# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_FUT-2-Eu
_database_code_depnum_ccdc_archive 'CCDC 2340669'
loop_
_audit_author_name
_audit_author_address
'Lizhen Liu'
;Fujian University of Technology
China
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C32 H2 Eu2 Na1.5 O30 S4, O, 1.25[C2H8N], 4.25[H3O], 6[H2O], 0.5[CH3OH], 1[C4H9NO]'
_chemical_formula_sum            'C32 H14 Eu2 Na1.50 O31 S4'
_chemical_formula_weight         1361.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 S1 Eu1'
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'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   24.1324(3)
_cell_length_b                   27.9543(5)
_cell_length_c                   22.9415(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.7240(10)
_cell_angle_gamma                90
_cell_volume                     15336.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17466
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.6320
_cell_measurement_theta_min      4.3540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5284
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40468
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.697
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -16.00   1.00    7.50    --  -40.70 -38.00-120.00   99
  2  ω    -65.00  34.00   1.00    7.50    --  -40.70  38.00  90.00   99
  3  ω      1.00  82.00   1.00    7.50    --   40.70 -99.00-150.00   81
  4  ω      1.00  82.00   1.00    7.50    --   40.70 -99.00  60.00   81
  5  ω     21.00 109.00   1.00   17.50    --  103.24 -94.00  30.00   88
  6  ω     77.00 176.00   1.00   17.50    --  103.24  45.00-120.00   99
  7  ω     74.00 176.00   1.00   17.50    --  103.24  61.00-120.00  102
  8  ω     77.00 177.00   1.00   17.50    --  103.24  30.00 150.00  100
  9  ω     32.00 127.00   1.00   17.50    --  103.24 -61.00  90.00   95
 10  ω     84.00 177.00   1.00   17.50    --  103.24  77.00-180.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0052592000
_diffrn_orient_matrix_UB_12      -0.0474144000
_diffrn_orient_matrix_UB_13      0.0329918000
_diffrn_orient_matrix_UB_21      -0.0629903000
_diffrn_orient_matrix_UB_22      0.0092958000
_diffrn_orient_matrix_UB_23      -0.0004082000
_diffrn_orient_matrix_UB_31      -0.0124048000
_diffrn_orient_matrix_UB_32      -0.0264661000
_diffrn_orient_matrix_UB_33      -0.0592241000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10687
_reflns_number_total             13532
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.753
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         13532
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      2.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1488P)²+168.3729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2542
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O18-O30
 2.4 with sigma of 0.02
 S3-O30
 1.45 with sigma of 0.02
 S3-O18 = S3-O17
 1.45 with sigma of 0.01
 S2-O5 = S2-O6 = S2-O32
 1.43 with sigma of 0.02
 S3-O30 = S3-O30A = S3-O17 = S3-O17A = S3-O18 = S3-O18A
 1.43 with sigma of 0.02
 O30A-O17A
 2.4 with sigma of 0.02
 O30-O18
 2.4 with sigma of 0.02
 O17A-O18A
 2.4 with sigma of 0.02
 O18-O17
 2.4 with sigma of 0.02
 O18A-O30A
 2.4 with sigma of 0.02
 O17-O30
 2.4 with sigma of 0.02
 S3-O18 \\sim S3-O18A
 with sigma of 0.02
 S3-O17 \\sim S3-O17A
 with sigma of 0.02
 S3-O30 \\sim S3-O30A
 with sigma of 0.02
3. Rigid bond restraints
 S3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, O12, O31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C6, C7, C3, C2, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O18 \\sim O30 \\sim O17 \\sim S3 \\sim C31 \\sim C30 \\sim C28 \\sim C27 \\sim
C26 \\sim C32: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
O18 \\sim S3 \\sim O30 \\sim O17 \\sim C31 \\sim C30 \\sim C28 \\sim C27 \\sim
C26 \\sim C32: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 1.7A
S3: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 1.7A
C12 \\sim O12 \\sim O31 \\sim C11 \\sim C13 \\sim C14 \\sim C15 \\sim C9 \\sim
C10 \\sim S1 \\sim O10 \\sim O9 \\sim O8 \\sim O14 \\sim O13: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
O12 \\sim C12 \\sim O31: within 1.7A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 1.7A
O2 \\sim C1 \\sim O1: within 1.7A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 1.7A
C4 \\sim C2 \\sim C3 \\sim C7 \\sim C6 \\sim C5: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 1.7A
C5 \\sim C6 \\sim C7 \\sim C3 \\sim C2 \\sim C4: within 1.7A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 1.7A
O26 \\sim O24 \\sim S4 \\sim O25: within 1.7A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 1.7A
Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O27) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O30) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Eu2) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C16) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(S3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O30A) \\sim Ueq, Uanis(O17A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O18A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O17(0.75) O30(0.75) O18(0.75) O18A(0.25) O30A(0.25) O17A(0.25)
 O11(0.5)
6.a Rotating group:
 O10W(H10A,H10B)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C19(H19), C3(H3), C15(H15), C27(H27), C24(H24), C22(H22),
 C30(H30), C32(H32), C6(H6), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.61262(2) 0.34079(2) 0.49935(2) 0.02547(17) Uani 1 1 d . . . . .
Eu2 Eu 0.38864(2) 0.59337(2) 0.32353(2) 0.02573(17) Uani 1 1 d . U . . .
S1 S 0.45974(11) 0.36462(9) 0.44523(12) 0.0423(6) Uani 1 1 d . U . . .
S4 S 0.5664(2) 0.83348(15) 0.3386(3) 0.1018(17) Uani 1 1 d . U . . .
S3 S 0.14908(17) 0.4673(2) 0.1301(3) 0.1195(19) Uani 1 1 d D U . . .
O31 O 0.5209(2) 0.4383(2) 0.6527(3) 0.0298(9) Uani 1 1 d . U . . .
O12 O 0.4771(2) 0.5077(2) 0.6599(3) 0.0303(9) Uani 1 1 d . U . . .
O16 O 0.3906(3) 0.5184(2) 0.2594(3) 0.0344(14) Uani 1 1 d . . . . .
O20 O 0.3925(3) 0.3933(2) 0.0951(3) 0.0350(15) Uani 1 1 d . . . . .
O1 O 0.6866(3) 0.3321(3) 0.5729(3) 0.0397(11) Uani 1 1 d . U . . .
O4 O 0.8375(3) 0.2354(2) 0.5183(3) 0.0349(15) Uani 1 1 d . . . . .
O22 O 0.4295(3) 0.6498(2) 0.3984(3) 0.0331(14) Uani 1 1 d . . . . .
O3 O 0.9067(3) 0.2134(2) 0.5856(3) 0.0362(15) Uani 1 1 d . U . . .
O15 O 0.3157(3) 0.5649(3) 0.2499(3) 0.0430(17) Uani 1 1 d . . . . .
O23 O 0.4329(3) 0.7195(2) 0.4442(3) 0.0438(18) Uani 1 1 d . . . . .
O27 O 0.6155(3) 0.6707(3) 0.2295(3) 0.0425(17) Uani 1 1 d . U . . .
O13 O 0.3694(3) 0.5350(3) 0.3908(3) 0.0442(18) Uani 1 1 d . . . . .
O28 O 0.5663(3) 0.6135(3) 0.2626(3) 0.0407(16) Uani 1 1 d . . . . .
O10 O 0.4600(3) 0.3748(2) 0.3849(3) 0.0415(16) Uani 1 1 d . U . . .
O8 O 0.5160(3) 0.3497(2) 0.4720(3) 0.0413(16) Uani 1 1 d . U . . .
O19 O 0.3107(3) 0.3664(2) 0.0526(3) 0.0393(16) Uani 1 1 d . . . . .
O14 O 0.3823(3) 0.5796(2) 0.4708(4) 0.0487(19) Uani 1 1 d . . . . .
C11 C 0.4651(4) 0.4670(3) 0.5686(4) 0.0270(16) Uani 1 1 d . U . . .
C14 C 0.4125(4) 0.4979(3) 0.4794(4) 0.0291(17) Uani 1 1 d . U . . .
O9 O 0.4155(4) 0.3329(3) 0.4579(4) 0.063(2) Uani 1 1 d . U . . .
C10 C 0.4736(4) 0.4246(3) 0.5391(4) 0.0344(19) Uani 1 1 d . U . . .
H10 H 0.4947 0.3993 0.5588 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4326(3) 0.5030(3) 0.5377(4) 0.0252(16) Uani 1 1 d . U . . .
H13 H 0.4244 0.5314 0.5577 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4891(4) 0.4723(3) 0.6305(4) 0.0299(9) Uani 1 1 d . U . . .
C29 C 0.3390(4) 0.3946(3) 0.0885(4) 0.031(2) Uani 1 1 d . . . . .
C19 C 0.5193(4) 0.6760(4) 0.3378(4) 0.037(2) Uani 1 1 d . . . . .
H19 H 0.5105 0.6429 0.3391 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7909(5) 0.2929(4) 0.5992(5) 0.0476(12) Uani 1 1 d . U . . .
H3 H 0.7694 0.2864 0.5623 0.057 Uiso 1 1 calc R U . . .
C20 C 0.5580(4) 0.6914(4) 0.3026(4) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.4220(4) 0.4552(3) 0.4494(4) 0.0281(17) Uani 1 1 d . U . . .
H15 H 0.4085 0.4515 0.4088 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4509(4) 0.4198(3) 0.4801(4) 0.0311(18) Uani 1 1 d . U . . .
C17 C 0.4491(4) 0.6924(3) 0.4067(4) 0.033(2) Uani 1 1 d . . . . .
C25 C 0.3413(4) 0.5278(4) 0.2364(4) 0.037(2) Uani 1 1 d . . . . .
C27 C 0.3383(4) 0.4614(4) 0.1602(5) 0.0466(12) Uani 1 1 d . U . . .
H27 H 0.3780 0.4608 0.1666 0.056 Uiso 1 1 calc R U . . .
C21 C 0.5814(4) 0.6561(4) 0.2639(4) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.7689(5) 0.3221(4) 0.6380(5) 0.0481(12) Uani 1 1 d . U . . .
C1 C 0.7124(4) 0.3446(4) 0.6221(5) 0.0395(10) Uani 1 1 d . U . . .
C18 C 0.4936(4) 0.7081(4) 0.3709(5) 0.038(2) Uani 1 1 d . . . . .
C26 C 0.3095(4) 0.4943(4) 0.1908(5) 0.0470(12) Uani 1 1 d . U . . .
C7 C 0.8429(5) 0.2727(4) 0.6118(5) 0.0481(12) Uani 1 1 d . U . . .
C8 C 0.8637(4) 0.2389(3) 0.5694(4) 0.031(2) Uani 1 1 d . . . . .
C28 C 0.3097(4) 0.4299(4) 0.1209(5) 0.0469(12) Uani 1 1 d . U . . .
C24 C 0.5104(5) 0.7555(4) 0.3724(6) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.4946 0.7775 0.3970 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5728(5) 0.7388(5) 0.3031(6) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.5992 0.7500 0.2790 0.071 Uiso 1 1 calc R U . . .
C30 C 0.2502(4) 0.4320(4) 0.1119(5) 0.0477(12) Uani 1 1 d . U . . .
H30 H 0.2294 0.4113 0.0843 0.057 Uiso 1 1 calc R U . . .
O26 O 0.5826(6) 0.8453(4) 0.2811(7) 0.121(4) Uani 1 1 d . U . . .
C32 C 0.2523(4) 0.4955(4) 0.1826(5) 0.0477(12) Uani 1 1 d . U . . .
H32 H 0.2329 0.5179 0.2037 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5484(6) 0.7703(5) 0.3396(7) 0.066(4) Uani 1 1 d . . . . .
C6 C 0.8737(5) 0.2827(4) 0.6636(5) 0.0493(12) Uani 1 1 d . U . . .
H6 H 0.9113 0.2720 0.6718 0.059 Uiso 1 1 calc R U . . .
O24 O 0.5177(6) 0.8596(5) 0.3466(7) 0.126(4) Uani 1 1 d . U . . .
C4 C 0.7971(5) 0.3295(4) 0.6931(5) 0.0491(12) Uani 1 1 d . U . . .
H4 H 0.7813 0.3478 0.7216 0.059 Uiso 1 1 calc R U . . .
C31 C 0.2230(4) 0.4643(4) 0.1438(5) 0.0481(12) Uani 1 1 d . U . . .
C5 C 0.8492(5) 0.3091(4) 0.7053(5) 0.0497(12) Uani 1 1 d . U . . .
O25 O 0.6120(7) 0.8326(6) 0.3803(8) 0.135(4) Uani 1 1 d . U . . .
Na1 Na 0.52460(14) 0.40806(12) 0.32678(15) 0.0300(8) Uani 1 1 d . . . . .
Na2 Na 0.5000 0.45658(18) 0.7500 0.0321(11) Uani 1 2 d S T P . .
O21 O 0.5621(3) 0.4241(2) 0.2375(3) 0.0328(14) Uani 1 1 d . . . . .
O10W O 0.5462(5) 0.3256(3) 0.3061(4) 0.072(3) Uani 1 1 d . . . . .
H10A H 0.5776 0.3212 0.2831 0.108 Uiso 1 1 d R U . . .
H10B H 0.5606 0.3070 0.3412 0.108 Uiso 1 1 d R U . . .
O2 O 0.6950(3) 0.3727(3) 0.6572(3) 0.0397(11) Uani 1 1 d . U . . .
C16 C 0.3740(5) 0.5369(4) 0.4447(5) 0.043(2) Uani 1 1 d . U . . .
O17 O 0.1326(7) 0.5124(5) 0.1525(8) 0.119(2) Uani 0.75 1 d D U P A 1
O30 O 0.1354(6) 0.4288(5) 0.1688(6) 0.122(2) Uani 0.75 1 d D U P A 1
O18 O 0.1286(6) 0.4566(6) 0.0703(4) 0.121(2) Uani 0.75 1 d D U P A 1
S2 S 0.8899(2) 0.3199(3) 0.7738(3) 0.127(2) Uani 1 1 d D U . . .
O6 O 0.8642(5) 0.2863(5) 0.8060(5) 0.087(3) Uani 1 1 d D . . . .
O5 O 0.9457(5) 0.3118(8) 0.7665(7) 0.174(9) Uani 1 1 d D . . . .
O32 O 0.8791(7) 0.3674(6) 0.7903(8) 0.148(6) Uani 1 1 d D U . . .
