# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_watalab_219_130306f
_database_code_depnum_ccdc_archive 'CCDC 1030104'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C13 H26 F3 K O9 S'
_chemical_formula_moiety         'C13 H26 F3 K O9 S'
_chemical_formula_weight         454.50
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.209(3)
_cell_length_b                   15.443(3)
_cell_length_c                   16.537(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4139.5(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8713
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904.00
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.930

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            30178
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4730
_reflns_number_gt                3985
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1354
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4730
_refine_ls_number_parameters     244
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0615P)²+1.3639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
K1 K 0.59213(3) 0.34245(3) 0.76237(3) 0.03261(14) Uani 1.0 8 d . . .
S1 S 0.41246(3) 0.34125(3) 0.87518(3) 0.03297(15) Uani 1.0 8 d . . .
F1 F 0.27426(11) 0.26004(14) 0.84946(14) 0.0859(7) Uani 1.0 8 d . . .
F2 F 0.33244(12) 0.30462(15) 0.74229(11) 0.0750(6) Uani 1.0 8 d . . .
F3 F 0.27068(12) 0.39422(15) 0.82001(16) 0.0982(8) Uani 1.0 8 d . . .
O1 O 0.51128(10) 0.36811(10) 0.60856(10) 0.0399(4) Uani 1.0 8 d . . .
O2 O 0.55420(9) 0.20010(10) 0.65887(9) 0.0350(4) Uani 1.0 8 d . . .
O3 O 0.65598(9) 0.17220(9) 0.79661(9) 0.0336(4) Uani 1.0 8 d . . .
O4 O 0.67297(9) 0.30418(9) 0.91177(9) 0.0333(4) Uani 1.0 8 d . . .
O5 O 0.66985(9) 0.47959(10) 0.85963(9) 0.0358(4) Uani 1.0 8 d . . .
O6 O 0.61823(10) 0.51607(10) 0.70259(10) 0.0404(4) Uani 1.0 8 d . . .
O7 O 0.45643(11) 0.26162(11) 0.86353(11) 0.0477(5) Uani 1.0 8 d . . .
O8 O 0.38330(13) 0.35730(15) 0.95518(12) 0.0652(6) Uani 1.0 8 d . . .
O9 O 0.44954(12) 0.41332(11) 0.83431(14) 0.0592(6) Uani 1.0 8 d . . .
C1 C 0.45402(16) 0.43698(16) 0.60674(17) 0.0472(6) Uani 1.0 8 d . . .
C2 C 0.47876(15) 0.29259(14) 0.57142(14) 0.0395(6) Uani 1.0 8 d . . .
C3 C 0.54134(15) 0.22180(15) 0.57620(14) 0.0403(6) Uani 1.0 8 d . . .
C4 C 0.60740(14) 0.12740(14) 0.66794(14) 0.0354(5) Uani 1.0 8 d . . .
C5 C 0.61260(15) 0.10479(14) 0.75548(14) 0.0368(5) Uani 1.0 8 d . . .
C6 C 0.66351(15) 0.15482(14) 0.88050(15) 0.0391(6) Uani 1.0 8 d . . .
C7 C 0.71548(14) 0.22354(15) 0.91827(15) 0.0388(6) Uani 1.0 8 d . . .
C8 C 0.71467(14) 0.37262(15) 0.95158(14) 0.0385(5) Uani 1.0 8 d . . .
C9 C 0.66540(15) 0.45365(15) 0.94222(14) 0.0399(6) Uani 1.0 8 d . . .
C10 C 0.61813(14) 0.55212(14) 0.84225(15) 0.0384(6) Uani 1.0 8 d . . .
C11 C 0.63714(15) 0.58298(14) 0.75913(15) 0.0396(6) Uani 1.0 8 d . . .
C12 C 0.64481(19) 0.53792(19) 0.62407(17) 0.0552(7) Uani 1.0 8 d . . .
C13 C 0.31807(16) 0.32487(18) 0.81898(17) 0.0476(6) Uani 1.0 8 d . . .
H1A H 0.4028 0.4189 0.6333 0.0567 Uiso 1.0 8 calc R . .
H1B H 0.4424 0.4527 0.5505 0.0567 Uiso 1.0 8 calc R . .
H1C H 0.4771 0.4871 0.6352 0.0567 Uiso 1.0 8 calc R . .
H2A H 0.4653 0.3048 0.5142 0.0474 Uiso 1.0 8 calc R . .
H2B H 0.4275 0.2746 0.5994 0.0474 Uiso 1.0 8 calc R . .
H3A H 0.5216 0.1704 0.5462 0.0484 Uiso 1.0 8 calc R . .
H3B H 0.5938 0.2412 0.5516 0.0484 Uiso 1.0 8 calc R . .
H4A H 0.6630 0.1415 0.6469 0.0425 Uiso 1.0 8 calc R . .
H4B H 0.5855 0.0776 0.6369 0.0425 Uiso 1.0 8 calc R . .
H5A H 0.5565 0.0985 0.7783 0.0442 Uiso 1.0 8 calc R . .
H5B H 0.6420 0.0491 0.7623 0.0442 Uiso 1.0 8 calc R . .
H6A H 0.6894 0.0974 0.8887 0.0469 Uiso 1.0 8 calc R . .
H6B H 0.6082 0.1541 0.9060 0.0469 Uiso 1.0 8 calc R . .
H7A H 0.7256 0.2096 0.9759 0.0466 Uiso 1.0 8 calc R . .
H7B H 0.7694 0.2271 0.8903 0.0466 Uiso 1.0 8 calc R . .
H8A H 0.7702 0.3806 0.9277 0.0462 Uiso 1.0 8 calc R . .
H8B H 0.7213 0.3587 1.0096 0.0462 Uiso 1.0 8 calc R . .
H9A H 0.6073 0.4431 0.9578 0.0479 Uiso 1.0 8 calc R . .
H9B H 0.6879 0.4997 0.9775 0.0479 Uiso 1.0 8 calc R . .
H10A H 0.6283 0.5990 0.8818 0.0461 Uiso 1.0 8 calc R . .
H10B H 0.5594 0.5350 0.8460 0.0461 Uiso 1.0 8 calc R . .
H11A H 0.6041 0.6352 0.7468 0.0476 Uiso 1.0 8 calc R . .
H11B H 0.6963 0.5985 0.7551 0.0476 Uiso 1.0 8 calc R . .
H12A H 0.6208 0.5937 0.6083 0.0663 Uiso 1.0 8 calc R . .
H12B H 0.6270 0.4930 0.5860 0.0663 Uiso 1.0 8 calc R . .
H12C H 0.7051 0.5422 0.6233 0.0663 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 S1 3.4586(8) yes . .
K1 O1 2.8887(18) yes . .
K1 O2 2.8531(17) yes . .
K1 O3 2.8817(16) yes . .
K1 O4 2.8584(16) yes . .
K1 O5 2.9427(17) yes . .
K1 O6 2.8888(17) yes . .
K1 O7 3.0323(19) yes . .
K1 O9 2.820(2) yes . .
S1 O7 1.4343(18) yes . .
S1 O8 1.427(2) yes . .
S1 O9 1.434(2) yes . .
S1 C13 1.808(3) yes . .
F1 C13 1.327(4) yes . .
F2 C13 1.327(4) yes . .
F3 C13 1.318(4) yes . .
O1 C1 1.412(3) yes . .
O1 C2 1.420(3) yes . .
O2 C3 1.423(3) yes . .
O2 C4 1.424(3) yes . .
O3 C5 1.429(3) yes . .
O3 C6 1.418(3) yes . .
O4 C7 1.427(3) yes . .
O4 C8 1.417(3) yes . .
O5 C9 1.425(3) yes . .
O5 C10 1.428(3) yes . .
O6 C11 1.427(3) yes . .
O6 C12 1.409(4) yes . .
C2 C3 1.493(4) yes . .
C4 C5 1.492(4) yes . .
C6 C7 1.492(4) yes . .
C8 C9 1.493(4) yes . .
C10 C11 1.487(4) yes . .
C1 H1A 0.980 no . .
C1 H1B 0.980 no . .
C1 H1C 0.980 no . .
C2 H2A 0.990 no . .
C2 H2B 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5A 0.990 no . .
C5 H5B 0.990 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C10 H10A 0.990 no . .
C10 H10B 0.990 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 K1 O1 95.38(4) yes . . .
S1 K1 O2 97.93(4) yes . . .
S1 K1 O3 101.04(4) yes . . .
S1 K1 O4 85.33(4) yes . . .
S1 K1 O5 93.98(4) yes . . .
S1 K1 O6 108.23(4) yes . . .
S1 K1 O7 24.41(4) yes . . .
S1 K1 O9 23.73(4) yes . . .
O1 K1 O2 58.65(5) yes . . .
O1 K1 O3 117.46(5) yes . . .
O1 K1 O4 175.90(5) yes . . .
O1 K1 O5 125.22(5) yes . . .
O1 K1 O6 68.76(5) yes . . .
O1 K1 O7 102.31(5) yes . . .
O1 K1 O9 86.93(6) yes . . .
O2 K1 O3 59.49(5) yes . . .
O2 K1 O4 117.26(5) yes . . .
O2 K1 O5 167.08(5) yes . . .
O2 K1 O6 122.78(5) yes . . .
O2 K1 O7 81.81(5) yes . . .
O2 K1 O9 112.05(6) yes . . .
O3 K1 O4 58.46(5) yes . . .
O3 K1 O5 113.30(5) yes . . .
O3 K1 O6 149.48(5) yes . . .
O3 K1 O7 77.09(5) yes . . .
O3 K1 O9 124.43(6) yes . . .
O4 K1 O5 58.68(5) yes . . .
O4 K1 O6 114.87(5) yes . . .
O4 K1 O7 76.73(5) yes . . .
O4 K1 O9 95.24(6) yes . . .
O5 K1 O6 57.07(5) yes . . .
O5 K1 O7 107.77(5) yes . . .
O5 K1 O9 80.85(5) yes . . .
O6 K1 O7 132.62(5) yes . . .
O6 K1 O9 84.50(5) yes . . .
O7 K1 O9 48.14(5) yes . . .
K1 S1 O7 60.91(8) yes . . .
K1 S1 O8 141.10(9) yes . . .
K1 S1 O9 52.32(8) yes . . .
K1 S1 C13 115.85(9) yes . . .
O7 S1 O8 115.99(12) yes . . .
O7 S1 O9 113.19(11) yes . . .
O7 S1 C13 103.38(12) yes . . .
O8 S1 O9 116.17(13) yes . . .
O8 S1 C13 102.75(13) yes . . .
O9 S1 C13 102.77(13) yes . . .
K1 O1 C1 114.85(15) yes . . .
K1 O1 C2 115.90(13) yes . . .
C1 O1 C2 111.44(18) yes . . .
K1 O2 C3 115.24(13) yes . . .
K1 O2 C4 114.45(12) yes . . .
C3 O2 C4 112.07(17) yes . . .
K1 O3 C5 113.24(12) yes . . .
K1 O3 C6 113.31(12) yes . . .
C5 O3 C6 111.73(16) yes . . .
K1 O4 C7 117.83(13) yes . . .
K1 O4 C8 117.78(12) yes . . .
C7 O4 C8 112.68(17) yes . . .
K1 O5 C9 107.45(13) yes . . .
K1 O5 C10 101.72(12) yes . . .
C9 O5 C10 112.56(17) yes . . .
K1 O6 C11 118.64(13) yes . . .
K1 O6 C12 125.62(15) yes . . .
C11 O6 C12 111.39(19) yes . . .
K1 O7 S1 94.68(9) yes . . .
K1 O9 S1 103.95(9) yes . . .
O1 C2 C3 109.04(19) yes . . .
O2 C3 C2 108.83(19) yes . . .
O2 C4 C5 108.73(18) yes . . .
O3 C5 C4 108.62(18) yes . . .
O3 C6 C7 108.87(19) yes . . .
O4 C7 C6 108.45(19) yes . . .
O4 C8 C9 108.78(19) yes . . .
O5 C9 C8 107.94(19) yes . . .
O5 C10 C11 108.40(19) yes . . .
O6 C11 C10 109.22(18) yes . . .
S1 C13 F1 111.3(2) yes . . .
S1 C13 F2 112.07(19) yes . . .
S1 C13 F3 111.9(2) yes . . .
F1 C13 F2 106.2(3) yes . . .
F1 C13 F3 107.2(3) yes . . .
F2 C13 F3 107.8(3) yes . . .
O1 C1 H1A 109.474 no . . .
O1 C1 H1B 109.471 no . . .
O1 C1 H1C 109.471 no . . .
H1A C1 H1B 109.467 no . . .
H1A C1 H1C 109.472 no . . .
H1B C1 H1C 109.472 no . . .
O1 C2 H2A 109.870 no . . .
O1 C2 H2B 109.872 no . . .
C3 C2 H2A 109.875 no . . .
C3 C2 H2B 109.871 no . . .
H2A C2 H2B 108.298 no . . .
O2 C3 H3A 109.916 no . . .
O2 C3 H3B 109.914 no . . .
C2 C3 H3A 109.924 no . . .
C2 C3 H3B 109.923 no . . .
H3A C3 H3B 108.328 no . . .
O2 C4 H4A 109.948 no . . .
O2 C4 H4B 109.942 no . . .
C5 C4 H4A 109.941 no . . .
C5 C4 H4B 109.946 no . . .
H4A C4 H4B 108.328 no . . .
O3 C5 H5A 109.968 no . . .
O3 C5 H5B 109.962 no . . .
C4 C5 H5A 109.965 no . . .
C4 C5 H5B 109.967 no . . .
H5A C5 H5B 108.349 no . . .
O3 C6 H6A 109.909 no . . .
O3 C6 H6B 109.915 no . . .
C7 C6 H6A 109.903 no . . .
C7 C6 H6B 109.916 no . . .
H6A C6 H6B 108.317 no . . .
O4 C7 H7A 110.007 no . . .
O4 C7 H7B 110.007 no . . .
C6 C7 H7A 110.003 no . . .
C6 C7 H7B 110.004 no . . .
H7A C7 H7B 108.363 no . . .
O4 C8 H8A 109.928 no . . .
O4 C8 H8B 109.937 no . . .
C9 C8 H8A 109.934 no . . .
C9 C8 H8B 109.936 no . . .
H8A C8 H8B 108.316 no . . .
O5 C9 H9A 110.117 no . . .
O5 C9 H9B 110.118 no . . .
C8 C9 H9A 110.107 no . . .
C8 C9 H9B 110.115 no . . .
H9A C9 H9B 108.446 no . . .
O5 C10 H10A 110.016 no . . .
O5 C10 H10B 110.013 no . . .
C11 C10 H10A 110.016 no . . .
C11 C10 H10B 110.012 no . . .
H10A C10 H10B 108.377 no . . .
O6 C11 H11A 109.835 no . . .
O6 C11 H11B 109.832 no . . .
C10 C11 H11A 109.837 no . . .
C10 C11 H11B 109.842 no . . .
H11A C11 H11B 108.265 no . . .
O6 C12 H12A 109.474 no . . .
O6 C12 H12B 109.471 no . . .
O6 C12 H12C 109.477 no . . .
H12A C12 H12B 109.468 no . . .
H12A C12 H12C 109.476 no . . .
H12B C12 H12C 109.462 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 K1 O1 C1 50.27(9) no . . . .
S1 K1 O1 C2 -82.00(9) no . . . .
O1 K1 S1 O7 108.10(4) no . . . .
O1 K1 S1 O8 -155.65(5) no . . . .
O1 K1 S1 O9 -69.65(4) no . . . .
O1 K1 S1 C13 16.68(4) no . . . .
S1 K1 O2 C3 112.12(8) no . . . .
S1 K1 O2 C4 -115.76(8) no . . . .
O2 K1 S1 O7 49.07(4) no . . . .
O2 K1 S1 O8 145.32(5) no . . . .
O2 K1 S1 O9 -128.68(4) no . . . .
O2 K1 S1 C13 -42.35(4) no . . . .
S1 K1 O3 C5 74.76(8) no . . . .
S1 K1 O3 C6 -53.83(9) no . . . .
O3 K1 S1 O7 -11.25(4) no . . . .
O3 K1 S1 O8 84.99(6) no . . . .
O3 K1 S1 O9 171.00(4) no . . . .
O3 K1 S1 C13 -102.67(4) no . . . .
S1 K1 O4 C7 116.93(9) no . . . .
S1 K1 O4 C8 -102.64(9) no . . . .
O4 K1 S1 O7 -67.84(4) no . . . .
O4 K1 S1 O8 28.41(6) no . . . .
O4 K1 S1 O9 114.41(4) no . . . .
O4 K1 S1 C13 -159.26(4) no . . . .
S1 K1 O5 C9 52.31(8) no . . . .
S1 K1 O5 C10 -66.11(7) no . . . .
