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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1008577'
_audit_update_record             
;
2014-07-18 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H2 Eu K N0 O9 S'
_chemical_formula_weight         393.16

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   6.603(3)
_cell_length_b                   8.575(3)
_cell_length_c                   14.794(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.346(15)
_cell_angle_gamma                90.00
_cell_volume                     774.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293.2
_cell_measurement_reflns_used    2293
_cell_measurement_theta_min      2.8022
_cell_measurement_theta_max      27.5471

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    8.931
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7870
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293.2
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6198
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1332
_reflns_number_gt                1262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0288P)²+5.3591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1332
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu -0.16645(5) -0.23923(3) -0.41317(2) 0.00678(16) Uani 1 1 d . . .
K1 K -0.4701(3) -0.1538(2) -0.70062(13) 0.0284(4) Uani 1 1 d . . .
S1 S -0.7570(2) -0.16300(17) -0.52218(12) 0.0096(3) Uani 1 1 d . . .
O9 O -0.3209(8) -0.4068(6) -0.5544(4) 0.0198(11) Uani 1 1 d . . .
H9A H -0.4544 -0.4491 -0.5691 0.030 Uiso 1 1 d R . .
H9B H -0.2450 -0.4266 -0.5924 0.030 Uiso 1 1 d R . .
O3 O -0.2816(7) -0.4477(5) -0.3287(3) 0.0125(10) Uani 1 1 d . . .
O4 O -0.1558(7) -0.6090(5) -0.2010(3) 0.0145(10) Uani 1 1 d . . .
O1 O 0.1041(7) -0.4462(5) -0.3440(3) 0.0133(10) Uani 1 1 d . . .
O2 O 0.2276(7) -0.6264(5) -0.2267(3) 0.0164(10) Uani 1 1 d . . .
O7 O -0.7889(9) -0.1856(7) -0.6245(4) 0.0283(12) Uani 1 1 d . . .
O5 O -0.5499(8) -0.2357(5) -0.4586(4) 0.0201(12) Uani 1 1 d . . .
O6 O -0.7465(8) 0.0052(5) -0.4991(4) 0.0195(11) Uani 1 1 d . . .
O8 O -0.9373(8) -0.2369(5) -0.5021(4) 0.0161(11) Uani 1 1 d . . .
C1 C 0.0840(10) -0.5374(7) -0.2812(5) 0.0102(13) Uani 1 1 d . . .
C2 C -0.1368(10) -0.5333(7) -0.2691(5) 0.0114(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O6 2.339(5) 3_454 ?
Eu1 O8 2.353(5) 1_655 ?
Eu1 O5 2.360(5) . ?
Eu1 O9 2.419(5) . ?
Eu1 O4 2.428(5) 2_554 ?
Eu1 O1 2.449(4) . ?
Eu1 O2 2.453(4) 2_554 ?
Eu1 O3 2.461(4) . ?
Eu1 C2 3.208(6) 2_554 ?
Eu1 C1 3.220(6) 2_554 ?
Eu1 C1 3.260(6) . ?
Eu1 C2 3.259(6) . ?
K1 O7 2.752(5) . ?
K1 O3 2.773(5) 4 ?
K1 O2 2.930(5) 3_544 ?
K1 O1 2.933(5) 4_455 ?
K1 O9 2.956(5) . ?
K1 O6 3.031(5) 3_454 ?
K1 O2 3.053(5) 4_455 ?
K1 O4 3.065(5) 4 ?
K1 O4 3.102(5) 3_444 ?
K1 C1 3.179(7) 4_455 ?
K1 C2 3.184(7) 4 ?
K1 S1 3.790(2) . ?
K1 H9B 2.9046 . ?
S1 O7 1.460(5) . ?
S1 O5 1.471(5) . ?
S1 O8 1.475(5) . ?
S1 O6 1.478(5) . ?
O9 H9A 0.9000 . ?
O9 H9B 0.9000 . ?
O3 C2 1.261(8) . ?
O3 K1 2.773(5) 4_556 ?
O4 C2 1.244(8) . ?
O4 Eu1 2.428(4) 2_544 ?
O4 K1 3.065(5) 4_556 ?
O4 K1 3.102(5) 3_444 ?
O1 C1 1.259(8) . ?
O1 K1 2.933(5) 4_656 ?
O2 C1 1.246(8) . ?
O2 Eu1 2.453(4) 2_544 ?
O2 K1 2.930(5) 3_544 ?
O2 K1 3.053(5) 4_656 ?
O6 Eu1 2.339(5) 3_454 ?
O6 K1 3.031(5) 3_454 ?
O8 Eu1 2.353(5) 1_455 ?
C1 C2 1.535(9) . ?
C1 K1 3.179(6) 4_656 ?
C1 Eu1 3.220(6) 2_544 ?
C2 K1 3.184(7) 4_556 ?
C2 Eu1 3.208(6) 2_544 ?

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
O6 Eu1 O8 75.95(16) 3_454 1_655 ?
O6 Eu1 O5 79.64(16) 3_454 . ?
O8 Eu1 O5 133.56(19) 1_655 . ?
O6 Eu1 O9 95.53(17) 3_454 . ?
O8 Eu1 O9 70.82(16) 1_655 . ?
O5 Eu1 O9 72.99(17) . . ?
O6 Eu1 O4 87.53(17) 3_454 2_554 ?
O8 Eu1 O4 78.77(16) 1_655 2_554 ?
O5 Eu1 O4 138.92(16) . 2_554 ?
O9 Eu1 O4 147.61(15) . 2_554 ?
O6 Eu1 O1 147.12(15) 3_454 . ?
O8 Eu1 O1 73.63(16) 1_655 . ?
O5 Eu1 O1 131.41(15) . . ?
O9 Eu1 O1 86.08(16) . . ?
O4 Eu1 O1 74.65(15) 2_554 . ?
O6 Eu1 O2 92.58(17) 3_454 2_554 ?
O8 Eu1 O2 144.66(16) 1_655 2_554 ?
O5 Eu1 O2 74.46(17) . 2_554 ?
O9 Eu1 O2 144.34(15) . 2_554 ?
O4 Eu1 O2 67.27(15) 2_554 2_554 ?
O1 Eu1 O2 105.13(16) . 2_554 ?
O6 Eu1 O3 147.81(15) 3_454 . ?
O8 Eu1 O3 132.75(15) 1_655 . ?
O5 Eu1 O3 69.44(16) . . ?
O9 Eu1 O3 84.09(16) . . ?
O4 Eu1 O3 109.81(15) 2_554 . ?
O1 Eu1 O3 65.07(14) . . ?
O2 Eu1 O3 71.11(15) 2_554 . ?
O6 Eu1 C2 86.40(16) 3_454 2_554 ?
O8 Eu1 C2 97.86(17) 1_655 2_554 ?
O5 Eu1 C2 119.43(17) . 2_554 ?
O9 Eu1 C2 167.55(16) . 2_554 ?
O4 Eu1 C2 20.00(15) 2_554 2_554 ?
O1 Eu1 C2 85.67(16) . 2_554 ?
O2 Eu1 C2 47.49(16) 2_554 2_554 ?
O3 Eu1 C2 100.80(16) . 2_554 ?
O6 Eu1 C1 87.51(16) 3_454 2_554 ?
O8 Eu1 C1 124.64(16) 1_655 2_554 ?
O5 Eu1 C1 92.65(17) . 2_554 ?
O9 Eu1 C1 164.43(15) . 2_554 ?
O4 Eu1 C1 47.59(15) 2_554 2_554 ?
O1 Eu1 C1 99.63(16) . 2_554 ?
O2 Eu1 C1 20.10(15) 2_554 2_554 ?
O3 Eu1 C1 85.24(15) . 2_554 ?
C2 Eu1 C1 27.63(16) 2_554 2_554 ?
O6 Eu1 C1 165.14(16) 3_454 . ?
O8 Eu1 C1 93.10(16) 1_655 . ?
O5 Eu1 C1 115.19(16) . . ?
O9 Eu1 C1 90.16(16) . . ?
O4 Eu1 C1 80.39(16) 2_554 . ?
O1 Eu1 C1 19.63(15) . . ?
O2 Eu1 C1 90.73(16) 2_554 . ?
O3 Eu1 C1 46.42(15) . . ?
C2 Eu1 C1 85.17(15) 2_554 . ?
C1 Eu1 C1 90.67(7) 2_554 . ?
O6 Eu1 C2 165.30(16) 3_454 . ?
O8 Eu1 C2 118.74(16) 1_655 . ?
O5 Eu1 C2 89.28(16) . . ?
O9 Eu1 C2 90.35(16) . . ?
O4 Eu1 C2 94.70(15) 2_554 . ?
O1 Eu1 C2 46.61(15) . . ?
O2 Eu1 C2 75.03(16) 2_554 . ?
O3 Eu1 C2 19.84(15) . . ?
C2 Eu1 C2 90.75(7) 2_554 . ?
C1 Eu1 C2 83.35(15) 2_554 . ?
C1 Eu1 C2 27.24(15) . . ?
O7 K1 O3 157.29(16) . 4 ?
O7 K1 O2 134.11(16) . 3_544 ?
O3 K1 O2 60.06(13) 4 3_544 ?
O7 K1 O1 69.68(15) . 4_455 ?
O3 K1 O1 88.30(14) 4 4_455 ?
O2 K1 O1 115.47(14) 3_544 4_455 ?
O7 K1 O9 73.84(16) . . ?
O3 K1 O9 128.24(14) 4 . ?
O2 K1 O9 73.73(13) 3_544 . ?
O1 K1 O9 134.81(14) 4_455 . ?
O7 K1 O6 78.09(15) . 3_454 ?
O3 K1 O6 111.49(14) 4 3_454 ?
O2 K1 O6 120.47(14) 3_544 3_454 ?
O1 K1 O6 123.33(13) 4_455 3_454 ?
O9 K1 O6 72.09(13) . 3_454 ?
O7 K1 O2 64.21(15) . 4_455 ?
O3 K1 O2 96.23(14) 4 4_455 ?
O2 K1 O2 151.92(9) 3_544 4_455 ?
O1 K1 O2 43.76(12) 4_455 4_455 ?
O9 K1 O2 133.64(14) . 4_455 ?
O6 K1 O2 80.55(13) 3_454 4_455 ?
O7 K1 O4 134.22(16) . 4 ?
O3 K1 O4 44.59(12) 4 4 ?
O2 K1 O4 90.42(13) 3_544 4 ?
O1 K1 O4 104.33(14) 4_455 4 ?
O9 K1 O4 120.23(14) . 4 ?
O6 K1 O4 67.92(13) 3_454 4 ?
O2 K1 O4 80.31(13) 4_455 4 ?
O7 K1 O4 61.99(15) . 3_444 ?
O3 K1 O4 111.68(14) 4 3_444 ?
O2 K1 O4 81.65(14) 3_544 3_444 ?
O1 K1 O4 58.60(13) 4_455 3_444 ?
O9 K1 O4 81.17(13) . 3_444 ?
O6 K1 O4 136.83(13) 3_454 3_444 ?
O2 K1 O4 95.23(13) 4_455 3_444 ?
O4 K1 O4 154.18(7) 4 3_444 ?
O7 K1 C1 57.40(17) . 4_455 ?
O3 K1 C1 100.05(15) 4 4_455 ?
O2 K1 C1 138.73(16) 3_544 4_455 ?
O1 K1 C1 23.33(14) 4_455 4_455 ?
O9 K1 C1 131.02(15) . 4_455 ?
O6 K1 C1 100.10(15) 3_454 4_455 ?
O2 K1 C1 22.95(14) 4_455 4_455 ?
O4 K1 C1 98.71(15) 4 4_455 ?
O4 K1 C1 72.75(15) 3_444 4_455 ?
O7 K1 C2 155.34(18) . 4 ?
O3 K1 C2 23.14(15) 4 4 ?
