# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_bea389
_database_code_depnum_ccdc_archive 'CCDC 1402451'
_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_vrf_ABSMU01_,                   
;
PROBLEM: The ratio of given/expected absorption
coefficient lies outside the range 0.90 <> 1.10   

RESPONSE:   This alert occurs because of a severe
 disorder of solvent molecules.  The total
 number of solvent molecules was established
 by elemental analyses.
;
_vrf_PLAT051_,                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs 
from 1.0 by .      51.83 %     
RESPONSE:  This alert occurs because of a severe
 disorder of solvent molecules.  The total
 number of solvent molecules was established
 by elemental analyses.
;
_vrf_PLAT602_,                   
;
PROBLEM:  VERY LARGE Solvent Accessible VOID(S)
 in Structure        ! Info 
RESPONSE:  This alert occurs because of a severe
 disorder of solvent molecules.  The total
 number of solvent molecules was established
 by elemental analyses.
;
_vrf_PLAT043_,                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ 
RESPONSE: This alert occurs because of a severe
 disorder of solvent molecules.  The total
 number of solvent molecules was established
 by elemental analyses.
;
_vrf_PLAT201_,                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) 
RESPONSE: These are disordered O, S and C atoms of the DMSO
molecules, for which an anisotropic refinement was not 
permissable (O1S, O2S, O3S, S2S, S3S, C1S,
 C2S,C3S, C4S, C5S, C6S).
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12.40 H21.20 Cu3 La O23.70 S1.70'
_chemical_formula_weight         933.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P213
_space_group_name_Hall           'P 2ac 2ab 3'
_chemical_absolute_configuration 
;
The chemical absolute configuration arises from the creation
of a stereogenic center located at the Ln(III) ion
;

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

_cell_length_a                   17.5235(11)
_cell_length_b                   17.5235(11)
_cell_length_c                   17.5235(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5381.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    65693
_cell_measurement_theta_min      4.2560
_cell_measurement_theta_max      76.1490

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.3334
_exptl_crystal_size_mid          0.2451
_exptl_crystal_size_min          0.1885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1826

_exptl_absorpt_coefficient_mu    18.035
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_T_max  0.206
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            119625
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         76.87
_reflns_number_total             3796
_reflns_number_gt                3735
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1747P)²+8.4315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(5)
_refine_ls_number_reflns         3796
_refine_ls_number_parameters     148
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2223
_refine_ls_wR_factor_gt          0.2191
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.10547(2) 0.10547(2) 0.10547(2) 0.0408(2) Uani 1 3 d S . .
Cu Cu -0.08537(6) 0.35388(7) -0.00476(6) 0.0453(3) Uani 1 1 d . . .
C1 C 0.0206(4) 0.2454(5) 0.0003(5) 0.0475(15) Uani 1 1 d . . .
O1 O -0.0108(4) 0.2851(4) -0.0495(3) 0.0536(13) Uani 1 1 d . . .
O2 O 0.0560(4) 0.1846(3) -0.0116(3) 0.0541(13) Uani 1 1 d . . .
C2 C 0.0135(4) 0.2701(4) 0.0839(4) 0.0404(13) Uani 1 1 d . . .
O3 O -0.0387(3) 0.3282(3) 0.0916(3) 0.0422(10) Uani 1 1 d . . .
O4 O -0.0033(3) 0.2057(3) 0.1285(3) 0.0430(10) Uani 1 1 d . . .
C3 C 0.0935(4) 0.2949(4) 0.1114(4) 0.0432(14) Uani 1 1 d . . .
O5 O 0.1023(3) 0.3652(3) 0.1295(3) 0.0480(11) Uani 1 1 d . . .
O6 O 0.1445(3) 0.2458(3) 0.1139(3) 0.0487(11) Uani 1 1 d . . .
O1W O 0.0261(4) 0.0261(4) 0.0261(4) 0.088(4) Uani 1 3 d S . .
S1S S 0.0189(13) 0.5388(8) -0.0202(18) 0.098(6) Uani 0.33 1 d PD . .
O1S O -0.0228(4) 0.4772(4) 0.0228(4) 0.063(3) Uiso 1 3 d SD . .
C1S C 0.1027(15) 0.497(2) -0.058(2) 0.105(13) Uiso 0.33 1 d PD . .
C2S C 0.060(3) 0.601(3) 0.048(3) 0.14(2) Uiso 0.33 1 d PD . .
S2S S -0.1836(4) 0.2065(5) 0.0249(4) 0.0541(15) Uiso 0.27 1 d PD . .
O2S O -0.1303(11) 0.1561(13) 0.0656(13) 0.054(5) Uiso 0.27 1 d PD . .
C3S C -0.2782(9) 0.182(2) 0.0511(18) 0.058(9) Uiso 0.27 1 d PD . .
C4S C -0.188(2) 0.177(3) -0.0722(9) 0.089(13) Uiso 0.27 1 d PD . .
S3S S -0.1965(5) 0.2295(6) 0.0766(6) 0.0574(19) Uiso 0.23 1 d PD . .
C5S C -0.2895(11) 0.193(2) 0.065(3) 0.057(10) Uiso 0.23 1 d PD . .
C6S C -0.210(2) 0.289(2) 0.1567(18) 0.078(12) Uiso 0.23 1 d PD . .
O3S O -0.1447(12) 0.1656(13) 0.1004(16) 0.052(5) Uiso 0.23 1 d PD . .


_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
La O1W 2.409(13) . ?
La O6 2.556(5) 9 ?
La O6 2.556(5) . ?
La O6 2.556(5) 5 ?
La O4 2.623(5) 9 ?
La O4 2.623(5) 5 ?
La O4 2.623(5) . ?
La O2 2.623(6) 9 ?
La O2 2.623(6) . ?
La O2 2.623(6) 5 ?
Cu O3 1.929(5) . ?
Cu O5 1.938(5) 11_455 ?
Cu O1 1.944(6) . ?
Cu O3 1.946(5) 11_455 ?
Cu O1S 2.471(8) . ?
C1 O1 1.245(10) . ?
C1 O2 1.249(10) . ?
C1 C2 1.532(10) . ?
C2 O3 1.376(8) . ?
C2 O4 1.404(8) . ?
C2 C3 1.544(9) . ?
O3 Cu 1.946(5) 8 ?
C3 O6 1.241(9) . ?
C3 O5 1.281(9) . ?
O5 Cu 1.938(5) 8 ?
S1S O1S 1.506(13) . ?
S1S C2S 1.768(10) . ?
S1S C1S 1.770(10) . ?
S2S O2S 1.47(2) . ?
S2S C3S 1.772(10) . ?
S2S C4S 1.779(10) . ?
S3S O3S 1.50(2) . ?
S3S C5S 1.759(10) . ?
S3S C6S 1.771(10) . ?

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
O1W La O6 138.01(13) . 9 ?
O1W La O6 138.01(13) . . ?
O6 La O6 70.8(2) 9 . ?
O1W La O6 138.01(13) . 5 ?
O6 La O6 70.8(2) 9 5 ?
O6 La O6 70.8(2) . 5 ?
O1W La O4 93.19(11) . 9 ?
O6 La O4 62.73(16) 9 9 ?
O6 La O4 73.44(16) . 9 ?
O6 La O4 128.25(17) 5 9 ?
O1W La O4 93.19(11) . 5 ?
O6 La O4 73.44(16) 9 5 ?
O6 La O4 128.25(17) . 5 ?
O6 La O4 62.73(16) 5 5 ?
O4 La O4 119.69(2) 9 5 ?
O1W La O4 93.19(11) . . ?
O6 La O4 128.25(17) 9 . ?
O6 La O4 62.73(16) . . ?
O6 La O4 73.44(16) 5 . ?
O4 La O4 119.69(2) 9 . ?
O4 La O4 119.69(2) 5 . ?
O1W La O2 70.30(14) . 9 ?
O6 La O2 68.00(19) 9 9 ?
O6 La O2 129.02(17) . 9 ?
O6 La O2 119.78(19) 5 9 ?
O4 La O2 61.71(16) 9 9 ?
O4 La O2 64.65(18) 5 9 ?
O4 La O2 163.41(19) . 9 ?
O1W La O2 70.30(14) . . ?
O6 La O2 119.78(19) 9 . ?
O6 La O2 68.00(19) . . ?
O6 La O2 129.02(17) 5 . ?
O4 La O2 64.65(18) 9 . ?
O4 La O2 163.41(19) 5 . ?
O4 La O2 61.71(16) . . ?
O2 La O2 109.24(14) 9 . ?
O1W La O2 70.30(14) . 5 ?
O6 La O2 129.02(17) 9 5 ?
O6 La O2 119.78(19) . 5 ?
O6 La O2 68.00(19) 5 5 ?
O4 La O2 163.41(19) 9 5 ?
O4 La O2 61.71(16) 5 5 ?
O4 La O2 64.65(18) . 5 ?
O2 La O2 109.24(14) 9 5 ?
O2 La O2 109.24(14) . 5 ?
O3 Cu O5 175.0(2) . 11_455 ?
O3 Cu O1 85.6(2) . . ?
O5 Cu O1 92.2(2) 11_455 . ?
O3 Cu O3 95.9(3) . 11_455 ?
O5 Cu O3 85.6(2) 11_455 11_455 ?
O1 Cu O3 170.4(3) . 11_455 ?
O3 Cu O1S 81.1(2) . . ?
O5 Cu O1S 103.9(2) 11_455 . ?
O1 Cu O1S 108.8(2) . . ?
O3 Cu O1S 80.8(2) 11_455 . ?
O1 C1 O2 125.3(8) . . ?
O1 C1 C2 118.5(7) . . ?
O2 C1 C2 116.1(7) . . ?
C1 O1 Cu 111.1(5) . . ?
C1 O2 La 118.9(5) . . ?
O3 C2 O4 113.7(6) . . ?
O3 C2 C1 110.8(6) . . ?
O4 C2 C1 108.8(6) . . ?
O3 C2 C3 111.4(6) . . ?
O4 C2 C3 104.1(6) . . ?
C1 C2 C3 107.7(6) . . ?
C2 O3 Cu 111.7(4) . . ?
C2 O3 Cu 111.3(4) . 8 ?
Cu O3 Cu 114.5(3) . 8 ?
C2 O4 La 107.4(4) . . ?
O6 C3 O5 124.9(7) . . ?
O6 C3 C2 118.0(7) . . ?
O5 C3 C2 117.2(6) . . ?
C3 O5 Cu 111.2(4) . 8 ?
C3 O6 La 118.2(5) . . ?
O1S S1S C2S 107.6(14) . . ?
O1S S1S C1S 106.8(12) . . ?
C2S S1S C1S 99.6(11) . . ?
S1S O1S Cu 138.1(14) . . ?
O2S S2S C3S 108.9(12) . . ?
O2S S2S C4S 108.4(13) . . ?
C3S S2S C4S 98.0(10) . . ?
O3S S3S C5S 108.9(13) . . ?
O3S S3S C6S 107.7(13) . . ?
C5S S3S C6S 100.3(11) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        76.87
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.867
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.246
####################################################################### 
# 
# 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_cecu3l3
_database_code_depnum_ccdc_archive 'CCDC 1402452'
_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_vrf_CHEMW03_ALERT_2_A,          
;
PROBLEM:  The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE:  This alert occurs because of a severe
 disorder of solvent molecules.  The total
 number of solvent molecules was established
 by elemental analyses.
;
_vrf_PLAT029_ALERT_3_B,          
;
PROBLEM: _diffrn_measured_fraction_theta_full Low 0.942 Note  
RESPONSE:  The high angle diffraction data were not
very good since the structure is highly disordered. 
;
_vrf_PLAT220_ALERT_2_B,          
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range 6.6 Ratio 
RESPONSE:  This alert is generated because there is a large amount of 
disorder in the structure.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H19 Ce Cu3 O22 S2'
_chemical_formula_weight         922.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P213
_chemical_absolute_configuration 
;
The chemical absolute configuration arises from the creation
of a stereogenic center located at the Ln(III) ion
;