O7 O 0.5000 0.2663(5) 0.2500 0.077(4) Uani 1 2 d S T P B 1
O18A O 0.1275(15) 0.4208(7) 0.1177(16) 0.083(11) Uani 0.25 1 d D U P A 2
O30A O 0.1343(15) 0.4918(11) 0.1799(11) 0.071(11) Uani 0.25 1 d D U P A 2
O17A O 0.1455(19) 0.4960(11) 0.0769(11) 0.093(13) Uani 0.25 1 d D U P A 2
O11 O 0.5651(6) 0.3180(7) 0.2067(7) 0.059(4) Uani 0.5 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O20 2.606(7) 2_655 ?
Eu1 O1 2.299(7) . ?
Eu1 O4 2.507(6) 7_656 ?
Eu1 O22 2.692(6) 5_666 ?
Eu1 O3 2.463(7) 7_656 ?
Eu1 O23 2.470(7) 5_666 ?
Eu1 O8 2.344(7) . ?
Eu1 O19 2.439(6) 2_655 ?
Eu1 O14 2.328(7) 5_666 ?
Eu1 C29 2.884(9) 2_655 ?
Eu1 C17 2.930(9) 5_666 ?
Eu1 C8 2.832(9) 7_656 ?
Eu2 Eu1 4.4645(7) 5_666 ?
Eu2 O31 2.350(6) 5_666 ?
Eu2 O16 2.565(6) . ?
Eu2 O22 2.439(7) . ?
Eu2 O15 2.406(7) . ?
Eu2 O27 2.476(7) 2_655 ?
Eu2 O13 2.335(7) . ?
Eu2 O28 2.445(7) 2_655 ?
Eu2 C21 2.829(10) 2_655 ?
Eu2 Na2 3.638(2) 5_666 ?
Eu2 O2 2.325(7) 5_666 ?
S1 O10 1.415(7) . ?
S1 O8 1.474(7) . ?
S1 O9 1.448(9) . ?
S1 C9 1.763(9) . ?
S4 O26 1.464(16) . ?
S4 C23 1.819(12) . ?
S4 O24 1.418(15) . ?
S4 O25 1.357(19) . ?
S3 C31 1.770(11) . ?
S3 O17 1.438(7) . ?
S3 O30 1.461(10) . ?
S3 O18 1.426(7) . ?
S3 O18A 1.416(13) . ?
S3 O30A 1.417(13) . ?
S3 O17A 1.453(13) . ?
O31 Eu2 2.350(6) 5_666 ?
O31 C12 1.285(11) . ?
O31 Na2 2.408(6) . ?
O12 C12 1.254(11) . ?
O12 Na1 2.375(7) 5_666 ?
O12 Na2 2.512(7) . ?
O16 C25 1.264(12) . ?
O16 Na2 2.767(7) 5_666 ?
O20 Eu1 2.606(7) 2_655 ?
O20 C29 1.279(11) . ?
O20 Na1 2.535(8) 2_655 ?
O1 C1 1.264(13) . ?
O4 Eu1 2.507(6) 7_656 ?
O4 C8 1.259(12) . ?
O22 Eu1 2.692(6) 5_666 ?
O22 C17 1.288(12) . ?
O3 Eu1 2.463(7) 7_656 ?
O3 C8 1.273(11) . ?
O15 C25 1.264(12) . ?
O23 Eu1 2.470(7) 5_666 ?
O23 C17 1.249(11) . ?
O27 Eu2 2.476(7) 2_655 ?
O27 C21 1.280(12) . ?
O13 C16 1.229(13) . ?
O28 Eu2 2.445(7) 2_655 ?
O28 C21 1.245(12) . ?
O28 Na2 2.521(8) 5_666 ?
O10 Na1 2.372(7) . ?
O19 Eu1 2.439(6) 2_655 ?
O19 C29 1.270(12) . ?
O14 Eu1 2.328(7) 5_666 ?
O14 C16 1.337(13) . ?
C11 C10 1.393(13) . ?
C11 C13 1.409(12) . ?
C11 C12 1.467(13) . ?
C14 C13 1.368(13) . ?
C14 C15 1.411(13) . ?
C14 C16 1.578(13) . ?
C10 H10 0.9500 . ?
C10 C9 1.397(14) . ?
C13 H13 0.9500 . ?
C29 Eu1 2.884(9) 2_655 ?
C29 C28 1.471(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(13) . ?
C19 C18 1.378(14) . ?
C3 H3 0.9500 . ?
C3 C2 1.366(14) . ?
C3 C7 1.370(15) . ?
C20 C21 1.490(14) . ?
C20 C22 1.372(16) . ?
C15 H15 0.9500 . ?
C15 C9 1.353(13) . ?
C17 Eu1 2.930(9) 5_666 ?
C17 C18 1.502(13) . ?
C25 C26 1.531(15) . ?
C27 H27 0.9500 . ?
C27 C26 1.397(14) . ?
C27 C28 1.378(16) . ?
C21 Eu2 2.829(10) 2_655 ?
C2 C1 1.500(14) . ?
C2 C4 1.368(16) . ?
C1 O2 1.239(12) . ?
C18 C24 1.384(15) . ?
C26 C32 1.370(14) . ?
C7 C8 1.490(13) . ?
C7 C6 1.345(16) . ?
C8 Eu1 2.832(9) 7_656 ?
C28 C30 1.425(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.328(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(15) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(16) . ?
C6 H6 0.9500 . ?
C6 C5 1.401(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(15) . ?
C5 S2 1.764(13) . ?
Na1 O12 2.376(7) 5_666 ?
Na1 O20 2.535(8) 2_655 ?
Na1 Na1 3.563(7) 2_655 ?
Na1 Na2 4.182(6) 5_666 ?
Na1 O21 2.390(7) . ?
Na1 O21 2.434(7) 2_655 ?
Na1 O10W 2.423(9) . ?
Na2 Eu2 3.638(2) 5_666 ?
Na2 Eu2 3.638(2) 6_566 ?
Na2 O31 2.408(6) 2_656 ?
Na2 O12 2.512(7) 2_656 ?
Na2 O16 2.767(7) 5_666 ?
Na2 O16 2.767(7) 6_566 ?
Na2 O28 2.521(8) 5_666 ?
Na2 O28 2.521(8) 6_566 ?
Na2 Na1 4.182(6) 6_566 ?
Na2 Na1 4.182(6) 5_666 ?
O21 Na1 2.433(7) 2_655 ?
O10W H10A 0.9871 . ?
O10W H10B 0.9822 . ?
O2 Eu2 2.325(7) 5_666 ?
S2 O6 1.389(11) . ?
S2 O5 1.398(12) . ?
S2 O32 1.415(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
O20 Eu1 O22 133.5(2) 2_655 5_666 ?
O20 Eu1 C29 26.3(2) 2_655 2_655 ?
O20 Eu1 C17 144.9(2) 2_655 5_666 ?
O20 Eu1 C8 88.3(2) 2_655 7_656 ?
O1 Eu1 O20 128.0(2) . 2_655 ?
O1 Eu1 O4 71.7(2) . 7_656 ?
O1 Eu1 O22 73.6(2) . 5_666 ?
O1 Eu1 O3 124.2(2) . 7_656 ?
O1 Eu1 O23 84.2(3) . 5_666 ?
O1 Eu1 O8 148.6(3) . . ?
O1 Eu1 O19 79.9(2) . 2_655 ?
O1 Eu1 O14 83.1(3) . 5_666 ?
O1 Eu1 C29 102.8(3) . 2_655 ?
O1 Eu1 C17 81.3(3) . 5_666 ?
O1 Eu1 C8 97.5(3) . 7_656 ?
O4 Eu1 O20 108.3(2) 7_656 2_655 ?
O4 Eu1 O22 118.0(2) 7_656 5_666 ?
O4 Eu1 C29 94.7(2) 7_656 2_655 ?
O4 Eu1 C17 98.8(2) 7_656 5_666 ?
O4 Eu1 C8 26.4(2) 7_656 7_656 ?
O22 Eu1 C29 142.5(2) 5_666 2_655 ?
O22 Eu1 C17 26.0(2) 5_666 5_666 ?
O22 Eu1 C8 133.7(2) 5_666 7_656 ?
O3 Eu1 O20 72.9(2) 7_656 2_655 ?
O3 Eu1 O4 52.7(2) 7_656 7_656 ?
O3 Eu1 O22 134.1(2) 7_656 5_666 ?
O3 Eu1 O23 86.8(2) 7_656 5_666 ?
O3 Eu1 C29 79.6(2) 7_656 2_655 ?
O3 Eu1 C17 109.0(3) 7_656 5_666 ?
O3 Eu1 C8 26.7(3) 7_656 7_656 ?
O23 Eu1 O20 147.7(2) 5_666 2_655 ?
O23 Eu1 O4 76.2(2) 5_666 7_656 ?
O23 Eu1 O22 50.5(2) 5_666 5_666 ?
O23 Eu1 C29 166.4(3) 5_666 2_655 ?
O23 Eu1 C17 24.9(2) 5_666 5_666 ?
O23 Eu1 C8 83.8(2) 5_666 7_656 ?
O8 Eu1 O20 77.5(2) . 2_655 ?
O8 Eu1 O4 121.9(2) . 7_656 ?
O8 Eu1 O22 75.2(2) . 5_666 ?
O8 Eu1 O3 77.2(2) . 7_656 ?
O8 Eu1 O23 73.6(3) . 5_666 ?
O8 Eu1 O19 129.0(2) . 2_655 ?
O8 Eu1 C29 103.8(3) . 2_655 ?
O8 Eu1 C17 69.2(3) . 5_666 ?
O8 Eu1 C8 101.7(3) . 7_656 ?
O19 Eu1 O20 51.9(2) 2_655 2_655 ?
O19 Eu1 O4 76.0(2) 2_655 7_656 ?
O19 Eu1 O22 142.8(2) 2_655 5_666 ?
O19 Eu1 O3 82.5(2) 2_655 7_656 ?
O19 Eu1 O23 151.2(2) 2_655 5_666 ?
O19 Eu1 C29 25.9(3) 2_655 2_655 ?
O19 Eu1 C17 161.2(3) 2_655 5_666 ?
O19 Eu1 C8 74.7(2) 2_655 7_656 ?
O14 Eu1 O20 72.6(3) 5_666 2_655 ?
O14 Eu1 O4 148.6(3) 5_666 7_656 ?
O14 Eu1 O22 70.1(2) 5_666 5_666 ?
O14 Eu1 O3 144.9(3) 5_666 7_656 ?
O14 Eu1 O23 120.5(3) 5_666 5_666 ?
O14 Eu1 O8 89.3(3) 5_666 . ?
O14 Eu1 O19 81.4(3) 5_666 2_655 ?
O14 Eu1 C29 72.3(3) 5_666 2_655 ?
O14 Eu1 C17 95.6(3) 5_666 5_666 ?
O14 Eu1 C8 155.5(3) 5_666 7_656 ?
C29 Eu1 C17 166.5(3) 2_655 5_666 ?
C8 Eu1 C29 83.7(3) 7_656 2_655 ?
C8 Eu1 C17 108.7(3) 7_656 5_666 ?
O31 Eu2 Eu1 93.66(15) 5_666 5_666 ?
O31 Eu2 O16 74.8(2) 5_666 . ?
O31 Eu2 O22 78.8(2) 5_666 . ?
O31 Eu2 O15 127.4(2) 5_666 . ?
O31 Eu2 O27 114.7(2) 5_666 2_655 ?
O31 Eu2 O28 76.9(2) 5_666 2_655 ?
O31 Eu2 C21 94.6(3) 5_666 2_655 ?
O31 Eu2 Na2 40.72(15) 5_666 5_666 ?
O16 Eu2 Eu1 149.53(15) . 5_666 ?
O16 Eu2 C21 94.2(3) . 2_655 ?
O16 Eu2 Na2 49.34(16) . 5_666 ?
O22 Eu2 Eu1 31.17(14) . 5_666 ?
O22 Eu2 O16 153.5(2) . . ?
O22 Eu2 O27 76.6(2) . 2_655 ?
O22 Eu2 O28 103.8(2) . 2_655 ?
O22 Eu2 C21 88.9(3) . 2_655 ?
O22 Eu2 Na2 108.70(15) . 5_666 ?
O15 Eu2 Eu1 133.03(16) . 5_666 ?
O15 Eu2 O16 52.7(2) . . ?
O15 Eu2 O22 153.8(2) . . ?
O15 Eu2 O27 88.1(3) . 2_655 ?
O15 Eu2 O28 82.6(3) . 2_655 ?
O15 Eu2 C21 86.5(3) . 2_655 ?
O15 Eu2 Na2 93.61(16) . 5_666 ?
O27 Eu2 Eu1 94.75(17) 2_655 5_666 ?
O27 Eu2 O16 115.7(2) 2_655 . ?
O27 Eu2 C21 26.9(3) 2_655 2_655 ?
O27 Eu2 Na2 95.20(16) 2_655 5_666 ?
O13 Eu2 Eu1 70.16(18) . 5_666 ?
O13 Eu2 O31 81.1(2) . 5_666 ?
O13 Eu2 O16 80.1(2) . . ?
O13 Eu2 O22 94.8(2) . . ?
O13 Eu2 O15 92.4(3) . . ?
O13 Eu2 O27 159.5(2) . 2_655 ?
O13 Eu2 O28 147.6(2) . 2_655 ?
O13 Eu2 C21 173.6(3) . 2_655 ?
O13 Eu2 Na2 105.23(17) . 5_666 ?
O28 Eu2 Eu1 134.34(18) 2_655 5_666 ?
O28 Eu2 O16 71.3(2) 2_655 . ?
O28 Eu2 O27 52.8(2) 2_655 2_655 ?
O28 Eu2 C21 26.0(3) 2_655 2_655 ?
O28 Eu2 Na2 43.72(17) 2_655 5_666 ?
C21 Eu2 Eu1 115.0(2) 2_655 5_666 ?
C21 Eu2 Na2 68.5(2) 2_655 5_666 ?
Na2 Eu2 Eu1 132.53(2) 5_666 5_666 ?
O2 Eu2 Eu1 63.06(17) 5_666 5_666 ?
O2 Eu2 O31 155.8(2) 5_666 5_666 ?
O2 Eu2 O16 121.7(2) 5_666 . ?
O2 Eu2 O22 83.2(2) 5_666 . ?
O2 Eu2 O15 72.4(2) 5_666 . ?
O2 Eu2 O27 76.0(2) 5_666 2_655 ?
O2 Eu2 O13 84.6(2) 5_666 . ?