O2 K1 C2 70.55(15) 3_544 4 ?
O1 K1 C2 102.20(15) 4_455 4 ?
O9 K1 C2 121.62(15) . 4 ?
O6 K1 C2 88.37(15) 3_454 4 ?
O2 K1 C2 93.50(15) 4_455 4 ?
O4 K1 C2 22.87(14) 4 4 ?
O4 K1 C2 134.79(16) 3_444 4 ?
C1 K1 C2 105.94(16) 4_455 4 ?
O7 K1 S1 18.30(12) . . ?
O3 K1 S1 162.84(11) 4 . ?
O2 K1 S1 136.88(11) 3_544 . ?
O1 K1 S1 85.08(10) 4_455 . ?
O9 K1 S1 65.84(10) . . ?
O6 K1 S1 60.34(10) 3_454 . ?
O2 K1 S1 68.20(10) 4_455 . ?
O4 K1 S1 122.32(10) 4 . ?
O4 K1 S1 78.08(9) 3_444 . ?
C1 K1 S1 68.60(12) 4_455 . ?
C2 K1 S1 145.18(13) 4 . ?
O7 K1 H9B 90.3 . . ?
O3 K1 H9B 111.1 4 . ?
O2 K1 H9B 56.5 3_544 . ?
O1 K1 H9B 141.5 4_455 . ?
O9 K1 H9B 17.6 . . ?
O6 K1 H9B 81.3 3_454 . ?
O2 K1 H9B 151.2 4_455 . ?
O4 K1 H9B 112.8 4 . ?
O4 K1 H9B 83.1 3_444 . ?
C1 K1 H9B 146.0 4_455 . ?
C2 K1 H9B 108.1 4 . ?
S1 K1 H9B 83.4 . . ?
O7 S1 O5 109.9(3) . . ?
O7 S1 O8 110.0(3) . . ?
O5 S1 O8 108.3(3) . . ?
O7 S1 O6 110.2(3) . . ?
O5 S1 O6 108.4(3) . . ?
O8 S1 O6 110.1(3) . . ?
O7 S1 K1 36.3(2) . . ?
O5 S1 K1 82.3(2) . . ?
O8 S1 K1 143.6(2) . . ?
O6 S1 K1 98.5(2) . . ?
Eu1 O9 K1 96.31(16) . . ?
Eu1 O9 H9A 120.0 . . ?
K1 O9 H9A 95.5 . . ?
Eu1 O9 H9B 120.0 . . ?
K1 O9 H9B 78.0 . . ?
H9A O9 H9B 120.0 . . ?
C2 O3 Eu1 118.7(4) . . ?
C2 O3 K1 97.1(4) . 4_556 ?
Eu1 O3 K1 115.14(17) . 4_556 ?
C2 O4 Eu1 118.1(4) . 2_544 ?
C2 O4 K1 84.0(4) . 4_556 ?
Eu1 O4 K1 138.75(19) 2_544 4_556 ?
C2 O4 K1 105.6(4) . 3_444 ?
Eu1 O4 K1 110.84(16) 2_544 3_444 ?
K1 O4 K1 93.67(12) 4_556 3_444 ?
C1 O1 Eu1 119.6(4) . . ?
C1 O1 K1 89.4(4) . 4_656 ?
Eu1 O1 K1 115.90(17) . 4_656 ?
C1 O2 Eu1 117.3(4) . 2_544 ?
C1 O2 K1 123.0(4) . 3_544 ?
Eu1 O2 K1 110.14(16) 2_544 3_544 ?
C1 O2 K1 84.2(4) . 4_656 ?
Eu1 O2 K1 120.89(18) 2_544 4_656 ?
K1 O2 K1 97.49(13) 3_544 4_656 ?
S1 O7 K1 125.4(3) . . ?
S1 O5 Eu1 145.4(3) . . ?
S1 O6 Eu1 136.8(3) . 3_454 ?
S1 O6 K1 126.8(3) . 3_454 ?
Eu1 O6 K1 96.06(16) 3_454 3_454 ?
S1 O8 Eu1 148.9(3) . 1_455 ?
O2 C1 O1 126.2(6) . . ?
O2 C1 C2 117.5(6) . . ?
O1 C1 C2 116.3(6) . . ?
O2 C1 K1 72.8(4) . 4_656 ?
O1 C1 K1 67.3(3) . 4_656 ?
C2 C1 K1 136.9(4) . 4_656 ?
O2 C1 Eu1 42.6(3) . 2_544 ?
O1 C1 Eu1 164.4(5) . 2_544 ?
C2 C1 Eu1 75.7(3) . 2_544 ?
K1 C1 Eu1 97.13(17) 4_656 2_544 ?
O2 C1 Eu1 163.0(4) . . ?
O1 C1 Eu1 40.8(3) . . ?
C2 C1 Eu1 76.4(3) . . ?
K1 C1 Eu1 90.39(16) 4_656 . ?
Eu1 C1 Eu1 146.2(2) 2_544 . ?
O4 C2 O3 125.9(6) . . ?
O4 C2 C1 118.4(6) . . ?
O3 C2 C1 115.7(6) . . ?
O4 C2 K1 73.2(4) . 4_556 ?
O3 C2 K1 59.8(3) . 4_556 ?
C1 C2 K1 148.2(4) . 4_556 ?
O4 C2 Eu1 41.9(3) . 2_544 ?
O3 C2 Eu1 166.7(5) . 2_544 ?
C1 C2 Eu1 76.6(3) . 2_544 ?
K1 C2 Eu1 107.21(19) 4_556 2_544 ?
O4 C2 Eu1 159.0(4) . . ?
O3 C2 Eu1 41.5(3) . . ?
C1 C2 Eu1 76.4(3) . . ?
K1 C2 Eu1 86.64(16) 4_556 . ?
Eu1 C2 Eu1 147.0(2) 2_544 . ?

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
O3 K1 S1 O7 99.5(5) 4 . . . ?
O2 K1 S1 O7 -90.8(4) 3_544 . . . ?
O1 K1 S1 O7 31.8(4) 4_455 . . . ?
O9 K1 S1 O7 -112.7(4) . . . . ?
O6 K1 S1 O7 165.0(4) 3_454 . . . ?
O2 K1 S1 O7 73.6(4) 4_455 . . . ?
O4 K1 S1 O7 135.7(4) 4 . . . ?
O4 K1 S1 O7 -27.1(4) 3_444 . . . ?
C1 K1 S1 O7 48.9(4) 4_455 . . . ?
C2 K1 S1 O7 136.2(5) 4 . . . ?
O7 K1 S1 O5 139.8(4) . . . . ?
O3 K1 S1 O5 -120.6(4) 4 . . . ?
O2 K1 S1 O5 49.0(3) 3_544 . . . ?
O1 K1 S1 O5 171.7(2) 4_455 . . . ?
O9 K1 S1 O5 27.2(2) . . . . ?
O6 K1 S1 O5 -55.2(2) 3_454 . . . ?
O2 K1 S1 O5 -146.6(2) 4_455 . . . ?
O4 K1 S1 O5 -84.5(2) 4 . . . ?
O4 K1 S1 O5 112.8(2) 3_444 . . . ?
C1 K1 S1 O5 -171.3(2) 4_455 . . . ?
C2 K1 S1 O5 -84.0(3) 4 . . . ?
O7 K1 S1 O8 29.3(5) . . . . ?
O3 K1 S1 O8 128.8(5) 4 . . . ?
O2 K1 S1 O8 -61.5(4) 3_544 . . . ?
O1 K1 S1 O8 61.2(4) 4_455 . . . ?
O9 K1 S1 O8 -83.3(4) . . . . ?
O6 K1 S1 O8 -165.7(4) 3_454 . . . ?
O2 K1 S1 O8 102.9(4) 4_455 . . . ?
O4 K1 S1 O8 165.0(3) 4 . . . ?
O4 K1 S1 O8 2.3(4) 3_444 . . . ?
C1 K1 S1 O8 78.2(4) 4_455 . . . ?
C2 K1 S1 O8 165.5(4) 4 . . . ?
O7 K1 S1 O6 -112.6(4) . . . . ?
O3 K1 S1 O6 -13.1(4) 4 . . . ?
O2 K1 S1 O6 156.6(2) 3_544 . . . ?
O1 K1 S1 O6 -80.8(2) 4_455 . . . ?
O9 K1 S1 O6 134.7(2) . . . . ?
O6 K1 S1 O6 52.3(3) 3_454 . . . ?
O2 K1 S1 O6 -39.0(2) 4_455 . . . ?
O4 K1 S1 O6 23.1(2) 4 . . . ?
O4 K1 S1 O6 -139.7(2) 3_444 . . . ?
C1 K1 S1 O6 -63.8(2) 4_455 . . . ?
C2 K1 S1 O6 23.6(3) 4 . . . ?
O6 Eu1 O9 K1 -0.06(16) 3_454 . . . ?
O8 Eu1 O9 K1 -73.08(16) 1_655 . . . ?
O5 Eu1 O9 K1 77.31(16) . . . . ?
O4 Eu1 O9 K1 -94.2(3) 2_554 . . . ?
O1 Eu1 O9 K1 -147.10(15) . . . . ?
O2 Eu1 O9 K1 102.2(3) 2_554 . . . ?
O3 Eu1 O9 K1 147.59(15) . . . . ?
C2 Eu1 O9 K1 -98.5(7) 2_554 . . . ?
C1 Eu1 O9 K1 100.6(6) 2_554 . . . ?
C1 Eu1 O9 K1 -166.31(15) . . . . ?
C2 Eu1 O9 K1 166.45(15) . . . . ?
O7 K1 O9 Eu1 -82.36(17) . . . . ?
O3 K1 O9 Eu1 103.66(19) 4 . . . ?
O2 K1 O9 Eu1 130.55(17) 3_544 . . . ?
O1 K1 O9 Eu1 -119.48(18) 4_455 . . . ?
O6 K1 O9 Eu1 0.05(13) 3_454 . . . ?
O2 K1 O9 Eu1 -56.8(2) 4_455 . . . ?
O4 K1 O9 Eu1 49.83(19) 4 . . . ?
O4 K1 O9 Eu1 -145.63(15) 3_444 . . . ?
C1 K1 O9 Eu1 -87.8(2) 4_455 . . . ?
C2 K1 O9 Eu1 76.5(2) 4 . . . ?
S1 K1 O9 Eu1 -64.80(11) . . . . ?
O6 Eu1 O3 C2 -161.3(4) 3_454 . . . ?
O8 Eu1 O3 C2 50.8(5) 1_655 . . . ?
O5 Eu1 O3 C2 -178.2(5) . . . . ?
O9 Eu1 O3 C2 107.7(5) . . . . ?
O4 Eu1 O3 C2 -42.1(5) 2_554 . . . ?
O1 Eu1 O3 C2 19.3(4) . . . . ?
O2 Eu1 O3 C2 -98.3(5) 2_554 . . . ?
C2 Eu1 O3 C2 -60.7(4) 2_554 . . . ?
C1 Eu1 O3 C2 -83.6(4) 2_554 . . . ?
C1 Eu1 O3 C2 11.9(4) . . . . ?
O6 Eu1 O3 K1 -47.0(4) 3_454 . . 4_556 ?
O8 Eu1 O3 K1 165.08(19) 1_655 . . 4_556 ?
O5 Eu1 O3 K1 -63.95(19) . . . 4_556 ?
O9 Eu1 O3 K1 -137.97(19) . . . 4_556 ?
O4 Eu1 O3 K1 72.1(2) 2_554 . . 4_556 ?
O1 Eu1 O3 K1 133.6(2) . . . 4_556 ?
O2 Eu1 O3 K1 16.02(16) 2_554 . . 4_556 ?
C2 Eu1 O3 K1 53.6(2) 2_554 . . 4_556 ?
C1 Eu1 O3 K1 30.68(18) 2_554 . . 4_556 ?
