# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_V120404a

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

_chemical_formula_sum            'C14 H18 B F4 O2 S8'
_chemical_formula_moiety         'C14 H18 O2 S8, B F4 '
_chemical_absolute_configuration rmad
_chemical_formula_weight         561.58
_chemical_melting_point          ?

#==============================================================================
# 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                   7.8100(13)
_cell_length_b                   21.238(4)
_cell_length_c                   26.989(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4476.6(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7466
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      30.19
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296.00
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.983

#==============================================================================
# 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            16411
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_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             5151
_reflns_number_gt                4287
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1232
_refine_ls_number_restraints     82
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5144
_refine_ls_number_parameters     307
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0580P)²+3.1049P] 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         0.460
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2269 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.08(13)

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)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
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
S1 S 0.49301(16) 0.33578(5) 0.08590(4) 0.0592(3) Uani 1.0 8 d . . .
S2 S 0.4810(3) 0.16981(6) 0.08152(5) 0.0787(5) Uani 1.0 8 d . . .
S3 S 0.36606(13) 0.31806(4) 0.18726(3) 0.0442(3) Uani 1.0 8 d . . .
S4 S 0.36779(15) 0.18079(5) 0.18419(4) 0.0528(3) Uani 1.0 8 d . . .
S5 S 0.18251(13) 0.31118(5) 0.29629(3) 0.0442(3) Uani 1.0 8 d . . .
S6 S 0.19782(15) 0.17432(5) 0.29002(4) 0.0520(3) Uani 1.0 8 d . . .
S7 S 0.01000(15) 0.30576(5) 0.39719(4) 0.0535(3) Uani 1.0 8 d . . .
S8 S 0.02829(17) 0.15780(5) 0.39042(4) 0.0582(3) Uani 1.0 8 d . . .
F1 F 0.366(2) 0.0366(9) 0.2527(12) 0.162(8) Uani 0.365(16) 8 d . . .
F2 F 0.427(4) 0.0321(9) 0.2852(8) 0.173(10) Uani 0.43(3) 8 d . . .
F3 F 0.4257(17) -0.0547(4) 0.2671(6) 0.207(8) Uani 0.590(16) 8 d . . .
F4 F 0.402(3) -0.0060(10) 0.2123(6) 0.239(10) Uani 0.62(3) 8 d . . .
F5 F 0.094(3) 0.0469(14) 0.4940(8) 0.202(9) Uani 0.380(15) 8 d . . .
F6 F 0.104(3) 0.0095(17) 0.5250(10) 0.153(10) Uani 0.260(16) 8 d . . .
F7 F -0.0900(12) 0.0173(5) 0.5429(3) 0.153(5) Uani 0.685(16) 8 d . . .
F8 F -0.1237(14) 0.0578(6) 0.4856(6) 0.230(8) Uani 0.675(19) 8 d . . .
O1 O 0.0152(14) 0.40335(18) 0.47210(14) 0.186(4) Uani 1.0 8 d . . .
O2 O -0.0733(5) 0.07787(16) 0.29888(12) 0.0704(9) Uani 1.0 8 d . . .
C1 C 0.5011(12) 0.2848(3) 0.03349(19) 0.104(3) Uani 1.0 8 d . . .
C2 C 0.5770(11) 0.2233(3) 0.03987(19) 0.102(3) Uani 1.0 8 d . . .
C3 C 0.4343(5) 0.28323(19) 0.13216(13) 0.0444(9) Uani 1.0 8 d . . .
C4 C 0.4331(6) 0.2196(2) 0.13110(15) 0.0503(10) Uani 1.0 8 d . . .
C5 C 0.3205(5) 0.24864(18) 0.21659(13) 0.0440(8) Uani 1.0 8 d . . .
C6 C 0.2443(5) 0.2458(2) 0.26350(13) 0.0453(8) Uani 1.0 8 d . . .
C7 C 0.1024(5) 0.26954(18) 0.34628(13) 0.0424(9) Uani 1.0 8 d . . .
C8 C 0.1072(6) 0.20467(19) 0.34299(14) 0.0463(9) Uani 1.0 8 d . . .
C9 C 0.0492(6) 0.38844(18) 0.38680(16) 0.0542(10) Uani 1.0 8 d . . .
C10 C -0.0423(7) 0.4255(3) 0.42584(19) 0.0715(14) Uani 1.0 8 d . . .
C11 C -0.0105(8) 0.4952(2) 0.4205(2) 0.0741(14) Uani 1.0 8 d . . .
C12 C 0.0881(7) 0.0783(2) 0.37270(17) 0.0585(11) Uani 1.0 8 d . . .
C13 C -0.0481(7) 0.0440(2) 0.34365(17) 0.0622(12) Uani 1.0 8 d . . .
C14 C 0.0067(11) -0.0231(3) 0.3341(3) 0.106(3) Uani 1.0 8 d . . .
B1 B 0.5000 -0.0025(5) 0.2500 0.099(4) Uani 1.0 4 d . . .
B2 B -0.0370(17) 0.0000 0.5000 0.145(6) Uani 1.0 4 d . . .
H1 H -0.0354 0.4220 0.4943 0.2233 Uiso 1.0 8 calc R . .
H1A H 0.3849 0.2788 0.0217 0.1243 Uiso 1.0 8 calc R . .
H1B H 0.5636 0.3063 0.0075 0.1243 Uiso 1.0 8 calc R . .
H2 H -0.1497 0.0611 0.2828 0.0845 Uiso 1.0 8 calc R . .
H2A H 0.6946 0.2294 0.0504 0.1229 Uiso 1.0 8 calc R . .
H2B H 0.5807 0.2032 0.0076 0.1229 Uiso 1.0 8 calc R . .
H9A H 0.1712 0.3969 0.3883 0.0650 Uiso 1.0 8 calc R . .
H9B H 0.0081 0.4005 0.3542 0.0650 Uiso 1.0 8 calc R . .
H10 H -0.1656 0.4175 0.4230 0.0858 Uiso 1.0 8 calc R . .
H11A H -0.0488 0.5090 0.3885 0.0889 Uiso 1.0 8 calc R . .
H11B H 0.1098 0.5036 0.4239 0.0889 Uiso 1.0 8 calc R . .
H11C H -0.0722 0.5175 0.4458 0.0889 Uiso 1.0 8 calc R . .
H12A H 0.1917 0.0800 0.3530 0.0702 Uiso 1.0 8 calc R . .
H12B H 0.1135 0.0543 0.4024 0.0702 Uiso 1.0 8 calc R . .
H13 H -0.1550 0.0440 0.3627 0.0747 Uiso 1.0 8 calc R . .
H14A H 0.0958 -0.0236 0.3096 0.1273 Uiso 1.0 8 calc R . .
H14B H -0.0894 -0.0470 0.3223 0.1273 Uiso 1.0 8 calc R . .
H14C H 0.0486 -0.0414 0.3642 0.1273 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 C1 1.783(6) yes . .
S1 C3 1.736(4) yes . .
S2 C2 1.765(7) yes . .
S2 C4 1.746(5) yes . .
S3 C3 1.744(4) yes . .
S3 C5 1.711(4) yes . .
S4 C4 1.730(5) yes . .
S4 C5 1.726(4) yes . .
S5 C6 1.716(5) yes . .
S5 C7 1.730(4) yes . .
S6 C6 1.716(5) yes . .
S6 C8 1.721(4) yes . .
S7 C7 1.732(4) yes . .
S7 C9 1.804(4) yes . .
S8 C8 1.735(4) yes . .
S8 C12 1.817(5) yes . .
F1 F2 1.00(4) yes . .
F1 F4 1.45(4) yes . .
F1 B1 1.341(19) yes . .
F2 F4 1.56(3) yes . 3_655
F2 B1 1.33(3) yes . .
F3 F3 1.48(2) yes . 3_655
F3 F4 1.79(3) yes . 3_655
F3 B1 1.334(14) yes . .
F4 B1 1.277(17) yes . .
F5 F6 1.15(4) yes . .
F5 F6 1.31(5) yes . 2_556
F5 F8 1.73(3) yes . .
F5 B2 1.44(3) yes . .
F6 F6 1.41(4) yes . 2_556
F6 F7 1.60(3) yes . .
F6 B2 1.30(3) yes . .
F7 F8 1.787(17) yes . .
F7 F8 1.790(17) yes . 2_556
F7 B2 1.283(9) yes . .
F8 B2 1.453(15) yes . .
O1 C10 1.408(7) yes . .
O2 C13 1.419(6) yes . .
C1 C2 1.444(10) yes . .
C3 C4 1.352(6) yes . .
C5 C6 1.400(5) yes . .
C7 C8 1.381(6) yes . .
C9 C10 1.497(7) yes . .
C10 C11 1.509(7) yes . .
C12 C13 1.508(7) yes . .
C13 C14 1.511(8) yes . .
O1 H1 0.820 no . .
O2 H2 0.820 no . .
C1 H1A 0.970 no . .
C1 H1B 0.970 no . .
C2 H2A 0.970 no . .
C2 H2B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10 0.980 no . .
C11 H11A 0.960 no . .
C11 H11B 0.960 no . .
C11 H11C 0.960 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13 0.980 no . .
C14 H14A 0.960 no . .
C14 H14B 0.960 no . .
C14 H14C 0.960 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 C3 100.9(3) yes . . .
C2 S2 C4 100.9(3) yes . . .
C3 S3 C5 95.31(19) yes . . .
C4 S4 C5 94.9(2) yes . . .
C6 S5 C7 95.16(19) yes . . .
C6 S6 C8 95.87(19) yes . . .
C7 S7 C9 103.8(2) yes . . .
C8 S8 C12 104.4(2) yes . . .
F2 F1 F4 120(2) yes . . .
F2 F1 B1 67.1(17) yes . . .
F4 F1 B1 54.4(12) yes . . .
F1 F2 F4 120(3) yes . . 3_655
F1 F2 B1 68.6(17) yes . . .
F4 F2 B1 51.7(10) yes 3_655 . .
F3 F3 F4 66.7(9) yes 3_655 . 3_655
F3 F3 B1 56.2(7) yes 3_655 . .
F4 F3 B1 45.5(7) yes 3_655 . .
F1 F4 F2 79.1(14) yes . . 3_655
F1 F4 F3 105.9(14) yes . . 3_655
F1 F4 B1 58.6(12) yes . . .
F2 F4 F3 69.0(11) yes 3_655 . 3_655
F2 F4 B1 54.7(11) yes 3_655 . .
F3 F4 B1 48.1(9) yes 3_655 . .
F6 F5 F6 69(3) yes . . 2_556
F6 F5 F8 104.5(19) yes . . .
F6 F5 B2 59.3(18) yes . . .
F6 F5 F8 97.4(18) yes 2_556 . .
F6 F5 B2 56.6(16) yes 2_556 . .
F8 F5 B2 53.7(9) yes . . .
F5 F6 F5 110(3) yes . . 2_556
F5 F6 F6 60(3) yes . . 2_556
F5 F6 F7 95(2) yes . . .
F5 F6 B2 71.2(18) yes . . .
F5 F6 F6 50(2) yes 2_556 . 2_556
F5 F6 F7 99.1(19) yes 2_556 . .
F5 F6 B2 66.8(17) yes 2_556 . .
F6 F6 F7 108.7(18) yes 2_556 . .
F6 F6 B2 57.4(14) yes 2_556 . .
F7 F6 B2 51.3(9) yes . . .
F6 F7 F8 85.8(12) yes . . .
F6 F7 F8 85.2(13) yes . . 2_556
F6 F7 B2 52.5(12) yes . . .
F8 F7 F8 92.0(8) yes . . 2_556
F8 F7 B2 53.5(6) yes . . .
F8 F7 B2 53.4(6) yes 2_556 . .
F5 F8 F7 71.2(10) yes . . .
F5 F8 F7 78.1(11) yes . . 2_556
F5 F8 B2 52.8(11) yes . . .