O5 K1 S1 O7 -125.93(4) no . . . .
O5 K1 S1 O8 -29.68(6) no . . . .
O5 K1 S1 O9 56.32(4) no . . . .
O5 K1 S1 C13 142.65(4) no . . . .
S1 K1 O6 C11 67.52(10) no . . . .
S1 K1 O6 C12 -137.98(10) no . . . .
O6 K1 S1 O7 177.49(5) no . . . .
O6 K1 S1 O8 -86.26(6) no . . . .
O6 K1 S1 O9 -0.26(4) no . . . .
O6 K1 S1 C13 86.07(5) no . . . .
S1 K1 O7 S1 0.00(2) no . . . .
O7 K1 S1 O7 0.00(9) no . . . .
O7 K1 S1 O8 96.25(10) no . . . .
O7 K1 S1 O9 -177.75(9) no . . . .
O7 K1 S1 C13 -91.42(9) no . . . .
S1 K1 O9 S1 0.00(2) no . . . .
O9 K1 S1 O7 177.75(12) no . . . .
O9 K1 S1 O8 -86.00(12) no . . . .
O9 K1 S1 O9 0.00(11) no . . . .
O9 K1 S1 C13 86.33(12) no . . . .
O1 K1 O2 C3 20.63(8) no . . . .
O1 K1 O2 C4 152.76(11) no . . . .
O2 K1 O1 C1 146.30(11) no . . . .
O2 K1 O1 C2 14.02(8) no . . . .
O1 K1 O3 C5 -27.31(10) no . . . .
O1 K1 O3 C6 -155.89(8) no . . . .
O3 K1 O1 C1 155.68(8) no . . . .
O3 K1 O1 C2 23.41(12) no . . . .
O1 K1 O5 C9 151.76(7) no . . . .
O1 K1 O5 C10 33.34(10) no . . . .
O5 K1 O1 C1 -48.46(11) no . . . .
O5 K1 O1 C2 179.26(8) no . . . .
O1 K1 O6 C11 156.25(11) no . . . .
O1 K1 O6 C12 -49.25(11) no . . . .
O6 K1 O1 C1 -57.22(9) no . . . .
O6 K1 O1 C2 170.50(11) no . . . .
O1 K1 O7 S1 -75.60(9) no . . . .
O7 K1 O1 C1 73.99(10) no . . . .
O7 K1 O1 C2 -58.29(10) no . . . .
O1 K1 O9 S1 110.81(11) no . . . .
O9 K1 O1 C1 28.07(10) no . . . .
O9 K1 O1 C2 -104.20(10) no . . . .
O2 K1 O3 C5 -18.01(7) no . . . .
O2 K1 O3 C6 -146.59(10) no . . . .
O3 K1 O2 C3 -149.70(10) no . . . .
O3 K1 O2 C4 -17.58(8) no . . . .
O2 K1 O4 C7 20.40(11) no . . . .
O2 K1 O4 C8 160.83(8) no . . . .
O4 K1 O2 C3 -159.06(8) no . . . .
O4 K1 O2 C4 -26.94(10) no . . . .
O2 K1 O6 C11 -179.84(8) no . . . .
O2 K1 O6 C12 -25.34(13) no . . . .
O6 K1 O2 C3 -5.62(11) no . . . .
O6 K1 O2 C4 126.50(9) no . . . .
O2 K1 O7 S1 -130.89(9) no . . . .
O7 K1 O2 C3 130.51(9) no . . . .
O7 K1 O2 C4 -97.37(9) no . . . .
O2 K1 O9 S1 56.53(12) no . . . .
O9 K1 O2 C3 92.30(10) no . . . .
O9 K1 O2 C4 -135.57(9) no . . . .
O3 K1 O4 C7 10.93(8) no . . . .
O3 K1 O4 C8 151.36(11) no . . . .
O4 K1 O3 C5 152.22(10) no . . . .
O4 K1 O3 C6 23.64(7) no . . . .
O3 K1 O5 C9 -51.52(9) no . . . .
O3 K1 O5 C10 -169.94(7) no . . . .
O5 K1 O3 C5 174.03(8) no . . . .
O5 K1 O3 C6 45.44(10) no . . . .
O3 K1 O6 C11 -95.39(13) no . . . .
O3 K1 O6 C12 59.11(16) no . . . .
O6 K1 O3 C5 -121.76(10) no . . . .
O6 K1 O3 C6 109.65(11) no . . . .
O3 K1 O7 S1 168.67(9) no . . . .
O7 K1 O3 C5 70.01(9) no . . . .
O7 K1 O3 C6 -58.58(9) no . . . .
O3 K1 O9 S1 -10.73(14) no . . . .
O9 K1 O3 C5 79.14(11) no . . . .
O9 K1 O3 C6 -49.45(11) no . . . .
O4 K1 O5 C9 -29.77(7) no . . . .
O4 K1 O5 C10 -148.19(9) no . . . .
O5 K1 O4 C7 -145.53(11) no . . . .
O5 K1 O4 C8 -5.10(8) no . . . .
O4 K1 O6 C11 -25.82(12) no . . . .
O4 K1 O6 C12 128.68(11) no . . . .
O6 K1 O4 C7 -135.12(9) no . . . .
O6 K1 O4 C8 5.31(11) no . . . .
O4 K1 O7 S1 108.49(9) no . . . .
O7 K1 O4 C7 93.77(9) no . . . .
O7 K1 O4 C8 -125.80(10) no . . . .
O4 K1 O9 S1 -65.70(11) no . . . .
O9 K1 O4 C7 138.52(9) no . . . .
O9 K1 O4 C8 -81.05(10) no . . . .
O5 K1 O6 C11 -15.23(8) no . . . .
O5 K1 O6 C12 139.27(13) no . . . .
O6 K1 O5 C9 161.49(10) no . . . .
O6 K1 O5 C10 43.07(7) no . . . .
O5 K1 O7 S1 58.02(9) no . . . .
O7 K1 O5 C9 31.73(9) no . . . .
O7 K1 O5 C10 -86.69(8) no . . . .
O5 K1 O9 S1 -122.77(11) no . . . .
O9 K1 O5 C9 72.13(9) no . . . .
O9 K1 O5 C10 -46.28(8) no . . . .
O6 K1 O7 S1 -3.24(12) no . . . .
O7 K1 O6 C11 68.93(12) no . . . .
O7 K1 O6 C12 -136.57(10) no . . . .
O6 K1 O9 S1 179.75(11) no . . . .
O9 K1 O6 C11 67.42(11) no . . . .
O9 K1 O6 C12 -138.08(12) no . . . .
O7 K1 O9 S1 1.25(8) no . . . .
O9 K1 O7 S1 -1.22(8) no . . . .
K1 S1 O7 K1 0.0 no . . . .
K1 S1 O9 K1 0.000(11) no . . . .
K1 S1 C13 F1 126.71(15) no . . . .
K1 S1 C13 F2 7.9(2) no . . . .
K1 S1 C13 F3 -113.33(16) no . . . .
O8 S1 O7 K1 -136.02(11) no . . . .
O7 S1 O9 K1 -2.14(14) no . . . .
O9 S1 O7 K1 1.94(13) no . . . .
O7 S1 C13 F1 62.82(19) no . . . .
O7 S1 C13 F2 -56.0(2) no . . . .
O7 S1 C13 F3 -177.22(17) no . . . .
C13 S1 O7 K1 112.36(10) no . . . .
O8 S1 O9 K1 135.74(11) no . . . .
O8 S1 C13 F1 -58.2(2) no . . . .
O8 S1 C13 F2 -177.00(18) no . . . .
O8 S1 C13 F3 61.7(2) no . . . .
O9 S1 C13 F1 -179.21(17) no . . . .
O9 S1 C13 F2 62.0(2) no . . . .
O9 S1 C13 F3 -59.3(2) no . . . .
C13 S1 O9 K1 -112.95(11) no . . . .
K1 O1 C2 C3 -45.34(19) no . . . .
C1 O1 C2 C3 -179.18(17) no . . . .
K1 O2 C3 C2 -52.30(18) no . . . .
K1 O2 C4 C5 50.62(17) no . . . .
C3 O2 C4 C5 -175.76(15) no . . . .
C4 O2 C3 C2 174.47(15) no . . . .
K1 O3 C5 C4 50.78(18) no . . . .
K1 O3 C6 C7 -55.52(18) no . . . .
C5 O3 C6 C7 175.12(16) no . . . .
C6 O3 C5 C4 -179.82(16) no . . . .
K1 O4 C7 C6 -42.21(19) no . . . .
K1 O4 C8 C9 38.19(19) no . . . .
C7 O4 C8 C9 -179.44(16) no . . . .
C8 O4 C7 C6 175.44(16) no . . . .
K1 O5 C9 C8 63.14(16) no . . . .
K1 O5 C10 C11 -74.39(14) no . . . .
C9 O5 C10 C11 170.92(16) no . . . .
C10 O5 C9 C8 174.31(15) no . . . .
K1 O6 C11 C10 -14.6(2) no . . . .
C12 O6 C11 C10 -172.55(18) no . . . .
O1 C2 C3 O2 64.7(3) no . . . .
O2 C4 C5 O3 -68.5(3) no . . . .
O3 C6 C7 O4 64.8(3) no . . . .
O4 C8 C9 O5 -69.8(3) no . . . .
O5 C10 C11 O6 62.5(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 O7 2.962(3) no . .
F1 O8 2.905(3) no . .
F2 O7 2.915(3) no . .
F2 O9 2.956(3) no . .
F3 O8 2.942(4) no . .
F3 O9 2.924(3) no . .
O1 C12 3.410(4) no . .
O6 C1 3.330(3) no . .
O9 C10 3.475(3) no . .
C1 C12 3.475(4) no . .
K1 F3 3.297(3) no . 8_556
F1 O3 3.369(3) no . 8_456
F1 C4 3.405(3) no . 8_456
F1 C11 3.573(4) no . 7_646
F2 O3 3.574(3) no . 8_456
F2 C7 3.495(3) no . 8_456
F2 C11 3.458(4) no . 7_646
F3 K1 3.297(3) no . 8_456
F3 O6 3.128(3) no . 8_456
F3 C12 3.153(4) no . 8_456
O3 F1 3.369(3) no . 8_556
O3 F2 3.574(3) no . 8_556
O4 C3 3.480(3) no . 3_555
O6 F3 3.128(3) no . 8_556
O7 C2 3.557(3) no . 3_555
O8 C2 3.383(4) no . 3_555
O8 C3 3.473(4) no . 3_555
O8 C9 3.468(4) no . 5_667
O9 C4 3.433(3) no . 7_656
O9 C5 3.459(3) no . 7_656
C2 O7 3.557(3) no . 3_554
C2 O8 3.383(4) no . 3_554
C3 O4 3.480(3) no . 3_554
C3 O8 3.473(4) no . 3_554
C4 F1 3.405(3) no . 8_556
C4 O9 3.433(3) no . 7_646
C5 O9 3.459(3) no . 7_646
C7 F2 3.495(3) no . 8_556
C9 O8 3.468(4) no . 5_667
C11 F1 3.573(4) no . 7_656
C11 F2 3.458(4) no . 7_656
C12 F3 3.153(4) no . 8_556
K1 H1C 3.5896 no . .
K1 H9A 3.5945 no . .
K1 H10B 3.3215 no . .
F2 H1A 2.7687 no . .
F2 H2B 2.8596 no . .
O1 H3A 3.2275 no . .
O1 H3B 2.5537 no . .
O1 H12B 2.7169 no . .
O2 H2A 3.2278 no . .
O2 H2B 2.5513 no . .
O2 H5A 2.5227 no . .
O2 H5B 3.2236 no . .
O3 H4A 2.5234 no . .
O3 H4B 3.2267 no . .
O3 H7A 3.2241 no . .
O3 H7B 2.5489 no . .
O4 H6A 3.2268 no . .
O4 H6B 2.5458 no . .
O4 H9A 2.5127 no . .
O4 H9B 3.2185 no . .
O5 H8A 2.5002 no . .
O5 H8B 3.2150 no . .
O5 H11A 3.2243 no . .
O5 H11B 2.5571 no . .
O6 H1C 2.5834 no . .
O6 H10A 3.2333 no . .
O6 H10B 2.5722 no . .
O7 H5A 3.3099 no . .
O7 H6B 3.0505 no . .
O9 H1A 3.4113 no . .
O9 H1C 3.5124 no . .
O9 H9A 3.3046 no . .
O9 H10B 2.5957 no . .
C1 H2A 2.5585 no . .
C1 H2B 2.5468 no . .
C1 H12B 2.9548 no . .
C2 H1A 2.5238 no . .
C2 H1B 2.5660 no . .
C2 H1C 3.1834 no . .
C3 H4A 2.6065 no . .
C3 H4B 2.5457 no . .
C4 H3A 2.5361 no . .
C4 H3B 2.6153 no . .
C5 H6A 2.5333 no . .
C5 H6B 2.6037 no . .
C6 H5A 2.5730 no . .
C6 H5B 2.5703 no . .
C7 H8A 2.5867 no . .
C7 H8B 2.5788 no . .
C8 H7A 2.5552 no . .
C8 H7B 2.6197 no . .
C9 H10A 2.5291 no . .
C9 H10B 2.6577 no . .
C10 H9A 2.5530 no . .
C10 H9B 2.6339 no . .
C11 H12A 2.5132 no . .
C11 H12B 3.1870 no . .
C11 H12C 2.5801 no . .
C12 H1C 2.8353 no . .
C12 H11A 2.6106 no . .
C12 H11B 2.5038 no . .
H1A H2A 2.8307 no . .
H1A H2B 2.3327 no . .
H1B H2A 2.3916 no . .
H1B H2B 2.8774 no . .
H1B H12B 3.1117 no . .
H1C H2A 3.4599 no . .
H1C H2B 3.4296 no . .
H1C H11A 3.5885 no . .
H1C H12A 2.8859 no . .
H1C H12B 2.5644 no . .
H2A H3A 2.3282 no . .
H2A H3B 2.3857 no . .
H2B H3A 2.3852 no . .
H2B H3B 2.8564 no . .
H3A H4A 2.8686 no . .
H3A H4B 2.3196 no . .
H3B H4A 2.4724 no . .
H3B H4B 2.8971 no . .
H4A H5A 2.8541 no . .
H4A H5B 2.4070 no . .
H4B H5A 2.4074 no . .
H4B H5B 2.3093 no . .
H5A H6A 2.8238 no . .
H5A H6B 2.4282 no . .
H5B H6A 2.3486 no . .
H5B H6B 2.9281 no . .
H6A H7A 2.3289 no . .
H6A H7B 2.3863 no . .
H6B H7A 2.3854 no . .
H6B H7B 2.8563 no . .
H7A H8A 2.8504 no . .
H7A H8B 2.3703 no . .
H7B H8A 2.4494 no . .
H7B H8B 2.9381 no . .
H8A H9A 2.8547 no . .
H8A H9B 2.4165 no . .
H8B H9A 2.4186 no . .
H8B H9B 2.3060 no . .
H9A H10A 2.7372 no . .
H9A H10B 2.4572 no . .
H9B H10A 2.4055 no . .
H9B H10B 3.0609 no . .
H10A H11A 2.3355 no . .
H10A H11B 2.3668 no . .
H10B H11A 2.3687 no . .
H10B H11B 2.8527 no . .
H11A H12A 2.3937 no . .
H11A H12B 3.4694 no . .
H11A H12C 2.9864 no . .
H11B H12A 2.7198 no . .
H11B H12B 3.4261 no . .
H11B H12C 2.3515 no . .