O2 Eu2 O28 123.4(2) 5_666 2_655 ?
O2 Eu2 C21 101.1(3) 5_666 2_655 ?
O2 Eu2 Na2 163.45(17) 5_666 5_666 ?
O10 S1 O8 109.8(4) . . ?
O10 S1 O9 114.9(5) . . ?
O10 S1 C9 106.5(4) . . ?
O8 S1 C9 102.7(4) . . ?
O9 S1 O8 114.0(5) . . ?
O9 S1 C9 107.9(5) . . ?
O26 S4 C23 108.9(7) . . ?
O24 S4 O26 109.1(10) . . ?
O24 S4 C23 107.2(7) . . ?
O25 S4 O26 110.5(10) . . ?
O25 S4 C23 98.3(10) . . ?
O25 S4 O24 121.8(11) . . ?
O17 S3 C31 107.4(8) . . ?
O17 S3 O30 109.5(10) . . ?
O30 S3 C31 99.3(8) . . ?
O18 S3 C31 111.8(7) . . ?
O18 S3 O17 116.8(9) . . ?
O18 S3 O30 110.7(8) . . ?
O18A S3 C31 109.1(16) . . ?
O18A S3 O30A 118.7(15) . . ?
O18A S3 O17A 111.0(14) . . ?
O30A S3 C31 103.7(16) . . ?
O30A S3 O17A 114.6(14) . . ?
O17A S3 C31 96.9(19) . . ?
Eu2 O31 Na2 99.7(2) 5_666 . ?
C12 O31 Eu2 149.1(6) . 5_666 ?
C12 O31 Na2 91.3(5) . . ?
C12 O12 Na1 149.4(6) . 5_666 ?
C12 O12 Na2 87.3(5) . . ?
Na1 O12 Na2 117.7(3) 5_666 . ?
Eu2 O16 Na2 86.0(2) . 5_666 ?
C25 O16 Eu2 88.8(5) . . ?
C25 O16 Na2 140.3(6) . 5_666 ?
C29 O20 Eu1 89.1(5) . 2_655 ?
C29 O20 Na1 140.1(6) . 2_655 ?
Na1 O20 Eu1 128.6(2) 2_655 2_655 ?
C1 O1 Eu1 150.2(6) . . ?
C8 O4 Eu1 91.3(5) . 7_656 ?
Eu2 O22 Eu1 120.9(2) . 5_666 ?
C17 O22 Eu1 87.4(5) . 5_666 ?
C17 O22 Eu2 144.0(6) . . ?
C8 O3 Eu1 93.1(6) . 7_656 ?
C25 O15 Eu2 96.2(6) . . ?
C17 O23 Eu1 98.6(5) . 5_666 ?
C21 O27 Eu2 92.1(6) . 2_655 ?
C16 O13 Eu2 129.5(7) . . ?
Eu2 O28 Na2 94.2(2) 2_655 5_666 ?
C21 O28 Eu2 94.5(6) . 2_655 ?
C21 O28 Na2 157.7(7) . 5_666 ?
S1 O10 Na1 136.0(5) . . ?
S1 O8 Eu1 165.8(5) . . ?
C29 O19 Eu1 97.0(5) . 2_655 ?
C16 O14 Eu1 169.6(7) . 5_666 ?
C10 C11 C13 118.1(8) . . ?
C10 C11 C12 119.5(8) . . ?
C13 C11 C12 122.3(8) . . ?
C13 C14 C15 120.5(8) . . ?
C13 C14 C16 121.8(8) . . ?
C15 C14 C16 117.5(8) . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.3(9) . . ?
C9 C10 H10 120.3 . . ?
C11 C13 H13 119.4 . . ?
C14 C13 C11 121.1(8) . . ?
C14 C13 H13 119.4 . . ?
O31 C12 C11 116.5(8) . . ?
O12 C12 O31 122.6(9) . . ?
O12 C12 C11 120.8(8) . . ?
O20 C29 Eu1 64.6(4) . 2_655 ?
O20 C29 C28 120.3(9) . . ?
O19 C29 Eu1 57.1(4) . 2_655 ?
O19 C29 O20 120.3(8) . . ?
O19 C29 C28 119.4(9) . . ?
C28 C29 Eu1 165.8(8) . 2_655 ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(9) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C7 122.3(11) . . ?
C7 C3 H3 118.8 . . ?
C19 C20 C21 118.8(9) . . ?
C22 C20 C19 119.5(10) . . ?
C22 C20 C21 121.6(9) . . ?
C14 C15 H15 120.9 . . ?
C9 C15 C14 118.1(8) . . ?
C9 C15 H15 120.9 . . ?
C10 C9 S1 117.9(7) . . ?
C15 C9 S1 119.3(7) . . ?
C15 C9 C10 122.7(8) . . ?
O22 C17 Eu1 66.6(4) . 5_666 ?
O22 C17 C18 117.7(8) . . ?
O23 C17 Eu1 56.5(4) . 5_666 ?
O23 C17 O22 121.4(8) . . ?
O23 C17 C18 120.9(9) . . ?
C18 C17 Eu1 165.1(7) . 5_666 ?
O16 C25 O15 122.2(10) . . ?
O16 C25 C26 120.9(8) . . ?
O15 C25 C26 116.9(9) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.8(10) . . ?
O27 C21 Eu2 61.0(5) . 2_655 ?
O27 C21 C20 118.9(9) . . ?
O28 C21 Eu2 59.5(5) . 2_655 ?
O28 C21 O27 120.0(9) . . ?
O28 C21 C20 121.0(9) . . ?
C20 C21 Eu2 170.7(8) . 2_655 ?
C3 C2 C1 120.8(10) . . ?
C3 C2 C4 120.2(10) . . ?
C4 C2 C1 118.9(9) . . ?
O1 C1 C2 115.1(9) . . ?
O2 C1 O1 125.9(9) . . ?
O2 C1 C2 119.0(9) . . ?
C19 C18 C17 121.3(9) . . ?
C19 C18 C24 119.0(9) . . ?
C24 C18 C17 119.6(9) . . ?
C27 C26 C25 120.6(9) . . ?
C32 C26 C25 118.8(9) . . ?
C32 C26 C27 120.5(10) . . ?
C3 C7 C8 120.3(10) . . ?
C6 C7 C3 118.9(10) . . ?
C6 C7 C8 120.8(9) . . ?
O4 C8 Eu1 62.3(4) . 7_656 ?
O4 C8 O3 121.1(8) . . ?
O4 C8 C7 119.0(8) . . ?
O3 C8 Eu1 60.3(5) . 7_656 ?
O3 C8 C7 119.9(9) . . ?
C7 C8 Eu1 166.6(7) . 7_656 ?
C27 C28 C29 121.9(9) . . ?
C27 C28 C30 118.3(9) . . ?
C30 C28 C29 119.9(10) . . ?
C18 C24 H24 119.7 . . ?
C23 C24 C18 120.5(10) . . ?
C23 C24 H24 119.7 . . ?
C20 C22 H22 120.6 . . ?
C20 C22 C23 118.9(10) . . ?
C23 C22 H22 120.6 . . ?
C28 C30 H30 120.2 . . ?
C31 C30 C28 119.5(10) . . ?
C31 C30 H30 120.2 . . ?
C26 C32 H32 120.1 . . ?
C26 C32 C31 119.7(10) . . ?
C31 C32 H32 120.1 . . ?
C24 C23 S4 119.6(10) . . ?
C24 C23 C22 121.3(11) . . ?
C22 C23 S4 118.9(9) . . ?
C7 C6 H6 120.7 . . ?
C7 C6 C5 118.5(10) . . ?
C5 C6 H6 120.7 . . ?
C2 C4 H4 121.5 . . ?
C2 C4 C5 117.0(10) . . ?
C5 C4 H4 121.5 . . ?
C30 C31 S3 118.5(9) . . ?
C32 C31 S3 120.2(8) . . ?
C32 C31 C30 121.2(10) . . ?
C6 C5 S2 117.5(8) . . ?
C4 C5 C6 122.6(11) . . ?
C4 C5 S2 119.7(8) . . ?
O12 Na1 O20 95.5(2) 5_666 2_655 ?
O12 Na1 Na1 96.75(17) 5_666 2_655 ?
O12 Na1 Na2 32.14(16) 5_666 5_666 ?
O12 Na1 O21 86.5(2) 5_666 . ?
O12 Na1 O21 82.3(2) 5_666 2_655 ?
O12 Na1 O10W 167.3(3) 5_666 . ?
O20 Na1 Na1 145.7(2) 2_655 2_655 ?
O20 Na1 Na2 119.94(18) 2_655 5_666 ?
O10 Na1 O12 107.0(2) . 5_666 ?
O10 Na1 O20 93.1(3) . 2_655 ?
O10 Na1 Na1 113.5(2) . 2_655 ?
O10 Na1 Na2 121.6(2) . 5_666 ?
O10 Na1 O21 155.2(3) . . ?
O10 Na1 O21 80.6(3) . 2_655 ?
O10 Na1 O10W 84.9(3) . . ?
Na1 Na1 Na2 64.79(6) 2_655 5_666 ?
O21 Na1 O20 172.4(3) 2_655 2_655 ?
O21 Na1 O20 106.4(2) . 2_655 ?
O21 Na1 Na1 41.90(16) 2_655 2_655 ?
O21 Na1 Na1 42.85(17) . 2_655 ?
O21 Na1 Na2 61.04(17) 2_655 5_666 ?
O21 Na1 Na2 61.15(17) . 5_666 ?
O21 Na1 O21 80.7(3) . 2_655 ?
O21 Na1 O10W 84.0(3) . . ?
O10W Na1 O20 79.2(3) . 2_655 ?
O10W Na1 Na1 81.9(2) . 2_655 ?
O10W Na1 Na2 143.1(3) . 5_666 ?
O10W Na1 O21 104.3(3) . 2_655 ?
Eu2 Na2 Eu2 134.87(15) 6_566 5_666 ?
Eu2 Na2 Na1 102.93(7) 6_566 6_566 ?
Eu2 Na2 Na1 102.93(7) 5_666 5_666 ?
Eu2 Na2 Na1 118.07(8) 6_566 5_666 ?
Eu2 Na2 Na1 118.07(8) 5_666 6_566 ?
O31 Na2 Eu2 39.55(15) 2_656 6_566 ?
O31 Na2 Eu2 127.44(19) 2_656 5_666 ?
O31 Na2 Eu2 39.54(14) . 5_666 ?
O31 Na2 Eu2 127.44(19) . 6_566 ?
O31 Na2 O31 155.4(4) 2_656 . ?
O31 Na2 O12 146.4(2) 2_656 . ?
O31 Na2 O12 53.78(19) 2_656 2_656 ?
O31 Na2 O12 53.78(19) . . ?
O31 Na2 O12 146.4(2) . 2_656 ?
O31 Na2 O16 116.5(2) 2_656 5_666 ?
O31 Na2 O16 70.2(2) . 5_666 ?
O31 Na2 O16 70.2(2) 2_656 6_566 ?
O31 Na2 O16 116.5(2) . 6_566 ?
O31 Na2 O28 86.4(2) 2_656 6_566 ?
O31 Na2 O28 86.4(2) . 5_666 ?
O31 Na2 O28 74.5(2) 2_656 5_666 ?
O31 Na2 O28 74.5(2) . 6_566 ?
O31 Na2 Na1 123.2(2) 2_656 5_666 ?
O31 Na2 Na1 80.66(18) . 5_666 ?
O31 Na2 Na1 123.2(2) . 6_566 ?
O31 Na2 Na1 80.66(18) 2_656 6_566 ?
O12 Na2 Eu2 86.08(13) 2_656 6_566 ?
O12 Na2 Eu2 120.34(13) 2_656 5_666 ?
O12 Na2 Eu2 120.34(13) . 6_566 ?
O12 Na2 Eu2 86.08(13) . 5_666 ?
O12 Na2 O12 110.6(3) 2_656 . ?
O12 Na2 O16 84.2(2) 2_656 6_566 ?
O12 Na2 O16 84.2(2) . 5_666 ?
O12 Na2 O16 79.2(2) . 6_566 ?
O12 Na2 O16 79.2(2) 2_656 5_666 ?
O12 Na2 O28 106.4(2) . 5_666 ?
O12 Na2 O28 127.0(2) . 6_566 ?
O12 Na2 O28 127.0(2) 2_656 5_666 ?
O12 Na2 O28 106.3(2) 2_656 6_566 ?
O12 Na2 Na1 80.49(19) . 6_566 ?
O12 Na2 Na1 30.20(16) . 5_666 ?
O12 Na2 Na1 30.20(16) 2_656 6_566 ?
O12 Na2 Na1 80.49(19) 2_656 5_666 ?
O16 Na2 Eu2 154.83(15) 6_566 5_666 ?
O16 Na2 Eu2 154.83(15) 5_666 6_566 ?
O16 Na2 Eu2 44.70(13) 5_666 5_666 ?
O16 Na2 Eu2 44.70(13) 6_566 6_566 ?
O16 Na2 O16 150.7(3) 5_666 6_566 ?
O16 Na2 Na1 79.70(17) 5_666 5_666 ?
O16 Na2 Na1 79.70(17) 6_566 6_566 ?
O16 Na2 Na1 73.80(17) 5_666 6_566 ?
O16 Na2 Na1 73.80(17) 6_566 5_666 ?
O28 Na2 Eu2 98.4(2) 5_666 5_666 ?
O28 Na2 Eu2 42.08(15) 5_666 6_566 ?
O28 Na2 Eu2 98.4(2) 6_566 6_566 ?
O28 Na2 Eu2 42.08(15) 6_566 5_666 ?
O28 Na2 O16 141.8(3) 6_566 6_566 ?
O28 Na2 O16 66.9(2) 6_566 5_666 ?
O28 Na2 O16 141.8(3) 5_666 5_666 ?
O28 Na2 O16 66.9(2) 5_666 6_566 ?
O28 Na2 O28 78.1(4) 5_666 6_566 ?
O28 Na2 Na1 143.40(17) 5_666 6_566 ?
O28 Na2 Na1 127.04(19) 6_566 6_566 ?
O28 Na2 Na1 127.04(18) 5_666 5_666 ?
O28 Na2 Na1 143.40(17) 6_566 5_666 ?
Na1 Na2 Na1 50.43(11) 6_566 5_666 ?
Na1 O21 Na1 95.3(2) . 2_655 ?
Na1 O10W H10A 115.1 . . ?
Na1 O10W H10B 113.9 . . ?
H10A O10W H10B 99.3 . . ?