C1 Eu1 O3 K1 126.2(3) . . . 4_556 ?
C2 Eu1 O3 K1 114.3(5) . . . 4_556 ?
O6 Eu1 O1 C1 164.3(4) 3_454 . . . ?
O8 Eu1 O1 C1 -172.7(5) 1_655 . . . ?
O5 Eu1 O1 C1 -38.4(5) . . . . ?
O9 Eu1 O1 C1 -101.6(5) . . . . ?
O4 Eu1 O1 C1 104.7(5) 2_554 . . . ?
O2 Eu1 O1 C1 44.0(5) 2_554 . . . ?
O3 Eu1 O1 C1 -16.3(4) . . . . ?
C2 Eu1 O1 C1 87.8(5) 2_554 . . . ?
C1 Eu1 O1 C1 63.8(5) 2_554 . . . ?
C2 Eu1 O1 C1 -7.4(4) . . . . ?
O6 Eu1 O1 K1 59.1(4) 3_454 . . 4_656 ?
O8 Eu1 O1 K1 82.11(19) 1_655 . . 4_656 ?
O5 Eu1 O1 K1 -143.6(2) . . . 4_656 ?
O9 Eu1 O1 K1 153.26(19) . . . 4_656 ?
O4 Eu1 O1 K1 -0.43(16) 2_554 . . 4_656 ?
O2 Eu1 O1 K1 -61.14(19) 2_554 . . 4_656 ?
O3 Eu1 O1 K1 -121.4(2) . . . 4_656 ?
C2 Eu1 O1 K1 -17.40(18) 2_554 . . 4_656 ?
C1 Eu1 O1 K1 -41.33(19) 2_554 . . 4_656 ?
C1 Eu1 O1 K1 -105.2(5) . . . 4_656 ?
C2 Eu1 O1 K1 -112.5(3) . . . 4_656 ?
O5 S1 O7 K1 -42.8(4) . . . . ?
O8 S1 O7 K1 -162.0(3) . . . . ?
O6 S1 O7 K1 76.5(4) . . . . ?
O3 K1 O7 S1 -131.1(4) 4 . . . ?
O2 K1 O7 S1 107.8(4) 3_544 . . . ?
O1 K1 O7 S1 -145.9(4) 4_455 . . . ?
O9 K1 O7 S1 61.2(4) . . . . ?
O6 K1 O7 S1 -13.3(4) 3_454 . . . ?
O2 K1 O7 S1 -98.5(4) 4_455 . . . ?
O4 K1 O7 S1 -55.5(5) 4 . . . ?
O4 K1 O7 S1 149.7(4) 3_444 . . . ?
C1 K1 O7 S1 -123.7(4) 4_455 . . . ?
C2 K1 O7 S1 -71.4(6) 4 . . . ?
O7 S1 O5 Eu1 59.7(6) . . . . ?
O8 S1 O5 Eu1 179.9(5) . . . . ?
O6 S1 O5 Eu1 -60.7(6) . . . . ?
K1 S1 O5 Eu1 35.7(5) . . . . ?
O6 Eu1 O5 S1 13.8(5) 3_454 . . . ?
O8 Eu1 O5 S1 -45.2(6) 1_655 . . . ?
O9 Eu1 O5 S1 -85.3(6) . . . . ?
O4 Eu1 O5 S1 87.8(6) 2_554 . . . ?
O1 Eu1 O5 S1 -153.9(5) . . . . ?
O2 Eu1 O5 S1 109.4(6) 2_554 . . . ?
O3 Eu1 O5 S1 -175.3(6) . . . . ?
C2 Eu1 O5 S1 93.6(6) 2_554 . . . ?
C1 Eu1 O5 S1 100.8(6) 2_554 . . . ?
C1 Eu1 O5 S1 -167.2(5) . . . . ?
C2 Eu1 O5 S1 -175.9(6) . . . . ?
O7 S1 O6 Eu1 15.0(5) . . . 3_454 ?
O5 S1 O6 Eu1 135.2(4) . . . 3_454 ?
O8 S1 O6 Eu1 -106.5(4) . . . 3_454 ?
K1 S1 O6 Eu1 50.6(4) . . . 3_454 ?
O7 S1 O6 K1 -156.4(3) . . . 3_454 ?
O5 S1 O6 K1 -36.2(4) . . . 3_454 ?
O8 S1 O6 K1 82.1(4) . . . 3_454 ?
K1 S1 O6 K1 -120.8(2) . . . 3_454 ?
O7 S1 O8 Eu1 -148.9(6) . . . 1_455 ?
O5 S1 O8 Eu1 91.0(6) . . . 1_455 ?
O6 S1 O8 Eu1 -27.4(7) . . . 1_455 ?
K1 S1 O8 Eu1 -166.9(3) . . . 1_455 ?
Eu1 O2 C1 O1 165.3(5) 2_544 . . . ?
K1 O2 C1 O1 -51.8(8) 3_544 . . . ?
K1 O2 C1 O1 43.4(6) 4_656 . . . ?
Eu1 O2 C1 C2 -12.5(7) 2_544 . . . ?
K1 O2 C1 C2 130.4(4) 3_544 . . . ?
K1 O2 C1 C2 -134.4(5) 4_656 . . . ?
Eu1 O2 C1 K1 121.9(3) 2_544 . . 4_656 ?
K1 O2 C1 K1 -95.2(3) 3_544 . . 4_656 ?
K1 O2 C1 Eu1 142.9(6) 3_544 . . 2_544 ?
K1 O2 C1 Eu1 -121.9(3) 4_656 . . 2_544 ?
Eu1 O2 C1 Eu1 130.1(13) 2_544 . . . ?
K1 O2 C1 Eu1 -87.0(15) 3_544 . . . ?
K1 O2 C1 Eu1 8.2(15) 4_656 . . . ?
Eu1 O1 C1 O2 -165.1(5) . . . . ?
K1 O1 C1 O2 -45.4(7) 4_656 . . . ?
Eu1 O1 C1 C2 12.8(7) . . . . ?
K1 O1 C1 C2 132.5(5) 4_656 . . . ?
Eu1 O1 C1 K1 -119.7(3) . . . 4_656 ?
Eu1 O1 C1 Eu1 -125.5(14) . . . 2_544 ?
K1 O1 C1 Eu1 -5.8(16) 4_656 . . 2_544 ?
K1 O1 C1 Eu1 119.7(3) 4_656 . . . ?
O6 Eu1 C1 O2 10.4(19) 3_454 . . . ?
O8 Eu1 C1 O2 52.4(15) 1_655 . . . ?
O5 Eu1 C1 O2 -165.6(15) . . . . ?
O9 Eu1 C1 O2 123.2(15) . . . . ?
O4 Eu1 C1 O2 -25.7(15) 2_554 . . . ?
O1 Eu1 C1 O2 45.4(14) . . . . ?
O2 Eu1 C1 O2 -92.5(15) 2_554 . . . ?
O3 Eu1 C1 O2 -155.1(16) . . . . ?
C2 Eu1 C1 O2 -45.3(15) 2_554 . . . ?
C1 Eu1 C1 O2 -72.4(15) 2_554 . . . ?
C2 Eu1 C1 O2 -146.4(17) . . . . ?
O6 Eu1 C1 O1 -34.9(9) 3_454 . . . ?
O8 Eu1 C1 O1 7.0(5) 1_655 . . . ?
O5 Eu1 C1 O1 149.0(4) . . . . ?
O9 Eu1 C1 O1 77.8(5) . . . . ?
O4 Eu1 C1 O1 -71.1(5) 2_554 . . . ?
O2 Eu1 C1 O1 -137.9(5) 2_554 . . . ?
O3 Eu1 C1 O1 159.5(5) . . . . ?
C2 Eu1 C1 O1 -90.6(5) 2_554 . . . ?
C1 Eu1 C1 O1 -117.7(5) 2_554 . . . ?
C2 Eu1 C1 O1 168.2(6) . . . . ?
O6 Eu1 C1 C2 156.8(6) 3_454 . . . ?
O8 Eu1 C1 C2 -161.2(3) 1_655 . . . ?
O5 Eu1 C1 C2 -19.2(4) . . . . ?
O9 Eu1 C1 C2 -90.4(3) . . . . ?
O4 Eu1 C1 C2 120.7(3) 2_554 . . . ?
O1 Eu1 C1 C2 -168.2(6) . . . . ?
O2 Eu1 C1 C2 53.9(3) 2_554 . . . ?
O3 Eu1 C1 C2 -8.8(3) . . . . ?
C2 Eu1 C1 C2 101.1(3) 2_554 . . . ?
C1 Eu1 C1 C2 74.0(3) 2_554 . . . ?
O6 Eu1 C1 K1 18.3(7) 3_454 . . 4_656 ?
O8 Eu1 C1 K1 60.22(17) 1_655 . . 4_656 ?
O5 Eu1 C1 K1 -157.76(17) . . . 4_656 ?
O9 Eu1 C1 K1 131.02(16) . . . 4_656 ?
O4 Eu1 C1 K1 -17.84(14) 2_554 . . 4_656 ?
O1 Eu1 C1 K1 53.2(4) . . . 4_656 ?
O2 Eu1 C1 K1 -84.63(16) 2_554 . . 4_656 ?
O3 Eu1 C1 K1 -147.3(3) . . . 4_656 ?
C2 Eu1 C1 K1 -37.42(16) 2_554 . . 4_656 ?
C1 Eu1 C1 K1 -64.52(10) 2_554 . . 4_656 ?
C2 Eu1 C1 K1 -138.5(4) . . . 4_656 ?
O6 Eu1 C1 Eu1 121.8(6) 3_454 . . 2_544 ?
O8 Eu1 C1 Eu1 163.7(4) 1_655 . . 2_544 ?
O5 Eu1 C1 Eu1 -54.2(4) . . . 2_544 ?
O9 Eu1 C1 Eu1 -125.5(4) . . . 2_544 ?
O4 Eu1 C1 Eu1 85.7(4) 2_554 . . 2_544 ?
O1 Eu1 C1 Eu1 156.7(7) . . . 2_544 ?
O2 Eu1 C1 Eu1 18.9(4) 2_554 . . 2_544 ?
O3 Eu1 C1 Eu1 -43.8(3) . . . 2_544 ?
C2 Eu1 C1 Eu1 66.1(4) 2_554 . . 2_544 ?
C1 Eu1 C1 Eu1 39.0(3) 2_554 . . 2_544 ?
C2 Eu1 C1 Eu1 -35.0(3) . . . 2_544 ?
Eu1 O4 C2 O3 -172.9(5) 2_544 . . . ?
K1 O4 C2 O3 -29.7(6) 4_556 . . . ?
K1 O4 C2 O3 62.4(7) 3_444 . . . ?
Eu1 O4 C2 C1 4.6(7) 2_544 . . . ?
K1 O4 C2 C1 147.8(5) 4_556 . . . ?
K1 O4 C2 C1 -120.1(5) 3_444 . . . ?
Eu1 O4 C2 K1 -143.2(3) 2_544 . . 4_556 ?
K1 O4 C2 K1 92.13(18) 3_444 . . 4_556 ?
K1 O4 C2 Eu1 143.2(3) 4_556 . . 2_544 ?
K1 O4 C2 Eu1 -124.7(4) 3_444 . . 2_544 ?
Eu1 O4 C2 Eu1 -126.8(11) 2_544 . . . ?
K1 O4 C2 Eu1 16.4(12) 4_556 . . . ?
K1 O4 C2 Eu1 108.5(11) 3_444 . . . ?
Eu1 O3 C2 O4 157.1(5) . . . . ?
K1 O3 C2 O4 33.3(7) 4_556 . . . ?
Eu1 O3 C2 C1 -20.5(7) . . . . ?
K1 O3 C2 C1 -144.3(4) 4_556 . . . ?
