# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_proc5

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

_chemical_formula_sum            'C24 H15 B F4 O8 S8'
_chemical_formula_moiety         'C24 H15 B F4 O8 S8'
_chemical_formula_weight         774.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.1083(2)
_cell_length_b                   10.9390(4)
_cell_length_c                   18.0093(7)
_cell_angle_alpha                78.1857(8)
_cell_angle_beta                 82.3285(10)
_cell_angle_gamma                89.7204(11)
_cell_volume                     1358.06(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6777
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      37.04
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       plete
_exptl_crystal_colour            brack
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_measurement_device_type  ?
_diffrn_reflns_number            4951
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_theta_max         37.040
_diffrn_reflns_theta_min         2.677
_diffrn_reflns_theta_full        37.040
_diffrn_measured_fraction_theta_max 0.662
_diffrn_measured_fraction_theta_full 0.662
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_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             3304
_reflns_number_gt                2893
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0926
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         3304
_refine_ls_number_parameters     473
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0753P)²+0.2201P] 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         0.44
_refine_diff_density_min         -0.29
_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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0000 0.0000
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.39099(12) 0.61273(6) 0.65704(3) 0.0252(2) Uani 1 2 d . . .
S2 S -0.19129(11) 0.33834(5) 0.52246(3) 0.0228(2) Uani 1 2 d . . .
S3 S 0.39062(12) 0.10932(6) -0.18693(3) 0.0266(2) Uani 1 2 d . . .
S4 S -0.27702(12) 0.60420(6) 0.47993(3) 0.0241(2) Uani 1 2 d . . .
S5 S -0.29649(12) 0.34870(6) 0.69959(3) 0.0246(2) Uani 1 2 d . . .
S6 S 0.27656(12) 0.11797(6) -0.01455(3) 0.0250(2) Uani 1 2 d . . .
S7 S 0.29444(12) -0.15817(6) -0.15740(3) 0.0275(2) Uani 1 2 d . . .
S8 S 0.18967(11) -0.15085(6) 0.02530(3) 0.0239(2) Uani 1 2 d . . .
F9 F -0.1248(6) 0.6219(3) -0.01542(18) 0.0479(11) Uani 0.5 2 d . . .
F17 F -0.0541(7) 0.4543(4) 0.06975(18) 0.0626(15) Uani 0.5 2 d . . .
F31 F 0.1735(6) -0.0705(3) 0.51327(19) 0.0456(11) Uani 0.5 2 d . . .
F32 F -0.0527(8) 0.0560(4) 0.5512(2) 0.0645(15) Uani 0.5 2 d . . .
F33 F -0.1337(6) -0.1261(3) 0.52153(19) 0.0442(10) Uani 0.5 2 d . . .
F34 F -0.0064(7) 0.0304(4) 0.42819(19) 0.0578(13) Uani 0.5 2 d . . .
F35 F 0.1799(7) 0.5636(4) -0.0143(2) 0.0611(13) Uani 0.5 2 d . . .
F36 F -0.0302(7) 0.4477(4) -0.05646(19) 0.0513(12) Uani 0.5 2 d . . .
O2 O 0.4807(3) 0.10969(17) -0.33376(9) 0.0324(6) Uani 1 2 d . . .
O5 O 0.0200(3) -0.11195(18) 0.30544(10) 0.0313(6) Uani 1 2 d . . .
O6 O 0.3940(3) -0.15584(17) -0.30544(9) 0.0318(6) Uani 1 2 d . . .
O7 O -0.0075(3) 0.34572(16) 0.23396(9) 0.0295(6) Uani 1 2 d . . .
O8 O 0.1059(3) 0.12984(17) 0.27086(9) 0.0342(6) Uani 1 2 d . . .
O28 O -0.3875(3) 0.35635(15) 0.84554(9) 0.0271(5) Uani 1 2 d . . .
O29 O -0.4812(3) 0.61726(16) 0.80428(9) 0.0295(6) Uani 1 2 d . . .
O30 O -0.1094(3) 0.58159(18) 0.19815(9) 0.0309(6) Uani 1 2 d . . .
C1 C -0.4381(5) 0.5583(3) 0.87967(14) 0.0343(9) Uani 1 2 d . . .
C2 C -0.2092(4) 0.5301(2) 0.40452(13) 0.0184(7) Uani 1 2 d . . .
C3 C 0.4203(5) 0.0367(3) -0.26422(13) 0.0256(8) Uani 1 2 d . . .
C4 C -0.1285(4) 0.5243(2) 0.27290(13) 0.0222(7) Uani 1 2 d . . .
C5 C -0.4959(5) 0.4216(2) 0.89848(14) 0.0307(8) Uani 1 2 d . . .
C6 C 0.3108(4) -0.0248(2) -0.12134(13) 0.0207(7) Uani 1 2 d . . .
C7 C 0.4509(6) 0.0467(3) -0.39381(15) 0.0459(10) Uani 1 2 d . . .
C8 C -0.4201(4) 0.5448(2) 0.75363(13) 0.0238(8) Uani 1 2 d . . .
C11 C 0.5028(6) -0.0862(3) -0.37528(15) 0.0450(10) Uani 1 2 d . . .
C12 C 0.3797(5) -0.0856(2) -0.25089(13) 0.0262(8) Uani 1 2 d . . .
C13 C -0.2649(4) 0.4739(2) 0.55139(13) 0.0198(7) Uani 1 2 d . . .
C14 C 0.2085(4) 0.0556(2) 0.08186(13) 0.0216(7) Uani 1 2 d . . .
C15 C 0.1290(4) 0.0709(2) 0.21364(13) 0.0234(7) Uani 1 2 d . . .
C16 C 0.0851(4) -0.0596(2) 0.23149(13) 0.0228(7) Uani 1 2 d . . .
C18 C -0.3758(5) 0.4240(2) 0.77275(13) 0.0232(7) Uani 1 2 d . . .
C19 C 0.1634(4) -0.0727(2) 0.10066(13) 0.0192(7) Uani 1 2 d . . .
C20 C 0.2631(4) -0.0213(2) -0.04488(13) 0.0204(7) Uani 1 2 d . . .
C21 C -0.1641(4) 0.4029(2) 0.42462(12) 0.0187(7) Uani 1 2 d . . .
C22 C -0.3132(4) 0.4785(2) 0.62781(13) 0.0200(7) Uani 1 2 d . . .
C23 C -0.0760(4) 0.3965(2) 0.29244(13) 0.0226(7) Uani 1 2 d . . .
C24 C -0.0973(4) 0.3363(2) 0.36870(13) 0.0200(7) Uani 1 2 d . . .
C25 C -0.1924(5) 0.5901(2) 0.32803(14) 0.0212(7) Uani 1 2 d . . .
C26 C 0.0986(4) -0.1305(2) 0.17642(13) 0.0197(7) Uani 1 2 d . . .
C27 C 0.1923(5) 0.1274(3) 0.13804(14) 0.0241(8) Uani 1 2 d . . .
B2 B 0.0 0.5 0.0 0.051(2) Uani 1 1 d . . .
B10 B 0.0 0.0 0.5 0.059(2) Uani 1 1 d . . .
H1A H -0.505 0.59993 0.91766 0.0412 Uiso 1 2 calc R . .
H1B H -0.303 0.56659 0.8813 0.0412 Uiso 1 2 calc R . .
H5A H -0.47415 0.38515 0.95035 0.0368 Uiso 1 2 calc R . .
H5B H -0.6302 0.41301 0.89543 0.0368 Uiso 1 2 calc R . .
H7A H 0.5269 0.08776 -0.44107 0.0551 Uiso 1 2 calc R . .
H7B H 0.3185 0.05204 -0.40164 0.0551 Uiso 1 2 calc R . .
H11A H 0.4829 -0.12504 -0.41752 0.0540 Uiso 1 2 calc R . .
H11B H 0.63673 -0.09088 -0.36992 0.0540 Uiso 1 2 calc R . .
H37 H 0.058(4) -0.212(2) 0.1892(13) 0.018(7) Uiso 1 2 d . . .
H38 H 0.214(4) 0.205(3) 0.1258(15) 0.028(8) Uiso 1 2 d . . .
H39 H 0.047(6) -0.052(4) 0.332(2) 0.084(14) Uiso 1 2 d . . .
H40 H -0.067(5) 0.534(3) 0.171(2) 0.050(11) Uiso 1 2 d . . .
H41 H 0.047(6) 0.244(3) 0.2522(19) 0.084(14) Uiso 1 2 d . . .
H42 H -0.064(4) 0.257(2) 0.3811(13) 0.018(7) Uiso 1 2 d . . .
H43 H -0.227(4) 0.673(3) 0.3129(14) 0.027(7) Uiso 1 2 d . . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
S1 C8 1.731(2) yes . .
S1 C22 1.723(3) yes . .
S2 C13 1.726(3) yes . .
S2 C21 1.744(2) yes . .
S3 C3 1.728(3) yes . .
S3 C6 1.729(2) yes . .
S4 C2 1.734(3) yes . .
S4 C13 1.724(2) yes . .
S5 C18 1.725(3) yes . .
S5 C22 1.729(2) yes . .
S6 C14 1.734(2) yes . .
S6 C20 1.728(3) yes . .
S7 C6 1.725(3) yes . .
S7 C12 1.737(2) yes . .
S8 C19 1.736(3) yes . .
S8 C20 1.725(2) yes . .
F9 B2 1.595(4) yes . .
F17 F35 1.468(7) yes . 2_565
F17 F36 1.194(6) yes . 2_565
F17 B2 1.261(3) yes . .
F31 F32 1.516(6) yes . 2_556
F31 F34 1.602(6) yes . 2_556
F31 B10 1.472(4) yes . .
F32 F33 1.787(5) yes . 2_556
F32 F34 1.049(6) yes . 2_556
F32 B10 1.225(5) yes . .
F33 B10 1.629(4) yes . .
F34 B10 1.275(3) yes . .
F35 F36 1.532(6) yes . 2_565
F35 B2 1.426(5) yes . .
F36 B2 1.306(4) yes . .
O2 C3 1.357(3) yes . .
O2 C7 1.434(4) yes . .
O5 C16 1.357(3) yes . .
O6 C11 1.454(3) yes . .
O6 C12 1.360(3) yes . .
O7 C23 1.325(3) yes . .
O8 C15 1.316(3) yes . .
O28 C5 1.446(3) yes . .
O28 C18 1.359(3) yes . .
O29 C1 1.451(3) yes . .
O29 C8 1.355(3) yes . .
O30 C4 1.353(3) yes . .
C1 C5 1.510(4) yes . .
C2 C21 1.411(3) yes . .