C1 O2 Eu2 139.6(7) . 5_666 ?
O13 C16 O14 118.4(10) . . ?
O13 C16 C14 116.4(9) . . ?
O14 C16 C14 110.4(8) . . ?
O6 S2 C5 97.1(8) . . ?
O6 S2 O5 117.4(12) . . ?
O6 S2 O32 112.5(10) . . ?
O5 S2 C5 107.1(8) . . ?
O5 S2 O32 113.4(13) . . ?
O32 S2 C5 107.3(8) . . ?

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
Eu1 O20 C29 O19 13.1(9) 2_655 . . . ?
Eu1 O20 C29 C28 -164.9(9) 2_655 . . . ?
Eu1 O1 C1 C2 -171.5(10) . . . . ?
Eu1 O1 C1 O2 9(2) . . . . ?
Eu1 O4 C8 O3 13.6(8) 7_656 . . . ?
Eu1 O4 C8 C7 -164.8(8) 7_656 . . . ?
Eu1 O22 C17 O23 -14.3(10) 5_666 . . . ?
Eu1 O22 C17 C18 164.1(8) 5_666 . . . ?
Eu1 O3 C8 O4 -13.8(9) 7_656 . . . ?
Eu1 O3 C8 C7 164.6(8) 7_656 . . . ?
Eu1 O23 C17 O22 15.8(11) 5_666 . . . ?
Eu1 O23 C17 C18 -162.6(8) 5_666 . . . ?
Eu1 O19 C29 O20 -14.1(10) 2_655 . . . ?
Eu1 O19 C29 C28 163.9(9) 2_655 . . . ?
Eu1 O14 C16 O13 31(5) 5_666 . . . ?
Eu1 O14 C16 C14 169(4) 5_666 . . . ?
Eu1 C29 C28 C27 -109(3) 2_655 . . . ?
Eu1 C29 C28 C30 72(3) 2_655 . . . ?
Eu1 C17 C18 C19 92(3) 5_666 . . . ?
Eu1 C17 C18 C24 -86(3) 5_666 . . . ?
Eu2 O31 C12 O12 -87.8(13) 5_666 . . . ?
Eu2 O31 C12 C11 94.5(12) 5_666 . . . ?
Eu2 O16 C25 O15 2.4(10) . . . . ?
Eu2 O16 C25 C26 -177.1(9) . . . . ?
Eu2 O22 C17 Eu1 144.1(9) . . . 5_666 ?
Eu2 O22 C17 O23 129.8(9) . . . . ?
Eu2 O22 C17 C18 -51.8(14) . . . . ?
Eu2 O15 C25 O16 -2.6(10) . . . . ?
Eu2 O15 C25 C26 176.9(8) . . . . ?
Eu2 O27 C21 O28 7.3(10) 2_655 . . . ?
Eu2 O27 C21 C20 -169.4(8) 2_655 . . . ?
Eu2 O13 C16 O14 12.1(14) . . . . ?
Eu2 O13 C16 C14 -123.1(8) . . . . ?
Eu2 O28 C21 O27 -7.4(10) 2_655 . . . ?
Eu2 O28 C21 C20 169.2(9) 2_655 . . . ?
O16 C25 C26 C27 -20.0(17) . . . . ?
O16 C25 C26 C32 156.9(11) . . . . ?
O20 C29 C28 C27 -1.9(17) . . . . ?
O20 C29 C28 C30 178.2(10) . . . . ?
O1 C1 O2 Eu2 17.4(19) . . . 5_666 ?
O22 C17 C18 C19 -10.9(15) . . . . ?
O22 C17 C18 C24 171.2(11) . . . . ?
O15 C25 C26 C27 160.4(11) . . . . ?
O15 C25 C26 C32 -22.6(16) . . . . ?
O23 C17 C18 C19 167.5(10) . . . . ?
O23 C17 C18 C24 -10.4(16) . . . . ?
O10 S1 O8 Eu1 38.7(19) . . . . ?
O10 S1 C9 C10 -151.3(8) . . . . ?
O10 S1 C9 C15 29.7(9) . . . . ?
O8 S1 O10 Na1 -34.8(7) . . . . ?
O8 S1 C9 C10 -35.9(9) . . . . ?
O8 S1 C9 C15 145.1(8) . . . . ?
O19 C29 C28 C27 -179.9(11) . . . . ?
O19 C29 C28 C30 0.2(17) . . . . ?
C11 C10 C9 S1 -177.0(7) . . . . ?
C11 C10 C9 C15 2.0(15) . . . . ?
C14 C15 C9 S1 176.0(6) . . . . ?
C14 C15 C9 C10 -2.9(14) . . . . ?
O9 S1 O10 Na1 -164.8(6) . . . . ?
O9 S1 O8 Eu1 169.2(17) . . . . ?
O9 S1 C9 C10 84.9(9) . . . . ?
O9 S1 C9 C15 -94.1(9) . . . . ?
C10 C11 C13 C14 -3.7(12) . . . . ?
C10 C11 C12 O31 5.5(12) . . . . ?
C10 C11 C12 O12 -172.2(9) . . . . ?
C13 C11 C10 C9 1.4(13) . . . . ?
C13 C11 C12 O31 -175.6(8) . . . . ?
C13 C11 C12 O12 6.6(13) . . . . ?
C13 C14 C15 C9 0.6(13) . . . . ?
C13 C14 C16 O13 162.8(9) . . . . ?
C13 C14 C16 O14 24.2(13) . . . . ?
C12 C11 C10 C9 -179.8(8) . . . . ?
C12 C11 C13 C14 177.5(8) . . . . ?
C29 C28 C30 C31 178.2(11) . . . . ?
C19 C20 C21 O27 177.2(10) . . . . ?
C19 C20 C21 O28 0.6(16) . . . . ?
C19 C20 C22 C23 0(2) . . . . ?
C19 C18 C24 C23 4(2) . . . . ?
C3 C2 C1 O1 4.1(17) . . . . ?
C3 C2 C1 O2 -176.5(11) . . . . ?
C3 C2 C4 C5 4(2) . . . . ?
C3 C7 C8 Eu1 -80(4) . . . 7_656 ?
C3 C7 C8 O4 11.9(16) . . . . ?
C3 C7 C8 O3 -166.5(11) . . . . ?
C3 C7 C6 C5 7(2) . . . . ?
C20 C19 C18 C17 176.5(10) . . . . ?
C20 C19 C18 C24 -5.5(17) . . . . ?
C20 C22 C23 S4 -178.1(11) . . . . ?
C20 C22 C23 C24 -2(2) . . . . ?
C15 C14 C13 C11 2.8(12) . . . . ?
C15 C14 C16 O13 -22.4(13) . . . . ?
C15 C14 C16 O14 -161.0(8) . . . . ?
C9 S1 O10 Na1 75.7(6) . . . . ?
C9 S1 O8 Eu1 -74.4(18) . . . . ?
C17 C18 C24 C23 -178.0(13) . . . . ?
C25 C26 C32 C31 -177.3(11) . . . . ?
C27 C26 C32 C31 0(2) . . . . ?
C27 C28 C30 C31 -1.7(19) . . . . ?
C21 C20 C22 C23 178.7(12) . . . . ?
C2 C3 C7 C8 176.5(11) . . . . ?
C2 C3 C7 C6 -1(2) . . . . ?
C2 C1 O2 Eu2 -161.9(8) . . . 5_666 ?
C2 C4 C5 C6 1(2) . . . . ?
C2 C4 C5 S2 176.3(11) . . . . ?
C1 C2 C4 C5 -178.6(12) . . . . ?
C18 C19 C20 C21 -175.1(10) . . . . ?
C18 C19 C20 C22 3.3(17) . . . . ?
C18 C24 C23 S4 175.9(11) . . . . ?
C18 C24 C23 C22 0(2) . . . . ?
C26 C27 C28 C29 -179.5(11) . . . . ?
C26 C27 C28 C30 0.5(19) . . . . ?
C26 C32 C31 S3 -177.1(10) . . . . ?
C26 C32 C31 C30 -1(2) . . . . ?
C7 C3 C2 C1 178.5(12) . . . . ?
C7 C3 C2 C4 -5(2) . . . . ?
C7 C6 C5 C4 -7(2) . . . . ?
C7 C6 C5 S2 177.9(11) . . . . ?
C8 C7 C6 C5 -171.1(11) . . . . ?
C28 C27 C26 C25 177.5(11) . . . . ?
C28 C27 C26 C32 1(2) . . . . ?
C28 C30 C31 S3 178.2(10) . . . . ?
C28 C30 C31 C32 2(2) . . . . ?
C22 C20 C21 O27 -1.2(17) . . . . ?
C22 C20 C21 O28 -177.8(12) . . . . ?
O26 S4 C23 C24 -149.6(14) . . . . ?
O26 S4 C23 C22 26.8(17) . . . . ?
C6 C7 C8 Eu1 98(3) . . . 7_656 ?
C6 C7 C8 O4 -170.4(11) . . . . ?
C6 C7 C8 O3 11.2(17) . . . . ?
C6 C5 S2 O6 -103.6(12) . . . . ?
C6 C5 S2 O5 18.0(17) . . . . ?
C6 C5 S2 O32 140.1(13) . . . . ?
O24 S4 C23 C24 -31.7(17) . . . . ?
O24 S4 C23 C22 144.6(14) . . . . ?
C4 C2 C1 O1 -172.8(11) . . . . ?
C4 C2 C1 O2 6.5(18) . . . . ?
C4 C5 S2 O6 81.1(13) . . . . ?
C4 C5 S2 O5 -157.4(15) . . . . ?
C4 C5 S2 O32 -35.2(16) . . . . ?
O25 S4 C23 C24 95.3(16) . . . . ?
O25 S4 C23 C22 -88.3(15) . . . . ?
Na1 O12 C12 O31 123.8(11) 5_666 . . . ?
Na1 O12 C12 C11 -58.6(15) 5_666 . . . ?
Na1 O20 C29 Eu1 -162.5(9) 2_655 . . 2_655 ?
Na1 O20 C29 O19 -149.4(7) 2_655 . . . ?
Na1 O20 C29 C28 32.6(15) 2_655 . . . ?
Na2 O31 C12 O12 23.7(9) . . . . ?
Na2 O31 C12 C11 -154.0(7) . . . . ?
Na2 O12 C12 O31 -22.7(8) . . . . ?
Na2 O12 C12 C11 155.0(8) . . . . ?
Na2 O16 C25 O15 -79.8(12) 5_666 . . . ?
Na2 O16 C25 C26 100.7(12) 5_666 . . . ?
Na2 O28 C21 Eu2 -112.7(17) 5_666 . . 2_655 ?
Na2 O28 C21 O27 -120.1(15) 5_666 . . . ?
Na2 O28 C21 C20 56(2) 5_666 . . . ?
C16 C14 C13 C11 177.4(8) . . . . ?
C16 C14 C15 C9 -174.3(8) . . . . ?
O17 S3 C31 C30 -161.1(13) . . . . ?
O17 S3 C31 C32 15.1(15) . . . . ?
O30 S3 C31 C30 84.9(13) . . . . ?
O30 S3 C31 C32 -98.8(13) . . . . ?
O18 S3 C31 C30 -31.9(15) . . . . ?
O18 S3 C31 C32 144.4(13) . . . . ?
O18A S3 C31 C30 36(2) . . . . ?
O18A S3 C31 C32 -148.1(19) . . . . ?
O30A S3 C31 C30 163.1(18) . . . . ?
O30A S3 C31 C32 -20.6(19) . . . . ?
O17A S3 C31 C30 -79.4(18) . . . . ?
O17A S3 C31 C32 96.8(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.821 -0.007 -0.851 6374.2 1918.0 '10 C2H8N,34 H3O,52 H2O,4 CH3OH,8 C4H9NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 0.8
_olex2_date_sample_data_collection 2021-07-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.072
_oxdiff_exptl_absorpt_empirical_full_min 0.522

# start Validation Reply Form
_vrf_PLAT430_FUT-2-Eu            
;
PROBLEM:  Short Inter D...A Contact O5 ..O7 . 2.60 Ang.  
                 Short Inter D...A Contact O10 ..O11 . 2.64 Ang.
RESPONSE:  Atoms form a hydrogen bonded network of water
molecules in the pore of the framework. (Ref: Chem. Commun., 2016, 52, 
7486-7489)
;
_vrf_PLAT973_FUT-2-Eu            
;
PROBLEM: Check Calcd Positive Resid. Density on Eu1 2.40 eA-3 
RESPONSE:  The above-mentioned Alert results from unresolved electron
density close to the Eu atom. This is mainly caused by side-peaks arising 
from this heavy element and is a result of issues in crystal quality. Despite 
several attempts, not been able to obtain higher quality crystals of this 
complex.
;
_vrf_PLAT971_FUT-2-Eu            
;
PROBLEM:  Check Calcd Resid. Dens. 0.47Ang From Eu2 3.59 eA-3
                 Check Calcd Resid. Dens.  0.40Ang From Eu2 3.31 eA-3
                 Check Calcd Resid. Dens.  1.48Ang From O11 2.67 eA-3 
RESPONSE:  For unresolved electron density close to the Eu atom. This is 
mainly caused by side-peaks arising from this heavy element and is a 
result of issues in crystal quality. Despite several attempts, not been able 
to obtain higher quality crystals of this complex.
For unresolved electron density close to the O11 atom, Q2 is located 
at (0.544, 0.280, 0.160) with nearest non-H atom O11 at 1.55 angstroms. 
Such residual density may be an effect of twinning (that has no been 
identifed) or problems related to absorption (Absorption correction: 
Multi-scan fromsymmetry-related measurements using Sortav 
(Blessing 1995)).
;
_vrf_PLAT306_FUT-2-Eu            
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?) ....... O7 Check
RESPONSE:  The hydrogen atoms of the water molecules could not be
directly located from the difference Fourier maps because of the presence 
of too many heavy atoms in the structures. (Ref: Dalton Trans., 2015,44, 
733-738.)