S1 H2A 3.3316 no . 3_555
S1 H3A 3.3399 no . 3_555
F1 H3B 3.3637 no . 8_456
F1 H4A 2.5708 no . 8_456
F1 H7A 3.0310 no . 6_457
F1 H8B 3.0867 no . 6_457
F1 H11A 3.1839 no . 7_646
F1 H11B 3.0737 no . 7_646
F1 H12A 3.1598 no . 7_646
F1 H12C 3.4100 no . 7_646
F2 H7B 2.6991 no . 8_456
F2 H8A 3.2092 no . 8_456
F2 H11A 2.8165 no . 7_646
F2 H11B 3.2179 no . 7_646
F3 H5B 3.0945 no . 7_656
F3 H11B 3.5983 no . 8_456
F3 H12B 3.1890 no . 8_456
F3 H12C 2.6895 no . 8_456
O2 H10A 3.4125 no . 7_646
O2 H10B 3.1463 no . 7_646
O2 H11A 3.1651 no . 7_646
O3 H11B 2.7390 no . 2_645
O4 H3A 3.3340 no . 3_555
O4 H3B 2.7351 no . 3_555
O5 H6A 2.9580 no . 2_655
O6 H5A 3.1208 no . 7_656
O7 H2A 2.6976 no . 3_555
O7 H3A 3.3674 no . 3_555
O7 H11A 2.8461 no . 7_646
O7 H12A 2.9173 no . 7_646
O8 H2A 2.9967 no . 3_555
O8 H2B 3.2169 no . 3_555
O8 H3A 2.7330 no . 3_555
O8 H7A 2.9833 no . 6_457
O8 H7B 3.4118 no . 6_457
O8 H9A 3.4055 no . 5_667
O8 H9B 2.7293 no . 5_667
O8 H10A 2.7849 no . 5_667
O9 H4B 2.6430 no . 7_656
O9 H5A 3.4151 no . 7_656
O9 H5B 3.0255 no . 7_656
C1 H1B 3.5321 no . 5_666
C1 H5A 3.1411 no . 7_656
C1 H5B 3.1798 no . 7_656
C1 H6A 3.3977 no . 7_656
C1 H6B 3.5079 no . 7_656
C1 H8A 3.1564 no . 8_456
C2 H6B 3.5452 no . 3_554
C2 H7B 3.5975 no . 8_456
C2 H10A 3.5424 no . 7_646
C3 H6B 3.5740 no . 3_554
C3 H7A 3.5775 no . 3_554
C3 H8B 3.3570 no . 3_554
C3 H9A 3.3853 no . 3_554
C3 H10A 3.4120 no . 7_646
C3 H10B 3.5563 no . 7_646
C4 H8B 3.2108 no . 3_554
C4 H10B 3.0658 no . 7_646
C4 H11B 3.5223 no . 2_645
C4 H12C 3.3924 no . 2_645
C5 H1A 3.4186 no . 7_646
C5 H1C 2.9473 no . 7_646
C5 H10B 3.4276 no . 7_646
C5 H11A 3.5436 no . 7_646
C5 H11B 3.0995 no . 2_645
C6 H1C 3.4603 no . 7_646
C6 H3B 3.4435 no . 3_555
C6 H10A 3.4823 no . 2_645
C6 H11B 3.1969 no . 2_645
C7 H2B 3.5383 no . 8_556
C7 H3B 3.0071 no . 3_555
C7 H10A 3.2358 no . 2_645
C8 H1A 3.4313 no . 8_556
C8 H3A 3.5614 no . 3_555
C8 H3B 3.1078 no . 3_555
C8 H4A 3.3440 no . 3_555
C8 H12C 3.3885 no . 4_665
C9 H3A 3.4725 no . 3_555
C9 H4B 3.5039 no . 3_555
C9 H6A 3.3545 no . 2_655
C10 H3A 3.4450 no . 7_656
C10 H4B 3.3420 no . 7_656
C10 H5A 3.5354 no . 7_656
C10 H6A 3.2889 no . 2_655
C10 H7B 3.3555 no . 2_655
C11 H5A 3.2076 no . 7_656
C11 H6A 3.5429 no . 2_655
C11 H7B 3.4576 no . 2_655
C12 H1B 3.2175 no . 5_666
C12 H4A 3.5220 no . 2_655
C12 H8B 3.2917 no . 4_664
C13 H11A 3.3691 no . 7_646
H1A C5 3.4186 no . 7_656
H1A C8 3.4313 no . 8_456
H1A H5A 3.2046 no . 7_656
H1A H5B 2.7479 no . 7_656
H1A H6A 3.1559 no . 7_656
H1A H8A 2.4466 no . 8_456
H1B C1 3.5321 no . 5_666
H1B C12 3.2175 no . 5_666
H1B H1B 2.8979 no . 5_666
H1B H1C 3.4632 no . 5_666
H1B H6A 3.2504 no . 7_656
H1B H6B 3.2958 no . 7_656
H1B H8A 3.0279 no . 8_456
H1B H12A 2.9087 no . 5_666
H1B H12B 2.6568 no . 5_666
H1C C5 2.9473 no . 7_656
H1C C6 3.4603 no . 7_656
H1C H1B 3.4632 no . 5_666
H1C H5A 2.3029 no . 7_656
H1C H5B 2.7420 no . 7_656
H1C H6A 3.2158 no . 7_656
H1C H6B 3.0053 no . 7_656
H2A S1 3.3316 no . 3_554
H2A O7 2.6976 no . 3_554
H2A O8 2.9967 no . 3_554
H2A H6B 2.9961 no . 3_554
H2A H8A 3.5059 no . 8_456
H2A H12A 2.9170 no . 5_666
H2B O8 3.2169 no . 3_554
H2B C7 3.5383 no . 8_456
H2B H7B 2.6718 no . 8_456
H2B H8A 3.0629 no . 8_456
H2B H10A 2.8761 no . 7_646
H2B H11A 3.3715 no . 7_646
H3A S1 3.3399 no . 3_554
H3A O4 3.3340 no . 3_554
H3A O7 3.3674 no . 3_554
H3A O8 2.7330 no . 3_554
H3A C8 3.5614 no . 3_554
H3A C9 3.4725 no . 3_554
H3A C10 3.4450 no . 7_646
H3A H8B 3.3243 no . 3_554
H3A H9A 2.6714 no . 3_554
H3A H10A 2.9218 no . 7_646
H3A H10B 3.0459 no . 7_646
H3B F1 3.3637 no . 8_556
H3B O4 2.7351 no . 3_554
H3B C6 3.4435 no . 3_554
H3B C7 3.0071 no . 3_554
H3B C8 3.1078 no . 3_554
H3B H6B 2.9097 no . 3_554
H3B H7A 2.5899 no . 3_554
H3B H8B 2.6704 no . 3_554
H3B H9A 3.2481 no . 3_554
H4A F1 2.5708 no . 8_556
H4A C8 3.3440 no . 3_554
H4A C12 3.5220 no . 2_645
H4A H8B 2.4589 no . 3_554
H4A H9A 3.5070 no . 3_554
H4A H9B 3.5731 no . 3_554
H4A H11B 2.9749 no . 2_645
H4A H12C 2.6590 no . 2_645
H4B O9 2.6430 no . 7_646
H4B C9 3.5039 no . 3_554
H4B C10 3.3420 no . 7_646
H4B H8B 3.2007 no . 3_554
H4B H9A 3.0003 no . 3_554
H4B H9B 3.3368 no . 3_554
H4B H10A 3.4959 no . 7_646
H4B H10B 2.4558 no . 7_646
H4B H12C 3.4443 no . 2_645
H5A O6 3.1208 no . 7_646
H5A O9 3.4151 no . 7_646
H5A C1 3.1411 no . 7_646
H5A C10 3.5354 no . 7_646
H5A C11 3.2076 no . 7_646
H5A H1A 3.2046 no . 7_646
H5A H1C 2.3029 no . 7_646
H5A H10B 2.9523 no . 7_646
H5A H11A 2.6954 no . 7_646
H5A H12A 3.4307 no . 7_646
H5B F3 3.0945 no . 7_646
H5B O9 3.0255 no . 7_646
H5B C1 3.1798 no . 7_646
H5B H1A 2.7479 no . 7_646
H5B H1C 2.7420 no . 7_646
H5B H11B 2.7319 no . 2_645
H5B H12C 3.3814 no . 2_645
H6A O5 2.9580 no . 2_645
H6A C1 3.3977 no . 7_646
H6A C9 3.3545 no . 2_645
H6A C10 3.2889 no . 2_645
H6A C11 3.5429 no . 2_645
H6A H1A 3.1559 no . 7_646
H6A H1B 3.2504 no . 7_646
H6A H1C 3.2158 no . 7_646
H6A H8A 3.4726 no . 2_645
H6A H9B 2.8956 no . 2_645
H6A H10A 2.9571 no . 2_645
H6A H11B 2.8840 no . 2_645
H6B C1 3.5079 no . 7_646
H6B C2 3.5452 no . 3_555
H6B C3 3.5740 no . 3_555
H6B H1B 3.2958 no . 7_646
H6B H1C 3.0053 no . 7_646
H6B H2A 2.9961 no . 3_555
H6B H3B 2.9097 no . 3_555
H7A F1 3.0310 no . 6_557
H7A O8 2.9833 no . 6_557
H7A C3 3.5775 no . 3_555
H7A H3B 2.5899 no . 3_555
H7A H9B 3.5313 no . 2_645
H7A H10A 3.3072 no . 2_645
H7B F2 2.6991 no . 8_556
H7B O8 3.4118 no . 6_557
H7B C2 3.5975 no . 8_556
H7B C10 3.3555 no . 2_645
H7B C11 3.4576 no . 2_645
H7B H2B 2.6718 no . 8_556
H7B H10A 2.5851 no . 2_645
H7B H11A 3.4424 no . 2_645
H7B H11B 3.0417 no . 2_645
H8A F2 3.2092 no . 8_556
H8A C1 3.1564 no . 8_556
H8A H1A 2.4466 no . 8_556
H8A H1B 3.0279 no . 8_556
H8A H2A 3.5059 no . 8_556
H8A H2B 3.0629 no . 8_556
H8A H6A 3.4726 no . 2_655
H8A H12A 3.4935 no . 4_665
H8A H12C 3.4701 no . 4_665
H8B F1 3.0867 no . 6_557
H8B C3 3.3570 no . 3_555
H8B C4 3.2108 no . 3_555
H8B C12 3.2917 no . 4_665
H8B H3A 3.3243 no . 3_555
H8B H3B 2.6704 no . 3_555
H8B H4A 2.4589 no . 3_555
H8B H4B 3.2007 no . 3_555
H8B H12A 3.1232 no . 4_665
H8B H12B 3.5881 no . 4_665
H8B H12C 2.7004 no . 4_665
H9A O8 3.4055 no . 5_667
H9A C3 3.3853 no . 3_555
H9A H3A 2.6714 no . 3_555
H9A H3B 3.2481 no . 3_555
H9A H4A 3.5070 no . 3_555
H9A H4B 3.0003 no . 3_555
H9B O8 2.7293 no . 5_667
H9B H4A 3.5731 no . 3_555
H9B H4B 3.3368 no . 3_555
H9B H6A 2.8956 no . 2_655
H9B H7A 3.5313 no . 2_655
H9B H12B 3.4964 no . 4_665
H9B H12C 3.0392 no . 4_665
H10A O2 3.4125 no . 7_656
H10A O8 2.7849 no . 5_667
H10A C2 3.5424 no . 7_656
H10A C3 3.4120 no . 7_656
H10A C6 3.4823 no . 2_655
H10A C7 3.2358 no . 2_655
H10A H2B 2.8761 no . 7_656
H10A H3A 2.9218 no . 7_656
H10A H4B 3.4959 no . 7_656
H10A H6A 2.9571 no . 2_655
H10A H7A 3.3072 no . 2_655
H10A H7B 2.5851 no . 2_655
H10B O2 3.1463 no . 7_656
H10B C3 3.5563 no . 7_656
H10B C4 3.0658 no . 7_656
H10B C5 3.4276 no . 7_656
H10B H3A 3.0459 no . 7_656
H10B H4B 2.4558 no . 7_656
H10B H5A 2.9523 no . 7_656
H11A F1 3.1839 no . 7_656
H11A F2 2.8165 no . 7_656
H11A O2 3.1651 no . 7_656
H11A O7 2.8461 no . 7_656
H11A C5 3.5436 no . 7_656
H11A C13 3.3691 no . 7_656
H11A H2B 3.3715 no . 7_656
H11A H5A 2.6954 no . 7_656
H11A H7B 3.4424 no . 2_655
H11B F1 3.0737 no . 7_656
H11B F2 3.2179 no . 7_656
H11B F3 3.5983 no . 8_556
H11B O3 2.7390 no . 2_655
H11B C4 3.5223 no . 2_655
H11B C5 3.0995 no . 2_655
H11B C6 3.1969 no . 2_655
H11B H4A 2.9749 no . 2_655
H11B H5B 2.7319 no . 2_655
H11B H6A 2.8840 no . 2_655
H11B H7B 3.0417 no . 2_655
H12A F1 3.1598 no . 7_656
H12A O7 2.9173 no . 7_656
H12A H1B 2.9087 no . 5_666
H12A H2A 2.9170 no . 5_666
H12A H5A 3.4307 no . 7_656
H12A H8A 3.4935 no . 4_664
H12A H8B 3.1232 no . 4_664
H12B F3 3.1890 no . 8_556
H12B H1B 2.6568 no . 5_666
H12B H8B 3.5881 no . 4_664
H12B H9B 3.4964 no . 4_664
H12C F1 3.4100 no . 7_656
H12C F3 2.6895 no . 8_556
H12C C4 3.3924 no . 2_655
H12C C8 3.3885 no . 4_664
H12C H4A 2.6590 no . 2_655
H12C H4B 3.4443 no . 2_655
H12C H5B 3.3814 no . 2_655
H12C H8A 3.4701 no . 4_664
H12C H8B 2.7004 no . 4_664
H12C H9B 3.0392 no . 4_664

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_watalab_258_130806b
_database_code_depnum_ccdc_archive 'CCDC 1030105'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C13 H24 F3 K O9 S'
_chemical_formula_moiety         'C13 H24 F3 K O9 S'
_chemical_formula_weight         452.48
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.6188(6)
_cell_length_b                   16.5613(10)
_cell_length_c                   14.2025(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.439(4)
_cell_angle_gamma                90.0000
_cell_volume                     2018.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5076
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944.00
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  0.909

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            15495
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4629
_reflns_number_gt                3735
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2249
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4629
_refine_ls_number_parameters     244
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1059P)²+2.4051P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
K1 K 0.58618(9) 0.24894(4) 0.42118(5) 0.0428(3) Uani 1.0 4 d . . .
S1 S 0.92100(10) 0.12118(6) 0.74792(6) 0.0461(3) Uani 1.0 4 d . . .
F1 F 0.6609(4) 0.1588(3) 0.6481(3) 0.0935(11) Uani 1.0 4 d . . .
F2 F 0.8125(8) 0.2554(3) 0.6809(5) 0.172(3) Uani 1.0 4 d . . .
F3 F 0.8588(5) 0.1710(5) 0.5761(3) 0.175(3) Uani 1.0 4 d . . .
O1 O 0.8909(4) 0.3124(3) 0.4169(3) 0.0820(12) Uani 1.0 4 d . . .
O2 O 0.8073(4) 0.1655(3) 0.3230(2) 0.0760(11) Uani 1.0 4 d . . .
O3 O 0.5523(4) 0.08203(17) 0.3812(2) 0.0641(8) Uani 1.0 4 d . . .
O4 O 0.3226(4) 0.1627(2) 0.4691(2) 0.0623(8) Uani 1.0 4 d . . .
O5 O 0.4169(4) 0.3021(3) 0.57284(19) 0.0710(10) Uani 1.0 4 d . . .
O6 O 0.6606(5) 0.3950(2) 0.5084(3) 0.0845(12) Uani 1.0 4 d . . .
O7 O 0.9039(6) 0.0414(3) 0.7153(4) 0.131(2) Uani 1.0 4 d . . .
O8 O 0.5734(4) 0.3456(3) 0.2501(3) 0.0847(12) Uani 1.0 4 d . . .
O9 O 0.3472(5) 0.3610(3) 0.3313(3) 0.0857(12) Uani 1.0 4 d . . .
C1 C 0.8138(10) 0.4197(4) 0.5163(6) 0.120(3) Uani 1.0 4 d . . .
C2 C 0.8810(8) 0.4002(5) 0.4274(7) 0.118(3) Uani 1.0 4 d . . .
C3 C 0.9537(7) 0.2891(7) 0.3351(4) 0.128(4) Uani 1.0 4 d . . .
C4 C 0.9625(6) 0.1997(7) 0.3350(4) 0.120(4) Uani 1.0 4 d . . .
C5 C 0.8065(10) 0.0819(5) 0.3310(4) 0.106(3) Uani 1.0 4 d . . .
C6 C 0.6451(10) 0.0548(4) 0.3090(4) 0.099(3) Uani 1.0 4 d . . .
C7 C 0.3954(8) 0.0611(4) 0.3640(5) 0.0855(17) Uani 1.0 4 d . . .
C8 C 0.3226(6) 0.0765(3) 0.4500(5) 0.0811(17) Uani 1.0 4 d . . .
C9 C 0.2687(6) 0.1792(4) 0.5559(4) 0.0764(15) Uani 1.0 4 d . . .
C10 C 0.2607(6) 0.2665(5) 0.5655(4) 0.088(2) Uani 1.0 4 d . . .
C11 C 0.4182(9) 0.3852(4) 0.5747(4) 0.097(3) Uani 1.0 4 d . . .
C12 C 0.5782(11) 0.4153(3) 0.5902(4) 0.108(3) Uani 1.0 4 d . . .
C13 C 0.8078(6) 0.1786(4) 0.6585(4) 0.0687(13) Uani 1.0 4 d . . .
