# 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. 
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data_10mz462_0m
_database_code_depnum_ccdc_archive 'CCDC 1422534'
_audit_update_record             
;
2015-09-08 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        EuTMBD-AgCl-H2S
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H68.43 Eu4 O27.22 S18'
_chemical_formula_weight         2337.95

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   19.8319(12)
_cell_length_b                   19.8319(12)
_cell_length_c                   15.2208(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5184.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7016
_cell_measurement_theta_min      2.4472
_cell_measurement_theta_max      30.4055

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             2300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.806
_shelx_estimated_absorpt_T_min   0.477
_shelx_estimated_absorpt_T_max   0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5643
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34260
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.054
_diffrn_reflns_theta_max         30.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10390
_reflns_number_gt                7554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_cell_refinement       'SAINT V7.66A (Bruker, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev740 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A terephtalate ligand is disordered with a water molecule. Both
disordered moieties are with one of their carboxylate units coordinated
to two europium cations in a mu2-eta1:eta1 mode. The oxygen atoms of
this carboxylate unit are shared between the two disordered terephthalate
units. In the major moiety, the second carboxylate is coordinated to
only one europium cation, and only in a monodentate fashion. The keto
oxygen atom of the carboxylate is instead hydrogen bonded to a water molecule
coordinated to the same europium cation. In the minor moiety, the
coordination site taken up by the monodentate carboxylate is instead
occupied by another water molecule. The carboxylate unit is turned away
from the europium cation and is not metal coordinated. One of the carboxylate
oxygen atoms is hydrogen bonded as in the major moiety. The other carboxylate
oxygen is pointing towards a void in the crystal lattice occupied by disordered
solvate molecules, see below. The difference in metal coordination results
in disorder of all of the terephthalate atoms with the exception of O7, O8
and C7 of the first carboxylate.
The benzene rings of both disordered terephthalate ligands were constrained
to resemble ideal hexagons, with C-C bond distances of 1.39 Angstrom. Equivalent
bond distances involving the carboxylate groups were restrained to be similar.
Equivalent bond distances involving the thiomethyl units were restrained to
be similar, and 1,3 distances were restrained to be similar to that of the
not disordered ligand of the same kind. All disordered terephthalate atoms
were subjected to a rigid bond restraint (RIGU in Shelxl). Subject to these
conditions, the occupancy ratio refined to 0.594(5) to 0.406(5).
Water oxygen O6 is disordered around a three fold axis. It was restrained to
be close to isotropic.
Water hydrogen atoms were restrained to have O-H bond distances of 0.84(2)
Angstrom, and H...H distances of 1.36(2) Angstrom. Water H atoms were restrained
from approaching to closely to the metal ions, and were restrained based on
hydrogen bonding considerations. 

The structure contains solvent accessible voids of 1087 Ang3. The residual
electron density peaks were not arranged in an interpretable pattern. The hkl
file was instead corrected for using reverse Fourier transform methods using
the SQUEEZE routine (P. van der Sluis & A.L. Spek (1990). Acta Cryst. A46,
194-201) as implemented in the program Platon. The resultant files were used
in the further refinement. (The FAB file with details of the Squeeze results
is appended to this cif file). The Squeeze procedure corrected for 752
electrons within the solvent accessible voids.

Reflections 0 1 0, 0 1 1, 0 0 1, -1 1 1 and -25 14 10 were affected by the 
beam stop and were omitted from the refinement. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+14.6236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10390
_refine_ls_number_parameters     462
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4614(4) 0.6065(4) 0.4166(5) 0.0312(14) Uani 1 1 d . . . . .
C2 C 0.4297(3) 0.4715(4) 0.4548(4) 0.0245(12) Uani 1 1 d D . . . .
C3 C 0.4810(3) 0.5510(4) 0.4622(4) 0.0259(12) Uani 1 1 d . . . . .
C4 C 0.5512(4) 0.5804(4) 0.5063(4) 0.0301(14) Uani 1 1 d D . . . .
C5 C 0.2752(5) 0.4281(7) 0.4809(7) 0.074(4) Uani 1 1 d D . . . .
H5A H 0.2229 0.4074 0.4563 0.111 Uiso 1 1 calc R U . . .
H5B H 0.2919 0.4789 0.5080 0.111 Uiso 1 1 calc R U . . .
H5C H 0.2745 0.3921 0.5255 0.111 Uiso 1 1 calc R U . . .
C6 C 0.5832(13) 0.7051(8) 0.6108(9) 0.164(10) Uani 1 1 d D . . . .
H6A H 0.6056 0.7617 0.6150 0.246 Uiso 1 1 calc R U . . .
H6B H 0.6009 0.6868 0.6607 0.246 Uiso 1 1 calc R U . . .
H6C H 0.5263 0.6797 0.6116 0.246 Uiso 1 1 calc R U . . .
