# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_s97
_database_code_depnum_ccdc_archive 'CCDC 1056187'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Potassium 2-{[(Z)-(2-hydroxy-3-methoxyphenyl)methylidene]amino}ethanesulfonate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 K2 N2 O10 S2'
_chemical_formula_weight         594.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   37.539(4)
_cell_length_b                   5.9129(4)
_cell_length_c                   26.321(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.10(2)
_cell_angle_gamma                90.00
_cell_volume                     5002.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2075
_cell_measurement_theta_min      3.0940
_cell_measurement_theta_max      28.2471
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_min  0.90587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_reflns_number            9223
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4918
_reflns_number_gt                3287
_reflns_threshold_expression     >2σ(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0417P)²+3.7131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4918
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
C11 C 0.23466(11) 0.1732(6) 0.82389(15) 0.0428(8) Uani 1 1 d . . .
C12 C 0.26773(12) 0.0781(6) 0.87618(16) 0.0460(9) Uani 1 1 d . . .
C13 C 0.30643(12) 0.1790(7) 0.90316(17) 0.0529(10) Uani 1 1 d . . .
C14 C 0.31264(13) 0.3737(8) 0.87979(18) 0.0559(10) Uani 1 1 d . . .
C15 C 0.28040(12) 0.4752(7) 0.83139(17) 0.0499(9) Uani 1 1 d . . .
C16 C 0.24056(10) 0.3778(6) 0.80288(14) 0.0410(8) Uani 1 1 d . . .
C17 C 0.20553(11) 0.4908(6) 0.75360(15) 0.0429(8) Uani 1 1 d . . .
C18 C 0.13422(12) 0.5217(7) 0.67827(16) 0.0467(9) Uani 1 1 d . . .
C19 C 0.11840(11) 0.3873(7) 0.62202(16) 0.0421(8) Uani 1 1 d . . .
C21 C 0.11389(10) 0.5087(5) 0.37435(13) 0.0369(7) Uani 1 1 d . . .
C22 C 0.12559(10) 0.7023(6) 0.41301(14) 0.0393(8) Uani 1 1 d . . .
C23 C 0.16344(12) 0.8026(7) 0.43482(17) 0.0495(10) Uani 1 1 d . . .
C24 C 0.19305(12) 0.7176(7) 0.42232(18) 0.0584(11) Uani 1 1 d . . .
C25 C 0.18449(12) 0.5304(7) 0.38923(17) 0.0523(10) Uani 1 1 d . . .
C26 C 0.14535(10) 0.4222(6) 0.36455(14) 0.0405(8) Uani 1 1 d . . .
C27 C 0.13778(12) 0.2263(6) 0.33029(16) 0.0445(9) Uani 1 1 d . . .
C28 C 0.09565(13) -0.0884(7) 0.26889(18) 0.0535(10) Uani 1 1 d . . .
C29 C 0.07391(12) -0.0458(7) 0.20249(18) 0.0502(10) Uani 1 1 d . . .
C110 C 0.2876(2) -0.1982(10) 0.9522(2) 0.0793(16) Uani 1 1 d . . .
C210 C 0.10182(17) 0.9771(8) 0.4553(2) 0.0591(11) Uani 1 1 d . . .
N1 N 0.16932(9) 0.4037(5) 0.72714(12) 0.0462(7) Uani 1 1 d . . .
N2 N 0.10248(10) 0.1187(5) 0.30291(13) 0.0469(8) Uani 1 1 d . . .
O1A O 0.06044(9) 0.3270(5) 0.51436(11) 0.0719(8) Uani 1 1 d . . .
O1B O 0.07322(8) 0.7080(4) 0.55089(13) 0.0732(9) Uani 1 1 d . . .
O1C O 0.04100(8) 0.4423(5) 0.58352(13) 0.0715(8) Uani 1 1 d . . .
O2A O 0.00298(8) 0.0286(4) 0.10665(10) 0.0582(7) Uani 1 1 d . . .
O2B O 0.01984(8) 0.2363(4) 0.19465(11) 0.0606(7) Uani 1 1 d . . .
O2C O 0.00375(8) -0.1616(4) 0.18713(11) 0.0614(7) Uani 1 1 d . . .
O11 O 0.19786(8) 0.0646(4) 0.79675(12) 0.0544(7) Uani 1 1 d . . .
O12 O 0.25753(9) -0.1119(4) 0.89545(12) 0.0642(8) Uani 1 1 d . . .
O21 O 0.07769(7) 0.4234(4) 0.35105(10) 0.0467(6) Uani 1 1 d . . .
O22 O 0.09548(7) 0.7716(4) 0.42358(11) 0.0547(7) Uani 1 1 d . . .
S1 S 0.06914(3) 0.47737(15) 0.56292(4) 0.0439(2) Uani 1 1 d . . .
S2 S 0.02082(3) 0.02032(14) 0.16991(3) 0.0386(2) Uani 1 1 d . . .
K1 K 0.02721(2) 0.51575(12) 0.40666(3) 0.0426(2) Uani 1 1 d . . .
K2 K 0.0000 0.51592(17) 0.2500 0.0413(3) Uani 1 2 d S . .
K3 K 0.0000 0.0000 0.0000 0.0452(3) Uani 1 2 d S . .
H2 H 0.0824(12) 0.183(6) 0.3054(17) 0.061(13) Uiso 1 1 d . . .
H11 H 0.1808(13) 0.160(7) 0.767(2) 0.079(15) Uiso 1 1 d . . .
H11A H 0.2970(12) -0.085(7) 0.9826(19) 0.067(13) Uiso 1 1 d . . .
H11B H 0.3127(15) -0.249(7) 0.952(2) 0.094(18) Uiso 1 1 d . . .
H11C H 0.2738(14) -0.330(8) 0.957(2) 0.096(18) Uiso 1 1 d . . .
H13 H 0.3278(11) 0.103(6) 0.9386(16) 0.053(10) Uiso 1 1 d . . .
H14 H 0.3378(12) 0.450(6) 0.8998(16) 0.054(11) Uiso 1 1 d . . .
H15 H 0.2828(11) 0.607(6) 0.8159(16) 0.056(12) Uiso 1 1 d . . .
H17 H 0.2108(10) 0.636(6) 0.7441(15) 0.047(10) Uiso 1 1 d . . .
H18A H 0.1120(10) 0.542(5) 0.6876(14) 0.041(9) Uiso 1 1 d . . .
