 ?
Ho3 Ho3 O4WA 161.5(5) 9 22 ?
Ho3 Ho3 O4WA 108.5(5) 9 9 ?
Ho3 Ho3 O4WA 129.2(2) 17 22 ?
Ho3 Ho3 O4WA 129.2(2) 5 9 ?
Ho3 Ho3 O4WA 129.2(2) 5 22 ?
Ho3 Ho3 O4WA 153.5(5) 13 9 ?
Ho3 Ho3 O4WA 108.5(5) 21 22 ?
Ho3 Ho3 O4WA 161.5(5) 21 9 ?
Ho3 Ho3 O4WB 84.55(18) 9 . ?
Ho3 Ho3 O4WB 84.55(18) 9 16 ?
Ho3 Ho3 O4WB 119.0(2) 13 15 ?
Ho3 Ho3 O4WB 84.55(18) 5 . ?
Ho3 Ho3 O4WB 85.29(13) 5 13 ?
Ho3 Ho3 O4WB 119.0(2) 13 . ?
Ho3 Ho3 O4WB 141.26(12) 5 2 ?
Ho3 Ho3 O4WB 119.0(2) 13 2 ?
Ho3 Ho3 O4WB 32.84(6) 17 13 ?
Ho3 Ho3 O4WB 141.26(12) 21 16 ?
Ho3 Ho3 O4WB 141.26(12) 5 16 ?
Ho3 Ho3 O4WB 84.55(18) 17 16 ?
Ho3 Ho3 O4WB 141.26(12) 9 2 ?
Ho3 Ho3 O4WB 84.55(18) 21 2 ?
Ho3 Ho3 O4WB 141.26(12) 21 . ?
Ho3 Ho3 O4WB 84.55(18) 17 2 ?
Ho3 Ho3 O4WB 32.84(6) 21 13 ?
Ho3 Ho3 O4WB 84.55(18) 21 15 ?
Ho3 Ho3 O4WB 85.29(13) 9 13 ?
Ho3 Ho3 O4WB 141.26(12) 17 15 ?
Ho3 Ho3 O4WB 49.29(15) 13 13 ?
Ho3 Ho3 O4WB 141.26(12) 9 15 ?
Ho3 Ho3 O4WB 141.26(12) 17 . ?
Ho3 Ho3 O4WB 84.55(18) 5 15 ?
Ho3 Ho3 O4WB 119.0(2) 13 16 ?
Ho3 Ho3 Ho3 60.0 21 17 ?
Ho3 Ho3 Ho3 45.0 5 13 ?
Ho3 Ho3 Ho3 45.0 17 13 ?
Ho3 Ho3 Ho3 60.0 17 9 ?
Ho3 Ho3 Ho3 45.0 21 13 ?
Ho3 Ho3 Ho3 60.0 21 5 ?
Ho3 Ho3 Ho3 45.0 9 13 ?
Ho3 Ho3 Ho3 90.0 17 5 ?
Ho3 Ho3 Ho3 60.0 9 5 ?
Ho3 Ho3 Ho3 90.0 21 9 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 1.159
0 1 1 1.640
1 2 2 3.480
0 2 3 4.183
0 3 3 4.924
3 3 3 6.035
0 0 4 4.642
1 0 4 4.785
2 0 4 5.191
0 2 4 5.191
3 2 4 6.255
0 3 4 5.806
4 4 4 8.058
0 0 5 5.806
2 0 5 6.255
4 0 5 7.444
0 2 5 6.255
0 5 5 8.225
5 5 5 10.091
0 0 6 6.973
4 0 6 8.389
0 2 6 7.352
0 0 7 8.142
3 0 8 9.954
0 3 8 9.954

_platon_squeeze_details          
;
TITL aa in Pm-3
CELL   17.5642   17.5642   17.5642     90.00     90.00     90.00
SPGR Pm-3
# Solvent Accessible Volume =      1873
# Electrons Found in S.A.V. =      2142
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.135 0.500 0.500 !      16.74 eA-3
C102 0.500 0.500 0.500 !      14.62 eA-3
C103 0.500 0.857 0.425 !       6.70 eA-3
C104 0.066 1.000 0.500 !       5.48 eA-3
C105 1.000 0.501 0.328 !       5.31 eA-3
Q106 1.000 0.959 0.119 !       4.09 eA-3
C107 1.000 0.031 0.498 !       4.07 eA-3
C108 0.523 0.172 0.001 !       4.04 eA-3
C109 1.000 0.554 0.763 !       3.76 eA-3
Q110 0.993 0.984 0.008 !       3.12 eA-3
C111 0.040 0.500 0.500 !       2.93 eA-3
C112 0.540 0.781 0.499 !       2.83 eA-3
C113 0.540 0.495 0.188 !       2.81 eA-3
C114 0.500 0.375 0.504 !       2.76 eA-3
C115 0.378 0.492 0.297 !       2.67 eA-3
C116 0.478 0.561 0.826 !       2.60 eA-3
C117 0.656 0.348 0.327 !       2.35 eA-3
C118 0.526 0.405 0.766 !       2.29 eA-3
C119 0.621 0.617 0.251 !       2.19 eA-3
C120 0.501 0.438 0.000 !       1.76 eA-3
Q121 0.063 0.070 0.927 !       1.55 eA-3
Q122 0.908 0.962 0.079 !       1.45 eA-3
Q123 0.438 0.500 0.000 !       1.34 eA-3
Q124 0.952 0.045 0.954 !       1.23 eA-3
Q125 0.701 0.469 0.288 !       1.18 eA-3
Q126 0.923 0.015 0.036 !       1.16 eA-3
Q127 0.786 0.375 0.004 !       1.16 eA-3
Q128 0.269 0.250-0.002 !       1.16 eA-3
Q129 0.702 0.291 0.423 !       1.10 eA-3
Q130 0.699 0.551 0.238 !       0.91 eA-3