C7 C 0.3192(4) 0.5068(4) 0.0854(4) 0.0298(13) Uani 1 1 d D U . . .
C8 C 0.3268(6) 0.4600(5) 0.0142(5) 0.038(4) Uani 0.594(5) 1 d DG U P A 1
C9 C 0.3077(6) 0.3831(5) 0.0272(4) 0.033(2) Uani 0.594(5) 1 d DG U P A 1
C10 C 0.3245(5) 0.3441(3) -0.0374(5) 0.030(2) Uani 0.594(5) 1 d DG U P A 1
C11 C 0.3604(4) 0.3821(4) -0.1150(4) 0.0287(19) Uani 0.594(5) 1 d DG U P A 1
C12 C 0.3794(4) 0.4590(4) -0.1280(4) 0.0282(19) Uani 0.594(5) 1 d DG U P A 1
C13 C 0.3627(5) 0.4980(3) -0.0634(5) 0.030(2) Uani 0.594(5) 1 d DG U P A 1
S3 S 0.2578(4) 0.3357(5) 0.1226(5) 0.0371(10) Uani 0.594(5) 1 d D U P A 1
S4 S 0.3061(3) 0.2469(2) -0.0205(3) 0.0500(11) Uani 0.594(5) 1 d D U P A 1
S5 S 0.4259(3) 0.5092(3) -0.2258(3) 0.0616(13) Uani 0.594(5) 1 d D U P A 1
S6 S 0.3868(3) 0.5962(3) -0.0732(3) 0.0393(10) Uani 0.594(5) 1 d D U P A 1
C14 C 0.3879(6) 0.3412(6) -0.1767(6) 0.025(2) Uani 0.594(5) 1 d D U P A 1
O9 O 0.3442(7) 0.2959(8) -0.2336(8) 0.044(3) Uani 0.594(5) 1 d D U P A 1
O10 O 0.4556(16) 0.361(2) -0.1679(17) 0.031(3) Uani 0.594(5) 1 d . U P A 1
C15 C 0.3344(10) 0.3417(15) 0.1892(10) 0.074(6) Uani 0.594(5) 1 d D U P A 1
H15A H 0.3665 0.3269 0.1544 0.111 Uiso 0.594(5) 1 calc R U P A 1
H15B H 0.3122 0.3063 0.2393 0.111 Uiso 0.594(5) 1 calc R U P A 1
H15C H 0.3665 0.3952 0.2105 0.111 Uiso 0.594(5) 1 calc R U P A 1
C16 C 0.2081(10) 0.1919(10) -0.055(2) 0.115(10) Uani 0.594(5) 1 d D U P A 1
H16A H 0.1902 0.1363 -0.0495 0.173 Uiso 0.594(5) 1 calc R U P A 1
H16B H 0.1755 0.2051 -0.0190 0.173 Uiso 0.594(5) 1 calc R U P A 1
H16C H 0.2042 0.2039 -0.1170 0.173 Uiso 0.594(5) 1 calc R U P A 1
C17 C 0.373(2) 0.4449(18) -0.3096(10) 0.20(2) Uani 0.594(5) 1 d D U P A 1
H17A H 0.3959 0.4688 -0.3665 0.306 Uiso 0.594(5) 1 calc R U P A 1
H17B H 0.3757 0.3970 -0.3028 0.306 Uiso 0.594(5) 1 calc R U P A 1
H17C H 0.3191 0.4326 -0.3070 0.306 Uiso 0.594(5) 1 calc R U P A 1
C18 C 0.4894(7) 0.6454(9) -0.0643(11) 0.066(5) Uani 0.594(5) 1 d D U P A 1
H18A H 0.5100 0.7017 -0.0689 0.100 Uiso 0.594(5) 1 calc R U P A 1
H18B H 0.5041 0.6334 -0.0074 0.100 Uiso 0.594(5) 1 calc R U P A 1
H18C H 0.5109 0.6284 -0.1117 0.100 Uiso 0.594(5) 1 calc R U P A 1
C8B C 0.3197(12) 0.4556(10) 0.0073(9) 0.043(5) Uani 0.406(5) 1 d DG U P A 2
C9B C 0.2909(13) 0.3767(11) 0.0222(8) 0.070(7) Uani 0.406(5) 1 d DG U P A 2
C10B C 0.2731(13) 0.3261(8) -0.0484(13) 0.113(9) Uani 0.406(5) 1 d DG U P A 2
C11B C 0.2841(12) 0.3543(10) -0.1338(10) 0.092(5) Uani 0.406(5) 1 d DG U P A 2
C12B C 0.3128(12) 0.4332(11) -0.1488(8) 0.109(8) Uani 0.406(5) 1 d DG U P A 2
C13B C 0.3307(11) 0.4838(8) -0.0782(11) 0.060(5) Uani 0.406(5) 1 d DG U P A 2