C2 C25 1.389(3) yes . .
C3 C12 1.335(4) yes . .
C4 C23 1.430(4) yes . .
C4 C25 1.371(4) yes . .
C6 C20 1.382(3) yes . .
C7 C11 1.479(4) yes . .
C8 C18 1.343(4) yes . .
C13 C22 1.384(3) yes . .
C14 C19 1.403(3) yes . .
C14 C27 1.395(4) yes . .
C15 C16 1.424(4) yes . .
C15 C27 1.390(3) yes . .
C16 C26 1.373(4) yes . .
C19 C26 1.398(3) yes . .
C21 C24 1.393(4) yes . .
C23 C24 1.385(3) yes . .
O5 H39 0.92(5) no . .
O7 H41 1.17(4) no . .
O8 H41 1.31(4) no . .
O30 H40 0.81(4) no . .
C1 H1A 0.970 no . .
C1 H1B 0.970 no . .
C5 H5A 0.970 no . .
C5 H5B 0.970 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C24 H42 0.89(3) no . .
C25 H43 0.93(3) no . .
C26 H37 0.91(3) no . .
C27 H38 0.85(3) 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
C8 S1 C22 94.61(12) yes . . .
C13 S2 C21 95.62(11) yes . . .
C3 S3 C6 94.48(12) yes . . .
C2 S4 C13 95.85(12) yes . . .
C18 S5 C22 94.42(12) yes . . .
C14 S6 C20 95.96(11) yes . . .
C6 S7 C12 94.41(12) yes . . .
C19 S8 C20 95.79(12) yes . . .
F35 F17 F36 116.2(4) yes 2_565 . 2_565
F35 F17 B2 62.4(2) yes 2_565 . .
F36 F17 B2 64.2(2) yes 2_565 . .
F32 F31 F34 93.4(3) yes 2_556 . 2_556
F32 F31 B10 48.4(2) yes 2_556 . .
F34 F31 B10 48.77(19) yes 2_556 . .
F31 F32 F33 85.3(3) yes 2_556 . 2_556
F31 F32 F34 120.6(5) yes 2_556 . 2_556
F31 F32 B10 63.9(3) yes 2_556 . .
F33 F32 F34 100.9(4) yes 2_556 . 2_556
F33 F32 B10 62.2(2) yes 2_556 . .
F34 F32 B10 67.7(3) yes 2_556 . .
F32 F33 B10 41.72(17) yes 2_556 . .
F31 F34 F32 114.1(4) yes 2_556 . 2_556
F31 F34 B10 60.3(2) yes 2_556 . .
F32 F34 B10 62.8(3) yes 2_556 . .
F17 F35 F36 98.5(4) yes 2_565 . 2_565
F17 F35 B2 51.7(2) yes 2_565 . .
F36 F35 B2 52.2(2) yes 2_565 . .
F17 F36 F35 111.2(4) yes 2_565 . 2_565
F17 F36 B2 60.4(3) yes 2_565 . .
F35 F36 B2 59.7(2) yes 2_565 . .
C3 O2 C7 110.6(2) yes . . .
C11 O6 C12 109.3(2) yes . . .
C5 O28 C18 110.54(19) yes . . .
C1 O29 C8 109.5(2) yes . . .
O29 C1 C5 110.8(2) yes . . .
S4 C2 C21 116.15(17) yes . . .
S4 C2 C25 123.6(2) yes . . .
C21 C2 C25 120.2(2) yes . . .
S3 C3 O2 116.9(2) yes . . .
S3 C3 C12 117.61(18) yes . . .
O2 C3 C12 125.5(2) yes . . .
O30 C4 C23 118.7(2) yes . . .
O30 C4 C25 119.7(2) yes . . .
C23 C4 C25 121.6(2) yes . . .
O28 C5 C1 110.2(2) yes . . .
S3 C6 S7 116.22(14) yes . . .
S3 C6 C20 120.2(2) yes . . .
S7 C6 C20 123.54(18) yes . . .
O2 C7 C11 111.4(2) yes . . .
S1 C8 O29 118.13(17) yes . . .
S1 C8 C18 117.0(2) yes . . .
O29 C8 C18 124.8(2) yes . . .
O6 C11 C7 113.2(3) yes . . .
S7 C12 O6 117.92(17) yes . . .
S7 C12 C3 117.3(2) yes . . .
O6 C12 C3 124.8(2) yes . . .
S2 C13 S4 116.52(14) yes . . .
S2 C13 C22 122.15(18) yes . . .
S4 C13 C22 121.3(2) yes . . .
S6 C14 C19 115.89(19) yes . . .
S6 C14 C27 123.09(18) yes . . .
C19 C14 C27 121.0(2) yes . . .
O8 C15 C16 116.9(2) yes . . .
O8 C15 C27 124.5(2) yes . . .
C16 C15 C27 118.7(2) yes . . .
O5 C16 C15 117.5(2) yes . . .
O5 C16 C26 120.2(2) yes . . .
C15 C16 C26 122.3(2) yes . . .
S5 C18 O28 117.27(18) yes . . .
S5 C18 C8 117.71(18) yes . . .
O28 C18 C8 125.0(2) yes . . .
S8 C19 C14 116.27(17) yes . . .
S8 C19 C26 123.5(2) yes . . .
C14 C19 C26 120.2(2) yes . . .
S6 C20 S8 116.06(14) yes . . .
S6 C20 C6 120.23(17) yes . . .
S8 C20 C6 123.7(2) yes . . .
S2 C21 C2 115.80(18) yes . . .
S2 C21 C24 123.24(18) yes . . .
C2 C21 C24 120.9(2) yes . . .
S1 C22 S5 116.23(14) yes . . .
S1 C22 C13 122.41(18) yes . . .
S5 C22 C13 121.4(2) yes . . .
O7 C23 C4 115.49(19) yes . . .
O7 C23 C24 125.2(2) yes . . .
C4 C23 C24 119.3(2) yes . . .
C21 C24 C23 119.1(2) yes . . .
C2 C25 C4 118.9(2) yes . . .
C16 C26 C19 118.5(2) yes . . .
C14 C27 C15 119.4(2) yes . . .
F9 B2 F9 180.0(3) yes . . 2_565
F9 B2 F17 102.5(2) yes . . .
F9 B2 F17 77.5(2) yes . . 2_565
F9 B2 F35 96.5(2) yes . . .
F9 B2 F35 83.5(2) yes . . 2_565
F9 B2 F36 101.2(2) yes . . .
F9 B2 F36 78.8(2) yes . . 2_565
F9 B2 F17 77.5(2) yes 2_565 . .
F9 B2 F17 102.5(2) yes 2_565 . 2_565
F9 B2 F35 83.5(2) yes 2_565 . .
F9 B2 F35 96.5(2) yes 2_565 . 2_565
F9 B2 F36 78.8(2) yes 2_565 . .
F9 B2 F36 101.2(2) yes 2_565 . 2_565
F17 B2 F17 180.0(4) yes . . 2_565
F17 B2 F35 114.1(3) yes . . .
F17 B2 F35 65.9(3) yes . . 2_565
F17 B2 F36 124.6(3) yes . . .
F17 B2 F36 55.4(3) yes . . 2_565
F17 B2 F35 65.9(3) yes 2_565 . .
F17 B2 F35 114.1(3) yes 2_565 . 2_565
F17 B2 F36 55.4(3) yes 2_565 . .
F17 B2 F36 124.6(3) yes 2_565 . 2_565
F35 B2 F35 180.0(4) yes . . 2_565
F35 B2 F36 111.9(3) yes . . .
F35 B2 F36 68.1(3) yes . . 2_565
F35 B2 F36 68.1(3) yes 2_565 . .
F35 B2 F36 111.9(3) yes 2_565 . 2_565
F36 B2 F36 180.0(4) yes . . 2_565
F31 B10 F31 180.0(3) yes . . 2_556
F31 B10 F32 112.3(3) yes . . .
F31 B10 F32 67.7(3) yes . . 2_556
F31 B10 F33 92.8(2) yes . . .
F31 B10 F33 87.2(2) yes . . 2_556
F31 B10 F34 109.1(3) yes . . .
F31 B10 F34 70.9(3) yes . . 2_556
F31 B10 F32 67.7(3) yes 2_556 . .
F31 B10 F32 112.3(3) yes 2_556 . 2_556
F31 B10 F33 87.2(2) yes 2_556 . .
F31 B10 F33 92.8(2) yes 2_556 . 2_556
F31 B10 F34 70.9(3) yes 2_556 . .
F31 B10 F34 109.1(3) yes 2_556 . 2_556
F32 B10 F32 180.0(4) yes . . 2_556
F32 B10 F33 103.9(2) yes . . .
F32 B10 F33 76.1(2) yes . . 2_556
F32 B10 F34 130.4(3) yes . . .
F32 B10 F34 49.6(3) yes . . 2_556
F32 B10 F33 76.1(2) yes 2_556 . .
F32 B10 F33 103.9(2) yes 2_556 . 2_556
F32 B10 F34 49.6(3) yes 2_556 . .
F32 B10 F34 130.4(3) yes 2_556 . 2_556
F33 B10 F33 180.0(3) yes . . 2_556
F33 B10 F34 100.1(2) yes . . .
F33 B10 F34 79.9(2) yes . . 2_556
F33 B10 F34 79.9(2) yes 2_556 . .
F33 B10 F34 100.1(2) yes 2_556 . 2_556
F34 B10 F34 180.0(4) yes . . 2_556
C16 O5 H39 104(2) no . . .
C23 O7 H41 113.7(17) no . . .
C15 O8 H41 113.9(16) no . . .
C4 O30 H40 111(2) no . . .
O29 C1 H1A 109.487 no . . .
O29 C1 H1B 109.485 no . . .
C5 C1 H1A 109.485 no . . .
C5 C1 H1B 109.483 no . . .
H1A C1 H1B 108.074 no . . .
O28 C5 H5A 109.622 no . . .
O28 C5 H5B 109.613 no . . .
C1 C5 H5A 109.619 no . . .
C1 C5 H5B 109.623 no . . .
H5A C5 H5B 108.139 no . . .
O2 C7 H7A 109.348 no . . .
O2 C7 H7B 109.351 no . . .
C11 C7 H7A 109.333 no . . .
C11 C7 H7B 109.335 no . . .
H7A C7 H7B 107.969 no . . .
O6 C11 H11A 108.940 no . . .
O6 C11 H11B 108.928 no . . .
C7 C11 H11A 108.940 no . . .
C7 C11 H11B 108.935 no . . .
H11A C11 H11B 107.752 no . . .
C21 C24 H42 121.4(16) no . . .
C23 C24 H42 119.5(15) no . . .
C2 C25 H43 122.2(16) no . . .
C4 C25 H43 118.9(17) no . . .
C16 C26 H37 119.7(16) no . . .
C19 C26 H37 121.6(16) no . . .
C14 C27 H38 120.3(19) no . . .
C15 C27 H38 120.1(19) no . . .
O7 H41 O8 178(4) 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
C8 S1 C22 S5 -0.8(2) no . . . .
C8 S1 C22 C13 179.7(2) no . . . .
C22 S1 C8 O29 179.2(2) no . . . .
C22 S1 C8 C18 0.8(2) no . . . .
C13 S2 C21 C2 -0.7(2) no . . . .
C13 S2 C21 C24 177.5(2) no . . . .
C21 S2 C13 S4 -0.8(2) no . . . .
C21 S2 C13 C22 178.8(2) no . . . .
C3 S3 C6 S7 -0.6(2) no . . . .
C3 S3 C6 C20 179.7(2) no . . . .
C6 S3 C3 O2 178.4(2) no . . . .
C6 S3 C3 C12 -0.7(2) no . . . .
C2 S4 C13 S2 1.8(2) no . . . .
C2 S4 C13 C22 -177.9(2) no . . . .
C13 S4 C2 C21 -2.3(2) no . . . .
C13 S4 C2 C25 179.8(2) no . . . .
C18 S5 C22 S1 0.5(2) no . . . .
C18 S5 C22 C13 -179.9(2) no . . . .
C22 S5 C18 O28 -179.7(2) no . . . .
C22 S5 C18 C8 -0.0(2) no . . . .
C14 S6 C20 S8 1.4(2) no . . . .