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

_cell_length_a                   17.6180(2)
_cell_length_b                   17.6180(2)
_cell_length_c                   17.6180(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5468.52(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.5182
_exptl_crystal_size_mid          0.2049
_exptl_crystal_size_min          0.1194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29436
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         31.99
_reflns_number_total             5929
_reflns_number_gt                2967
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         5929
_refine_ls_number_parameters     121
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4870(3) 0.2592(3) 0.4969(3) 0.0623(13) Uani 1 1 d . . .
C2 C 0.4904(3) 0.2341(3) 0.4132(3) 0.0563(12) Uani 1 1 d . . .
C3 C 0.4109(3) 0.2084(3) 0.3864(3) 0.0577(12) Uani 1 1 d . . .
C1S C 0.453(2) -0.1049(8) 0.489(2) 0.22(2) Uiso 0.33 1 d PD . .
C2S C 0.3773(10) 0.0276(19) 0.493(3) 0.37(4) Uani 0.33 1 d PD . .
O6 O 0.40319(18) 0.1415(2) 0.3672(2) 0.0727(10) Uani 1 1 d . . .
O3 O 0.54404(16) 0.17705(17) 0.40356(18) 0.0571(8) Uani 1 1 d . . .
O1W O 0.4789(3) 0.4789(3) 0.4789(3) 0.132(3) Uani 1 3 d S . .
O5 O 0.36056(18) 0.25713(19) 0.3874(2) 0.0661(9) Uani 1 1 d . . .
O4 O 0.50782(19) 0.29930(17) 0.37120(18) 0.0626(9) Uani 1 1 d . . .
O2 O 0.4506(2) 0.3190(2) 0.5094(2) 0.0804(11) Uani 1 1 d . . .
O1 O 0.5183(2) 0.2185(2) 0.5457(2) 0.0770(11) Uani 1 1 d . . .
O1S O 0.5242(2) 0.0242(2) 0.4758(2) 0.0836(19) Uani 1 3 d SD . .
S1 S 0.4671(10) -0.0100 0.5194(10) 0.194(7) Uani 0.33 1 d PD . .
Cu1 Cu 0.49998(3) 0.09204(4) 0.34945(4) 0.0645(2) Uani 1 1 d . . .
Ce1 Ce 0.397264(16) 0.397264(16) 0.397264(16) 0.05609(14) Uani 1 3 d S . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.247(6) . ?
C1 O2 1.253(6) . ?
C1 C2 1.541(7) . ?
C2 O3 1.390(5) . ?
C2 O4 1.401(5) . ?
C2 C3 1.545(7) . ?
C3 O6 1.233(5) . ?
C3 O5 1.235(6) . ?
C1S S1 1.770(10) . ?
C2S S1 1.776(10) . ?
O6 Cu1 1.941(3) . ?
O3 Cu1 1.938(3) . ?
O3 Cu1 1.955(3) 11_556 ?
O1W Ce1 2.492(8) . ?
O5 Ce1 2.558(3) . ?
O4 Ce1 2.643(3) . ?
O2 Ce1 2.586(4) . ?
O1 Cu1 1.942(4) 11_556 ?
O1S S1 1.400(8) . ?
Cu1 O1 1.942(4) 8_645 ?
Cu1 O3 1.955(3) 8_645 ?
Ce1 O5 2.558(3) 5 ?
Ce1 O5 2.558(3) 9 ?
Ce1 O2 2.586(4) 5 ?
Ce1 O2 2.586(4) 9 ?
Ce1 O4 2.643(3) 5 ?
Ce1 O4 2.643(3) 9 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 126.1(5) . . ?
O1 C1 C2 118.5(4) . . ?
O2 C1 C2 115.4(5) . . ?
O3 C2 O4 112.3(4) . . ?
O3 C2 C1 110.5(4) . . ?
O4 C2 C1 106.2(4) . . ?
O3 C2 C3 111.6(4) . . ?
O4 C2 C3 106.1(4) . . ?
C1 C2 C3 110.0(4) . . ?
O6 C3 O5 126.0(5) . . ?
O6 C3 C2 117.6(4) . . ?
O5 C3 C2 116.3(4) . . ?
C3 O6 Cu1 112.1(3) . . ?
C2 O3 Cu1 110.3(3) . . ?
C2 O3 Cu1 111.1(3) . 11_556 ?
Cu1 O3 Cu1 114.61(16) . 11_556 ?
C3 O5 Ce1 119.3(3) . . ?
C2 O4 Ce1 106.4(2) . . ?
C1 O2 Ce1 120.1(3) . . ?
C1 O1 Cu1 111.4(3) . 11_556 ?
O1S S1 C1S 109.9(12) . . ?
O1S S1 C2S 109.6(10) . . ?
C1S S1 C2S 98.7(11) . . ?
O3 Cu1 O6 85.72(14) . . ?
O3 Cu1 O1 170.66(17) . 8_645 ?
O6 Cu1 O1 92.08(15) . 8_645 ?
O3 Cu1 O3 95.95(17) . 8_645 ?
O6 Cu1 O3 175.41(15) . 8_645 ?
O1 Cu1 O3 85.59(14) 8_645 8_645 ?
O1W Ce1 O5 137.95(8) . 5 ?
O1W Ce1 O5 137.95(8) . . ?
O5 Ce1 O5 70.91(12) 5 . ?
O1W Ce1 O5 137.95(8) . 9 ?
O5 Ce1 O5 70.91(12) 5 9 ?
O5 Ce1 O5 70.91(12) . 9 ?
O1W Ce1 O2 69.95(9) . . ?
O5 Ce1 O2 128.85(11) 5 . ?
O5 Ce1 O2 68.23(11) . . ?
O5 Ce1 O2 120.48(12) 9 . ?
O1W Ce1 O2 69.95(9) . 5 ?
O5 Ce1 O2 68.23(11) 5 5 ?
O5 Ce1 O2 120.48(12) . 5 ?
O5 Ce1 O2 128.85(11) 9 5 ?
O2 Ce1 O2 108.89(9) . 5 ?
O1W Ce1 O2 69.95(9) . 9 ?
O5 Ce1 O2 120.48(12) 5 9 ?
O5 Ce1 O2 128.85(11) . 9 ?
O5 Ce1 O2 68.23(11) 9 9 ?
O2 Ce1 O2 108.89(9) . 9 ?
O2 Ce1 O2 108.89(9) 5 9 ?
O1W Ce1 O4 92.97(7) . 5 ?
O5 Ce1 O4 62.88(10) 5 5 ?
O5 Ce1 O4 128.53(11) . 5 ?
O5 Ce1 O4 73.59(11) 9 5 ?
O2 Ce1 O4 162.78(12) . 5 ?
O2 Ce1 O4 61.10(11) 5 5 ?
O2 Ce1 O4 65.26(11) 9 5 ?
O1W Ce1 O4 92.97(7) . 9 ?
O5 Ce1 O4 128.53(11) 5 9 ?
O5 Ce1 O4 73.59(11) . 9 ?
O5 Ce1 O4 62.88(10) 9 9 ?
O2 Ce1 O4 65.26(11) . 9 ?
O2 Ce1 O4 162.78(12) 5 9 ?
O2 Ce1 O4 61.10(11) 9 9 ?
O4 Ce1 O4 119.734(13) 5 9 ?
O1W Ce1 O4 92.97(7) . . ?
O5 Ce1 O4 73.59(11) 5 . ?
O5 Ce1 O4 62.88(10) . . ?
O5 Ce1 O4 128.53(11) 9 . ?
O2 Ce1 O4 61.10(11) . . ?
O2 Ce1 O4 65.26(11) 5 . ?
O2 Ce1 O4 162.78(12) 9 . ?
O4 Ce1 O4 119.734(13) 5 . ?
O4 Ce1 O4 119.734(13) 9 . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        31.99
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.079
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.004 -0.007 0.321 3490 195 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_ull2043
_database_code_depnum_ccdc_archive 'CCDC 1402453'
_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_vrf_CHEMW03_ALERT_2_A,          
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE:  This alert occurs because of a severe
 disorder of solvent molecules.  The total
 number of solvent molecules was established
 by elemental analyses.
;
_vrf_PLAT029_ALERT_3_A,          
;
PROBLEM: _diffrn_measured_fraction_theta_full Low 0.744 Note  
RESPONSE:  The high angle diffraction data were not
very good since the structure is highly disordered. 
;
_vrf_PLAT242_ALERT_2_B,          
;
PROBLEM: Ueq as Compared to Neighbors for .....        O1S Check 
RESPONSE:  This alert is generated because there is a large amount of 
disorder in the structure, in special in the DMSO molecules, to which
this atom is part.  
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H28 Cu3 O25.50 Pr S2.50'
_chemical_formula_weight         1016.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 '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'
Pr Pr -0.2180 2.8214 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P213
_chemical_absolute_configuration 
;
The chemical absolute configuration arises from the creation
of a stereogenic center located at the Ln(III) ion
;