C14B C 0.2627(15) 0.300(2) -0.216(2) 0.113(8) Uani 0.406(5) 1 d D U P A 2
O9B O 0.3186(15) 0.289(2) -0.235(2) 0.139(15) Uani 0.406(5) 1 d D U P A 2
O10B O 0.2021(13) 0.2768(18) -0.2622(18) 0.143(12) Uani 0.406(5) 1 d D U P A 2
O10W O 0.540(2) 0.639(3) 0.150(3) 0.031(3) Uani 0.406(5) 1 d D . P A 2
H10A H 0.527(4) 0.598(6) 0.120(11) 0.046 Uiso 0.406(5) 1 d D U P A 2
H10B H 0.588(3) 0.663(7) 0.152(5) 0.046 Uiso 0.406(5) 1 d D U P A 2
S6B S 0.3588(5) 0.5841(6) -0.0951(6) 0.054(2) Uani 0.406(5) 1 d D U P A 2
C16B C 0.3176(17) 0.2254(18) 0.016(2) 0.124(11) Uani 0.406(5) 1 d D U P A 2
H16D H 0.3052 0.1719 0.0282 0.185 Uiso 0.406(5) 1 calc R U P A 2
H16E H 0.3627 0.2505 -0.0230 0.185 Uiso 0.406(5) 1 calc R U P A 2
H16F H 0.3297 0.2544 0.0717 0.185 Uiso 0.406(5) 1 calc R U P A 2
S4B S 0.2371(10) 0.2245(7) -0.0338(11) 0.151(5) Uani 0.406(5) 1 d D U P A 2
S3B S 0.2764(9) 0.3440(10) 0.1390(11) 0.085(5) Uani 0.406(5) 1 d D U P A 2
S5B S 0.3225(7) 0.4700(9) -0.2642(6) 0.137(5) Uani 0.406(5) 1 d D U P A 2
C15B C 0.3730(14) 0.381(2) 0.1708(17) 0.101(10) Uani 0.406(5) 1 d D U P A 2
H15D H 0.4069 0.4018 0.1193 0.152 Uiso 0.406(5) 1 calc R U P A 2
H15E H 0.3793 0.3394 0.1972 0.152 Uiso 0.406(5) 1 calc R U P A 2
H15F H 0.3872 0.4227 0.2139 0.152 Uiso 0.406(5) 1 calc R U P A 2
C17B C 0.4202(13) 0.499(2) -0.282(2) 0.125(12) Uani 0.406(5) 1 d D U P A 2
H17D H 0.4353 0.5207 -0.3412 0.187 Uiso 0.406(5) 1 calc R U P A 2
H17E H 0.4524 0.5393 -0.2386 0.187 Uiso 0.406(5) 1 calc R U P A 2
H17F H 0.4279 0.4544 -0.2753 0.187 Uiso 0.406(5) 1 calc R U P A 2
C18B C 0.4602(10) 0.6309(15) -0.086(4) 0.14(2) Uani 0.406(5) 1 d D U P A 2
H18D H 0.4822 0.6871 -0.0942 0.217 Uiso 0.406(5) 1 calc R U P A 2
H18E H 0.4743 0.6211 -0.0276 0.217 Uiso 0.406(5) 1 calc R U P A 2
H18F H 0.4809 0.6109 -0.1309 0.217 Uiso 0.406(5) 1 calc R U P A 2
Eu1 Eu 0.44228(2) 0.66051(2) 0.21252(2) 0.01757(7) Uani 1 1 d D . . . .
Eu2 Eu 0.3333 0.6667 0.41665(3) 0.01939(11) Uani 1 3 d S T P A .
O1 O 0.4824(3) 0.6223(3) 0.3390(3) 0.0371(12) Uani 1 1 d . . . . .
O2 O 0.4245(3) 0.6314(3) 0.4590(3) 0.0379(12) Uani 1 1 d . . . . .
O3 O 0.3257(2) 0.5834(2) 0.3011(2) 0.0185(8) Uani 1 1 d . . . . .
H3 H 0.3226 0.5345 0.3235 0.028 Uiso 1 1 calc R U . A .
O4 O 0.3333 0.6667 0.1520(4) 0.0200(13) Uani 1 3 d S T P A .
H4 H 0.3333 0.6667 0.0863 0.030 Uiso 1 3 calc R U P . .
O5 O 0.5707(3) 0.7742(3) 0.2647(3) 0.0314(10) Uani 1 1 d D . . . .
H5D H 0.598(3) 0.8226(11) 0.2685(17) 0.047 Uiso 1 1 d D U . . .
H5E H 0.6010(18) 0.7561(18) 0.272(5) 0.047 Uiso 1 1 d D U . . .