H1A H 0.8727 0.3917 0.5700 0.1437 Uiso 1.0 4 calc R . .
H1B H 0.8199 0.4786 0.5282 0.1437 Uiso 1.0 4 calc R . .
H2A H 0.8149 0.4233 0.3731 0.1421 Uiso 1.0 4 calc R . .
H2B H 0.9863 0.4243 0.4281 0.1421 Uiso 1.0 4 calc R . .
H3A H 1.0590 0.3126 0.3333 0.1535 Uiso 1.0 4 calc R . .
H3B H 0.8870 0.3082 0.2789 0.1535 Uiso 1.0 4 calc R . .
H4A H 1.0227 0.1814 0.2830 0.1441 Uiso 1.0 4 calc R . .
H4B H 1.0171 0.1807 0.3955 0.1441 Uiso 1.0 4 calc R . .
H5A H 0.8454 0.0655 0.3960 0.1278 Uiso 1.0 4 calc R . .
H5B H 0.8745 0.0575 0.2863 0.1278 Uiso 1.0 4 calc R . .
H6A H 0.6029 0.0768 0.2470 0.1184 Uiso 1.0 4 calc R . .
H6B H 0.6418 -0.0049 0.3052 0.1184 Uiso 1.0 4 calc R . .
H7A H 0.3852 0.0033 0.3466 0.1026 Uiso 1.0 4 calc R . .
H7B H 0.3449 0.0938 0.3114 0.1026 Uiso 1.0 4 calc R . .
H8A H 0.3802 0.0478 0.5036 0.0973 Uiso 1.0 4 calc R . .
H8B H 0.2141 0.0561 0.4431 0.0973 Uiso 1.0 4 calc R . .
H9A H 0.3404 0.1562 0.6076 0.0916 Uiso 1.0 4 calc R . .
H9B H 0.1642 0.1552 0.5591 0.0916 Uiso 1.0 4 calc R . .
H10A H 0.2088 0.2802 0.6227 0.1055 Uiso 1.0 4 calc R . .
H10B H 0.1978 0.2894 0.5099 0.1055 Uiso 1.0 4 calc R . .
H11A H 0.3575 0.4046 0.6261 0.1164 Uiso 1.0 4 calc R . .
H11B H 0.3683 0.4064 0.5141 0.1164 Uiso 1.0 4 calc R . .
H12A H 0.5775 0.4746 0.5992 0.1292 Uiso 1.0 4 calc R . .
H12B H 0.6315 0.3904 0.6479 0.1292 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 S1 3.4705(12) yes . 4_454
K1 O1 2.834(4) yes . .
K1 O2 2.827(4) yes . .
K1 O3 2.831(3) yes . .
K1 O4 2.821(4) yes . .
K1 O5 2.853(4) yes . .
K1 O6 2.765(4) yes . .
K1 O8 2.903(4) yes . .
K1 O9 2.970(4) yes . .
S1 O7 1.403(5) yes . .
S1 O8 1.421(4) yes . 4_555
S1 O9 1.427(4) yes . 4_555
S1 C13 1.799(5) yes . .
F1 C13 1.303(6) yes . .
F2 C13 1.310(7) yes . .
F3 C13 1.294(6) yes . .
O1 C2 1.466(9) yes . .
O1 C3 1.382(8) yes . .
O2 C4 1.448(8) yes . .
O2 C5 1.389(9) yes . .
O3 C6 1.432(8) yes . .
O3 C7 1.395(7) yes . .
O4 C8 1.454(6) yes . .
O4 C9 1.385(6) yes . .
O5 C10 1.465(7) yes . .
O5 C11 1.376(8) yes . .
O6 C1 1.377(9) yes . .
O6 C12 1.458(8) yes . .
C1 C2 1.475(13) yes . .
C3 C4 1.483(17) yes . .
C5 C6 1.467(12) yes . .
C7 C8 1.448(9) yes . .
C9 C10 1.454(11) yes . .
C11 C12 1.463(12) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C2 H2A 0.990 no . .
C2 H2B 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5A 0.990 no . .
C5 H5B 0.990 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C10 H10A 0.990 no . .
C10 H10B 0.990 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 K1 O1 94.22(8) yes 4_454 . .
S1 K1 O2 101.76(8) yes 4_454 . .
S1 K1 O3 115.81(7) yes 4_454 . .
S1 K1 O4 101.49(7) yes 4_454 . .
S1 K1 O5 98.00(7) yes 4_454 . .
S1 K1 O6 80.64(8) yes 4_454 . .
S1 K1 O8 23.69(7) yes 4_454 . .
S1 K1 O9 24.01(7) yes 4_454 . .
O1 K1 O2 60.09(11) yes . . .
O1 K1 O3 115.83(12) yes . . .
O1 K1 O4 164.13(10) yes . . .
O1 K1 O5 116.29(11) yes . . .
O1 K1 O6 60.61(12) yes . . .
O1 K1 O8 74.89(10) yes . . .
O1 K1 O9 111.42(12) yes . . .
O2 K1 O3 59.01(11) yes . . .
O2 K1 O4 117.88(11) yes . . .
O2 K1 O5 160.10(10) yes . . .
O2 K1 O6 120.67(12) yes . . .
O2 K1 O8 80.26(11) yes . . .
O2 K1 O9 124.47(10) yes . . .
O3 K1 O4 58.95(10) yes . . .
O3 K1 O5 113.73(11) yes . . .
O3 K1 O6 163.54(10) yes . . .
O3 K1 O8 112.06(11) yes . . .
O3 K1 O9 118.03(11) yes . . .
O4 K1 O5 59.52(10) yes . . .
O4 K1 O6 119.51(12) yes . . .
O4 K1 O8 120.90(9) yes . . .
O4 K1 O9 83.03(11) yes . . .
O5 K1 O6 60.35(12) yes . . .
O5 K1 O8 118.68(11) yes . . .
O5 K1 O9 75.42(10) yes . . .
O6 K1 O8 83.17(12) yes . . .
O6 K1 O9 76.57(12) yes . . .
O8 K1 O9 47.59(10) yes . . .
K1 S1 O7 147.2(3) yes 4_555 . .
K1 S1 O8 55.14(16) yes 4_555 . 4_555
K1 S1 O9 57.90(17) yes 4_555 . 4_555
K1 S1 C13 109.35(17) yes 4_555 . .
O7 S1 O8 116.1(3) yes . . 4_555
O7 S1 O9 115.3(3) yes . . 4_555
O7 S1 C13 103.4(3) yes . . .
O8 S1 O9 112.7(3) yes 4_555 . 4_555
O8 S1 C13 104.4(3) yes 4_555 . .
O9 S1 C13 102.8(3) yes 4_555 . .
K1 O1 C2 107.7(3) yes . . .
K1 O1 C3 110.6(4) yes . . .
C2 O1 C3 113.2(7) yes . . .
K1 O2 C4 114.1(4) yes . . .
K1 O2 C5 116.0(4) yes . . .
C4 O2 C5 113.1(6) yes . . .
K1 O3 C6 113.4(3) yes . . .
K1 O3 C7 111.0(3) yes . . .
C6 O3 C7 113.2(5) yes . . .
K1 O4 C8 116.0(3) yes . . .
K1 O4 C9 117.4(3) yes . . .
C8 O4 C9 111.5(5) yes . . .
K1 O5 C10 110.7(3) yes . . .
K1 O5 C11 108.7(4) yes . . .
C10 O5 C11 114.2(5) yes . . .
K1 O6 C1 118.5(4) yes . . .
K1 O6 C12 116.7(4) yes . . .
C1 O6 C12 113.7(6) yes . . .
K1 O8 S1 101.17(18) yes . . 4_454
K1 O9 S1 98.08(19) yes . . 4_454
O6 C1 C2 108.4(6) yes . . .
O1 C2 C1 109.6(6) yes . . .
O1 C3 C4 107.7(7) yes . . .
O2 C4 C3 110.1(6) yes . . .
O2 C5 C6 107.4(6) yes . . .
O3 C6 C5 109.5(5) yes . . .
O3 C7 C8 107.4(5) yes . . .
O4 C8 C7 109.8(5) yes . . .
O4 C9 C10 107.6(5) yes . . .
O5 C10 C9 110.9(5) yes . . .
O5 C11 C12 110.4(6) yes . . .
O6 C12 C11 109.0(5) yes . . .
S1 C13 F1 113.8(4) yes . . .
S1 C13 F2 109.9(4) yes . . .
S1 C13 F3 112.2(5) yes . . .
F1 C13 F2 106.2(5) yes . . .
F1 C13 F3 106.4(4) yes . . .
F2 C13 F3 108.0(6) yes . . .
O6 C1 H1A 110.007 no . . .
O6 C1 H1B 110.007 no . . .
C2 C1 H1A 110.008 no . . .
C2 C1 H1B 110.007 no . . .
H1A C1 H1B 108.381 no . . .
O1 C2 H2A 109.751 no . . .
O1 C2 H2B 109.754 no . . .
C1 C2 H2A 109.751 no . . .
C1 C2 H2B 109.742 no . . .
H2A C2 H2B 108.225 no . . .
O1 C3 H3A 110.166 no . . .
O1 C3 H3B 110.166 no . . .
C4 C3 H3A 110.171 no . . .
C4 C3 H3B 110.175 no . . .
H3A C3 H3B 108.477 no . . .
O2 C4 H4A 109.636 no . . .
O2 C4 H4B 109.637 no . . .
C3 C4 H4A 109.639 no . . .
C3 C4 H4B 109.630 no . . .
H4A C4 H4B 108.153 no . . .
O2 C5 H5A 110.233 no . . .
O2 C5 H5B 110.224 no . . .
C6 C5 H5A 110.229 no . . .
C6 C5 H5B 110.223 no . . .
H5A C5 H5B 108.504 no . . .
O3 C6 H6A 109.768 no . . .
O3 C6 H6B 109.778 no . . .
C5 C6 H6A 109.772 no . . .
C5 C6 H6B 109.778 no . . .
H6A C6 H6B 108.240 no . . .
O3 C7 H7A 110.229 no . . .
O3 C7 H7B 110.225 no . . .
C8 C7 H7A 110.227 no . . .
C8 C7 H7B 110.228 no . . .
H7A C7 H7B 108.517 no . . .
O4 C8 H8A 109.712 no . . .
O4 C8 H8B 109.709 no . . .
C7 C8 H8A 109.720 no . . .
C7 C8 H8B 109.723 no . . .
H8A C8 H8B 108.198 no . . .
O4 C9 H9A 110.190 no . . .
O4 C9 H9B 110.196 no . . .
C10 C9 H9A 110.182 no . . .
C10 C9 H9B 110.188 no . . .
H9A C9 H9B 108.485 no . . .
O5 C10 H10A 109.471 no . . .
O5 C10 H10B 109.470 no . . .
C9 C10 H10A 109.472 no . . .
C9 C10 H10B 109.466 no . . .
H10A C10 H10B 108.055 no . . .
O5 C11 H11A 109.566 no . . .
O5 C11 H11B 109.564 no . . .
C12 C11 H11A 109.571 no . . .
C12 C11 H11B 109.570 no . . .
H11A C11 H11B 108.114 no . . .
O6 C12 H12A 109.891 no . . .
O6 C12 H12B 109.881 no . . .
C11 C12 H12A 109.884 no . . .
C11 C12 H12B 109.879 no . . .
H12A C12 H12B 108.299 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 K1 O1 C2 51.69(16) no 4_454 . . .
S1 K1 O1 C3 -72.4(2) no 4_454 . . .
O1 K1 S1 O7 -49.65(13) no . . 4_454 4_454
O1 K1 S1 O8 35.05(9) no . . 4_454 .
O1 K1 S1 O9 -137.23(9) no . . 4_454 .
O1 K1 S1 C13 129.46(9) no . . 4_454 4_454
S1 K1 O2 C4 94.50(18) no 4_454 . . .
S1 K1 O2 C5 -131.35(16) no 4_454 . . .
O2 K1 S1 O7 -109.96(12) no . . 4_454 4_454
O2 K1 S1 O8 -25.26(9) no . . 4_454 .
O2 K1 S1 O9 162.46(9) no . . 4_454 .
O2 K1 S1 C13 69.15(9) no . . 4_454 4_454
S1 K1 O3 C6 71.20(18) no 4_454 . . .
S1 K1 O3 C7 -57.53(18) no 4_454 . . .
O3 K1 S1 O7 -171.04(12) no . . 4_454 4_454
O3 K1 S1 O8 -86.35(9) no . . 4_454 .
O3 K1 S1 O9 101.37(9) no . . 4_454 .
O3 K1 S1 C13 8.06(10) no . . 4_454 4_454
S1 K1 O4 C8 116.75(15) no 4_454 . . .
S1 K1 O4 C9 -107.88(18) no 4_454 . . .
O4 K1 S1 O7 128.06(12) no . . 4_454 4_454
O4 K1 S1 O8 -147.25(8) no . . 4_454 .
O4 K1 S1 O9 40.47(8) no . . 4_454 .
O4 K1 S1 C13 -52.84(8) no . . 4_454 4_454
S1 K1 O5 C10 79.88(18) no 4_454 . . .
S1 K1 O5 C11 -46.28(17) no 4_454 . . .
O5 K1 S1 O7 67.66(12) no . . 4_454 4_454
O5 K1 S1 O8 152.36(9) no . . 4_454 .
O5 K1 S1 O9 -19.92(8) no . . 4_454 .
O5 K1 S1 C13 -113.23(8) no . . 4_454 4_454
S1 K1 O6 C1 -108.6(3) no 4_454 . . .
S1 K1 O6 C12 109.7(2) no 4_454 . . .
O6 K1 S1 O7 9.63(13) no . . 4_454 4_454
O6 K1 S1 O8 94.33(10) no . . 4_454 .
O6 K1 S1 O9 -77.95(10) no . . 4_454 .
O6 K1 S1 C13 -171.26(10) no . . 4_454 4_454
S1 K1 O8 S1 0.00(4) no 4_454 . . 4_454
O8 K1 S1 O7 -84.7(3) no . . 4_454 4_454
O8 K1 S1 O8 0.0(2) no . . 4_454 .
O8 K1 S1 O9 -172.3(3) no . . 4_454 .
O8 K1 S1 C13 94.4(3) no . . 4_454 4_454
S1 K1 O9 S1 0.00(4) no 4_454 . . 4_454
O9 K1 S1 O7 87.6(3) no . . 4_454 4_454
O9 K1 S1 O8 172.3(2) no . . 4_454 .
O9 K1 S1 O9 0.0(2) no . . 4_454 .
O9 K1 S1 C13 -93.3(2) no . . 4_454 4_454
O1 K1 O2 C4 6.40(17) no . . . .
O1 K1 O2 C5 140.5(2) no . . . .
O2 K1 O1 C2 152.8(2) no . . . .
O2 K1 O1 C3 28.70(19) no . . . .
O1 K1 O3 C6 -37.8(2) no . . . .
O1 K1 O3 C7 -166.48(15) no . . . .
O3 K1 O1 C2 173.06(14) no . . . .
O3 K1 O1 C3 48.9(3) no . . . .
O1 K1 O5 C10 178.64(17) no . . . .
O1 K1 O5 C11 52.5(2) no . . . .
O5 K1 O1 C2 -49.39(19) no . . . .
O5 K1 O1 C3 -173.52(19) no . . . .
O1 K1 O6 C1 -8.37(19) no . . . .
O1 K1 O6 C12 -150.0(3) no . . . .
O6 K1 O1 C2 -25.10(15) no . . . .
O6 K1 O1 C3 -149.2(3) no . . . .
O1 K1 O8 S1 -143.6(3) no . . . 4_454
O8 K1 O1 C2 65.51(17) no . . . .
O8 K1 O1 C3 -58.6(2) no . . . .
O1 K1 O9 S1 46.7(3) no . . . 4_454
O9 K1 O1 C2 34.42(19) no . . . .
O9 K1 O1 C3 -89.7(3) no . . . .
O2 K1 O3 C6 -17.29(15) no . . . .
O2 K1 O3 C7 -146.0(2) no . . . .
O3 K1 O2 C4 -152.3(3) no . . . .
O3 K1 O2 C5 -18.17(15) no . . . .
O2 K1 O4 C8 6.7(2) no . . . .
O2 K1 O4 C9 142.07(18) no . . . .
O4 K1 O2 C4 -155.60(17) no . . . .
O4 K1 O2 C5 -21.5(2) no . . . .
O2 K1 O6 C1 -10.5(3) no . . . .
O2 K1 O6 C12 -152.12(19) no . . . .
O6 K1 O2 C4 8.5(3) no . . . .
O6 K1 O2 C5 142.64(17) no . . . .
O2 K1 O8 S1 154.9(3) no . . . 4_454
O8 K1 O2 C4 84.5(2) no . . . .
O8 K1 O2 C5 -141.37(19) no . . . .