;
# end Validation Reply For

####################################################################### 
# 
# 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_FUT-2-Sm
_database_code_depnum_ccdc_archive 'CCDC 2340670'
loop_
_audit_author_name
_audit_author_address
'Lizhen Liu'
;Fujian University of Technology
China
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H14 Na1.5 O30 S4 Sm2, 0.5(H2 O)'
_chemical_formula_sum            'C32 H15 Na1.50 O30.50 S4 Sm2'
_chemical_formula_weight         1350.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Na Na 0.1353 0.1239 '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'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   24.1627(12)
_cell_length_b                   28.0873(12)
_cell_length_c                   22.9131(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.693(4)
_cell_angle_gamma                90
_cell_volume                     15371.7(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12707
_cell_measurement_temperature    299.58(10)
_cell_measurement_theta_max      74.1240
_cell_measurement_theta_min      2.3760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5244
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            79131
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.58(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -36.00   0.50    0.15    -- -104.50  61.00 -30.00   58
  2  ω    -21.00  30.00   0.50    0.05    --  -45.83  19.00  30.00  102
  3  ω    -21.00  29.00   0.50    0.05    --  -45.83  19.00 -30.00  100
  4  ω     37.00  87.00   0.50    0.15    --  108.75 -95.00-180.00  100
  5  ω     37.00 102.00   0.50    0.15    --  108.75 -95.00 -90.00  130
  6  ω     63.00 105.00   0.50    0.15    --  108.75 -94.00-152.00   84
  7  ω     53.00  79.00   0.50    0.15    --  108.75-125.00 -30.00   52
  8  ω     40.00  68.00   0.50    0.15    --  108.75 -95.00  30.00   56
  9  ω     80.00 105.00   0.50    0.15    --  108.75 -95.00   0.00   50
 10  ω    -21.00  78.00   0.50    0.05    --   45.83 -94.00-152.00  198
 11  ω     53.00  78.00   0.50    0.15    --  108.75 -81.00-129.03   50
 12  ω     82.00 108.00   0.50    0.15    --  108.75 -81.00-129.03   52
 13  ω     82.00 108.00   0.50    0.15    --  108.75 -81.00-147.90   52
 14  ω     36.00  65.00   0.50    0.15    --  108.75 -81.00-147.90   58
 15  ω     66.00 109.00   0.50    0.15    --  108.75 -77.00-120.00   86
 16  ω     38.00  67.00   0.50    0.15    --  108.75 -61.00 -90.00   58
 17  ω     36.00  74.00   0.50    0.15    --  108.75 -61.00 -60.00   76
 18  ω     37.00  62.00   0.50    0.15    --  108.75 -61.00-120.00   50
 19  ω     38.00  63.00   0.50    0.15    --  108.75 -61.00-150.00   50
 20  ω     45.00  87.00   0.50    0.15    --  108.75 -77.00   0.00   84
 21  ω     43.00  73.00   0.50    0.15    --  108.75 -61.00   0.00   60
 22  ω     37.00  63.00   0.50    0.15    --  108.75 -61.00  30.00   52
 23  ω     37.00  64.00   0.50    0.15    --  108.75 -59.00 102.61   54
 24  ω     43.00  68.00   0.50    0.15    --  108.75 -69.00 148.66   50
 25  ω    -29.00  28.00   0.50    0.05    --   45.83 -19.00  90.00  114
 26  ω     56.00  94.00   0.50    0.15    --  108.75  -1.00-148.90   76
 27  ω    116.00 174.00   0.50    0.15    --  108.75  -1.00-148.90  116
 28  ω    142.00 169.00   0.50    0.15    --  108.75  30.00-120.00   54
 29  ω    142.00 176.00   0.50    0.15    --  108.75  60.00-130.81   68
 30  ω    140.00 165.00   0.50    0.15    --  108.75  77.00-120.00   50
 31  ω     85.00 136.00   0.50    0.15    --  108.75  77.00-120.00  102
 32  ω    101.00 127.00   0.50    0.15    --  108.75  60.00-130.81   52
 33  ω    103.00 129.00   0.50    0.15    --  108.75  30.00 -60.00   52
 34  ω     94.00 145.00   0.50    0.15    --  108.75  45.00   0.00  102
 35  ω    126.00 177.00   0.50    0.15    --  108.75  45.00  30.00  102
 36  ω    120.00 176.00   0.50    0.15    --  108.75  61.00  60.00  112
 37  ω    148.00 175.00   0.50    0.15    --  108.75  61.00 120.00   54
 38  ω     94.00 138.00   0.50    0.15    --  108.75  30.00-120.00   88
 39  ω    134.00 159.00   0.50    0.15    --  108.75  94.00 -41.00   50
 40  ω     -7.00  21.00   0.50    0.05    --  -45.83  94.00 -41.00   56
 41  ω     81.00 113.00   0.50    0.15    --  108.75 125.00  90.00   64
 42  ω    138.00 168.00   0.50    0.15    --  108.75 125.00  90.00   60
 43  ω    -69.00 -22.00   0.50    0.05    --  -45.83  94.00 -41.00   94
 44  ω    -92.00 -67.00   0.50    0.15    -- -104.50  94.00 -41.00   50
 45  ω   -115.00 -90.00   0.50    0.15    -- -104.50 -53.00 -94.52   50
 46  ω   -127.00 -89.00   0.50    0.15    -- -104.50 -94.00-152.00   76
 47  ω   -160.00-134.00   0.50    0.15    -- -104.50 -53.00 -94.52   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0619521000
_diffrn_orient_matrix_UB_12      0.0048512000
_diffrn_orient_matrix_UB_13      -0.0077808000
_diffrn_orient_matrix_UB_21      -0.0113103000
_diffrn_orient_matrix_UB_22      0.0509100000
_diffrn_orient_matrix_UB_23      -0.0239522000
_diffrn_orient_matrix_UB_31      0.0138018000
_diffrn_orient_matrix_UB_32      0.0198284000
_diffrn_orient_matrix_UB_33      0.0632302000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10772
_reflns_number_total             13708
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.686
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         13708
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0863
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1716P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2496
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Restrained distances
 O18-O16
 2.327 with sigma of 0.02
 S2-O10 = S2-O30
 1.43 with sigma of 0.02
 S2-O30
 1.45 with sigma of 0.01
 S2-O10
 1.45 with sigma of 0.01
 S3-O18
 1.42 with sigma of 0.02
 S3-O16
 1.4 with sigma of 0.02
 O16-O18
 2.373 with sigma of 0.02
 S3-O17
 1.42 with sigma of 0.02
 O17-O18
 2.346 with sigma of 0.02
 O16-O17
 2.253 with sigma of 0.02
 O18-O17
 2.353 with sigma of 0.02
 O1W-O9
 2.8 with sigma of 0.02
 C8-C6
 1.45 with sigma of 0.01
 S4-O24
 1.42 with sigma of 0.01
 S3-O18 = S3-O17 = S3-O16
 1.42 with sigma of 0.02
 S3-O17 = S3-O18 = S3-O16
 1.45 with sigma of 0.01
 S3-O16 = S3-O17 = S3-O18
 1.47 with sigma of 0.01
 S2-C28
 1.8 with sigma of 0.02
 O30-O11
 2.35 with sigma of 0.02
 O30-O10
 2.35 with sigma of 0.02
 O10-O11
 2.35 with sigma of 0.02
 O17A-O16A
 2.4 with sigma of 0.02
 S3-O16A = S3-O18A = S3-O17A
 1.43 with sigma of 0.02
 O16A-O18A
 2.4 with sigma of 0.02
 O18A-O17A
 2.4 with sigma of 0.02
 S2-O30A = S2-O11A = S2-O10A
 1.43 with sigma of 0.02
 O10A-O30A
 2.4 with sigma of 0.02
 O10A-O11A
 2.4 with sigma of 0.02
 O30A-O11A
 2.4 with sigma of 0.02
 C32-C30
 1.5 with sigma of 0.01
 S3-O16 \\sim S3-O16A
 with sigma of 0.02
 S3-O18 \\sim S3-O18A
 with sigma of 0.02
 S3-O17 \\sim S3-O17A
 with sigma of 0.02
 S2-O30 \\sim S2-O30A
 with sigma of 0.02
 S2-O10 \\sim S2-O10A
 with sigma of 0.02
 S2-O11 \\sim S2-O11A
 with sigma of 0.02
3. Rigid bond restraints
 S2, C28, C27, C26, C31, C30, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O16, S3, O18, O17, C12, C11, C13, C14, C15, C10, C9, O21, O22, O19, C16, O20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
S2 \\sim C28 \\sim C27 \\sim C26 \\sim C31 \\sim C30 \\sim C29: within 1.7A
with sigma of 0.0001 and sigma for terminal atoms of 0.0002 within 1.7A
S2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
O16 \\sim S3 \\sim O18 \\sim O17 \\sim C12 \\sim C11 \\sim C10 \\sim C15 \\sim
C14 \\sim C13 \\sim C16 \\sim O20 \\sim O19 \\sim O21 \\sim C9 \\sim O22:
within 1.7A with sigma of 0.0001 and sigma for terminal atoms of 0.0002 within
1.7A
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C26 \\sim C27: within 1.7A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 1.7A
O30 \\sim O11 \\sim O10 \\sim S2 \\sim C28 \\sim C29 \\sim C27 \\sim C26 \\sim
C30 \\sim C31: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
O16A \\sim O16 \\sim O18A \\sim O18 \\sim O17A \\sim O17: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
O11A \\sim O30 \\sim O30A \\sim O10 \\sim O10A \\sim O11: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O30) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O25) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O18A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O30A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O18(0.75) O16(0.75) O17(0.75) O9(0.5) H9A(0.5) H9B(0.5) O10(0.5)
 O30(0.5) O11(0.5) O18A(0.25) O16A(0.25) O17A(0.25) O30A(0.5) O10A(0.5)
 O11A(0.5)
6.a Riding coordinates:
 O1W(H1WA,H1WB), O9(H9A,H9B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C15(H15), C31(H31), C19(H19), C7(H7), C24(H24), C22(H22),
 C13(H13), C29(H29), C11(H11), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.38749(2) 0.40457(2) 0.32172(2) 0.03640(17) Uani 1 1 d . . . . .
Sm2 Sm 0.38725(2) 0.34096(2) 0.50109(2) 0.03656(17) Uani 1 1 d . . . . .
S1 S 0.45993(12) 0.63409(9) 0.44243(10) 0.0533(6) Uani 1 1 d . . . . .
Na2 Na 0.5000 0.54670(19) 0.7500 0.0515(13) Uani 1 2 d S T P . .
Na1 Na 0.47359(19) 0.41132(14) 0.67213(16) 0.0528(9) Uani 1 1 d . . . . .
S4 S 0.4342(3) 0.16585(15) 0.1594(3) 0.130(2) Uani 1 1 d D . . . .
O22 O 0.3045(4) 0.3696(3) 0.3401(3) 0.0696(4) Uani 1 1 d . U . . .
O4 O 0.5218(3) 0.5625(2) 0.6521(2) 0.0430(15) Uani 1 1 d . . . . .
O13 O 0.3903(3) 0.6059(3) 0.0959(3) 0.0519(16) Uani 1 1 d . . . . .
O15 O 0.3888(3) 0.4797(3) 0.2568(3) 0.0530(17) Uani 1 1 d . . . . .
O20 O 0.1622(4) 0.2352(3) 0.4796(3) 0.0695(4) Uani 1 1 d . U . . .
O19 O 0.0916(4) 0.2128(3) 0.4116(3) 0.0695(4) Uani 1 1 d . U . . .
O5 O 0.4774(3) 0.4946(2) 0.6598(3) 0.0512(17) Uani 1 1 d . . . . .
O28 O 0.5707(3) 0.3485(2) 0.1006(3) 0.0444(15) Uani 1 1 d . . . . .
S3 S 0.1139(2) 0.3054(2) 0.21225(18) 0.1166(9) Uani 1 1 d D U . . .
O29 O 0.5653(3) 0.2804(3) 0.0545(3) 0.0561(18) Uani 1 1 d . . . . .
O21 O 0.3130(4) 0.3308(3) 0.4257(3) 0.0696(4) Uani 1 1 d . U . . .
O26 O 0.3835(3) 0.3279(3) 0.2679(3) 0.0595(19) Uani 1 1 d . . . . .
O8 O 0.4373(3) 0.4267(3) 0.7627(3) 0.0564(18) Uani 1 1 d . . . . .
O27 O 0.4336(3) 0.3844(2) 0.2361(3) 0.0494(16) Uani 1 1 d . . . . .
O2 O 0.5155(3) 0.6489(3) 0.4674(3) 0.060(2) Uani 1 1 d . . . . .
O1 O 0.4567(4) 0.6234(3) 0.3816(3) 0.070(2) Uani 1 1 d . . . . .
O14 O 0.3146(3) 0.4335(3) 0.2478(4) 0.066(2) Uani 1 1 d . . . . .
O12 O 0.3102(4) 0.6324(3) 0.0509(3) 0.065(2) Uani 1 1 d . . . . .
O6 O 0.3677(4) 0.4645(3) 0.3884(3) 0.065(2) Uani 1 1 d . . . . .
C5 C 0.4203(4) 0.5442(3) 0.4474(4) 0.0374(18) Uani 1 1 d . . . . .
H5 H 0.4055 0.5483 0.4078 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4718(4) 0.5756(3) 0.5374(4) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.4912 0.6009 0.5570 0.047 Uiso 1 1 calc R U . . .
O1W O 0.4609(5) 0.3280(3) 0.6914(4) 0.084(3) Uani 1 1 d D . . . .
H1WA H 0.4474 0.3229 0.7230 0.100 Uiso 1 1 d R U . . .
H1WB H 0.4907 0.3120 0.6912 0.100 Uiso 1 1 d R U . . .
C15 C 0.2078(6) 0.2902(5) 0.3988(5) 0.0696(4) Uani 1 1 d . U . . .
H15 H 0.2288 0.2837 0.4354 0.084 Uiso 1 1 calc R U . . .
C4 C 0.4509(4) 0.5798(3) 0.4783(4) 0.042(2) Uani 1 1 d . . . . .
C16 C 0.1349(6) 0.2386(5) 0.4279(5) 0.0696(4) Uani 1 1 d . U . . .
O7 O 0.3821(4) 0.4213(3) 0.4695(3) 0.067(2) Uani 1 1 d . . . . .
C31 C 0.3362(7) 0.5373(5) 0.1592(6) 0.0814(6) Uani 1 1 d . U . . .
H31 H 0.3751 0.5383 0.1664 0.098 Uiso 1 1 calc R U . . .
C19 C 0.4798(5) 0.3237(4) 0.1602(4) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.4893 0.3557 0.1602 0.060 Uiso 1 1 calc R U . . .
C32 C 0.3388(4) 0.6051(3) 0.0867(4) 0.046(2) Uani 1 1 d D . . . .
C14 C 0.1564(6) 0.2709(5) 0.3846(5) 0.0696(4) Uani 1 1 d . U . . .