O6 O 0.3464(6) 0.6846(10) 0.5750(6) 0.031(5) Uani 0.3333 1 d D U P A -1
H6D H 0.3692 0.6707 0.6115 0.047 Uiso 0.3333 1 d DR U P A -1
H6E H 0.3277 0.7073 0.6044 0.047 Uiso 0.3333 1 d DR U P A -1
O7 O 0.2565(2) 0.5048(2) 0.0966(3) 0.0283(10) Uani 1 1 d . . . . .
O8 O 0.3792(3) 0.5436(3) 0.1292(4) 0.0434(13) Uani 1 1 d . . . . .
S1 S 0.34209(10) 0.43902(10) 0.39451(12) 0.0338(4) Uani 1 1 d . . . . .
S2 S 0.61332(15) 0.68241(12) 0.5131(2) 0.0686(9) 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 1.239(8) . ?
C1 O2 1.249(8) . ?
C1 C3 1.506(9) . ?
C2 C3 1.389(8) . ?
C2 C4 1.394(8) 4_666 ?
C2 S1 1.777(6) . ?
C3 C4 1.386(8) . ?
C4 C2 1.394(8) 4_666 ?
C4 S2 1.769(7) . ?
C5 S1 1.803(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 S2 1.744(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O8 1.235(8) . ?
C7 O7 1.237(7) . ?
C7 C8 1.482(7) . ?
C7 C8B 1.567(10) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 S3 1.743(10) . ?
C10 C11 1.3900 . ?
C10 S4 1.792(7) . ?
C11 C12 1.3900 . ?
C11 C14 1.510(9) . ?
C12 C13 1.3900 . ?
C12 S5 1.772(7) . ?
C13 S6 1.765(7) . ?
S3 C15 1.780(12) . ?
S4 C16 1.769(14) . ?
S5 C17 1.735(15) . ?
S6 C18 1.768(12) . ?
C14 O10 1.20(3) . ?
C14 O9 1.237(12) . ?
O10 Eu1 2.37(3) 4_665 ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B S3B 1.86(2) . ?
C10B C11B 1.3900 . ?
C10B S4B 1.783(18) . ?
C11B C12B 1.3900 . ?
C11B C14B 1.562(15) . ?
C12B C13B 1.3900 . ?
C12B S5B 1.876(17) . ?
C13B S6B 1.796(16) . ?
C14B O9B 1.261(17) . ?
C14B O10B 1.268(17) . ?
O10W Eu1 2.38(4) . ?
O10W H10A 0.84(2) . ?
O10W H10B 0.84(2) . ?
S6B C18B 1.749(16) . ?
C16B S4B 1.761(16) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
S3B C15B 1.744(16) . ?
S5B C17B 1.743(15) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
Eu1 O1 2.349(5) . ?
Eu1 O3 2.353(4) 2_665 ?
Eu1 O7 2.363(4) 2_665 ?
Eu1 O10 2.37(3) 4_665 ?
Eu1 O8 2.376(5) . ?
Eu1 O4 2.407(3) . ?
Eu1 O3 2.443(4) . ?
Eu1 O5 2.542(4) . ?
Eu1 Eu2 3.8210(6) . ?
Eu1 Eu1 3.8523(5) 2_665 ?
Eu1 Eu1 3.8523(5) 3_565 ?
Eu2 O2 2.332(5) . ?
Eu2 O2 2.332(5) 2_665 ?
Eu2 O2 2.332(5) 3_565 ?
Eu2 O3 2.365(4) 2_665 ?
Eu2 O3 2.365(4) . ?
Eu2 O3 2.365(4) 3_565 ?
Eu2 O6 2.431(10) . ?
Eu2 Eu1 3.8210(6) 2_665 ?
Eu2 Eu1 3.8210(6) 3_565 ?
O3 Eu1 2.353(4) 3_565 ?
O3 H3 1.0000 . ?
O4 Eu1 2.407(3) 2_665 ?
O4 Eu1 2.407(3) 3_565 ?
O4 H4 1.0000 . ?
O5 H5D 0.84(2) . ?
O5 H5E 0.846(19) . ?
O6 H6D 0.8451 . ?
O6 H6E 0.8415 . ?
O7 Eu1 2.363(4) 3_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 125.6(6) . . ?
O1 C1 C3 116.6(6) . . ?
O2 C1 C3 117.8(6) . . ?
C3 C2 C4 119.3(5) . 4_666 ?
C3 C2 S1 118.8(4) . . ?
C4 C2 S1 121.9(5) 4_666 . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 C1 119.2(5) . . ?
C2 C3 C1 118.9(5) . . ?
C3 C4 C2 118.8(6) . 4_666 ?
C3 C4 S2 119.2(5) . . ?
C2 C4 S2 121.9(5) 4_666 . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O8 C7 O7 126.9(6) . . ?
O8 C7 C8 113.3(7) . . ?
O7 C7 C8 119.8(7) . . ?
O8 C7 C8B 118.5(9) . . ?
O7 C7 C8B 114.6(9) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 121.7(6) . . ?