H18B H 0.1410(9) 0.670(5) 0.6725(14) 0.038(9) Uiso 1 1 d . . .
H19A H 0.1153(9) 0.233(5) 0.6268(14) 0.039(9) Uiso 1 1 d . . .
H19B H 0.1373(11) 0.392(6) 0.6080(16) 0.061(11) Uiso 1 1 d . . .
H21A H 0.1040(13) 1.100(7) 0.435(2) 0.083(16) Uiso 1 1 d . . .
H21B H 0.0804(14) 0.998(7) 0.459(2) 0.078(16) Uiso 1 1 d . . .
H21C H 0.1286(12) 0.975(6) 0.4954(19) 0.067(12) Uiso 1 1 d . . .
H23 H 0.1696(11) 0.927(6) 0.4581(16) 0.050(11) Uiso 1 1 d . . .
H24 H 0.2194(11) 0.793(6) 0.4388(16) 0.061(11) Uiso 1 1 d . . .
H25 H 0.2029(11) 0.466(6) 0.3816(15) 0.052(11) Uiso 1 1 d . . .
H27 H 0.1602(11) 0.159(6) 0.3274(16) 0.063(12) Uiso 1 1 d . . .
H28A H 0.0791(13) -0.190(7) 0.2776(18) 0.075(14) Uiso 1 1 d . . .
H28B H 0.1237(13) -0.152(6) 0.2839(18) 0.077(13) Uiso 1 1 d . . .
H29A H 0.0744(10) -0.170(6) 0.1845(15) 0.045(10) Uiso 1 1 d . . .
H29B H 0.0868(13) 0.076(7) 0.1901(19) 0.085(14) Uiso 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
C11 O11 1.346(4) . ?
C11 C16 1.395(5) . ?
C11 C12 1.409(5) . ?
C12 O12 1.366(4) . ?
C12 C13 1.380(5) . ?
C13 C14 1.381(6) . ?
C14 C15 1.362(5) . ?
C15 C16 1.404(5) . ?
C16 C17 1.448(5) . ?
C17 N1 1.273(4) . ?
C18 N1 1.458(4) . ?
C18 C19 1.506(5) . ?
C19 S1 1.775(4) . ?
C21 O21 1.271(4) . ?
C21 C26 1.427(5) . ?
C21 C22 1.441(4) . ?
C22 O22 1.359(4) . ?
C22 C23 1.363(5) . ?
C23 C24 1.405(5) . ?
C24 C25 1.341(5) . ?
C25 C26 1.416(5) . ?
C26 C27 1.404(5) . ?
C27 N2 1.302(4) . ?
C28 N2 1.459(5) . ?
C28 C29 1.520(5) . ?
C29 S2 1.759(4) . ?
C110 O12 1.423(5) . ?
C210 O22 1.423(5) . ?
O1A S1 1.449(3) . ?
O1A K1 2.680(3) . ?
O1A K3 2.854(3) 2 ?
O1B S1 1.426(3) . ?
O1B K3 2.920(3) 2_565 ?
O1C S1 1.430(3) . ?
O1C K1 2.714(3) 5_566 ?
O1C K3 3.247(3) 2 ?
O2A S2 1.439(2) . ?
O2A K3 2.756(2) . ?
O2A K1 3.049(3) 2 ?
O2A K1 3.193(3) 2_545 ?
O2B S2 1.443(2) . ?
O2B K2 2.556(2) . ?
O2B K1 2.845(3) 2 ?
O2C S2 1.440(3) . ?
O2C K2 2.576(3) 1_545 ?
O2C K1 2.849(3) 2_545 ?
O21 K2 2.805(2) . ?
O21 K1 2.983(2) . ?
O22 K1 2.806(2) . ?
S1 K1 3.5718(15) . ?
S1 K3 3.6064(10) 2 ?
S2 K1 3.4842(11) 2 ?
S2 K1 3.5298(12) 2_545 ?
K1 O1C 2.714(3) 5_566 ?
K1 O2B 2.845(3) 2 ?
K1 O2C 2.850(3) 2_565 ?
K1 O2A 3.048(3) 2 ?
K1 O2A 3.193(3) 2_565 ?
K1 S2 3.4842(12) 2 ?
K1 S2 3.5299(12) 2_565 ?
K1 K2 3.7006(11) . ?
K2 O2B 2.556(2) 2 ?
K2 O2C 2.576(3) 2_565 ?
K2 O2C 2.576(3) 1_565 ?
K2 O21 2.805(2) 2 ?
K2 K1 3.7006(11) 2 ?
K3 O2A 2.756(2) 5 ?
K3 O1A 2.854(3) 6 ?
K3 O1A 2.854(3) 2 ?
K3 O1B 2.920(3) 6_565 ?
K3 O1B 2.920(3) 2_545 ?
K3 O1C 3.247(3) 2 ?
K3 O1C 3.247(3) 6 ?
K3 S1 3.6064(10) 2 ?
K3 S1 3.6064(10) 6 ?
K3 K1 4.2274(8) 6_565 ?
K3 K1 4.2274(8) 2_545 ?

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
O11 C11 C16 122.2(3) . . ?
O11 C11 C12 118.2(3) . . ?
C16 C11 C12 119.5(3) . . ?
O12 C12 C13 125.9(3) . . ?
O12 C12 C11 114.6(3) . . ?
C13 C12 C11 119.5(4) . . ?
C12 C13 C14 120.4(4) . . ?
C15 C14 C13 120.7(4) . . ?
C14 C15 C16 120.4(4) . . ?
C11 C16 C15 119.2(3) . . ?
C11 C16 C17 119.9(3) . . ?
C15 C16 C17 120.9(3) . . ?
N1 C17 C16 121.5(3) . . ?
N1 C18 C19 109.4(3) . . ?
C18 C19 S1 114.0(3) . . ?
O21 C21 C26 123.3(3) . . ?
O21 C21 C22 121.0(3) . . ?
C26 C21 C22 115.7(3) . . ?
O22 C22 C23 125.4(3) . . ?
O22 C22 C21 113.7(3) . . ?
C23 C22 C21 120.9(3) . . ?
C22 C23 C24 121.6(4) . . ?
C25 C24 C23 119.6(4) . . ?
C24 C25 C26 121.0(4) . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 C21 120.0(3) . . ?
C25 C26 C21 121.0(3) . . ?