Q131 0.010 0.662 0.857 !       0.82 eA-3
Q132 0.188 0.584 0.334 !       0.81 eA-3
Q133 0.395 0.737 0.244 !       0.76 eA-3
Q134 0.778 0.203 0.502 !       0.75 eA-3
Q135 0.219 0.971 0.331 !       0.73 eA-3
Q136 0.640 0.187 0.175 !       0.70 eA-3
Q137 0.875 0.665 0.671 !       0.68 eA-3
Q138 0.176 0.625 0.249 !       0.64 eA-3
Q139 0.338 0.044 0.070 !       0.62 eA-3
Q140 0.040 0.098 0.319 !       0.62 eA-3
Q141 0.363 0.995 0.141 !       0.61 eA-3
Q142 0.750 0.016 0.000 !       0.60 eA-3
Q143 0.202 0.598 0.800 !       0.57 eA-3
Q144 0.556 0.693 0.878 !       0.56 eA-3
Q145 0.606 0.892 0.387 !       0.53 eA-3
Q146 0.645 0.915 0.345 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.118 -0.065 0.472 1862 2162 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_EuSCP_before_SQUEEZE
_database_code_depnum_ccdc_archive 'CCDC 1880640'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;
_audit_creation_date             2018-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        EuSCP_Before_SQUEEZE
_chemical_formula_moiety         
'12(C5 H Eu1.67 N2 O11.50 S), 0.68(Eu O12), 0.32(O8 Zn), O12.75'
_chemical_formula_sum            'C60 H12 Eu20.68 N24 O172.22 S12 Zn0.32'
_chemical_formula_weight         7372.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'

_cell_length_a                   17.7222(4)
_cell_length_b                   17.7222(4)
_cell_length_c                   17.7222(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5566.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14793
_cell_measurement_theta_min      2.2951
_cell_measurement_theta_max      27.4778
_cell_measurement_temperature    293(2)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.992
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             3422.2
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36505
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.964
_diffrn_reflns_theta_max         24.964
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1810
_reflns_number_total             1817
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+219.8796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Eu3, Zn3}
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
Eu1 \\sim Eu1': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O4WA \\sim O4WB: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
O5W \\sim O6W \\sim O7W \\sim O8W \\sim O9W \\sim O10W \\sim O11W \\sim O12W
\\sim O13W \\sim O14W \\sim O15W: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Eu3) = Uanis(Zn3)
4. Others
 Sof(Eu1')=0.5*(1-FVAR(2))
 Sof(Eu1)=0.5*FVAR(2)
 Sof(O4WB)=0.33333*(1-FVAR(3))
 Sof(Zn3)=0.04167*(1-FVAR(3))
 Sof(Eu3)=0.04167*FVAR(3)
 Sof(O4WA)=0.5*FVAR(3)
 Fixed Sof: O7W(0.25) O8W(0.0625) O9W(0.0625) O10W(0.125) O11W(0.03125)
 O12W(0.0625) O13W(0.03125) O14W(0.03125) O15W(0.03125)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.24578(4) 0.0000 0.36799(4) 0.0145(2) Uani 0.9865(17) 2 d S TU P . 1
Eu1' Eu 0.192(3) 0.0000 0.395(3) 0.0145(6) Uani 0.0135(17) 2 d S TU P . 2
Eu2 Eu 0.19440(2) 0.19440(2) 0.19440(2) 0.0112(2) Uani 1 3 d S T P . .