Eu1 O3 C2 K1 123.8(4) . . . 4_556 ?
Eu1 O3 C2 Eu1 136.1(17) . . . 2_544 ?
K1 O3 C2 Eu1 12.3(19) 4_556 . . 2_544 ?
K1 O3 C2 Eu1 -123.8(4) 4_556 . . . ?
O2 C1 C2 O4 5.5(8) . . . . ?
O1 C1 C2 O4 -172.5(6) . . . . ?
K1 C1 C2 O4 -88.4(7) 4_656 . . . ?
Eu1 C1 C2 O4 -3.2(5) 2_544 . . . ?
Eu1 C1 C2 O4 -164.0(6) . . . . ?
O2 C1 C2 O3 -176.7(6) . . . . ?
O1 C1 C2 O3 5.3(8) . . . . ?
K1 C1 C2 O3 89.4(7) 4_656 . . . ?
Eu1 C1 C2 O3 174.6(5) 2_544 . . . ?
Eu1 C1 C2 O3 13.8(4) . . . . ?
O2 C1 C2 K1 109.9(8) . . . 4_556 ?
O1 C1 C2 K1 -68.2(10) . . . 4_556 ?
K1 C1 C2 K1 16.0(12) 4_656 . . 4_556 ?
Eu1 C1 C2 K1 101.2(7) 2_544 . . 4_556 ?
Eu1 C1 C2 K1 -59.6(7) . . . 4_556 ?
O2 C1 C2 Eu1 8.7(5) . . . 2_544 ?
O1 C1 C2 Eu1 -169.3(5) . . . 2_544 ?
K1 C1 C2 Eu1 -85.2(5) 4_656 . . 2_544 ?
Eu1 C1 C2 Eu1 -160.80(16) . . . 2_544 ?
O2 C1 C2 Eu1 169.5(5) . . . . ?
O1 C1 C2 Eu1 -8.5(5) . . . . ?
K1 C1 C2 Eu1 75.6(5) 4_656 . . . ?
Eu1 C1 C2 Eu1 160.80(16) 2_544 . . . ?
O6 Eu1 C2 O4 -19.3(16) 3_454 . . . ?
O8 Eu1 C2 O4 158.7(12) 1_655 . . . ?
O5 Eu1 C2 O4 -60.1(12) . . . . ?
O9 Eu1 C2 O4 -133.1(12) . . . . ?
O4 Eu1 C2 O4 78.9(13) 2_554 . . . ?
O1 Eu1 C2 O4 142.6(13) . . . . ?
O2 Eu1 C2 O4 14.0(12) 2_554 . . . ?
O3 Eu1 C2 O4 -61.7(12) . . . . ?
C2 Eu1 C2 O4 59.3(12) 2_554 . . . ?
C1 Eu1 C2 O4 32.6(12) 2_554 . . . ?
C1 Eu1 C2 O4 137.2(14) . . . . ?
O6 Eu1 C2 O3 42.4(9) 3_454 . . . ?
O8 Eu1 C2 O3 -139.5(4) 1_655 . . . ?
O5 Eu1 C2 O3 1.6(5) . . . . ?
O9 Eu1 C2 O3 -71.3(4) . . . . ?
O4 Eu1 C2 O3 140.7(4) 2_554 . . . ?
O1 Eu1 C2 O3 -155.6(5) . . . . ?
O2 Eu1 C2 O3 75.7(4) 2_554 . . . ?
C2 Eu1 C2 O3 121.1(5) 2_554 . . . ?
C1 Eu1 C2 O3 94.4(4) 2_554 . . . ?
C1 Eu1 C2 O3 -161.0(6) . . . . ?
O6 Eu1 C2 C1 -156.5(6) 3_454 . . . ?
O8 Eu1 C2 C1 21.5(4) 1_655 . . . ?
O5 Eu1 C2 C1 162.7(3) . . . . ?
O9 Eu1 C2 C1 89.7(3) . . . . ?
O4 Eu1 C2 C1 -58.3(3) 2_554 . . . ?
O1 Eu1 C2 C1 5.4(3) . . . . ?
O2 Eu1 C2 C1 -123.2(3) 2_554 . . . ?
O3 Eu1 C2 C1 161.0(6) . . . . ?
C2 Eu1 C2 C1 -77.9(3) 2_554 . . . ?
C1 Eu1 C2 C1 -104.6(3) 2_554 . . . ?
O6 Eu1 C2 K1 -3.6(7) 3_454 . . 4_556 ?
O8 Eu1 C2 K1 174.42(15) 1_655 . . 4_556 ?
O5 Eu1 C2 K1 -44.40(17) . . . 4_556 ?
O9 Eu1 C2 K1 -117.38(15) . . . 4_556 ?
O4 Eu1 C2 K1 94.66(15) 2_554 . . 4_556 ?
O1 Eu1 C2 K1 158.3(3) . . . 4_556 ?
O2 Eu1 C2 K1 29.70(14) 2_554 . . 4_556 ?
O3 Eu1 C2 K1 -46.0(4) . . . 4_556 ?
C2 Eu1 C2 K1 75.03(11) 2_554 . . 4_556 ?
C1 Eu1 C2 K1 48.35(15) 2_554 . . 4_556 ?
C1 Eu1 C2 K1 152.9(4) . . . 4_556 ?
O6 Eu1 C2 Eu1 -120.6(6) 3_454 . . 2_544 ?
O8 Eu1 C2 Eu1 57.4(4) 1_655 . . 2_544 ?
O5 Eu1 C2 Eu1 -161.4(4) . . . 2_544 ?
O9 Eu1 C2 Eu1 125.6(4) . . . 2_544 ?
O4 Eu1 C2 Eu1 -22.3(4) 2_554 . . 2_544 ?
O1 Eu1 C2 Eu1 41.4(3) . . . 2_544 ?
O2 Eu1 C2 Eu1 -87.3(4) 2_554 . . 2_544 ?
O3 Eu1 C2 Eu1 -163.0(7) . . . 2_544 ?
C2 Eu1 C2 Eu1 -41.9(3) 2_554 . . 2_544 ?
C1 Eu1 C2 Eu1 -68.6(4) 2_554 . . 2_544 ?
C1 Eu1 C2 Eu1 36.0(3) . . . 2_544 ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.201
####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1008578'
_audit_update_record             
;
2014-06-16 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H2 K O9 S Tb'
_chemical_formula_weight         400.12

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'
K K 0.2009 0.2494 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   6.574(9)
_cell_length_b                   8.561(12)
_cell_length_c                   14.775(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.60(5)
_cell_angle_gamma                90.00
_cell_volume                     767.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2339
_cell_measurement_theta_min      2.3791
_cell_measurement_theta_max      27.4585

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    10.056
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5701
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1290
_reflns_number_gt                1206
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0570P)²+7.3512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1290
_refine_ls_number_parameters     127
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.239
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.33332(7) 0.76005(4) 0.08746(3) 0.0069(2) Uani 1 1 d . . .
K1 K -0.0325(4) 1.1560(3) 0.19859(18) 0.0278(6) Uani 1 1 d . . .
S1 S -0.2590(4) 0.8360(2) -0.02349(16) 0.0092(5) Uani 1 1 d . . .
O8 O -0.2943(13) 0.8114(9) -0.1261(5) 0.0228(16) Uani 1 1 d . . .
O1 O 0.2180(10) 0.5541(7) 0.1724(4) 0.0121(13) Uani 1 1 d . . .
O3 O 0.6065(11) 0.5553(8) 0.1569(5) 0.0134(14) Uani 1 1 d . . .
O5 O -0.0481(13) 0.7635(7) 0.0415(6) 0.0198(17) Uani 1 1 d . . .
O7 O -0.4392(12) 0.7630(7) -0.0020(6) 0.0142(16) Uani 1 1 d U . .
O2 O 0.3449(10) 0.3923(7) 0.3007(5) 0.0137(14) Uani 1 1 d . . .
O6 O -0.2492(11) 1.0049(7) -0.0022(5) 0.0153(14) Uani 1 1 d . . .
O4 O 0.7319(11) 0.3755(8) 0.2750(5) 0.0148(14) Uani 1 1 d . . .
C1 C 0.3649(15) 0.4692(10) 0.2317(6) 0.0105(19) Uani 1 1 d . . .
C2 C 0.5857(15) 0.4651(10) 0.2206(7) 0.0115(19) Uani 1 1 d . . .
O9 O 0.1796(11) 0.5909(8) -0.0520(5) 0.0181(15) Uani 1 1 d . . .
H9A H 0.1942 0.6329 -0.1013 0.027 Uiso 1 1 d R . .
H9B H 0.2471 0.5040 -0.0396 0.027 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O6 2.325(7) 3_575 ?
Tb1 O5 2.333(9) . ?
Tb1 O7 2.345(8) 1_655 ?
Tb1 O9 2.401(7) . ?
Tb1 O2 2.409(7) 2_655 ?
Tb1 O3 2.436(7) . ?
Tb1 O4 2.442(7) 2_655 ?
Tb1 O1 2.448(6) . ?
Tb1 K1 3.983(6) 3_575 ?
Tb1 K1 4.416(5) 2_545 ?
K1 O8 2.759(8) 3_575 ?
K1 O1 2.769(7) 2 ?
K1 O3 2.923(8) 2_655 ?
K1 O4 2.924(7) 1_465 ?
K1 O9 2.951(8) 3_575 ?
K1 O4 3.038(8) 2_655 ?
K1 O6 3.043(8) . ?
K1 O2 3.054(7) 2 ?
K1 O2 3.106(8) 1_565 ?
K1 C2 3.167(10) 2_655 ?
K1 C1 3.182(10) 2 ?
K1 S1 3.765(5) 3_575 ?
S1 O8 1.458(8) . ?
S1 O6 1.476(7) . ?
S1 O7 1.478(8) . ?
S1 O5 1.485(8) . ?
S1 K1 3.765(5) 3_575 ?
O8 K1 2.759(8) 3_575 ?
O1 C1 1.256(11) . ?
O1 K1 2.769(7) 2_545 ?
O3 C2 1.265(11) . ?
O3 K1 2.923(8) 2_645 ?
O7 Tb1 2.345(8) 1_455 ?
O2 C1 1.262(11) . ?
O2 Tb1 2.409(7) 2_645 ?
O2 K1 3.054(7) 2_545 ?
O2 K1 3.106(8) 1_545 ?
O6 Tb1 2.325(7) 3_575 ?
O4 C2 1.251(11) . ?
O4 Tb1 2.442(7) 2_645 ?
O4 K1 2.924(7) 1_645 ?
O4 K1 3.038(8) 2_645 ?
C1 C2 1.522(14) . ?
C1 K1 3.182(10) 2_545 ?
C2 K1 3.167(10) 2_645 ?
O9 K1 2.951(8) 3_575 ?
O9 H9A 0.8499 . ?
O9 H9B 0.8500 . ?

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
O6 Tb1 O5 80.0(2) 3_575 . ?
O6 Tb1 O7 75.9(2) 3_575 1_655 ?
O5 Tb1 O7 133.0(3) . 1_655 ?
O6 Tb1 O9 97.1(2) 3_575 . ?
O5 Tb1 O9 72.9(2) . . ?
O7 Tb1 O9 70.9(2) 1_655 . ?
O6 Tb1 O2 85.9(2) 3_575 2_655 ?
O5 Tb1 O2 139.1(2) . 2_655 ?
O7 Tb1 O2 78.4(3) 1_655 2_655 ?
O9 Tb1 O2 147.3(2) . 2_655 ?
O6 Tb1 O3 146.5(2) 3_575 . ?
O5 Tb1 O3 131.9(2) . . ?
O7 Tb1 O3 73.7(2) 1_655 . ?
O9 Tb1 O3 85.8(2) . . ?
O2 Tb1 O3 74.8(2) 2_655 . ?
O6 Tb1 O4 91.1(2) 3_575 2_655 ?