N2 C27 C26 124.7(4) . . ?
N2 C28 C29 112.7(3) . . ?
C28 C29 S2 113.4(3) . . ?
C17 N1 C18 120.8(3) . . ?
C27 N2 C28 123.8(3) . . ?
S1 O1A K1 116.57(15) . . ?
S1 O1A K3 109.52(16) . 2 ?
K1 O1A K3 103.78(9) . 2 ?
S1 O1B K3 118.94(15) . 2_565 ?
S1 O1C K1 160.19(17) . 5_566 ?
S1 O1C K3 92.57(14) . 2 ?
K1 O1C K3 89.86(8) 5_566 2 ?
S2 O2A K3 157.83(17) . . ?
S2 O2A K1 95.07(11) . 2 ?
K3 O2A K1 97.12(7) . 2 ?
S2 O2A K1 91.21(11) . 2_545 ?
K3 O2A K1 90.26(7) . 2_545 ?
K1 O2A K1 142.65(10) 2 2_545 ?
S2 O2B K2 155.92(18) . . ?
S2 O2B K1 103.84(12) . 2 ?
K2 O2B K1 86.33(7) . 2 ?
S2 O2C K2 159.42(16) . 1_545 ?
S2 O2C K1 106.03(14) . 2_545 ?
K2 O2C K1 85.86(8) 1_545 2_545 ?
C12 O12 C110 117.5(4) . . ?
C21 O21 K2 135.2(2) . . ?
C21 O21 K1 118.8(2) . . ?
K2 O21 K1 79.43(6) . . ?
C22 O22 C210 118.2(3) . . ?
C22 O22 K1 126.36(19) . . ?
C210 O22 K1 114.6(3) . . ?
O1B S1 O1C 114.08(18) . . ?
O1B S1 O1A 113.08(18) . . ?
O1C S1 O1A 111.80(19) . . ?
O1B S1 C19 107.38(18) . . ?
O1C S1 C19 105.27(18) . . ?
O1A S1 C19 104.31(17) . . ?
O1B S1 K1 73.59(13) . . ?
O1C S1 K1 118.25(12) . . ?
O1A S1 K1 42.16(11) . . ?
C19 S1 K1 131.93(13) . . ?
O1B S1 K3 141.34(12) . 2 ?
O1C S1 K3 64.10(13) . 2 ?
O1A S1 K3 48.23(13) . 2 ?
C19 S1 K3 110.16(14) . 2 ?
K1 S1 K3 74.71(3) . 2 ?
O2A S2 O2C 111.90(16) . . ?
O2A S2 O2B 112.77(14) . . ?
O2C S2 O2B 113.57(17) . . ?
O2A S2 C29 107.73(18) . . ?
O2C S2 C29 104.88(18) . . ?
O2B S2 C29 105.27(17) . . ?
O2A S2 K1 60.64(10) . 2 ?
O2C S2 K1 128.95(12) . 2 ?
O2B S2 K1 52.45(10) . 2 ?
C29 S2 K1 125.90(15) . 2 ?
O2A S2 K1 64.73(10) . 2_545 ?
O2C S2 K1 50.89(11) . 2_545 ?
O2B S2 K1 151.79(12) . 2_545 ?
C29 S2 K1 101.92(14) . 2_545 ?
K1 S2 K1 114.92(3) 2 2_545 ?
O1A K1 O1C 83.34(9) . 5_566 ?
O1A K1 O22 99.70(9) . . ?
O1C K1 O22 139.87(9) 5_566 . ?
O1A K1 O2B 118.29(8) . 2 ?
O1C K1 O2B 89.02(9) 5_566 2 ?
O22 K1 O2B 122.39(8) . 2 ?
O1A K1 O2C 162.50(8) . 2_565 ?
O1C K1 O2C 92.21(8) 5_566 2_565 ?
O22 K1 O2C 72.97(8) . 2_565 ?
O2B K1 O2C 78.40(7) 2 2_565 ?
O1A K1 O21 112.10(8) . . ?
O1C K1 O21 158.92(8) 5_566 . ?
O22 K1 O21 54.34(7) . . ?
O2B K1 O21 71.21(7) 2 . ?
O2C K1 O21 77.03(7) 2_565 . ?
O1A K1 O2A 70.76(8) . 2 ?
O1C K1 O2A 77.54(8) 5_566 2 ?
O22 K1 O2A 141.48(8) . 2 ?
O2B K1 O2A 47.91(6) 2 2 ?
O2C K1 O2A 124.88(7) 2_565 2 ?
O21 K1 O2A 93.64(7) . 2 ?
O1A K1 O2A 117.15(8) . 2_565 ?
O1C K1 O2A 67.96(8) 5_566 2_565 ?
O22 K1 O2A 75.45(7) . 2_565 ?
O2B K1 O2A 115.82(7) 2 2_565 ?
O2C K1 O2A 46.08(7) 2_565 2_565 ?
O21 K1 O2A 113.55(7) . 2_565 ?
O2A K1 O2A 142.65(10) 2 2_565 ?
O1A K1 S2 94.64(7) . 2 ?
O1C K1 S2 84.27(7) 5_566 2 ?
O22 K1 S2 134.61(6) . 2 ?
O2B K1 S2 23.71(5) 2 2 ?
O2C K1 S2 101.78(6) 2_565 2 ?
O21 K1 S2 80.35(5) . 2 ?
O2A K1 S2 24.30(4) 2 2 ?
O2A K1 S2 133.38(5) 2_565 2 ?
O1A K1 S2 141.00(7) . 2_565 ?
O1C K1 S2 75.42(6) 5_566 2_565 ?
O22 K1 S2 77.90(6) . 2_565 ?
O2B K1 S2 93.96(6) 2 2_565 ?
O2C K1 S2 23.09(5) 2_565 2_565 ?
O21 K1 S2 98.11(5) . 2_565 ?
O2A K1 S2 133.08(6) 2 2_565 ?
O2A K1 S2 24.06(4) 2_565 2_565 ?
S2 K1 S2 114.92(3) 2 2_565 ?
O1A K1 S1 21.27(6) . . ?
O1C K1 S1 76.85(7) 5_566 . ?
O22 K1 S1 91.62(6) . . ?
O2B K1 S1 137.17(5) 2 . ?
O2C K1 S1 141.27(6) 2_565 . ?
O21 K1 S1 122.66(5) . . ?
O2A K1 S1 89.36(5) 2 . ?