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

_cell_length_a                   17.580(2)
_cell_length_b                   17.580(2)
_cell_length_c                   17.580(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5433.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            blue
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_type   sphere
_exptl_crystal_size_rad          1.0000
_exptl_absorpt_correction_T_min  0.0581
_exptl_absorpt_correction_T_max  0.0832
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4671
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1327
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.18
_diffrn_reflns_theta_max         28.61
_reflns_number_total             2754
_reflns_number_gt                1540
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_number_reflns         2754
_refine_ls_number_parameters     116
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_ref         0.2420
_refine_ls_wR_factor_gt          0.2092
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.50127(9) 0.40556(11) 0.84804(10) 0.0778(6) Uani 1 1 d . . .
Pr1 Pr 0.39864(5) 0.10136(5) 0.89864(5) 0.0701(5) Uani 1 3 d S . .
C2 C 0.4923(8) 0.2637(8) 0.9090(10) 0.080(4) Uani 1 1 d . . .
C3 C 0.4136(8) 0.2898(8) 0.8853(8) 0.075(4) Uani 1 1 d . . .
C1 C 0.4871(8) 0.2423(11) 1.0004(10) 0.082(4) Uani 1 1 d . . .
O3 O 0.5461(4) 0.3222(5) 0.9021(5) 0.067(2) Uani 1 1 d . . .
O4 O 0.5090(5) 0.1987(5) 0.8731(5) 0.077(3) Uani 1 1 d . . .
O2 O 0.4531(7) 0.1765(6) 1.0121(6) 0.101(3) Uani 1 1 d . . .
O5 O 0.3608(5) 0.2402(5) 0.8890(5) 0.075(2) Uani 1 1 d . . .
O6 O 0.4019(5) 0.3560(5) 0.8676(6) 0.082(3) Uani 1 1 d . . .
O1 O 0.5191(7) 0.2811(6) 1.0463(6) 0.086(3) Uani 1 1 d . . .
O1W O 0.4793(9) 0.0207(9) 0.9793(9) 0.145(9) Uani 1 3 d S . .
S1 S 0.4710(10) 0.4800 1.0285(11) 0.219(19) Uani 0.33 1 d PD . .
O1S O 0.5295(5) 0.4705(5) 0.9705(5) 0.096(5) Uani 1 3 d SD . .
C1S C 0.401(3) 0.545(4) 0.997(3) 0.37(11) Uiso 0.33 1 d PD . .
C2S C 0.511(2) 0.535(3) 1.1039(19) 0.107(16) Uiso 0.33 1 d PD . .


_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
Cu1 O3 1.916(9) . ?
Cu1 O3 1.952(9) 11_665 ?
Cu1 O1 1.958(10) 11_665 ?
Cu1 O6 1.983(9) . ?
Pr1 O1W 2.46(3) . ?
Pr1 O5 2.536(9) 6_565 ?
Pr1 O5 2.536(9) . ?
Pr1 O5 2.536(9) 12_456 ?
Pr1 O2 2.576(11) 6_565 ?
Pr1 O2 2.576(11) . ?
Pr1 O2 2.576(11) 12_456 ?
Pr1 O4 2.625(10) 12_456 ?
Pr1 O4 2.625(10) . ?
Pr1 O4 2.625(9) 6_565 ?
C2 O4 1.338(16) . ?
C2 O3 1.403(15) . ?
C2 C3 1.52(2) . ?
C2 C1 1.65(2) . ?
C3 O6 1.221(15) . ?
C3 O5 1.275(15) . ?
C1 O1 1.197(18) . ?
C1 O2 1.319(19) . ?
O3 Cu1 1.952(9) 8_646 ?
O1 Cu1 1.958(10) 8_646 ?
S1 O1S 1.459(14) . ?
S1 C1S 1.76(2) . ?
S1 C2S 1.784(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O3 95.2(5) . 11_665 ?
O3 Cu1 O1 172.1(4) . 11_665 ?
O3 Cu1 O1 86.4(4) 11_665 11_665 ?
O3 Cu1 O6 86.6(4) . . ?
O3 Cu1 O6 176.5(4) 11_665 . ?
O1 Cu1 O6 91.4(4) 11_665 . ?
O1W Pr1 O5 138.2(2) . 6_565 ?
O1W Pr1 O5 138.2(2) . . ?
O5 Pr1 O5 70.4(3) 6_565 . ?
O1W Pr1 O5 138.2(2) . 12_456 ?
O5 Pr1 O5 70.4(3) 6_565 12_456 ?
O5 Pr1 O5 70.4(3) . 12_456 ?
O1W Pr1 O2 68.6(3) . 6_565 ?
O5 Pr1 O2 69.9(3) 6_565 6_565 ?
O5 Pr1 O2 129.5(3) . 6_565 ?
O5 Pr1 O2 121.8(3) 12_456 6_565 ?
O1W Pr1 O2 68.6(3) . . ?
O5 Pr1 O2 121.8(3) 6_565 . ?
O5 Pr1 O2 69.9(3) . . ?
O5 Pr1 O2 129.5(3) 12_456 . ?
O2 Pr1 O2 107.4(3) 6_565 . ?
O1W Pr1 O2 68.6(3) . 12_456 ?
O5 Pr1 O2 129.5(3) 6_565 12_456 ?
O5 Pr1 O2 121.8(3) . 12_456 ?
O5 Pr1 O2 69.9(3) 12_456 12_456 ?
O2 Pr1 O2 107.4(3) 6_565 12_456 ?
O2 Pr1 O2 107.4(3) . 12_456 ?
O1W Pr1 O4 92.77(19) . 12_456 ?
O5 Pr1 O4 73.4(3) 6_565 12_456 ?
O5 Pr1 O4 128.5(3) . 12_456 ?
O5 Pr1 O4 63.6(3) 12_456 12_456 ?
O2 Pr1 O4 65.3(3) 6_565 12_456 ?
O2 Pr1 O4 161.2(3) . 12_456 ?
O2 Pr1 O4 61.6(3) 12_456 12_456 ?
O1W Pr1 O4 92.77(19) . . ?
O5 Pr1 O4 128.5(3) 6_565 . ?
O5 Pr1 O4 63.6(3) . . ?
O5 Pr1 O4 73.4(3) 12_456 . ?
O2 Pr1 O4 161.2(3) 6_565 . ?
O2 Pr1 O4 61.6(3) . . ?
O2 Pr1 O4 65.3(3) 12_456 . ?
O4 Pr1 O4 119.77(3) 12_456 . ?
O1W Pr1 O4 92.77(19) . 6_565 ?
O5 Pr1 O4 63.6(3) 6_565 6_565 ?
O5 Pr1 O4 73.4(3) . 6_565 ?
O5 Pr1 O4 128.5(3) 12_456 6_565 ?
O2 Pr1 O4 61.6(3) 6_565 6_565 ?
O2 Pr1 O4 65.3(3) . 6_565 ?
O2 Pr1 O4 161.2(3) 12_456 6_565 ?
O4 Pr1 O4 119.77(3) 12_456 6_565 ?
O4 Pr1 O4 119.77(3) . 6_565 ?
O4 C2 O3 116.0(12) . . ?
O4 C2 C3 109.3(12) . . ?
O3 C2 C3 111.7(12) . . ?
O4 C2 C1 106.0(12) . . ?
O3 C2 C1 106.7(11) . . ?
C3 C2 C1 106.6(12) . . ?
O6 C3 O5 122.8(13) . . ?
O6 C3 C2 120.8(12) . . ?
O5 C3 C2 116.3(12) . . ?
O1 C1 O2 127.4(15) . . ?
O1 C1 C2 120.0(13) . . ?
O2 C1 C2 112.1(13) . . ?
C2 O3 Cu1 109.0(8) . . ?
C2 O3 Cu1 113.0(8) . 8_646 ?
Cu1 O3 Cu1 115.7(4) . 8_646 ?
C2 O4 Pr1 108.3(8) . . ?
C1 O2 Pr1 119.8(9) . . ?
C3 O5 Pr1 118.1(9) . . ?
C3 O6 Cu1 108.3(9) . . ?
C1 O1 Cu1 111.9(10) . 8_646 ?
O1S S1 C1S 110.3(17) . . ?
O1S S1 C2S 107.5(13) . . ?
C1S S1 C2S 99.5(13) . . ?