C14 S6 C20 C6 -178.2(2) no . . . .
C20 S6 C14 C19 -2.0(2) no . . . .
C20 S6 C14 C27 -179.9(2) no . . . .
C6 S7 C12 O6 -179.7(2) no . . . .
C6 S7 C12 C3 -1.9(2) no . . . .
C12 S7 C6 S3 1.3(2) no . . . .
C12 S7 C6 C20 -179.0(2) no . . . .
C19 S8 C20 S6 -0.6(2) no . . . .
C19 S8 C20 C6 179.1(2) no . . . .
C20 S8 C19 C14 -0.9(2) no . . . .
C20 S8 C19 C26 178.1(2) no . . . .
F35 F17 F36 F35 -68.5(5) no 2_565 . 2_565 .
F35 F17 F36 B2 -35.8(4) no 2_565 . 2_565 .
F36 F17 F35 F36 61.3(5) no 2_565 . 2_565 .
F36 F17 F35 B2 36.5(4) no 2_565 . 2_565 .
F35 F17 B2 F9 76.9(2) no 2_565 . . .
F35 F17 B2 F9 -103.1(2) no 2_565 . . 2_565
F35 F17 B2 F35 180.0(2) no 2_565 . . .
F35 F17 B2 F35 -0.0(2) no 2_565 . . 2_565
F35 F17 B2 F36 -36.4(3) no 2_565 . . .
F35 F17 B2 F36 143.6(3) no 2_565 . . 2_565
B2 F17 F35 F36 24.9(2) no . . 2_565 .
B2 F17 F35 B2 0.0 no . . 2_565 .
F36 F17 B2 F9 -66.7(3) no 2_565 . . .
F36 F17 B2 F9 113.3(3) no 2_565 . . 2_565
F36 F17 B2 F35 36.4(4) no 2_565 . . .
F36 F17 B2 F35 -143.6(4) no 2_565 . . 2_565
F36 F17 B2 F36 180.0(3) no 2_565 . . .
F36 F17 B2 F36 -0.0(3) no 2_565 . . 2_565
B2 F17 F36 F35 -32.7(3) no . . 2_565 .
B2 F17 F36 B2 -0.0 no . . 2_565 .
F32 F31 F34 F32 -54.3(5) no 2_556 . 2_556 .
F32 F31 F34 B10 -20.6(2) no 2_556 . 2_556 .
F34 F31 F32 F33 -40.6(2) no 2_556 . 2_556 .
F34 F31 F32 F34 59.4(5) no 2_556 . 2_556 .
F34 F31 F32 B10 20.7(2) no 2_556 . 2_556 .
F32 F31 B10 F32 180.0(2) no 2_556 . . .
F32 F31 B10 F32 -0.0(2) no 2_556 . . 2_556
F32 F31 B10 F33 73.7(2) no 2_556 . . .
F32 F31 B10 F33 -106.3(2) no 2_556 . . 2_556
F32 F31 B10 F34 -28.0(2) no 2_556 . . .
F32 F31 B10 F34 152.0(2) no 2_556 . . 2_556
B10 F31 F32 F33 -61.25(16) no . . 2_556 .
B10 F31 F32 F34 38.7(3) no . . 2_556 .
B10 F31 F32 B10 0.0 no . . 2_556 .
F34 F31 B10 F32 28.0(2) no 2_556 . . .
F34 F31 B10 F32 -152.0(2) no 2_556 . . 2_556
F34 F31 B10 F33 -78.3(2) no 2_556 . . .
F34 F31 B10 F33 101.7(2) no 2_556 . . 2_556
F34 F31 B10 F34 -180.0(2) no 2_556 . . .
F34 F31 B10 F34 0.0(2) no 2_556 . . 2_556
B10 F31 F34 F32 -33.7(3) no . . 2_556 .
B10 F31 F34 B10 0.0 no . . 2_556 .
F31 F32 F33 B10 -62.9(2) no 2_556 . 2_556 .
F31 F32 F34 F31 70.2(6) no 2_556 . 2_556 .
F31 F32 F34 B10 37.4(4) no 2_556 . 2_556 .
F31 F32 B10 F31 180.00(14) no 2_556 . . .
F31 F32 B10 F31 0.00(14) no 2_556 . . 2_556
F31 F32 B10 F33 -81.06(17) no 2_556 . . .
F31 F32 B10 F33 98.94(17) no 2_556 . . 2_556
F31 F32 B10 F34 35.6(3) no 2_556 . . .
F31 F32 B10 F34 -144.4(3) no 2_556 . . 2_556
F33 F32 F34 F31 -20.8(5) no 2_556 . 2_556 .
F33 F32 F34 B10 -53.6(3) no 2_556 . 2_556 .
F34 F32 F33 B10 57.3(4) no 2_556 . 2_556 .
F33 F32 B10 F31 81.06(17) no 2_556 . . .
F33 F32 B10 F31 -98.94(17) no 2_556 . . 2_556
F33 F32 B10 F33 180.00(14) no 2_556 . . .
F33 F32 B10 F33 0.00(14) no 2_556 . . 2_556
F33 F32 B10 F34 -63.3(3) no 2_556 . . .
F33 F32 B10 F34 116.7(3) no 2_556 . . 2_556
B10 F32 F33 B10 0.0 no . . 2_556 .
F34 F32 B10 F31 -35.6(4) no 2_556 . . .
F34 F32 B10 F31 144.4(4) no 2_556 . . 2_556
F34 F32 B10 F33 63.3(4) no 2_556 . . .
F34 F32 B10 F33 -116.7(4) no 2_556 . . 2_556
F34 F32 B10 F34 180.0(3) no 2_556 . . .
F34 F32 B10 F34 0.0(3) no 2_556 . . 2_556
B10 F32 F34 F31 32.8(3) no . . 2_556 .
B10 F32 F34 B10 -0.0 no . . 2_556 .
F32 F33 B10 F31 -66.2(2) no 2_556 . . .
F32 F33 B10 F31 113.8(2) no 2_556 . . 2_556
F32 F33 B10 F32 -180.0(2) no 2_556 . . .
F32 F33 B10 F32 0.0(2) no 2_556 . . 2_556
F32 F33 B10 F34 43.7(2) no 2_556 . . .
F32 F33 B10 F34 -136.3(2) no 2_556 . . 2_556
F31 F34 B10 F31 180.00(16) no 2_556 . . .
F31 F34 B10 F31 -0.00(16) no 2_556 . . 2_556
F31 F34 B10 F32 -34.7(3) no 2_556 . . .
F31 F34 B10 F32 145.3(3) no 2_556 . . 2_556
F31 F34 B10 F33 83.47(18) no 2_556 . . .
F31 F34 B10 F33 -96.53(18) no 2_556 . . 2_556
F32 F34 B10 F31 34.7(4) no 2_556 . . .
F32 F34 B10 F31 -145.3(4) no 2_556 . . 2_556
F32 F34 B10 F32 -180.0(3) no 2_556 . . .
F32 F34 B10 F32 0.0(3) no 2_556 . . 2_556
F32 F34 B10 F33 -61.8(4) no 2_556 . . .
F32 F34 B10 F33 118.2(4) no 2_556 . . 2_556
F17 F35 F36 F17 57.6(4) no 2_565 . 2_565 .
F17 F35 F36 B2 24.7(2) no 2_565 . 2_565 .
F17 F35 B2 F9 -73.1(2) no 2_565 . . .
F17 F35 B2 F9 106.9(2) no 2_565 . . 2_565
F17 F35 B2 F17 180.0(2) no 2_565 . . .
F17 F35 B2 F17 -0.0(2) no 2_565 . . 2_565
F17 F35 B2 F36 31.7(3) no 2_565 . . .
F17 F35 B2 F36 -148.3(3) no 2_565 . . 2_565
F36 F35 B2 F9 75.1(2) no 2_565 . . .
F36 F35 B2 F9 -104.9(2) no 2_565 . . 2_565
F36 F35 B2 F17 -31.7(2) no 2_565 . . .
F36 F35 B2 F17 148.3(2) no 2_565 . . 2_565
F36 F35 B2 F36 180.00(19) no 2_565 . . .
F36 F35 B2 F36 0.00(19) no 2_565 . . 2_565
B2 F35 F36 F17 32.9(3) no . . 2_565 .
B2 F35 F36 B2 -0.0 no . . 2_565 .
F17 F36 B2 F9 66.1(3) no 2_565 . . .
F17 F36 B2 F9 -113.9(3) no 2_565 . . 2_565
F17 F36 B2 F17 -180.0(3) no 2_565 . . .
F17 F36 B2 F17 0.0(3) no 2_565 . . 2_565
F17 F36 B2 F35 -35.7(3) no 2_565 . . .
F17 F36 B2 F35 144.3(3) no 2_565 . . 2_565
F35 F36 B2 F9 -78.2(2) no 2_565 . . .
F35 F36 B2 F9 101.8(2) no 2_565 . . 2_565
F35 F36 B2 F17 35.7(3) no 2_565 . . .
F35 F36 B2 F17 -144.3(3) no 2_565 . . 2_565
F35 F36 B2 F35 -180.00(19) no 2_565 . . .
F35 F36 B2 F35 0.00(19) no 2_565 . . 2_565
C3 O2 C7 C11 -42.2(4) no . . . .
C7 O2 C3 S3 -164.6(2) no . . . .
C7 O2 C3 C12 14.4(4) no . . . .
C11 O6 C12 S7 -168.4(2) no . . . .
C11 O6 C12 C3 14.0(4) no . . . .
C12 O6 C11 C7 -42.7(3) no . . . .
C5 O28 C18 S5 -166.7(2) no . . . .
C5 O28 C18 C8 13.7(4) no . . . .
C18 O28 C5 C1 -43.5(3) no . . . .
C1 O29 C8 S1 -161.5(2) no . . . .
C1 O29 C8 C18 16.8(4) no . . . .
C8 O29 C1 C5 -46.9(3) no . . . .
O29 C1 C5 O28 63.2(3) no . . . .
S4 C2 C21 S2 2.1(3) no . . . .
S4 C2 C21 C24 -176.22(19) no . . . .
S4 C2 C25 C4 176.73(19) no . . . .
C21 C2 C25 C4 -1.1(4) no . . . .
C25 C2 C21 S2 -179.9(2) no . . . .
C25 C2 C21 C24 1.8(4) no . . . .
S3 C3 C12 S7 1.8(4) no . . . .
S3 C3 C12 O6 179.4(2) no . . . .
O2 C3 C12 S7 -177.2(2) no . . . .
O2 C3 C12 O6 0.4(5) no . . . .
O30 C4 C23 O7 1.6(4) no . . . .
O30 C4 C23 C24 -179.1(2) no . . . .
O30 C4 C25 C2 -179.3(2) no . . . .
C23 C4 C25 C2 -1.0(5) no . . . .
C25 C4 C23 O7 -176.7(3) no . . . .
C25 C4 C23 C24 2.6(4) no . . . .
S3 C6 C20 S6 1.8(4) no . . . .
S3 C6 C20 S8 -177.80(17) no . . . .
S7 C6 C20 S6 -177.81(17) no . . . .
S7 C6 C20 S8 2.6(4) no . . . .
O2 C7 C11 O6 59.7(4) no . . . .
S1 C8 C18 S5 -0.5(4) no . . . .
S1 C8 C18 O28 179.1(2) no . . . .
O29 C8 C18 S5 -178.9(2) no . . . .
O29 C8 C18 O28 0.7(5) no . . . .
S2 C13 C22 S1 -178.78(17) no . . . .
S2 C13 C22 S5 1.7(4) no . . . .
S4 C13 C22 S1 0.8(4) no . . . .
S4 C13 C22 S5 -178.66(17) no . . . .
S6 C14 C19 S8 2.0(3) no . . . .
S6 C14 C19 C26 -177.04(18) no . . . .
S6 C14 C27 C15 177.3(2) no . . . .
C19 C14 C27 C15 -0.5(4) no . . . .
C27 C14 C19 S8 179.9(2) no . . . .
C27 C14 C19 C26 0.9(4) no . . . .
O8 C15 C16 O5 1.2(4) no . . . .
O8 C15 C16 C26 178.2(2) no . . . .
O8 C15 C27 C14 -179.0(3) no . . . .
C16 C15 C27 C14 0.9(4) no . . . .
C27 C15 C16 O5 -178.7(3) no . . . .
C27 C15 C16 C26 -1.7(5) no . . . .
O5 C16 C26 C19 179.0(2) no . . . .
C15 C16 C26 C19 2.1(4) no . . . .
S8 C19 C26 C16 179.41(19) no . . . .
C14 C19 C26 C16 -1.6(4) no . . . .
S2 C21 C24 C23 -178.41(19) no . . . .
C2 C21 C24 C23 -0.2(4) no . . . .