O2A K1 S1 96.14(5) 2_565 . ?
S2 K1 S1 113.65(3) 2 . ?
S2 K1 S1 120.16(3) 2_565 . ?
O1A K1 K2 152.67(7) . . ?
O1C K1 K2 112.03(7) 5_566 . ?
O22 K1 K2 83.14(6) . . ?
O2B K1 K2 43.57(5) 2 . ?
O2C K1 K2 43.96(5) 2_565 . ?
O21 K1 K2 48.16(5) . . ?
O2A K1 K2 90.00(5) 2 . ?
O2A K1 K2 89.97(5) 2_565 . ?
S2 K1 K2 66.00(3) 2 . ?
S2 K1 K2 66.30(3) 2_565 . ?
S1 K1 K2 170.72(3) . . ?
O2B K2 O2B 99.38(13) . 2 ?
O2B K2 O2C 166.87(9) . 2_565 ?
O2B K2 O2C 89.08(9) 2 2_565 ?
O2B K2 O2C 89.08(9) . 1_565 ?
O2B K2 O2C 166.87(9) 2 1_565 ?
O2C K2 O2C 84.50(13) 2_565 1_565 ?
O2B K2 O21 87.02(7) . . ?
O2B K2 O21 78.45(8) 2 . ?
O2C K2 O21 84.85(7) 2_565 . ?
O2C K2 O21 112.24(8) 1_565 . ?
O2B K2 O21 78.44(8) . 2 ?
O2B K2 O21 87.02(7) 2 2 ?
O2C K2 O21 112.24(8) 2_565 2 ?
O2C K2 O21 84.85(7) 1_565 2 ?
O21 K2 O21 157.51(10) . 2 ?
O2B K2 K1 50.11(6) . 2 ?
O2B K2 K1 129.87(6) 2 2 ?
O2C K2 K1 129.86(7) 2_565 2 ?
O2C K2 K1 50.18(6) 1_565 2 ?
O21 K2 K1 127.59(5) . 2 ?
O21 K2 K1 52.40(5) 2 2 ?
O2B K2 K1 129.87(6) . . ?
O2B K2 K1 50.10(6) 2 . ?
O2C K2 K1 50.17(6) 2_565 . ?
O2C K2 K1 129.86(7) 1_565 . ?
O21 K2 K1 52.41(5) . . ?
O21 K2 K1 127.59(5) 2 . ?
K1 K2 K1 179.97(4) 2 . ?
O2A K3 O2A 180.00(12) 5 . ?
O2A K3 O1A 72.82(8) 5 6 ?
O2A K3 O1A 107.18(8) . 6 ?
O2A K3 O1A 107.18(8) 5 2 ?
O2A K3 O1A 72.82(8) . 2 ?
O1A K3 O1A 180.0 6 2 ?
O2A K3 O1B 92.12(9) 5 6_565 ?
O2A K3 O1B 87.88(9) . 6_565 ?
O1A K3 O1B 81.05(8) 6 6_565 ?
O1A K3 O1B 98.95(8) 2 6_565 ?
O2A K3 O1B 87.88(9) 5 2_545 ?
O2A K3 O1B 92.12(9) . 2_545 ?
O1A K3 O1B 98.95(8) 6 2_545 ?
O1A K3 O1B 81.05(8) 2 2_545 ?
O1B K3 O1B 180.00(9) 6_565 2_545 ?
O2A K3 O1C 66.69(7) 5 2 ?
O2A K3 O1C 113.31(7) . 2 ?
O1A K3 O1C 134.56(7) 6 2 ?
O1A K3 O1C 45.44(7) 2 2 ?
O1B K3 O1C 80.73(7) 6_565 2 ?
O1B K3 O1C 99.27(7) 2_545 2 ?
O2A K3 O1C 113.31(7) 5 6 ?
O2A K3 O1C 66.69(7) . 6 ?
O1A K3 O1C 45.44(7) 6 6 ?
O1A K3 O1C 134.56(7) 2 6 ?
O1B K3 O1C 99.27(7) 6_565 6 ?
O1B K3 O1C 80.73(7) 2_545 6 ?
O1C K3 O1C 180.00(18) 2 6 ?
O2A K3 S1 86.52(6) 5 2 ?
O2A K3 S1 93.48(6) . 2 ?
O1A K3 S1 157.75(6) 6 2 ?
O1A K3 S1 22.25(6) 2 2 ?
O1B K3 S1 91.80(6) 6_565 2 ?
O1B K3 S1 88.20(6) 2_545 2 ?
O1C K3 S1 23.34(5) 2 2 ?
O1C K3 S1 156.66(5) 6 2 ?
O2A K3 S1 93.48(6) 5 6 ?
O2A K3 S1 86.52(6) . 6 ?
O1A K3 S1 22.25(6) 6 6 ?
O1A K3 S1 157.75(6) 2 6 ?
O1B K3 S1 88.20(6) 6_565 6 ?
O1B K3 S1 91.80(6) 2_545 6 ?
O1C K3 S1 156.66(5) 2 6 ?
O1C K3 S1 23.34(5) 6 6 ?
S1 K3 S1 180.00(5) 2 6 ?
O2A K3 K1 49.05(5) 5 6_565 ?
O2A K3 K1 130.95(5) . 6_565 ?
O1A K3 K1 96.99(6) 6 6_565 ?
O1A K3 K1 83.01(6) 2 6_565 ?
O1B K3 K1 54.08(7) 6_565 6_565 ?
O1B K3 K1 125.92(7) 2_545 6_565 ?
O1C K3 K1 39.95(5) 2 6_565 ?
O1C K3 K1 140.05(5) 6 6_565 ?
S1 K3 K1 62.331(19) 2 6_565 ?
S1 K3 K1 117.669(19) 6 6_565 ?
O2A K3 K1 130.95(5) 5 2_545 ?
O2A K3 K1 49.05(5) . 2_545 ?
O1A K3 K1 83.01(6) 6 2_545 ?
O1A K3 K1 96.99(6) 2 2_545 ?
O1B K3 K1 125.92(7) 6_565 2_545 ?
O1B K3 K1 54.08(7) 2_545 2_545 ?
O1C K3 K1 140.05(5) 2 2_545 ?
O1C K3 K1 39.95(5) 6 2_545 ?
S1 K3 K1 117.669(19) 2 2_545 ?
S1 K3 K1 62.331(19) 6 2_545 ?