C13 C8 C7 117.8(6) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 S3 118.6(6) . . ?
C10 C9 S3 121.2(6) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 S4 118.5(4) . . ?
C9 C10 S4 121.4(5) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 117.5(6) . . ?
C12 C11 C14 121.9(6) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 S5 118.9(4) . . ?
C11 C12 S5 121.1(4) . . ?
C12 C13 C8 120.0 . . ?
C12 C13 S6 123.1(5) . . ?
C8 C13 S6 116.9(5) . . ?
C9 S3 C15 101.7(7) . . ?
C16 S4 C10 101.0(7) . . ?
C17 S5 C12 104.6(9) . . ?
C13 S6 C18 101.8(6) . . ?
O10 C14 O9 125.2(15) . . ?
O10 C14 C11 113.6(15) . . ?
O9 C14 C11 121.0(9) . . ?
C14 O10 Eu1 146(2) . 4_665 ?
S3 C15 H15A 109.5 . . ?
S3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S4 C16 H16A 109.5 . . ?
S4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S5 C17 H17A 109.5 . . ?
S5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S6 C18 H18A 109.5 . . ?
S6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9B C8B C13B 120.0 . . ?
C9B C8B C7 118.2(12) . . ?
C13B C8B C7 120.0(12) . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B S3B 123.1(12) . . ?
C8B C9B S3B 116.9(12) . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B S4B 117.7(12) . . ?
C9B C10B S4B 122.3(12) . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B C14B 122(2) . . ?
C12B C11B C14B 118(2) . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B S5B 120.2(12) . . ?
C11B C12B S5B 119.7(12) . . ?
C12B C13B C8B 120.0 . . ?
C12B C13B S6B 121.1(11) . . ?
C8B C13B S6B 118.7(11) . . ?
O9B C14B O10B 124(2) . . ?
O9B C14B C11B 110.1(18) . . ?
O10B C14B C11B 125.1(19) . . ?
Eu1 O10W H10A 120(4) . . ?
Eu1 O10W H10B 133(6) . . ?
H10A O10W H10B 107(3) . . ?
C18B S6B C13B 102.4(10) . . ?
S4B C16B H16D 109.5 . . ?
S4B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
S4B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C16B S4B C10B 101.1(11) . . ?
C15B S3B C9B 99.9(11) . . ?
C17B S5B C12B 98.8(10) . . ?
S3B C15B H15D 109.5 . . ?
S3B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
S3B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
S5B C17B H17D 109.5 . . ?
S5B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
S5B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
S6B C18B H18D 109.5 . . ?
S6B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
S6B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O1 Eu1 O3 88.72(16) . 2_665 ?
O1 Eu1 O7 140.05(16) . 2_665 ?
O3 Eu1 O7 93.83(15) 2_665 2_665 ?
O1 Eu1 O10 73.7(7) . 4_665 ?
O3 Eu1 O10 142.0(7) 2_665 4_665 ?
O7 Eu1 O10 80.2(9) 2_665 4_665 ?
O1 Eu1 O8 102.72(19) . . ?
O3 Eu1 O8 142.10(16) 2_665 . ?
O7 Eu1 O8 99.41(19) 2_665 . ?
O10 Eu1 O8 75.6(7) 4_665 . ?
O1 Eu1 O10W 80.5(11) . . ?
O3 Eu1 O10W 146.2(11) 2_665 . ?
O7 Eu1 O10W 75.5(14) 2_665 . ?
O8 Eu1 O10W 71.7(11) . . ?
O1 Eu1 O4 141.94(18) . . ?
O3 Eu1 O4 71.07(15) 2_665 . ?
O7 Eu1 O4 75.03(15) 2_665 . ?
O10 Eu1 O4 140.3(5) 4_665 . ?
O8 Eu1 O4 78.32(14) . . ?
O10W Eu1 O4 133.2(9) . . ?
O1 Eu1 O3 73.29(15) . . ?
O3 Eu1 O3 69.65(18) 2_665 . ?
O7 Eu1 O3 144.13(14) 2_665 . ?
O10 Eu1 O3 132.3(10) 4_665 . ?
O8 Eu1 O3 79.17(17) . . ?
O10W Eu1 O3 135.0(15) . . ?
O4 Eu1 O3 69.56(15) . . ?
O1 Eu1 O5 71.30(17) . . ?
O3 Eu1 O5 71.07(14) 2_665 . ?
O7 Eu1 O5 71.95(16) 2_665 . ?
O10 Eu1 O5 71.4(8) 4_665 . ?
O8 Eu1 O5 146.84(16) . . ?
O10W Eu1 O5 75.1(11) . . ?
O4 Eu1 O5 126.98(11) . . ?
O3 Eu1 O5 126.73(14) . . ?
O1 Eu1 Eu2 68.41(13) . . ?