O7 C23 C24 C21 177.4(3) no . . . .
C4 C23 C24 C21 -1.9(4) 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
S1 S4 3.2047(8) no . .
S2 S5 3.2029(8) no . .
S3 S6 3.1227(8) no . .
S7 S8 3.2924(8) no . .
O2 O6 2.899(3) no . .
O5 O8 2.645(3) no . .
O7 O30 2.650(3) no . .
O7 C15 3.231(3) no . .
O7 C27 3.422(3) no . .
O8 C23 3.260(3) no . .
O8 C24 3.348(3) no . .
O28 O29 2.896(2) no . .
C1 C18 2.643(4) no . .
C2 C23 2.791(4) no . .
C3 C11 2.633(4) no . .
C4 C21 2.762(3) no . .
C5 C8 2.665(3) no . .
C7 C12 2.666(3) no . .
C14 C16 2.758(3) no . .
C15 C19 2.800(4) no . .
C24 C25 2.826(4) no . .
C26 C27 2.824(4) no . .
S1 O6 3.097(2) no . 1_466
S1 C11 3.326(3) no . 1_466
S1 C23 3.553(3) no . 2_566
S1 C24 3.472(3) no . 2_566
S2 S4 3.3837(12) no . 2_566
S2 F31 3.124(4) no . 2_556
S2 F32 3.199(4) no . .
S2 F33 3.401(4) no . 2_556
S3 S5 3.5542(9) no . 1_654
S3 O28 3.327(2) no . 1_654
S3 C26 3.466(3) no . 2_555
S4 S2 3.3837(12) no . 2_566
S4 F33 3.382(4) no . 1_565
S4 C13 3.516(3) no . 2_466
S5 S3 3.5542(9) no . 1_456
S5 O2 3.262(2) no . 1_456
S5 O5 3.252(2) no . 2_556
S5 C4 3.467(3) no . 2_566
S5 C16 3.556(3) no . 2_556
S5 C25 3.493(3) no . 2_566
S5 C26 3.359(3) no . 2_556
S6 S8 3.3588(12) no . 2_555
S6 F9 3.162(4) no . 2_565
S7 F35 3.580(4) no . 1_545
S7 O7 3.496(2) no . 2_555
S7 O29 3.069(2) no . 1_644
S7 C15 3.374(3) no . 2_555
S7 C27 3.453(3) no . 2_555
S8 S6 3.3588(12) no . 2_555
S8 F9 3.599(4) no . 1_545
S8 F35 3.347(5) no . 1_545
S8 F36 3.357(4) no . 2_555
S8 O28 3.3379(18) no . 2_556
F9 S6 3.162(4) no . 2_565
F9 S8 3.599(4) no . 1_565
F9 C1 3.269(6) no . 1_554
F9 C5 3.165(5) no . 2_466
F9 C14 3.560(4) no . 2_565
F9 C27 3.228(4) no . 2_565
F17 O7 3.014(4) no . .
F17 O30 2.917(4) no . .
F17 C1 3.599(6) no . 2_466
F17 C5 3.491(6) no . 2_466
F31 S2 3.124(4) no . 2_556
F31 C7 3.181(6) no . 1_556
F31 C7 3.173(5) no . 2_655
F31 C11 3.263(6) no . 1_556
F31 C11 3.343(5) no . 2_655
F31 C21 3.577(4) no . 2_556
F31 C24 3.231(4) no . 2_556
F32 S2 3.199(4) no . .
F32 O5 2.812(5) no . 2_556
F32 O8 3.401(4) no . 2_556
F32 C7 3.532(7) no . 1_456
F32 C11 3.500(6) no . 1_456
F33 S2 3.401(4) no . 2_556
F33 S4 3.382(4) no . 1_545
F33 C7 3.417(5) no . 2_555
F33 C11 3.060(5) no . 1_456
F33 C24 3.295(4) no . 2_556
F34 O5 2.940(5) no . .
F34 O8 2.827(4) no . .
F34 C7 3.441(7) no . 2_555
F34 C24 3.385(5) no . .
F35 S7 3.580(4) no . 1_565
F35 S8 3.347(5) no . 1_565
F35 C1 3.111(6) no . 1_654
F35 C1 3.296(6) no . 2_566
F35 C5 3.192(6) no . 1_654
F35 C5 3.288(6) no . 2_566
F36 S8 3.357(4) no . 2_555
F36 O7 3.495(4) no . 2_565
F36 O28 3.536(5) no . 1_554
F36 O30 2.694(4) no . 2_565
F36 C1 3.388(6) no . 1_554
F36 C5 3.538(6) no . 1_554
O2 S5 3.262(2) no . 1_654
O2 O5 3.528(3) no . 2_555
O5 S5 3.252(2) no . 2_556
O5 F32 2.812(5) no . 2_556
O5 F34 2.940(5) no . .
O5 O2 3.528(3) no . 2_555
O5 C3 3.372(4) no . 2_555
O5 C25 3.522(3) no . 1_545
O6 S1 3.097(2) no . 1_644
O6 O7 3.396(3) no . 2_555
O6 O8 3.545(3) no . 2_555
O6 O29 3.048(2) no . 1_644
O6 C8 3.537(3) no . 1_644
O6 C23 3.429(4) no . 2_555
O6 C24 3.353(4) no . 2_555
O7 S7 3.496(2) no . 2_555
O7 F17 3.014(4) no . .
O7 F36 3.495(4) no . 2_565
O7 O6 3.396(3) no . 2_555
O7 O29 3.460(3) no . 2_566
O7 C1 3.570(4) no . 2_566
O7 C8 3.325(4) no . 2_566
O8 F32 3.401(4) no . 2_556
O8 F34 2.827(4) no . .
O8 O6 3.545(3) no . 2_555
O8 C11 3.539(5) no . 2_655
O8 C12 3.563(4) no . 2_555
O28 S3 3.327(2) no . 1_456
O28 S8 3.3379(18) no . 2_556
O28 F36 3.536(5) no . 1_556
O28 O30 3.552(3) no . 2_566
O28 C19 3.498(3) no . 2_556
O28 C26 3.257(3) no . 2_556
O29 S7 3.069(2) no . 1_466
O29 O6 3.048(2) no . 1_466
O29 O7 3.460(3) no . 2_566
O29 C12 3.383(3) no . 1_466
O30 F17 2.917(4) no . .
O30 F36 2.694(4) no . 2_565
O30 O28 3.552(3) no . 2_566
O30 C5 3.498(4) no . 2_466
O30 C8 3.554(4) no . 2_466
O30 C18 3.555(4) no . 2_566
O30 C26 3.412(3) no . 1_565
C1 F9 3.269(6) no . 1_556
C1 F17 3.599(6) no . 2_466
C1 F35 3.111(6) no . 1_456
C1 F35 3.296(6) no . 2_566
C1 F36 3.388(6) no . 1_556
C1 O7 3.570(4) no . 2_566
C2 C13 3.562(4) no . 2_566
C2 C22 3.525(4) no . 2_466
C3 O5 3.372(4) no . 2_555
C3 C15 3.575(4) no . 2_655
C3 C16 3.578(4) no . 2_555
C4 S5 3.467(3) no . 2_566
C4 C8 3.417(4) no . 2_466
C4 C18 3.589(4) no . 2_566
C5 F9 3.165(5) no . 2_466
C5 F17 3.491(6) no . 2_466
C5 F35 3.192(6) no . 1_456
C5 F35 3.288(6) no . 2_566
C5 F36 3.538(6) no . 1_556
C5 O30 3.498(4) no . 2_466
C6 C14 3.583(4) no . 2_655
C6 C19 3.526(4) no . 2_555
C6 C26 3.517(4) no . 2_555
C7 F31 3.181(6) no . 1_554
C7 F31 3.173(5) no . 2_655
C7 F32 3.532(7) no . 1_654
C7 F33 3.417(5) no . 2_555
C7 F34 3.441(7) no . 2_555
C8 O6 3.537(3) no . 1_466
C8 O7 3.325(4) no . 2_566
C8 O30 3.554(4) no . 2_466
C8 C4 3.417(4) no . 2_466
C8 C23 3.544(4) no . 2_566
C11 S1 3.326(3) no . 1_644
C11 F31 3.263(6) no . 1_554
C11 F31 3.343(5) no . 2_655
C11 F32 3.500(6) no . 1_654
C11 F33 3.060(5) no . 1_654
C11 O8 3.539(5) no . 2_655
C12 O8 3.563(4) no . 2_555
C12 O29 3.383(3) no . 1_644
C12 C15 3.597(4) no . 2_555
C13 S4 3.516(3) no . 2_466
C13 C2 3.562(4) no . 2_566
C13 C21 3.454(4) no . 2_566
C14 F9 3.560(4) no . 2_565
C14 C6 3.583(4) no . 2_655
C14 C20 3.541(4) no . 2_555
C15 S7 3.374(3) no . 2_555
C15 C3 3.575(4) no . 2_655
C15 C12 3.597(4) no . 2_555
C16 S5 3.556(3) no . 2_556
C16 C3 3.578(4) no . 2_555
C18 O30 3.555(4) no . 2_566
C18 C4 3.589(4) no . 2_566
C19 O28 3.498(3) no . 2_556
C19 C6 3.526(4) no . 2_555
C19 C20 3.409(4) no . 2_555
C20 C14 3.541(4) no . 2_555
C20 C19 3.409(4) no . 2_555
C21 F31 3.577(4) no . 2_556
C21 C13 3.454(4) no . 2_566
C21 C22 3.574(4) no . 2_566
C22 C2 3.525(4) no . 2_466
C22 C21 3.574(4) no . 2_566
C22 C24 3.575(4) no . 2_566
C22 C25 3.547(4) no . 2_466
C23 S1 3.553(3) no . 2_566
C23 O6 3.429(4) no . 2_555
C23 C8 3.544(4) no . 2_566
C24 S1 3.472(3) no . 2_566
C24 F31 3.231(4) no . 2_556
C24 F33 3.295(4) no . 2_556
C24 F34 3.385(5) no . .
C24 O6 3.353(4) no . 2_555
C24 C22 3.575(4) no . 2_566
C25 S5 3.493(3) no . 2_566
C25 O5 3.522(3) no . 1_565
C25 C22 3.547(4) no . 2_466
C26 S3 3.466(3) no . 2_555
C26 S5 3.359(3) no . 2_556
C26 O28 3.257(3) no . 2_556
C26 O30 3.412(3) no . 1_545
C26 C6 3.517(4) no . 2_555
C27 S7 3.453(3) no . 2_555
C27 F9 3.228(4) no . 2_565
S2 H42 2.90(3) no . .
S4 H43 2.92(3) no . .
S6 H38 2.86(3) no . .
S8 H37 2.92(2) no . .
O2 H11A 3.2324 no . .
O2 H11B 2.6147 no . .
O5 H37 2.54(3) no . .
O6 H7A 3.2715 no . .
O6 H7B 2.6615 no . .
O7 H38 3.00(3) no . .
O7 H40 2.21(3) no . .
O7 H42 2.61(2) no . .
O8 H38 2.58(3) no . .
O8 H39 2.08(4) no . .
O8 H42 2.79(3) no . .
O28 H1A 3.2543 no . .
O28 H1B 2.6053 no . .
O29 H5A 3.2663 no . .
O29 H5B 2.6202 no . .
O30 H43 2.52(3) no . .
C2 H42 3.25(3) no . .
C3 H7A 3.1083 no . .
C3 H7B 2.6426 no . .
C3 H11A 3.5518 no . .
C3 H11B 2.8676 no . .
C4 H41 3.38(4) no . .
C4 H42 3.24(2) no . .
C8 H1A 3.1152 no . .
C8 H1B 2.6027 no . .
C8 H5A 3.5859 no . .
C8 H5B 2.8853 no . .
C12 H7A 3.5810 no . .
C12 H7B 2.9087 no . .
C12 H11A 3.1097 no . .
C12 H11B 2.6348 no . .
C14 H37 3.26(2) no . .
C15 H37 3.26(3) no . .
C15 H39 2.28(4) no . .
C16 H38 3.19(3) no . .
C16 H41 3.42(4) no . .
C18 H1A 3.5716 no . .
C18 H1B 2.8368 no . .
C18 H5A 3.1223 no . .
C18 H5B 2.6445 no . .
C19 H38 3.20(3) no . .
C21 H43 3.28(3) no . .