N1 N 0.2022(4) 0.0951(4) 0.4623(4) 0.0172(16) Uani 1 1 d . . . . .
C1 C 0.1828(8) 0.2155(7) 0.5000 0.019(2) Uani 1 2 d S TU P . .
H1A H 0.1741 0.2672 0.5000 0.023 Uiso 1 2 calc RS T P . .
C2 C 0.1910(5) 0.1672(5) 0.4383(5) 0.0184(18) Uani 1 1 d . U . . .
C3 C 0.1914(5) 0.1791(5) 0.3570(5) 0.0151(17) Uani 1 1 d . U . . .
O1 O 0.2012(3) 0.1210(3) 0.3152(3) 0.0156(13) Uani 1 1 d . . . . .
O2 O 0.1842(4) 0.2428(3) 0.3278(3) 0.0226(15) Uani 1 1 d . . . . .
O1W O 0.3283(8) 0.0000 0.5000 0.028(3) Uani 1 4 d S T P . 1
O2W O 0.1098(5) 0.0000 0.3418(7) 0.033(3) Uani 1 2 d S T P . 1
O3W O 0.3533(4) 0.0869(4) 0.3601(4) 0.0296(16) Uani 1 1 d . . . . 1
S1 S 0.25421(19) 0.0000 0.16374(18) 0.0177(7) Uani 1 2 d S T P . 1
O3 O 0.2834(6) 0.0000 0.2409(5) 0.025(2) Uani 1 2 d S T P . 1
O4 O 0.2068(4) 0.0677(3) 0.1521(4) 0.0221(14) Uani 1 1 d . . . . 1
O5 O 0.3164(6) 0.0000 0.1102(6) 0.028(2) Uani 1 2 d S T P . 1
Eu3 Eu 0.0000 0.0000 0.0000 0.0541(17) Uani 0.68(3) 24 d S T P . 2
O4WA O 0.1279(19) 0.0575(19) 0.0000 0.116(12) Uiso 0.68(3) 2 d S TU P . 2
Zn3 Zn 0.0000 0.0000 0.0000 0.0541(17) Uani 0.32(3) 24 d S T P . 3
O4WB O 0.069(2) 0.069(2) 0.069(2) 0.09(2) Uiso 0.32(3) 3 d S TU P . 3
O5W O 0.5000 0.1295(8) 0.5000 0.028(3) Uiso 1 4 d S TU P A 4
O6W O 0.5000 0.5000 0.5000 0.048(11) Uiso 1 24 d S TU P B 5
O7W O 0.4185(14) 0.1337(14) 0.5000 0.046(6) Uiso 0.5 2 d S TU P C 6
O8W O 0.5000 0.0000 0.318(4) 0.042(16) Uiso 0.25 4 d S TU P D 7
O9W O 0.5000 0.0000 0.065(5) 0.06(2) Uiso 0.25 4 d S TU P E 8
O10W O 0.5000 0.031(2) 0.359(2) 0.030(9) Uiso 0.25 2 d S TU P F 9
O11W O 0.5000 0.038(8) 0.5000 0.05(3) Uiso 0.125 4 d S TU P G 10
O12W O 0.458(4) 0.0000 0.224(4) 0.025(17) Uiso 0.125 2 d S TU P H 11
O13W O 0.5000 0.0000 0.100(9) 0.04(3) Uiso 0.125 4 d S TU P I 12
O14W O 0.5000 0.5000 0.383(7) 0.03(3) Uiso 0.125 4 d S TU P J 13
O15W O 0.340(4) 0.340(4) 0.340(4) 0.03(3) Uiso 0.0938 3 d S TU P K 14


_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 N1 2.497(7) 15 ?
Eu1 N1 2.497(7) . ?
Eu1 O1 2.469(6) . ?