K1 K3 K1 180.00(2) 6_565 2_545 ?

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
O11 C11 C12 O12 -3.6(5) . . . . ?
C16 C11 C12 O12 174.7(3) . . . . ?
O11 C11 C12 C13 176.5(3) . . . . ?
C16 C11 C12 C13 -5.3(5) . . . . ?
O12 C12 C13 C14 -178.9(3) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C12 C13 C14 C15 3.0(6) . . . . ?
C13 C14 C15 C16 -2.7(6) . . . . ?
O11 C11 C16 C15 -176.3(3) . . . . ?
C12 C11 C16 C15 5.5(5) . . . . ?
O11 C11 C16 C17 5.8(5) . . . . ?
C12 C11 C16 C17 -172.3(3) . . . . ?
C14 C15 C16 C11 -1.5(5) . . . . ?
C14 C15 C16 C17 176.3(4) . . . . ?
C11 C16 C17 N1 -2.7(5) . . . . ?
C15 C16 C17 N1 179.6(3) . . . . ?
N1 C18 C19 S1 166.8(3) . . . . ?
O21 C21 C22 O22 3.3(4) . . . . ?
C26 C21 C22 O22 -176.7(3) . . . . ?
O21 C21 C22 C23 -175.6(3) . . . . ?
C26 C21 C22 C23 4.4(5) . . . . ?
O22 C22 C23 C24 179.0(3) . . . . ?
C21 C22 C23 C24 -2.2(6) . . . . ?
C22 C23 C24 C25 -1.5(6) . . . . ?
C23 C24 C25 C26 2.7(6) . . . . ?
C24 C25 C26 C27 -179.8(4) . . . . ?
C24 C25 C26 C21 -0.3(6) . . . . ?
O21 C21 C26 C27 -3.6(5) . . . . ?
C22 C21 C26 C27 176.4(3) . . . . ?
O21 C21 C26 C25 176.8(3) . . . . ?
C22 C21 C26 C25 -3.2(5) . . . . ?
C25 C26 C27 N2 -176.4(4) . . . . ?
C21 C26 C27 N2 4.0(5) . . . . ?
N2 C28 C29 S2 -73.2(4) . . . . ?
C16 C17 N1 C18 178.9(3) . . . . ?
C19 C18 N1 C17 115.5(4) . . . . ?
C26 C27 N2 C28 -178.2(3) . . . . ?
C29 C28 N2 C27 -99.7(4) . . . . ?
C13 C12 O12 C110 8.6(6) . . . . ?
C11 C12 O12 C110 -171.3(4) . . . . ?
C26 C21 O21 K2 -96.0(4) . . . . ?
C22 C21 O21 K2 84.0(4) . . . . ?
C26 C21 O21 K1 159.1(2) . . . . ?
C22 C21 O21 K1 -20.9(4) . . . . ?
C23 C22 O22 C210 6.3(5) . . . . ?
C21 C22 O22 C210 -172.6(3) . . . . ?
C23 C22 O22 K1 -162.5(3) . . . . ?
C21 C22 O22 K1 18.7(4) . . . . ?
K3 O1B S1 O1C -36.5(2) 2_565 . . . ?
K3 O1B S1 O1A 92.7(2) 2_565 . . . ?
K3 O1B S1 C19 -152.74(17) 2_565 . . . ?
K3 O1B S1 K1 77.64(14) 2_565 . . . ?
K3 O1B S1 K3 41.5(3) 2_565 . . 2 ?
K1 O1C S1 O1B 40.5(6) 5_566 . . . ?
K3 O1C S1 O1B 137.20(15) 2 . . . ?
K1 O1C S1 O1A -89.4(6) 5_566 . . . ?
K3 O1C S1 O1A 7.33(16) 2 . . . ?
K1 O1C S1 C19 157.9(5) 5_566 . . . ?
K3 O1C S1 C19 -105.34(15) 2 . . . ?
K1 O1C S1 K1 -43.2(6) 5_566 . . . ?
K3 O1C S1 K1 53.58(11) 2 . . . ?
K1 O1C S1 K3 -96.7(6) 5_566 . . 2 ?
K1 O1A S1 O1B -21.9(2) . . . . ?
K3 O1A S1 O1B -139.24(14) 2 . . . ?
K1 O1A S1 O1C 108.53(18) . . . . ?
K3 O1A S1 O1C -8.85(19) 2 . . . ?
K1 O1A S1 C19 -138.22(18) . . . . ?
K3 O1A S1 C19 104.41(17) 2 . . . ?
K3 O1A S1 K1 -117.4(2) 2 . . . ?
K1 O1A S1 K3 117.4(2) . . . 2 ?
C18 C19 S1 O1B 59.6(3) . . . . ?
C18 C19 S1 O1C -62.3(3) . . . . ?
C18 C19 S1 O1A 179.9(3) . . . . ?
C18 C19 S1 K1 142.9(2) . . . . ?
C18 C19 S1 K3 -129.8(3) . . . 2 ?
K3 O2A S2 O2C -113.4(4) . . . . ?
K1 O2A S2 O2C 123.46(14) 2 . . . ?
K1 O2A S2 O2C -19.68(16) 2_545 . . . ?
K3 O2A S2 O2B 117.1(4) . . . . ?
K1 O2A S2 O2B -6.03(17) 2 . . . ?
K1 O2A S2 O2B -149.18(13) 2_545 . . . ?
K3 O2A S2 C29 1.4(4) . . . . ?
K1 O2A S2 C29 -121.76(16) 2 . . . ?
K1 O2A S2 C29 95.09(16) 2_545 . . . ?
K3 O2A S2 K1 123.2(4) . . . 2 ?
K1 O2A S2 K1 -143.14(11) 2_545 . . 2 ?
K3 O2A S2 K1 -93.7(4) . . . 2_545 ?
K1 O2A S2 K1 143.14(11) 2 . . 2_545 ?
K2 O2C S2 O2A 146.6(5) 1_545 . . . ?
K1 O2C S2 O2A 23.11(18) 2_545 . . . ?
K2 O2C S2 O2B -84.3(5) 1_545 . . . ?
K1 O2C S2 O2B 152.19(12) 2_545 . . . ?
K2 O2C S2 C29 30.1(5) 1_545 . . . ?
K1 O2C S2 C29 -93.40(17) 2_545 . . . ?
K2 O2C S2 K1 -144.2(4) 1_545 . . 2 ?