C23 H40 2.38(3) no . .
C23 H43 3.28(3) no . .
C24 H41 2.60(4) no . .
C25 H40 3.03(4) no . .
C26 H39 3.07(4) no . .
C27 H41 2.72(4) no . .
H1A H5A 2.3190 no . .
H1A H5B 2.3625 no . .
H1B H5A 2.3611 no . .
H1B H5B 2.8287 no . .
H7A H11A 2.2943 no . .
H7A H11B 2.3015 no . .
H7B H11A 2.3055 no . .
H7B H11B 2.7986 no . .
H37 H39 3.39(5) no . .
H38 H41 2.54(5) no . .
H39 H41 3.26(5) no . .
H40 H41 3.36(5) no . .
H40 H43 3.30(5) no . .
H41 H42 2.38(4) no . .
S1 H11A 3.0910 no . 1_466
S1 H11B 3.1816 no . 1_466
S1 H42 3.47(3) no . 2_566
S2 H7A 3.3050 no . 1_456
S3 H37 3.38(3) no . 2_555
S3 H43 3.26(3) no . 2_565
S5 H37 2.96(3) no . 2_556
S5 H43 3.44(3) no . 2_466
S6 H5A 3.3282 no . 1_654
S6 H5B 3.3280 no . 1_654
S7 H1A 3.1424 no . 1_644
S7 H41 3.39(4) no . 2_555
S8 H5A 3.2521 no . 2_556
F9 H1A 3.1317 no . 1_554
F9 H1B 2.5547 no . 1_554
F9 H5A 2.9289 no . 2_466
F9 H5B 2.5518 no . 2_466
F9 H38 2.59(3) no . 2_565
F9 H40 3.38(4) no . .
F17 H1A 3.1622 no . 2_466
F17 H1B 2.7896 no . 2_566
F17 H5B 2.7385 no . 2_466
F17 H38 3.37(3) no . .
F17 H40 2.17(4) no . .
F31 H7A 3.3407 no . 1_556
F31 H7A 2.3705 no . 2_655
F31 H7B 2.5463 no . 1_556
F31 H11A 2.6760 no . 1_556
F31 H11A 3.3061 no . 2_655
F31 H11B 2.9712 no . 2_655
F31 H39 3.47(4) no . .
F31 H39 3.51(4) no . 2_556
F31 H42 2.53(2) no . 2_556
F32 H7A 2.9950 no . 1_456
F32 H7B 2.8754 no . 1_556
F32 H11B 2.7816 no . 1_456
F32 H39 2.10(4) no . 2_556
F32 H42 3.39(2) no . .
F32 H42 3.52(2) no . 2_556
F33 H7A 3.4500 no . 1_456
F33 H7A 3.3026 no . 2_555
F33 H7B 2.6597 no . 2_555
F33 H11A 2.7996 no . 1_456
F33 H11B 2.4664 no . 1_456
F33 H39 3.42(4) no . .
F33 H42 2.59(3) no . 2_556
F34 H7B 2.5384 no . 2_555
F34 H11A 3.5554 no . 2_555
F34 H11B 2.7275 no . 2_655
F34 H39 2.10(5) no . .
F34 H41 3.51(3) no . .
F34 H42 2.50(2) no . .
F35 H1A 2.3982 no . 1_654
F35 H1A 3.3657 no . 2_566
F35 H1B 2.7717 no . 2_566
F35 H5A 3.2102 no . 1_654
F35 H5A 2.6334 no . 2_566
F35 H5B 2.7687 no . 1_654
F35 H40 3.52(3) no . .
F35 H40 3.41(4) no . 2_565
F36 H1B 2.5815 no . 1_554
F36 H5A 3.2131 no . 1_554
F36 H5B 2.9066 no . 1_654
F36 H40 2.06(3) no . 2_565
O2 H39 3.42(5) no . 2_655
O2 H43 3.03(3) no . 2_565
O5 H7B 2.9253 no . 2_555
O5 H43 2.91(3) no . 1_545
O6 H41 3.24(4) no . 2_555
O6 H42 3.17(3) no . 2_555
O7 H1B 2.8431 no . 2_566
O8 H11B 2.6954 no . 2_655
O28 H37 2.89(3) no . 2_556
O28 H40 3.41(4) no . 2_566
O29 H38 3.26(3) no . 2_566
O29 H40 3.55(4) no . 2_466
O29 H41 3.38(4) no . 2_566
O30 H5B 2.6573 no . 2_466
O30 H37 2.52(3) no . 1_565
C1 H5A 3.2258 no . 2_467
C1 H38 3.02(3) no . 2_566
C3 H43 3.45(3) no . 2_565
C4 H37 3.17(2) no . 1_565
C5 H1A 3.2719 no . 2_467
C5 H40 3.50(4) no . 2_466
C7 H7A 3.5628 no . 2_654
C7 H11A 3.2994 no . 2_654
C7 H39 3.57(4) no . 2_555
C8 H41 3.50(4) no . 2_566
C11 H7A 3.3456 no . 2_654
C12 H41 3.51(4) no . 2_555
C15 H11B 3.5001 no . 2_655
C18 H37 3.27(3) no . 2_556
C18 H40 3.49(4) no . 2_566
C24 H11A 3.4948 no . 2_555
C25 H37 3.28(2) no . 1_565
C26 H43 3.52(2) no . 1_545
C27 H1B 3.3797 no . 2_566
B2 H1B 3.2118 no . 1_554
B2 H1B 3.2118 no . 2_566
B2 H5B 3.2787 no . 1_654
B2 H5B 3.2787 no . 2_466
B2 H40 3.16(4) no . .
B2 H40 3.16(4) no . 2_565
B10 H7A 3.5763 no . 1_456
B10 H7A 3.5763 no . 2_655
B10 H7B 3.1755 no . 1_556
B10 H7B 3.1755 no . 2_555
B10 H11B 3.2559 no . 1_456
B10 H11B 3.2559 no . 2_655
B10 H39 3.17(4) no . .
B10 H39 3.17(4) no . 2_556
B10 H42 3.23(2) no . .
B10 H42 3.23(2) no . 2_556
H1A S7 3.1424 no . 1_466
H1A F9 3.1317 no . 1_556
H1A F17 3.1622 no . 2_466
H1A F35 2.3982 no . 1_456
H1A F35 3.3657 no . 2_566
H1A C5 3.2719 no . 2_467
H1A H1A 3.3137 no . 2_467
H1A H5A 2.4007 no . 2_467
H1A H5B 3.5975 no . 2_467
H1A H38 2.8926 no . 2_566
H1B F9 2.5547 no . 1_556
H1B F17 2.7896 no . 2_566
H1B F35 2.7717 no . 2_566
H1B F36 2.5815 no . 1_556
H1B O7 2.8431 no . 2_566
H1B C27 3.3797 no . 2_566
H1B B2 3.2118 no . 1_556
H1B H5A 3.3683 no . 2_467
H1B H38 2.5501 no . 2_566
H1B H40 2.9633 no . 2_566
H1B H41 3.1965 no . 2_566
H5A S6 3.3282 no . 1_456
H5A S8 3.2521 no . 2_556
H5A F9 2.9289 no . 2_466
H5A F35 3.2102 no . 1_456
H5A F35 2.6334 no . 2_566
H5A F36 3.2131 no . 1_556
H5A C1 3.2258 no . 2_467
H5A H1A 2.4007 no . 2_467
H5A H1B 3.3683 no . 2_467
H5A H5A 3.3619 no . 2_467
H5B S6 3.3280 no . 1_456
H5B F9 2.5518 no . 2_466
H5B F17 2.7385 no . 2_466
H5B F35 2.7687 no . 1_456
H5B F36 2.9066 no . 1_456
H5B O30 2.6573 no . 2_466
H5B B2 3.2787 no . 1_456
H5B H1A 3.5975 no . 2_467
H5B H40 2.6052 no . 2_466
H7A S2 3.3050 no . 1_654
H7A F31 3.3407 no . 1_554
H7A F31 2.3705 no . 2_655
H7A F32 2.9950 no . 1_654
H7A F33 3.4500 no . 1_654
H7A F33 3.3026 no . 2_555
H7A C7 3.5628 no . 2_654
H7A C11 3.3456 no . 2_654
H7A B10 3.5763 no . 1_654
H7A H7A 3.1985 no . 2_654
H7A H7B 3.5351 no . 2_654
H7A H11A 2.5057 no . 2_654
H7B F31 2.5463 no . 1_554
H7B F32 2.8754 no . 1_554
H7B F33 2.6597 no . 2_555
H7B F34 2.5384 no . 2_555
H7B O5 2.9253 no . 2_555
H7B B10 3.1755 no . 1_554
H7B H7A 3.5351 no . 2_654
H7B H11A 3.3100 no . 2_654
H7B H39 2.7293 no . 2_555
H11A S1 3.0910 no . 1_644
H11A F31 2.6760 no . 1_554
H11A F31 3.3061 no . 2_655
H11A F33 2.7996 no . 1_654
H11A F34 3.5554 no . 2_555
H11A C7 3.2994 no . 2_654
H11A C24 3.4948 no . 2_555
H11A H7A 2.5057 no . 2_654
H11A H7B 3.3100 no . 2_654
H11A H11A 3.5853 no . 2_654
H11A H42 3.2383 no . 2_555
H11B S1 3.1816 no . 1_644
H11B F31 2.9712 no . 2_655
H11B F32 2.7816 no . 1_654
H11B F33 2.4664 no . 1_654
H11B F34 2.7275 no . 2_655
H11B O8 2.6954 no . 2_655
H11B C15 3.5001 no . 2_655
H11B B10 3.2559 no . 1_654
H11B H39 2.9724 no . 2_655
H11B H41 3.4843 no . 2_655
H11B H42 3.5345 no . 2_655
H37 S3 3.38(3) no . 2_555
H37 S5 2.96(3) no . 2_556
H37 O28 2.89(3) no . 2_556
H37 O30 2.52(3) no . 1_545
H37 C4 3.17(2) no . 1_545
H37 C18 3.27(3) no . 2_556
H37 C25 3.28(2) no . 1_545
H37 H40 3.01(5) no . 1_545
H37 H43 2.88(3) no . 1_545
H38 F9 2.59(3) no . 2_565
H38 F17 3.37(3) no . .
H38 O29 3.26(3) no . 2_566
H38 C1 3.02(3) no . 2_566
H38 H1A 2.8926 no . 2_566
H38 H1B 2.5501 no . 2_566
H39 F31 3.47(4) no . .
H39 F31 3.51(4) no . 2_556
H39 F32 2.10(4) no . 2_556
H39 F33 3.42(4) no . .
H39 F34 2.10(5) no . .
H39 O2 3.42(5) no . 2_655
H39 C7 3.57(4) no . 2_555
H39 B10 3.17(4) no . .
H39 H7B 2.7293 no . 2_555
H39 H11B 2.9724 no . 2_655
H40 F9 3.38(4) no . .
H40 F17 2.17(4) no . .
H40 F35 3.52(3) no . .
H40 F35 3.41(4) no . 2_565
H40 F36 2.06(3) no . 2_565
H40 O28 3.41(4) no . 2_566
H40 O29 3.55(4) no . 2_466
H40 C5 3.50(4) no . 2_466
H40 C18 3.49(4) no . 2_566
H40 B2 3.16(4) no . .
H40 H1B 2.9633 no . 2_566
H40 H5B 2.6052 no . 2_466
H40 H37 3.01(5) no . 1_565
H41 S7 3.39(4) no . 2_555
H41 F34 3.51(3) no . .
H41 O6 3.24(4) no . 2_555
H41 O29 3.38(4) no . 2_566
H41 C8 3.50(4) no . 2_566
H41 C12 3.51(4) no . 2_555
H41 H1B 3.1965 no . 2_566
H41 H11B 3.4843 no . 2_655
H42 S1 3.47(3) no . 2_566
H42 F31 2.53(2) no . 2_556
H42 F32 3.39(2) no . .
H42 F32 3.52(2) no . 2_556
H42 F33 2.59(3) no . 2_556
H42 F34 2.50(2) no . .
H42 O6 3.17(3) no . 2_555
H42 B10 3.23(2) no . .
H42 H11A 3.2383 no . 2_555
H42 H11B 3.5345 no . 2_655
H43 S3 3.26(3) no . 2_565
H43 S5 3.44(3) no . 2_466
H43 O2 3.03(3) no . 2_565
H43 O5 2.91(3) no . 1_565
H43 C3 3.45(3) no . 2_565
H43 C26 3.52(2) no . 1_565
H43 H37 2.88(3) no . 1_565