O3 Eu1 Eu2 36.02(9) 2_665 . ?
O7 Eu1 Eu2 128.64(11) 2_665 . ?
O10 Eu1 Eu2 141.9(6) 4_665 . ?
O8 Eu1 Eu2 115.79(14) . . ?
O10W Eu1 Eu2 148.8(10) . . ?
O4 Eu1 Eu2 76.91(15) . . ?
O3 Eu1 Eu2 36.67(9) . . ?
O5 Eu1 Eu2 92.84(11) . . ?
O1 Eu1 Eu1 124.88(13) . 2_665 ?
O3 Eu1 Eu1 37.36(9) 2_665 2_665 ?
O7 Eu1 Eu1 72.15(10) 2_665 2_665 ?
O10 Eu1 Eu1 151.5(10) 4_665 2_665 ?
O8 Eu1 Eu1 115.12(12) . 2_665 ?
O10W Eu1 Eu1 147.6(14) . 2_665 ?
O4 Eu1 Eu1 36.86(8) . 2_665 ?
O3 Eu1 Eu1 76.14(9) . 2_665 ?
O5 Eu1 Eu1 93.14(10) . 2_665 ?
Eu2 Eu1 Eu1 59.729(6) . 2_665 ?
O1 Eu1 Eu1 108.44(12) . 3_565 ?
O3 Eu1 Eu1 77.01(9) 2_665 3_565 ?
O7 Eu1 Eu1 110.98(11) 2_665 3_565 ?
O10 Eu1 Eu1 140.3(8) 4_665 3_565 ?
O8 Eu1 Eu1 65.09(13) . 3_565 ?
O10W Eu1 Eu1 136.8(11) . 3_565 ?
O4 Eu1 Eu1 36.86(8) . 3_565 ?
O3 Eu1 Eu1 35.77(9) . 3_565 ?
O5 Eu1 Eu1 148.07(10) . 3_565 ?
Eu2 Eu1 Eu1 59.728(6) . 3_565 ?
Eu1 Eu1 Eu1 60.0 2_665 3_565 ?
O2 Eu2 O2 112.66(11) . 2_665 ?
O2 Eu2 O2 112.66(11) . 3_565 ?
O2 Eu2 O2 112.66(11) 2_665 3_565 ?
O2 Eu2 O3 89.75(17) . 2_665 ?
O2 Eu2 O3 77.55(15) 2_665 2_665 ?
O2 Eu2 O3 146.79(16) 3_565 2_665 ?
O2 Eu2 O3 77.55(15) . . ?
O2 Eu2 O3 146.79(16) 2_665 . ?
O2 Eu2 O3 89.75(17) 3_565 . ?
O3 Eu2 O3 70.80(14) 2_665 . ?
O2 Eu2 O3 146.79(16) . 3_565 ?
O2 Eu2 O3 89.75(17) 2_665 3_565 ?
O2 Eu2 O3 77.55(15) 3_565 3_565 ?
O3 Eu2 O3 70.80(14) 2_665 3_565 ?
O3 Eu2 O3 70.80(14) . 3_565 ?
O2 Eu2 O6 74.2(3) . . ?
O2 Eu2 O6 67.4(4) 2_665 . ?
O2 Eu2 O6 80.4(3) 3_565 . ?
O3 Eu2 O6 130.9(3) 2_665 . ?
O3 Eu2 O6 143.5(4) . . ?
O3 Eu2 O6 138.8(3) 3_565 . ?
O2 Eu2 Eu1 127.31(14) . 2_665 ?
O2 Eu2 Eu1 71.32(13) 2_665 2_665 ?
O2 Eu2 Eu1 112.87(12) 3_565 2_665 ?
O3 Eu2 Eu1 38.09(9) 2_665 2_665 ?
O3 Eu2 Eu1 77.56(9) . 2_665 ?
O3 Eu2 Eu1 35.81(9) 3_565 2_665 ?
O6 Eu2 Eu1 138.5(4) . 2_665 ?
O2 Eu2 Eu1 112.87(12) . 3_565 ?
O2 Eu2 Eu1 127.31(14) 2_665 3_565 ?
O2 Eu2 Eu1 71.32(13) 3_565 3_565 ?
O3 Eu2 Eu1 77.56(9) 2_665 3_565 ?
O3 Eu2 Eu1 35.81(9) . 3_565 ?
O3 Eu2 Eu1 38.09(9) 3_565 3_565 ?
O6 Eu2 Eu1 151.5(3) . 3_565 ?
Eu1 Eu2 Eu1 60.543(11) 2_665 3_565 ?
O2 Eu2 Eu1 71.32(13) . . ?
O2 Eu2 Eu1 112.87(12) 2_665 . ?
O2 Eu2 Eu1 127.31(14) 3_565 . ?
O3 Eu2 Eu1 35.81(9) 2_665 . ?
O3 Eu2 Eu1 38.09(9) . . ?