O3 O 0.4175(5) 0.6666(4) 0.4521(6) 0.106(4) Uani 1 1 d . . . . .
C18 C 0.4412(4) 0.3075(4) 0.1944(4) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.2876(6) 0.3413(5) 0.3758(5) 0.0696(4) Uani 1 1 d . U . . .
C6 C 0.4116(3) 0.5006(3) 0.4775(3) 0.0392(19) Uani 1 1 d D . . . .
C1 C 0.4895(4) 0.5302(3) 0.6297(3) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.4646(4) 0.5349(3) 0.5671(4) 0.0365(18) Uani 1 1 d . . . . .
C10 C 0.2300(6) 0.3199(5) 0.3588(5) 0.0696(4) Uani 1 1 d . U . . .
C20 C 0.5048(5) 0.2910(3) 0.1253(4) 0.048(2) Uani 1 1 d . . . . .
C17 C 0.4187(5) 0.3417(3) 0.2337(4) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.3405(5) 0.4723(3) 0.2337(4) 0.050(2) Uani 1 1 d . . . . .
C26 C 0.3091(6) 0.5043(5) 0.1874(6) 0.0814(6) Uani 1 1 d . U . . .
C7 C 0.4323(4) 0.4982(3) 0.5357(4) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.4249 0.4710 0.5563 0.050 Uiso 1 1 calc R U . . .
C30 C 0.3081(6) 0.5697(5) 0.1202(6) 0.0814(6) Uani 1 1 d D U . . .
C21 C 0.5492(5) 0.3068(3) 0.0918(4) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.3777(5) 0.4617(3) 0.4438(3) 0.052(3) Uani 1 1 d D U . . .
C24 C 0.4274(6) 0.2584(4) 0.1935(6) 0.072(4) Uani 1 1 d . . . . .
H24 H 0.4025 0.2474 0.2176 0.087 Uiso 1 1 calc R U . . .
C22 C 0.4900(7) 0.2422(4) 0.1256(6) 0.083(5) Uani 1 1 d . . . . .
H22 H 0.5073 0.2203 0.1039 0.100 Uiso 1 1 calc R U . . .
C13 C 0.1256(6) 0.2764(5) 0.3300(5) 0.0696(4) Uani 1 1 d . U . . .
H13 H 0.0895 0.2641 0.3214 0.084 Uiso 1 1 calc R U . . .
C29 C 0.2483(6) 0.5676(5) 0.1110(6) 0.0814(6) Uani 1 1 d . U . . .
H29 H 0.2284 0.5899 0.0861 0.098 Uiso 1 1 calc R U . . .
O23 O 0.4827(8) 0.1414(6) 0.1514(9) 0.159(6) Uani 1 1 d . U . . .
O25 O 0.4135(9) 0.1550(6) 0.2121(9) 0.167(7) Uani 1 1 d . U . . .
C11 C 0.2001(6) 0.3284(5) 0.3042(5) 0.0696(4) Uani 1 1 d . U . . .
H11 H 0.2120 0.3515 0.2797 0.084 Uiso 1 1 calc R U . . .
C27 C 0.2510(6) 0.5041(5) 0.1778(6) 0.0814(6) Uani 1 1 d . U . . .
H27 H 0.2321 0.4829 0.1990 0.098 Uiso 1 1 calc R U . . .
C23 C 0.4497(8) 0.2273(6) 0.1584(7) 0.094(5) Uani 1 1 d . . . . .
C12 C 0.1511(6) 0.3021(5) 0.2855(5) 0.0697(4) Uani 1 1 d . U . . .
C28 C 0.2200(5) 0.5350(5) 0.1370(6) 0.0814(6) Uani 1 1 d D U . . .
O18 O 0.0885(6) 0.3462(4) 0.2346(5) 0.1164(9) Uani 0.75 1 d D U P A 1
O16 O 0.1504(5) 0.3165(6) 0.1712(5) 0.1164(9) Uani 0.75 1 d D U P A 1
O24 O 0.3909(9) 0.1627(8) 0.1110(9) 0.206(10) Uani 1 1 d D U . . .
O17 O 0.0793(6) 0.2645(4) 0.1993(6) 0.1165(9) Uani 0.75 1 d D U P A 1
S2 S 0.1453(3) 0.5407(3) 0.1360(3) 0.1382(18) Uani 1 1 d D U . . .
O9 O 0.4344(5) 0.3180(5) 0.7963(4) 0.037(3) Uani 0.5 1 d D . P . .
H9A H 0.4231 0.2905 0.8042 0.045 Uiso 0.5 1 d R U P . .
H9B H 0.4156 0.3404 0.8090 0.045 Uiso 0.5 1 d R U P . .
O10 O 0.1285(10) 0.4931(5) 0.1497(11) 0.113(6) Uani 0.5 1 d D U P B 1
O30 O 0.1251(10) 0.5525(8) 0.0757(5) 0.108(5) Uani 0.5 1 d D U P B 1
O11 O 0.1322(13) 0.5751(8) 0.1753(10) 0.144(6) Uani 0.5 1 d D U P B 1
O18A O 0.1349(15) 0.3530(8) 0.2006(17) 0.110(7) Uani 0.25 1 d D U P A 2
O16A O 0.1366(15) 0.2683(10) 0.1836(16) 0.113(7) Uani 0.25 1 d D U P A 2
O17A O 0.0557(6) 0.3095(13) 0.2153(12) 0.109(7) Uani 0.25 1 d D U P A 2
O30A O 0.1498(7) 0.5096(6) 0.0902(7) 0.091(5) Uani 0.5 1 d D U P B 2
O10A O 0.1295(12) 0.5182(10) 0.1882(9) 0.142(7) Uani 0.5 1 d D U P B 2
O11A O 0.1229(13) 0.5857(6) 0.1202(13) 0.145(7) Uani 0.5 1 d D U P B 2


_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
Sm1 Na2 3.649(2) 5_666 ?
Sm1 O22 2.328(8) . ?
Sm1 O4 2.370(6) 5_666 ?
Sm1 O15 2.586(6) . ?
Sm1 O28 2.475(6) 2_655 ?
Sm1 O26 2.476(7) . ?
Sm1 O27 2.465(6) . ?
Sm1 O14 2.393(8) . ?
Sm1 O6 2.371(7) . ?
Sm2 O13 2.628(7) 6_566 ?
Sm2 O20 2.522(7) 7_556 ?
Sm2 O19 2.497(8) 7_556 ?
Sm2 O28 2.688(6) 2_655 ?
Sm2 O29 2.504(7) 2_655 ?
Sm2 O21 2.313(8) . ?
Sm2 O2 2.369(7) 5_666 ?
Sm2 O12 2.444(8) 6_566 ?
Sm2 C16 2.861(11) 7_556 ?
Sm2 O7 2.367(7) . ?
Sm2 C32 2.866(8) 6_566 ?
Sm2 C21 2.966(9) 2_655 ?
S1 O2 1.439(8) . ?
S1 O1 1.417(8) . ?
S1 C4 1.762(10) . ?
S1 O3 1.415(10) . ?
Na2 Sm1 3.649(2) 5_666 ?
Na2 Sm1 3.649(2) 6_566 ?
Na2 O4 2.422(6) . ?
Na2 O4 2.422(6) 2_656 ?
Na2 O15 2.814(8) 6_566 ?
Na2 O15 2.814(8) 5_666 ?
Na2 O5 2.523(7) . ?
Na2 O5 2.523(7) 2_656 ?
Na2 O27 2.504(8) 6_566 ?
Na2 O27 2.504(8) 5_666 ?
Na1 Na1 3.604(7) 2_656 ?
Na1 O13 2.504(8) 6_566 ?
Na1 O5 2.360(8) . ?
Na1 O8 2.466(9) 2_656 ?
Na1 O8 2.412(8) . ?
Na1 O1 2.435(11) 5_666 ?
Na1 O1W 2.410(10) . ?
S4 O23 1.394(17) . ?
S4 O25 1.408(18) . ?
S4 C23 1.768(15) . ?
S4 O24 1.408(9) . ?
O22 C9 1.252(13) . ?
O4 Sm1 2.370(6) 5_666 ?
O4 C1 1.256(11) . ?
O13 Sm2 2.628(7) 6_565 ?
O13 Na1 2.504(8) 6_565 ?
O13 C32 1.232(12) . ?
O15 Na2 2.814(8) 5_666 ?
O15 C25 1.225(13) . ?
O20 Sm2 2.522(7) 7_556 ?
O20 C16 1.269(15) . ?
O19 Sm2 2.497(8) 7_556 ?
O19 C16 1.278(14) . ?
O5 C1 1.272(11) . ?
O28 Sm1 2.475(6) 2_655 ?
O28 Sm2 2.688(6) 2_655 ?
O28 C21 1.284(12) . ?
S3 C12 1.782(12) . ?
S3 O18 1.429(6) . ?
S3 O16 1.417(6) . ?
S3 O17 1.427(6) . ?
S3 O18A 1.469(13) . ?
S3 O16A 1.388(13) . ?
S3 O17A 1.425(13) . ?
O29 Sm2 2.504(7) 2_655 ?
O29 C21 1.237(11) . ?
O21 C9 1.248(15) . ?
O26 C17 1.302(12) . ?
O8 Na1 2.466(9) 2_656 ?
O27 Na2 2.504(8) 5_666 ?
O27 C17 1.249(11) . ?
O2 Sm2 2.369(7) 5_666 ?
O1 Na1 2.435(11) 5_666 ?
O14 C25 1.319(12) . ?
O12 Sm2 2.444(8) 6_565 ?
O12 C32 1.253(12) . ?
O6 C8 1.257(11) . ?
C5 H5 0.9300 . ?
C5 C4 1.374(13) . ?
C5 C6 1.436(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(12) . ?
C3 C2 1.354(12) . ?
O1W H1WA 0.8492 . ?
O1W H1WB 0.8494 . ?
C15 H15 0.9300 . ?
C15 C14 1.349(18) . ?
C15 C10 1.404(15) . ?
C16 Sm2 2.861(11) 7_556 ?
C16 C14 1.495(15) . ?
O7 C8 1.275(11) . ?
C31 H31 0.9300 . ?
C31 C26 1.355(19) . ?
C31 C30 1.379(19) . ?
C19 H19 0.9300 . ?
C19 C18 1.385(14) . ?
C19 C20 1.410(14) . ?
C32 Sm2 2.866(8) 6_565 ?
C32 C30 1.517(9) . ?
C14 C13 1.366(17) . ?
C18 C17 1.474(14) . ?
C18 C24 1.417(15) . ?
C9 C10 1.512(18) . ?
C6 C7 1.353(12) . ?
C6 C8 1.508(8) . ?
C1 C2 1.476(12) . ?
C2 C7 1.423(12) . ?
C10 C11 1.368(18) . ?
C20 C21 1.478(14) . ?
C20 C22 1.417(15) . ?
C25 C26 1.505(17) . ?
C26 C27 1.39(2) . ?
C7 H7 0.9300 . ?
C30 C29 1.43(2) . ?
C21 Sm2 2.966(9) 2_655 ?
C24 H24 0.9300 . ?
C24 C23 1.353(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(18) . ?
C13 H13 0.9300 . ?
C13 C12 1.460(15) . ?
C29 H29 0.9300 . ?
C29 C28 1.338(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.407(17) . ?
C27 H27 0.9300 . ?
C27 C28 1.405(18) . ?
C28 S2 1.810(13) . ?
S2 O10 1.446(8) . ?
S2 O30 1.434(8) . ?
S2 O11 1.389(16) . ?
S2 O30A 1.384(12) . ?
S2 O10A 1.452(12) . ?
S2 O11A 1.402(13) . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8512 . ?

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
O22 Sm1 Na2 163.85(19) . 5_666 ?
O22 Sm1 O4 155.2(2) . 5_666 ?
O22 Sm1 O15 122.3(3) . . ?
O22 Sm1 O28 82.6(3) . 2_655 ?
O22 Sm1 O26 75.7(3) . . ?
O22 Sm1 O27 123.5(3) . . ?
O22 Sm1 O14 73.1(3) . . ?
O22 Sm1 O6 85.4(3) . . ?
O4 Sm1 Na2 40.93(13) 5_666 5_666 ?
O4 Sm1 O15 74.7(2) 5_666 . ?
O4 Sm1 O28 78.7(2) 5_666 2_655 ?
O4 Sm1 O26 115.5(2) 5_666 . ?
O4 Sm1 O27 77.3(2) 5_666 . ?
O4 Sm1 O14 126.8(2) 5_666 . ?
O4 Sm1 O6 80.1(3) 5_666 . ?
O15 Sm1 Na2 50.19(19) . 5_666 ?
O28 Sm1 Na2 108.14(16) 2_655 5_666 ?
O28 Sm1 O15 153.4(2) 2_655 . ?
O28 Sm1 O26 77.6(2) 2_655 . ?
O26 Sm1 Na2 94.45(17) . 5_666 ?
O26 Sm1 O15 115.2(2) . . ?
O27 Sm1 Na2 43.16(17) . 5_666 ?
O27 Sm1 O15 71.5(2) . . ?
O27 Sm1 O28 104.0(2) . 2_655 ?
O27 Sm1 O26 52.5(2) . . ?
O14 Sm1 Na2 94.17(17) . 5_666 ?
O14 Sm1 O15 52.2(2) . . ?
O14 Sm1 O28 154.4(2) . 2_655 ?
O14 Sm1 O26 88.5(3) . . ?
O14 Sm1 O27 83.6(3) . . ?
O6 Sm1 Na2 105.1(2) . 5_666 ?
O6 Sm1 O15 79.2(2) . . ?
O6 Sm1 O28 95.1(2) . 2_655 ?
O6 Sm1 O26 160.4(3) . . ?
O6 Sm1 O27 146.7(2) . . ?
O6 Sm1 O14 90.9(3) . . ?
O13 Sm2 O28 134.8(2) 6_566 2_655 ?
O13 Sm2 C16 87.6(3) 6_566 7_556 ?
O13 Sm2 C32 25.4(3) 6_566 6_566 ?
O13 Sm2 C21 145.5(3) 6_566 2_655 ?
O20 Sm2 O13 107.0(2) 7_556 6_566 ?
O20 Sm2 O28 118.0(2) 7_556 2_655 ?
O20 Sm2 C16 26.3(3) 7_556 7_556 ?
O20 Sm2 C32 94.3(3) 7_556 6_566 ?
O20 Sm2 C21 99.3(3) 7_556 2_655 ?
O19 Sm2 O13 72.9(3) 7_556 6_566 ?