Eu1 O1 2.469(6) 15 ?
Eu1 O1W 2.759(8) . ?
Eu1 O2W 2.455(9) . ?
Eu1 O3W 2.455(7) . ?
Eu1 O3W 2.455(7) 15 ?
Eu1 O3 2.350(9) . ?
Eu1' Eu1' 3.72(9) 14_556 ?
Eu1' N1 3.04(4) 4_556 ?
Eu1' N1 3.04(4) 14_556 ?
Eu1' N1 2.07(3) 15 ?
Eu1' N1 2.07(3) . ?
Eu1' C2 3.060(15) 15 ?
Eu1' C2 3.060(15) . ?
Eu1' C3 3.244(13) 15 ?
Eu1' C3 3.244(13) . ?
Eu1' O1 2.57(3) 15 ?
Eu1' O1 2.57(3) . ?
Eu2 C3 2.896(8) 9 ?
Eu2 C3 2.896(8) 5 ?
Eu2 C3 2.896(8) . ?
Eu2 O1 2.508(6) 5 ?
Eu2 O1 2.507(6) . ?
Eu2 O1 2.508(6) 9 ?
Eu2 O2 2.522(6) . ?
Eu2 O2 2.522(6) 9 ?
Eu2 O2 2.522(6) 5 ?
Eu2 O4 2.377(6) 5 ?
Eu2 O4 2.377(6) 9 ?
Eu2 O4 2.377(6) . ?
N1 Eu1' 3.04(4) 14_556 ?
N1 N1 1.336(14) 14_556 ?
N1 C2 1.360(12) . ?
C1 C2 1.397(12) . ?
C1 C2 1.397(12) 14_556 ?
C2 C3 1.455(12) . ?
C3 O1 1.281(10) . ?
C3 O2 1.249(11) . ?
O1W Eu1 2.759(8) 14_556 ?
S1 O3 1.461(10) . ?
S1 O4 1.480(6) . ?
S1 O4 1.480(6) 15 ?
S1 O5 1.454(10) . ?
Eu3 O4WA 2.48(3) 3 ?
Eu3 O4WA 2.48(3) 5 ?
Eu3 O4WA 2.48(3) 19 ?
Eu3 O4WA 2.48(3) 11 ?
Eu3 O4WA 2.48(3) 21 ?
Eu3 O4WA 2.48(3) 7 ?
Eu3 O4WA 2.48(3) 13 ?
Eu3 O4WA 2.48(3) 15 ?
Eu3 O4WA 2.48(3) 9 ?
Eu3 O4WA 2.48(3) 17 ?
Eu3 O4WA 2.48(3) . ?
Eu3 O4WA 2.48(3) 23 ?
Zn3 O4WB 2.12(7) 13 ?
Zn3 O4WB 2.12(7) 4 ?
Zn3 O4WB 2.12(7) . ?
Zn3 O4WB 2.12(7) 14 ?
Zn3 O4WB 2.12(7) 15 ?
Zn3 O4WB 2.12(7) 2 ?
Zn3 O4WB 2.12(7) 16 ?
Zn3 O4WB 2.12(7) 3 ?
O10W O10W 1.11(8) 2_655 ?
O11W O11W 1.3(3) 13_656 ?
O12W O12W 1.49(15) 2_655 ?

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
N1 Eu1 N1 84.9(3) 15 . ?
N1 Eu1 O1W 66.2(2) 15 . ?
N1 Eu1 O1W 66.2(2) . . ?
O1 Eu1 N1 137.8(2) . 15 ?
O1 Eu1 N1 64.4(2) . . ?
O1 Eu1 N1 137.8(2) 15 . ?
O1 Eu1 N1 64.4(2) 15 15 ?
O1 Eu1 O1 120.5(3) . 15 ?
O1 Eu1 O1W 119.42(14) 15 . ?
O1 Eu1 O1W 119.42(14) . . ?
O2W Eu1 N1 79.8(3) . 15 ?
O2W Eu1 N1 79.8(3) . . ?
O2W Eu1 O1 67.29(17) . 15 ?
O2W Eu1 O1 67.29(17) . . ?
O2W Eu1 O1W 132.9(4) . . ?
O3W Eu1 N1 81.6(2) 15 15 ?
O3W Eu1 N1 134.6(2) . 15 ?
O3W Eu1 N1 81.6(2) . . ?
O3W Eu1 N1 134.6(2) 15 . ?