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H39 F32 . . 2_556 2.812(5) 0.92(5) 2.10(4) 133(3) no
O5 H39 F34 . . . 2.940(5) 0.92(5) 2.10(5) 150(3) no
O5 H39 O8 . . . 2.645(3) 0.92(5) 2.08(4) 118(3) no
O30 H40 F17 . . . 2.917(4) 0.81(4) 2.17(4) 153(4) no
O30 H40 F36 . . 2_565 2.694(4) 0.81(4) 2.06(3) 135(3) no
O30 H40 O7 . . . 2.650(3) 0.81(4) 2.21(3) 115(3) no

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 997837'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_20131027_Nutral

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

_chemical_formula_sum            'C12 H8 O4 S4'
_chemical_formula_moiety         'C12 H8 O4 S4'
_chemical_formula_weight         344.43
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_Int_Tables_number      20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X,-Y,-Z
3 -X,+Y,1/2-Z
4 -X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2+X,1/2-Y,-Z
7 1/2-X,1/2+Y,1/2-Z
8 1/2-X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   3.999(3)
_cell_length_b                   29.96(3)
_cell_length_c                   10.493(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1256.9(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1699
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      27.42
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       plete
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704.00
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      293
_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            4826
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_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             1440
_reflns_number_gt                1162
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1364
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         1440
_refine_ls_number_parameters     96
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0600P)²+0.7614P] 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         0.500
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  567 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.8(3)

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)
;
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)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 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
S1 S 0.3223(3) 0.22814(3) 0.62534(11) 0.0322(3) Uani 1.0 8 d . . .
S2 S 0.3174(3) 0.12071(3) 0.62528(11) 0.0333(3) Uani 1.0 8 d . . .
O2 O 0.3213(9) 0.03212(10) 0.6290(3) 0.0459(8) Uani 1.0 8 d . . .
O8 O 0.3547(11) 0.40107(10) 0.6361(4) 0.0478(10) Uani 1.0 8 d . . .
C2 C 0.5000 0.19712(18) 0.7500 0.0279(13) Uani 1.0 4 d . . .
C3 C 0.5000 0.15217(19) 0.7500 0.0299(14) Uani 1.0 4 d . . .
C4 C 0.4203(11) 0.28061(13) 0.6909(4) 0.0289(10) Uani 1.0 8 d . . .
C5 C 0.4256(12) 0.36031(13) 0.6904(4) 0.0320(11) Uani 1.0 8 d . . .
C6 C 0.4193(12) 0.06927(13) 0.6954(4) 0.0353(12) Uani 1.0 8 d . . .
C7 C 0.4938(16) -0.00674(14) 0.6782(5) 0.0545(15) Uani 1.0 8 d . . .
C9 C 0.3437(10) 0.32066(13) 0.6316(4) 0.0292(8) Uani 1.0 8 d . . .
H7A H 0.7199 -0.0073 0.6448 0.0654 Uiso 1.0 8 calc R . .
H7B H 0.3804 -0.0335 0.6491 0.0654 Uiso 1.0 8 calc R . .
H9 H 0.2379 0.3208 0.5527 0.0350 Uiso 1.0 8 calc R . .
H10 H 0.244(14) 0.395(2) 0.587(5) 0.05(2) Uiso 1.0 8 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_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
S1 C2 1.755(4) yes . .
S1 C4 1.760(5) yes . .
S2 C3 1.770(4) yes . .
S2 C6 1.756(5) yes . .
O2 C6 1.370(6) yes . .
O2 C7 1.448(6) yes . .
O8 C5 1.377(6) yes . .
C2 C3 1.347(8) yes . .
C4 C4 1.394(6) yes . 3_656
C4 C9 1.386(6) yes . .
C5 C5 1.385(6) yes . 3_656
C5 C9 1.378(6) yes . .
C6 C6 1.315(7) yes . 3_656
C7 C7 1.508(7) yes . 3_656
O8 H10 0.70(6) no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C9 H9 0.930 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
C2 S1 C4 95.2(2) yes . . .
C3 S2 C6 93.5(3) yes . . .
C6 O2 C7 109.6(4) yes . . .
S1 C2 S1 116.1(3) yes . . 3_656
S1 C2 C3 121.97(16) yes . . .
S1 C2 C3 121.97(16) yes 3_656 . .
S2 C3 S2 115.7(4) yes . . 3_656
S2 C3 C2 122.16(17) yes . . .
S2 C3 C2 122.16(17) yes 3_656 . .
S1 C4 C4 116.7(3) yes . . 3_656
S1 C4 C9 123.2(3) yes . . .
C4 C4 C9 120.0(4) yes 3_656 . .
O8 C5 C5 117.5(4) yes . . 3_656
O8 C5 C9 122.0(4) yes . . .
C5 C5 C9 120.4(4) yes 3_656 . .
S2 C6 O2 115.7(3) yes . . .
S2 C6 C6 118.6(4) yes . . 3_656
O2 C6 C6 125.7(4) yes . . 3_656
O2 C7 C7 111.8(4) yes . . 3_656
C4 C9 C5 119.5(4) yes . . .
C5 O8 H10 102(5) no . . .
O2 C7 H7A 109.252 no . . .
O2 C7 H7B 109.249 no . . .
C7 C7 H7A 109.250 no 3_656 . .
C7 C7 H7B 109.256 no 3_656 . .
H7A C7 H7B 107.929 no . . .
C4 C9 H9 120.248 no . . .
C5 C9 H9 120.257 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
C2 S1 C4 C4 -1.7(3) no . . . 3_656
C2 S1 C4 C9 178.9(3) no . . . .
C4 S1 C2 S1 0.51(15) no . . . 3_656
C4 S1 C2 C3 -179.49(14) no . . . .
C3 S2 C6 O2 179.9(3) no . . . .
C3 S2 C6 C6 -0.3(4) no . . . 3_656
C6 S2 C3 S2 0.08(17) no . . . 3_656
C6 S2 C3 C2 -179.92(16) no . . . .
C6 O2 C7 C7 42.7(5) no . . . 3_656
C7 O2 C6 S2 165.0(4) no . . . .
C7 O2 C6 C6 -14.8(6) no . . . 3_656
S1 C2 C3 S2 -0.65(5) no . . . .
S1 C2 C3 S2 179.35(5) no . . . 3_656
S1 C2 C3 S2 179.35(5) no 3_656 . . .
S1 C2 C3 S2 -0.65(5) no 3_656 . . 3_656
S1 C4 C4 S1 2.4(5) no . . 3_656 3_656
S1 C4 C4 C9 -178.2(3) no . . 3_656 3_656
S1 C4 C9 C5 179.2(3) no . . . .
C4 C4 C9 C5 -0.2(6) no 3_656 . . .
C9 C4 C4 S1 -178.2(3) no . . 3_656 3_656
C9 C4 C4 C9 1.2(6) no . . 3_656 3_656
O8 C5 C5 O8 -1.0(7) no . . 3_656 3_656
O8 C5 C5 C9 -179.1(4) no . . 3_656 3_656
O8 C5 C9 C4 -179.8(4) no . . . .
C5 C5 C9 C4 -1.9(7) no 3_656 . . .
C9 C5 C5 O8 -179.1(4) no . . 3_656 3_656
C9 C5 C5 C9 2.9(7) no . . 3_656 3_656
S2 C6 C6 S2 0.4(6) no . . 3_656 3_656
S2 C6 C6 O2 -179.8(3) no . . 3_656 3_656
O2 C6 C6 S2 -179.8(4) no . . 3_656 3_656
O2 C6 C6 O2 -0.0(8) no . . 3_656 3_656
O2 C7 C7 O2 -60.0(6) no . . 3_656 3_656