O19 Sm2 O20 52.5(3) 7_556 7_556 ?
O19 Sm2 O28 133.1(3) 7_556 2_655 ?
O19 Sm2 O29 86.7(3) 7_556 2_655 ?
O19 Sm2 C16 26.5(3) 7_556 7_556 ?
O19 Sm2 C32 80.0(3) 7_556 6_566 ?
O19 Sm2 C21 108.3(3) 7_556 2_655 ?
O28 Sm2 C16 133.0(3) 2_655 7_556 ?
O28 Sm2 C32 143.1(2) 2_655 6_566 ?
O28 Sm2 C21 25.7(2) 2_655 2_655 ?
O29 Sm2 O13 148.0(3) 2_655 6_566 ?
O29 Sm2 O20 77.2(3) 2_655 7_556 ?
O29 Sm2 O28 49.5(2) 2_655 2_655 ?
O29 Sm2 C16 84.2(3) 2_655 7_556 ?
O29 Sm2 C32 166.7(3) 2_655 6_566 ?
O29 Sm2 C21 24.3(2) 2_655 2_655 ?
O21 Sm2 O13 127.6(3) . 6_566 ?
O21 Sm2 O20 72.1(3) . 7_556 ?
O21 Sm2 O19 124.5(3) . 7_556 ?
O21 Sm2 O28 73.4(3) . 2_655 ?
O21 Sm2 O29 84.2(3) . 2_655 ?
O21 Sm2 O2 149.8(3) . 5_666 ?
O21 Sm2 O12 80.0(3) . 6_566 ?
O21 Sm2 C16 98.0(3) . 7_556 ?
O21 Sm2 O7 83.6(3) . . ?
O21 Sm2 C32 103.1(3) . 6_566 ?
O21 Sm2 C21 81.4(3) . 2_655 ?
O2 Sm2 O13 77.1(3) 5_666 6_566 ?
O2 Sm2 O20 121.5(3) 5_666 7_556 ?
O2 Sm2 O19 75.9(3) 5_666 7_556 ?
O2 Sm2 O28 76.5(2) 5_666 2_655 ?
O2 Sm2 O29 74.2(3) 5_666 2_655 ?
O2 Sm2 O12 127.7(3) 5_666 6_566 ?
O2 Sm2 C16 100.5(3) 5_666 7_556 ?
O2 Sm2 C32 102.5(3) 5_666 6_566 ?
O2 Sm2 C21 70.2(3) 5_666 2_655 ?
O12 Sm2 O13 50.9(2) 6_566 6_566 ?
O12 Sm2 O20 76.3(3) 6_566 7_556 ?
O12 Sm2 O19 83.6(3) 6_566 7_556 ?
O12 Sm2 O28 142.7(3) 6_566 2_655 ?
O12 Sm2 O29 152.3(2) 6_566 2_655 ?
O12 Sm2 C16 75.6(4) 6_566 7_556 ?
O12 Sm2 C32 25.8(3) 6_566 6_566 ?
O12 Sm2 C21 161.4(3) 6_566 2_655 ?
C16 Sm2 C21 108.5(3) 7_556 2_655 ?
O7 Sm2 O13 72.8(2) . 6_566 ?
O7 Sm2 O20 149.1(3) . 7_556 ?
O7 Sm2 O19 144.8(3) . 7_556 ?
O7 Sm2 O28 70.7(3) . 2_655 ?
O7 Sm2 O29 119.9(3) . 2_655 ?
O7 Sm2 O2 89.0(3) . 5_666 ?
O7 Sm2 O12 80.9(3) . 6_566 ?
O7 Sm2 C16 155.8(4) . 7_556 ?
O7 Sm2 C32 72.4(3) . 6_566 ?
O7 Sm2 C21 95.7(3) . 2_655 ?
C32 Sm2 C16 83.8(3) 6_566 7_556 ?
C32 Sm2 C21 166.4(3) 6_566 2_655 ?
O2 S1 C4 103.8(4) . . ?
O1 S1 O2 111.2(5) . . ?
O1 S1 C4 106.5(5) . . ?
O3 S1 O2 114.0(7) . . ?
O3 S1 O1 111.0(7) . . ?
O3 S1 C4 109.9(6) . . ?
Sm1 Na2 Sm1 135.94(16) 5_666 6_566 ?
O4 Na2 Sm1 39.88(15) . 5_666 ?
O4 Na2 Sm1 129.0(2) . 6_566 ?
O4 Na2 Sm1 39.88(15) 2_656 6_566 ?
O4 Na2 Sm1 129.0(2) 2_656 5_666 ?
O4 Na2 O4 158.9(4) 2_656 . ?
O4 Na2 O15 69.7(2) . 5_666 ?
O4 Na2 O15 116.3(2) . 6_566 ?
O4 Na2 O15 116.3(2) 2_656 5_666 ?
O4 Na2 O15 69.7(2) 2_656 6_566 ?
O4 Na2 O5 144.5(3) . 2_656 ?
O4 Na2 O5 53.0(2) 2_656 2_656 ?
O4 Na2 O5 53.0(2) . . ?
O4 Na2 O5 144.5(3) 2_656 . ?
O4 Na2 O27 88.0(2) 2_656 5_666 ?
O4 Na2 O27 75.6(2) . 5_666 ?
O4 Na2 O27 88.0(2) . 6_566 ?
O4 Na2 O27 75.6(2) 2_656 6_566 ?
O15 Na2 Sm1 44.90(13) 5_666 5_666 ?
O15 Na2 Sm1 154.99(15) 6_566 5_666 ?
O15 Na2 Sm1 154.99(15) 5_666 6_566 ?
O15 Na2 Sm1 44.90(13) 6_566 6_566 ?
O15 Na2 O15 149.4(4) 6_566 5_666 ?
O5 Na2 Sm1 86.14(16) . 5_666 ?
O5 Na2 Sm1 86.14(16) 2_656 6_566 ?
O5 Na2 Sm1 120.15(18) 2_656 5_666 ?
O5 Na2 Sm1 120.15(18) . 6_566 ?
O5 Na2 O15 78.6(2) . 6_566 ?
O5 Na2 O15 83.8(2) . 5_666 ?
O5 Na2 O15 78.6(2) 2_656 5_666 ?
O5 Na2 O15 83.8(2) 2_656 6_566 ?
O5 Na2 O5 109.2(4) . 2_656 ?
O27 Na2 Sm1 99.2(2) 5_666 6_566 ?
O27 Na2 Sm1 42.33(14) 5_666 5_666 ?
O27 Na2 Sm1 42.33(14) 6_566 6_566 ?
O27 Na2 Sm1 99.2(2) 6_566 5_666 ?
O27 Na2 O15 142.7(3) 6_566 5_666 ?
O27 Na2 O15 142.7(3) 5_666 6_566 ?
O27 Na2 O15 67.2(2) 6_566 6_566 ?
O27 Na2 O15 67.2(2) 5_666 5_666 ?
O27 Na2 O5 106.8(2) 5_666 2_656 ?
O27 Na2 O5 106.8(2) 6_566 . ?
O27 Na2 O5 127.4(2) 5_666 . ?
O27 Na2 O5 127.4(2) 6_566 2_656 ?
O27 Na2 O27 78.7(4) 5_666 6_566 ?
O13 Na1 Na1 144.9(3) 6_566 2_656 ?
O5 Na1 Na1 95.97(17) . 2_656 ?
O5 Na1 O13 98.6(3) . 6_566 ?
O5 Na1 O8 87.2(3) . . ?
O5 Na1 O8 81.5(3) . 2_656 ?
O5 Na1 O1 107.1(3) . 5_666 ?
O5 Na1 O1W 173.2(4) . . ?
O8 Na1 Na1 41.80(19) 2_656 2_656 ?
O8 Na1 Na1 43.0(2) . 2_656 ?
O8 Na1 O13 172.8(3) 2_656 6_566 ?
O8 Na1 O13 106.1(3) . 6_566 ?
O8 Na1 O8 81.1(3) . 2_656 ?
O8 Na1 O1 151.2(3) . 5_666 ?
O1 Na1 Na1 109.4(3) 5_666 2_656 ?
O1 Na1 O13 96.6(3) 5_666 6_566 ?
O1 Na1 O8 76.6(3) 5_666 2_656 ?
O1W Na1 Na1 81.6(2) . 2_656 ?
O1W Na1 O13 80.2(3) . 6_566 ?
O1W Na1 O8 100.6(3) . 2_656 ?
O1W Na1 O8 86.8(3) . . ?
O1W Na1 O1 79.7(4) . 5_666 ?
O23 S4 O25 115.0(13) . . ?
O23 S4 C23 107.2(10) . . ?
O23 S4 O24 113.8(15) . . ?
O25 S4 C23 109.1(9) . . ?
O24 S4 O25 110.0(15) . . ?
O24 S4 C23 100.6(12) . . ?
C9 O22 Sm1 139.4(9) . . ?
Sm1 O4 Na2 99.2(2) 5_666 . ?
C1 O4 Sm1 151.6(6) . 5_666 ?
C1 O4 Na2 92.1(5) . . ?
Na1 O13 Sm2 127.3(3) 6_565 6_565 ?
C32 O13 Sm2 88.2(5) . 6_565 ?
C32 O13 Na1 143.2(6) . 6_565 ?
Sm1 O15 Na2 84.9(2) . 5_666 ?
C25 O15 Sm1 90.8(5) . . ?
C25 O15 Na2 141.9(7) . 5_666 ?
C16 O20 Sm2 91.9(6) . 7_556 ?
C16 O19 Sm2 92.8(7) . 7_556 ?
Na1 O5 Na2 119.0(3) . . ?
C1 O5 Na2 87.1(5) . . ?
C1 O5 Na1 149.2(6) . . ?
Sm1 O28 Sm2 120.4(3) 2_655 2_655 ?
C21 O28 Sm1 143.5(5) . 2_655 ?
C21 O28 Sm2 89.4(5) . 2_655 ?
O18 S3 C12 83.6(8) . . ?
O16 S3 C12 111.2(7) . . ?
O16 S3 O18 114.0(8) . . ?
O16 S3 O17 116.2(8) . . ?
O17 S3 C12 110.4(7) . . ?
O17 S3 O18 116.7(8) . . ?
O18A S3 C12 94.6(15) . . ?
O16A S3 C12 103.1(18) . . ?
O16A S3 O18A 115.2(15) . . ?
O16A S3 O17A 123.1(15) . . ?
O17A S3 C12 108.6(12) . . ?
O17A S3 O18A 107.9(13) . . ?
C21 O29 Sm2 99.3(6) . 2_655 ?
C9 O21 Sm2 151.0(7) . . ?
C17 O26 Sm1 93.5(6) . . ?
Na1 O8 Na1 95.2(3) . 2_656 ?
Sm1 O27 Na2 94.5(2) . 5_666 ?
C17 O27 Sm1 95.4(6) . . ?
C17 O27 Na2 157.1(7) . 5_666 ?
S1 O2 Sm2 168.3(6) . 5_666 ?
S1 O1 Na1 130.0(6) . 5_666 ?
C25 O14 Sm1 97.4(6) . . ?
C32 O12 Sm2 96.3(6) . 6_565 ?
C8 O6 Sm1 125.4(7) . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(8) . . ?
C6 C5 H5 120.7 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(8) . . ?
Na1 O1W H1WA 113.3 . . ?
Na1 O1W H1WB 112.3 . . ?
H1WA O1W H1WB 110.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C10 120.6(12) . . ?
C10 C15 H15 119.7 . . ?
C5 C4 S1 119.0(7) . . ?
C5 C4 C3 122.2(9) . . ?
C3 C4 S1 118.7(7) . . ?
O20 C16 Sm2 61.8(6) . 7_556 ?
O20 C16 O19 121.1(10) . . ?
O20 C16 C14 118.7(10) . . ?
O19 C16 Sm2 60.7(6) . 7_556 ?
O19 C16 C14 120.1(11) . . ?
C14 C16 Sm2 164.9(11) . 7_556 ?
C8 O7 Sm2 170.4(6) . . ?
C26 C31 H31 118.9 . . ?
C26 C31 C30 122.2(14) . . ?
C30 C31 H31 118.9 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(9) . . ?
C20 C19 H19 120.3 . . ?
O13 C32 Sm2 66.4(5) . 6_565 ?
O13 C32 O12 123.0(9) . . ?
O13 C32 C30 119.0(9) . . ?
O12 C32 Sm2 58.0(5) . 6_565 ?
O12 C32 C30 118.0(10) . . ?
C30 C32 Sm2 167.1(9) . 6_565 ?
C15 C14 C16 119.0(11) . . ?
C15 C14 C13 122.1(10) . . ?
C13 C14 C16 118.6(11) . . ?
C19 C18 C17 118.3(9) . . ?
C19 C18 C24 119.1(9) . . ?
C24 C18 C17 122.5(9) . . ?
O22 C9 C10 117.5(11) . . ?
O21 C9 O22 125.7(12) . . ?
O21 C9 C10 116.6(9) . . ?
C5 C6 C8 118.7(7) . . ?
C7 C6 C5 117.2(7) . . ?
C7 C6 C8 124.0(8) . . ?
O4 C1 O5 121.8(8) . . ?
O4 C1 C2 117.9(8) . . ?
O5 C1 C2 120.3(8) . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 C7 117.3(8) . . ?
C7 C2 C1 122.6(8) . . ?
C15 C10 C9 119.7(11) . . ?
C11 C10 C15 120.0(11) . . ?
C11 C10 C9 120.3(10) . . ?
C19 C20 C21 120.4(9) . . ?
C19 C20 C22 119.7(10) . . ?
C22 C20 C21 119.7(9) . . ?
O26 C17 C18 120.5(8) . . ?
O27 C17 O26 118.0(9) . . ?
O27 C17 C18 121.5(9) . . ?
O15 C25 O14 119.5(9) . . ?
O15 C25 C26 123.1(10) . . ?
O14 C25 C26 117.3(10) . . ?
C31 C26 C25 121.2(13) . . ?
C31 C26 C27 118.6(13) . . ?
C27 C26 C25 119.9(12) . . ?
C6 C7 C2 123.7(8) . . ?
C6 C7 H7 118.1 . . ?
C2 C7 H7 118.1 . . ?
C31 C30 C32 121.9(12) . . ?
C31 C30 C29 117.3(11) . . ?
C29 C30 C32 120.8(11) . . ?
O28 C21 Sm2 65.0(4) . 2_655 ?
O28 C21 C20 119.9(8) . . ?