O5 Tb1 O4 74.0(3) . 2_655 ?
O7 Tb1 O4 144.9(2) 1_655 2_655 ?
O9 Tb1 O4 143.9(2) . 2_655 ?
O2 Tb1 O4 68.1(2) 2_655 2_655 ?
O3 Tb1 O4 106.1(2) . 2_655 ?
O6 Tb1 O1 147.7(2) 3_575 . ?
O5 Tb1 O1 69.4(2) . . ?
O7 Tb1 O1 133.4(2) 1_655 . ?
O9 Tb1 O1 84.0(2) . . ?
O2 Tb1 O1 110.5(2) 2_655 . ?
O3 Tb1 O1 65.7(2) . . ?
O4 Tb1 O1 71.1(2) 2_655 . ?
O6 Tb1 K1 49.56(17) 3_575 3_575 ?
O5 Tb1 K1 69.4(2) . 3_575 ?
O7 Tb1 K1 64.2(2) 1_655 3_575 ?
O9 Tb1 K1 47.51(19) . 3_575 ?
O2 Tb1 K1 126.16(17) 2_655 3_575 ?
O3 Tb1 K1 124.20(16) . 3_575 ?
O4 Tb1 K1 129.47(18) 2_655 3_575 ?
O1 Tb1 K1 123.29(16) . 3_575 ?
O6 Tb1 K1 118.92(17) 3_575 2_545 ?
O5 Tb1 K1 58.9(2) . 2_545 ?
O7 Tb1 K1 164.43(17) 1_655 2_545 ?
O9 Tb1 K1 109.64(18) . 2_545 ?
O2 Tb1 K1 96.93(19) 2_655 2_545 ?
O3 Tb1 K1 90.78(17) . 2_545 ?
O4 Tb1 K1 38.34(16) 2_655 2_545 ?
O1 Tb1 K1 34.45(16) . 2_545 ?
K1 Tb1 K1 128.29(11) 3_575 2_545 ?
O8 K1 O1 156.1(2) 3_575 2 ?
O8 K1 O3 69.1(2) 3_575 2_655 ?
O1 K1 O3 87.5(2) 2 2_655 ?
O8 K1 O4 133.8(2) 3_575 1_465 ?
O1 K1 O4 59.9(2) 2 1_465 ?
O3 K1 O4 114.1(2) 2_655 1_465 ?
O8 K1 O9 74.0(2) 3_575 3_575 ?
O1 K1 O9 129.0(2) 2 3_575 ?
O3 K1 O9 134.7(2) 2_655 3_575 ?
O4 K1 O9 74.8(2) 1_465 3_575 ?
O8 K1 O4 64.2(2) 3_575 2_655 ?
O1 K1 O4 95.7(2) 2 2_655 ?
O3 K1 O4 43.94(18) 2_655 2_655 ?
O4 K1 O4 150.85(13) 1_465 2_655 ?
O9 K1 O4 133.5(2) 3_575 2_655 ?
O8 K1 O6 78.9(2) 3_575 . ?
O1 K1 O6 111.9(2) 2 . ?
O3 K1 O6 123.0(2) 2_655 . ?
O4 K1 O6 122.1(2) 1_465 . ?
O9 K1 O6 72.4(2) 3_575 . ?
O4 K1 O6 80.04(19) 2_655 . ?
O8 K1 O2 134.5(2) 3_575 2 ?
O1 K1 O2 44.79(18) 2 2 ?
O3 K1 O2 103.7(2) 2_655 2 ?
O4 K1 O2 91.0(2) 1_465 2 ?
O9 K1 O2 120.9(2) 3_575 2 ?
O4 K1 O2 79.7(2) 2_655 2 ?
O6 K1 O2 68.01(19) . 2 ?
O8 K1 O2 61.8(2) 3_575 1_565 ?
O1 K1 O2 110.6(2) 2 1_565 ?
O3 K1 O2 58.3(2) 2_655 1_565 ?
O4 K1 O2 80.6(2) 1_465 1_565 ?
O9 K1 O2 81.6(2) 3_575 1_565 ?
O4 K1 O2 95.4(2) 2_655 1_565 ?
O6 K1 O2 137.55(19) . 1_565 ?
O2 K1 O2 153.17(11) 2 1_565 ?
O8 K1 C2 56.7(2) 3_575 2_655 ?
O1 K1 C2 99.7(2) 2 2_655 ?
O3 K1 C2 23.5(2) 2_655 2_655 ?
O4 K1 C2 137.6(2) 1_465 2_655 ?
O9 K1 C2 130.6(2) 3_575 2_655 ?
O4 K1 C2 23.1(2) 2_655 2_655 ?
O6 K1 C2 99.6(2) . 2_655 ?
O2 K1 C2 98.3(2) 2 2_655 ?
O2 K1 C2 72.6(2) 1_565 2_655 ?
O8 K1 C1 155.6(2) 3_575 2 ?
O1 K1 C1 23.1(2) 2 2 ?
O3 K1 C1 101.5(2) 2_655 2 ?
O4 K1 C1 70.5(2) 1_465 2 ?
O9 K1 C1 122.3(2) 3_575 2 ?
O4 K1 C1 93.1(2) 2_655 2 ?
O6 K1 C1 88.8(2) . 2 ?
O2 K1 C1 23.2(2) 2 2 ?
O2 K1 C1 133.6(2) 1_565 2 ?
C2 K1 C1 105.8(3) 2_655 2 ?
O8 K1 S1 18.83(16) 3_575 3_575 ?
O1 K1 S1 162.49(16) 2 3_575 ?
O3 K1 S1 84.81(18) 2_655 3_575 ?
O4 K1 S1 137.58(16) 1_465 3_575 ?
O9 K1 S1 65.93(15) 3_575 3_575 ?
O4 K1 S1 68.00(15) 2_655 3_575 ?
O6 K1 S1 60.59(16) . 3_575 ?
O2 K1 S1 122.43(15) 2 3_575 ?
O2 K1 S1 78.44(16) 1_565 3_575 ?
C2 K1 S1 67.99(19) 2_655 3_575 ?
C1 K1 S1 145.66(18) 2 3_575 ?
O8 S1 O6 109.8(4) . . ?
O8 S1 O7 110.0(4) . . ?
O6 S1 O7 109.9(4) . . ?
O8 S1 O5 110.4(5) . . ?
O6 S1 O5 108.6(4) . . ?
O7 S1 O5 108.1(4) . . ?
O8 S1 K1 37.7(3) . 3_575 ?
O6 S1 K1 97.8(3) . 3_575 ?
O7 S1 K1 144.8(3) . 3_575 ?
O5 S1 K1 81.8(4) . 3_575 ?
S1 O8 K1 123.5(4) . 3_575 ?
C1 O1 Tb1 117.9(6) . . ?
C1 O1 K1 97.3(5) . 2_545 ?
Tb1 O1 K1 115.5(3) . 2_545 ?
C2 O3 Tb1 118.7(6) . . ?
C2 O3 K1 89.1(5) . 2_645 ?
Tb1 O3 K1 116.1(3) . 2_645 ?
S1 O5 Tb1 145.6(5) . . ?
S1 O7 Tb1 149.7(4) . 1_455 ?
C1 O2 Tb1 117.5(6) . 2_645 ?
C1 O2 K1 84.1(5) . 2_545 ?
Tb1 O2 K1 139.4(3) 2_645 2_545 ?
C1 O2 K1 105.0(5) . 1_545 ?
Tb1 O2 K1 110.7(2) 2_645 1_545 ?
K1 O2 K1 94.0(2) 2_545 1_545 ?
S1 O6 Tb1 138.7(4) . 3_575 ?
S1 O6 K1 126.2(4) . . ?
Tb1 O6 K1 94.9(2) 3_575 . ?
C2 O4 Tb1 116.4(6) . 2_645 ?
C2 O4 K1 122.5(6) . 1_645 ?
Tb1 O4 K1 110.5(2) 2_645 1_645 ?
C2 O4 K1 84.2(5) . 2_645 ?
Tb1 O4 K1 121.8(3) 2_645 2_645 ?
K1 O4 K1 98.2(2) 1_645 2_645 ?
O1 C1 O2 125.0(9) . . ?
O1 C1 C2 116.6(8) . . ?
O2 C1 C2 118.4(8) . . ?
O1 C1 K1 59.7(5) . 2_545 ?
O2 C1 K1 72.7(5) . 2_545 ?
C2 C1 K1 148.0(5) . 2_545 ?
O4 C2 O3 125.1(9) . . ?
O4 C2 C1 118.3(8) . . ?
O3 C2 C1 116.5(8) . . ?
O4 C2 K1 72.6(5) . 2_645 ?
O3 C2 K1 67.4(5) . 2_645 ?
C1 C2 K1 137.1(5) . 2_645 ?
Tb1 O9 K1 95.6(3) . 3_575 ?
Tb1 O9 H9A 109.4 . . ?
K1 O9 H9A 34.3 3_575 . ?
Tb1 O9 H9B 109.3 . . ?
K1 O9 H9B 143.0 3_575 . ?
H9A O9 H9B 109.5 . . ?

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
O6 S1 O8 K1 76.7(5) . . . 3_575 ?
O7 S1 O8 K1 -162.2(4) . . . 3_575 ?
O5 S1 O8 K1 -43.0(6) . . . 3_575 ?
O6 Tb1 O1 C1 -159.4(6) 3_575 . . . ?
O5 Tb1 O1 C1 -179.0(7) . . . . ?
O7 Tb1 O1 C1 50.6(7) 1_655 . . . ?
O9 Tb1 O1 C1 106.9(6) . . . . ?
O2 Tb1 O1 C1 -42.8(7) 2_655 . . . ?
O3 Tb1 O1 C1 18.8(6) . . . . ?
O4 Tb1 O1 C1 -99.6(7) 2_655 . . . ?
K1 Tb1 O1 C1 135.0(6) 3_575 . . . ?
K1 Tb1 O1 C1 -114.3(7) 2_545 . . . ?
O6 Tb1 O1 K1 -45.1(5) 3_575 . . 2_545 ?
O5 Tb1 O1 K1 -64.7(3) . . . 2_545 ?
O7 Tb1 O1 K1 164.9(3) 1_655 . . 2_545 ?
O9 Tb1 O1 K1 -138.8(3) . . . 2_545 ?
O2 Tb1 O1 K1 71.5(3) 2_655 . . 2_545 ?
O3 Tb1 O1 K1 133.1(3) . . . 2_545 ?
O4 Tb1 O1 K1 14.7(2) 2_655 . . 2_545 ?
K1 Tb1 O1 K1 -110.7(2) 3_575 . . 2_545 ?
O6 Tb1 O3 C2 162.0(6) 3_575 . . . ?
O5 Tb1 O3 C2 -39.0(8) . . . . ?
O7 Tb1 O3 C2 -172.8(7) 1_655 . . . ?
O9 Tb1 O3 C2 -101.5(7) . . . . ?
O2 Tb1 O3 C2 105.1(7) 2_655 . . . ?
O4 Tb1 O3 C2 43.7(7) 2_655 . . . ?
O1 Tb1 O3 C2 -16.3(6) . . . . ?
K1 Tb1 O3 C2 -131.2(6) 3_575 . . . ?
K1 Tb1 O3 C2 8.1(6) 2_545 . . . ?
O6 Tb1 O3 K1 57.7(5) 3_575 . . 2_645 ?
O5 Tb1 O3 K1 -143.3(3) . . . 2_645 ?
O7 Tb1 O3 K1 82.8(3) 1_655 . . 2_645 ?
O9 Tb1 O3 K1 154.1(3) . . . 2_645 ?
O2 Tb1 O3 K1 0.7(3) 2_655 . . 2_645 ?
O4 Tb1 O3 K1 -60.6(3) 2_655 . . 2_645 ?
O1 Tb1 O3 K1 -120.6(3) . . . 2_645 ?