O2 K1 O9 S1 -21.0(3) no . . . 4_454
O9 K1 O2 C4 103.06(19) no . . . .
O9 K1 O2 C5 -122.80(18) no . . . .
O3 K1 O4 C8 3.41(14) no . . . .
O3 K1 O4 C9 138.8(3) no . . . .
O4 K1 O3 C6 159.3(2) no . . . .
O4 K1 O3 C7 30.59(15) no . . . .
O3 K1 O5 C10 -42.9(2) no . . . .
O3 K1 O5 C11 -169.10(15) no . . . .
O5 K1 O3 C6 -176.37(15) no . . . .
O5 K1 O3 C7 54.90(19) no . . . .
O3 K1 O8 S1 104.2(2) no . . . 4_454
O8 K1 O3 C6 45.6(2) no . . . .
O8 K1 O3 C7 -83.16(18) no . . . .
O3 K1 O9 S1 -91.0(2) no . . . 4_454
O9 K1 O3 C6 98.07(19) no . . . .
O9 K1 O3 C7 -30.7(2) no . . . .
O4 K1 O5 C10 -18.78(16) no . . . .
O4 K1 O5 C11 -145.0(2) no . . . .
O5 K1 O4 C8 -150.7(2) no . . . .
O5 K1 O4 C9 -15.29(17) no . . . .
O4 K1 O6 C1 153.38(19) no . . . .
O4 K1 O6 C12 11.7(3) no . . . .
O6 K1 O4 C8 -157.59(15) no . . . .
O6 K1 O4 C9 -22.2(3) no . . . .
O4 K1 O8 S1 38.2(3) no . . . 4_454
O8 K1 O4 C8 102.07(18) no . . . .
O8 K1 O4 C9 -122.56(19) no . . . .
O4 K1 O9 S1 -140.1(2) no . . . 4_454
O9 K1 O4 C8 132.18(17) no . . . .
O9 K1 O4 C9 -92.4(2) no . . . .
O5 K1 O6 C1 146.5(3) no . . . .
O5 K1 O6 C12 4.86(18) no . . . .
O6 K1 O5 C10 154.3(3) no . . . .
O6 K1 O5 C11 28.12(16) no . . . .
O5 K1 O8 S1 -31.6(3) no . . . 4_454
O8 K1 O5 C10 92.1(2) no . . . .
O8 K1 O5 C11 -34.0(2) no . . . .
O5 K1 O9 S1 159.6(3) no . . . 4_454
O9 K1 O5 C10 71.65(19) no . . . .
O9 K1 O5 C11 -54.52(17) no . . . .
O6 K1 O8 S1 -82.3(2) no . . . 4_454
O8 K1 O6 C1 -84.8(3) no . . . .
O8 K1 O6 C12 133.5(3) no . . . .
O6 K1 O9 S1 97.2(2) no . . . 4_454
O9 K1 O6 C1 -132.8(3) no . . . .
O9 K1 O6 C12 85.5(3) no . . . .
O8 K1 O9 S1 4.19(16) no . . . 4_454
O9 K1 O8 S1 -4.24(16) no . . . 4_454
K1 S1 O8 K1 0.000(14) no 4_555 . 4_555 4_555
K1 S1 O9 K1 0.000(14) no 4_555 . 4_555 4_555
K1 S1 C13 F1 -120.0(3) no 4_555 . . .
K1 S1 C13 F2 -1.1(4) no 4_555 . . .
K1 S1 C13 F3 119.1(3) no 4_555 . . .
O7 S1 O8 K1 -143.1(3) no . . 4_555 4_555
O7 S1 O9 K1 143.3(3) no . . 4_555 4_555
O7 S1 C13 F1 60.5(4) no . . . .
O7 S1 C13 F2 179.4(4) no . . . .
O7 S1 C13 F3 -60.4(5) no . . . .
O8 S1 O9 K1 6.9(3) no 4_555 . 4_555 4_555
O9 S1 O8 K1 -7.1(3) no 4_555 . 4_555 4_555
O8 S1 C13 F1 -177.6(4) no 4_555 . . .
O8 S1 C13 F2 -58.8(4) no 4_555 . . .
O8 S1 C13 F3 61.5(4) no 4_555 . . .
C13 S1 O8 K1 103.8(2) no . . 4_555 4_555
O9 S1 C13 F1 -59.8(4) no 4_555 . . .
O9 S1 C13 F2 59.0(4) no 4_555 . . .
O9 S1 C13 F3 179.3(4) no 4_555 . . .
C13 S1 O9 K1 -105.0(2) no . . 4_555 4_555
K1 O1 C2 C1 57.7(5) no . . . .
K1 O1 C3 C4 -61.2(4) no . . . .
C2 O1 C3 C4 177.9(4) no . . . .
C3 O1 C2 C1 -179.7(4) no . . . .
K1 O2 C4 C3 -38.9(5) no . . . .
K1 O2 C5 C6 50.4(5) no . . . .
C4 O2 C5 C6 -175.0(4) no . . . .
C5 O2 C4 C3 -174.4(4) no . . . .
K1 O3 C6 C5 50.4(4) no . . . .
K1 O3 C7 C8 -63.1(4) no . . . .
C6 O3 C7 C8 168.1(4) no . . . .
C7 O3 C6 C5 178.0(4) no . . . .
K1 O4 C8 C7 -35.8(5) no . . . .
K1 O4 C9 C10 47.3(4) no . . . .
C8 O4 C9 C10 -175.4(3) no . . . .
C9 O4 C8 C7 -173.7(4) no . . . .
K1 O5 C10 C9 52.2(4) no . . . .
K1 O5 C11 C12 -60.6(4) no . . . .
C10 O5 C11 C12 175.2(4) no . . . .
C11 O5 C10 C9 175.2(4) no . . . .
K1 O6 C1 C2 40.7(6) no . . . .
K1 O6 C12 C11 -35.7(5) no . . . .
C1 O6 C12 C11 -179.1(4) no . . . .
C12 O6 C1 C2 -176.6(4) no . . . .
O6 C1 C2 O1 -67.3(6) no . . . .
O1 C3 C4 O2 68.6(5) no . . . .
O2 C5 C6 O3 -67.3(5) no . . . .
O3 C7 C8 O4 66.3(5) no . . . .
O4 C9 C10 O5 -67.0(5) no . . . .
O5 C11 C12 O6 66.3(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
K1 F1 3.555(4) no . .
K1 F3 3.324(5) no . .
F1 O5 3.282(5) no . .
F1 O7 2.949(6) no . .
F1 O9 2.943(5) no . 4_555
F1 C9 3.524(6) no . .
F2 O6 3.529(7) no . .
F2 O8 2.899(7) no . 4_555
F2 O9 2.872(7) no . 4_555
F2 C1 3.588(9) no . .
F2 C12 3.501(9) no . .
F3 O1 3.286(8) no . .
F3 O2 3.582(5) no . .
F3 O7 2.918(8) no . .
F3 O8 2.955(5) no . 4_555
O8 C2 3.595(8) no . .
O8 C3 3.511(8) no . .
O9 C11 3.477(6) no . .
C6 C8 3.595(10) no . .
F1 C3 3.448(8) no . 4_455
F3 C9 3.574(7) no . 1_655
O4 C4 3.537(6) no . 1_455
O7 C5 3.338(10) no . 3_756
O7 C7 3.203(8) no . 3_656
O7 C8 3.502(8) no . 3_656
O7 C12 3.454(8) no . 2_646
O8 C9 3.390(6) no . 4_554
C3 F1 3.448(8) no . 4_554
C4 O4 3.537(6) no . 1_655
C5 O7 3.338(10) no . 3_756
C7 O7 3.203(8) no . 3_656
C8 O7 3.502(8) no . 3_656
C9 F3 3.574(7) no . 1_455
C9 O8 3.390(6) no . 4_455
C12 O7 3.454(8) no . 2_656
K1 H2A 3.5976 no . .
K1 H3B 3.5726 no . .
K1 H7B 3.5697 no . .
K1 H11B 3.5401 no . .
F1 H8A 3.5370 no . .
F1 H9A 2.7685 no . .
F2 H1A 2.8294 no . .
F2 H7B 3.1064 no . 4_555
F2 H12B 2.7413 no . .
F3 H4B 3.0224 no . .
F3 H5A 3.0911 no . .
O1 H1A 2.5582 no . .
O1 H1B 3.2611 no . .
O1 H4A 3.1659 no . .
O1 H4B 2.4682 no . .
O2 H3A 3.2560 no . .
O2 H3B 2.5563 no . .
O2 H6A 2.4627 no . .
O2 H6B 3.1602 no . .
O3 H5A 2.5298 no . .
O3 H5B 3.2251 no . .
O3 H8A 2.4561 no . .
O3 H8B 3.1529 no . .
O4 H7A 3.2355 no . .
O4 H7B 2.5382 no . .
O4 H10A 3.1473 no . .
O4 H10B 2.4519 no . .
O5 H9A 2.5649 no . .
O5 H9B 3.2599 no . .
O5 H12A 3.1802 no . .
O5 H12B 2.5144 no . .
O6 H2A 2.4818 no . .
O6 H2B 3.1660 no . .
O6 H11A 3.2362 no . .
O6 H11B 2.5350 no . .
O8 H2A 2.8900 no . .
O8 H3B 2.7660 no . .
O9 H10B 3.1819 no . .
O9 H11B 2.6921 no . .
C1 H12A 2.6098 no . .
C1 H12B 2.5978 no . .
C2 H3A 2.5755 no . .
C2 H3B 2.6064 no . .
C3 H2A 2.6047 no . .
C3 H2B 2.6008 no . .
C4 H5A 2.6217 no . .
C4 H5B 2.5492 no . .
C5 H4A 2.6264 no . .
C5 H4B 2.5493 no . .
C6 H7A 2.5009 no . .
C6 H7B 2.6697 no . .
C7 H6A 2.5672 no . .
C7 H6B 2.5955 no . .
C8 H9A 2.5903 no . .
C8 H9B 2.5225 no . .
C9 H8A 2.5204 no . .
C9 H8B 2.6084 no . .
C10 H11A 2.5554 no . .
C10 H11B 2.6245 no . .
C11 H10A 2.6415 no . .
C11 H10B 2.5773 no . .
C12 H1A 2.6113 no . .
C12 H1B 2.5622 no . .
H1A H2A 2.8409 no . .
H1A H2B 2.3843 no . .
H1A H6A 3.0950 no . 4_555
H1A H7B 3.4677 no . 4_555
H1A H12A 2.9545 no . .
H1A H12B 2.4456 no . .
H1B H2A 2.3814 no . .
H1B H2B 2.2971 no . .
H1B H12A 2.4054 no . .
H1B H12B 2.8602 no . .
H2A H3A 2.8867 no . .
H2A H3B 2.4430 no . .
H2B H3A 2.4051 no . .
H2B H3B 2.9277 no . .
H3A H4A 2.2986 no . .
H3A H4B 2.3950 no . .
H3B H4A 2.4014 no . .
H3B H4B 2.8463 no . .
H4A H5A 3.0108 no . .
H4A H5B 2.4202 no . .
H4B H5A 2.4156 no . .
H4B H5B 2.7784 no . .
H5A H6A 2.8367 no . .
H5A H6B 2.3814 no . .
H5B H6A 2.3761 no . .
H5B H6B 2.2939 no . .
H6A H7A 2.7394 no . .
H6A H7B 2.4987 no . .
H6B H7A 2.3454 no . .
H6B H7B 3.0443 no . .
H7A H8A 2.3525 no . .
H7A H8B 2.2809 no . .
H7B H8A 2.8230 no . .
H7B H8B 2.3586 no . .
H7B H12B 2.8344 no . 4_454
H8A H9A 2.3710 no . .
H8A H9B 2.7440 no . .
H8B H9A 2.9847 no . .
H8B H9B 2.3929 no . .
H9A H10A 2.3648 no . .
H9A H10B 2.8242 no . .
H9B H10A 2.2766 no . .
H9B H10B 2.3565 no . .
H10A H11A 2.4245 no . .
H10A H11B 3.0066 no . .
H10B H11A 2.7976 no . .
H10B H11B 2.4293 no . .
H11A H12A 2.2851 no . .
H11A H12B 2.3644 no . .
H11B H12A 2.3609 no . .
H11B H12B 2.8302 no . .