O3W Eu1 O1 140.5(2) 15 . ?
O3W Eu1 O1 71.5(2) 15 15 ?
O3W Eu1 O1 71.5(2) . . ?
O3W Eu1 O1 140.5(2) . 15 ?
O3W Eu1 O1W 68.7(3) . . ?
O3W Eu1 O1W 68.7(3) 15 . ?
O3W Eu1 O2W 138.74(19) 15 . ?
O3W Eu1 O2W 138.74(19) . . ?
O3W Eu1 O3W 77.7(3) 15 . ?
O3 Eu1 N1 136.87(17) . . ?
O3 Eu1 N1 136.87(17) . 15 ?
O3 Eu1 O1 74.17(17) . . ?
O3 Eu1 O1 74.17(17) . 15 ?
O3 Eu1 O1W 131.5(4) . . ?
O3 Eu1 O2W 95.6(4) . . ?
O3 Eu1 O3W 74.1(2) . 15 ?
O3 Eu1 O3W 74.1(3) . . ?
N1 Eu1' Eu1' 54.9(11) 15 14_556 ?
N1 Eu1' Eu1' 54.9(11) . 14_556 ?
N1 Eu1' Eu1' 33.8(5) 4_556 14_556 ?
N1 Eu1' Eu1' 33.8(5) 14_556 14_556 ?
N1 Eu1' N1 21.0(6) . 14_556 ?
N1 Eu1' N1 109(2) . 15 ?
N1 Eu1' N1 88.1(15) 15 14_556 ?
N1 Eu1' N1 21.0(6) 15 4_556 ?
N1 Eu1' N1 67.3(10) 14_556 4_556 ?
N1 Eu1' N1 88.1(15) . 4_556 ?
N1 Eu1' C2 130.1(19) . 15 ?
N1 Eu1' C2 21.4(3) . . ?
N1 Eu1' C2 41.9(4) 14_556 . ?
N1 Eu1' C2 21.4(3) 15 15 ?
N1 Eu1' C2 130.1(19) 15 . ?
N1 Eu1' C2 109.2(13) 14_556 15 ?
N1 Eu1' C2 41.9(4) 4_556 15 ?
N1 Eu1' C2 109.2(13) 4_556 . ?
N1 Eu1' C3 156.3(18) . 15 ?
N1 Eu1' C3 156.3(18) 15 . ?
N1 Eu1' C3 135.6(13) 4_556 . ?
N1 Eu1' C3 47.5(3) 15 15 ?
N1 Eu1' C3 68.3(4) 14_556 . ?
N1 Eu1' C3 135.6(13) 14_556 15 ?
N1 Eu1' C3 47.5(3) . . ?
N1 Eu1' C3 68.3(4) 4_556 15 ?
N1 Eu1' O1 68.5(3) 15 15 ?
N1 Eu1' O1 171(2) 15 . ?
N1 Eu1' O1 68.5(3) . . ?
N1 Eu1' O1 171(2) . 15 ?
C2 Eu1' Eu1' 75.5(8) . 14_556 ?
C2 Eu1' Eu1' 75.5(8) 15 14_556 ?
C2 Eu1' C2 151.0(17) 15 . ?
C2 Eu1' C3 177.4(17) . 15 ?
C2 Eu1' C3 26.5(2) . . ?
C2 Eu1' C3 26.5(2) 15 15 ?
C2 Eu1' C3 177.4(17) 15 . ?
C3 Eu1' Eu1' 102.0(8) . 14_556 ?
C3 Eu1' Eu1' 102.0(8) 15 14_556 ?
C3 Eu1' C3 156.1(16) 15 . ?
O1 Eu1' Eu1' 123.4(9) . 14_556 ?
O1 Eu1' Eu1' 123.4(9) 15 14_556 ?
O1 Eu1' N1 89.5(4) 15 4_556 ?
O1 Eu1' N1 156.1(14) 15 14_556 ?
O1 Eu1' N1 89.5(4) . 14_556 ?
O1 Eu1' N1 156.1(14) . 4_556 ?
O1 Eu1' C2 48.1(2) . . ?
O1 Eu1' C2 48.1(2) 15 15 ?
O1 Eu1' C2 160.8(17) . 15 ?
O1 Eu1' C2 160.8(17) 15 . ?
O1 Eu1' C3 134.5(17) 15 . ?
O1 Eu1' C3 21.8(2) . . ?