_diffrn_measured_fraction_theta_max 0.744
_diffrn_reflns_theta_full        28.61
_diffrn_measured_fraction_theta_full 0.744
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.131
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.024 0.004 0.631 3491 51 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_ull2163
_database_code_depnum_ccdc_archive 'CCDC 1402454'
_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_vrf_CHEMW03_ALERT_2_A,          
;
PROBLEM:  The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE:  This alert occurs because of a severe
 disorder of solvent molecules.  The total
 number of solvent molecules was established
 by elemental analyses.
;
_vrf_PLAT029_ALERT_3_B,          
;
PROBLEM: _diffrn_measured_fraction_theta_full Low  0.959 Note  
RESPONSE:  The high angle diffraction data were not
very good since the structure is highly disordered. 
;
_vrf_PLAT051_ALERT_1_B,          
;
PROBLEM:Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       5.25 %     
RESPONSE:Same explanation than vrf_CHEMW03
;
_vrf_PLAT201_ALERT_2_B,          
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) 
RESPONSE: These are disordered O, S and C atoms of the DMSO
molecules, for which an anisotropic refinement was not 
permissable and a coordination water molecule (O1S, C1S,
 C2S,O1W).
;

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15.80 H37.40 Cu3 Nd O28.40 S3.40'
_chemical_formula_weight         1125.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P 21 3'
_chemical_absolute_configuration 
;
The chemical absolute configuration arises from the creation
of a stereogenic center located at the Ln(III) ion
;

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

_cell_length_a                   17.5154(4)
_cell_length_b                   17.5154(4)
_cell_length_c                   17.5154(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5373.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7231
_cell_measurement_theta_min      3.2831
_cell_measurement_theta_max      32.9606


_exptl_crystal_description       hexagonal
_exptl_crystal_colour            blue
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2243
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28229
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         33.04
_reflns_number_total             6316
_reflns_number_gt                3355
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(3)
_refine_ls_number_reflns         6316
_refine_ls_number_parameters     109
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1668
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7418(4) 0.9971(4) 0.0145(4) 0.0665(18) Uani 1 1 d . . .
C2 C 0.7653(3) 0.9128(4) 0.0089(3) 0.0497(14) Uani 1 1 d . . .
C3 C 0.7909(4) 0.8859(3) 0.0903(4) 0.0543(14) Uani 1 1 d . . .
C1S C 0.9848(18) 1.037(2) 0.1077(12) 0.151(14) Uiso 0.33 1 d PD . .
C2S C 0.960(5) 1.1241(12) -0.016(3) 0.28(3) Uiso 0.33 1 d PD . .
O6 O 0.8593(3) 0.8672(3) 0.0979(2) 0.0657(11) Uani 1 1 d . . .
O5 O 0.7410(2) 0.8869(3) 0.1403(2) 0.0586(10) Uani 1 1 d . . .
O3 O 0.8218(2) 0.9029(2) -0.0448(2) 0.0508(9) Uani 1 1 d . . .
O4 O 0.6993(2) 0.8707(2) -0.0076(3) 0.0581(11) Uani 1 1 d . . .
O2 O 0.6802(3) 1.0083(3) 0.0496(3) 0.0709(13) Uani 1 1 d . . .
O1 O 0.7801(3) 1.0463(3) -0.0182(3) 0.0757(14) Uani 1 1 d . . .
O1W O 0.5213(4) 0.9787(4) 0.0213(4) 0.120(4) Uiso 1 3 d S . .
O1S O 0.9734(3) 0.9734(3) -0.0266(3) 0.079(2) Uiso 1 3 d SD . .
S1 S 1.0345(5) 1.0000 0.0276(6) 0.098(2) Uiso 0.33 1 d PD . .
Nd Nd 0.60324(2) 0.89676(2) 0.10324(2) 0.05315(17) Uani 1 3 d S . .
Cu1 Cu 0.90772(5) 0.84875(5) 0.00006(4) 0.0597(2) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.233(8) . ?
C1 O2 1.256(7) . ?
C1 C2 1.537(9) . ?
C2 O3 1.377(7) . ?
C2 O4 1.401(7) . ?
C2 C3 1.567(8) . ?
C3 O5 1.238(8) . ?
C3 O6 1.248(7) . ?
C1S S1 1.773(10) . ?
C2S S1 2.65(3) . ?
O6 Cu1 1.940(4) . ?
O5 Nd 2.505(4) . ?
O3 Cu1 1.944(4) . ?
O3 Cu1 1.952(4) 9_564 ?
O4 Nd 2.609(4) . ?
O2 Nd 2.554(5) . ?
O1 Cu1 1.946(5) 9_564 ?
O1W Nd 2.486(13) . ?
O1S S1 1.506(10) . ?
Nd O5 2.505(4) 6_566 ?
Nd O5 2.505(4) 12_664 ?
Nd O2 2.554(5) 6_566 ?
Nd O2 2.554(5) 12_664 ?
Nd O4 2.609(4) 12_664 ?
Nd O4 2.609(4) 6_566 ?
Cu1 O1 1.946(5) 5_654 ?
Cu1 O3 1.952(4) 5_654 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 125.8(7) . . ?
O1 C1 C2 119.7(5) . . ?
O2 C1 C2 114.3(6) . . ?
O3 C2 O4 112.7(5) . . ?
O3 C2 C1 110.9(5) . . ?
O4 C2 C1 107.3(5) . . ?
O3 C2 C3 112.2(5) . . ?
O4 C2 C3 105.4(5) . . ?
C1 C2 C3 107.9(5) . . ?
O5 C3 O6 127.3(6) . . ?
O5 C3 C2 115.9(5) . . ?
O6 C3 C2 116.8(5) . . ?
C3 O6 Cu1 111.6(4) . . ?
C3 O5 Nd 119.8(4) . . ?
C2 O3 Cu1 110.0(3) . . ?
C2 O3 Cu1 110.8(3) . 9_564 ?
Cu1 O3 Cu1 114.2(2) . 9_564 ?
C2 O4 Nd 106.6(3) . . ?
C1 O2 Nd 120.9(4) . . ?
C1 O1 Cu1 110.8(4) . 9_564 ?
O1S S1 C1S 105.2(10) . . ?
O1S S1 C2S 73.8(11) . . ?
C1S S1 C2S 71.8(10) . . ?
O1W Nd O5 138.21(10) . . ?
O1W Nd O5 138.21(10) . 6_566 ?
O5 Nd O5 70.50(16) . 6_566 ?
O1W Nd O5 138.21(10) . 12_664 ?
O5 Nd O5 70.50(16) . 12_664 ?
O5 Nd O5 70.50(16) 6_566 12_664 ?
O1W Nd O2 69.54(12) . . ?
O5 Nd O2 68.87(16) . . ?
O5 Nd O2 128.74(14) 6_566 . ?
O5 Nd O2 121.12(16) 12_664 . ?
O1W Nd O2 69.54(12) . 6_566 ?
O5 Nd O2 121.12(16) . 6_566 ?
O5 Nd O2 68.87(16) 6_566 6_566 ?
O5 Nd O2 128.74(14) 12_664 6_566 ?
O2 Nd O2 108.46(13) . 6_566 ?
O1W Nd O2 69.54(12) . 12_664 ?
O5 Nd O2 128.73(14) . 12_664 ?
O5 Nd O2 121.12(16) 6_566 12_664 ?
O5 Nd O2 68.87(16) 12_664 12_664 ?
O2 Nd O2 108.46(13) . 12_664 ?
O2 Nd O2 108.46(13) 6_566 12_664 ?
O1W Nd O4 92.49(10) . 12_664 ?
O5 Nd O4 73.47(14) . 12_664 ?
O5 Nd O4 128.85(14) 6_566 12_664 ?
O5 Nd O4 63.89(13) 12_664 12_664 ?
O2 Nd O4 64.87(14) . 12_664 ?
O2 Nd O4 161.93(16) 6_566 12_664 ?
O2 Nd O4 61.29(14) 12_664 12_664 ?
O1W Nd O4 92.49(10) . . ?
O5 Nd O4 63.89(13) . . ?
O5 Nd O4 73.47(14) 6_566 . ?
O5 Nd O4 128.85(14) 12_664 . ?
O2 Nd O4 61.29(14) . . ?
O2 Nd O4 64.87(15) 6_566 . ?
O2 Nd O4 161.93(16) 12_664 . ?
O4 Nd O4 119.812(15) 12_664 . ?
O1W Nd O4 92.49(10) . 6_566 ?
O5 Nd O4 128.85(14) . 6_566 ?
O5 Nd O4 63.89(13) 6_566 6_566 ?
O5 Nd O4 73.47(14) 12_664 6_566 ?
O2 Nd O4 161.93(16) . 6_566 ?
O2 Nd O4 61.29(14) 6_566 6_566 ?
O2 Nd O4 64.87(15) 12_664 6_566 ?
O4 Nd O4 119.812(15) 12_664 6_566 ?
O4 Nd O4 119.812(15) . 6_566 ?
O6 Cu1 O3 86.40(18) . . ?
O6 Cu1 O1 91.6(2) . 5_654 ?
O3 Cu1 O1 170.3(2) . 5_654 ?
O6 Cu1 O3 175.6(2) . 5_654 ?
O3 Cu1 O3 95.4(2) . 5_654 ?
O1 Cu1 O3 85.94(18) 5_654 5_654 ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        33.04
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         2.021
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.113
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.002 -0.005 0.320 3444 29 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_bea093g_abs
_database_code_depnum_ccdc_archive 'CCDC 1402455'
_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_vrf_RFACR01_ALERT_3_B_,         
;
PROBLEM: The value of the weighted R factor is > 0.35
            Weighted R factor given   0.371

RESPONSE:  We made several attempts to obtain better 
quality data set for this compound however, due to 
solvent disorder and the bad quality of the crystals 
the weighted R factor value could not be lowered. 
Anyway, there is no doubt about the 
metal-ligand network structure.
;
_vrf_PLAT084_ALERT_3_B_,         
;
PROBLEM: T High wR2 Value (i.e. > 0.25)   0.39 Report

RESPONSE:  Same explanation as RFACR01_ALERT_3_B
;
_vrf_PLAT220_ALERT_2_B_,         
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        6.7 Ratio 
         Large Non-Solvent  O     Ueq(max)/Ueq(min) Range        6.6 Ratio 
RESPONSE:  Severely disordered structure.
;
_vrf_PLAT242_ALERT_2_B_,         
;
PROBLEM:  Low       Ueq as Compared to Neighbors for .....         S1 Check 
 	  Low       Ueq as Compared to Neighbors for .....         S2 Check
RESPONSE:  Same explanation as RFACR01_ALERT_3_B
;
_vrf_PLAT430_ALERT_2_B_,         
;
PROBLEM:  
 Short Inter D...A Contact  O1C    ..  O4W     ..       2.84 Ang.  
 Short Inter D...A Contact  O2C    ..  O4E     ..       2.70 Ang.  
 Short Inter D...A Contact  O2F    ..  O4B     ..       2.69 Ang.  
 Short Inter D...A Contact  O4A    ..  O5F     ..       2.62 Ang.  
 Short Inter D...A Contact  O4C    ..  O4F     ..       2.61 Ang.  
 Short Inter D...A Contact  O4D    ..  O5C     ..       2.62 Ang.  