F7 F8 F7 85.6(7) yes . . 2_556
F7 F8 B2 45.2(5) yes . . .
F7 F8 B2 45.1(5) yes 2_556 . .
S1 C1 C2 118.0(5) yes . . .
S2 C2 C1 118.9(6) yes . . .
S1 C3 S3 114.9(3) yes . . .
S1 C3 C4 129.0(3) yes . . .
S3 C3 C4 116.1(3) yes . . .
S2 C4 S4 114.2(3) yes . . .
S2 C4 C3 128.3(4) yes . . .
S4 C4 C3 117.4(3) yes . . .
S3 C5 S4 116.1(2) yes . . .
S3 C5 C6 123.0(3) yes . . .
S4 C5 C6 120.8(3) yes . . .
S5 C6 S6 116.2(2) yes . . .
S5 C6 C5 123.4(4) yes . . .
S6 C6 C5 120.4(3) yes . . .
S5 C7 S7 122.8(3) yes . . .
S5 C7 C8 116.7(3) yes . . .
S7 C7 C8 120.3(3) yes . . .
S6 C8 S8 123.0(3) yes . . .
S6 C8 C7 116.0(3) yes . . .
S8 C8 C7 121.0(3) yes . . .
S7 C9 C10 108.7(3) yes . . .
O1 C10 C9 107.2(5) yes . . .
O1 C10 C11 111.1(5) yes . . .
C9 C10 C11 111.8(5) yes . . .
S8 C12 C13 113.8(4) yes . . .
O2 C13 C12 107.2(4) yes . . .
O2 C13 C14 111.8(5) yes . . .
C12 C13 C14 110.1(5) yes . . .
F1 B1 F1 103.5(13) yes . . 3_655
F1 B1 F2 44.2(17) yes . . .
F1 B1 F2 91.8(16) yes . . 3_655
F1 B1 F3 98.9(11) yes . . .
F1 B1 F3 151.0(13) yes . . 3_655
F1 B1 F4 67.0(16) yes . . .
F1 B1 F4 117.5(17) yes . . 3_655
F1 B1 F2 91.8(16) yes 3_655 . .
F1 B1 F2 44.2(17) yes 3_655 . 3_655
F1 B1 F3 151.0(13) yes 3_655 . .
F1 B1 F3 98.9(11) yes 3_655 . 3_655
F1 B1 F4 117.5(17) yes 3_655 . .
F1 B1 F4 67.0(16) yes 3_655 . 3_655
F2 B1 F2 112.8(15) yes . . 3_655
F2 B1 F3 91.5(11) yes . . .
F2 B1 F3 153.2(12) yes . . 3_655
F2 B1 F4 110.3(14) yes . . .
F2 B1 F4 73.6(14) yes . . 3_655
F2 B1 F3 153.2(12) yes 3_655 . .
F2 B1 F3 91.5(11) yes 3_655 . 3_655
F2 B1 F4 73.6(14) yes 3_655 . .
F2 B1 F4 110.3(14) yes 3_655 . 3_655
F3 B1 F3 67.5(9) yes . . 3_655
F3 B1 F4 88.0(12) yes . . .
F3 B1 F4 86.4(12) yes . . 3_655
F3 B1 F4 86.4(12) yes 3_655 . .
F3 B1 F4 88.0(12) yes 3_655 . 3_655
F4 B1 F4 173.3(16) yes . . 3_655
F5 B2 F5 89.2(16) yes . . 2_556
F5 B2 F6 49.5(17) yes . . .
F5 B2 F6 56.6(18) yes . . 2_556
F5 B2 F7 97.6(10) yes . . .
F5 B2 F7 109.1(10) yes . . 2_556
F5 B2 F8 73.6(11) yes . . .
F5 B2 F8 161.1(13) yes . . 2_556
F5 B2 F6 56.6(18) yes 2_556 . .
F5 B2 F6 49.5(17) yes 2_556 . 2_556
F5 B2 F7 109.1(10) yes 2_556 . .
F5 B2 F7 97.6(10) yes 2_556 . 2_556
F5 B2 F8 161.1(13) yes 2_556 . .
F5 B2 F8 73.6(11) yes 2_556 . 2_556
F6 B2 F6 65.3(17) yes . . 2_556
F6 B2 F7 76.2(12) yes . . .
F6 B2 F7 141.4(15) yes . . 2_556
F6 B2 F8 113.5(16) yes . . .
F6 B2 F8 112.7(16) yes . . 2_556
F6 B2 F7 141.4(15) yes 2_556 . .
F6 B2 F7 76.2(12) yes 2_556 . 2_556
F6 B2 F8 112.7(16) yes 2_556 . .
F6 B2 F8 113.5(16) yes 2_556 . 2_556
F7 B2 F7 142.4(13) yes . . 2_556
F7 B2 F8 81.3(8) yes . . .
F7 B2 F8 81.4(8) yes . . 2_556
F7 B2 F8 81.4(8) yes 2_556 . .
F7 B2 F8 81.3(8) yes 2_556 . 2_556
F8 B2 F8 124.5(12) yes . . 2_556
C10 O1 H1 109.477 no . . .
C13 O2 H2 109.457 no . . .
S1 C1 H1A 107.812 no . . .
S1 C1 H1B 107.821 no . . .
C2 C1 H1A 107.806 no . . .
C2 C1 H1B 107.801 no . . .
H1A C1 H1B 107.139 no . . .
S2 C2 H2A 107.585 no . . .
S2 C2 H2B 107.586 no . . .
C1 C2 H2A 107.586 no . . .
C1 C2 H2B 107.591 no . . .
H2A C2 H2B 107.044 no . . .
S7 C9 H9A 109.939 no . . .
S7 C9 H9B 109.930 no . . .
C10 C9 H9A 109.959 no . . .
C10 C9 H9B 109.949 no . . .
H9A C9 H9B 108.336 no . . .
O1 C10 H10 108.906 no . . .
C9 C10 H10 108.912 no . . .
C11 C10 H10 108.920 no . . .
C10 C11 H11A 109.469 no . . .
C10 C11 H11B 109.473 no . . .
C10 C11 H11C 109.474 no . . .
H11A C11 H11B 109.480 no . . .
H11A C11 H11C 109.470 no . . .
H11B C11 H11C 109.462 no . . .
S8 C12 H12A 108.808 no . . .
S8 C12 H12B 108.803 no . . .
C13 C12 H12A 108.798 no . . .
C13 C12 H12B 108.795 no . . .
H12A C12 H12B 107.665 no . . .
O2 C13 H13 109.227 no . . .
C12 C13 H13 109.221 no . . .
C14 C13 H13 109.231 no . . .
C13 C14 H14A 109.481 no . . .
C13 C14 H14B 109.475 no . . .
C13 C14 H14C 109.470 no . . .
H14A C14 H14B 109.469 no . . .
H14A C14 H14C 109.461 no . . .
H14B C14 H14C 109.471 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
C1 S1 C3 S3 -166.3(4) no . . . .
C1 S1 C3 C4 13.1(5) no . . . .
C3 S1 C1 C2 -41.7(6) no . . . .
C2 S2 C4 S4 -169.8(4) no . . . .
C2 S2 C4 C3 13.1(5) no . . . .
C4 S2 C2 C1 -42.3(5) no . . . .
C3 S3 C5 S4 3.3(3) no . . . .
C3 S3 C5 C6 -174.8(3) no . . . .
C5 S3 C3 S1 178.1(3) no . . . .
C5 S3 C3 C4 -1.4(3) no . . . .
C4 S4 C5 S3 -3.7(3) no . . . .
C4 S4 C5 C6 174.4(3) no . . . .
C5 S4 C4 S2 -174.7(3) no . . . .
C5 S4 C4 C3 2.7(3) no . . . .
C6 S5 C7 S7 -179.2(3) no . . . .
C6 S5 C7 C8 -2.4(3) no . . . .
C7 S5 C6 S6 2.3(3) no . . . .
C7 S5 C6 C5 179.1(3) no . . . .
C6 S6 C8 S8 -179.1(3) no . . . .
C6 S6 C8 C7 -0.0(3) no . . . .
C8 S6 C6 S5 -1.6(3) no . . . .
C8 S6 C6 C5 -178.5(3) no . . . .
C7 S7 C9 C10 173.8(3) no . . . .
C9 S7 C7 S5 -7.5(3) no . . . .
C9 S7 C7 C8 175.8(3) no . . . .
C8 S8 C12 C13 -92.8(3) no . . . .
C12 S8 C8 S6 6.3(4) no . . . .
C12 S8 C8 C7 -172.8(3) no . . . .
F2 F1 F4 F2 -69(3) no . . . 3_655
F2 F1 F4 F3 -5(3) no . . . 3_655
F2 F1 F4 B1 -14(3) no . . . .
F4 F1 F2 F4 19(4) no . . . 3_655
F4 F1 F2 B1 12.2(19) no . . . .
F2 F1 B1 F1 -78.5(17) no . . . 3_655
F2 F1 B1 F2 0.0(14) no . . . .
F2 F1 B1 F2 -121.6(17) no . . . 3_655
F2 F1 B1 F3 83.0(16) no . . . .
F2 F1 B1 F3 142(3) no . . . 3_655
F2 F1 B1 F4 167.0(19) no . . . .
F2 F1 B1 F4 -7.6(19) no . . . 3_655
B1 F1 F2 F4 6.4(16) no . . . 3_655
B1 F1 F2 B1 0.0(4) no . . . .
F4 F1 B1 F1 114.5(10) no . . . 3_655
F4 F1 B1 F2 -167.0(16) no . . . .
F4 F1 B1 F2 71.4(10) no . . . 3_655
F4 F1 B1 F3 -84.0(12) no . . . .
F4 F1 B1 F3 -25(3) no . . . 3_655
F4 F1 B1 F4 0.0(9) no . . . .
F4 F1 B1 F4 -174.6(13) no . . . 3_655
B1 F1 F4 F2 -55.1(8) no . . . 3_655
B1 F1 F4 F3 9.2(10) no . . . 3_655
B1 F1 F4 B1 0.0(4) no . . . .
F1 F2 F4 F1 52(3) no . . 3_655 3_655
F1 F2 F4 F3 -60(3) no . . 3_655 .
F1 F2 F4 B1 -8(2) no . . 3_655 .
F1 F2 B1 F1 0.0(12) no . . . .
F1 F2 B1 F1 107.5(16) no . . . 3_655
F1 F2 B1 F2 67.4(18) no . . . 3_655
F1 F2 B1 F3 -101.2(15) no . . . .
F1 F2 B1 F3 -138(2) no . . . 3_655
F1 F2 B1 F4 -12.8(18) no . . . .
F1 F2 B1 F4 172.9(18) no . . . 3_655
F4 F2 B1 F1 -172.9(16) no 3_655 . . .
F4 F2 B1 F1 -65.4(10) no 3_655 . . 3_655
F4 F2 B1 F2 -105.5(11) no 3_655 . . 3_655
F4 F2 B1 F3 85.8(10) no 3_655 . . .
F4 F2 B1 F3 49(3) no 3_655 . . 3_655
F4 F2 B1 F4 174.3(13) no 3_655 . . .
F4 F2 B1 F4 0.0(9) no 3_655 . . 3_655
B1 F2 F4 F1 59.1(8) no . . 3_655 3_655
B1 F2 F4 F3 -52.8(8) no . . 3_655 .
B1 F2 F4 B1 0.0(5) no . . 3_655 .
F3 F3 F4 F1 54.4(10) no 3_655 . 3_655 3_655
F3 F3 F4 F2 125.7(9) no 3_655 . 3_655 .
F3 F3 F4 B1 64.9(8) no 3_655 . 3_655 .
F4 F3 F3 F4 -101.8(8) no 3_655 . 3_655 .
F4 F3 F3 B1 -50.9(8) no 3_655 . 3_655 .
F3 F3 B1 F1 153.3(7) no 3_655 . . .