O1 Eu1' C3 21.8(2) 15 15 ?
O1 Eu1' C3 134.5(17) . 15 ?
O1 Eu1' O1 112.8(17) . 15 ?
C3 Eu2 C3 96.3(2) 5 9 ?
C3 Eu2 C3 96.3(2) . 9 ?
C3 Eu2 C3 96.3(2) . 5 ?
O1 Eu2 C3 26.2(2) . . ?
O1 Eu2 C3 26.2(2) 5 5 ?
O1 Eu2 C3 26.2(2) 9 9 ?
O1 Eu2 C3 91.3(2) 9 . ?
O1 Eu2 C3 122.5(2) . 9 ?
O1 Eu2 C3 91.3(2) . 5 ?
O1 Eu2 C3 91.3(2) 5 9 ?
O1 Eu2 C3 122.5(2) 9 5 ?
O1 Eu2 C3 122.5(2) 5 . ?
O1 Eu2 O1 115.27(10) . 9 ?
O1 Eu2 O1 115.27(10) . 5 ?
O1 Eu2 O1 115.27(10) 9 5 ?
O1 Eu2 O2 68.1(2) . 5 ?
O1 Eu2 O2 51.67(19) 5 5 ?
O1 Eu2 O2 122.1(2) . 9 ?
O1 Eu2 O2 122.1(2) 9 5 ?
O1 Eu2 O2 122.1(2) 5 . ?
O1 Eu2 O2 68.1(2) 5 9 ?
O1 Eu2 O2 51.67(19) 9 9 ?
O1 Eu2 O2 51.67(19) . . ?
O1 Eu2 O2 68.1(2) 9 . ?
O2 Eu2 C3 99.5(2) . 5 ?
O2 Eu2 C3 25.5(2) . . ?
O2 Eu2 C3 25.5(2) 9 9 ?
O2 Eu2 C3 25.5(2) 5 5 ?
O2 Eu2 C3 70.8(2) . 9 ?
O2 Eu2 C3 70.8(2) 5 . ?
O2 Eu2 C3 99.5(2) 9 . ?
O2 Eu2 C3 99.5(2) 5 9 ?
O2 Eu2 C3 70.8(2) 9 5 ?
O2 Eu2 O2 76.9(2) . 5 ?
O2 Eu2 O2 76.9(2) 9 5 ?
O2 Eu2 O2 76.9(2) . 9 ?
O4 Eu2 C3 82.0(2) . 5 ?
O4 Eu2 C3 82.0(2) 5 9 ?
O4 Eu2 C3 82.0(2) 9 . ?
O4 Eu2 C3 103.1(2) 9 9 ?
O4 Eu2 C3 160.6(2) 5 . ?
O4 Eu2 C3 160.6(2) . 9 ?
O4 Eu2 C3 103.1(2) . . ?
O4 Eu2 C3 103.1(2) 5 5 ?
O4 Eu2 C3 160.6(2) 9 5 ?
O4 Eu2 O1 78.6(2) 9 . ?
O4 Eu2 O1 77.0(2) 5 5 ?
O4 Eu2 O1 78.6(2) . 5 ?
O4 Eu2 O1 78.6(2) 5 9 ?
O4 Eu2 O1 77.0(2) . . ?
O4 Eu2 O1 150.4(2) . 9 ?
O4 Eu2 O1 77.0(2) 9 9 ?
O4 Eu2 O1 150.4(2) 5 . ?
O4 Eu2 O1 150.4(2) 9 5 ?
O4 Eu2 O2 128.6(2) . . ?
O4 Eu2 O2 146.3(2) 9 5 ?
O4 Eu2 O2 87.3(2) 9 . ?
O4 Eu2 O2 128.6(2) 9 9 ?
O4 Eu2 O2 87.3(2) . 5 ?
O4 Eu2 O2 87.3(2) 5 9 ?
O4 Eu2 O2 146.3(2) 5 . ?
O4 Eu2 O2 146.3(2) . 9 ?
O4 Eu2 O2 128.6(2) 5 5 ?
O4 Eu2 O4 79.5(2) 5 . ?
O4 Eu2 O4 79.5(2) 9 5 ?
O4 Eu2 O4 79.5(2) 9 . ?
Eu1' N1 Eu1' 91.3(15) . 14_556 ?
N1 N1 Eu1 132.03(16) 14_556 . ?