RESPONSE:  O4A,O4B,O4C,O4D,O4E, are central ligand oxygens of
 hydroxyl groups.  Attempts to situate the hydrogen atoms of 
these hydroxyl groups were unfruitful. Also we couldnt 
find the water hydrogens for O4W. 
These missing hydrogen atoms form hydrogen bonding 
with respectively, O5F,O2F,O4F,O5C,O2C,O1C and their 
absence made checkcif to give this alert.
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 Cu6 Eu2 O42 S2'
_chemical_formula_weight         1711.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/ c'

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

_cell_length_a                   20.2355(9)
_cell_length_b                   27.1206(9)
_cell_length_c                   23.3255(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.709(4)
_cell_angle_gamma                90.00
_cell_volume                     12051.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       laminar
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.1108
_exptl_crystal_size_mid          0.0809
_exptl_crystal_size_min          0.0403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6608
_exptl_absorpt_coefficient_mu    18.423
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54185
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41844
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.83
_diffrn_reflns_theta_max         73.02
_reflns_number_total             11883
_reflns_number_gt                7508
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.3000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000045(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11883
_refine_ls_number_parameters     667
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.1454
_refine_ls_wR_factor_ref         0.3867
_refine_ls_wR_factor_gt          0.3517
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.5586(5) 0.1780(3) 1.1700(4) 0.0381(18) Uani 1 1 d . . .
C1B C 0.3810(6) 0.1212(4) 0.8846(4) 0.045(2) Uani 1 1 d . . .
C1C C 0.4834(6) 0.3534(4) 0.9616(5) 0.045(2) Uani 1 1 d . . .
C1D C 0.3117(5) 0.0688(4) 0.6609(5) 0.046(2) Uani 1 1 d . . .
C1E C 0.1231(5) 0.1281(3) 0.3809(4) 0.0394(19) Uani 1 1 d . . .
C1F C 0.2268(5) -0.1024(3) 0.4511(4) 0.0360(17) Uani 1 1 d . . .
C1S1 C 0.6243(11) 0.2381(8) 0.9340(11) 0.158(14) Uani 1 1 d D . .
H1S1 H 0.5889 0.2352 0.8945 0.237 Uiso 1 1 calc R . .
H1S2 H 0.6699 0.2357 0.9301 0.237 Uiso 1 1 calc R . .
H1S3 H 0.6198 0.2695 0.9515 0.237 Uiso 1 1 calc R . .
C1S2 C 0.6846(6) 0.2054(9) 1.0487(7) 0.151(14) Uani 1 1 d D . .
H1S4 H 0.7243 0.1850 1.0513 0.227 Uiso 1 1 calc R . .
H1S5 H 0.6709 0.2000 1.0838 0.227 Uiso 1 1 calc R . .
H1S6 H 0.6970 0.2395 1.0472 0.227 Uiso 1 1 calc R . .
C2A C 0.4891(4) 0.1592(3) 1.1261(4) 0.0310(16) Uani 1 1 d . . .
C2B C 0.3630(4) 0.1759(3) 0.8842(4) 0.0345(17) Uani 1 1 d . . .
C2C C 0.4808(5) 0.3328(3) 1.0231(4) 0.0367(17) Uani 1 1 d . . .
C2D C 0.2402(4) 0.0888(3) 0.6210(4) 0.0341(17) Uani 1 1 d . . .
C2E C 0.1025(5) 0.0735(3) 0.3814(4) 0.0323(16) Uani 1 1 d . . .
C2F C 0.2270(4) -0.0845(3) 0.5144(4) 0.0301(15) Uani 1 1 d . . .
C2S1 C 0.4284(5) 0.0412(8) 0.5363(7) 0.114(9) Uani 1 1 d D . .
H2S1 H 0.4331 0.0639 0.5690 0.171 Uiso 1 1 calc R . .
H2S2 H 0.4708 0.0413 0.5264 0.171 Uiso 1 1 calc R . .
H2S3 H 0.4202 0.0087 0.5487 0.171 Uiso 1 1 calc R . .
C2S2 C 0.3615(13) 0.0107(8) 0.4217(11) 0.184(17) Uani 1 1 d D . .
H2S4 H 0.3252 0.0150 0.3830 0.276 Uiso 1 1 calc R . .
H2S5 H 0.3554 -0.0204 0.4388 0.276 Uiso 1 1 calc R . .
H2S6 H 0.4065 0.0114 0.4162 0.276 Uiso 1 1 calc R . .
C3A C 0.5015(5) 0.1042(3) 1.1101(4) 0.0349(17) Uani 1 1 d . . .
C3B C 0.3855(6) 0.2028(4) 0.8361(4) 0.047(2) Uani 1 1 d . . .
C3C C 0.5557(5) 0.3400(4) 1.0714(5) 0.046(2) Uani 1 1 d . . .
C3D C 0.2502(5) 0.1438(4) 0.6058(4) 0.0411(19) Uani 1 1 d . . .
C3E C 0.1209(6) 0.0468(4) 0.3299(4) 0.045(2) Uani 1 1 d . . .
C3F C 0.3038(5) -0.0899(4) 0.5605(5) 0.044(2) Uani 1 1 d . . .
Cu1 Cu 0.52771(7) 0.24338(5) 1.07880(6) 0.0373(4) Uani 1 1 d . . .
Cu2 Cu 0.44913(6) 0.14899(4) 1.00009(5) 0.0307(3) Uani 1 1 d . . .
Cu3 Cu 0.44260(10) 0.25767(5) 0.93671(6) 0.0473(4) Uani 1 1 d . . .
Cu4 Cu 0.27566(7) 0.00573(5) 0.56847(6) 0.0379(4) Uani 1 1 d . . .
Cu5 Cu 0.19422(7) 0.10011(5) 0.49555(5) 0.0319(3) Uani 1 1 d . . .
Cu6 Cu 0.18275(9) -0.00865(5) 0.42874(6) 0.0470(4) Uani 1 1 d . . .
Eu1 Eu 0.5000 0.10765(8) 1.2500 0.0957(6) Uani 1 2 d S . .
Eu2 Eu 0.26223(10) 0.13671(6) 0.75076(6) 0.1032(5) Uani 1 1 d . . .
Eu3 Eu 0.0000 0.11719(8) 0.2500 0.0986(6) Uani 1 2 d S . .
O1A O 0.5902(4) 0.2118(3) 1.1517(3) 0.0489(17) Uani 1 1 d . . .
O1B O 0.4254(4) 0.1051(3) 0.9323(3) 0.0455(17) Uani 1 1 d . . .
O1C O 0.4784(5) 0.3202(3) 0.9210(3) 0.0511(17) Uani 1 1 d . . .
O1D O 0.3425(4) 0.0380(3) 0.6380(4) 0.055(2) Uani 1 1 d . . .
O1E O 0.1706(4) 0.1439(3) 0.4272(3) 0.0495(18) Uani 1 1 d . . .
O1F O 0.2199(5) -0.0709(3) 0.4114(4) 0.057(2) Uani 1 1 d . . .
O1S O 0.5471(3) 0.2038(3) 0.9960(3) 0.0422(14) Uani 1 1 d D . .
O1W O 0.4128(6) 0.0481(4) 1.2147(4) 0.074(3) Uani 1 1 d . . .
O2A O 0.5793(4) 0.1609(3) 1.2235(3) 0.0481(17) Uani 1 1 d . . .