K1 O2C S2 K1 92.34(14) 2_545 . . 2 ?
K2 O2C S2 K1 123.5(5) 1_545 . . 2_545 ?
K2 O2B S2 O2A 119.6(4) . . . . ?
K1 O2B S2 O2A 6.63(19) 2 . . . ?
K2 O2B S2 O2C -9.1(4) . . . . ?
K1 O2B S2 O2C -121.99(14) 2 . . . ?
K2 O2B S2 C29 -123.2(4) . . . . ?
K1 O2B S2 C29 123.83(16) 2 . . . ?
K2 O2B S2 K1 112.9(4) . . . 2 ?
K2 O2B S2 K1 40.9(5) . . . 2_545 ?
K1 O2B S2 K1 -72.0(3) 2 . . 2_545 ?
C28 C29 S2 O2A -173.0(3) . . . . ?
C28 C29 S2 O2C -53.6(3) . . . . ?
C28 C29 S2 O2B 66.5(3) . . . . ?
C28 C29 S2 K1 120.9(3) . . . 2 ?
C28 C29 S2 K1 -106.0(3) . . . 2_545 ?
S1 O1A K1 O1C -70.65(19) . . . 5_566 ?
K3 O1A K1 O1C 49.82(10) 2 . . 5_566 ?
S1 O1A K1 O22 68.90(19) . . . . ?
K3 O1A K1 O22 -170.62(8) 2 . . . ?
S1 O1A K1 O2B -155.93(16) . . . 2 ?
K3 O1A K1 O2B -35.45(13) 2 . . 2 ?
S1 O1A K1 O2C 5.4(4) . . . 2_565 ?
K3 O1A K1 O2C 125.9(3) 2 . . 2_565 ?
S1 O1A K1 O21 124.22(17) . . . . ?
K3 O1A K1 O21 -115.30(9) 2 . . . ?
S1 O1A K1 O2A -149.7(2) . . . 2 ?
K3 O1A K1 O2A -29.27(8) 2 . . 2 ?
S1 O1A K1 O2A -9.6(2) . . . 2_565 ?
K3 O1A K1 O2A 110.84(9) 2 . . 2_565 ?
S1 O1A K1 S2 -154.32(17) . . . 2 ?
K3 O1A K1 S2 -33.84(8) 2 . . 2 ?
S1 O1A K1 S2 -13.8(3) . . . 2_565 ?
K3 O1A K1 S2 106.67(10) 2 . . 2_565 ?
K3 O1A K1 S1 120.5(2) 2 . . . ?
S1 O1A K1 K2 162.73(9) . . . . ?
K3 O1A K1 K2 -76.79(18) 2 . . . ?
C22 O22 K1 O1A 90.7(2) . . . . ?
C210 O22 K1 O1A -78.4(3) . . . . ?
C22 O22 K1 O1C -178.2(2) . . . 5_566 ?
C210 O22 K1 O1C 12.8(3) . . . 5_566 ?
C22 O22 K1 O2B -42.0(3) . . . 2 ?
C210 O22 K1 O2B 148.9(3) . . . 2 ?
C22 O22 K1 O2C -105.7(3) . . . 2_565 ?
C210 O22 K1 O2C 85.3(3) . . . 2_565 ?
C22 O22 K1 O21 -19.6(2) . . . . ?
C210 O22 K1 O21 171.3(3) . . . . ?
C22 O22 K1 O2A 19.5(3) . . . 2 ?
C210 O22 K1 O2A -149.6(3) . . . 2 ?
C22 O22 K1 O2A -153.6(3) . . . 2_565 ?
C210 O22 K1 O2A 37.3(3) . . . 2_565 ?
C22 O22 K1 S2 -15.8(3) . . . 2 ?
C210 O22 K1 S2 175.1(2) . . . 2 ?
C22 O22 K1 S2 -129.0(2) . . . 2_565 ?
C210 O22 K1 S2 61.9(3) . . . 2_565 ?
C22 O22 K1 S1 110.5(2) . . . . ?
C210 O22 K1 S1 -58.6(3) . . . . ?
C22 O22 K1 K2 -61.9(2) . . . . ?
C210 O22 K1 K2 129.1(3) . . . . ?
C21 O21 K1 O1A -66.4(2) . . . . ?
K2 O21 K1 O1A 157.43(8) . . . . ?
C21 O21 K1 O1C 158.7(3) . . . 5_566 ?
K2 O21 K1 O1C 22.6(2) . . . 5_566 ?
C21 O21 K1 O22 19.7(2) . . . . ?
K2 O21 K1 O22 -116.44(9) . . . . ?
C21 O21 K1 O2B 179.8(2) . . . 2 ?
K2 O21 K1 O2B 43.72(6) . . . 2 ?
C21 O21 K1 O2C 97.9(2) . . . 2_565 ?
K2 O21 K1 O2C -38.25(7) . . . 2_565 ?
C21 O21 K1 O2A -137.1(2) . . . 2 ?
K2 O21 K1 O2A 86.74(7) . . . 2 ?
C21 O21 K1 O2A 69.1(2) . . . 2_565 ?
K2 O21 K1 O2A -66.99(7) . . . 2_565 ?
C21 O21 K1 S2 -157.6(2) . . . 2 ?
K2 O21 K1 S2 66.32(5) . . . 2 ?
C21 O21 K1 S2 88.4(2) . . . 2_565 ?
K2 O21 K1 S2 -47.72(5) . . . 2_565 ?
C21 O21 K1 S1 -45.6(2) . . . . ?
K2 O21 K1 S1 178.31(4) . . . . ?
C21 O21 K1 K2 136.1(2) . . . . ?
O1B S1 K1 O1A 159.1(2) . . . . ?
O1C S1 K1 O1A -92.0(2) . . . . ?
C19 S1 K1 O1A 60.2(3) . . . . ?
K3 S1 K1 O1A -43.36(18) 2 . . . ?
O1B S1 K1 O1C -95.17(14) . . . 5_566 ?
O1C S1 K1 O1C 13.8(2) . . . 5_566 ?
O1A S1 K1 O1C 105.8(2) . . . 5_566 ?
C19 S1 K1 O1C 166.0(2) . . . 5_566 ?
K3 S1 K1 O1C 62.40(7) 2 . . 5_566 ?
O1B S1 K1 O22 45.99(13) . . . . ?
O1C S1 K1 O22 154.93(15) . . . . ?