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
S1 S2 3.218(3) no . .
O2 O2 2.913(5) no . 3_656
O8 O8 2.657(6) no . 3_656
C2 C4 2.596(7) no . 3_656
C3 C6 2.569(7) no . 3_656
C4 C5 2.762(6) no . 3_656
C6 C7 2.658(7) no . 3_656
C9 C9 2.782(6) no . 3_656
S1 S1 3.554(3) no . 6_456
S1 S1 3.554(3) no . 6_556
S2 O8 3.372(5) no . 6_456
S2 O8 3.545(5) no . 6_556
O2 O2 3.322(5) no . 2_556
O2 C7 3.546(8) no . 1_455
O2 C7 3.383(7) no . 2_556
O8 S2 3.545(5) no . 6_456
O8 S2 3.372(5) no . 6_556
O8 C7 3.147(6) no . 5_455
C4 C4 3.582(7) no . 3_556
C6 C6 3.544(7) no . 3_556
C7 O2 3.546(8) no . 1_655
C7 O2 3.383(7) no . 2_556
C7 O8 3.147(6) no . 5_545
S1 H9 2.8975 no . .
O2 H7A 2.6555 no . 3_656
O2 H7B 3.2717 no . 3_656
O8 H9 2.6023 no . .
O8 H10 3.32(6) no . 3_656
C4 H9 3.2487 no . 3_656
C5 H9 3.2377 no . 3_656
C5 H10 2.88(6) no . 3_656
C6 H7A 2.6437 no . .
C6 H7A 2.8954 no . 3_656
C6 H7B 3.1202 no . .
C6 H7B 3.5749 no . 3_656
C9 H10 2.31(6) no . .
H7A H7A 2.8221 no . 3_656
H7A H7B 2.3345 no . 3_656
H7B H7B 2.3231 no . 3_656
H9 H10 2.2534 no . .
S1 H9 3.3313 no . 6_456
S1 H9 2.8976 no . 6_556
S2 H9 3.4539 no . 6_456
S2 H9 3.0638 no . 6_556
S2 H10 3.23(6) no . 6_456
S2 H10 2.85(6) no . 6_556
O2 H7A 2.6844 no . 1_455
O2 H7A 3.3692 no . 2_556
O2 H7B 2.9285 no . 2_556
O2 H10 3.57(6) no . 6_556
O8 H7A 2.7985 no . 5_455
O8 H7B 2.7311 no . 5_455
O8 H7B 2.8777 no . 5_555
O8 H7B 3.1311 no . 7_556
O8 H10 3.60(6) no . 1_655
C2 H9 3.3581 no . 6_556
C2 H9 3.3581 no . 8_555
C3 H9 3.4127 no . 6_556
C3 H9 3.4127 no . 8_555
C6 H10 3.41(6) no . 6_556
C7 H7A 3.1142 no . 1_455
C7 H7A 3.5332 no . 2_556
C7 H10 3.25(6) no . 5_545
H7A O2 2.6844 no . 1_655
H7A O2 3.3692 no . 2_556
H7A O8 2.7985 no . 5_545
H7A C7 3.1142 no . 1_655
H7A C7 3.5332 no . 2_556
H7A H7A 3.0709 no . 2_556
H7A H7A 3.1443 no . 3_756
H7A H7B 2.7554 no . 1_655
H7A H7B 3.5848 no . 2_556
H7A H10 2.9896 no . 5_545
H7B O2 2.9285 no . 2_556
H7B O8 2.8777 no . 5_445
H7B O8 2.7311 no . 5_545
H7B O8 3.1311 no . 7_546
H7B H7A 2.7554 no . 1_455
H7B H7A 3.5848 no . 2_556
H7B H10 3.3897 no . 5_445
H7B H10 2.6688 no . 5_545
H7B H10 3.5342 no . 7_546
H9 S1 2.8976 no . 6_456
H9 S1 3.3313 no . 6_556
H9 S2 3.0638 no . 6_456
H9 S2 3.4539 no . 6_556
H9 C2 3.3581 no . 6_456
H9 C3 3.4127 no . 6_456
H10 S2 2.85(6) no . 6_456
H10 S2 3.23(6) no . 6_556
H10 O2 3.57(6) no . 6_456
H10 O8 3.60(6) no . 1_455
H10 C6 3.41(6) no . 6_456
H10 C7 3.25(6) no . 5_455
H10 H7A 2.9896 no . 5_455
H10 H7B 2.6688 no . 5_455
H10 H7B 3.3897 no . 5_555
H10 H7B 3.5342 no . 7_556

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 997838'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_proc3

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

_chemical_formula_sum            'C24 H15 B F4 O8 S8'
_chemical_formula_moiety         'C24 H15 B F4 O8 S8'
_chemical_formula_weight         774.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.2453(4)
_cell_length_b                   9.7714(5)
_cell_length_c                   10.8976(6)
_cell_angle_alpha                66.6688(13)
_cell_angle_beta                 85.6578(18)
_cell_angle_gamma                79.0863(19)
_cell_volume                     695.62(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4412
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      45.69
_cell_measurement_temperature    270
#------------------------------------------------------------------------------
_exptl_crystal_description       plete
_exptl_crystal_colour            brack
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      270
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_measurement_device_type  ?
_diffrn_reflns_number            3317
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_theta_max         45.570
_diffrn_reflns_theta_min         2.864
_diffrn_reflns_theta_full        45.570
_diffrn_measured_fraction_theta_max 0.578
_diffrn_measured_fraction_theta_full 0.578
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_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             2452
_reflns_number_gt                2102
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1314
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2452
_refine_ls_number_parameters     232
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0875P)²+0.2596P] 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         0.40
_refine_diff_density_min         -0.37
_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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37431(13) 0.68678(6) 0.78843(6) 0.0455(3) Uani 1 2 d . . .
S2 S 0.26342(12) 1.03983(7) 0.60122(6) 0.0441(3) Uani 1 2 d . . .
S3 S 0.32114(13) 0.61065(7) 0.56081(6) 0.0456(3) Uani 1 2 d . . .
S4 S 0.21402(12) 0.96119(6) 0.37479(5) 0.0410(3) Uani 1 2 d . . .
F10 F -0.1283(10) 0.9808(5) -0.0797(5) 0.101(2) Uani 0.5 2 d . . .
F11 F 0.1643(13) 0.9552(14) -0.0681(9) 0.188(4) Uani 0.5 2 d . . .
F17 F -0.0024(14) 0.8933(9) 0.1140(6) 0.145(3) Uani 0.5 2 d . . .
F18 F -0.0339(17) 1.1399(6) -0.0254(11) 0.163(4) Uani 0.5 2 d . . .
O2 O 0.0339(3) 1.53315(18) 0.09246(17) 0.0515(7) Uani 1 2 d . . .
O13 O 0.4582(4) 0.3937(2) 0.93992(17) 0.0506(6) Uani 1 2 d . . .
O14 O 0.4050(4) 0.3205(2) 0.71430(18) 0.0516(7) Uani 1 2 d . . .
O25 O 0.0964(4) 1.59906(19) 0.2965(2) 0.0592(7) Uani 1 2 d . . .
C1 C 0.4112(5) 0.4968(3) 0.8152(2) 0.0392(8) Uani 1 2 d . . .
C2 C 0.2728(4) 0.9010(3) 0.5410(2) 0.0370(8) Uani 1 2 d . . .
C3 C 0.2054(4) 1.1904(3) 0.4508(2) 0.0354(7) Uani 1 2 d . . .
C4 C 0.1764(4) 1.1536(2) 0.3424(2) 0.0326(7) Uani 1 2 d . . .
C5 C 0.3184(4) 0.7487(2) 0.6220(2) 0.0350(7) Uani 1 2 d . . .
C6 C 0.3857(5) 0.4630(3) 0.7108(2) 0.0399(8) Uani 1 2 d . . .
C7 C 0.4373(8) 0.2473(3) 0.9509(3) 0.0892(17) Uani 1 2 d . . .
C8 C 0.4848(7) 0.2114(3) 0.8369(3) 0.0783(14) Uani 1 2 d . . .
C9 C 0.1239(5) 1.4519(3) 0.3133(2) 0.0396(8) Uani 1 2 d . . .
C12 C 0.0909(4) 1.4172(3) 0.2026(2) 0.0366(7) Uani 1 2 d . . .
C15 C 0.1780(5) 1.3413(3) 0.4355(2) 0.0401(8) Uani 1 2 d . . .
C16 C 0.1172(5) 1.2660(3) 0.2184(2) 0.0372(8) Uani 1 2 d . . .
B19 B 0.0 1.0 0.0 0.071(2) Uani 1 1 d . . .
H7A H 0.51414 0.17283 1.02507 0.1070 Uiso 1 2 calc R . .
H7B H 0.30744 0.23625 0.9738 0.1070 Uiso 1 2 calc R . .
H8A H 0.62054 0.19658 0.82746 0.0940 Uiso 1 2 calc R . .
H8B H 0.44603 0.11603 0.85314 0.0940 Uiso 1 2 calc R . .
H20 H 0.0 1.5 0.0 0.10(2) Uiso 1 1 d . . .
H21 H 0.097(4) 1.242(3) 0.149(3) 0.040(7) Uiso 1 2 d . . .
H22 H 0.07 1.647 0.217 0.0690 Uiso 1 2 calc . . .
H23 H 0.200(5) 1.367(3) 0.507(3) 0.049(8) Uiso 1 2 d . . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
S1 C1 1.731(3) yes . .
S1 C5 1.723(2) yes . .
S2 C2 1.714(3) yes . .
S2 C3 1.7291(19) yes . .
S3 C5 1.722(3) yes . .
S3 C6 1.722(2) yes . .
S4 C2 1.728(2) yes . .
S4 C4 1.740(2) yes . .
F10 F17 1.604(12) yes . 2_575
F10 F18 1.641(11) yes . 2_575
F10 B19 1.404(7) yes . .
F11 F17 1.631(13) yes . 2_575
F11 F18 1.494(14) yes . 2_575
F11 B19 1.444(10) yes . .
F17 F18 1.134(15) yes . 2_575
F17 B19 1.268(6) yes . .
F18 B19 1.261(6) yes . .
O2 C12 1.309(2) yes . .
O13 C1 1.355(3) yes . .
O13 C7 1.423(4) yes . .
O14 C6 1.358(3) yes . .
O14 C8 1.419(3) yes . .
O25 C9 1.353(3) yes . .
C1 C6 1.338(4) yes . .
C2 C5 1.385(3) yes . .
C3 C4 1.403(4) yes . .
C3 C15 1.392(4) yes . .
C4 C16 1.397(3) yes . .
C7 C8 1.421(5) yes . .
C9 C12 1.424(4) yes . .
C9 C15 1.368(3) yes . .
C12 C16 1.395(4) yes . .
O2 H20 1.227(2) no . .
O25 H22 0.8224(19) no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C15 H23 0.94(4) no . .
C16 H21 0.90(3) 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
C1 S1 C5 94.41(12) yes . . .
C2 S2 C3 96.03(12) yes . . .
C5 S3 C6 94.39(12) yes . . .
C2 S4 C4 95.66(12) yes . . .
F17 F10 F18 88.3(6) yes 2_575 . 2_575
F17 F10 B19 49.3(3) yes 2_575 . .
F18 F10 B19 48.1(4) yes 2_575 . .
F17 F11 F18 92.5(7) yes 2_575 . 2_575
F17 F11 B19 48.2(4) yes 2_575 . .
F18 F11 B19 50.8(4) yes 2_575 . .
F10 F17 F11 80.7(6) yes 2_575 . 2_575
F10 F17 F18 99.1(8) yes 2_575 . 2_575
F10 F17 B19 57.1(4) yes 2_575 . .
F11 F17 F18 108.5(7) yes 2_575 . 2_575
F11 F17 B19 58.1(4) yes 2_575 . .
F18 F17 B19 63.0(4) yes 2_575 . .
F10 F18 F11 83.7(5) yes 2_575 . 2_575
F10 F18 F17 99.4(7) yes 2_575 . 2_575
F10 F18 B19 56.0(4) yes 2_575 . .
F11 F18 F17 110.9(10) yes 2_575 . 2_575
F11 F18 B19 62.6(6) yes 2_575 . .
F17 F18 B19 63.7(6) yes 2_575 . .
C1 O13 C7 110.0(2) yes . . .
C6 O14 C8 111.2(3) yes . . .
S1 C1 O13 118.2(2) yes . . .
S1 C1 C6 117.02(15) yes . . .
O13 C1 C6 124.8(2) yes . . .
S2 C2 S4 116.25(12) yes . . .
S2 C2 C5 122.02(19) yes . . .
S4 C2 C5 121.7(2) yes . . .
S2 C3 C4 116.26(18) yes . . .
S2 C3 C15 123.5(2) yes . . .
C4 C3 C15 120.17(19) yes . . .
S4 C4 C3 115.68(14) yes . . .
S4 C4 C16 123.1(2) yes . . .
C3 C4 C16 121.2(2) yes . . .
S1 C5 S3 116.36(11) yes . . .
S1 C5 C2 122.3(2) yes . . .
S3 C5 C2 121.37(19) yes . . .
S3 C6 O14 117.2(2) yes . . .
S3 C6 C1 117.81(18) yes . . .
O14 C6 C1 124.97(19) yes . . .
O13 C7 C8 117.1(3) yes . . .
O14 C8 C7 115.8(3) yes . . .
O25 C9 C12 118.3(2) yes . . .
O25 C9 C15 119.7(3) yes . . .
C12 C9 C15 122.0(2) yes . . .
O2 C12 C9 116.0(2) yes . . .
O2 C12 C16 125.0(3) yes . . .
C9 C12 C16 119.02(19) yes . . .
C3 C15 C9 118.8(3) yes . . .
C4 C16 C12 118.8(3) yes . . .
F10 B19 F10 180.0(4) yes . . 2_575
F10 B19 F11 94.7(5) yes . . .
F10 B19 F11 85.3(5) yes . . 2_575
F10 B19 F17 106.4(5) yes . . .
F10 B19 F17 73.6(5) yes . . 2_575
F10 B19 F18 104.2(6) yes . . .
F10 B19 F18 75.8(6) yes . . 2_575
F10 B19 F11 85.3(5) yes 2_575 . .
F10 B19 F11 94.7(5) yes 2_575 . 2_575
F10 B19 F17 73.6(5) yes 2_575 . .
F10 B19 F17 106.4(5) yes 2_575 . 2_575
F10 B19 F18 75.8(6) yes 2_575 . .
F10 B19 F18 104.2(6) yes 2_575 . 2_575
F11 B19 F11 180.0(9) yes . . 2_575
F11 B19 F17 106.4(5) yes . . .
F11 B19 F17 73.6(5) yes . . 2_575
F11 B19 F18 113.4(7) yes . . .
F11 B19 F18 66.6(7) yes . . 2_575
F11 B19 F17 73.6(5) yes 2_575 . .
F11 B19 F17 106.4(5) yes 2_575 . 2_575
F11 B19 F18 66.6(7) yes 2_575 . .
F11 B19 F18 113.4(7) yes 2_575 . 2_575
F17 B19 F17 180.0(9) yes . . 2_575
F17 B19 F18 126.7(7) yes . . .
F17 B19 F18 53.3(7) yes . . 2_575
F17 B19 F18 53.3(7) yes 2_575 . .
F17 B19 F18 126.7(7) yes 2_575 . 2_575
F18 B19 F18 180.0(11) yes . . 2_575
C12 O2 H20 114.69(19) no . . .
C9 O25 H22 105.1(2) no . . .
O13 C7 H7A 108.026 no . . .
O13 C7 H7B 108.028 no . . .
C8 C7 H7A 108.030 no . . .
C8 C7 H7B 108.027 no . . .
H7A C7 H7B 107.259 no . . .
O14 C8 H8A 108.341 no . . .
O14 C8 H8B 108.339 no . . .
C7 C8 H8A 108.338 no . . .
C7 C8 H8B 108.340 no . . .
H8A C8 H8B 107.430 no . . .
C3 C15 H23 120.7(16) no . . .
C9 C15 H23 120.4(16) no . . .
C4 C16 H21 120.9(15) no . . .
C12 C16 H21 120.3(15) no . . .
O2 H20 O2 180.00(18) no . . 2_585