S1 H5B 3.5020 no . 3_756
S1 H7A 3.5140 no . 3_656
S1 H12A 3.2566 no . 2_646
F1 H3A 2.8900 no . 4_455
F1 H3B 3.1862 no . 4_455
F1 H4A 3.5381 no . 4_455
F1 H7A 2.7170 no . 3_656
F2 H3A 3.4092 no . 4_455
F2 H4A 3.1811 no . 4_455
F3 H9B 2.6788 no . 1_655
F3 H10A 3.5256 no . 1_655
O1 H10B 2.8679 no . 1_655
O2 H10A 3.0277 no . 4_554
O2 H11A 3.0954 no . 4_554
O3 H8A 2.7306 no . 3_656
O4 H4A 3.5316 no . 1_455
O4 H4B 2.7560 no . 1_455
O5 H3B 3.4804 no . 4_455
O5 H4A 3.0488 no . 4_455
O6 H11B 3.3119 no . 3_666
O6 H12A 3.2579 no . 3_666
O7 H5A 3.3087 no . 3_756
O7 H5B 2.5180 no . 3_756
O7 H7A 2.6677 no . 3_656
O7 H7B 3.0989 no . 3_656
O7 H8B 2.8760 no . 3_656
O7 H12A 2.8483 no . 2_646
O7 H12B 3.1989 no . 2_646
O8 H5B 3.5818 no . 2_655
O8 H9A 3.2063 no . 4_554
O8 H9B 2.8937 no . 4_554
O8 H10A 3.0627 no . 4_554
O9 H3A 2.6137 no . 1_455
O9 H12A 2.9476 no . 3_666
C1 H2B 3.1636 no . 3_766
C1 H11B 3.2887 no . 3_666
C2 H1B 3.2800 no . 3_766
C2 H10B 3.4043 no . 1_655
C3 H9A 3.4082 no . 4_554
C3 H10B 3.0986 no . 1_655
C4 H8B 3.4761 no . 1_655
C4 H9B 3.5564 no . 1_655
C4 H10A 3.5691 no . 4_554
C4 H10B 3.3963 no . 1_655
C4 H11A 3.4779 no . 4_554
C4 H12B 3.4856 no . 4_554
C5 H11A 2.9925 no . 4_554
C6 H2A 3.4238 no . 2_645
C6 H8A 3.1827 no . 3_656
C6 H11A 3.3842 no . 4_554
C7 H8A 3.1363 no . 3_656
C8 H4B 3.1823 no . 1_455
C8 H8A 3.3034 no . 3_656
C9 H3B 3.2407 no . 4_455
C9 H4B 2.9930 no . 1_455
C9 H6B 3.5411 no . 3_656
C10 H3B 3.3581 no . 4_455
C10 H4B 3.3611 no . 1_455
C11 H1B 3.2960 no . 3_666
C11 H4A 3.2045 no . 4_455
C11 H5B 3.2065 no . 4_455
C11 H12A 3.3930 no . 3_666
C12 H4A 3.2460 no . 4_455
C12 H5B 3.4592 no . 4_455
C12 H11B 3.3552 no . 3_666
C12 H12A 3.4170 no . 3_666
C13 H3A 3.4345 no . 4_455
C13 H7A 3.4400 no . 3_656
C13 H9B 3.5210 no . 1_655
H1A H2B 3.2794 no . 3_766
H1A H10A 3.4573 no . 1_655
H1A H10B 3.4497 no . 1_655
H1B C2 3.2800 no . 3_766
H1B C11 3.2960 no . 3_666
H1B H1B 3.3542 no . 3_766
H1B H2B 2.3591 no . 3_766
H1B H11A 3.2008 no . 3_666
H1B H11B 2.5368 no . 3_666
H2A C6 3.4238 no . 2_655
H2A H5B 3.4688 no . 2_655
H2A H6A 3.1791 no . 2_655
H2A H6B 2.8546 no . 2_655
H2A H11A 3.2155 no . 3_666
H2B C1 3.1636 no . 3_766
H2B H1A 3.2794 no . 3_766
H2B H1B 2.3591 no . 3_766
H2B H2B 3.2301 no . 3_766
H2B H6A 3.5764 no . 2_655
H2B H6B 3.5885 no . 2_655
H2B H10B 3.0428 no . 1_655
H2B H11B 3.4143 no . 1_655
H3A F1 2.8900 no . 4_554
H3A F2 3.4092 no . 4_554
H3A O9 2.6137 no . 1_655
H3A C13 3.4345 no . 4_554
H3A H9A 3.5985 no . 4_554
H3A H10B 2.7020 no . 1_655
H3B F1 3.1862 no . 4_554
H3B O5 3.4804 no . 4_554
H3B C9 3.2407 no . 4_554
H3B C10 3.3581 no . 4_554
H3B H6B 3.3190 no . 2_655
H3B H9A 2.4987 no . 4_554
H3B H9B 3.5584 no . 4_554
H3B H10A 2.9630 no . 4_554
H4A F1 3.5381 no . 4_554
H4A F2 3.1811 no . 4_554
H4A O4 3.5316 no . 1_655
H4A O5 3.0488 no . 4_554
H4A C11 3.2045 no . 4_554
H4A C12 3.2460 no . 4_554
H4A H7B 3.1255 no . 1_655
H4A H8B 3.3901 no . 1_655
H4A H10A 3.4263 no . 4_554
H4A H11A 2.9014 no . 4_554
H4A H12B 2.5138 no . 4_554
H4B O4 2.7560 no . 1_655
H4B C8 3.1823 no . 1_655
H4B C9 2.9930 no . 1_655
H4B C10 3.3611 no . 1_655
H4B H7B 3.4820 no . 1_655
H4B H8B 2.7177 no . 1_655
H4B H9B 2.5753 no . 1_655
H4B H10B 2.7975 no . 1_655
H5A O7 3.3087 no . 3_756
H5A H8A 3.1397 no . 3_656
H5A H8B 3.1887 no . 1_655
H5A H8B 3.1239 no . 3_656
H5B S1 3.5020 no . 3_756
H5B O7 2.5180 no . 3_756
H5B O8 3.5818 no . 2_645
H5B C11 3.2065 no . 4_554
H5B C12 3.4592 no . 4_554
H5B H2A 3.4688 no . 2_645
H5B H8B 3.5066 no . 1_655
H5B H11A 2.3513 no . 4_554
H5B H12A 3.3597 no . 4_554
H5B H12B 3.2161 no . 4_554
H6A H2A 3.1791 no . 2_645
H6A H2B 3.5764 no . 2_645
H6A H10A 3.1408 no . 4_554
H6A H11A 2.9281 no . 4_554
H6B C9 3.5411 no . 3_656
H6B H2A 2.8546 no . 2_645
H6B H2B 3.5885 no . 2_645
H6B H3B 3.3190 no . 2_645
H6B H8A 2.8310 no . 3_656
H6B H9A 2.7940 no . 3_656
H6B H9B 3.4775 no . 3_656
H7A S1 3.5140 no . 3_656
H7A F1 2.7170 no . 3_656
H7A O7 2.6677 no . 3_656
H7A C13 3.4400 no . 3_656
H7A H8A 2.9183 no . 3_656
H7A H9A 3.5647 no . 3_656
H7B O7 3.0989 no . 3_656
H7B H4A 3.1255 no . 1_455
H7B H4B 3.4820 no . 1_455
H8A O3 2.7306 no . 3_656
H8A C6 3.1827 no . 3_656
H8A C7 3.1363 no . 3_656
H8A C8 3.3034 no . 3_656
H8A H5A 3.1397 no . 3_656
H8A H6B 2.8310 no . 3_656
H8A H7A 2.9183 no . 3_656
H8A H8A 2.6112 no . 3_656
H8B O7 2.8760 no . 3_656
H8B C4 3.4761 no . 1_455
H8B H4A 3.3901 no . 1_455
H8B H4B 2.7177 no . 1_455
H8B H5A 3.1887 no . 1_455
H8B H5A 3.1239 no . 3_656
H8B H5B 3.5066 no . 1_455
H9A O8 3.2063 no . 4_455
H9A C3 3.4082 no . 4_455
H9A H3A 3.5985 no . 4_455
H9A H3B 2.4987 no . 4_455
H9A H6B 2.7940 no . 3_656
H9A H7A 3.5647 no . 3_656
H9B F3 2.6788 no . 1_455
H9B O8 2.8937 no . 4_455
H9B C4 3.5564 no . 1_455
H9B C13 3.5210 no . 1_455
H9B H3B 3.5584 no . 4_455
H9B H4B 2.5753 no . 1_455
H9B H6B 3.4775 no . 3_656
H10A F3 3.5256 no . 1_455
H10A O2 3.0277 no . 4_455
H10A O8 3.0627 no . 4_455
H10A C4 3.5691 no . 4_455
H10A H1A 3.4573 no . 1_455
H10A H3B 2.9630 no . 4_455
H10A H4A 3.4263 no . 4_455
H10A H6A 3.1408 no . 4_455
H10B O1 2.8679 no . 1_455
H10B C2 3.4043 no . 1_455
H10B C3 3.0986 no . 1_455
H10B C4 3.3963 no . 1_455
H10B H1A 3.4497 no . 1_455
H10B H2B 3.0428 no . 1_455
H10B H3A 2.7020 no . 1_455
H10B H4B 2.7975 no . 1_455
H11A O2 3.0954 no . 4_455
H11A C4 3.4779 no . 4_455
H11A C5 2.9925 no . 4_455
H11A C6 3.3842 no . 4_455
H11A H1B 3.2008 no . 3_666
H11A H2A 3.2155 no . 3_666
H11A H4A 2.9014 no . 4_455
H11A H5B 2.3513 no . 4_455
H11A H6A 2.9281 no . 4_455
H11B O6 3.3119 no . 3_666
H11B C1 3.2887 no . 3_666
H11B C12 3.3552 no . 3_666
H11B H1B 2.5368 no . 3_666
H11B H2B 3.4143 no . 1_455
H11B H12A 2.6141 no . 3_666
H12A S1 3.2566 no . 2_656
H12A O6 3.2579 no . 3_666
H12A O7 2.8483 no . 2_656
H12A O9 2.9476 no . 3_666
H12A C11 3.3930 no . 3_666
H12A C12 3.4170 no . 3_666
H12A H5B 3.3597 no . 4_455
H12A H11B 2.6141 no . 3_666
H12A H12A 3.1169 no . 3_666
H12B O7 3.1989 no . 2_656
H12B C4 3.4856 no . 4_455
H12B H4A 2.5138 no . 4_455
H12B H5B 3.2161 no . 4_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_watalab_262_130807d
_database_code_depnum_ccdc_archive 'CCDC 1030106'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C12 H24 F6 K O6 P'
_chemical_formula_moiety         'C12 H24 F6 K O6 P'
_chemical_formula_weight         448.38
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n 2'
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_Int_Tables_number      34
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 1/2+X,1/2-Y,1/2+Z
4 -X,-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.840(3)
_cell_length_b                   10.813(5)
_cell_length_c                   11.426(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     968.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2015
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.35
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464.00
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.966

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            7086
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2192
_reflns_number_gt                1548
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1643
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2192
_refine_ls_number_parameters     119
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0916P)²+0.0361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1031 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.27(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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
K1 K 0.5000 0.5000 0.1982(2) 0.0411(3) Uani 1.0 2 d . . .
P1 P 0.0000 0.5000 0.1987(3) 0.0350(3) Uani 1.0 2 d . . .
F1 F 0.1479(6) 0.4895(5) 0.1064(5) 0.1028(18) Uani 1.0 4 d . . .
F2 F 0.1300(8) 0.4910(3) 0.3022(3) 0.0865(16) Uani 1.0 4 d . . .
F3 F 0.0143(3) 0.6458(2) 0.1977(7) 0.0832(9) Uani 1.0 4 d . . .
O1 O 0.4951(6) 0.3703(5) 0.4113(4) 0.0466(11) Uani 1.0 4 d . . .
O2 O 0.4137(3) 0.24963(16) 0.1976(5) 0.0461(6) Uani 1.0 4 d . . .
O3 O 0.4948(6) 0.3682(5) -0.0152(4) 0.0469(12) Uani 1.0 4 d . . .
C1 C 0.4516(10) 0.4435(9) 0.5075(5) 0.0624(17) Uani 1.0 4 d . . .
C2 C 0.4003(10) 0.2610(6) 0.4027(6) 0.064(2) Uani 1.0 4 d . . .
C3 C 0.4603(9) 0.1857(7) 0.2994(7) 0.0557(17) Uani 1.0 4 d . . .
C4 C 0.4521(10) 0.1862(7) 0.0911(8) 0.0617(18) Uani 1.0 4 d . . .
C5 C 0.3956(10) 0.2556(6) -0.0102(5) 0.0542(17) Uani 1.0 4 d . . .
C6 C 0.4425(12) 0.4412(8) -0.1122(6) 0.0677(18) Uani 1.0 4 d . . .
H1A H 0.4743 0.3972 0.5807 0.0749 Uiso 1.0 4 calc R . .
H1B H 0.3283 0.4630 0.5048 0.0749 Uiso 1.0 4 calc R . .
H2A H 0.2780 0.2813 0.3932 0.0766 Uiso 1.0 4 calc R . .
H2B H 0.4136 0.2122 0.4754 0.0766 Uiso 1.0 4 calc R . .
H3A H 0.5857 0.1750 0.3024 0.0669 Uiso 1.0 4 calc R . .
H3B H 0.4065 0.1029 0.3005 0.0669 Uiso 1.0 4 calc R . .
H4A H 0.3957 0.1043 0.0915 0.0741 Uiso 1.0 4 calc R . .
H4B H 0.5768 0.1727 0.0859 0.0741 Uiso 1.0 4 calc R . .
H5A H 0.4129 0.2065 -0.0823 0.0650 Uiso 1.0 4 calc R . .
H5B H 0.2727 0.2754 -0.0032 0.0650 Uiso 1.0 4 calc R . .
H6A H 0.3210 0.4646 -0.1043 0.0812 Uiso 1.0 4 calc R . .
H6B H 0.4572 0.3946 -0.1860 0.0812 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 F1 2.955(5) yes . .
K1 F1 2.955(5) yes . 4_665
K1 O1 2.811(6) yes . .
K1 O1 2.811(6) yes . 4_665
K1 O2 2.791(2) yes . .
K1 O2 2.791(2) yes . 4_665
K1 O3 2.825(5) yes . .
K1 O3 2.825(5) yes . 4_665
P1 F1 1.571(6) yes . .
P1 F1 1.571(6) yes . 4_565
P1 F2 1.564(6) yes . .
P1 F2 1.564(6) yes . 4_565
P1 F3 1.580(3) yes . .
P1 F3 1.580(3) yes . 4_565
O1 C1 1.397(9) yes . .
O1 C2 1.399(9) yes . .
O2 C3 1.402(9) yes . .
O2 C4 1.429(10) yes . .
O3 C5 1.446(8) yes . .
O3 C6 1.421(9) yes . .
C1 C1 1.439(13) yes . 4_665
C2 C3 1.509(10) yes . .
C4 C5 1.448(10) yes . .
C6 C6 1.558(13) yes . 4_665
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C2 H2A 0.990 no . .
C2 H2B 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5A 0.990 no . .
C5 H5B 0.990 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
F1 K1 F1 138.43(17) yes . . 4_665
F1 K1 O1 106.00(14) yes . . .
F1 K1 O1 109.84(14) yes . . 4_665
F1 K1 O2 74.65(11) yes . . .
F1 K1 O2 105.25(11) yes . . 4_665
F1 K1 O3 70.17(14) yes . . .
F1 K1 O3 74.12(14) yes . . 4_665
F1 K1 O1 109.84(14) yes 4_665 . .
F1 K1 O1 106.00(14) yes 4_665 . 4_665
F1 K1 O2 105.25(11) yes 4_665 . .
F1 K1 O2 74.65(11) yes 4_665 . 4_665
F1 K1 O3 74.12(14) yes 4_665 . .
F1 K1 O3 70.17(14) yes 4_665 . 4_665
O1 K1 O1 59.90(16) yes . . 4_665
O1 K1 O2 60.96(16) yes . . .
O1 K1 O2 119.31(17) yes . . 4_665
O1 K1 O3 119.74(15) yes . . .
O1 K1 O3 179.64(15) yes . . 4_665
O1 K1 O2 119.31(17) yes 4_665 . .
O1 K1 O2 60.96(16) yes 4_665 . 4_665
O1 K1 O3 179.64(15) yes 4_665 . .
O1 K1 O3 119.74(15) yes 4_665 . 4_665
O2 K1 O2 179.73(19) yes . . 4_665
O2 K1 O3 60.33(16) yes . . .
O2 K1 O3 119.40(17) yes . . 4_665
O2 K1 O3 119.40(17) yes 4_665 . .
O2 K1 O3 60.33(16) yes 4_665 . 4_665
O3 K1 O3 60.62(15) yes . . 4_665
F1 P1 F1 95.7(4) yes . . 4_565
F1 P1 F2 91.3(3) yes . . .
F1 P1 F2 173.0(3) yes . . 4_565
F1 P1 F3 90.9(3) yes . . .
F1 P1 F3 88.6(3) yes . . 4_565
F1 P1 F2 173.0(3) yes 4_565 . .
F1 P1 F2 91.3(3) yes 4_565 . 4_565
F1 P1 F3 88.6(3) yes 4_565 . .
F1 P1 F3 90.9(3) yes 4_565 . 4_565
F2 P1 F2 81.8(3) yes . . 4_565
F2 P1 F3 91.2(3) yes . . .
F2 P1 F3 89.4(3) yes . . 4_565
F2 P1 F3 89.4(3) yes 4_565 . .
F2 P1 F3 91.2(3) yes 4_565 . 4_565
F3 P1 F3 179.2(5) yes . . 4_565
K1 F1 P1 116.6(3) yes . . .
K1 O1 C1 113.7(5) yes . . .
K1 O1 C2 111.6(4) yes . . .
C1 O1 C2 113.8(6) yes . . .
K1 O2 C3 114.4(4) yes . . .
K1 O2 C4 114.6(4) yes . . .
C3 O2 C4 114.5(5) yes . . .
K1 O3 C5 113.5(4) yes . . .
K1 O3 C6 113.4(5) yes . . .
C5 O3 C6 110.1(6) yes . . .
O1 C1 C1 110.6(6) yes . . 4_665
O1 C2 C3 110.2(6) yes . . .
O2 C3 C2 107.5(6) yes . . .
O2 C4 C5 111.6(6) yes . . .
O3 C5 C4 107.7(6) yes . . .
O3 C6 C6 106.6(7) yes . . 4_665
O1 C1 H1A 109.516 no . . .
O1 C1 H1B 109.520 no . . .
C1 C1 H1A 109.519 no 4_665 . .
C1 C1 H1B 109.526 no 4_665 . .
H1A C1 H1B 108.081 no . . .
O1 C2 H2A 109.617 no . . .
O1 C2 H2B 109.612 no . . .
C3 C2 H2A 109.620 no . . .
C3 C2 H2B 109.617 no . . .
H2A C2 H2B 108.143 no . . .
O2 C3 H3A 110.201 no . . .
O2 C3 H3B 110.199 no . . .
C2 C3 H3A 110.212 no . . .
C2 C3 H3B 110.208 no . . .
H3A C3 H3B 108.491 no . . .
O2 C4 H4A 109.309 no . . .
O2 C4 H4B 109.310 no . . .
C5 C4 H4A 109.316 no . . .
C5 C4 H4B 109.320 no . . .
H4A C4 H4B 107.958 no . . .
O3 C5 H5A 110.172 no . . .
O3 C5 H5B 110.183 no . . .
C4 C5 H5A 110.178 no . . .
C4 C5 H5B 110.180 no . . .
H5A C5 H5B 108.477 no . . .
O3 C6 H6A 110.394 no . . .
O3 C6 H6B 110.389 no . . .
C6 C6 H6A 110.402 no 4_665 . .
C6 C6 H6B 110.398 no 4_665 . .
H6A C6 H6B 108.609 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
F1 K1 F1 P1 -173.41(19) no . . 4_665 1_655
F1 K1 F1 P1 -173.41(19) no 4_665 . . .
F1 K1 O1 C1 -87.5(3) no . . . .
F1 K1 O1 C2 42.9(3) no . . . .
O1 K1 F1 P1 37.8(3) no . . . .
F1 K1 O1 C1 113.9(3) no . . 4_665 4_665
F1 K1 O1 C2 -115.7(3) no . . 4_665 4_665
O1 K1 F1 P1 -25.4(3) no 4_665 . . .
F1 K1 O2 C3 -135.7(2) no . . . .
F1 K1 O2 C4 89.1(2) no . . . .
O2 K1 F1 P1 90.8(3) no . . . .
F1 K1 O2 C3 87.4(3) no . . 4_665 4_665
F1 K1 O2 C4 -47.7(2) no . . 4_665 4_665
O2 K1 F1 P1 -89.5(3) no 4_665 . . .
F1 K1 O3 C5 -63.4(3) no . . . .
F1 K1 O3 C6 63.1(3) no . . . .
O3 K1 F1 P1 154.2(3) no . . . .
F1 K1 O3 C5 138.2(3) no . . 4_665 4_665
F1 K1 O3 C6 -95.2(3) no . . 4_665 4_665
O3 K1 F1 P1 -141.8(3) no 4_665 . . .