K1 Tb1 O3 K1 124.4(2) 3_575 . . 2_645 ?
K1 Tb1 O3 K1 -96.2(2) 2_545 . . 2_645 ?
O8 S1 O5 Tb1 60.3(9) . . . . ?
O6 S1 O5 Tb1 -60.2(9) . . . . ?
O7 S1 O5 Tb1 -179.4(7) . . . . ?
K1 S1 O5 Tb1 35.4(7) 3_575 . . . ?
O6 Tb1 O5 S1 15.0(8) 3_575 . . . ?
O7 Tb1 O5 S1 -44.7(9) 1_655 . . . ?
O9 Tb1 O5 S1 -85.6(8) . . . . ?
O2 Tb1 O5 S1 86.6(9) 2_655 . . . ?
O3 Tb1 O5 S1 -153.4(7) . . . . ?
O4 Tb1 O5 S1 109.1(8) 2_655 . . . ?
O1 Tb1 O5 S1 -175.5(9) . . . . ?
K1 Tb1 O5 S1 -35.4(8) 3_575 . . . ?
K1 Tb1 O5 S1 147.9(9) 2_545 . . . ?
O8 S1 O7 Tb1 -149.2(8) . . . 1_455 ?
O6 S1 O7 Tb1 -28.1(10) . . . 1_455 ?
O5 S1 O7 Tb1 90.2(9) . . . 1_455 ?
K1 S1 O7 Tb1 -168.1(5) 3_575 . . 1_455 ?
O8 S1 O6 Tb1 14.1(7) . . . 3_575 ?
O7 S1 O6 Tb1 -107.1(6) . . . 3_575 ?
O5 S1 O6 Tb1 134.8(6) . . . 3_575 ?
K1 S1 O6 Tb1 50.9(6) 3_575 . . 3_575 ?
O8 S1 O6 K1 -157.8(4) . . . . ?
O7 S1 O6 K1 81.1(5) . . . . ?
O5 S1 O6 K1 -37.0(6) . . . . ?
K1 S1 O6 K1 -120.9(3) 3_575 . . . ?
O8 K1 O6 S1 97.8(5) 3_575 . . . ?
O1 K1 O6 S1 -59.9(5) 2 . . . ?
O3 K1 O6 S1 41.9(5) 2_655 . . . ?
O4 K1 O6 S1 -127.1(4) 1_465 . . . ?
O9 K1 O6 S1 174.4(5) 3_575 . . . ?
O4 K1 O6 S1 32.3(4) 2_655 . . . ?
O2 K1 O6 S1 -50.5(4) 2 . . . ?
O2 K1 O6 S1 119.4(4) 1_565 . . . ?
C2 K1 O6 S1 44.7(5) 2_655 . . . ?
C1 K1 O6 S1 -61.1(5) 2 . . . ?
S1 K1 O6 S1 102.6(4) 3_575 . . . ?
O8 K1 O6 Tb1 -76.8(2) 3_575 . . 3_575 ?
O1 K1 O6 Tb1 125.6(2) 2 . . 3_575 ?
O3 K1 O6 Tb1 -132.6(2) 2_655 . . 3_575 ?
O4 K1 O6 Tb1 58.3(3) 1_465 . . 3_575 ?
O9 K1 O6 Tb1 -0.2(2) 3_575 . . 3_575 ?
O4 K1 O6 Tb1 -142.3(2) 2_655 . . 3_575 ?
O2 K1 O6 Tb1 135.0(3) 2 . . 3_575 ?
O2 K1 O6 Tb1 -55.2(3) 1_565 . . 3_575 ?
C2 K1 O6 Tb1 -129.9(2) 2_655 . . 3_575 ?
C1 K1 O6 Tb1 124.3(2) 2 . . 3_575 ?
S1 K1 O6 Tb1 -71.99(17) 3_575 . . 3_575 ?
Tb1 O1 C1 O2 157.9(7) . . . . ?
K1 O1 C1 O2 33.8(9) 2_545 . . . ?
Tb1 O1 C1 C2 -19.7(9) . . . . ?
K1 O1 C1 C2 -143.7(6) 2_545 . . . ?
Tb1 O1 C1 K1 124.0(5) . . . 2_545 ?
Tb1 O2 C1 O1 -174.1(7) 2_645 . . . ?
K1 O2 C1 O1 -30.2(9) 2_545 . . . ?
K1 O2 C1 O1 62.4(10) 1_545 . . . ?
Tb1 O2 C1 C2 3.5(9) 2_645 . . . ?
K1 O2 C1 C2 147.3(7) 2_545 . . . ?
K1 O2 C1 C2 -120.1(6) 1_545 . . . ?
Tb1 O2 C1 K1 -143.8(5) 2_645 . . 2_545 ?
K1 O2 C1 K1 92.6(3) 1_545 . . 2_545 ?
Tb1 O4 C2 O3 167.2(7) 2_645 . . . ?
K1 O4 C2 O3 -51.6(11) 1_645 . . . ?
K1 O4 C2 O3 44.5(9) 2_645 . . . ?
Tb1 O4 C2 C1 -11.9(10) 2_645 . . . ?
K1 O4 C2 C1 129.2(6) 1_645 . . . ?
K1 O4 C2 C1 -134.7(7) 2_645 . . . ?
Tb1 O4 C2 K1 122.7(4) 2_645 . . 2_645 ?
K1 O4 C2 K1 -96.1(5) 1_645 . . 2_645 ?
Tb1 O3 C2 O4 -166.0(7) . . . . ?
K1 O3 C2 O4 -46.5(9) 2_645 . . . ?
Tb1 O3 C2 C1 13.2(9) . . . . ?
K1 O3 C2 C1 132.7(6) 2_645 . . . ?
Tb1 O3 C2 K1 -119.5(5) . . . 2_645 ?
O1 C1 C2 O4 -176.3(8) . . . . ?
O2 C1 C2 O4 6.0(12) . . . . ?
K1 C1 C2 O4 109.1(11) 2_545 . . . ?
O1 C1 C2 O3 4.5(11) . . . . ?
O2 C1 C2 O3 -173.3(8) . . . . ?
K1 C1 C2 O3 -70.2(13) 2_545 . . . ?
O1 C1 C2 K1 89.1(10) . . . 2_645 ?
O2 C1 C2 K1 -88.7(10) . . . 2_645 ?
K1 C1 C2 K1 14.4(16) 2_545 . . 2_645 ?
O6 Tb1 O9 K1 0.3(2) 3_575 . . 3_575 ?
O5 Tb1 O9 K1 77.5(2) . . . 3_575 ?
O7 Tb1 O9 K1 -72.1(2) 1_655 . . 3_575 ?
O2 Tb1 O9 K1 -93.1(4) 2_655 . . 3_575 ?
O3 Tb1 O9 K1 -146.2(2) . . . 3_575 ?
O4 Tb1 O9 K1 101.9(4) 2_655 . . 3_575 ?
O1 Tb1 O9 K1 147.7(2) . . . 3_575 ?
K1 Tb1 O9 K1 124.42(15) 2_545 . . 3_575 ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         3.434
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.284
####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1008579'
_audit_update_record             
;
2014-06-16 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H2 Dy K O9 S'
_chemical_formula_weight         403.70

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   6.551(2)
_cell_length_b                   8.512(3)
_cell_length_c                   14.719(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.515(12)
_cell_angle_gamma                90.00
_cell_volume                     758.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2284
_cell_measurement_theta_min      2.9963
_cell_measurement_theta_max      27.4740

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    10.709
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6369
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1676
_reflns_number_gt                1583
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0271P)²+0.8515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1676
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.16628(2) -0.239677(17) -0.087855(12) 0.00673(7) Uani 1 1 d . . .
K1 K 0.46747(15) -0.34338(12) -0.30155(7) 0.0283(2) Uani 1 1 d . . .
S1 S 0.75864(13) -0.16400(9) 0.02313(6) 0.00912(17) Uani 1 1 d . . .
O9 O 1.3169(4) -0.4083(3) 0.0506(2) 0.0173(6) Uani 1 1 d . . .
H9A H 1.3777 -0.5006 0.0447 0.021 Uiso 1 1 d R . .
H9B H 1.3130 -0.3799 0.1088 0.021 Uiso 1 1 d R . .
O2 O 0.8949(4) -0.4436(3) -0.15657(19) 0.0148(5) Uani 1 1 d . . .
O3 O 1.2824(4) -0.4446(3) -0.17210(19) 0.0139(5) Uani 1 1 d . . .
O4 O 1.1539(4) -0.6079(3) -0.30086(19) 0.0140(5) Uani 1 1 d . . .
O6 O 0.7953(5) -0.1896(4) 0.1257(2) 0.0238(6) Uani 1 1 d . . .
O5 O 0.9393(5) -0.2363(3) 0.0012(2) 0.0153(6) Uani 1 1 d . . .
O7 O 0.5485(5) -0.2359(3) -0.0416(3) 0.0197(7) Uani 1 1 d . . .
O1 O 0.7684(4) -0.6241(3) -0.2753(2) 0.0159(5) Uani 1 1 d . . .
O8 O 0.7480(4) 0.0067(3) 0.0021(2) 0.0170(6) Uani 1 1 d . . .
C1 C 0.9144(5) -0.5352(4) -0.2203(3) 0.0105(7) Uani 1 1 d . . .
C2 C 1.1361(5) -0.5306(4) -0.2319(3) 0.0113(7) 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
Dy1 O8 2.302(3) 3_755 ?
Dy1 O5 2.329(3) . ?
Dy1 O7 2.330(3) 1_655 ?
Dy1 O9 2.376(3) . ?
Dy1 O4 2.390(3) 2_754 ?
Dy1 O2 2.412(3) . ?
Dy1 O1 2.422(3) 2_754 ?
Dy1 O3 2.425(2) . ?
Dy1 K1 3.9729(15) 4_656 ?
Dy1 K1 4.3952(13) 1_655 ?
K1 O6 2.756(3) 4 ?
K1 O3 2.759(3) 1_455 ?
K1 O1 2.914(3) 2_654 ?
K1 O2 2.923(3) . ?
K1 O9 2.942(3) 4_455 ?
K1 O1 3.027(3) . ?
K1 O8 3.024(3) 2_644 ?
K1 O4 3.050(3) 1_455 ?
K1 O4 3.095(3) 2_754 ?
K1 C1 3.160(4) . ?
K1 C2 3.164(3) 1_455 ?
K1 S1 3.7513(14) 4 ?
S1 O6 1.452(3) . ?
S1 O7 1.474(3) . ?
S1 O5 1.475(3) . ?
S1 O8 1.481(3) . ?
S1 K1 3.7513(14) 4_556 ?
O9 K1 2.942(3) 4_656 ?
O9 H9A 0.9000 . ?
O9 H9B 0.9000 . ?
O2 C1 1.263(4) . ?
O3 C2 1.259(4) . ?
O3 K1 2.759(3) 1_655 ?
O4 C2 1.252(4) . ?
O4 Dy1 2.390(3) 2_744 ?
O4 K1 3.050(3) 1_655 ?
O4 K1 3.095(3) 2_744 ?
O6 K1 2.756(3) 4_556 ?
O7 Dy1 2.330(3) 1_455 ?
O1 C1 1.245(4) . ?
O1 Dy1 2.422(3) 2_744 ?
O1 K1 2.914(3) 2_644 ?
O8 Dy1 2.302(3) 3_755 ?
O8 K1 3.024(3) 2_654 ?
C1 C2 1.526(4) . ?
C2 K1 3.164(3) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Dy1 O5 75.83(9) 3_755 . ?
O8 Dy1 O7 79.55(9) 3_755 1_655 ?
O5 Dy1 O7 132.99(12) . 1_655 ?
O8 Dy1 O9 96.69(10) 3_755 . ?
O5 Dy1 O9 70.72(9) . . ?