O3 Eu2 Eu1 77.56(9) 3_565 . ?
O6 Eu2 Eu1 142.2(2) . . ?
Eu1 Eu2 Eu1 60.542(11) 2_665 . ?
Eu1 Eu2 Eu1 60.543(11) 3_565 . ?
C1 O1 Eu1 137.6(4) . . ?
C1 O2 Eu2 132.2(4) . . ?
Eu1 O3 Eu2 108.17(15) 3_565 . ?
Eu1 O3 Eu1 106.87(14) 3_565 . ?
Eu2 O3 Eu1 105.24(15) . . ?
Eu1 O3 H3 112.1 3_565 . ?
Eu2 O3 H3 112.1 . . ?
Eu1 O3 H3 112.1 . . ?
Eu1 O4 Eu1 106.28(16) . 2_665 ?
Eu1 O4 Eu1 106.28(16) . 3_565 ?
Eu1 O4 Eu1 106.28(16) 2_665 3_565 ?
Eu1 O4 H4 112.5 . . ?
Eu1 O4 H4 112.5 2_665 . ?
Eu1 O4 H4 112.5 3_565 . ?
Eu1 O5 H5D 146(4) . . ?
Eu1 O5 H5E 106.1(17) . . ?
H5D O5 H5E 106(3) . . ?
Eu2 O6 H6D 129.7 . . ?
Eu2 O6 H6E 124.2 . . ?
H6D O6 H6E 106.1 . . ?
C7 O7 Eu1 129.0(4) . 3_565 ?
C7 O8 Eu1 138.3(4) . . ?
C2 S1 C5 101.2(4) . . ?
C6 S2 C4 102.3(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C2 C3 C4 0.8(11) 4_666 . . . ?
S1 C2 C3 C4 -178.3(5) . . . . ?
C4 C2 C3 C1 177.4(6) 4_666 . . . ?
S1 C2 C3 C1 -1.7(9) . . . . ?
O1 C1 C3 C4 89.8(8) . . . . ?
O2 C1 C3 C4 -91.6(8) . . . . ?
O1 C1 C3 C2 -86.8(8) . . . . ?
O2 C1 C3 C2 91.8(8) . . . . ?
C2 C3 C4 C2 -0.8(11) . . . 4_666 ?
C1 C3 C4 C2 -177.3(6) . . . 4_666 ?
C2 C3 C4 S2 -179.8(5) . . . . ?
C1 C3 C4 S2 3.6(9) . . . . ?
O8 C7 C8 C9 91.3(8) . . . . ?
O7 C7 C8 C9 -87.5(8) . . . . ?
O8 C7 C8 C13 -81.0(8) . . . . ?
O7 C7 C8 C13 100.2(8) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 -172.1(9) . . . . ?
C13 C8 C9 S3 -176.3(8) . . . . ?
C7 C8 C9 S3 11.6(7) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
S3 C9 C10 C11 176.2(8) . . . . ?
C8 C9 C10 S4 176.3(6) . . . . ?
S3 C9 C10 S4 -7.5(8) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
S4 C10 C11 C12 -176.4(6) . . . . ?
C9 C10 C11 C14 171.1(8) . . . . ?
S4 C10 C11 C14 -5.3(8) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C14 C11 C12 C13 -170.7(8) . . . . ?
C10 C11 C12 S5 179.5(6) . . . . ?
C14 C11 C12 S5 8.8(8) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
S5 C12 C13 C8 -179.5(6) . . . . ?
C11 C12 C13 S6 178.5(7) . . . . ?
S5 C12 C13 S6 -1.0(8) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C7 C8 C13 C12 172.4(9) . . . . ?
C9 C8 C13 S6 -178.6(6) . . . . ?
C7 C8 C13 S6 -6.2(7) . . . . ?
C8 C9 S3 C15 -100.5(10) . . . . ?
C10 C9 S3 C15 83.3(10) . . . . ?
C11 C10 S4 C16 -96.3(12) . . . . ?
C9 C10 S4 C16 87.4(12) . . . . ?
C13 C12 S5 C17 -133.7(18) . . . . ?
C11 C12 S5 C17 46.9(18) . . . . ?
C12 C13 S6 C18 -70.0(8) . . . . ?
C8 C13 S6 C18 108.5(7) . . . . ?
C10 C11 C14 O10 -96(2) . . . . ?
C12 C11 C14 O10 75(2) . . . . ?
C10 C11 C14 O9 88.6(13) . . . . ?
C12 C11 C14 O9 -100.5(13) . . . . ?
O9 C14 O10 Eu1 -9(6) . . . 4_665 ?
C11 C14 O10 Eu1 175(3) . . . 4_665 ?
O8 C7 C8B C9B 96.2(11) . . . . ?
O7 C7 C8B C9B -83.2(12) . . . . ?
O8 C7 C8B C13B -99.0(12) . . . . ?