O2B O 0.3509(5) 0.0951(3) 0.8389(3) 0.061(2) Uani 1 1 d . . .
O2C O 0.4891(5) 0.3969(3) 0.9534(4) 0.060(2) Uani 1 1 d . . .
O2D O 0.3382(4) 0.0856(4) 0.7135(4) 0.061(2) Uani 1 1 d . . .
O2E O 0.0933(5) 0.1542(3) 0.3351(3) 0.060(2) Uani 1 1 d . . .
O2F O 0.2363(5) -0.1475(3) 0.4437(4) 0.0545(19) Uani 1 1 d . . .
O2S O 0.2900(3) 0.0459(3) 0.4858(3) 0.0453(15) Uani 1 1 d D . .
O2W O 0.1894(6) 0.0865(4) 0.7831(4) 0.077(3) Uani 1 1 d . . .
O3A O 0.4656(3) 0.1877(2) 1.0735(2) 0.0297(11) Uani 1 1 d . . .
O3B O 0.3914(3) 0.1962(2) 0.9410(3) 0.0349(12) Uani 1 1 d . . .
O3C O 0.4605(3) 0.2842(2) 1.0181(3) 0.0309(11) Uani 1 1 d . . .
O3D O 0.2128(3) 0.0608(2) 0.5688(2) 0.0321(12) Uani 1 1 d . . .
O3E O 0.1351(3) 0.0532(2) 0.4370(2) 0.0332(12) Uani 1 1 d . . .
O3F O 0.2052(3) -0.0355(2) 0.5096(3) 0.0323(12) Uani 1 1 d . . .
O3W O 0.1796(6) 0.1979(4) 0.7243(4) 0.068(2) Uani 1 1 d . . .
O4A O 0.4422(3) 0.1585(2) 1.1590(2) 0.0335(12) Uani 1 1 d . . .
O4B O 0.2889(3) 0.1809(3) 0.8595(3) 0.0424(14) Uani 1 1 d . . .
O4C O 0.4365(4) 0.3627(3) 1.0436(4) 0.0167(16) Uiso 0.50 1 d P . .
O4D O 0.1990(4) 0.0875(3) 0.6588(3) 0.0412(14) Uani 1 1 d . . .
O4E O 0.0292(3) 0.0706(3) 0.3606(3) 0.0426(14) Uani 1 1 d . . .
O4F O 0.1850(4) -0.1148(3) 0.5358(4) 0.0148(15) Uiso 0.50 1 d P . .
O4W O -0.0702(7) 0.1622(5) 0.2939(5) 0.093(4) Uani 1 1 d . . .
O5A O 0.5155(4) 0.0741(3) 1.1517(3) 0.0484(17) Uani 1 1 d . . .
O5B O 0.3583(5) 0.1924(4) 0.7822(3) 0.063(2) Uani 1 1 d . . .
O5C O 0.5792(5) 0.3823(3) 1.0805(4) 0.062(2) Uani 1 1 d . . .
O5D O 0.2679(5) 0.1724(3) 0.6488(3) 0.0555(19) Uani 1 1 d . . .
O4CX O 0.5582(8) 0.3480(6) 1.0065(7) 0.049(3) Uiso 0.50 1 d P . .
O5E O 0.0886(5) 0.0579(3) 0.2755(3) 0.058(2) Uani 1 1 d . . .
O5F O 0.3266(4) -0.1330(3) 0.5722(4) 0.062(2) Uani 1 1 d . . .
O4FX O 0.3012(8) -0.1003(6) 0.4981(7) 0.048(3) Uiso 0.50 1 d P . .
O6A O 0.4961(4) 0.0963(2) 1.0552(3) 0.0411(15) Uani 1 1 d . . .
O6B O 0.4316(5) 0.2360(3) 0.8546(4) 0.060(2) Uani 1 1 d . . .
O6C O 0.5870(4) 0.3013(3) 1.0958(4) 0.0491(17) Uani 1 1 d . . .
O6D O 0.2401(4) 0.1523(3) 0.5501(3) 0.0462(16) Uani 1 1 d . . .
O6E O 0.1672(5) 0.0132(3) 0.3463(3) 0.056(2) Uani 1 1 d . . .
O6F O 0.3352(3) -0.0514(3) 0.5826(4) 0.0472(17) Uani 1 1 d . . .
S1 S 0.61362(14) 0.19029(9) 0.98175(14) 0.0507(6) Uani 1 1 d D . .
S2 S 0.35689(13) 0.05914(10) 0.47167(13) 0.0478(6) Uani 1 1 d D . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O2A 1.261(11) . ?
C1A O1A 1.272(12) . ?
C1A C2A 1.522(11) . ?
C1A Eu1 3.165(9) . ?
C1B O1B 1.249(12) . ?
C1B O2B 1.252(13) . ?
C1B C2B 1.528(13) . ?
C1B Eu2 3.261(10) . ?
C1C O2C 1.209(12) . ?
C1C O1C 1.285(13) . ?
C1C O4CX 1.529(19) . ?
C1C C2C 1.557(13) . ?
C1D O2D 1.246(13) . ?
C1D O1D 1.264(13) . ?
C1D C2D 1.531(12) . ?
C1D Eu2 3.194(11) . ?
C1E O1E 1.253(12) . ?
C1E O2E 1.255(12) . ?
C1E C2E 1.540(12) . ?
C1E Eu3 3.239(9) . ?
C1F O1F 1.233(12) . ?
C1F O2F 1.259(12) . ?
C1F O4FX 1.536(17) . ?
C1F C2F 1.554(11) . ?
C1S1 S1 1.770(9) . ?
C1S2 S1 1.778(9) . ?
C2A O3A 1.391(10) . ?
C2A O4A 1.407(10) . ?
C2A C3A 1.576(12) . ?
C2A Eu1 3.150(8) . ?
C2B O3B 1.368(10) . ?
C2B O4B 1.420(10) . ?
C2B C3B 1.529(13) . ?
C2C O3C 1.374(10) . ?
C2C O4C 1.408(13) . ?
C2C C3C 1.567(12) . ?
C2C O4CX 1.785(17) . ?
C2D O3D 1.382(10) . ?
C2D O4D 1.403(11) . ?
C2D C3D 1.561(13) . ?
C2D Eu2 3.184(8) . ?
C2E O3E 1.357(10) . ?
C2E O4E 1.399(11) . ?
C2E C3E 1.553(12) . ?
C2F O3F 1.393(9) . ?
C2F O4F 1.390(12) . ?
C2F C3F 1.570(11) . ?
C2F O4FX 1.721(16) . ?
C2S1 S2 1.770(8) . ?
C2S2 S2 1.780(9) . ?
C3A O5A 1.228(11) . ?
C3A O6A 1.266(11) . ?
C3B O5B 1.223(13) . ?
C3B O6B 1.264(15) . ?
C3B Eu2 3.169(11) . ?
C3C O5C 1.232(13) . ?
C3C O6C 1.259(13) . ?
C3C O4CX 1.549(18) . ?
C3D O5D 1.222(12) . ?
C3D O6D 1.266(12) . ?
C3E O5E 1.251(12) . ?
C3E O6E 1.270(13) . ?
C3E Eu3 3.167(10) . ?
C3F O6F 1.240(13) . ?
C3F O5F 1.253(13) . ?
C3F O4FX 1.464(19) . ?
Cu1 O6C 1.935(7) . ?
Cu1 O3A 1.942(6) . ?
Cu1 O1A 1.942(7) . ?
Cu1 O3C 1.944(6) . ?
Cu1 O1S 2.355(7) . ?
Cu2 O1B 1.908(7) . ?
Cu2 O3A 1.940(6) . ?
Cu2 O6A 1.943(6) . ?
Cu2 O3B 1.954(6) . ?
Cu3 O1C 1.927(7) . ?
Cu3 O6B 1.943(8) . ?
Cu3 O3C 1.946(6) . ?
Cu3 O3B 1.984(6) . ?
Cu4 O6F 1.923(7) . ?
Cu4 O1D 1.936(7) . ?
Cu4 O3F 1.962(6) . ?
Cu4 O3D 1.964(6) . ?
Cu4 O2S 2.315(7) . ?
Cu5 O1E 1.915(7) . ?
Cu5 O6D 1.920(7) . ?
Cu5 O3D 1.940(6) . ?
Cu5 O3E 1.952(6) . ?
Cu6 O3F 1.928(6) . ?
Cu6 O6E 1.935(7) . ?
Cu6 O1F 1.946(7) . ?
Cu6 O3E 1.977(6) . ?
Eu1 O1W 2.327(10) . ?
Eu1 O1W 2.327(10) 2_657 ?
Eu1 O2A 2.391(8) . ?
Eu1 O2A 2.391(8) 2_657 ?
Eu1 O4A 2.471(6) 2_657 ?
Eu1 O4A 2.471(6) . ?
Eu1 O5A 2.582(7) . ?
Eu1 O5A 2.582(7) 2_657 ?
Eu1 C2A 3.150(8) 2_657 ?
Eu1 C1A 3.165(9) 2_657 ?
Eu2 O3W 2.288(10) . ?
Eu2 O2W 2.312(10) . ?
Eu2 O5B 2.374(9) . ?
Eu2 O2D 2.438(9) . ?
Eu2 O4D 2.484(7) . ?
Eu2 O2B 2.496(8) . ?
Eu2 O5D 2.606(8) . ?
Eu2 O4B 2.691(7) . ?
Eu3 O5E 2.332(8) . ?
Eu3 O5E 2.333(8) 2 ?
Eu3 O4W 2.354(12) 2 ?
Eu3 O4W 2.354(12) . ?
Eu3 O2E 2.445(8) . ?
Eu3 O2E 2.445(8) 2 ?
Eu3 O4E 2.752(7) 2 ?
Eu3 O4E 2.752(7) . ?
Eu3 C3E 3.167(10) 2 ?
Eu3 C1E 3.239(9) 2 ?
O1S S1 1.536(6) . ?
O2S S2 1.540(7) . ?