O29 C21 Sm2 56.4(5) . 2_655 ?
O29 C21 O28 119.5(9) . . ?
O29 C21 C20 120.5(9) . . ?
C20 C21 Sm2 164.6(7) . 2_655 ?
O6 C8 O7 120.8(8) . . ?
O6 C8 C6 118.5(7) . . ?
O7 C8 C6 114.0(8) . . ?
C18 C24 H24 119.2 . . ?
C23 C24 C18 121.6(11) . . ?
C23 C24 H24 119.2 . . ?
C20 C22 H22 120.2 . . ?
C23 C22 C20 119.7(11) . . ?
C23 C22 H22 120.2 . . ?
C14 C13 H13 121.1 . . ?
C14 C13 C12 117.7(11) . . ?
C12 C13 H13 121.1 . . ?
C30 C29 H29 118.8 . . ?
C28 C29 C30 122.3(12) . . ?
C28 C29 H29 118.8 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(10) . . ?
C12 C11 H11 120.3 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(13) . . ?
C28 C27 H27 119.1 . . ?
C24 C23 S4 121.3(11) . . ?
C24 C23 C22 120.3(13) . . ?
C22 C23 S4 118.1(11) . . ?
C13 C12 S3 118.5(9) . . ?
C11 C12 S3 122.7(8) . . ?
C11 C12 C13 118.2(11) . . ?
C29 C28 C27 117.6(13) . . ?
C29 C28 S2 120.7(11) . . ?
C27 C28 S2 119.6(10) . . ?
O10 S2 C28 103.1(12) . . ?
O30 S2 C28 103.1(12) . . ?
O30 S2 O10 110.9(11) . . ?
O11 S2 C28 112.2(14) . . ?
O11 S2 O10 113.8(13) . . ?
O11 S2 O30 112.8(12) . . ?
O30A S2 C28 76.2(10) . . ?
O30A S2 O10A 114.2(12) . . ?
O30A S2 O11A 116.4(12) . . ?
O10A S2 C28 109.6(13) . . ?
O11A S2 C28 115.4(14) . . ?
O11A S2 O10A 117.9(13) . . ?
H9A O9 H9B 113.2 . . ?

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
Sm1 O22 C9 O21 20(3) . . . . ?
Sm1 O22 C9 C10 -164.2(10) . . . . ?
Sm1 O4 C1 O5 88.0(13) 5_666 . . . ?
Sm1 O4 C1 C2 -93.3(13) 5_666 . . . ?
Sm1 O15 C25 O14 -3.4(10) . . . . ?
Sm1 O15 C25 C26 179.3(11) . . . . ?
Sm1 O28 C21 Sm2 -146.8(10) 2_655 . . 2_655 ?
Sm1 O28 C21 O29 -131.9(8) 2_655 . . . ?
Sm1 O28 C21 C20 49.6(16) 2_655 . . . ?
Sm1 O26 C17 O27 -7.5(10) . . . . ?
Sm1 O26 C17 C18 171.1(9) . . . . ?
Sm1 O27 C17 O26 7.6(10) . . . . ?
Sm1 O27 C17 C18 -171.0(9) . . . . ?
Sm1 O14 C25 O15 3.7(11) . . . . ?
Sm1 O14 C25 C26 -178.8(10) . . . . ?
Sm1 O6 C8 O7 -23.7(17) . . . . ?
Sm1 O6 C8 C6 126.0(9) . . . . ?
Sm2 O13 C32 O12 -13.2(11) 6_565 . . . ?
Sm2 O13 C32 C30 166.9(10) 6_565 . . . ?
Sm2 O20 C16 O19 13.1(15) 7_556 . . . ?
Sm2 O20 C16 C14 -162.8(12) 7_556 . . . ?
Sm2 O19 C16 O20 -13.3(15) 7_556 . . . ?
Sm2 O19 C16 C14 162.6(13) 7_556 . . . ?
Sm2 O28 C21 O29 15.0(9) 2_655 . . . ?
Sm2 O28 C21 C20 -163.6(8) 2_655 . . . ?
Sm2 O29 C21 O28 -16.3(10) 2_655 . . . ?
Sm2 O29 C21 C20 162.2(8) 2_655 . . . ?
Sm2 O21 C9 O22 5(3) . . . . ?
Sm2 O21 C9 C10 -171.3(13) . . . . ?
Sm2 O12 C32 O13 14.2(11) 6_565 . . . ?
Sm2 O12 C32 C30 -165.8(10) 6_565 . . . ?
Sm2 C16 C14 C15 -78(4) 7_556 . . . ?
Sm2 C16 C14 C13 96(4) 7_556 . . . ?
Sm2 C32 C30 C31 110(4) 6_565 . . . ?
Sm2 C32 C30 C29 -68(5) 6_565 . . . ?
Na2 O4 C1 O5 -25.8(10) . . . . ?
Na2 O4 C1 C2 153.0(7) . . . . ?
Na2 O15 C25 O14 79.4(13) 5_666 . . . ?
Na2 O15 C25 C26 -97.9(14) 5_666 . . . ?
Na2 O5 C1 O4 24.7(9) . . . . ?
Na2 O5 C1 C2 -154.0(8) . . . . ?
Na2 O27 C17 O26 122.9(14) 5_666 . . . ?
Na2 O27 C17 C18 -56(2) 5_666 . . . ?
Na1 O13 C32 Sm2 165.4(11) 6_565 . . 6_565 ?
Na1 O13 C32 O12 152.3(8) 6_565 . . . ?
Na1 O13 C32 C30 -27.6(18) 6_565 . . . ?
Na1 O5 C1 O4 -124.9(11) . . . . ?
Na1 O5 C1 C2 56.4(17) . . . . ?
O22 C9 C10 C15 -176.1(14) . . . . ?
O22 C9 C10 C11 5(2) . . . . ?
O4 C1 C2 C3 -7.3(13) . . . . ?
O4 C1 C2 C7 173.2(9) . . . . ?
O13 C32 C30 C31 -2(2) . . . . ?
O13 C32 C30 C29 179.9(13) . . . . ?
O15 C25 C26 C31 15(2) . . . . ?
O15 C25 C26 C27 -157.8(14) . . . . ?
O20 C16 C14 C15 9(2) . . . . ?
O20 C16 C14 C13 -176.7(14) . . . . ?
O19 C16 C14 C15 -166.6(14) . . . . ?
O19 C16 C14 C13 7(2) . . . . ?
O5 C1 C2 C3 171.5(9) . . . . ?
O5 C1 C2 C7 -8.0(14) . . . . ?
O21 C9 C10 C15 0(2) . . . . ?
O21 C9 C10 C11 -178.1(14) . . . . ?
O2 S1 O1 Na1 34.1(8) . . . 5_666 ?
O2 S1 C4 C5 -145.1(8) . . . . ?
O2 S1 C4 C3 38.9(10) . . . . ?
O1 S1 O2 Sm2 -49(2) . . . 5_666 ?
O1 S1 C4 C5 -27.6(10) . . . . ?
O1 S1 C4 C3 156.4(9) . . . . ?
O14 C25 C26 C31 -162.7(14) . . . . ?
O14 C25 C26 C27 25(2) . . . . ?
O12 C32 C30 C31 178.1(14) . . . . ?
O12 C32 C30 C29 0(2) . . . . ?
C5 C6 C7 C2 -4.1(14) . . . . ?
C5 C6 C8 O6 14.2(16) . . . . ?
C5 C6 C8 O7 165.9(9) . . . . ?
C3 C2 C7 C6 4.2(14) . . . . ?
C15 C14 C13 C12 3(2) . . . . ?
C15 C10 C11 C12 -9(2) . . . . ?
C4 S1 O2 Sm2 65(2) . . . 5_666 ?
C4 S1 O1 Na1 -78.3(7) . . . 5_666 ?
C4 C5 C6 C7 3.0(13) . . . . ?
C4 C5 C6 C8 179.5(9) . . . . ?
C4 C3 C2 C1 177.3(9) . . . . ?
C4 C3 C2 C7 -3.2(14) . . . . ?
C16 C14 C13 C12 -170.8(14) . . . . ?
C31 C26 C27 C28 4(3) . . . . ?
C31 C30 C29 C28 -2(3) . . . . ?
C19 C18 C17 O26 -178.0(10) . . . . ?
C19 C18 C17 O27 0.5(16) . . . . ?
C19 C18 C24 C23 -2(2) . . . . ?
C19 C20 C21 Sm2 -95(3) . . . 2_655 ?
C19 C20 C21 O28 9.5(15) . . . . ?
C19 C20 C21 O29 -169.1(10) . . . . ?
C19 C20 C22 C23 2(2) . . . . ?
C32 C30 C29 C28 175.8(15) . . . . ?
C14 C15 C10 C9 179.6(14) . . . . ?
C14 C15 C10 C11 -2(2) . . . . ?
C14 C13 C12 S3 174.9(12) . . . . ?
C14 C13 C12 C11 -14(2) . . . . ?
O3 S1 O2 Sm2 -175(2) . . . 5_666 ?
O3 S1 O1 Na1 162.1(7) . . . 5_666 ?
O3 S1 C4 C5 92.6(10) . . . . ?
O3 S1 C4 C3 -83.4(11) . . . . ?
C18 C19 C20 C21 -175.4(10) . . . . ?
C18 C19 C20 C22 0.0(17) . . . . ?
C18 C24 C23 S4 177.7(12) . . . . ?
C18 C24 C23 C22 5(3) . . . . ?
C9 C10 C11 C12 169.4(14) . . . . ?
C6 C5 C4 S1 -178.1(7) . . . . ?
C6 C5 C4 C3 -2.2(15) . . . . ?
C1 C2 C7 C6 -176.2(9) . . . . ?
C2 C3 C4 S1 178.3(8) . . . . ?
C2 C3 C4 C5 2.4(16) . . . . ?
C10 C15 C14 C16 178.6(14) . . . . ?
C10 C15 C14 C13 5(2) . . . . ?
C10 C11 C12 S3 -172.2(12) . . . . ?
C10 C11 C12 C13 17(2) . . . . ?
C20 C19 C18 C17 175.7(10) . . . . ?
C20 C19 C18 C24 -0.1(17) . . . . ?
C20 C22 C23 S4 -178.0(12) . . . . ?
C20 C22 C23 C24 -5(3) . . . . ?
C17 C18 C24 C23 -178.1(15) . . . . ?
C25 C26 C27 C28 176.9(14) . . . . ?
C26 C31 C30 C32 -177.2(15) . . . . ?
C26 C31 C30 C29 1(3) . . . . ?
C26 C27 C28 C29 -6(3) . . . . ?
C26 C27 C28 S2 -168.9(14) . . . . ?
C7 C6 C8 O6 -169.5(11) . . . . ?
C7 C6 C8 O7 -17.9(16) . . . . ?
C30 C31 C26 C25 -174.5(14) . . . . ?
C30 C31 C26 C27 -2(3) . . . . ?
C30 C29 C28 C27 5(3) . . . . ?
C30 C29 C28 S2 167.7(13) . . . . ?
C21 C20 C22 C23 178.0(15) . . . . ?
C8 C6 C7 C2 179.6(10) . . . . ?
C24 C18 C17 O26 -2.3(17) . . . . ?
C24 C18 C17 O27 176.2(12) . . . . ?
C22 C20 C21 Sm2 89(3) . . . 2_655 ?
C22 C20 C21 O28 -166.0(11) . . . . ?
C22 C20 C21 O29 15.5(17) . . . . ?
C29 C28 S2 O10 161.6(16) . . . . ?
C29 C28 S2 O30 46.1(18) . . . . ?
C29 C28 S2 O11 -75.5(19) . . . . ?
C29 C28 S2 O30A 97.8(16) . . . . ?
C29 C28 S2 O10A -151.1(18) . . . . ?
C29 C28 S2 O11A -15(2) . . . . ?
O23 S4 C23 C24 -144.1(17) . . . . ?
O23 S4 C23 C22 29(2) . . . . ?
O25 S4 C23 C24 -19(2) . . . . ?
O25 S4 C23 C22 154.0(17) . . . . ?
C27 C28 S2 O10 -35.6(18) . . . . ?
C27 C28 S2 O30 -151.1(16) . . . . ?
C27 C28 S2 O11 87.3(18) . . . . ?
C27 C28 S2 O30A -99.4(16) . . . . ?
C27 C28 S2 O10A 12(2) . . . . ?
C27 C28 S2 O11A 147.6(18) . . . . ?
O18 S3 C12 C13 86.8(13) . . . . ?
O18 S3 C12 C11 -84.3(15) . . . . ?
O16 S3 C12 C13 -160.0(13) . . . . ?
O16 S3 C12 C11 28.9(17) . . . . ?
O24 S4 C23 C24 97(2) . . . . ?
O24 S4 C23 C22 -90(2) . . . . ?
O17 S3 C12 C13 -29.4(16) . . . . ?
O17 S3 C12 C11 159.5(14) . . . . ?
O18A S3 C12 C13 146.8(19) . . . . ?
O18A S3 C12 C11 -24(2) . . . . ?
O16A S3 C12 C13 -96(2) . . . . ?
O16A S3 C12 C11 93(2) . . . . ?
O17A S3 C12 C13 36(2) . . . . ?
O17A S3 C12 C11 -135(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.878 -0.700 -0.016 7846.6 2107.9
'10 C2H8N,34 H3O,5.6 C4H9NO,40 water,24 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.222
_oxdiff_exptl_absorpt_empirical_full_min 0.476

# start Validation Reply Form
_vrf_PLAT971_FUT-2-Sm            
;
PROBLEM:  Check Calcd Resid. Dens.  0.88Ang From Sm1             3.74 eA-3  
                  Check Calcd Resid. Dens.  0.75Ang From Sm2             3.08 eA-3 
RESPONSE:  The above-mentioned Alert results from unsresolved electron density 
close to the Sm atom. This is mainly caused by side-peaks arising from this heavy 
element and is a result of issues in crystal quality. Despite several attempts, we have 
not been able to obtain higher quality crystals of this complex. 
;
_vrf_PLAT972_FUT-2-Sm            
;
PROBLEM:   Check Calcd Resid. Dens.  0.18Ang From S3             -2.81 eA-3  
RESPONSE: The Q peak is very colse to the S atom, with a distance of 0.18 angstroms. 
Such residual density may be an effect of twinning (that has no been identifed) or 
problems related to absorption (Absorption correction: Multi-scan fromsymmetry
-related measurements using Sortav (Blessing 1995)).
;
# end Validation Reply Form