O1A S1 K1 O22 -113.08(19) . . . . ?
C19 S1 K1 O22 -52.87(19) . . . . ?
K3 S1 K1 O22 -156.44(5) 2 . . . ?
O1B S1 K1 O2B -169.04(15) . . . 2 ?
O1C S1 K1 O2B -60.10(17) . . . 2 ?
O1A S1 K1 O2B 31.9(2) . . . 2 ?
C19 S1 K1 O2B 92.1(2) . . . 2 ?
K3 S1 K1 O2B -11.47(9) 2 . . 2 ?
O1B S1 K1 O2C -18.34(16) . . . 2_565 ?
O1C S1 K1 O2C 90.60(17) . . . 2_565 ?
O1A S1 K1 O2C -177.4(2) . . . 2_565 ?
C19 S1 K1 O2C -117.2(2) . . . 2_565 ?
K3 S1 K1 O2C 139.22(10) 2 . . 2_565 ?
O1B S1 K1 O21 93.56(14) . . . . ?
O1C S1 K1 O21 -157.50(15) . . . . ?
O1A S1 K1 O21 -65.51(19) . . . . ?
C19 S1 K1 O21 -5.3(2) . . . . ?
K3 S1 K1 O21 -108.87(6) 2 . . . ?
O1B S1 K1 O2A -172.52(13) . . . 2 ?
O1C S1 K1 O2A -63.58(16) . . . 2 ?
O1A S1 K1 O2A 28.41(19) . . . 2 ?
C19 S1 K1 O2A 88.61(19) . . . 2 ?
K3 S1 K1 O2A -14.96(5) 2 . . 2 ?
O1B S1 K1 O2A -29.54(13) . . . 2_565 ?
O1C S1 K1 O2A 79.39(15) . . . 2_565 ?
O1A S1 K1 O2A 171.39(19) . . . 2_565 ?
C19 S1 K1 O2A -128.41(19) . . . 2_565 ?
K3 S1 K1 O2A 128.02(5) 2 . . 2_565 ?
O1B S1 K1 S2 -172.80(12) . . . 2 ?
O1C S1 K1 S2 -63.86(15) . . . 2 ?
O1A S1 K1 S2 28.13(19) . . . 2 ?
C19 S1 K1 S2 88.34(19) . . . 2 ?
K3 S1 K1 S2 -15.23(3) 2 . . 2 ?
O1B S1 K1 S2 -30.94(13) . . . 2_565 ?
O1C S1 K1 S2 78.00(15) . . . 2_565 ?
O1A S1 K1 S2 169.99(19) . . . 2_565 ?
C19 S1 K1 S2 -129.80(19) . . . 2_565 ?
K3 S1 K1 S2 126.63(3) 2 . . 2_565 ?
O1B S1 K1 K2 101.4(2) . . . . ?
O1C S1 K1 K2 -149.7(2) . . . . ?
O1A S1 K1 K2 -57.7(3) . . . . ?
C19 S1 K1 K2 2.5(3) . . . . ?
K3 S1 K1 K2 -101.04(19) 2 . . . ?
S2 O2B K2 O2B 18.8(3) . . . 2 ?
K1 O2B K2 O2B 135.13(9) 2 . . 2 ?
S2 O2B K2 O2C 148.3(4) . . . 2_565 ?
K1 O2B K2 O2C -95.3(4) 2 . . 2_565 ?
S2 O2B K2 O2C -151.1(4) . . . 1_565 ?
K1 O2B K2 O2C -34.78(8) 2 . . 1_565 ?
S2 O2B K2 O21 96.5(4) . . . . ?
K1 O2B K2 O21 -147.10(8) 2 . . . ?
S2 O2B K2 O21 -66.2(4) . . . 2 ?
K1 O2B K2 O21 50.16(7) 2 . . 2 ?
S2 O2B K2 K1 -116.4(4) . . . 2 ?
S2 O2B K2 K1 63.6(4) . . . . ?
K1 O2B K2 K1 179.98(3) 2 . . . ?
C21 O21 K2 O2B 91.2(3) . . . . ?
K1 O21 K2 O2B -148.23(8) . . . . ?
C21 O21 K2 O2B -168.6(3) . . . 2 ?
K1 O21 K2 O2B -48.02(7) . . . 2 ?
C21 O21 K2 O2C -78.5(3) . . . 2_565 ?
K1 O21 K2 O2C 42.08(7) . . . 2_565 ?
C21 O21 K2 O2C 3.4(3) . . . 1_565 ?
K1 O21 K2 O2C 123.99(8) . . . 1_565 ?
C21 O21 K2 O21 140.7(3) . . . 2 ?
K1 O21 K2 O21 -98.79(4) . . . 2 ?
C21 O21 K2 K1 59.5(3) . . . 2 ?
K1 O21 K2 K1 -179.96(5) . . . 2 ?
C21 O21 K2 K1 -120.6(3) . . . . ?
O1A K1 K2 O2B -7.52(18) . . . . ?
O1C K1 K2 O2B -128.19(11) 5_566 . . . ?
O22 K1 K2 O2B 90.35(10) . . . . ?
O2B K1 K2 O2B -65.07(16) 2 . . . ?
O2C K1 K2 O2B 162.88(11) 2_565 . . . ?
O21 K1 K2 O2B 43.24(10) . . . . ?
O2A K1 K2 O2B -51.65(10) 2 . . . ?
O2A K1 K2 O2B 165.70(10) 2_565 . . . ?
S2 K1 K2 O2B -55.54(9) 2 . . . ?
S2 K1 K2 O2B 170.11(9) 2_565 . . . ?
S1 K1 K2 O2B 34.4(2) . . . . ?
O1A K1 K2 O2B 57.56(17) . . . 2 ?
O1C K1 K2 O2B -63.12(11) 5_566 . . 2 ?
O22 K1 K2 O2B 155.43(10) . . . 2 ?
O2C K1 K2 O2B -132.05(11) 2_565 . . 2 ?
O21 K1 K2 O2B 108.31(10) . . . 2 ?
O2A K1 K2 O2B 13.42(10) 2 . . 2 ?
O2A K1 K2 O2B -129.23(10) 2_565 . . 2 ?
S2 K1 K2 O2B 9.54(8) 2 . . 2 ?
S2 K1 K2 O2B -124.82(8) 2_565 . . 2 ?
S1 K1 K2 O2B 99.5(2) . . . 2 ?