F3 F3 B1 F1 -66.4(17) no 3_655 . . 3_655
F3 F3 B1 F2 -162.9(7) no 3_655 . . .
F3 F3 B1 F2 40.9(16) no 3_655 . . 3_655
F3 F3 B1 F3 0.0(7) no 3_655 . . 3_655
F3 F3 B1 F4 86.9(8) no 3_655 . . .
F3 F3 B1 F4 -89.4(8) no 3_655 . . 3_655
B1 F3 F3 F4 -50.9(4) no . . 3_655 .
B1 F3 F3 B1 0.0 no . . 3_655 .
F4 F3 B1 F1 -117.3(9) no 3_655 . . .
F4 F3 B1 F1 23.0(15) no 3_655 . . 3_655
F4 F3 B1 F2 -73.5(9) no 3_655 . . .
F4 F3 B1 F2 130.2(17) no 3_655 . . 3_655
F4 F3 B1 F3 89.4(9) no 3_655 . . 3_655
F4 F3 B1 F4 176.3(10) no 3_655 . . .
F4 F3 B1 F4 0.0(9) no 3_655 . . 3_655
B1 F3 F4 F1 -10.5(7) no . . 3_655 3_655
B1 F3 F4 F2 60.8(8) no . . 3_655 .
B1 F3 F4 B1 -0.0(4) no . . 3_655 .
F1 F4 B1 F1 0.0(11) no . . . .
F1 F4 B1 F1 -93.7(14) no . . . 3_655
F1 F4 B1 F2 9.6(13) no . . . .
F1 F4 B1 F2 -99.2(13) no . . . 3_655
F1 F4 B1 F3 100.6(11) no . . . .
F1 F4 B1 F3 168.1(12) no . . . 3_655
F2 F4 B1 F1 99.2(12) no 3_655 . . .
F2 F4 B1 F1 5.5(12) no 3_655 . . 3_655
F2 F4 B1 F2 108.8(13) no 3_655 . . .
F2 F4 B1 F2 0.0(10) no 3_655 . . 3_655
F2 F4 B1 F3 -160.2(11) no 3_655 . . .
F2 F4 B1 F3 -92.7(10) no 3_655 . . 3_655
F3 F4 B1 F1 -168.1(8) no 3_655 . . .
F3 F4 B1 F1 98.2(8) no 3_655 . . 3_655
F3 F4 B1 F2 -158.5(10) no 3_655 . . .
F3 F4 B1 F2 92.7(6) no 3_655 . . 3_655
F3 F4 B1 F3 -67.6(8) no 3_655 . . .
F3 F4 B1 F3 0.0(6) no 3_655 . . 3_655
F6 F5 F6 F5 8(2) no . . 2_556 2_556
F6 F5 F6 F6 0.0(12) no . . 2_556 .
F6 F5 F6 F7 106.7(19) no . . 2_556 2_556
F6 F5 F6 B2 66.0(16) no . . 2_556 .
F6 F5 F6 F5 -7.1(18) no 2_556 . . 2_556
F6 F5 F6 F6 0.0(11) no 2_556 . . 2_556
F6 F5 F6 F7 -108.7(19) no 2_556 . . .
F6 F5 F6 B2 -62.5(15) no 2_556 . . .
F6 F5 F8 F7 15(2) no . . . .
F6 F5 F8 F7 -74(3) no . . . 2_556
F6 F5 F8 B2 -32(2) no . . . .
F8 F5 F6 F5 85(2) no . . . 2_556
F8 F5 F6 F6 92.6(16) no . . . 2_556
F8 F5 F6 F7 -16(2) no . . . .
F8 F5 F6 B2 30.0(16) no . . . .
F6 F5 B2 F5 -44.7(19) no . . . 2_556
F6 F5 B2 F6 0.0(17) no . . . .
F6 F5 B2 F6 -84(2) no . . . 2_556
F6 F5 B2 F7 64.5(19) no . . . .
F6 F5 B2 F7 -142.4(19) no . . . 2_556
F6 F5 B2 F8 143(2) no . . . .
B2 F5 F6 F5 55.4(15) no . . . 2_556
B2 F5 F6 F6 62.5(11) no . . . 2_556
B2 F5 F6 F7 -46.2(10) no . . . .
B2 F5 F6 B2 0.0(3) no . . . .
F6 F5 F8 F7 85.8(17) no 2_556 . . .
F6 F5 F8 F7 -3.5(16) no 2_556 . . 2_556
F6 F5 F8 B2 38.3(15) no 2_556 . . .
F8 F5 F6 F5 -94.8(19) no . . 2_556 2_556
F8 F5 F6 F6 -102.8(14) no . . 2_556 .
F8 F5 F6 F7 3.9(17) no . . 2_556 2_556
F8 F5 F6 B2 -36.8(12) no . . 2_556 .
F6 F5 B2 F5 39.8(15) no 2_556 . . 2_556
F6 F5 B2 F6 84.5(18) no 2_556 . . .
F6 F5 B2 F6 0.0(14) no 2_556 . . 2_556
F6 F5 B2 F7 148.9(16) no 2_556 . . .
F6 F5 B2 F7 -58.0(17) no 2_556 . . 2_556
F6 F5 B2 F8 -132.5(16) no 2_556 . . .
B2 F5 F6 F5 -58.0(16) no . . 2_556 2_556
B2 F5 F6 F6 -66.0(11) no . . 2_556 .
B2 F5 F6 F7 40.7(9) no . . 2_556 2_556
B2 F5 F6 B2 0.0(3) no . . 2_556 .
F8 F5 B2 F5 172.3(7) no . . . 2_556
F8 F5 B2 F6 -143.0(12) no . . . .
F8 F5 B2 F6 132.5(10) no . . . 2_556
F8 F5 B2 F7 -78.5(9) no . . . .
F8 F5 B2 F7 74.6(10) no . . . 2_556
F8 F5 B2 F8 0.0(6) no . . . .
B2 F5 F8 F7 47.5(5) no . . . .
B2 F5 F8 F7 -41.9(5) no . . . 2_556
B2 F5 F8 B2 0.00(7) no . . . .
F5 F6 F6 F5 -171(3) no . . 2_556 2_556
F5 F6 F6 F5 0.0(12) no . . 2_556 .
F5 F6 F6 F7 -86(3) no . . 2_556 2_556
F5 F6 F6 B2 -85.7(19) no . . 2_556 .
F5 F6 F7 F8 15(2) no . . . .
F5 F6 F7 F8 107(2) no . . . 2_556
F5 F6 F7 B2 61.1(18) no . . . .
F5 F6 B2 F5 0.0(13) no . . . .
F5 F6 B2 F5 123(2) no . . . 2_556
F5 F6 B2 F6 66.2(15) no . . . 2_556
F5 F6 B2 F7 -112.9(18) no . . . .
F5 F6 B2 F7 68(3) no . . . 2_556
F5 F6 B2 F8 -39.0(19) no . . . .
F5 F6 B2 F8 172.7(15) no . . . 2_556
F5 F6 F6 F5 0.0(12) no 2_556 . 2_556 2_556
F5 F6 F6 F5 171(3) no 2_556 . 2_556 .
F5 F6 F6 F7 85(3) no 2_556 . 2_556 2_556
F5 F6 F6 B2 85.7(19) no 2_556 . 2_556 .
F5 F6 F7 F8 -96.1(17) no 2_556 . . .
F5 F6 F7 F8 -3.8(16) no 2_556 . . 2_556
F5 F6 F7 B2 -50.2(14) no 2_556 . . .
F5 F6 B2 F5 -122.7(18) no 2_556 . . .
F5 F6 B2 F5 0.0(10) no 2_556 . . 2_556
F5 F6 B2 F6 -56.4(12) no 2_556 . . 2_556
F5 F6 B2 F7 124.4(15) no 2_556 . . .
F5 F6 B2 F7 -55(3) no 2_556 . . 2_556
F5 F6 B2 F8 -161.7(12) no 2_556 . . .
F5 F6 B2 F8 50.0(15) no 2_556 . . 2_556
F6 F6 F7 F8 -45(3) no 2_556 . . .
F6 F6 F7 F8 47(3) no 2_556 . . 2_556
F6 F6 F7 B2 0.8(18) no 2_556 . . .
F7 F6 F6 F5 -86(2) no . . 2_556 2_556
F7 F6 F6 F5 85(2) no . . 2_556 .
F7 F6 F6 F7 -1(4) no . . 2_556 2_556
F7 F6 F6 B2 -0.7(17) no . . 2_556 .
F6 F6 B2 F5 -66.2(19) no 2_556 . . .
F6 F6 B2 F5 56.4(18) no 2_556 . . 2_556
F6 F6 B2 F6 0.0(17) no 2_556 . . 2_556
F6 F6 B2 F7 -179(2) no 2_556 . . .
F6 F6 B2 F7 1(3) no 2_556 . . 2_556
F6 F6 B2 F8 -105.2(19) no 2_556 . . .
F6 F6 B2 F8 106.4(18) no 2_556 . . 2_556
B2 F6 F6 F5 -85.7(15) no . . 2_556 2_556
B2 F6 F6 F5 85.7(15) no . . 2_556 .
B2 F6 F6 F7 -0.7(16) no . . 2_556 2_556
B2 F6 F6 B2 0.0 no . . 2_556 .
F7 F6 B2 F5 112.9(14) no . . . .
F7 F6 B2 F5 -124.4(11) no . . . 2_556
F7 F6 B2 F6 179.1(12) no . . . 2_556
F7 F6 B2 F7 -0.0(5) no . . . .
F7 F6 B2 F7 -179.5(16) no . . . 2_556
F7 F6 B2 F8 73.9(9) no . . . .
F7 F6 B2 F8 -74.4(10) no . . . 2_556
B2 F6 F7 F8 -45.9(9) no . . . .
B2 F6 F7 F8 46.4(9) no . . . 2_556
B2 F6 F7 B2 -0.000(12) no . . . .
F6 F7 F8 F5 -10.6(13) no . . . .
F6 F7 F8 F7 68.3(13) no . . . 2_556
F6 F7 F8 B2 45.2(12) no . . . .
F6 F7 F8 F5 2.9(11) no . . 2_556 2_556
F6 F7 F8 F7 -68.9(11) no . . 2_556 2_556
F6 F7 F8 B2 -45.7(11) no . . 2_556 .
F6 F7 B2 F5 -45.0(16) no . . . .
F6 F7 B2 F5 46.8(17) no . . . 2_556
F6 F7 B2 F6 0.0(16) no . . . .
F6 F7 B2 F6 -1.3(17) no . . . 2_556
F6 F7 B2 F7 179.5(16) no . . . 2_556
F6 F7 B2 F8 -116.9(16) no . . . .
F6 F7 B2 F8 116.0(16) no . . . 2_556
F8 F7 F8 F5 88.5(6) no . . 2_556 2_556
F8 F7 F8 F7 16.8(6) no . . 2_556 2_556
F8 F7 F8 B2 39.9(5) no . . 2_556 .
F8 F7 F8 F5 -95.6(6) no 2_556 . . .
F8 F7 F8 F7 -16.7(6) no 2_556 . . 2_556
F8 F7 F8 B2 -39.9(5) no 2_556 . . .
F8 F7 B2 F5 72.0(5) no . . . .
F8 F7 B2 F5 163.7(11) no . . . 2_556
F8 F7 B2 F6 116.9(7) no . . . .
F8 F7 B2 F6 115.7(8) no . . . 2_556
F8 F7 B2 F7 -63.5(9) no . . . 2_556
F8 F7 B2 F8 0.0(5) no . . . .
F8 F7 B2 F8 -127.0(9) no . . . 2_556
B2 F7 F8 F5 -55.7(8) no . . . .
B2 F7 F8 F7 23.1(7) no . . . 2_556
B2 F7 F8 B2 0.0(7) no . . . .
F8 F7 B2 F5 -161.0(10) no 2_556 . . .