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
O2A C1A O1A 124.1(8) . . ?
O2A C1A C2A 117.7(8) . . ?
O1A C1A C2A 118.1(7) . . ?
O2A C1A Eu1 42.4(5) . . ?
O1A C1A Eu1 164.5(6) . . ?
C2A C1A Eu1 75.5(5) . . ?
O1B C1B O2B 123.9(10) . . ?
O1B C1B C2B 116.3(8) . . ?
O2B C1B C2B 119.8(8) . . ?
O1B C1B Eu2 166.8(7) . . ?
O2B C1B Eu2 43.0(5) . . ?
C2B C1B Eu2 76.8(5) . . ?
O2C C1C O1C 123.8(10) . . ?
O2C C1C O4CX 94.3(10) . . ?
O1C C1C O4CX 104.6(10) . . ?
O2C C1C C2C 122.1(10) . . ?
O1C C1C C2C 114.2(8) . . ?
O4CX C1C C2C 70.7(8) . . ?
O2D C1D O1D 123.2(9) . . ?
O2D C1D C2D 118.2(9) . . ?
O1D C1D C2D 118.5(9) . . ?
O2D C1D Eu2 43.1(5) . . ?
O1D C1D Eu2 165.3(7) . . ?
C2D C1D Eu2 75.8(5) . . ?
O1E C1E O2E 123.4(9) . . ?
O1E C1E C2E 116.9(8) . . ?
O2E C1E C2E 119.7(8) . . ?
O1E C1E Eu3 164.9(7) . . ?
O2E C1E Eu3 41.5(5) . . ?
C2E C1E Eu3 78.2(5) . . ?
O1F C1F O2F 123.7(9) . . ?
O1F C1F O4FX 110.2(10) . . ?
O2F C1F O4FX 88.6(9) . . ?
O1F C1F C2F 117.4(8) . . ?
O2F C1F C2F 118.8(8) . . ?
O4FX C1F C2F 67.7(7) . . ?
O3A C2A O4A 113.2(7) . . ?
O3A C2A C1A 111.8(7) . . ?
O4A C2A C1A 106.2(7) . . ?
O3A C2A C3A 110.5(6) . . ?
O4A C2A C3A 107.9(7) . . ?
C1A C2A C3A 107.0(7) . . ?
O3A C2A Eu1 162.4(5) . . ?
O4A C2A Eu1 49.2(4) . . ?
C1A C2A Eu1 76.6(5) . . ?
C3A C2A Eu1 80.2(5) . . ?
O3B C2B O4B 113.3(8) . . ?
O3B C2B C3B 112.8(7) . . ?
O4B C2B C3B 101.0(7) . . ?
O3B C2B C1B 111.3(7) . . ?
O4B C2B C1B 108.2(7) . . ?
C3B C2B C1B 109.7(8) . . ?
O3C C2C O4C 112.1(8) . . ?
O3C C2C C1C 111.5(8) . . ?
O4C C2C C1C 109.3(8) . . ?
O3C C2C C3C 111.7(7) . . ?
O4C C2C C3C 104.8(8) . . ?
C1C C2C C3C 107.1(8) . . ?
O3C C2C O4CX 117.5(8) . . ?
O4C C2C O4CX 130.3(8) . . ?
C1C C2C O4CX 54.0(7) . . ?
C3C C2C O4CX 54.6(7) . . ?
O3D C2D O4D 113.1(7) . . ?
O3D C2D C1D 111.0(7) . . ?
O4D C2D C1D 104.4(7) . . ?
O3D C2D C3D 111.6(7) . . ?
O4D C2D C3D 108.5(7) . . ?
C1D C2D C3D 108.0(8) . . ?
O3D C2D Eu2 161.3(6) . . ?
O4D C2D Eu2 48.4(4) . . ?
C1D C2D Eu2 76.5(5) . . ?
C3D C2D Eu2 80.7(5) . . ?
O3E C2E O4E 115.3(8) . . ?
O3E C2E C1E 110.6(7) . . ?
O4E C2E C1E 108.0(7) . . ?
O3E C2E C3E 112.6(7) . . ?
O4E C2E C3E 102.0(7) . . ?
C1E C2E C3E 107.9(8) . . ?
O3F C2F O4F 112.1(7) . . ?
O3F C2F C1F 108.8(7) . . ?
O4F C2F C1F 110.6(7) . . ?
O3F C2F C3F 111.0(7) . . ?
O4F C2F C3F 106.5(7) . . ?
C1F C2F C3F 107.8(7) . . ?
O3F C2F O4FX 119.7(8) . . ?
O4F C2F O4FX 128.1(8) . . ?
C1F C2F O4FX 55.6(7) . . ?
C3F C2F O4FX 52.6(7) . . ?
O5A C3A O6A 127.2(9) . . ?
O5A C3A C2A 117.1(8) . . ?
O6A C3A C2A 115.7(7) . . ?
O5B C3B O6B 122.6(10) . . ?
O5B C3B C2B 120.2(10) . . ?
O6B C3B C2B 117.2(8) . . ?
O5B C3B Eu2 40.4(6) . . ?
O6B C3B Eu2 162.0(7) . . ?
C2B C3B Eu2 80.0(5) . . ?
O5C C3C O6C 126.3(10) . . ?
O5C C3C O4CX 84.3(10) . . ?
O6C C3C O4CX 112.4(10) . . ?
O5C C3C C2C 117.6(10) . . ?
O6C C3C C2C 116.0(8) . . ?
O4CX C3C C2C 69.9(8) . . ?
O5D C3D O6D 128.8(10) . . ?
O5D C3D C2D 116.4(8) . . ?
O6D C3D C2D 114.7(8) . . ?
O5E C3E O6E 123.9(9) . . ?
O5E C3E C2E 119.5(9) . . ?
O6E C3E C2E 116.6(8) . . ?
O5E C3E Eu3 39.1(5) . . ?
O6E C3E Eu3 162.7(7) . . ?
C2E C3E Eu3 80.5(5) . . ?
O6F C3F O5F 126.6(9) . . ?
O6F C3F O4FX 114.7(11) . . ?
O5F C3F O4FX 85.8(10) . . ?
O6F C3F C2F 117.2(8) . . ?
O5F C3F C2F 116.3(9) . . ?
O4FX C3F C2F 69.0(8) . . ?
O6C Cu1 O3A 171.0(3) . . ?
O6C Cu1 O1A 90.1(3) . . ?
O3A Cu1 O1A 85.9(3) . . ?
O6C Cu1 O3C 85.4(3) . . ?
O3A Cu1 O3C 96.8(2) . . ?
O1A Cu1 O3C 167.8(3) . . ?
O6C Cu1 O1S 106.0(3) . . ?
O3A Cu1 O1S 82.9(2) . . ?
O1A Cu1 O1S 106.1(3) . . ?
O3C Cu1 O1S 86.1(3) . . ?
O1B Cu2 O3A 172.1(3) . . ?
O1B Cu2 O6A 91.2(3) . . ?
O3A Cu2 O6A 85.0(2) . . ?
O1B Cu2 O3B 84.3(3) . . ?
O3A Cu2 O3B 98.8(2) . . ?
O6A Cu2 O3B 172.5(3) . . ?
O1C Cu3 O6B 90.2(3) . . ?
O1C Cu3 O3C 84.4(3) . . ?
O6B Cu3 O3C 174.2(3) . . ?
O1C Cu3 O3B 170.3(3) . . ?
O6B Cu3 O3B 84.7(3) . . ?
O3C Cu3 O3B 101.0(2) . . ?
O6F Cu4 O1D 90.0(3) . . ?
O6F Cu4 O3F 85.7(3) . . ?
O1D Cu4 O3F 169.0(3) . . ?
O6F Cu4 O3D 169.1(3) . . ?
O1D Cu4 O3D 85.6(3) . . ?
O3F Cu4 O3D 96.8(2) . . ?
O6F Cu4 O2S 105.9(3) . . ?
O1D Cu4 O2S 103.7(4) . . ?
O3F Cu4 O2S 87.2(3) . . ?
O3D Cu4 O2S 84.8(2) . . ?
O1E Cu5 O6D 91.4(3) . . ?
O1E Cu5 O3D 173.7(3) . . ?
O6D Cu5 O3D 85.0(3) . . ?
O1E Cu5 O3E 84.2(3) . . ?
O6D Cu5 O3E 171.5(3) . . ?
O3D Cu5 O3E 98.6(3) . . ?
O3F Cu6 O6E 173.8(3) . . ?
O3F Cu6 O1F 84.0(3) . . ?
O6E Cu6 O1F 90.2(3) . . ?
O3F Cu6 O3E 100.8(2) . . ?
O6E Cu6 O3E 85.2(3) . . ?
O1F Cu6 O3E 172.9(3) . . ?
O1W Eu1 O1W 92.1(6) . 2_657 ?
O1W Eu1 O2A 145.3(3) . . ?
O1W Eu1 O2A 90.9(4) 2_657 . ?
O1W Eu1 O2A 90.9(4) . 2_657 ?
O1W Eu1 O2A 145.3(3) 2_657 2_657 ?
O2A Eu1 O2A 105.7(4) . 2_657 ?
O1W Eu1 O4A 140.8(3) . 2_657 ?
O1W Eu1 O4A 90.0(3) 2_657 2_657 ?
O2A Eu1 O4A 73.8(2) . 2_657 ?
O2A Eu1 O4A 66.7(2) 2_657 2_657 ?
O1W Eu1 O4A 90.0(3) . . ?
O1W Eu1 O4A 140.8(3) 2_657 . ?
O2A Eu1 O4A 66.7(2) . . ?
O2A Eu1 O4A 73.8(2) 2_657 . ?
O4A Eu1 O4A 112.1(3) 2_657 . ?
O1W Eu1 O5A 75.3(3) . . ?
O1W Eu1 O5A 76.4(3) 2_657 . ?
O2A Eu1 O5A 71.9(3) . . ?
O2A Eu1 O5A 137.4(2) 2_657 . ?
O4A Eu1 O5A 142.7(2) 2_657 . ?
O4A Eu1 O5A 66.3(2) . . ?
O1W Eu1 O5A 76.4(3) . 2_657 ?
O1W Eu1 O5A 75.3(3) 2_657 2_657 ?
O2A Eu1 O5A 137.4(2) . 2_657 ?
O2A Eu1 O5A 71.9(3) 2_657 2_657 ?
O4A Eu1 O5A 66.3(2) 2_657 2_657 ?
O4A Eu1 O5A 142.7(2) . 2_657 ?
O5A Eu1 O5A 138.7(3) . 2_657 ?
O1W Eu1 C2A 116.3(3) . 2_657 ?
O1W Eu1 C2A 99.9(3) 2_657 2_657 ?
O2A Eu1 C2A 97.1(2) . 2_657 ?
O2A Eu1 C2A 48.7(2) 2_657 2_657 ?
O4A Eu1 C2A 25.5(2) 2_657 2_657 ?
O4A Eu1 C2A 114.0(2) . 2_657 ?
O5A Eu1 C2A 168.2(2) . 2_657 ?
O5A Eu1 C2A 48.2(2) 2_657 2_657 ?
O1W Eu1 C2A 99.9(3) . . ?
O1W Eu1 C2A 116.3(3) 2_657 . ?
O2A Eu1 C2A 48.7(2) . . ?
O2A Eu1 C2A 97.1(2) 2_657 . ?
O4A Eu1 C2A 114.0(2) 2_657 . ?
O4A Eu1 C2A 25.5(2) . . ?
O5A Eu1 C2A 48.2(2) . . ?
O5A Eu1 C2A 168.2(2) 2_657 . ?
C2A Eu1 C2A 127.3(3) 2_657 . ?
O1W Eu1 C1A 126.8(3) . . ?
O1W Eu1 C1A 103.7(3) 2_657 . ?
O2A Eu1 C1A 20.9(2) . . ?