O1A K1 K2 O2C -170.39(18) . . . 2_565 ?
O1C K1 K2 O2C 68.93(11) 5_566 . . 2_565 ?
O22 K1 K2 O2C -72.53(9) . . . 2_565 ?
O2B K1 K2 O2C 132.05(11) 2 . . 2_565 ?
O21 K1 K2 O2C -119.64(10) . . . 2_565 ?
O2A K1 K2 O2C 145.47(10) 2 . . 2_565 ?
O2A K1 K2 O2C 2.82(9) 2_565 . . 2_565 ?
S2 K1 K2 O2C 141.59(8) 2 . . 2_565 ?
S2 K1 K2 O2C 7.23(8) 2_565 . . 2_565 ?
S1 K1 K2 O2C -128.5(2) . . . 2_565 ?
O1A K1 K2 O2C -139.57(17) . . . 1_565 ?
O1C K1 K2 O2C 99.75(11) 5_566 . . 1_565 ?
O22 K1 K2 O2C -41.71(10) . . . 1_565 ?
O2B K1 K2 O2C 162.87(11) 2 . . 1_565 ?
O2C K1 K2 O2C 30.82(16) 2_565 . . 1_565 ?
O21 K1 K2 O2C -88.82(10) . . . 1_565 ?
O2A K1 K2 O2C 176.29(9) 2 . . 1_565 ?
O2A K1 K2 O2C 33.64(10) 2_565 . . 1_565 ?
S2 K1 K2 O2C 172.41(8) 2 . . 1_565 ?
S2 K1 K2 O2C 38.05(8) 2_565 . . 1_565 ?
S1 K1 K2 O2C -97.7(2) . . . 1_565 ?
O1A K1 K2 O21 -50.75(16) . . . . ?
O1C K1 K2 O21 -171.43(9) 5_566 . . . ?
O22 K1 K2 O21 47.11(8) . . . . ?
O2B K1 K2 O21 -108.31(10) 2 . . . ?
O2C K1 K2 O21 119.64(10) 2_565 . . . ?
O2A K1 K2 O21 -94.89(8) 2 . . . ?
O2A K1 K2 O21 122.46(8) 2_565 . . . ?
S2 K1 K2 O21 -98.77(6) 2 . . . ?
S2 K1 K2 O21 126.87(6) 2_565 . . . ?
S1 K1 K2 O21 -8.9(2) . . . . ?
O1A K1 K2 O21 100.75(16) . . . 2 ?
O1C K1 K2 O21 -19.92(10) 5_566 . . 2 ?
O22 K1 K2 O21 -161.38(9) . . . 2 ?
O2B K1 K2 O21 43.20(10) 2 . . 2 ?
O2C K1 K2 O21 -88.85(10) 2_565 . . 2 ?
O21 K1 K2 O21 151.51(13) . . . 2 ?
O2A K1 K2 O21 56.62(9) 2 . . 2 ?
O2A K1 K2 O21 -86.03(9) 2_565 . . 2 ?
S2 K1 K2 O21 52.74(7) 2 . . 2 ?
S2 K1 K2 O21 -81.62(7) 2_565 . . 2 ?
S1 K1 K2 O21 142.65(18) . . . 2 ?
O1A K1 K2 K1 29(100) . . . 2 ?
O1C K1 K2 K1 -92(100) 5_566 . . 2 ?
O22 K1 K2 K1 126(100) . . . 2 ?
O2B K1 K2 K1 -29(100) 2 . . 2 ?
O2C K1 K2 K1 -161(100) 2_565 . . 2 ?
O21 K1 K2 K1 79(100) . . . 2 ?
O2A K1 K2 K1 -16(100) 2 . . 2 ?
O2A K1 K2 K1 -158(100) 2_565 . . 2 ?
S2 K1 K2 K1 -19(100) 2 . . 2 ?
S2 K1 K2 K1 -154(100) 2_565 . . 2 ?
S1 K1 K2 K1 70(100) . . . 2 ?
S2 O2A K3 O2A 83(6) . . . 5 ?
K1 O2A K3 O2A -154(6) 2 . . 5 ?
K1 O2A K3 O2A -11(6) 2_545 . . 5 ?
S2 O2A K3 O1A 29.8(4) . . . 6 ?
K1 O2A K3 O1A 152.62(7) 2 . . 6 ?
K1 O2A K3 O1A -64.09(8) 2_545 . . 6 ?
S2 O2A K3 O1A -150.2(4) . . . 2 ?
K1 O2A K3 O1A -27.38(7) 2 . . 2 ?
K1 O2A K3 O1A 115.91(8) 2_545 . . 2 ?
S2 O2A K3 O1B -50.2(4) . . . 6_565 ?
K1 O2A K3 O1B 72.67(8) 2 . . 6_565 ?
K1 O2A K3 O1B -144.04(7) 2_545 . . 6_565 ?
S2 O2A K3 O1B 129.8(4) . . . 2_545 ?
K1 O2A K3 O1B -107.33(8) 2 . . 2_545 ?
K1 O2A K3 O1B 35.96(7) 2_545 . . 2_545 ?
S2 O2A K3 O1C -129.1(4) . . . 2 ?
K1 O2A K3 O1C -6.30(10) 2 . . 2 ?
K1 O2A K3 O1C 137.00(6) 2_545 . . 2 ?
S2 O2A K3 O1C 50.9(4) . . . 6 ?
K1 O2A K3 O1C 173.70(10) 2 . . 6 ?
K1 O2A K3 O1C -43.00(6) 2_545 . . 6 ?
S2 O2A K3 S1 -141.9(4) . . . 2 ?
K1 O2A K3 S1 -19.01(6) 2 . . 2 ?
K1 O2A K3 S1 124.28(5) 2_545 . . 2 ?
S2 O2A K3 S1 38.1(4) . . . 6 ?
K1 O2A K3 S1 160.99(6) 2 . . 6 ?
K1 O2A K3 S1 -55.72(5) 2_545 . . 6 ?
S2 O2A K3 K1 -86.1(4) . . . 6_565 ?
K1 O2A K3 K1 36.71(11) 2 . . 6_565 ?
K1 O2A K3 K1 180.0 2_545 . . 6_565 ?
S2 O2A K3 K1 93.9(4) . . . 2_545 ?
K1 O2A K3 K1 -143.29(11) 2 . . 2_545 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.060

#===END 
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