F8 F7 B2 F5 -69.2(6) no 2_556 . . 2_556
F8 F7 B2 F6 -116.0(7) no 2_556 . . .
F8 F7 B2 F6 -117.3(8) no 2_556 . . 2_556
F8 F7 B2 F7 63.5(9) no 2_556 . . 2_556
F8 F7 B2 F8 127.0(9) no 2_556 . . .
F8 F7 B2 F8 0.0(5) no 2_556 . . 2_556
B2 F7 F8 F5 48.6(8) no . . 2_556 2_556
B2 F7 F8 F7 -23.2(7) no . . 2_556 2_556
B2 F7 F8 B2 0.0(7) no . . 2_556 .
F5 F8 B2 F5 0.0(9) no . . . .
F5 F8 B2 F6 29.9(11) no . . . .
F5 F8 B2 F6 -41.8(11) no . . . 2_556
F5 F8 B2 F7 100.7(10) no . . . .
F5 F8 B2 F7 -112.9(10) no . . . 2_556
F5 F8 B2 F8 173.9(9) no . . . 2_556
F7 F8 B2 F5 -100.7(7) no . . . .
F7 F8 B2 F6 -70.7(5) no . . . .
F7 F8 B2 F6 -142.5(10) no . . . 2_556
F7 F8 B2 F7 0.0(5) no . . . .
F7 F8 B2 F7 146.4(10) no . . . 2_556
F7 F8 B2 F8 73.3(8) no . . . 2_556
F7 F8 B2 F5 112.9(7) no 2_556 . . .
F7 F8 B2 F6 142.8(10) no 2_556 . . .
F7 F8 B2 F6 71.1(5) no 2_556 . . 2_556
F7 F8 B2 F7 -146.4(10) no 2_556 . . .
F7 F8 B2 F7 0.0(4) no 2_556 . . 2_556
F7 F8 B2 F8 -73.2(8) no 2_556 . . 2_556
S1 C1 C2 S2 62.6(8) no . . . .
S1 C3 C4 S2 -3.3(7) no . . . .
S1 C3 C4 S4 179.7(3) no . . . .
S3 C3 C4 S2 176.1(3) no . . . .
S3 C3 C4 S4 -0.9(5) no . . . .
S3 C5 C6 S5 1.8(5) no . . . .
S3 C5 C6 S6 178.5(2) no . . . .
S4 C5 C6 S5 -176.1(2) no . . . .
S4 C5 C6 S6 0.5(5) no . . . .
S5 C7 C8 S6 1.7(5) no . . . .
S5 C7 C8 S8 -179.2(3) no . . . .
S7 C7 C8 S6 178.5(3) no . . . .
S7 C7 C8 S8 -2.3(5) no . . . .
S7 C9 C10 O1 56.2(5) no . . . .
S7 C9 C10 C11 178.1(3) no . . . .
S8 C12 C13 O2 62.6(4) no . . . .
S8 C12 C13 C14 -175.6(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
S1 S2 3.5280(18) no . .
S3 S5 3.2765(13) no . .
S4 S6 3.1527(16) no . .
S5 C9 3.121(5) no . .
S6 O2 2.956(4) no . .
S6 C12 3.143(5) no . .
S6 C13 3.666(5) no . .
S7 S8 3.1509(16) no . .
S7 O1 2.896(4) no . .
S8 O2 3.101(4) no . .
O2 C8 3.264(6) no . .
C1 C4 3.023(7) no . .
C2 C3 3.011(7) no . .
C8 C13 3.621(6) no . .
S1 F5 3.58(3) no . 8_554
S1 F7 3.414(10) no . 8_554
S1 F8 3.671(14) no . 8_554
S1 C14 3.694(6) no . 7_555
S2 O1 3.337(4) no . 8_554
S3 S5 3.5565(16) no . 3_655
S3 C6 3.659(4) no . 3_655
S3 C14 3.563(6) no . 7_555
S4 S6 3.4660(18) no . 3_655
S4 F1 3.58(3) no . .
S4 F2 3.64(2) no . 3_655
S4 O2 3.206(4) no . 3_555
S4 C6 3.616(4) no . 3_655
S5 S3 3.5565(16) no . 3_655
S5 F3 3.571(11) no . 5_455
S5 F3 3.428(11) no . 7_555
S5 C3 3.611(4) no . 3_655
S6 S4 3.4660(18) no . 3_655
S6 F1 3.36(2) no . .
S6 F2 3.52(2) no . .
S6 O2 3.301(4) no . 3_555
S7 C3 3.591(4) no . 3_555
S8 F5 3.69(3) no . .
S8 F8 3.539(14) no . .
F1 S4 3.58(3) no . .
F1 S6 3.36(2) no . .
F1 O2 2.81(3) no . 3_555
F1 C13 3.60(3) no . 3_555
F2 S4 3.64(2) no . 3_655
F2 S6 3.52(2) no . .
F2 C12 3.68(3) no . .
F3 S5 3.571(11) no . 5_545
F3 S5 3.428(11) no . 7_545
F3 C9 3.582(15) no . 5_545
F4 O2 3.14(2) no . 3_555
F4 C9 3.511(18) no . 7_545
F4 C11 3.684(16) no . 7_545
F4 C13 3.322(19) no . 3_555
F4 C14 3.45(2) no . 3_555
F5 S1 3.58(3) no . 8_555
F5 S8 3.69(3) no . .
F5 O1 3.57(3) no . 6_556
F5 C10 3.62(3) no . 6_556
F5 C12 3.34(2) no . .
F6 C10 3.36(3) no . 6_556
F6 C11 3.35(3) no . 6_556
F6 C12 3.33(3) no . 2_556
F7 S1 3.414(10) no . 8_555
F7 O1 3.537(13) no . 6_456
F7 C11 3.439(11) no . 6_456
F7 C12 3.353(10) no . 2_556
F7 C13 3.344(9) no . 2_556
F7 C14 3.408(10) no . 2_556
F8 S1 3.671(14) no . 8_555
F8 S8 3.539(14) no . .
F8 O1 3.153(15) no . 6_456
F8 C12 3.495(15) no . .
O1 S2 3.337(4) no . 8_555
O1 F5 3.57(3) no . 6_456
O1 F7 3.537(13) no . 6_556
O1 F8 3.153(15) no . 6_556
O1 C2 3.331(8) no . 8_555
O1 C11 3.616(7) no . 2_566
O2 S4 3.206(4) no . 3_555
O2 S6 3.301(4) no . 3_555
O2 F1 2.81(3) no . 3_555
O2 F4 3.14(2) no . 3_555
O2 O2 2.876(5) no . 3_555
C2 O1 3.331(8) no . 8_554
C3 S5 3.611(4) no . 3_655
C3 S7 3.591(4) no . 3_555
C3 C7 3.676(6) no . 3_655
C4 C8 3.672(6) no . 3_655
C5 C5 3.334(5) no . 3_655
C5 C6 3.442(5) no . 3_655
C6 S3 3.659(4) no . 3_655
C6 S4 3.616(4) no . 3_655
C6 C5 3.442(5) no . 3_655
C7 C3 3.676(6) no . 3_655
C8 C4 3.672(6) no . 3_655
C9 F3 3.582(15) no . 5_455
C9 F4 3.511(18) no . 7_555
C10 F5 3.62(3) no . 6_456
C10 F6 3.36(3) no . 6_456
C11 F4 3.684(16) no . 7_555
C11 F6 3.35(3) no . 6_456
C11 F7 3.439(11) no . 6_556
C11 O1 3.616(7) no . 2_566
C12 F2 3.68(3) no . .
C12 F5 3.34(2) no . .
C12 F6 3.33(3) no . 2_556
C12 F7 3.353(10) no . 2_556
C12 F8 3.495(15) no . .
C13 F1 3.60(3) no . 3_555
C13 F4 3.322(19) no . 3_555
C13 F7 3.344(9) no . 2_556
C14 S1 3.694(6) no . 7_545
C14 S3 3.563(6) no . 7_545
C14 F4 3.45(2) no . 3_555
C14 F7 3.408(10) no . 2_556
S1 H2A 2.9151 no . .
S1 H2B 3.5857 no . .
S2 H1A 2.9205 no . .
S2 H1B 3.5793 no . .
S5 H9A 3.0814 no . .
S5 H9B 2.8100 no . .
S6 H2 3.6312 no . .
S6 H12A 2.6260 no . .
S7 H1 3.6186 no . .
S7 H10 2.8285 no . .
S8 H13 2.9077 no . .
O1 H9A 2.5718 no . .
O1 H9B 3.1823 no . .
O1 H11A 3.2206 no . .
O1 H11B 2.6015 no . .
O1 H11C 2.6162 no . .
O2 H12A 2.5331 no . .
O2 H12B 3.1917 no . .
O2 H14A 2.5436 no . .
O2 H14B 2.7287 no . .
O2 H14C 3.2302 no . .
C3 H1A 3.0076 no . .
C3 H1B 3.5477 no . .
C3 H2A 3.2104 no . .
C4 H1A 3.2313 no . .
C4 H2A 2.9932 no . .
C4 H2B 3.5441 no . .
C7 H9A 2.9826 no . .
C7 H9B 2.8845 no . .
C8 H12A 2.7410 no . .
C8 H12B 3.5735 no . .
C9 H1 3.0604 no . .
C9 H11A 2.6734 no . .
C9 H11B 2.6843 no . .
C9 H11C 3.3092 no . .
C11 H1 2.5338 no . .
C11 H9A 2.6697 no . .
C11 H9B 2.6974 no . .
C12 H2 3.0780 no . .
C12 H14A 2.7540 no . .
C12 H14B 3.2932 no . .
C12 H14C 2.5699 no . .
C14 H2 2.5711 no . .
C14 H12A 2.6733 no . .
C14 H12B 2.6081 no . .
H1 H9A 3.3269 no . .
H1 H10 2.1780 no . .
H1 H11A 3.4024 no . .
H1 H11B 2.8100 no . .
H1 H11C 2.4303 no . .
H1A H2A 2.7475 no . .
H1A H2B 2.2494 no . .
H1B H2A 2.2474 no . .
H1B H2B 2.1920 no . .
H2 H12A 3.2960 no . .
H2 H13 2.1880 no . .
H2 H14A 2.7273 no . .
H2 H14B 2.5753 no . .
H2 H14C 3.4608 no . .
H9A H10 2.8256 no . .
H9A H11A 2.9356 no . .
H9A H11B 2.5062 no . .
H9A H11C 3.5464 no . .
H9B H10 2.3281 no . .
H9B H11A 2.5239 no . .
H9B H11B 2.9936 no . .
H9B H11C 3.5614 no . .
H10 H11A 2.3401 no . .
H10 H11B 2.8222 no . .
H10 H11C 2.3279 no . .
H12A H13 2.8265 no . .
H12A H14A 2.6032 no . .
H12A H14B 3.5754 no . .
H12A H14C 2.8275 no . .
H12B H13 2.3658 no . .
H12B H14A 3.0060 no . .
H12B H14B 3.4375 no . .
H12B H14C 2.3347 no . .
H13 H14A 2.8197 no . .
H13 H14B 2.2762 no . .
H13 H14C 2.4118 no . .
S1 H9A 3.0083 no . 3_655
S1 H10 3.1003 no . 3_555
S1 H14B 3.5925 no . 7_555
S1 H14C 2.9530 no . 7_555
S2 H1 3.0859 no . 8_554
S2 H11A 3.5486 no . 7_545
S2 H11B 3.6040 no . 7_545
S2 H11C 3.3935 no . 7_545
S2 H12A 3.6462 no . 3_655
S3 H9B 3.5857 no . 3_555
S3 H14A 3.3774 no . 7_555
S3 H14B 3.3651 no . 7_555
S3 H14C 3.3593 no . 7_555
S4 H2 3.1865 no . 3_555
S4 H13 3.5786 no . 3_555
S5 H14B 3.5693 no . 5_555
S6 H2 3.1270 no . 3_555
S7 H2A 3.1549 no . 3_655
S7 H2B 3.0689 no . 8_555
S8 H1B 3.3280 no . 8_555
S8 H2A 3.0905 no . 3_655
F1 H2 2.0071 no . 3_555
F1 H12A 3.1637 no . .