O2A Eu1 C1A 101.9(3) 2_657 . ?
O4A Eu1 C1A 90.4(2) 2_657 . ?
O4A Eu1 C1A 47.2(2) . . ?
O5A Eu1 C1A 60.5(3) . . ?
O5A Eu1 C1A 156.6(2) 2_657 . ?
C2A Eu1 C1A 110.4(2) 2_657 . ?
C2A Eu1 C1A 27.9(2) . . ?
O1W Eu1 C1A 103.7(3) . 2_657 ?
O1W Eu1 C1A 126.8(3) 2_657 2_657 ?
O2A Eu1 C1A 101.9(3) . 2_657 ?
O2A Eu1 C1A 20.9(2) 2_657 2_657 ?
O4A Eu1 C1A 47.2(2) 2_657 2_657 ?
O4A Eu1 C1A 90.4(2) . 2_657 ?
O5A Eu1 C1A 156.6(2) . 2_657 ?
O5A Eu1 C1A 60.5(3) 2_657 2_657 ?
C2A Eu1 C1A 27.9(2) 2_657 2_657 ?
C2A Eu1 C1A 110.4(2) . 2_657 ?
C1A Eu1 C1A 105.9(4) . 2_657 ?
O3W Eu2 O2W 91.6(5) . . ?
O3W Eu2 O5B 94.0(4) . . ?
O2W Eu2 O5B 145.1(3) . . ?
O3W Eu2 O2D 143.8(3) . . ?
O2W Eu2 O2D 109.2(5) . . ?
O5B Eu2 O2D 85.6(4) . . ?
O3W Eu2 O4D 92.3(3) . . ?
O2W Eu2 O4D 76.5(3) . . ?
O5B Eu2 O4D 137.6(3) . . ?
O2D Eu2 O4D 65.7(2) . . ?
O3W Eu2 O2B 143.8(3) . . ?
O2W Eu2 O2B 80.0(4) . . ?
O5B Eu2 O2B 75.3(3) . . ?
O2D Eu2 O2B 70.9(3) . . ?
O4D Eu2 O2B 119.1(2) . . ?
O3W Eu2 O5D 74.8(3) . . ?
O2W Eu2 O5D 138.2(3) . . ?
O5B Eu2 O5D 76.2(2) . . ?
O2D Eu2 O5D 70.0(3) . . ?
O4D Eu2 O5D 65.2(2) . . ?
O2B Eu2 O5D 132.7(3) . . ?
O3W Eu2 O4B 80.1(3) . . ?
O2W Eu2 O4B 84.4(3) . . ?
O5B Eu2 O4B 62.7(3) . . ?
O2D Eu2 O4B 129.8(2) . . ?
O4D Eu2 O4B 159.2(2) . . ?
O2B Eu2 O4B 64.2(2) . . ?
O5D Eu2 O4B 129.7(2) . . ?
O3W Eu2 C3B 96.2(3) . . ?
O2W Eu2 C3B 125.5(3) . . ?
O5B Eu2 C3B 19.5(3) . . ?
O2D Eu2 C3B 95.1(3) . . ?
O4D Eu2 C3B 156.0(3) . . ?
O2B Eu2 C3B 62.8(3) . . ?
O5D Eu2 C3B 95.5(2) . . ?
O4B Eu2 C3B 44.8(2) . . ?
O3W Eu2 C2D 100.6(3) . . ?
O2W Eu2 C2D 99.7(3) . . ?
O5B Eu2 C2D 113.0(3) . . ?
O2D Eu2 C2D 48.0(2) . . ?
O4D Eu2 C2D 25.0(2) . . ?
O2B Eu2 C2D 115.4(2) . . ?
O5D Eu2 C2D 47.1(2) . . ?
O4B Eu2 C2D 175.7(2) . . ?
C3B Eu2 C2D 131.0(3) . . ?
O3W Eu2 C1D 127.1(3) . . ?
O2W Eu2 C1D 104.4(4) . . ?
O5B Eu2 C1D 99.4(3) . . ?
O2D Eu2 C1D 20.4(2) . . ?
O4D Eu2 C1D 46.2(2) . . ?
O2B Eu2 C1D 89.0(3) . . ?
O5D Eu2 C1D 59.7(3) . . ?
O4B Eu2 C1D 150.2(2) . . ?
C3B Eu2 C1D 112.6(3) . . ?
C2D Eu2 C1D 27.8(2) . . ?
O3W Eu2 C1B 126.0(3) . . ?
O2W Eu2 C1B 87.5(3) . . ?
O5B Eu2 C1B 61.6(3) . . ?
O2D Eu2 C1B 85.3(2) . . ?
O4D Eu2 C1B 139.1(2) . . ?
O2B Eu2 C1B 20.0(2) . . ?
O5D Eu2 C1B 132.5(3) . . ?
O4B Eu2 C1B 46.1(2) . . ?
C3B Eu2 C1B 45.7(3) . . ?
C2D Eu2 C1B 132.7(2) . . ?
C1D Eu2 C1B 105.1(2) . . ?
O5E Eu3 O5E 92.8(5) . 2 ?
O5E Eu3 O4W 86.8(4) . 2 ?
O5E Eu3 O4W 140.5(3) 2 2 ?
O5E Eu3 O4W 140.5(3) . . ?
O5E Eu3 O4W 86.8(4) 2 . ?
O4W Eu3 O4W 117.5(8) 2 . ?
O5E Eu3 O2E 76.1(3) . . ?
O5E Eu3 O2E 143.8(3) 2 . ?
O4W Eu3 O2E 74.1(3) 2 . ?
O4W Eu3 O2E 81.2(4) . . ?
O5E Eu3 O2E 143.8(3) . 2 ?
O5E Eu3 O2E 76.1(3) 2 2 ?
O4W Eu3 O2E 81.2(4) 2 2 ?
O4W Eu3 O2E 74.1(3) . 2 ?
O2E Eu3 O2E 131.5(4) . 2 ?
O5E Eu3 O4E 80.0(2) . 2 ?
O5E Eu3 O4E 62.7(2) 2 2 ?
O4W Eu3 O4E 78.5(3) 2 2 ?
O4W Eu3 O4E 132.5(3) . 2 ?
O2E Eu3 O4E 144.3(3) . 2 ?
O2E Eu3 O4E 64.2(2) 2 2 ?
O5E Eu3 O4E 62.7(2) . . ?
O5E Eu3 O4E 80.0(2) 2 . ?
O4W Eu3 O4E 132.5(3) 2 . ?
O4W Eu3 O4E 78.5(3) . . ?
O2E Eu3 O4E 64.2(2) . . ?
O2E Eu3 O4E 144.3(3) 2 . ?
O4E Eu3 O4E 125.4(3) 2 . ?
O5E Eu3 C3E 96.3(3) . 2 ?
O5E Eu3 C3E 19.7(2) 2 2 ?
O4W Eu3 C3E 121.1(3) 2 2 ?
O4W Eu3 C3E 96.3(4) . 2 ?
O2E Eu3 C3E 163.0(3) . 2 ?
O2E Eu3 C3E 62.5(3) 2 2 ?
O4E Eu3 C3E 45.0(2) 2 2 ?
O4E Eu3 C3E 98.8(2) . 2 ?
O5E Eu3 C3E 19.7(2) . . ?
O5E Eu3 C3E 96.3(3) 2 . ?
O4W Eu3 C3E 96.3(4) 2 . ?
O4W Eu3 C3E 121.1(3) . . ?
O2E Eu3 C3E 62.5(3) . . ?
O2E Eu3 C3E 163.0(3) 2 . ?
O4E Eu3 C3E 98.8(2) 2 . ?
O4E Eu3 C3E 45.0(2) . . ?
C3E Eu3 C3E 105.8(4) 2 . ?
O5E Eu3 C1E 62.7(3) . . ?
O5E Eu3 C1E 125.8(3) 2 . ?
O4W Eu3 C1E 88.7(3) 2 . ?
O4W Eu3 C1E 85.8(3) . . ?
O2E Eu3 C1E 19.9(2) . . ?
O2E Eu3 C1E 149.9(2) 2 . ?
O4E Eu3 C1E 141.2(2) 2 . ?
O4E Eu3 C1E 45.9(2) . . ?
C3E Eu3 C1E 143.7(2) 2 . ?
C3E Eu3 C1E 45.9(2) . . ?
O5E Eu3 C1E 125.8(3) . 2 ?
O5E Eu3 C1E 62.7(3) 2 2 ?
O4W Eu3 C1E 85.8(3) 2 2 ?
O4W Eu3 C1E 88.7(3) . 2 ?
O2E Eu3 C1E 149.9(2) . 2 ?
O2E Eu3 C1E 19.9(2) 2 2 ?
O4E Eu3 C1E 45.9(2) 2 2 ?
O4E Eu3 C1E 141.2(2) . 2 ?
C3E Eu3 C1E 45.9(2) 2 2 ?
C3E Eu3 C1E 143.7(2) . 2 ?
C1E Eu3 C1E 169.5(3) . 2 ?
C1A O1A Cu1 111.1(6) . . ?
C1B O1B Cu2 115.1(6) . . ?
C1C O1C Cu3 114.7(6) . . ?
C1D O1D Cu4 110.4(6) . . ?
C1E O1E Cu5 114.1(6) . . ?
C1F O1F Cu6 113.6(6) . . ?
S1 O1S Cu1 133.4(4) . . ?
C1A O2A Eu1 116.7(6) . . ?
C1B O2B Eu2 117.0(6) . . ?
C1D O2D Eu2 116.4(6) . . ?
C1E O2E Eu3 118.6(7) . . ?
S2 O2S Cu4 130.9(4) . . ?
C2A O3A Cu2 112.6(5) . . ?
C2A O3A Cu1 110.8(5) . . ?
Cu2 O3A Cu1 113.1(3) . . ?
C2B O3B Cu2 112.1(5) . . ?
C2B O3B Cu3 110.1(5) . . ?
Cu2 O3B Cu3 112.8(3) . . ?
C2C O3C Cu1 111.7(5) . . ?
C2C O3C Cu3 113.0(5) . . ?
Cu1 O3C Cu3 110.8(3) . . ?
C2D O3D Cu5 112.1(5) . . ?
C2D O3D Cu4 110.7(5) . . ?
Cu5 O3D Cu4 110.4(3) . . ?
C2E O3E Cu5 113.0(5) . . ?
C2E O3E Cu6 110.3(5) . . ?
Cu5 O3E Cu6 114.7(3) . . ?
C2F O3F Cu6 113.8(5) . . ?
C2F O3F Cu4 110.6(5) . . ?
Cu6 O3F Cu4 110.2(3) . . ?
C2A O4A Eu1 105.3(5) . . ?
C2B O4B Eu2 100.9(5) . . ?
C2D O4D Eu2 106.6(5) . . ?
C2E O4E Eu3 99.6(5) . . ?
C3A O5A Eu1 113.7(6) . . ?
C3B O5B Eu2 120.1(8) . . ?
C3D O5D Eu2 114.9(7) . . ?
C1C O4CX C3C 109.3(11) . . ?
C1C O4CX C2C 55.4(7) . . ?
C3C O4CX C2C 55.5(7) . . ?
C3E O5E Eu3 121.2(7) . . ?
C3F O4FX C1F 114.6(11) . . ?
C3F O4FX C2F 58.4(7) . . ?
C1F O4FX C2F 56.6(6) . . ?
C3A O6A Cu2 113.6(5) . . ?
C3B O6B Cu3 112.2(7) . . ?
C3C O6C Cu1 113.7(6) . . ?
C3D O6D Cu5 114.9(6) . . ?
C3E O6E Cu6 112.0(6) . . ?
C3F O6F Cu4 113.8(6) . . ?
O1S S1 C1S1 105.3(7) . . ?
O1S S1 C1S2 105.2(6) . . ?
C1S1 S1 C1S2 98.6(9) . . ?
O2S S2 C2S1 106.1(5) . . ?
O2S S2 C2S2 102.3(8) . . ?
C2S1 S2 C2S2 98.5(9) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        73.02
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         5.207
_refine_diff_density_min         -4.973
_refine_diff_density_rms         0.504
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.007 -0.006 -0.003 3788 -359 ' '
_platon_squeeze_details          
;
;