N1 N1 Eu1' 125.1(11) 14_556 . ?
N1 N1 Eu1' 33.8(5) 14_556 14_556 ?
N1 N1 C2 108.3(5) 14_556 . ?
C2 N1 Eu1 117.9(6) . . ?
C2 N1 Eu1' 140.5(8) . 14_556 ?
C2 N1 Eu1' 124.8(12) . . ?
C2 C1 C2 103.2(11) . 14_556 ?
N1 C2 Eu1' 33.8(9) . . ?
N1 C2 C1 110.1(8) . . ?
N1 C2 C3 116.5(8) . . ?
C1 C2 Eu1' 142.2(11) . . ?
C1 C2 C3 133.4(9) . . ?
C3 C2 Eu1' 83.8(10) . . ?
Eu2 C3 Eu1' 107.3(8) . . ?
C2 C3 Eu1' 69.7(9) . . ?
C2 C3 Eu2 177.0(7) . . ?
O1 C3 Eu1' 48.2(9) . . ?
O1 C3 Eu2 59.7(4) . . ?
O1 C3 C2 117.2(8) . . ?
O2 C3 Eu1' 166.2(10) . . ?
O2 C3 Eu2 60.3(4) . . ?
O2 C3 C2 122.7(8) . . ?
O2 C3 O1 120.0(8) . . ?
Eu1 O1 Eu2 142.1(3) . . ?
Eu2 O1 Eu1' 154.0(9) . . ?
C3 O1 Eu1 121.4(5) . . ?
C3 O1 Eu1' 110.0(10) . . ?
C3 O1 Eu2 94.1(5) . . ?
C3 O2 Eu2 94.2(5) . . ?
Eu1 O1W Eu1 116.0(5) . 14_556 ?
O3 S1 O4 109.4(4) . . ?
O3 S1 O4 109.4(4) . 15 ?
O4 S1 O4 108.4(5) . 15 ?
O5 S1 O3 110.0(6) . . ?
O5 S1 O4 109.9(4) . . ?
O5 S1 O4 109.9(4) . 15 ?
S1 O3 Eu1 142.8(6) . . ?
S1 O4 Eu2 140.8(4) . . ?
O4WA Eu3 O4WA 68.0(6) 19 11 ?
O4WA Eu3 O4WA 48.4(16) 13 3 ?
O4WA Eu3 O4WA 131.6(16) 13 15 ?
O4WA Eu3 O4WA 112.0(6) . 21 ?
O4WA Eu3 O4WA 68.0(6) . 11 ?
O4WA Eu3 O4WA 180.0 . 13 ?
O4WA Eu3 O4WA 112.0(6) 23 19 ?
O4WA Eu3 O4WA 68.0(6) 21 13 ?
O4WA Eu3 O4WA 112.0(6) 23 15 ?
O4WA Eu3 O4WA 68.0(6) . 9 ?
O4WA Eu3 O4WA 68.0(6) 23 3 ?
O4WA Eu3 O4WA 180.0(16) 21 9 ?
O4WA Eu3 O4WA 68.0(6) 17 11 ?
O4WA Eu3 O4WA 112.0(6) 13 9 ?
O4WA Eu3 O4WA 131.6(16) 17 19 ?
O4WA Eu3 O4WA 112.0(6) . 17 ?
O4WA Eu3 O4WA 48.4(16) . 15 ?
O4WA Eu3 O4WA 68.0(6) 21 17 ?
O4WA Eu3 O4WA 68.0(6) 17 15 ?
O4WA Eu3 O4WA 68.0(6) 13 17 ?
O4WA Eu3 O4WA 112.0(6) 19 15 ?
O4WA Eu3 O4WA 112.0(6) 9 17 ?
O4WA Eu3 O4WA 112.0(6) 17 3 ?
O4WA Eu3 O4WA 68.0(6) . 5 ?
O4WA Eu3 O4WA 68.0(6) 19 3 ?
O4WA Eu3 O4WA 112.0(6) 21 5 ?
O4WA Eu3 O4WA 112.0(6) 13 11 ?
O4WA Eu3 O4WA 112.0(6) 13 5 ?
O4WA Eu3 O4WA 180.0(16) 23 11 ?
O4WA Eu3 O4WA 68.0(6) 9 5 ?
O4WA Eu3 O4WA 112.0(6) 3 11 ?
O4WA Eu3 O4WA 180.0(16) 17 5 ?