F1 H13 3.5258 no . 3_555
F1 H14A 2.9021 no . .
F1 H14B 3.4501 no . 3_555
F2 H2 3.3597 no . 1_655
F2 H2 2.9065 no . 3_555
F2 H9B 3.4175 no . 5_545
F2 H11A 2.8385 no . 5_545
F2 H12A 2.7887 no . .
F2 H14A 2.9220 no . .
F3 H2 3.5367 no . 3_555
F3 H9B 2.6177 no . 5_545
F3 H9B 3.4485 no . 7_545
F3 H11A 3.5524 no . 5_545
F3 H14A 2.8963 no . .
F3 H14B 3.5697 no . 3_555
F4 H2 2.4341 no . 3_555
F4 H9A 3.4567 no . 7_545
F4 H9B 2.7683 no . 7_545
F4 H11A 2.9704 no . 7_545
F4 H11B 3.6824 no . 7_545
F4 H13 2.9889 no . 3_555
F4 H14A 3.5698 no . .
F4 H14B 2.7535 no . 3_555
F5 H1 2.9858 no . 6_556
F5 H1B 3.3727 no . 8_555
F5 H10 3.0183 no . 6_556
F5 H11C 2.9797 no . 5_545
F5 H11C 3.3619 no . 6_556
F5 H12B 2.4822 no . .
F5 H12B 3.5292 no . 2_556
F6 H1 3.4763 no . 5_545
F6 H1 3.2138 no . 6_556
F6 H10 2.7597 no . 6_556
F6 H11A 3.6019 no . 6_556
F6 H11C 3.3161 no . 5_545
F6 H11C 2.7128 no . 6_556
F6 H12B 3.4423 no . .
F6 H12B 2.3850 no . 2_556
F6 H14C 3.0960 no . 2_556
F7 H9A 3.2003 no . 6_456
F7 H11B 2.5490 no . 6_456
F7 H12B 2.6498 no . 2_556
F7 H13 2.9064 no . 2_556
F7 H14B 3.6928 no . 2_556
F7 H14C 2.7777 no . 2_556
F8 H1 3.2889 no . 6_456
F8 H1B 2.9844 no . 8_555
F8 H11B 2.9040 no . 5_445
F8 H11B 3.4625 no . 6_456
F8 H12B 2.9126 no . .
F8 H13 3.3405 no . .
O1 H2B 2.5699 no . 8_555
O1 H11B 3.5115 no . 2_566
O1 H11C 2.8629 no . 2_566
O2 H2 2.8312 no . 3_555
O2 H14A 3.6385 no . 3_555
C1 H1A 3.6091 no . 6_555
C1 H2A 3.3088 no . 6_455
C1 H2B 3.4748 no . 6_455
C2 H1 3.3379 no . 8_554
C2 H1A 2.9235 no . 6_555
C7 H2A 3.3192 no . 3_655
C8 H2A 3.3097 no . 3_655
C9 H14B 3.5886 no . 5_555
C10 H2B 3.5263 no . 8_555
C10 H11C 3.6762 no . 2_566
C10 H14C 3.6694 no . 5_455
C11 H1 2.8990 no . 2_566
C11 H11C 3.6481 no . 2_566
C11 H12A 3.4614 no . 5_455
C11 H12B 3.2306 no . 5_455
C11 H13 3.3492 no . 5_555
C12 H11A 3.2233 no . 5_545
C12 H11C 3.5500 no . 5_545
C13 H11B 3.5452 no . 5_445
C14 H9A 3.4495 no . 5_445
B1 H2 3.1766 no . 1_655
B1 H2 3.1766 no . 3_555
B1 H9B 3.4877 no . 5_545
B1 H9B 3.4877 no . 7_545
B1 H14A 3.5705 no . .
B1 H14A 3.5705 no . 3_655
B2 H11B 3.4399 no . 5_445
B2 H11B 3.4399 no . 6_456
B2 H12B 3.1065 no . .
B2 H12B 3.1065 no . 2_556
H1 S2 3.0859 no . 8_555
H1 F5 2.9858 no . 6_456
H1 F6 3.4763 no . 5_455
H1 F6 3.2138 no . 6_456
H1 F8 3.2889 no . 6_556
H1 C2 3.3379 no . 8_555
H1 C11 2.8990 no . 2_566
H1 H1 3.3264 no . 2_566
H1 H2B 2.7077 no . 8_555
H1 H11A 3.4857 no . 2_566
H1 H11B 2.9416 no . 2_566
H1 H11C 2.0834 no . 2_566
H1A C1 3.6091 no . 6_455
H1A C2 2.9235 no . 6_455
H1A H1B 3.1906 no . 6_455
H1A H2A 2.4548 no . 6_455
H1A H2B 2.5324 no . 6_455
H1B S8 3.3280 no . 8_554
H1B F5 3.3727 no . 8_554
H1B F8 2.9844 no . 8_554
H1B H1A 3.1906 no . 6_555
H1B H2A 3.3648 no . 6_455
H2 S4 3.1865 no . 3_555
H2 S6 3.1270 no . 3_555
H2 F1 2.0071 no . 3_555
H2 F2 3.3597 no . 1_455
H2 F2 2.9065 no . 3_555
H2 F3 3.5367 no . 3_555
H2 F4 2.4341 no . 3_555
H2 O2 2.8312 no . 3_555
H2 B1 3.1766 no . 1_455
H2 H2 2.9323 no . 3_555
H2 H12A 3.6995 no . 3_555
H2 H14A 3.1020 no . 3_555
H2A S7 3.1549 no . 3_655
H2A S8 3.0905 no . 3_655
H2A C1 3.3088 no . 6_555
H2A C7 3.3192 no . 3_655
H2A C8 3.3097 no . 3_655
H2A H1A 2.4548 no . 6_555
H2A H1B 3.3648 no . 6_555
H2A H2B 3.6865 no . 6_555
H2B S7 3.0689 no . 8_554
H2B O1 2.5699 no . 8_554
H2B C1 3.4748 no . 6_555
H2B C10 3.5263 no . 8_554
H2B H1 2.7077 no . 8_554
H2B H1A 2.5324 no . 6_555
H2B H2A 3.6865 no . 6_455
H2B H10 3.4965 no . 8_554
H9A S1 3.0083 no . 3_655
H9A F4 3.4567 no . 7_555
H9A F7 3.2003 no . 6_556
H9A C14 3.4495 no . 5_555
H9A H13 3.4746 no . 5_555
H9A H14B 2.8449 no . 5_555
H9A H14C 3.2907 no . 5_555
H9B S3 3.5857 no . 3_555
H9B F2 3.4175 no . 5_455
H9B F3 2.6177 no . 5_455
H9B F3 3.4485 no . 7_555
H9B F4 2.7683 no . 7_555
H9B B1 3.4877 no . 5_455
H9B H14B 3.4453 no . 5_555
H10 S1 3.1003 no . 3_555
H10 F5 3.0183 no . 6_456
H10 F6 2.7597 no . 6_456
H10 H2B 3.4965 no . 8_555
H10 H12B 3.4245 no . 5_455
H10 H14C 2.8745 no . 5_455
H11A S2 3.5486 no . 7_555
H11A F2 2.8385 no . 5_455
H11A F3 3.5524 no . 5_455
H11A F4 2.9704 no . 7_555
H11A F6 3.6019 no . 6_456
H11A C12 3.2233 no . 5_455
H11A H1 3.4857 no . 2_566
H11A H12A 2.7028 no . 5_455
H11A H12B 2.8323 no . 5_455
H11A H13 3.2395 no . 5_555
H11A H14A 3.5677 no . 5_455
H11A H14C 3.3861 no . 5_455
H11B S2 3.6040 no . 7_555
H11B F4 3.6824 no . 7_555
H11B F7 2.5490 no . 6_556
H11B F8 2.9040 no . 5_555
H11B F8 3.4625 no . 6_556
H11B O1 3.5115 no . 2_566
H11B C13 3.5452 no . 5_555
H11B B2 3.4399 no . 5_555
H11B H1 2.9416 no . 2_566
H11B H13 2.6156 no . 5_555
H11C S2 3.3935 no . 7_555
H11C F5 2.9797 no . 5_455
H11C F5 3.3619 no . 6_456
H11C F6 3.3161 no . 5_455
H11C F6 2.7128 no . 6_456
H11C O1 2.8629 no . 2_566
H11C C10 3.6762 no . 2_566
H11C C11 3.6481 no . 2_566
H11C C12 3.5500 no . 5_455
H11C H1 2.0834 no . 2_566
H11C H11C 3.0165 no . 2_566
H11C H12A 3.3836 no . 5_455
H11C H12B 2.8303 no . 5_455
H12A S2 3.6462 no . 3_655
H12A F1 3.1637 no . .
H12A F2 2.7887 no . .
H12A C11 3.4614 no . 5_545
H12A H2 3.6995 no . 3_555
H12A H11A 2.7028 no . 5_545
H12A H11C 3.3836 no . 5_545
H12B F5 2.4822 no . .
H12B F5 3.5292 no . 2_556
H12B F6 3.4423 no . .
H12B F6 2.3850 no . 2_556
H12B F7 2.6498 no . 2_556
H12B F8 2.9126 no . .
H12B C11 3.2306 no . 5_545
H12B B2 3.1065 no . .
H12B H10 3.4245 no . 5_545
H12B H11A 2.8323 no . 5_545
H12B H11C 2.8303 no . 5_545
H13 S4 3.5786 no . 3_555
H13 F1 3.5258 no . 3_555
H13 F4 2.9889 no . 3_555
H13 F7 2.9064 no . 2_556
H13 F8 3.3405 no . .
H13 C11 3.3492 no . 5_445
H13 H9A 3.4746 no . 5_445
H13 H11A 3.2395 no . 5_445
H13 H11B 2.6156 no . 5_445
H14A S3 3.3774 no . 7_545
H14A F1 2.9021 no . .
H14A F2 2.9220 no . .
H14A F3 2.8963 no . .
H14A F4 3.5698 no . .
H14A O2 3.6385 no . 3_555
H14A B1 3.5705 no . .
H14A H2 3.1020 no . 3_555
H14A H11A 3.5677 no . 5_545
H14A H14A 3.5463 no . 3_555
H14A H14B 3.5934 no . 3_555
H14B S1 3.5925 no . 7_545
H14B S3 3.3651 no . 7_545
H14B S5 3.5693 no . 5_445
H14B F1 3.4501 no . 3_555
H14B F3 3.5697 no . 3_555
H14B F4 2.7535 no . 3_555
H14B F7 3.6928 no . 2_556
H14B C9 3.5886 no . 5_445
H14B H9A 2.8449 no . 5_445
H14B H9B 3.4453 no . 5_445
H14B H14A 3.5934 no . 3_555
H14C S1 2.9530 no . 7_545
H14C S3 3.3593 no . 7_545
H14C F6 3.0960 no . 2_556
H14C F7 2.7777 no . 2_556
H14C C10 3.6694 no . 5_545
H14C H9A 3.2907 no . 5_445
H14C H10 2.8745 no . 5_545
H14C H11A 3.3861 no . 5_545

#==============================================================================
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
O2 H2 F1 . . 3_555 2.81(3) 0.820 2.007 167.7 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 981724'
#######################################################################
#
#                 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_V130302a

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

_chemical_formula_sum            'C14 H18 B F4 O2 S8'
_chemical_formula_moiety         '(C14 H18 O2 S8), B F4'
_chemical_formula_weight         561.58
_chemical_melting_point          ?