O7 Dy1 O9 73.21(10) 1_655 . ?
O8 Dy1 O4 86.40(9) 3_755 2_754 ?
O5 Dy1 O4 78.33(10) . 2_754 ?
O7 Dy1 O4 139.19(10) 1_655 2_754 ?
O9 Dy1 O4 146.99(8) . 2_754 ?
O8 Dy1 O2 146.69(8) 3_755 . ?
O5 Dy1 O2 73.61(9) . . ?
O7 Dy1 O2 132.03(9) 1_655 . ?
O9 Dy1 O2 85.53(9) . . ?
O4 Dy1 O2 74.80(9) 2_754 . ?
O8 Dy1 O1 91.27(9) 3_755 2_754 ?
O5 Dy1 O1 144.80(9) . 2_754 ?
O7 Dy1 O1 74.04(10) 1_655 2_754 ?
O9 Dy1 O1 144.18(8) . 2_754 ?
O4 Dy1 O1 68.14(8) 2_754 2_754 ?
O2 Dy1 O1 106.27(9) . 2_754 ?
O8 Dy1 O3 147.29(8) 3_755 . ?
O5 Dy1 O3 133.61(8) . . ?
O7 Dy1 O3 69.31(9) 1_655 . ?
O9 Dy1 O3 83.99(9) . . ?
O4 Dy1 O3 110.62(9) 2_754 . ?
O2 Dy1 O3 66.01(8) . . ?
O1 Dy1 O3 71.16(8) 2_754 . ?
O8 Dy1 K1 49.26(7) 3_755 4_656 ?
O5 Dy1 K1 64.25(8) . 4_656 ?
O7 Dy1 K1 69.27(9) 1_655 4_656 ?
O9 Dy1 K1 47.43(7) . 4_656 ?
O4 Dy1 K1 126.34(6) 2_754 4_656 ?
O2 Dy1 K1 124.03(6) . 4_656 ?
O1 Dy1 K1 129.46(7) 2_754 4_656 ?
O3 Dy1 K1 123.01(6) . 4_656 ?
O8 Dy1 K1 118.89(6) 3_755 1_655 ?
O5 Dy1 K1 164.51(7) . 1_655 ?
O7 Dy1 K1 59.01(9) 1_655 1_655 ?
O9 Dy1 K1 109.85(6) . 1_655 ?
O4 Dy1 K1 96.93(6) 2_754 1_655 ?
O2 Dy1 K1 90.93(6) . 1_655 ?
O1 Dy1 K1 38.37(6) 2_754 1_655 ?
O3 Dy1 K1 34.40(6) . 1_655 ?
K1 Dy1 K1 128.18(3) 4_656 1_655 ?
O6 K1 O3 156.04(9) 4 1_455 ?
O6 K1 O1 133.90(9) 4 2_654 ?
O3 K1 O1 59.55(8) 1_455 2_654 ?
O6 K1 O2 69.04(9) 4 . ?
O3 K1 O2 87.48(8) 1_455 . ?
O1 K1 O2 113.92(8) 2_654 . ?
O6 K1 O9 74.27(8) 4 4_455 ?
O3 K1 O9 128.81(8) 1_455 4_455 ?
O1 K1 O9 75.13(7) 2_654 4_455 ?
O2 K1 O9 135.12(8) . 4_455 ?
O6 K1 O1 64.13(8) 4 . ?
O3 K1 O1 95.88(8) 1_455 . ?
O1 K1 O1 150.75(5) 2_654 . ?
O2 K1 O1 44.08(7) . . ?
O9 K1 O1 133.37(8) 4_455 . ?
O6 K1 O8 78.79(8) 4 2_644 ?
O3 K1 O8 112.23(8) 1_455 2_644 ?
O1 K1 O8 122.06(8) 2_654 2_644 ?
O2 K1 O8 123.23(8) . 2_644 ?
O9 K1 O8 71.71(8) 4_455 2_644 ?
O1 K1 O8 80.15(7) . 2_644 ?
O6 K1 O4 134.61(9) 4 1_455 ?
O3 K1 O4 44.99(7) 1_455 1_455 ?
O1 K1 O4 90.78(8) 2_654 1_455 ?
O2 K1 O4 103.90(8) . 1_455 ?
O9 K1 O4 120.30(8) 4_455 1_455 ?
O1 K1 O4 79.83(7) . 1_455 ?
O8 K1 O4 68.20(7) 2_644 1_455 ?
O6 K1 O4 61.64(8) 4 2_754 ?
O3 K1 O4 110.36(8) 1_455 2_754 ?
O1 K1 O4 80.86(8) 2_654 2_754 ?
O2 K1 O4 57.89(8) . 2_754 ?
O9 K1 O4 82.40(7) 4_455 2_754 ?
O1 K1 O4 95.04(7) . 2_754 ?
O8 K1 O4 137.41(7) 2_644 2_754 ?
O4 K1 O4 153.07(4) 1_455 2_754 ?
O6 K1 C1 56.84(9) 4 . ?
O3 K1 C1 99.54(8) 1_455 . ?
O1 K1 C1 137.40(9) 2_654 . ?
O2 K1 C1 23.55(8) . . ?
O9 K1 C1 130.98(8) 4_455 . ?
O1 K1 C1 23.10(8) . . ?
O8 K1 C1 99.78(9) 2_644 . ?
O4 K1 C1 98.33(8) 1_455 . ?
O4 K1 C1 72.34(8) 2_754 . ?
O6 K1 C2 155.58(10) 4 1_455 ?
O3 K1 C2 23.27(8) 1_455 1_455 ?
O1 K1 C2 70.44(8) 2_654 1_455 ?
O2 K1 C2 101.58(9) . 1_455 ?
O9 K1 C2 121.96(8) 4_455 1_455 ?
O1 K1 C2 93.16(8) . 1_455 ?
O8 K1 C2 88.97(9) 2_644 1_455 ?
O4 K1 C2 23.15(8) 1_455 1_455 ?
O4 K1 C2 133.62(9) 2_754 1_455 ?
C1 K1 C2 105.56(9) . 1_455 ?
O6 K1 S1 18.92(6) 4 4 ?
O3 K1 S1 162.56(6) 1_455 4 ?
O1 K1 S1 137.85(6) 2_654 4 ?
O2 K1 S1 84.83(6) . 4 ?
O9 K1 S1 66.02(5) 4_455 4 ?
O1 K1 S1 67.85(5) . 4 ?
O8 K1 S1 60.37(5) 2_644 4 ?
O4 K1 S1 122.35(6) 1_455 4 ?
O4 K1 S1 78.49(5) 2_754 4 ?
C1 K1 S1 68.14(7) . 4 ?
C2 K1 S1 145.50(7) 1_455 4 ?
O6 S1 O7 110.58(18) . . ?
O6 S1 O5 109.76(18) . . ?
O7 S1 O5 108.32(17) . . ?
O6 S1 O8 109.88(17) . . ?
O7 S1 O8 108.32(16) . . ?
O5 S1 O8 109.95(14) . . ?
O6 S1 K1 38.01(11) . 4_556 ?
O7 S1 K1 81.76(14) . 4_556 ?
O5 S1 K1 145.03(13) . 4_556 ?
O8 S1 K1 97.55(10) . 4_556 ?
Dy1 O9 K1 96.08(9) . 4_656 ?
Dy1 O9 H9A 120.0 . . ?
K1 O9 H9A 132.1 4_656 . ?
Dy1 O9 H9B 120.0 . . ?
K1 O9 H9B 39.1 4_656 . ?
H9A O9 H9B 120.0 . . ?
C1 O2 Dy1 119.2(2) . . ?
C1 O2 K1 88.8(2) . . ?
Dy1 O2 K1 116.25(10) . . ?
C2 O3 Dy1 118.2(2) . . ?
C2 O3 K1 96.7(2) . 1_655 ?
Dy1 O3 K1 115.82(10) . 1_655 ?
C2 O4 Dy1 118.2(2) . 2_744 ?
C2 O4 K1 83.5(2) . 1_655 ?
Dy1 O4 K1 139.44(11) 2_744 1_655 ?
C2 O4 K1 104.6(2) . 2_744 ?
Dy1 O4 K1 111.05(9) 2_744 2_744 ?
K1 O4 K1 93.71(7) 1_655 2_744 ?
S1 O6 K1 123.07(16) . 4_556 ?
S1 O5 Dy1 150.12(17) . . ?
S1 O7 Dy1 145.86(18) . 1_455 ?
C1 O1 Dy1 116.9(2) . 2_744 ?
C1 O1 K1 121.7(2) . 2_644 ?
Dy1 O1 K1 110.58(9) 2_744 2_644 ?
C1 O1 K1 84.5(2) . . ?
Dy1 O1 K1 121.90(11) 2_744 . ?
K1 O1 K1 97.98(7) 2_644 . ?
S1 O8 Dy1 138.46(17) . 3_755 ?
S1 O8 K1 125.79(15) . 2_654 ?
Dy1 O8 K1 95.52(9) 3_755 2_654 ?
O1 C1 O2 126.0(3) . . ?
O1 C1 C2 118.0(3) . . ?
O2 C1 C2 116.0(3) . . ?
O1 C1 K1 72.44(19) . . ?
O2 C1 K1 67.64(19) . . ?
C2 C1 K1 136.7(2) . . ?
O4 C2 O3 126.1(3) . . ?
O4 C2 C1 117.8(3) . . ?
O3 C2 C1 116.0(3) . . ?
O4 C2 K1 73.32(19) . 1_655 ?
O3 C2 K1 59.98(18) . 1_655 ?
C1 C2 K1 148.1(2) . 1_655 ?

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
O8 Dy1 O9 K1 0.08(8) 3_755 . . 4_656 ?
O5 Dy1 O9 K1 -72.33(9) . . . 4_656 ?
O7 Dy1 O9 K1 77.02(9) 1_655 . . 4_656 ?
O4 Dy1 O9 K1 -93.61(17) 2_754 . . 4_656 ?
O2 Dy1 O9 K1 -146.51(8) . . . 4_656 ?
O1 Dy1 O9 K1 101.65(15) 2_754 . . 4_656 ?
O3 Dy1 O9 K1 147.18(8) . . . 4_656 ?
K1 Dy1 O9 K1 124.11(5) 1_655 . . 4_656 ?
O8 Dy1 O2 C1 163.0(2) 3_755 . . . ?
O5 Dy1 O2 C1 -172.8(3) . . . . ?
O7 Dy1 O2 C1 -39.0(3) 1_655 . . . ?
O9 Dy1 O2 C1 -101.6(3) . . . . ?
O4 Dy1 O2 C1 105.2(3) 2_754 . . . ?
O1 Dy1 O2 C1 44.0(3) 2_754 . . . ?
O3 Dy1 O2 C1 -16.2(3) . . . . ?
K1 Dy1 O2 C1 -130.9(2) 4_656 . . . ?
K1 Dy1 O2 C1 8.3(3) 1_655 . . . ?
O8 Dy1 O2 K1 58.6(2) 3_755 . . . ?
O5 Dy1 O2 K1 82.82(11) . . . . ?
O7 Dy1 O2 K1 -143.40(13) 1_655 . . . ?
O9 Dy1 O2 K1 154.02(10) . . . . ?
O4 Dy1 O2 K1 0.78(9) 2_754 . . . ?
O1 Dy1 O2 K1 -60.45(11) 2_754 . . . ?
O3 Dy1 O2 K1 -120.57(12) . . . . ?
K1 Dy1 O2 K1 124.66(8) 4_656 . . . ?
K1 Dy1 O2 K1 -96.14(8) 1_655 . . . ?
O6 K1 O2 C1 -54.03(19) 4 . . . ?
O3 K1 O2 C1 121.1(2) 1_455 . . . ?
O1 K1 O2 C1 176.00(19) 2_654 . . . ?
O9 K1 O2 C1 -91.3(2) 4_455 . . . ?