F1 K1 O1 C1 113.9(3) no 4_665 . . .
F1 K1 O1 C2 -115.7(3) no 4_665 . . .
O1 K1 F1 P1 -25.4(3) no . . 4_665 1_655
F1 K1 O1 C1 -87.5(3) no 4_665 . 4_665 4_665
F1 K1 O1 C2 42.9(3) no 4_665 . 4_665 4_665
O1 K1 F1 P1 37.8(3) no 4_665 . 4_665 1_655
F1 K1 O2 C3 87.4(3) no 4_665 . . .
F1 K1 O2 C4 -47.7(2) no 4_665 . . .
O2 K1 F1 P1 -89.5(3) no . . 4_665 1_655
F1 K1 O2 C3 -135.7(2) no 4_665 . 4_665 4_665
F1 K1 O2 C4 89.1(2) no 4_665 . 4_665 4_665
O2 K1 F1 P1 90.8(3) no 4_665 . 4_665 1_655
F1 K1 O3 C5 138.2(3) no 4_665 . . .
F1 K1 O3 C6 -95.2(3) no 4_665 . . .
O3 K1 F1 P1 -141.8(3) no . . 4_665 1_655
F1 K1 O3 C5 -63.4(3) no 4_665 . 4_665 4_665
F1 K1 O3 C6 63.1(3) no 4_665 . 4_665 4_665
O3 K1 F1 P1 154.2(3) no 4_665 . 4_665 1_655
O1 K1 O1 C1 16.5(2) no . . 4_665 4_665
O1 K1 O1 C2 146.9(3) no . . 4_665 4_665
O1 K1 O1 C1 16.5(2) no 4_665 . . .
O1 K1 O1 C2 146.9(3) no 4_665 . . .
O1 K1 O2 C3 -17.09(17) no . . . .
O1 K1 O2 C4 -152.24(18) no . . . .
O2 K1 O1 C1 -149.2(3) no . . . .
O2 K1 O1 C2 -18.80(19) no . . . .
O1 K1 O2 C3 -31.28(19) no . . 4_665 4_665
O1 K1 O2 C4 -166.44(16) no . . 4_665 4_665
O2 K1 O1 C1 30.8(3) no 4_665 . . .
O2 K1 O1 C2 161.24(19) no 4_665 . . .
O1 K1 O3 C5 34.1(3) no . . . .
O1 K1 O3 C6 160.7(2) no . . . .
O3 K1 O1 C1 -163.5(2) no . . . .
O3 K1 O1 C2 -33.1(3) no . . . .
O1 K1 O2 C3 -31.28(19) no 4_665 . . .
O1 K1 O2 C4 -166.44(16) no 4_665 . . .
O2 K1 O1 C1 30.8(3) no . . 4_665 4_665
O2 K1 O1 C2 161.24(19) no . . 4_665 4_665
O1 K1 O2 C3 -17.09(17) no 4_665 . 4_665 4_665
O1 K1 O2 C4 -152.24(18) no 4_665 . 4_665 4_665
O2 K1 O1 C1 -149.2(3) no 4_665 . 4_665 4_665
O2 K1 O1 C2 -18.80(19) no 4_665 . 4_665 4_665
O1 K1 O3 C5 34.1(3) no 4_665 . 4_665 4_665
O1 K1 O3 C6 160.7(2) no 4_665 . 4_665 4_665
O3 K1 O1 C1 -163.5(2) no 4_665 . 4_665 4_665
O3 K1 O1 C2 -33.1(3) no 4_665 . 4_665 4_665
O2 K1 O3 C5 19.8(2) no . . . .
O2 K1 O3 C6 146.3(3) no . . . .
O3 K1 O2 C3 148.65(19) no . . . .
O3 K1 O2 C4 13.50(16) no . . . .
O2 K1 O3 C5 -160.2(2) no . . 4_665 4_665
O2 K1 O3 C6 -33.6(3) no . . 4_665 4_665
O3 K1 O2 C3 162.97(17) no 4_665 . . .
O3 K1 O2 C4 27.82(18) no 4_665 . . .
O2 K1 O3 C5 -160.2(2) no 4_665 . . .
O2 K1 O3 C6 -33.6(3) no 4_665 . . .
O3 K1 O2 C3 162.97(17) no . . 4_665 4_665
O3 K1 O2 C4 27.82(18) no . . 4_665 4_665
O2 K1 O3 C5 19.8(2) no 4_665 . 4_665 4_665
O2 K1 O3 C6 146.3(3) no 4_665 . 4_665 4_665
O3 K1 O2 C3 148.65(19) no 4_665 . 4_665 4_665
O3 K1 O2 C4 13.50(16) no 4_665 . 4_665 4_665
O3 K1 O3 C5 -145.9(3) no . . 4_665 4_665
O3 K1 O3 C6 -19.4(2) no . . 4_665 4_665
O3 K1 O3 C5 -145.9(3) no 4_665 . . .
O3 K1 O3 C6 -19.4(2) no 4_665 . . .
F1 P1 F1 K1 171.7(3) no . . 4_565 1_455
F1 P1 F1 K1 171.7(3) no 4_565 . . .
F2 P1 F1 K1 -8.2(3) no . . . .
F3 P1 F1 K1 83.0(3) no . . . .
F3 P1 F1 K1 -97.6(3) no 4_565 . . .
F2 P1 F1 K1 -8.2(3) no 4_565 . 4_565 1_455
F3 P1 F1 K1 -97.6(3) no . . 4_565 1_455
F3 P1 F1 K1 83.0(3) no 4_565 . 4_565 1_455
K1 O1 C1 C1 -48.0(6) no . . . 4_665
K1 O1 C2 C3 51.8(6) no . . . .
C1 O1 C2 C3 -177.8(5) no . . . .
C2 O1 C1 C1 -177.3(5) no . . . 4_665
K1 O2 C3 C2 48.6(5) no . . . .
K1 O2 C4 C5 -46.8(6) no . . . .
C3 O2 C4 C5 178.1(5) no . . . .
C4 O2 C3 C2 -176.2(5) no . . . .
K1 O3 C5 C4 -50.7(5) no . . . .
K1 O3 C6 C6 52.6(6) no . . . 4_665
C5 O3 C6 C6 -179.0(5) no . . . 4_665
C6 O3 C5 C4 -179.0(5) no . . . .
O1 C1 C1 O1 65.5(8) no . . 4_665 4_665
O1 C2 C3 O2 -68.8(7) no . . . .
O2 C4 C5 O3 65.5(7) no . . . .
O3 C6 C6 O3 -71.1(8) no . . 4_665 4_665

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
K1 F2 3.137(6) no . .
K1 F2 3.137(6) no . 4_665
K1 C2 3.570(7) no . 4_665
F1 C5 3.456(8) no . .
F1 C6 3.442(10) no . .
F2 O1 3.385(7) no . .
F2 O1 3.528(7) no . 4_665
F2 C1 3.483(9) no . .
F2 C2 3.464(9) no . .
F2 C5 3.582(7) no . 2_555
F3 O2 3.541(4) no . 4_565
O1 C5 3.537(9) no . 3_555
O3 C2 3.597(9) no . 3_554
P1 H2B 3.4974 no . 2_554
P1 H2B 3.4974 no . 3_454
P1 H5A 3.4223 no . 2_555
P1 H5A 3.4223 no . 3_455
F1 H2B 2.8759 no . 2_554
F1 H2B 3.2205 no . 3_454
F1 H5B 2.8081 no . .
F1 H6A 2.7767 no . .
F2 H1B 2.8052 no . .
F2 H2A 2.7515 no . .
F2 H4A 3.5320 no . 2_555
F2 H5A 2.6992 no . 2_555
F2 H5A 3.0326 no . 3_455
F3 H1A 3.0316 no . 2_554
F3 H2A 3.2959 no . 4_565
F3 H2B 2.6996 no . 2_554
F3 H5A 2.6595 no . 2_555
F3 H5B 3.3257 no . 4_565
F3 H6B 3.0086 no . 2_555
O1 H1A 3.1815 no . 4_665
O1 H1B 2.5116 no . 4_665
O1 H3A 2.5520 no . .
O1 H3B 3.2322 no . .
O1 H5A 3.3796 no . 3_555
O1 H5B 2.8585 no . 3_555
O2 H2A 2.4988 no . .
O2 H2B 3.2000 no . .
O2 H5A 3.2323 no . .
O2 H5B 2.5615 no . .
O3 H2A 2.9386 no . 3_554
O3 H2B 3.3977 no . 3_554
O3 H4A 3.1991 no . .
O3 H4B 2.4937 no . .
O3 H6A 2.5281 no . 4_665
O3 H6B 3.2451 no . 4_665
C1 H2A 2.5758 no . .
C1 H2B 2.5453 no . .
C1 H4A 3.3706 no . 2_555
C1 H4B 3.3186 no . 3_455
C1 H5B 3.4575 no . 3_555
C1 H6B 3.5409 no . 1_556
C2 H1A 2.5770 no . .
C2 H1B 2.5392 no . .
C2 H4B 3.3659 no . 3_455
C2 H5B 3.1361 no . 3_555
C3 H3B 3.2904 no . 4_655
C3 H4A 2.5830 no . .
C3 H4B 2.6088 no . .
C3 H5B 3.3563 no . 3_555
C3 H6A 3.4343 no . 2_545
C3 H6A 3.4416 no . 3_555
C4 H1B 3.4110 no . 2_544
C4 H1B 3.5034 no . 3_554
C4 H2A 3.4296 no . 3_554
C4 H3A 2.6343 no . .
C4 H3B 2.5817 no . .
C4 H4A 3.3607 no . 4_655
C5 H2A 3.2197 no . 3_554
C5 H3A 3.3247 no . 3_454
C5 H6A 2.5696 no . .
C5 H6B 2.5554 no . .
C6 H1A 3.5502 no . 1_554
C6 H2A 3.5649 no . 3_554
C6 H3A 3.2188 no . 3_454
C6 H3B 3.3972 no . 2_554
C6 H5A 2.5718 no . .
C6 H5B 2.5574 no . .
H1A H1A 2.2588 no . 4_665
H1A H1B 2.3310 no . 4_665
H1A H2A 2.9205 no . .
H1A H2B 2.3827 no . .
H1A H4A 3.3065 no . 3_555
H1A H4B 3.2076 no . 3_455
H1A H5B 3.1425 no . 3_555
H1A H6B 2.6688 no . 1_556
H1A H6B 3.5299 no . 4_666
H1B H1B 2.8092 no . 4_665
H1B H2A 2.3749 no . .
H1B H2B 2.8131 no . .
H1B H4A 2.5306 no . 2_555
H1B H4B 2.6264 no . 3_455
H1B H5A 3.3908 no . 2_555
H1B H5B 3.4709 no . 2_555
H2A H3A 2.8667 no . .
H2A H3B 2.4207 no . .
H2A H4B 2.7536 no . 3_455
H2A H5A 2.8790 no . 3_455
H2A H6A 3.5118 no . 2_545
H2A H6B 3.2806 no . 3_455
H2B H3A 2.4274 no . .
H2B H3B 2.3228 no . .
H2B H4B 3.1805 no . 3_455
H2B H5B 2.8296 no . 3_555
H2B H6A 3.3736 no . 2_545
H3A H3B 3.0055 no . 4_655
H3A H4A 2.9336 no . .
H3A H4B 2.4750 no . .
H3A H5A 3.1561 no . 3_555
H3A H5B 2.7158 no . 3_555
H3A H6A 2.6111 no . 3_555
H3A H6B 3.0111 no . 3_555
H3B H3B 2.6645 no . 4_655
H3B H4A 2.3891 no . .
H3B H4B 2.8922 no . .
H3B H6A 2.5695 no . 2_545
H3B H6A 3.5036 no . 3_555
H3B H6B 3.5263 no . 3_455
H4A H4A 2.7862 no . 4_655
H4A H4B 3.0035 no . 4_655
H4A H5A 2.2766 no . .
H4A H5B 2.3500 no . .
H4B H5A 2.3402 no . .
H4B H5B 2.8198 no . .
H5A H6A 2.8933 no . .
H5A H6B 2.3799 no . .
H5B H6A 2.3797 no . .
H5B H6B 2.8497 no . .
H6A H6A 2.9099 no . 4_665
H6A H6B 2.4937 no . 4_665
H6B H6B 2.3767 no . 4_665

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_watalab_264_130807e
_database_code_depnum_ccdc_archive 'CCDC 1030107'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C13 H24 K N O6 S'
_chemical_formula_moiety         'C13 H24 K N O6 S'
_chemical_formula_weight         361.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.182(3)
_cell_length_b                   14.222(4)
_cell_length_c                   7.709(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.717(5)
_cell_angle_gamma                90.0000
_cell_volume                     886.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2158
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.290
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384.00
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.880

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            6828
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.82
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2023
_reflns_number_gt                1561
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1252
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2023
_refine_ls_number_parameters     112
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
K1 K 0.5 0.5 0.0 0.0448(2) Uani 1 2 d . . .
S1 S 0.3573(8) 0.4989(6) 0.3552(9) 0.0503(9) Uani 0.5 4 d . . .
O1 O 0.72755(16) 0.64783(8) 0.09976(18) 0.0342(3) Uani 1 4 d . . .
O2 O 0.82205(17) 0.45510(9) 0.16157(18) 0.0359(4) Uani 1 4 d . . .
O3 O 0.57142(17) 0.31967(8) 0.12395(18) 0.0358(4) Uani 1 4 d . . .
N1 N 0.387(2) 0.4987(14) 0.382(2) 0.029(2) Uani 0.5 4 d . . .
C1 C 0.7073(3) 0.72208(13) -0.0258(3) 0.0396(5) Uani 1 4 d . . .
C2 C 0.8931(3) 0.61539(15) 0.1333(3) 0.0454(6) Uani 1 4 d . . .
C3 C 0.9039(3) 0.53254(14) 0.2544(3) 0.0457(6) Uani 1 4 d . . .
C4 C 0.8304(3) 0.37271(12) 0.2666(3) 0.0397(5) Uani 1 4 d . . .
C5 C 0.7396(3) 0.29512(14) 0.1609(3) 0.0387(5) Uani 1 4 d . . .
C6 C 0.4681(3) 0.24466(13) 0.0499(3) 0.0388(5) Uani 1 4 d . . .
C7 C 0.5 0.5 0.5 0.0673(15) Uani 1 2 d . . .
H1A H 0.73522 0.69941 -0.13912 0.0475 Uiso 1 4 calc R . .
H1B H 0.78251 0.77467 0.01538 0.0475 Uiso 1 4 calc R . .
H2A H 0.9662 0.66631 0.18741 0.0544 Uiso 1 4 calc R . .
H2B H 0.93034 0.59709 0.02171 0.0544 Uiso 1 4 calc R . .
H3A H 1.02117 0.51657 0.29541 0.0548 Uiso 1 4 calc R . .
H3B H 0.85071 0.54758 0.35814 0.0548 Uiso 1 4 calc R . .
H4A H 0.77955 0.38466 0.37313 0.0476 Uiso 1 4 calc R . .
H4B H 0.94727 0.3545 0.30365 0.0476 Uiso 1 4 calc R . .
H5A H 0.78522 0.28624 0.05015 0.0464 Uiso 1 4 calc R . .
H5B H 0.75258 0.23548 0.22775 0.0464 Uiso 1 4 calc R . .
H6A H 0.48159 0.18943 0.1289 0.0465 Uiso 1 4 calc R . .
H6B H 0.49879 0.22595 -0.06461 0.0465 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 S1 3.136(8) yes . .
K1 S1 3.136(8) yes . 3_665
K1 O1 2.8363(13) yes . .
K1 O1 2.8363(13) yes . 3_665
K1 O2 2.8122(15) yes . .
K1 O2 2.8122(15) yes . 3_665
K1 O3 2.7682(14) yes . .
K1 O3 2.7682(14) yes . 3_665
S1 C7 1.488(6) yes . .
O1 C1 1.425(2) yes . .
O1 C2 1.418(2) yes . .
O2 C3 1.424(2) yes . .
O2 C4 1.420(2) yes . .
O3 C5 1.407(2) yes . .
O3 C6 1.426(2) yes . .
N1 C7 1.195(17) yes . .
C1 C6 1.495(3) yes . 3_665
C2 C3 1.498(3) yes . .
C4 C5 1.500(3) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C2 H2A 0.990 no . .
C2 H2B 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5A 0.990 no . .
C5 H5B 0.990 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 K1 S1 180.0(3) yes . . 3_665
S1 K1 O1 94.75(15) yes . . .
S1 K1 O1 85.25(15) yes . . 3_665
S1 K1 O2 93.44(13) yes . . .
S1 K1 O2 86.56(13) yes . . 3_665
S1 K1 O3 77.35(16) yes . . .