O4WA Eu3 O4WA 48.4(16) 5 19 ?
O4WA Eu3 O4WA 112.0(6) . 23 ?
O4WA Eu3 O4WA 180.0(16) 7 19 ?
O4WA Eu3 O4WA 131.6(16) 21 23 ?
O4WA Eu3 O4WA 112.0(6) 21 15 ?
O4WA Eu3 O4WA 68.0(6) 13 23 ?
O4WA Eu3 O4WA 68.0(6) 9 15 ?
O4WA Eu3 O4WA 48.4(16) 9 23 ?
O4WA Eu3 O4WA 112.0(6) 5 15 ?
O4WA Eu3 O4WA 112.0(6) 17 23 ?
O4WA Eu3 O4WA 68.0(6) 7 15 ?
O4WA Eu3 O4WA 68.0(6) 5 23 ?
O4WA Eu3 O4WA 68.0(6) 21 3 ?
O4WA Eu3 O4WA 112.0(6) . 7 ?
O4WA Eu3 O4WA 112.0(6) 9 3 ?
O4WA Eu3 O4WA 112.0(6) 21 7 ?
O4WA Eu3 O4WA 68.0(6) 5 3 ?
O4WA Eu3 O4WA 68.0(6) 13 7 ?
O4WA Eu3 O4WA 112.0(6) 7 3 ?
O4WA Eu3 O4WA 68.0(6) 9 7 ?
O4WA Eu3 O4WA 180.0(16) 15 3 ?
O4WA Eu3 O4WA 48.4(16) 17 7 ?
O4WA Eu3 O4WA 48.4(16) 21 11 ?
O4WA Eu3 O4WA 131.6(16) 5 7 ?
O4WA Eu3 O4WA 131.6(16) 9 11 ?
O4WA Eu3 O4WA 68.0(6) 23 7 ?
O4WA Eu3 O4WA 112.0(6) 5 11 ?
O4WA Eu3 O4WA 68.0(6) . 19 ?
O4WA Eu3 O4WA 112.0(6) 7 11 ?
O4WA Eu3 O4WA 68.0(6) 21 19 ?
O4WA Eu3 O4WA 68.0(6) 15 11 ?
O4WA Eu3 O4WA 112.0(6) 13 19 ?
O4WA Eu3 O4WA 112.0(6) 9 19 ?
O4WA Eu3 O4WA 131.6(16) . 3 ?
O4WB Zn3 O4WB 109.471(1) 13 14 ?
O4WB Zn3 O4WB 109.471(1) 14 15 ?
O4WB Zn3 O4WB 70.529(1) 16 . ?
O4WB Zn3 O4WB 70.5 13 2 ?
O4WB Zn3 O4WB 180(6) 3 15 ?
O4WB Zn3 O4WB 180(6) 14 2 ?
O4WB Zn3 O4WB 109.471(1) 4 3 ?
O4WB Zn3 O4WB 109.471(3) 13 16 ?
O4WB Zn3 O4WB 109.471(1) 16 15 ?
O4WB Zn3 O4WB 109.471(2) 14 16 ?
O4WB Zn3 O4WB 70.529(2) 14 . ?
O4WB Zn3 O4WB 70.5 2 16 ?
O4WB Zn3 O4WB 109.471(1) 3 . ?
O4WB Zn3 O4WB 70.529(3) 13 4 ?
O4WB Zn3 O4WB 109.471(2) 13 15 ?
O4WB Zn3 O4WB 70.5 14 4 ?
O4WB Zn3 O4WB 70.529(1) 2 15 ?
O4WB Zn3 O4WB 109.471(2) 2 4 ?
O4WB Zn3 O4WB 70.529(1) 4 15 ?
O4WB Zn3 O4WB 180(6) 16 4 ?
O4WB Zn3 O4WB 180(6) 13 . ?
O4WB Zn3 O4WB 70.529(1) 13 3 ?
O4WB Zn3 O4WB 109.471(2) 2 . ?
O4WB Zn3 O4WB 70.529(1) 14 3 ?
O4WB Zn3 O4WB 109.5 4 . ?
O4WB Zn3 O4WB 109.471(1) 2 3 ?
O4WB Zn3 O4WB 70.5 15 . ?
O4WB Zn3 O4WB 70.529(1) 16 3 ?

_olex2_submission_special_instructions 'No special instructions were received'