_chemical_absolute_configuration rmad

#==============================================================================
# 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                   7.8172(13)
_cell_length_b                   21.232(4)
_cell_length_c                   26.987(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4479.1(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5867
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      30.09
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296.00
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.975

#==============================================================================
# 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            16612
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_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             5144
_reflns_number_gt                3796
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1421
_refine_ls_number_restraints     88
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5132
_refine_ls_number_parameters     307
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0552P)²+4.8257P] 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         0.390
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2260 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.03(17)

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)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
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
S1 S 0.4934(3) 0.33588(7) 0.41409(5) 0.0631(4) Uani 1.0 8 d . . .
S2 S 0.4817(3) 0.16987(8) 0.41861(6) 0.0828(6) Uani 1.0 8 d . . .
S3 S 0.36627(18) 0.31810(6) 0.31278(5) 0.0477(4) Uani 1.0 8 d . . .
S4 S 0.3678(2) 0.18086(6) 0.31591(5) 0.0571(4) Uani 1.0 8 d . . .
S5 S 0.18204(18) 0.31125(6) 0.20369(5) 0.0474(3) Uani 1.0 8 d . . .
S6 S 0.1981(2) 0.17436(6) 0.21006(5) 0.0557(4) Uani 1.0 8 d . . .
S7 S 0.0094(2) 0.30579(6) 0.10274(5) 0.0572(4) Uani 1.0 8 d . . .
S8 S 0.0278(3) 0.15772(6) 0.10963(5) 0.0621(4) Uani 1.0 8 d . . .
F1 F 0.371(2) 0.0371(8) 0.2387(10) 0.163(7) Uani 0.468(16) 8 d . . .
F2 F 0.460(5) 0.0297(12) 0.2088(8) 0.158(11) Uani 0.34(3) 8 d . . .
F3 F 0.427(2) -0.0537(5) 0.2321(7) 0.222(9) Uani 0.625(18) 8 d . . .
F4 F 0.391(3) -0.0054(11) 0.2860(7) 0.216(11) Uani 0.56(3) 8 d . . .
F5 F 0.088(4) 0.0486(16) 0.0062(9) 0.196(9) Uani 0.376(15) 8 d . . .
F6 F 0.112(4) 0.007(3) -0.0229(11) 0.161(11) Uani 0.259(18) 8 d . . .
F7 F -0.0885(15) 0.0167(6) -0.0432(4) 0.168(6) Uani 0.705(18) 8 d . . .
F8 F -0.1220(18) 0.0584(7) 0.0133(7) 0.225(8) Uani 0.66(2) 8 d . . .
O1 O 0.0132(16) 0.4037(2) 0.02821(18) 0.194(5) Uani 1.0 8 d . . .
O2 O -0.0741(6) 0.07742(19) 0.20120(15) 0.0768(13) Uani 1.0 8 d . . .
C1 C 0.5042(15) 0.2848(4) 0.4666(3) 0.103(3) Uani 1.0 8 d . . .
C2 C 0.5796(13) 0.2229(4) 0.4602(3) 0.104(3) Uani 1.0 8 d . . .
C3 C 0.4355(7) 0.2829(3) 0.36787(17) 0.0481(13) Uani 1.0 8 d . . .
C4 C 0.4331(7) 0.2195(3) 0.36900(19) 0.0502(13) Uani 1.0 8 d . . .
C5 C 0.3205(6) 0.2486(3) 0.28339(16) 0.0455(11) Uani 1.0 8 d . . .
C6 C 0.2436(6) 0.2453(3) 0.23670(17) 0.0476(11) Uani 1.0 8 d . . .
C7 C 0.1022(7) 0.2693(3) 0.15329(17) 0.0462(12) Uani 1.0 8 d . . .
C8 C 0.1063(7) 0.2046(3) 0.15732(18) 0.0488(13) Uani 1.0 8 d . . .
C9 C 0.0492(8) 0.3883(3) 0.1131(2) 0.0582(15) Uani 1.0 8 d . . .
C10 C -0.0442(10) 0.4256(3) 0.0746(3) 0.078(2) Uani 1.0 8 d . . .
C11 C -0.0113(10) 0.4955(3) 0.0794(3) 0.0779(19) Uani 1.0 8 d . . .
C12 C 0.0886(9) 0.0779(3) 0.1276(3) 0.0630(16) Uani 1.0 8 d . . .
C13 C -0.0491(9) 0.0431(3) 0.1563(3) 0.0656(16) Uani 1.0 8 d . . .
C14 C 0.0060(14) -0.0234(3) 0.1666(3) 0.110(3) Uani 1.0 8 d . . .
B1 B 0.5000 -0.0023(6) 0.2500 0.091(4) Uani 1.0 4 d . . .
B2 B -0.037(3) 0.0000 0.0000 0.154(7) Uani 1.0 4 d . . .
H1 H -0.0376 0.4224 0.0061 0.2323 Uiso 1.0 8 calc R . .
H1A H 0.5682 0.3064 0.4923 0.1234 Uiso 1.0 8 calc R . .
H1B H 0.3887 0.2790 0.4789 0.1234 Uiso 1.0 8 calc R . .
H2 H -0.1504 0.0608 0.2174 0.0921 Uiso 1.0 8 calc R . .
H2A H 0.5835 0.2029 0.4924 0.1250 Uiso 1.0 8 calc R . .
H2B H 0.6970 0.2288 0.4495 0.1250 Uiso 1.0 8 calc R . .
H9A H 0.0100 0.4002 0.1459 0.0698 Uiso 1.0 8 calc R . .
H9B H 0.1709 0.3968 0.1110 0.0698 Uiso 1.0 8 calc R . .
H10 H -0.1672 0.4177 0.0777 0.0931 Uiso 1.0 8 calc R . .
H11A H -0.0492 0.5097 0.1114 0.0934 Uiso 1.0 8 calc R . .
H11B H -0.0727 0.5176 0.0540 0.0934 Uiso 1.0 8 calc R . .
H11C H 0.1090 0.5035 0.0760 0.0934 Uiso 1.0 8 calc R . .
H12A H 0.1156 0.0540 0.0979 0.0756 Uiso 1.0 8 calc R . .
H12B H 0.1913 0.0799 0.1477 0.0756 Uiso 1.0 8 calc R . .
H13 H -0.1556 0.0428 0.1371 0.0787 Uiso 1.0 8 calc R . .
H14A H 0.0950 -0.0233 0.1911 0.1324 Uiso 1.0 8 calc R . .
H14B H 0.0481 -0.0422 0.1366 0.1324 Uiso 1.0 8 calc R . .
H14C H -0.0898 -0.0472 0.1786 0.1324 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_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
S1 C1 1.787(7) yes . .
S1 C3 1.739(5) yes . .
S2 C2 1.764(8) yes . .
S2 C4 1.746(6) yes . .
S3 C3 1.749(5) yes . .
S3 C5 1.714(5) yes . .
S4 C4 1.728(6) yes . .
S4 C5 1.724(5) yes . .
S5 C6 1.728(5) yes . .
S5 C7 1.742(5) yes . .
S6 C6 1.707(6) yes . .
S6 C8 1.718(6) yes . .
S7 C7 1.728(5) yes . .
S7 C9 1.801(5) yes . .
S8 C8 1.739(6) yes . .
S8 C12 1.826(6) yes . .
F1 F2 1.08(4) yes . .
F1 F4 1.57(3) yes . .
F1 B1 1.347(19) yes . .
F2 F4 1.39(4) yes . 3_655
F2 B1 1.34(3) yes . .
F3 F3 1.50(3) yes . 3_655
F3 B1 1.323(17) yes . .
F4 B1 1.29(2) yes . .
F5 F6 1.20(5) yes . .
F5 F6 1.27(6) yes . 2_555
F5 F8 1.67(3) yes . .
F5 B2 1.43(4) yes . .
F6 F6 1.27(5) yes . 2_555
F6 F7 1.67(3) yes . .
F6 B2 1.32(4) yes . .
F7 F8 1.782(19) yes . .
F7 B2 1.282(12) yes . .
F8 B2 1.451(18) yes . .
O1 C10 1.410(9) yes . .
O2 C13 1.427(7) yes . .
C1 C2 1.450(12) yes . .
C3 C4 1.347(7) yes . .
C5 C6 1.398(7) yes . .
C7 C8 1.378(7) yes . .
C9 C10 1.496(9) yes . .
C10 C11 1.510(8) yes . .
C12 C13 1.518(9) yes . .
C13 C14 1.503(9) yes . .
O1 H1 0.820 no . .
O2 H2 0.820 no . .
C1 H1A 0.970 no . .
C1 H1B 0.970 no . .
C2 H2A 0.970 no . .
C2 H2B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10 0.980 no . .
C11 H11A 0.960 no . .
C11 H11B 0.960 no . .
C11 H11C 0.960 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13 0.980 no . .
C14 H14A 0.960 no . .
C14 H14B 0.960 no . .
C14 H14C 0.960 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 C3 100.9(3) yes . . .
C2 S2 C4 101.3(3) yes . . .
C3 S3 C5 95.2(3) yes . . .
C4 S4 C5 95.1(3) yes . . .
C6 S5 C7 95.1(3) yes . . .
C6 S6 C8 96.1(3) yes . . .
C7 S7 C9 104.0(3) yes . . .
C8 S8 C12 104.1(3) yes . . .
F2 F1 F4 117(2) yes . . .
F2 F1 B1 66.0(18) yes . . .
F4 F1 B1 51.9(12) yes . . .
F1 F2 F4 123(3) yes . . 3_655
F1 F2 B1 66.7(16) yes . . .
F4 F2 B1 56.5(15) yes 3_655 . .
F3 F3 B1 55.6(8) yes 3_655 . .
F1 F4 F2 81.9(16) yes . . 3_655
F1 F4 B1 55.1(11) yes . . .
F2 F4 B1 59.8(14) yes 3_655 . .
F6 F5 F6 62(3) yes . . 2_555
F6 F5 F8 109(3) yes . . .
F6 F5 B2 60(2) yes . . .
F6 F5 F8 103(3) yes 2_555 . .
F6 F5 B2 58(2) yes 2_555 . .
F8 F5 B2 55.3(13) yes . . .
F5 F6 F5 115(3) yes . . 2_555
F5 F6 F6 62(3) yes . . 2_555
F5 F6 F7 89(3) yes . . .
F5 F6 B2 69(2) yes . . .
F5 F6 F6 57(3) yes 2_555 . 2_555
F5 F6 F7 96(3) yes 2_555 . .
F5 F6 B2 67(3) yes 2_555 . .
F6 F6 F7 110(3) yes 2_555 . .
F6 F6 B2 61.3(19) yes 2_555 . .
F7 F6 B2 49.1(11) yes . . .
F6 F7 F8 85.5(14) yes . . .
F6 F7 B2 51.2(15) yes . . .
F8 F7 B2 53.6(8) yes . . .
F5 F8 F7 72.2(12) yes . . .
F5 F8 B2 54.1(15) yes . . .
F7 F8 B2 45.3(6) yes . . .
S1 C1 C2 118.3(5) yes . . .
S2 C2 C1 118.6(7) yes . . .
S1 C3 S3 114.5(3) yes . . .
S1 C3 C4 129.3(4) yes . . .
S3 C3 C4 116.2(4) yes . . .
S2 C4 S4 114.4(3) yes . . .
S2 C4 C3 128.2(4) yes . . .
S4 C4 C3 117.4(4) yes . . .
S3 C5 S4 116.0(3) yes . . .
S3 C5 C6 123.3(4) yes . . .
S4 C5 C6 120.6(4) yes . . .
S5 C6 S6 116.1(3) yes . . .
S5 C6 C5 123.0(4) yes . . .
S6 C6 C5 120.9(4) yes . . .
S5 C7 S7 122.5(3) yes . . .
S5 C7 C8 116.1(4) yes . . .
S7 C7 C8 121.3(4) yes . . .
S6 C8 S8 123.1(3) yes . . .
S6 C8 C7 116.6(4) yes . . .
S8 C8 C7 120.3(4) yes . . .
S7 C9 C10 108.9(4) yes . . .