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
C1 S1 C5 S3 0.4(2) no . . . .
C1 S1 C5 C2 -179.8(2) no . . . .
C5 S1 C1 O13 -178.8(2) no . . . .
C5 S1 C1 C6 -0.6(3) no . . . .
C2 S2 C3 C4 3.5(2) no . . . .
C2 S2 C3 C15 -179.8(2) no . . . .
C3 S2 C2 S4 -3.1(2) no . . . .
C3 S2 C2 C5 179.1(2) no . . . .
C5 S3 C6 O14 179.1(2) no . . . .
C5 S3 C6 C1 -0.2(3) no . . . .
C6 S3 C5 S1 -0.2(2) no . . . .
C6 S3 C5 C2 -180.0(2) no . . . .
C2 S4 C4 C3 0.5(2) no . . . .
C2 S4 C4 C16 -178.1(2) no . . . .
C4 S4 C2 S2 1.9(2) no . . . .
C4 S4 C2 C5 179.7(2) no . . . .
F17 F10 F18 F11 -29.1(5) no 2_575 . 2_575 .
F17 F10 F18 F17 81.1(7) no 2_575 . 2_575 .
F17 F10 F18 B19 31.9(5) no 2_575 . 2_575 .
F18 F10 F17 F11 26.7(5) no 2_575 . 2_575 .
F18 F10 F17 F18 -80.7(6) no 2_575 . 2_575 .
F18 F10 F17 B19 -31.3(5) no 2_575 . 2_575 .
F17 F10 B19 F11 -71.4(4) no 2_575 . . .
F17 F10 B19 F11 108.6(4) no 2_575 . . 2_575
F17 F10 B19 F17 180.0(4) no 2_575 . . .
F17 F10 B19 F17 -0.0(4) no 2_575 . . 2_575
F17 F10 B19 F18 44.1(4) no 2_575 . . .
F17 F10 B19 F18 -135.9(4) no 2_575 . . 2_575
B19 F10 F17 F11 57.9(3) no . . 2_575 .
B19 F10 F17 F18 -49.5(3) no . . 2_575 .
B19 F10 F17 B19 -0.0 no . . 2_575 .
F18 F10 B19 F11 64.5(5) no 2_575 . . .
F18 F10 B19 F11 -115.5(5) no 2_575 . . 2_575
F18 F10 B19 F17 -44.1(6) no 2_575 . . .
F18 F10 B19 F17 135.9(6) no 2_575 . . 2_575
F18 F10 B19 F18 180.0(5) no 2_575 . . .
F18 F10 B19 F18 -0.0(5) no 2_575 . . 2_575
B19 F10 F18 F11 -61.0(4) no . . 2_575 .
B19 F10 F18 F17 49.2(5) no . . 2_575 .
B19 F10 F18 B19 -0.0 no . . 2_575 .
F17 F11 F18 F10 28.6(6) no 2_575 . 2_575 .
F17 F11 F18 F17 -69.1(9) no 2_575 . 2_575 .
F17 F11 F18 B19 -26.2(6) no 2_575 . 2_575 .
F18 F11 F17 F10 -29.6(7) no 2_575 . 2_575 .
F18 F11 F17 F18 67.0(10) no 2_575 . 2_575 .
F18 F11 F17 B19 27.3(6) no 2_575 . 2_575 .
F17 F11 B19 F10 71.3(5) no 2_575 . . .
F17 F11 B19 F10 -108.7(5) no 2_575 . . 2_575
F17 F11 B19 F17 -180.0(5) no 2_575 . . .
F17 F11 B19 F17 0.0(5) no 2_575 . . 2_575
F17 F11 B19 F18 -36.3(6) no 2_575 . . .
F17 F11 B19 F18 143.7(6) no 2_575 . . 2_575
B19 F11 F17 F10 -56.9(4) no . . 2_575 .
B19 F11 F17 F18 39.6(6) no . . 2_575 .
B19 F11 F17 B19 0.0 no . . 2_575 .
F18 F11 B19 F10 -72.3(6) no 2_575 . . .
F18 F11 B19 F10 107.7(6) no 2_575 . . 2_575
F18 F11 B19 F17 36.3(7) no 2_575 . . .
F18 F11 B19 F17 -143.7(7) no 2_575 . . 2_575
F18 F11 B19 F18 180.0(6) no 2_575 . . .
F18 F11 B19 F18 0.0(6) no 2_575 . . 2_575
B19 F11 F18 F10 54.8(3) no . . 2_575 .
B19 F11 F18 F17 -42.9(5) no . . 2_575 .
B19 F11 F18 B19 0.0 no . . 2_575 .
F10 F17 F18 F10 -90.2(7) no 2_575 . 2_575 .
F10 F17 F18 F11 -3.4(8) no 2_575 . 2_575 .
F10 F17 F18 B19 -45.7(5) no 2_575 . 2_575 .
F10 F17 B19 F10 -180.0(3) no 2_575 . . .
F10 F17 B19 F10 0.0(3) no 2_575 . . 2_575
F10 F17 B19 F11 79.9(3) no 2_575 . . .
F10 F17 B19 F11 -100.1(3) no 2_575 . . 2_575
F10 F17 B19 F18 -57.4(5) no 2_575 . . .
F10 F17 B19 F18 122.6(5) no 2_575 . . 2_575
F11 F17 F18 F10 -7.1(10) no 2_575 . 2_575 .
F11 F17 F18 F11 79.8(11) no 2_575 . 2_575 .
F11 F17 F18 B19 37.4(7) no 2_575 . 2_575 .
F11 F17 B19 F10 -79.9(6) no 2_575 . . .
F11 F17 B19 F10 100.1(6) no 2_575 . . 2_575
F11 F17 B19 F11 180.0(6) no 2_575 . . .
F11 F17 B19 F11 0.0(6) no 2_575 . . 2_575
F11 F17 B19 F18 42.7(7) no 2_575 . . .
F11 F17 B19 F18 -137.3(7) no 2_575 . . 2_575
F18 F17 B19 F10 57.4(8) no 2_575 . . .
F18 F17 B19 F10 -122.6(8) no 2_575 . . 2_575
F18 F17 B19 F11 -42.7(8) no 2_575 . . .
F18 F17 B19 F11 137.3(8) no 2_575 . . 2_575
F18 F17 B19 F18 180.0(7) no 2_575 . . .
F18 F17 B19 F18 0.0(7) no 2_575 . . 2_575
B19 F17 F18 F10 -44.5(4) no . . 2_575 .
B19 F17 F18 F11 42.4(5) no . . 2_575 .
B19 F17 F18 B19 -0.0 no . . 2_575 .
F10 F18 B19 F10 -180.0(3) no 2_575 . . .
F10 F18 B19 F10 0.0(3) no 2_575 . . 2_575
F10 F18 B19 F11 -78.4(4) no 2_575 . . .
F10 F18 B19 F11 101.6(4) no 2_575 . . 2_575
F10 F18 B19 F17 56.4(6) no 2_575 . . .
F10 F18 B19 F17 -123.6(6) no 2_575 . . 2_575
F11 F18 B19 F10 78.4(5) no 2_575 . . .
F11 F18 B19 F10 -101.6(5) no 2_575 . . 2_575
F11 F18 B19 F11 -180.0(4) no 2_575 . . .
F11 F18 B19 F11 -0.0(4) no 2_575 . . 2_575
F11 F18 B19 F17 -45.2(8) no 2_575 . . .
F11 F18 B19 F17 134.8(8) no 2_575 . . 2_575
F17 F18 B19 F10 -56.4(8) no 2_575 . . .
F17 F18 B19 F10 123.6(8) no 2_575 . . 2_575
F17 F18 B19 F11 45.2(9) no 2_575 . . .
F17 F18 B19 F11 -134.8(9) no 2_575 . . 2_575
F17 F18 B19 F17 -180.0(6) no 2_575 . . .
F17 F18 B19 F17 0.0(6) no 2_575 . . 2_575
C1 O13 C7 C8 36.4(5) no . . . .
C7 O13 C1 S1 165.7(3) no . . . .
C7 O13 C1 C6 -12.4(5) no . . . .
C6 O14 C8 C7 32.9(5) no . . . .
C8 O14 C6 S3 171.3(3) no . . . .
C8 O14 C6 C1 -9.4(4) no . . . .
S1 C1 C6 S3 0.6(4) no . . . .
S1 C1 C6 O14 -178.8(2) no . . . .
O13 C1 C6 S3 178.6(3) no . . . .
O13 C1 C6 O14 -0.7(5) no . . . .
S2 C2 C5 S1 -1.5(4) no . . . .
S2 C2 C5 S3 178.28(17) no . . . .
S4 C2 C5 S1 -179.13(17) no . . . .
S4 C2 C5 S3 0.6(4) no . . . .
S2 C3 C4 S4 -2.8(3) no . . . .
S2 C3 C4 C16 175.84(19) no . . . .
S2 C3 C15 C9 -177.0(2) no . . . .
C4 C3 C15 C9 -0.5(5) no . . . .
C15 C3 C4 S4 -179.6(2) no . . . .
C15 C3 C4 C16 -1.0(4) no . . . .
S4 C4 C16 C12 179.96(19) no . . . .
C3 C4 C16 C12 1.4(4) no . . . .
O13 C7 C8 O14 -49.4(6) no . . . .
O25 C9 C12 O2 -0.7(4) no . . . .
O25 C9 C12 C16 -179.5(2) no . . . .
O25 C9 C15 C3 179.9(3) no . . . .
C12 C9 C15 C3 1.4(5) no . . . .
C15 C9 C12 O2 177.9(3) no . . . .
C15 C9 C12 C16 -1.0(5) no . . . .
O2 C12 C16 C4 -179.2(3) no . . . .
C9 C12 C16 C4 -0.4(4) 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
S1 S2 3.2144(8) no . .
S3 S4 3.1900(7) no . .
O2 O25 2.638(3) no . .
O2 C12 3.229(3) no . 2_585
O2 C15 3.588(3) no . .
O2 C16 3.318(3) no . 2_585
O13 O14 2.889(3) no . .
C1 C8 2.655(4) no . .
C3 C12 2.795(3) no . .
C4 C9 2.758(4) no . .
C6 C7 2.629(3) no . .
C15 C16 2.826(4) no . .
S1 O13 3.032(2) no . 2_667
S1 C7 3.566(5) no . 2_667
S1 C16 3.506(3) no . 2_576
S2 S4 3.4509(12) no . 2_576
S2 F11 3.414(9) no . 1_556
S3 S3 3.5746(11) no . 2_666
S3 O14 3.374(2) no . 2_666
S3 O25 3.464(3) no . 1_545
S3 C9 3.473(3) no . 2_576
S3 C15 3.557(4) no . 2_576
S4 S2 3.4509(12) no . 2_576
S4 F10 3.126(6) no . 2_575
F10 S4 3.126(6) no . 2_575
F10 C7 3.299(8) no . 2_566
F10 C8 3.183(7) no . 1_464
F10 C16 3.302(7) no . 2_575
F11 S2 3.414(9) no . 1_554
F11 C7 3.205(10) no . 2_666
F11 C8 3.538(13) no . 1_564
F11 C8 3.408(10) no . 2_666
F17 O2 3.579(10) no . 1_545
F17 O25 2.764(7) no . 1_545
F18 O2 2.982(7) no . 2_585
F18 O25 3.039(9) no . 2_585
O2 F17 3.579(10) no . 1_565
O2 F18 2.982(7) no . 2_585
O2 O13 3.518(4) no . 2_576
O2 C1 3.336(4) no . 2_576
O2 C6 3.588(4) no . 2_576
O13 S1 3.032(2) no . 2_667
O13 O2 3.518(4) no . 2_576
O13 O13 3.025(3) no . 2_667
O13 C1 3.492(4) no . 2_667
O14 S3 3.374(2) no . 2_666
O14 O25 3.569(4) no . 2_576
O14 C15 3.482(4) no . 1_545
O25 S3 3.464(3) no . 1_565
O25 F17 2.764(7) no . 1_565
O25 F18 3.039(9) no . 2_585
O25 O14 3.569(4) no . 2_576
O25 C15 3.585(4) no . 2_586
C1 O2 3.336(4) no . 2_576
C1 O13 3.492(4) no . 2_667
C1 C9 3.596(5) no . 2_676
C1 C12 3.577(5) no . 2_576
C2 C4 3.462(4) no . 2_576
C3 C5 3.588(4) no . 2_676
C4 C2 3.462(4) no . 2_576
C4 C5 3.564(4) no . 2_576
C5 C3 3.588(4) no . 2_676
C5 C4 3.564(4) no . 2_576
C5 C16 3.485(4) no . 2_576
C6 O2 3.588(4) no . 2_576
C7 S1 3.566(5) no . 2_667
C7 F10 3.299(8) no . 2_566
C7 F11 3.205(10) no . 2_666
C8 F10 3.183(7) no . 1_646
C8 F11 3.538(13) no . 1_546
C8 F11 3.408(10) no . 2_666
C9 S3 3.473(3) no . 2_576
C9 C1 3.596(5) no . 2_676
C12 C1 3.577(5) no . 2_576
C15 S3 3.557(4) no . 2_576
C15 O14 3.482(4) no . 1_565
C15 O25 3.585(4) no . 2_586
C16 S1 3.506(3) no . 2_576
C16 F10 3.302(7) no . 2_575
C16 C5 3.485(4) no . 2_576
S2 H23 2.90(3) no . .
S4 H21 2.89(2) no . .
O2 H21 2.62(3) no . .
O2 H21 2.77(2) no . 2_585
O2 H22 2.123(2) no . .
O13 H8A 2.7180 no . .
O13 H8B 3.2246 no . .
O14 H7A 3.2062 no . .
O14 H7B 2.6922 no . .
O25 H23 2.54(3) no . .
C1 H7A 3.0725 no . .
C1 H7B 2.6605 no . .
C1 H8A 2.9936 no . .
C1 H8B 3.5386 no . .
C3 H21 3.26(3) no . .
C4 H23 3.27(4) no . .
C6 H7A 3.5248 no . .
C6 H7B 2.9398 no . .
C6 H8A 2.7050 no . .
C6 H8B 3.0768 no . .
C9 H20 3.423(3) no . .
C9 H21 3.25(4) no . .
C12 H22 2.289(3) no . .
C12 H23 3.29(3) no . .
C15 H22 2.995(2) no . .
C16 H20 2.622(2) no . .
H7A H8A 2.1694 no . .
H7A H8B 2.2648 no . .
H7B H8A 2.7292 no . .
H7B H8B 2.1666 no . .
H20 H21 2.40(2) no . .
H20 H21 2.40(2) no . 2_585
H20 H22 3.32576(13) no . .
H20 H22 3.32576(13) no . 2_585
H22 H23 3.31(3) no . .
S1 H7A 3.0891 no . 2_667
S1 H21 3.43(3) no . 2_576
S2 H8B 3.5191 no . 1_565
S3 H23 2.96(4) no . 1_545
S3 H23 3.52(3) no . 2_676
S4 H8A 3.2036 no . 2_666
S4 H8B 3.5581 no . 2_666
F10 H7A 3.3083 no . 1_464
F10 H7A 3.3245 no . 2_566
F10 H7B 2.5281 no . 2_566
F10 H8A 2.4325 no . 1_464
F10 H8B 3.1346 no . 1_464
F10 H8B 3.2256 no . 2_566
F10 H21 2.54(3) no . 2_575
F10 H22 3.438(5) no . 2_585
F11 H7A 2.4104 no . 2_666
F11 H7B 3.3117 no . 1_564
F11 H8A 2.8583 no . 2_666
F11 H8B 2.6930 no . 1_564
F11 H8B 3.5928 no . 2_666
F11 H21 3.33(4) no . 2_575
F11 H22 3.498(9) no . 1_545
F17 H7B 3.1217 no . 2_566
F17 H8A 2.7811 no . 2_666
F17 H8B 3.2220 no . 2_566
F17 H22 2.191(8) no . 1_545
F18 H7A 3.2553 no . 1_464
F18 H7B 2.8061 no . 1_564
F18 H8A 2.9200 no . 1_464
F18 H21 2.77(4) no . .
F18 H22 2.280(8) no . 2_585
O2 H7B 2.9303 no . 2_576
O13 H20 3.382(3) no . 1_546
O13 H21 3.48(3) no . 1_546
O14 H22 3.448(3) no . 2_576
O14 H23 2.64(3) no . 1_545
O25 H8A 3.0023 no . 2_676
O25 H23 2.99(3) no . 2_586
C1 H20 3.470(3) no . 1_546
C6 H22 3.599(3) no . 2_576
C6 H23 3.20(4) no . 1_545
C7 H8B 3.3181 no . 2_657
C7 H21 3.14(3) no . 1_546
C8 H7A 3.4466 no . 2_657
C16 H7B 2.9994 no . 1_564
B19 H7B 3.4207 no . 1_564
B19 H7B 3.4207 no . 2_566
B19 H8A 3.2720 no . 1_464
B19 H8A 3.2720 no . 2_666
B19 H21 3.55(4) no . .
B19 H21 3.55(4) no . 2_575
B19 H22 3.28715(14) no . 1_545
B19 H22 3.28715(14) no . 2_585
H7A S1 3.0891 no . 2_667
H7A F10 3.3083 no . 1_646
H7A F10 3.3245 no . 2_566
H7A F11 2.4104 no . 2_666
H7A F18 3.2553 no . 1_646
H7A C8 3.4466 no . 2_657
H7A H8B 2.5679 no . 2_657
H7A H21 3.2767 no . 1_546
H7B F10 2.5281 no . 2_566
H7B F11 3.3117 no . 1_546
H7B F17 3.1217 no . 2_566
H7B F18 2.8061 no . 1_546
H7B O2 2.9303 no . 2_576
H7B C16 2.9994 no . 1_546
H7B B19 3.4207 no . 1_546
H7B H8B 3.4112 no . 2_657
H7B H20 3.1620 no . 1_546
H7B H21 2.3632 no . 1_546
H7B H22 3.3021 no . 2_576
H8A S4 3.2036 no . 2_666
H8A F10 2.4325 no . 1_646
H8A F11 2.8583 no . 2_666
H8A F17 2.7811 no . 2_666
H8A F18 2.9200 no . 1_646
H8A O25 3.0023 no . 2_676
H8A B19 3.2720 no . 1_646
H8A H22 2.8539 no . 2_676
H8B S2 3.5191 no . 1_545
H8B S4 3.5581 no . 2_666
H8B F10 3.1346 no . 1_646
H8B F10 3.2256 no . 2_566
H8B F11 2.6930 no . 1_546
H8B F11 3.5928 no . 2_666
H8B F17 3.2220 no . 2_566
H8B C7 3.3181 no . 2_657
H8B H7A 2.5679 no . 2_657
H8B H7B 3.4112 no . 2_657
H8B H8B 3.1555 no . 2_657
H20 O13 3.382(3) no . 1_564
H20 O13 3.382(3) no . 2_576
H20 C1 3.470(3) no . 1_564
H20 C1 3.470(3) no . 2_576
H20 H7B 3.1620 no . 1_564
H20 H7B 3.1620 no . 2_576
H21 S1 3.43(3) no . 2_576
H21 F10 2.54(3) no . 2_575
H21 F11 3.33(4) no . 2_575
H21 F18 2.77(4) no . .
H21 O13 3.48(3) no . 1_564
H21 C7 3.14(3) no . 1_564
H21 B19 3.55(4) no . .
H21 H7A 3.2767 no . 1_564
H21 H7B 2.3632 no . 1_564
H22 F10 3.438(5) no . 2_585
H22 F11 3.498(9) no . 1_565
H22 F17 2.191(8) no . 1_565
H22 F18 2.280(8) no . 2_585
H22 O14 3.448(3) no . 2_576
H22 C6 3.599(3) no . 2_576
H22 B19 3.28715(14) no . 1_565
H22 H7B 3.3021 no . 2_576
H22 H8A 2.8539 no . 2_676
H22 H23 3.44(3) no . 2_586
H23 S3 2.96(4) no . 1_565
H23 S3 3.52(3) no . 2_676
H23 O14 2.64(3) no . 1_565
H23 O25 2.99(3) no . 2_586
H23 C6 3.20(4) no . 1_565
H23 H22 3.44(3) no . 2_586
H23 H23 3.48(4) no . 2_586

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O25 H22 F17 . . 1_565 2.764(7) 0.8224(19) 2.191(8) 126.9(3) no
O25 H22 O2 . . . 2.638(3) 0.8224(19) 2.123(2) 120.59(16) no

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

_database_code_depnum_ccdc_archive 'CCDC 997839'