O1 K1 O2 C1 19.94(18) . . . . ?
O8 K1 O2 C1 6.0(2) 2_644 . . . ?
O4 K1 O2 C1 78.8(2) 1_455 . . . ?
O4 K1 O2 C1 -122.9(2) 2_754 . . . ?
C2 K1 O2 C1 102.4(2) 1_455 . . . ?
S1 K1 O2 C1 -43.27(19) 4 . . . ?
O6 K1 O2 Dy1 68.20(11) 4 . . . ?
O3 K1 O2 Dy1 -116.71(10) 1_455 . . . ?
O1 K1 O2 Dy1 -61.77(12) 2_654 . . . ?
O9 K1 O2 Dy1 30.96(16) 4_455 . . . ?
O1 K1 O2 Dy1 142.17(14) . . . . ?
O8 K1 O2 Dy1 128.21(10) 2_644 . . . ?
O4 K1 O2 Dy1 -158.96(9) 1_455 . . . ?
O4 K1 O2 Dy1 -0.69(8) 2_754 . . . ?
C1 K1 O2 Dy1 122.2(2) . . . . ?
C2 K1 O2 Dy1 -135.34(10) 1_455 . . . ?
S1 K1 O2 Dy1 78.96(9) 4 . . . ?
O8 Dy1 O3 C2 -160.3(2) 3_755 . . . ?
O5 Dy1 O3 C2 50.7(3) . . . . ?
O7 Dy1 O3 C2 -179.0(3) 1_655 . . . ?
O9 Dy1 O3 C2 106.7(3) . . . . ?
O4 Dy1 O3 C2 -42.8(3) 2_754 . . . ?
O2 Dy1 O3 C2 18.9(2) . . . . ?
O1 Dy1 O3 C2 -99.5(3) 2_754 . . . ?
K1 Dy1 O3 C2 135.1(2) 4_656 . . . ?
K1 Dy1 O3 C2 -114.0(3) 1_655 . . . ?
O8 Dy1 O3 K1 -46.2(2) 3_755 . . 1_655 ?
O5 Dy1 O3 K1 164.69(11) . . . 1_655 ?
O7 Dy1 O3 K1 -64.99(12) 1_655 . . 1_655 ?
O9 Dy1 O3 K1 -139.28(11) . . . 1_655 ?
O4 Dy1 O3 K1 71.25(11) 2_754 . . 1_655 ?
O2 Dy1 O3 K1 132.95(13) . . . 1_655 ?
O1 Dy1 O3 K1 14.53(9) 2_754 . . 1_655 ?
K1 Dy1 O3 K1 -110.86(9) 4_656 . . 1_655 ?
O7 S1 O6 K1 -43.2(2) . . . 4_556 ?
O5 S1 O6 K1 -162.62(16) . . . 4_556 ?
O8 S1 O6 K1 76.4(2) . . . 4_556 ?
O6 S1 O5 Dy1 -149.4(3) . . . . ?
O7 S1 O5 Dy1 89.8(4) . . . . ?
O8 S1 O5 Dy1 -28.4(4) . . . . ?
K1 S1 O5 Dy1 -168.1(2) 4_556 . . . ?
O8 Dy1 O5 S1 63.0(4) 3_755 . . . ?
O7 Dy1 O5 S1 123.6(4) 1_655 . . . ?
O9 Dy1 O5 S1 165.5(4) . . . . ?
O4 Dy1 O5 S1 -26.2(4) 2_754 . . . ?
O2 Dy1 O5 S1 -103.6(4) . . . . ?
O1 Dy1 O5 S1 -8.4(5) 2_754 . . . ?
O3 Dy1 O5 S1 -133.6(3) . . . . ?
K1 Dy1 O5 S1 114.3(4) 4_656 . . . ?
K1 Dy1 O5 S1 -99.7(3) 1_655 . . . ?
O6 S1 O7 Dy1 60.6(4) . . . 1_455 ?
O5 S1 O7 Dy1 -179.1(3) . . . 1_455 ?
O8 S1 O7 Dy1 -59.9(4) . . . 1_455 ?
K1 S1 O7 Dy1 35.4(3) 4_556 . . 1_455 ?
O6 K1 O1 C1 65.6(2) 4 . . . ?
O3 K1 O1 C1 -100.5(2) 1_455 . . . ?
O1 K1 O1 C1 -69.7(3) 2_654 . . . ?
O2 K1 O1 C1 -20.33(18) . . . . ?
O9 K1 O1 C1 94.9(2) 4_455 . . . ?
O8 K1 O1 C1 147.9(2) 2_644 . . . ?
O4 K1 O1 C1 -142.7(2) 1_455 . . . ?
O4 K1 O1 C1 10.6(2) 2_754 . . . ?
C2 K1 O1 C1 -123.7(2) 1_455 . . . ?
S1 K1 O1 C1 86.0(2) 4 . . . ?
O6 K1 O1 Dy1 -52.69(11) 4 . . 2_744 ?
O3 K1 O1 Dy1 141.14(11) 1_455 . . 2_744 ?
O1 K1 O1 Dy1 171.97(12) 2_654 . . 2_744 ?
O2 K1 O1 Dy1 -138.64(15) . . . 2_744 ?
O9 K1 O1 Dy1 -23.44(16) 4_455 . . 2_744 ?
O8 K1 O1 Dy1 29.54(10) 2_644 . . 2_744 ?
O4 K1 O1 Dy1 98.94(11) 1_455 . . 2_744 ?
O4 K1 O1 Dy1 -107.75(11) 2_754 . . 2_744 ?
C1 K1 O1 Dy1 -118.3(2) . . . 2_744 ?
C2 K1 O1 Dy1 117.95(12) 1_455 . . 2_744 ?
S1 K1 O1 Dy1 -32.36(8) 4 . . 2_744 ?
O6 K1 O1 K1 -173.05(11) 4 . . 2_644 ?
O3 K1 O1 K1 20.78(8) 1_455 . . 2_644 ?
O1 K1 O1 K1 51.61(15) 2_654 . . 2_644 ?
O2 K1 O1 K1 101.00(11) . . . 2_644 ?
O9 K1 O1 K1 -143.79(9) 4_455 . . 2_644 ?
O8 K1 O1 K1 -90.81(8) 2_644 . . 2_644 ?
O4 K1 O1 K1 -21.41(7) 1_455 . . 2_644 ?
O4 K1 O1 K1 131.90(8) 2_754 . . 2_644 ?
C1 K1 O1 K1 121.3(2) . . . 2_644 ?
C2 K1 O1 K1 -2.41(9) 1_455 . . 2_644 ?
S1 K1 O1 K1 -152.71(8) 4 . . 2_644 ?
O6 S1 O8 Dy1 14.5(3) . . . 3_755 ?
O7 S1 O8 Dy1 135.4(2) . . . 3_755 ?
O5 S1 O8 Dy1 -106.4(2) . . . 3_755 ?
K1 S1 O8 Dy1 51.6(2) 4_556 . . 3_755 ?
O6 S1 O8 K1 -158.41(15) . . . 2_654 ?
O7 S1 O8 K1 -37.5(2) . . . 2_654 ?
O5 S1 O8 K1 80.7(2) . . . 2_654 ?
K1 S1 O8 K1 -121.28(12) 4_556 . . 2_654 ?
Dy1 O1 C1 O2 166.8(3) 2_744 . . . ?
K1 O1 C1 O2 -52.2(5) 2_644 . . . ?
K1 O1 C1 O2 43.7(4) . . . . ?
Dy1 O1 C1 C2 -11.0(4) 2_744 . . . ?
K1 O1 C1 C2 129.9(2) 2_644 . . . ?
K1 O1 C1 C2 -134.1(3) . . . . ?
Dy1 O1 C1 K1 123.09(18) 2_744 . . . ?
K1 O1 C1 K1 -95.97(17) 2_644 . . . ?
Dy1 O2 C1 O1 -165.1(3) . . . . ?
K1 O2 C1 O1 -45.4(4) . . . . ?
Dy1 O2 C1 C2 12.8(4) . . . . ?
K1 O2 C1 C2 132.5(3) . . . . ?
Dy1 O2 C1 K1 -119.7(2) . . . . ?
O6 K1 C1 O1 -101.7(2) 4 . . . ?
O3 K1 C1 O1 82.6(2) 1_455 . . . ?
O1 K1 C1 O1 137.38(18) 2_654 . . . ?
O2 K1 C1 O1 142.8(3) . . . . ?
O9 K1 C1 O1 -106.4(2) 4_455 . . . ?
O8 K1 C1 O1 -32.1(2) 2_644 . . . ?
O4 K1 C1 O1 37.0(2) 1_455 . . . ?
O4 K1 C1 O1 -168.9(2) 2_754 . . . ?
C2 K1 C1 O1 59.5(2) 1_455 . . . ?
S1 K1 C1 O1 -84.57(19) 4 . . . ?
O6 K1 C1 O2 115.5(2) 4 . . . ?
O3 K1 C1 O2 -60.2(2) 1_455 . . . ?
O1 K1 C1 O2 -5.4(2) 2_654 . . . ?
O9 K1 C1 O2 110.9(2) 4_455 . . . ?
O1 K1 C1 O2 -142.8(3) . . . . ?
O8 K1 C1 O2 -174.92(19) 2_644 . . . ?
O4 K1 C1 O2 -105.76(19) 1_455 . . . ?
O4 K1 C1 O2 48.27(19) 2_754 . . . ?
C2 K1 C1 O2 -83.3(2) 1_455 . . . ?
S1 K1 C1 O2 132.6(2) 4 . . . ?
O6 K1 C1 C2 10.7(3) 4 . . . ?
O3 K1 C1 C2 -165.0(3) 1_455 . . . ?
O1 K1 C1 C2 -110.2(3) 2_654 . . . ?
O2 K1 C1 C2 -104.8(4) . . . . ?
O9 K1 C1 C2 6.1(4) 4_455 . . . ?
O1 K1 C1 C2 112.4(4) . . . . ?
O8 K1 C1 C2 80.3(3) 2_644 . . . ?
O4 K1 C1 C2 149.4(3) 1_455 . . . ?
O4 K1 C1 C2 -56.5(3) 2_754 . . . ?
C2 K1 C1 C2 171.9(4) 1_455 . . . ?
S1 K1 C1 C2 27.8(3) 4 . . . ?
Dy1 O4 C2 O3 -173.8(3) 2_744 . . . ?
K1 O4 C2 O3 -30.1(4) 1_655 . . . ?
K1 O4 C2 O3 62.1(4) 2_744 . . . ?
Dy1 O4 C2 C1 3.8(4) 2_744 . . . ?
K1 O4 C2 C1 147.6(3) 1_655 . . . ?
K1 O4 C2 C1 -120.2(3) 2_744 . . . ?
Dy1 O4 C2 K1 -143.77(18) 2_744 . . 1_655 ?
K1 O4 C2 K1 92.17(10) 2_744 . . 1_655 ?
Dy1 O3 C2 O4 157.8(3) . . . . ?
K1 O3 C2 O4 33.6(4) 1_655 . . . ?
Dy1 O3 C2 C1 -19.9(4) . . . . ?
K1 O3 C2 C1 -144.0(2) 1_655 . . . ?
Dy1 O3 C2 K1 124.1(2) . . . 1_655 ?
O1 C1 C2 O4 5.1(5) . . . . ?
O2 C1 C2 O4 -173.0(3) . . . . ?
K1 C1 C2 O4 -88.7(4) . . . . ?
O1 C1 C2 O3 -177.0(3) . . . . ?
O2 C1 C2 O3 4.9(4) . . . . ?
K1 C1 C2 O3 89.2(4) . . . . ?
O1 C1 C2 K1 108.6(5) . . . 1_655 ?
O2 C1 C2 K1 -69.5(5) . . . 1_655 ?
K1 C1 C2 K1 14.8(7) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.161