O1 C10 C9 106.6(6) yes . . .
O1 C10 C11 110.3(6) yes . . .
C9 C10 C11 112.2(6) yes . . .
S8 C12 C13 113.7(5) yes . . .
O2 C13 C12 106.4(5) yes . . .
O2 C13 C14 111.2(5) yes . . .
C12 C13 C14 110.3(6) yes . . .
F1 B1 F1 103.1(13) yes . . 3_655
F1 B1 F2 47.3(18) yes . . .
F1 B1 F2 92.7(18) yes . . 3_655
F1 B1 F3 96.1(10) yes . . .
F1 B1 F3 156.8(12) yes . . 3_655
F1 B1 F4 73.0(15) yes . . .
F1 B1 F4 110.8(15) yes . . 3_655
F1 B1 F2 92.7(18) yes 3_655 . .
F1 B1 F2 47.3(18) yes 3_655 . 3_655
F1 B1 F3 156.8(12) yes 3_655 . .
F1 B1 F3 96.1(10) yes 3_655 . 3_655
F1 B1 F4 110.8(15) yes 3_655 . .
F1 B1 F4 73.0(15) yes 3_655 . 3_655
F2 B1 F2 119.0(18) yes . . 3_655
F2 B1 F3 90.8(14) yes . . .
F2 B1 F3 145.3(15) yes . . 3_655
F2 B1 F4 119.7(18) yes . . .
F2 B1 F4 63.6(18) yes . . 3_655
F2 B1 F3 145.3(15) yes 3_655 . .
F2 B1 F3 90.8(14) yes 3_655 . 3_655
F2 B1 F4 63.6(18) yes 3_655 . .
F2 B1 F4 119.7(18) yes 3_655 . 3_655
F3 B1 F3 68.9(11) yes . . 3_655
F3 B1 F4 87.1(13) yes . . .
F3 B1 F4 88.2(14) yes . . 3_655
F3 B1 F4 88.2(14) yes 3_655 . .
F3 B1 F4 87.1(13) yes 3_655 . 3_655
F4 B1 F4 174.2(19) yes . . 3_655
F5 B2 F5 94(3) yes . . 2_555
F5 B2 F6 52(3) yes . . .
F5 B2 F6 55(3) yes . . 2_555
F5 B2 F7 96.9(13) yes . . .
F5 B2 F7 108.0(13) yes . . 2_555
F5 B2 F8 70.6(14) yes . . .
F5 B2 F8 163.2(19) yes . . 2_555
F5 B2 F6 55(3) yes 2_555 . .
F5 B2 F6 52(3) yes 2_555 . 2_555
F5 B2 F7 108.0(13) yes 2_555 . .
F5 B2 F7 96.9(13) yes 2_555 . 2_555
F5 B2 F8 163.2(19) yes 2_555 . .
F5 B2 F8 70.6(14) yes 2_555 . 2_555
F6 B2 F6 57(2) yes . . 2_555
F6 B2 F7 79.7(15) yes . . .
F6 B2 F7 137(2) yes . . 2_555
F6 B2 F8 115(3) yes . . .
F6 B2 F8 112(2) yes . . 2_555
F6 B2 F7 137(2) yes 2_555 . .
F6 B2 F7 79.7(15) yes 2_555 . 2_555
F6 B2 F8 112(2) yes 2_555 . .
F6 B2 F8 115(3) yes 2_555 . 2_555
F7 B2 F7 143(3) yes . . 2_555
F7 B2 F8 81.1(11) yes . . .
F7 B2 F8 82.4(11) yes . . 2_555
F7 B2 F8 82.4(11) yes 2_555 . .
F7 B2 F8 81.1(11) yes 2_555 . 2_555
F8 B2 F8 125.5(19) yes . . 2_555
C10 O1 H1 109.480 no . . .
C13 O2 H2 109.466 no . . .
S1 C1 H1A 107.735 no . . .
S1 C1 H1B 107.733 no . . .
C2 C1 H1A 107.743 no . . .
C2 C1 H1B 107.738 no . . .
H1A C1 H1B 107.127 no . . .
S2 C2 H2A 107.675 no . . .
S2 C2 H2B 107.675 no . . .
C1 C2 H2A 107.645 no . . .
C1 C2 H2B 107.664 no . . .
H2A C2 H2B 107.072 no . . .
S7 C9 H9A 109.906 no . . .
S7 C9 H9B 109.896 no . . .
C10 C9 H9A 109.911 no . . .
C10 C9 H9B 109.894 no . . .
H9A C9 H9B 108.321 no . . .
O1 C10 H10 109.232 no . . .
C9 C10 H10 109.239 no . . .
C11 C10 H10 109.222 no . . .
C10 C11 H11A 109.472 no . . .
C10 C11 H11B 109.470 no . . .
C10 C11 H11C 109.476 no . . .
H11A C11 H11B 109.474 no . . .
H11A C11 H11C 109.469 no . . .
H11B C11 H11C 109.467 no . . .
S8 C12 H12A 108.829 no . . .
S8 C12 H12B 108.823 no . . .
C13 C12 H12A 108.821 no . . .
C13 C12 H12B 108.815 no . . .
H12A C12 H12B 107.682 no . . .
O2 C13 H13 109.587 no . . .
C12 C13 H13 109.592 no . . .
C14 C13 H13 109.595 no . . .
C13 C14 H14A 109.463 no . . .
C13 C14 H14B 109.468 no . . .
C13 C14 H14C 109.472 no . . .
H14A C14 H14B 109.477 no . . .
H14A C14 H14C 109.470 no . . .
H14B C14 H14C 109.478 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
C1 S1 C3 S3 166.6(5) no . . . .
C1 S1 C3 C4 -11.8(6) no . . . .
C3 S1 C1 C2 40.7(8) no . . . .
C2 S2 C4 S4 169.3(4) no . . . .
C2 S2 C4 C3 -13.0(6) no . . . .
C4 S2 C2 C1 42.3(6) no . . . .
C3 S3 C5 S4 -3.0(4) no . . . .
C3 S3 C5 C6 174.6(4) no . . . .
C5 S3 C3 S1 -177.8(3) no . . . .
C5 S3 C3 C4 0.9(4) no . . . .
C4 S4 C5 S3 3.6(4) no . . . .
C4 S4 C5 C6 -174.1(4) no . . . .
C5 S4 C4 S2 174.9(3) no . . . .
C5 S4 C4 C3 -3.1(4) no . . . .
C6 S5 C7 S7 178.6(4) no . . . .
C6 S5 C7 C8 3.0(4) no . . . .
C7 S5 C6 S6 -2.2(4) no . . . .
C7 S5 C6 C5 -179.8(4) no . . . .
C6 S6 C8 S8 179.0(4) no . . . .
C6 S6 C8 C7 1.1(4) no . . . .
C8 S6 C6 S5 0.9(4) no . . . .
C8 S6 C6 C5 178.7(4) no . . . .
C7 S7 C9 C10 -173.1(3) no . . . .
C9 S7 C7 S5 8.1(4) no . . . .
C9 S7 C7 C8 -176.4(4) no . . . .
C8 S8 C12 C13 93.3(4) no . . . .
C12 S8 C8 S6 -5.8(5) no . . . .
C12 S8 C8 C7 172.0(4) no . . . .
F2 F1 F4 F2 68(3) no . . . 3_655
F2 F1 F4 B1 10(3) no . . . .
F4 F1 F2 F4 -13(4) no . . . 3_655
F4 F1 F2 B1 -8(2) no . . . .
F2 F1 B1 F1 81.4(19) no . . . 3_655
F2 F1 B1 F2 0.0(17) no . . . .
F2 F1 B1 F2 128.1(19) no . . . 3_655
F2 F1 B1 F3 -85.5(18) no . . . .
F2 F1 B1 F3 -133(3) no . . . 3_655
F2 F1 B1 F4 -171(2) no . . . .
F2 F1 B1 F4 5(2) no . . . 3_655
B1 F1 F2 F4 -5(2) no . . . 3_655
B1 F1 F2 B1 0.0(5) no . . . .
F4 F1 B1 F1 -108.0(11) no . . . 3_655
F4 F1 B1 F2 170.5(15) no . . . .
F4 F1 B1 F2 -61.3(11) no . . . 3_655
F4 F1 B1 F3 85.0(12) no . . . .
F4 F1 B1 F3 37(3) no . . . 3_655
F4 F1 B1 F4 0.0(11) no . . . .
F4 F1 B1 F4 175.4(14) no . . . 3_655
B1 F1 F4 F2 58.7(10) no . . . 3_655
B1 F1 F4 B1 0.0(6) no . . . .
F1 F2 F4 F1 -49(3) no . . 3_655 3_655
F1 F2 F4 B1 6(3) no . . 3_655 .
F1 F2 B1 F1 0.0(10) no . . . .
F1 F2 B1 F1 -105.4(16) no . . . 3_655
F1 F2 B1 F2 -64(2) no . . . 3_655
F1 F2 B1 F3 97.5(15) no . . . .
F1 F2 B1 F3 149.8(19) no . . . 3_655
F1 F2 B1 F4 10(3) no . . . .
F1 F2 B1 F4 -175(2) no . . . 3_655
F4 F2 B1 F1 175(2) no 3_655 . . .
F4 F2 B1 F1 69.5(13) no 3_655 . . 3_655
F4 F2 B1 F2 110.9(14) no 3_655 . . 3_655
F4 F2 B1 F3 -87.6(14) no 3_655 . . .
F4 F2 B1 F3 -35(3) no 3_655 . . 3_655
F4 F2 B1 F4 -174.7(16) no 3_655 . . .
F4 F2 B1 F4 0.0(11) no 3_655 . . 3_655
B1 F2 F4 F1 -54.1(10) no . . 3_655 3_655
B1 F2 F4 B1 0.0(6) no . . 3_655 .
F3 F3 B1 F1 -161.8(8) no 3_655 . . .
F3 F3 B1 F1 52(3) no 3_655 . . 3_655
F3 F3 B1 F2 151.1(9) no 3_655 . . .
F3 F3 B1 F2 -58.0(16) no 3_655 . . 3_655
F3 F3 B1 F3 -0.0(8) no 3_655 . . 3_655
F3 F3 B1 F4 -89.2(9) no 3_655 . . .
F3 F3 B1 F4 87.6(9) no 3_655 . . 3_655
B1 F3 F3 B1 0.0 no . . 3_655 .
F1 F4 B1 F1 0.0(9) no . . . .
F1 F4 B1 F1 98.0(13) no . . . 3_655
F1 F4 B1 F2 -8.0(13) no . . . .
F1 F4 B1 F2 102.0(12) no . . . 3_655
F1 F4 B1 F3 -97.3(9) no . . . .
F1 F4 B1 F3 -166.2(11) no . . . 3_655
F2 F4 B1 F1 -102.0(16) no 3_655 . . .
F2 F4 B1 F1 -4.0(17) no 3_655 . . 3_655
F2 F4 B1 F2 -109.9(18) no 3_655 . . .
F2 F4 B1 F2 0.0(14) no 3_655 . . 3_655
F2 F4 B1 F3 160.8(16) no 3_655 . . .
F2 F4 B1 F3 91.8(15) no 3_655 . . 3_655
F6 F5 F6 F5 -20(3) no . . 2_555 2_555
F6 F5 F6 F6 0.0(15) no . . 2_555 .
F6 F5 F6 F7 -111(3) no . . 2_555 2_555
F6 F5 F6 B2 -70(2) no . . 2_555 .
F6 F5 F6 F5 18(3) no 2_555 . . 2_555
F6 F5 F6 F6 0.0(15) no 2_555 . . 2_555
F6 F5 F6 F7 114(3) no 2_555 . . .
F6 F5 F6 B2 68(2) no 2_555 . . .
F6 F5 F8 F7 -19(3) no . . . .
F6 F5 F8 B2 28(3) no . . . .