O7 C7 C8B C13B 81.6(14) . . . . ?
C13B C8B C9B C10B 0.0 . . . . ?
C7 C8B C9B C10B 164.8(15) . . . . ?
C13B C8B C9B S3B -178.8(16) . . . . ?
C7 C8B C9B S3B -14.0(15) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
S3B C9B C10B C11B 178.8(17) . . . . ?
C8B C9B C10B S4B 179.3(16) . . . . ?
S3B C9B C10B S4B -2.0(17) . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
S4B C10B C11B C12B -179.3(16) . . . . ?
C9B C10B C11B C14B -178.1(18) . . . . ?
S4B C10B C11B C14B 2.6(19) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C14B C11B C12B C13B 178.2(18) . . . . ?
C10B C11B C12B S5B -176.8(15) . . . . ?
C14B C11B C12B S5B 1.4(17) . . . . ?
C11B C12B C13B C8B 0.0 . . . . ?
S5B C12B C13B C8B 176.8(15) . . . . ?
C11B C12B C13B S6B -173.8(14) . . . . ?
S5B C12B C13B S6B 3.0(14) . . . . ?
C9B C8B C13B C12B 0.0 . . . . ?
C7 C8B C13B C12B -164.5(15) . . . . ?
C9B C8B C13B S6B 173.9(14) . . . . ?
C7 C8B C13B S6B 9.4(16) . . . . ?
C10B C11B C14B O9B -86(4) . . . . ?
C12B C11B C14B O9B 96(4) . . . . ?
C10B C11B C14B O10B 102(4) . . . . ?
C12B C11B C14B O10B -76(5) . . . . ?
C12B C13B S6B C18B -100(2) . . . . ?
C8B C13B S6B C18B 86(2) . . . . ?
C11B C10B S4B C16B 114.0(18) . . . . ?
C9B C10B S4B C16B -65.3(19) . . . . ?
C10B C9B S3B C15B 108.0(18) . . . . ?
C8B C9B S3B C15B -73.2(19) . . . . ?
C13B C12B S5B C17B 87.4(19) . . . . ?
C11B C12B S5B C17B -95.8(19) . . . . ?
O2 C1 O1 Eu1 -25.9(11) . . . . ?
C3 C1 O1 Eu1 152.5(5) . . . . ?
O1 C1 O2 Eu2 30.7(10) . . . . ?
C3 C1 O2 Eu2 -147.8(5) . . . . ?
O8 C7 O7 Eu1 -7.2(11) . . . 3_565 ?
C8 C7 O7 Eu1 171.3(5) . . . 3_565 ?
C8B C7 O7 Eu1 172.1(8) . . . 3_565 ?
O7 C7 O8 Eu1 -29.9(13) . . . . ?
C8 C7 O8 Eu1 151.5(6) . . . . ?
C8B C7 O8 Eu1 150.8(9) . . . . ?
C3 C2 S1 C5 -94.1(7) . . . . ?
C4 C2 S1 C5 86.8(7) 4_666 . . . ?
C3 C4 S2 C6 91.1(8) . . . . ?
C2 C4 S2 C6 -87.9(8) 4_666 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 S1 1.00 2.37 3.354(4) 166.6 .
C5 H5A S2 0.98 2.99 3.777(8) 137.8 3_565
C15 H15A S4 0.98 3.02 3.60(2) 119.1 .
C17 H17B O9 0.98 2.07 2.95(4) 149.1 .
C18 H18C S5 0.98 2.73 3.394(15) 125.4 .
O10W H10B O9B 0.84(2) 2.04(2) 2.76(4) 144(8) 4_665
C16B H16F S3B 0.98 2.68 3.41(4) 130.9 .
C15B H15F S1 0.98 2.96 3.74(3) 137.6 .
C18B H18D S6B 0.98 2.65 3.38(3) 131.3 2_665
O3 H3 S1 1.00 2.37 3.354(4) 166.6 .
O5 H5D S3 0.84(2) 2.820(18) 3.359(10) 123.9(19) 2_665
O5 H5D S3B 0.84(2) 2.73(3) 3.326(18) 130(2) 2_665
O5 H5D S1 0.84(2) 2.820(18) 3.312(5) 119.4(17) 2_665
O5 H5E O9 0.846(19) 1.93(4) 2.710(11) 153(7) 4_665
O5 H5E O9B 0.846(19) 2.26(4) 3.06(2) 157(7) 4_665

_refine_diff_density_max         1.427
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.189

# start Validation Reply Form
_vrf_PLAT222_I                   
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio 
RESPONSE: The structure consists of rigid aromatic and metal-hydroxyl sections 
and thiomethyl moieties characterized by large thermal libration. 
;
# end Validation Reply Form


# 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 0.000 0.000 -0.016 1087 752 ' '
_platon_squeeze_details          
;
;