S1 K1 O3 102.65(16) yes . . 3_665
S1 K1 O1 85.25(15) yes 3_665 . .
S1 K1 O1 94.75(15) yes 3_665 . 3_665
S1 K1 O2 86.56(13) yes 3_665 . .
S1 K1 O2 93.44(13) yes 3_665 . 3_665
S1 K1 O3 102.65(16) yes 3_665 . .
S1 K1 O3 77.35(16) yes 3_665 . 3_665
O1 K1 O1 180.00(5) yes . . 3_665
O1 K1 O2 61.03(4) yes . . .
O1 K1 O2 118.97(4) yes . . 3_665
O1 K1 O3 119.84(4) yes . . .
O1 K1 O3 60.16(4) yes . . 3_665
O1 K1 O2 118.97(4) yes 3_665 . .
O1 K1 O2 61.03(4) yes 3_665 . 3_665
O1 K1 O3 60.16(4) yes 3_665 . .
O1 K1 O3 119.84(4) yes 3_665 . 3_665
O2 K1 O2 180.00(6) yes . . 3_665
O2 K1 O3 60.14(4) yes . . .
O2 K1 O3 119.86(4) yes . . 3_665
O2 K1 O3 119.86(4) yes 3_665 . .
O2 K1 O3 60.14(4) yes 3_665 . 3_665
O3 K1 O3 180.00(6) yes . . 3_665
K1 S1 C7 107.5(3) yes . . .
K1 O1 C1 111.16(10) yes . . .
K1 O1 C2 112.23(11) yes . . .
C1 O1 C2 112.02(16) yes . . .
K1 O2 C3 112.63(11) yes . . .
K1 O2 C4 113.64(11) yes . . .
C3 O2 C4 111.91(15) yes . . .
K1 O3 C5 116.66(11) yes . . .
K1 O3 C6 118.26(10) yes . . .
C5 O3 C6 113.46(14) yes . . .
O1 C1 C6 109.24(17) yes . . 3_665
O1 C2 C3 109.52(18) yes . . .
O2 C3 C2 108.44(18) yes . . .
O2 C4 C5 108.66(17) yes . . .
O3 C5 C4 108.43(16) yes . . .
O3 C6 C1 108.22(15) yes . . 3_665
S1 C7 S1 180.0(6) yes . . 3_666
N1 C7 N1 180.0(19) yes . . 3_666
O1 C1 H1A 109.838 no . . .
O1 C1 H1B 109.830 no . . .
C6 C1 H1A 109.832 no 3_665 . .
C6 C1 H1B 109.827 no 3_665 . .
H1A C1 H1B 108.262 no . . .
O1 C2 H2A 109.769 no . . .
O1 C2 H2B 109.767 no . . .
C3 C2 H2A 109.769 no . . .
C3 C2 H2B 109.766 no . . .
H2A C2 H2B 108.230 no . . .
O2 C3 H3A 110.011 no . . .
O2 C3 H3B 110.007 no . . .
C2 C3 H3A 110.006 no . . .
C2 C3 H3B 109.997 no . . .
H3A C3 H3B 108.375 no . . .
O2 C4 H4A 109.959 no . . .
O2 C4 H4B 109.960 no . . .
C5 C4 H4A 109.952 no . . .
C5 C4 H4B 109.958 no . . .
H4A C4 H4B 108.345 no . . .
O3 C5 H5A 110.006 no . . .
O3 C5 H5B 110.011 no . . .
C4 C5 H5A 110.008 no . . .
C4 C5 H5B 110.010 no . . .
H5A C5 H5B 108.375 no . . .
O3 C6 H6A 110.054 no . . .
O3 C6 H6B 110.055 no . . .
C1 C6 H6A 110.059 no 3_665 . .
C1 C6 H6B 110.055 no 3_665 . .
H6A C6 H6B 108.399 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 K1 O1 C1 -126.01(16) no . . . .
S1 K1 O1 C2 107.66(16) no . . . .
O1 K1 S1 C7 -47.3(4) no . . . .
S1 K1 O1 C1 -53.99(16) no . . 3_665 3_665
S1 K1 O1 C2 72.34(16) no . . 3_665 3_665
O1 K1 S1 C7 132.7(4) no 3_665 . . .
S1 K1 O2 C3 -74.31(17) no . . . .
S1 K1 O2 C4 54.27(17) no . . . .
O2 K1 S1 C7 13.9(4) no . . . .
S1 K1 O2 C3 -105.69(17) no . . 3_665 3_665
S1 K1 O2 C4 125.73(17) no . . 3_665 3_665
O2 K1 S1 C7 -166.1(4) no 3_665 . . .
S1 K1 O3 C5 -117.51(15) no . . . .
S1 K1 O3 C6 101.62(15) no . . . .
O3 K1 S1 C7 72.2(4) no . . . .
S1 K1 O3 C5 -62.49(15) no . . 3_665 3_665
S1 K1 O3 C6 78.38(15) no . . 3_665 3_665
O3 K1 S1 C7 -107.8(4) no 3_665 . . .
S1 K1 O1 C1 53.99(16) no 3_665 . . .
S1 K1 O1 C2 -72.34(16) no 3_665 . . .
O1 K1 S1 C7 -132.7(4) no . . 3_665 1_554
S1 K1 O1 C1 126.01(16) no 3_665 . 3_665 3_665
S1 K1 O1 C2 -107.66(16) no 3_665 . 3_665 3_665
O1 K1 S1 C7 47.3(4) no 3_665 . 3_665 1_554
S1 K1 O2 C3 105.69(17) no 3_665 . . .
S1 K1 O2 C4 -125.73(17) no 3_665 . . .
O2 K1 S1 C7 166.1(4) no . . 3_665 1_554
S1 K1 O2 C3 74.31(17) no 3_665 . 3_665 3_665
S1 K1 O2 C4 -54.27(17) no 3_665 . 3_665 3_665
O2 K1 S1 C7 -13.9(4) no 3_665 . 3_665 1_554
S1 K1 O3 C5 62.49(15) no 3_665 . . .
S1 K1 O3 C6 -78.38(15) no 3_665 . . .
O3 K1 S1 C7 107.8(4) no . . 3_665 1_554
S1 K1 O3 C5 117.51(15) no 3_665 . 3_665 3_665
S1 K1 O3 C6 -101.62(15) no 3_665 . 3_665 3_665
O3 K1 S1 C7 -72.2(4) no 3_665 . 3_665 1_554
O1 K1 O2 C3 19.22(7) no . . . .
O1 K1 O2 C4 147.81(9) no . . . .
O2 K1 O1 C1 142.68(9) no . . . .
O2 K1 O1 C2 16.35(7) no . . . .
O1 K1 O2 C3 160.78(7) no . . 3_665 3_665
O1 K1 O2 C4 32.19(9) no . . 3_665 3_665
O2 K1 O1 C1 -37.32(9) no 3_665 . . .
O2 K1 O1 C2 -163.65(7) no 3_665 . . .
O1 K1 O3 C5 -29.28(10) no . . . .
O1 K1 O3 C6 -170.15(8) no . . . .
O3 K1 O1 C1 155.85(7) no . . . .
O3 K1 O1 C2 29.52(10) no . . . .
O1 K1 O3 C5 -150.72(10) no . . 3_665 3_665
O1 K1 O3 C6 -9.85(8) no . . 3_665 3_665
O3 K1 O1 C1 -24.15(7) no 3_665 . . .
O3 K1 O1 C2 -150.48(10) no 3_665 . . .
O1 K1 O2 C3 -160.78(7) no 3_665 . . .
O1 K1 O2 C4 -32.19(9) no 3_665 . . .
O2 K1 O1 C1 37.32(9) no . . 3_665 3_665
O2 K1 O1 C2 163.65(7) no . . 3_665 3_665
O1 K1 O2 C3 -19.22(7) no 3_665 . 3_665 3_665
O1 K1 O2 C4 -147.81(9) no 3_665 . 3_665 3_665
O2 K1 O1 C1 -142.68(9) no 3_665 . 3_665 3_665
O2 K1 O1 C2 -16.35(7) no 3_665 . 3_665 3_665
O1 K1 O3 C5 150.72(10) no 3_665 . . .
O1 K1 O3 C6 9.85(8) no 3_665 . . .
O3 K1 O1 C1 24.15(7) no . . 3_665 3_665
O3 K1 O1 C2 150.48(10) no . . 3_665 3_665
O1 K1 O3 C5 29.28(10) no 3_665 . 3_665 3_665
O1 K1 O3 C6 170.15(8) no 3_665 . 3_665 3_665
O3 K1 O1 C1 -155.85(7) no 3_665 . 3_665 3_665
O3 K1 O1 C2 -29.52(10) no 3_665 . 3_665 3_665
O2 K1 O3 C5 -15.99(7) no . . . .
O2 K1 O3 C6 -156.86(11) no . . . .
O3 K1 O2 C3 -147.60(10) no . . . .
O3 K1 O2 C4 -19.02(7) no . . . .
O2 K1 O3 C5 -164.01(7) no . . 3_665 3_665
O2 K1 O3 C6 -23.14(11) no . . 3_665 3_665
O3 K1 O2 C3 32.40(10) no 3_665 . . .
O3 K1 O2 C4 160.98(7) no 3_665 . . .
O2 K1 O3 C5 164.01(7) no 3_665 . . .
O2 K1 O3 C6 23.14(11) no 3_665 . . .
O3 K1 O2 C3 -32.40(10) no . . 3_665 3_665
O3 K1 O2 C4 -160.98(7) no . . 3_665 3_665
O2 K1 O3 C5 15.99(7) no 3_665 . 3_665 3_665
O2 K1 O3 C6 156.86(11) no 3_665 . 3_665 3_665
O3 K1 O2 C3 147.60(10) no 3_665 . 3_665 3_665
O3 K1 O2 C4 19.02(7) no 3_665 . 3_665 3_665
K1 O1 C1 C6 55.70(15) no . . . 3_665
K1 O1 C2 C3 -49.52(18) no . . . .
C1 O1 C2 C3 -175.38(14) no . . . .
C2 O1 C1 C6 -177.85(14) no . . . 3_665
K1 O2 C3 C2 -52.00(18) no . . . .
K1 O2 C4 C5 50.21(17) no . . . .
C3 O2 C4 C5 179.16(15) no . . . .
C4 O2 C3 C2 178.53(15) no . . . .
K1 O3 C5 C4 47.34(17) no . . . .
K1 O3 C6 C1 -40.90(18) no . . . 3_665
C5 O3 C6 C1 177.04(14) no . . . 3_665
C6 O3 C5 C4 -169.96(14) no . . . .
O1 C1 C6 O3 -64.62(19) no . . 3_665 3_665
O1 C2 C3 O2 69.8(2) no . . . .
O2 C4 C5 O3 -64.8(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
K1 N1 3.22(2) no . .
K1 N1 3.22(2) no . 3_665
O1 C1 3.454(3) no . 4_565
C6 C7 3.515(2) no . 2_645
S1 H1A 3.3048 no . 3_665
S1 H1B 3.5807 no . 2_645
S1 H3A 2.7303 no . 1_455
S1 H3B 3.0591 no . 3_666
S1 H4A 3.0154 no . 3_666
S1 H5B 3.5159 no . 2_655
S1 H6A 3.0076 no . 2_655
S1 H6A 3.4659 no . 4_555
S1 H6B 3.4255 no . 4_555
O1 H1A 2.9561 no . 4_565
O1 H1B 3.3537 no . 4_565
O1 H3A 3.2301 no . .
O1 H3B 2.5314 no . .
O1 H6A 2.9562 no . 2_655
O1 H6A 3.2371 no . 3_665
O1 H6B 2.5639 no . 3_665
O2 H2A 3.2222 no . .
O2 H2B 2.5130 no . .
O2 H2B 2.7422 no . 3_765
O2 H5A 2.5530 no . .
O2 H5B 3.2292 no . .
O3 H1A 2.5439 no . 3_665
O3 H1B 3.2246 no . 3_665
O3 H4A 2.5403 no . .
O3 H4B 3.2142 no . .
O3 H6B 2.6404 no . 4_555
N1 H1A 3.4459 no . 3_665
N1 H3A 2.9767 no . 1_455
N1 H3B 3.0668 no . 3_666
N1 H4A 2.9917 no . 3_666
N1 H6A 2.9247 no . 2_655
N1 H6A 3.3062 no . 4_555
N1 H6B 3.5925 no . 2_655
N1 H6B 3.3313 no . 4_555
C1 H1A 3.1590 no . 4_565
C1 H2A 2.6008 no . .
C1 H2B 2.5344 no . .
C1 H6B 3.3471 no . 2_654
C2 H1A 2.5858 no . .
C2 H1A 3.5174 no . 4_565
C2 H1B 2.5551 no . .
C2 H1B 3.5704 no . 4_565
C2 H5A 3.4659 no . 3_765
C2 H5B 3.3950 no . 2_755
C3 H2B 3.2627 no . 3_765
C3 H3A 3.5019 no . 3_766
C3 H3B 3.5261 no . 3_766
C3 H4A 2.5649 no . .
C3 H4B 2.5770 no . .
C4 H2A 3.3665 no . 2_745
C4 H2B 3.2056 no . 3_765
C4 H3A 2.5625 no . .
C4 H3B 2.5837 no . .
C4 H5A 3.2048 no . 4_555
C4 H6B 3.4778 no . 4_555
C5 H2A 3.1087 no . 2_745
C5 H2B 3.5742 no . 3_765
C5 H4A 3.4329 no . 4_554
C5 H5A 3.1852 no . 4_555
C5 H5B 3.3849 no . 4_554
C5 H6A 2.5731 no . .
C5 H6B 2.6144 no . .
C5 H6B 3.1172 no . 4_555
C6 H1A 3.4076 no . 2_644
C6 H4A 3.5759 no . 4_554
C6 H5A 2.6612 no . .
C6 H5B 2.5198 no . .
C6 H6A 3.3959 no . 4_554
C6 H6B 2.9741 no . 4_555
C7 H3B 3.2924 no . .
C7 H3B 3.2924 no . 3_666
C7 H4A 3.0915 no . .
C7 H4A 3.0915 no . 3_666
C7 H6A 2.8834 no . 2_655
C7 H6A 2.8834 no . 4_555
C7 H6B 3.2517 no . 2_655
C7 H6B 3.2517 no . 4_555
H1A H1B 2.7736 no . 4_564
H1A H2A 2.9476 no . .
H1A H2A 3.1263 no . 4_564
H1A H2B 2.3673 no . .
H1A H4B 3.1536 no . 3_765
H1A H6A 2.3864 no . 3_665
H1A H6B 2.7749 no . 2_654
H1A H6B 2.8586 no . 3_665
H1B H2A 2.4060 no . .
H1B H2A 3.2417 no . 4_564
H1B H2B 2.7975 no . .
H1B H3B 2.8943 no . 4_564
H1B H4B 2.6813 no . 2_755
H1B H6A 2.3322 no . 3_665
H1B H6B 2.3889 no . 3_665
H2A H3A 2.3059 no . .
H2A H3B 2.4195 no . .
H2A H4B 2.7667 no . 2_755
H2A H5A 3.1452 no . 2_755
H2A H5A 3.0126 no . 3_765
H2A H5B 2.4968 no . 2_755
H2B H2B 3.0256 no . 3_765
H2B H3A 2.4168 no . .
H2B H3A 3.0069 no . 3_765
H2B H3B 2.8565 no . .
H2B H4B 2.9206 no . 3_765
H2B H5A 2.9779 no . 3_765
H2B H5B 3.5801 no . 2_755
H3A H3A 3.2595 no . 3_766
H3A H3B 2.8664 no . 3_766
H3A H4A 2.8542 no . .
H3A H4A 3.1463 no . 3_766
H3A H4B 2.3863 no . .
H3A H4B 3.5695 no . 3_766
H3B H3B 3.3113 no . 3_766
H3B H4A 2.3962 no . .
H3B H4A 3.5318 no . 3_766
H3B H4B 2.9055 no . .
H3B H4B 3.1881 no . 3_766
H3B H6A 3.3993 no . 2_655
H4A H5A 2.8629 no . .
H4A H5A 2.7844 no . 4_555
H4A H5B 2.3940 no . .
H4A H5B 3.2597 no . 4_555
H4A H6A 3.5213 no . 4_555
H4A H6B 2.8839 no . 4_555
H4B H5A 2.3947 no . .
H4B H5A 3.1843 no . 4_555
H4B H5B 2.3373 no . .
H5A H5B 2.4786 no . 4_554
H5A H6A 2.9822 no . .
H5A H6B 2.5263 no . .
H5B H6A 2.3268 no . .
H5B H6B 2.8270 no . .
H5B H6B 2.8606 no . 4_555
H6A H6B 2.6364 no . 4_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