F8 F5 F6 F5 -76(3) no . . . 2_555
F8 F5 F6 F6 -95(2) no . . . 2_555
F8 F5 F6 F7 20(3) no . . . .
F8 F5 F6 B2 -27(2) no . . . .
F6 F5 B2 F5 38(3) no . . . 2_555
F6 F5 B2 F6 -0.0(19) no . . . .
F6 F5 B2 F6 74(3) no . . . 2_555
F6 F5 B2 F7 -71(3) no . . . .
F6 F5 B2 F7 136(3) no . . . 2_555
F6 F5 B2 F8 -149(3) no . . . .
B2 F5 F6 F5 -49(2) no . . . 2_555
B2 F5 F6 F6 -68.0(14) no . . . 2_555
B2 F5 F6 F7 46.1(10) no . . . .
B2 F5 F6 B2 0.0(5) no . . . .
F6 F5 F8 F7 -83(2) no 2_555 . . .
F6 F5 F8 B2 -36.1(19) no 2_555 . . .
F8 F5 F6 F5 85(3) no . . 2_555 2_555
F8 F5 F6 F6 104.6(19) no . . 2_555 .
F8 F5 F6 F7 -6(2) no . . 2_555 2_555
F8 F5 F6 B2 34.7(15) no . . 2_555 .
F6 F5 B2 F5 -35.9(18) no 2_555 . . 2_555
F6 F5 B2 F6 -74(2) no 2_555 . . .
F6 F5 B2 F6 0.0(16) no 2_555 . . 2_555
F6 F5 B2 F7 -145(2) no 2_555 . . .
F6 F5 B2 F7 63(2) no 2_555 . . 2_555
F6 F5 B2 F8 137.5(19) no 2_555 . . .
B2 F5 F6 F5 50(2) no . . 2_555 2_555
B2 F5 F6 F6 69.9(14) no . . 2_555 .
B2 F5 F6 F7 -40.7(11) no . . 2_555 2_555
B2 F5 F6 B2 0.0(5) no . . 2_555 .
F8 F5 B2 F5 -173.4(8) no . . . 2_555
F8 F5 B2 F6 149.0(14) no . . . .
F8 F5 B2 F6 -137.5(13) no . . . 2_555
F8 F5 B2 F7 78.0(12) no . . . .
F8 F5 B2 F7 -74.8(14) no . . . 2_555
F8 F5 B2 F8 0.0(7) no . . . .
B2 F5 F8 F7 -47.2(6) no . . . .
B2 F5 F8 B2 0.00(10) no . . . .
F5 F6 F6 F5 160(3) no . . 2_555 2_555
F5 F6 F6 F5 0.0(15) no . . 2_555 .
F5 F6 F6 F7 83(3) no . . 2_555 2_555
F5 F6 F6 B2 80(3) no . . 2_555 .
F5 F6 F7 F8 -17(3) no . . . .
F5 F6 F7 B2 -62.8(19) no . . . .
F5 F6 B2 F5 -0.0(14) no . . . .
F5 F6 B2 F5 -132(3) no . . . 2_555
F5 F6 B2 F6 -68.5(18) no . . . 2_555
F5 F6 B2 F7 107(2) no . . . .
F5 F6 B2 F7 -74(4) no . . . 2_555
F5 F6 B2 F8 33(3) no . . . .
F5 F6 B2 F8 -175.2(18) no . . . 2_555
F5 F6 F6 F5 0.0(15) no 2_555 . 2_555 2_555
F5 F6 F6 F5 -160(3) no 2_555 . 2_555 .
F5 F6 F6 F7 -77(3) no 2_555 . 2_555 2_555
F5 F6 F6 B2 -80(3) no 2_555 . 2_555 .
F5 F6 F7 F8 98(2) no 2_555 . . .
F5 F6 F7 B2 52.6(17) no 2_555 . . .
F5 F6 B2 F5 132(3) no 2_555 . . .
F5 F6 B2 F5 0.0(13) no 2_555 . . 2_555
F5 F6 B2 F6 63.3(17) no 2_555 . . 2_555
F5 F6 B2 F7 -120.8(17) no 2_555 . . .
F5 F6 B2 F7 57(3) no 2_555 . . 2_555
F5 F6 B2 F8 164.2(16) no 2_555 . . .
F5 F6 B2 F8 -43.5(19) no 2_555 . . 2_555
F6 F6 F7 F8 42(4) no 2_555 . . .
F6 F6 F7 B2 -4(3) no 2_555 . . .
F7 F6 F6 F5 83(3) no . . 2_555 2_555
F7 F6 F6 F5 -77(3) no . . 2_555 .
F7 F6 F6 F7 7(5) no . . 2_555 2_555
F7 F6 F6 B2 3(3) no . . 2_555 .
F6 F6 B2 F5 68(3) no 2_555 . . .
F6 F6 B2 F5 -63(3) no 2_555 . . 2_555
F6 F6 B2 F6 0(3) no 2_555 . . 2_555
F6 F6 B2 F7 176(3) no 2_555 . . .
F6 F6 B2 F7 -6(4) no 2_555 . . 2_555
F6 F6 B2 F8 101(3) no 2_555 . . .
F6 F6 B2 F8 -107(3) no 2_555 . . 2_555
B2 F6 F6 F5 80.0(17) no . . 2_555 2_555
B2 F6 F6 F5 -80.0(17) no . . 2_555 .
B2 F6 F6 F7 3(3) no . . 2_555 2_555
B2 F6 F6 B2 0.0 no . . 2_555 .
F7 F6 B2 F5 -107.4(15) no . . . .
F7 F6 B2 F5 120.8(13) no . . . 2_555
F7 F6 B2 F6 -175.9(17) no . . . 2_555
F7 F6 B2 F7 0.0(5) no . . . .
F7 F6 B2 F7 178.2(18) no . . . 2_555
F7 F6 B2 F8 -74.9(11) no . . . .
F7 F6 B2 F8 77.4(12) no . . . 2_555
B2 F6 F7 F8 45.5(12) no . . . .
B2 F6 F7 B2 0.00(5) no . . . .
F6 F7 F8 F5 13.0(15) no . . . .
F6 F7 F8 B2 -43.7(15) no . . . .
F6 F7 B2 F5 49(3) no . . . .
F6 F7 B2 F5 -47(3) no . . . 2_555
F6 F7 B2 F6 0(2) no . . . .
F6 F7 B2 F6 5(2) no . . . 2_555
F6 F7 B2 F7 -178(2) no . . . 2_555
F6 F7 B2 F8 118(2) no . . . .
F6 F7 B2 F8 -114(2) no . . . 2_555
F8 F7 B2 F5 -69.0(6) no . . . .
F8 F7 B2 F5 -165.4(18) no . . . 2_555
F8 F7 B2 F6 -117.9(9) no . . . .
F8 F7 B2 F6 -112.9(10) no . . . 2_555
F8 F7 B2 F7 64.1(12) no . . . 2_555
F8 F7 B2 F8 0.0(6) no . . . .
F8 F7 B2 F8 127.9(15) no . . . 2_555
B2 F7 F8 F5 56.7(12) no . . . .
B2 F7 F8 B2 0.0(12) no . . . .
F5 F8 B2 F5 0.0(11) no . . . .
F5 F8 B2 F6 -26.5(14) no . . . .
F5 F8 B2 F6 36.5(14) no . . . 2_555
F5 F8 B2 F7 -100.6(13) no . . . .
F5 F8 B2 F7 112.2(14) no . . . 2_555
F5 F8 B2 F8 -174.6(11) no . . . 2_555
F7 F8 B2 F5 100.6(10) no . . . .
F7 F8 B2 F6 74.1(7) no . . . .
F7 F8 B2 F6 137.2(16) no . . . 2_555
F7 F8 B2 F7 0.0(6) no . . . .
F7 F8 B2 F7 -147.2(17) no . . . 2_555
F7 F8 B2 F8 -73.9(11) no . . . 2_555
S1 C1 C2 S2 -61.9(10) no . . . .
S1 C3 C4 S2 2.3(9) no . . . .
S1 C3 C4 S4 179.9(4) no . . . .
S3 C3 C4 S2 -176.1(4) no . . . .
S3 C3 C4 S4 1.6(6) no . . . .
S3 C5 C6 S5 -1.2(6) no . . . .
S3 C5 C6 S6 -178.8(3) no . . . .
S4 C5 C6 S5 176.3(3) no . . . .
S4 C5 C6 S6 -1.3(6) no . . . .
S5 C7 C8 S6 -2.9(6) no . . . .
S5 C7 C8 S8 179.3(3) no . . . .
S7 C7 C8 S6 -178.6(3) no . . . .
S7 C7 C8 S8 3.5(7) no . . . .
S7 C9 C10 O1 -56.8(6) no . . . .
S7 C9 C10 C11 -177.6(4) no . . . .
S8 C12 C13 O2 -63.0(6) no . . . .
S8 C12 C13 C14 176.2(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 3.528(3) no . .
S3 S5 3.281(2) no . .
S4 S6 3.153(2) no . .
S5 C9 3.121(6) no . .
S6 O2 2.970(5) no . .
S6 C12 3.145(6) no . .
S6 C13 3.688(6) no . .
S7 S8 3.1526(19) no . .
S7 O1 2.892(5) no . .
S8 O2 3.106(5) no . .
O2 C8 3.268(7) no . .
C1 C4 3.028(9) no . .
C2 C3 3.016(9) no . .
C8 C13 3.638(8) no . .
S1 F5 3.55(3) no . 8_555
S1 F7 3.418(11) no . 8_555
S1 F8 3.637(16) no . 8_555
S1 C14 3.697(7) no . 7_555
S2 O1 3.345(5) no . 8_555
S3 S5 3.562(2) no . 3_655
S3 C6 3.670(5) no . 3_655
S3 C14 3.554(7) no . 7_555
S4 S6 3.468(3) no . 3_655
S4 F1 3.70(2) no . .
S4 F2 3.54(3) no . 3_655
S4 O2 3.211(5) no . 3_555
S4 C6 3.622(5) no . 3_655
S5 S3 3.562(2) no . 3_655
S5 F3 3.576(13) no . 5_455
S5 F3 3.457(13) no . 7_555
S5 C3 3.610(6) no . 3_655
S6 S4 3.468(3) no . 3_655
S6 F1 3.303(17) no . .
S6 F2 3.69(3) no . .
S6 O2 3.303(5) no . 3_555
S7 C3 3.600(6) no . 3_555
S8 F5 3.66(3) no . .
S8 F8 3.546(16) no . .
F1 S4 3.70(2) no . .
F1 S6 3.303(17) no . .
F1 O2 2.96(2) no . 3_555
F1 C14 3.68(3) no . .
F2 S4 3.54(3) no . 3_655
F2 S6 3.69(3) no . .
F2 C11 3.57(3) no . 5_545
F3 S5 3.576(13) no . 5_545
F3 S5 3.457(13) no . 7_545
F3 C9 3.571(18) no . 5_545
F4 O2 3.06(3) no . 3_555
F4 C9 3.57(3) no . 7_545
F4 C13 3.26(3) no . 3_555
F4 C14 3.38(3) no . 3_555
F5 S1 3.55(3) no . 8_554
F5 S8 3.66(3) no . .
F5 O1 3.60(3) no . 6_555
F5 C10 3.65(3) no . 6_555
F5 C12 3.33(3) no . .
F6 O1 3.68(4) no . 6_555
F6 C10 3.36(4) no . 6_555
F6 C11 3.32(3) no . 6_555
F6 C12 3.35(4) no . 2_555
F7 S1 3.418(11) no . 8_554
F7 O1 3.566(16) no . 6_455
F7 C11 3.456(14) no . 6_455
F7 C12 3.337(12) no . 2_555
F7 C13 3.322(11) no . 2_555
F7 C14 3.416(12) no . 2_555
F8 S1 3.637(16) no . 8_554
F8 S8 3.546(16) no . .
F8 O1 3.169(19) no . 6_455
F8 C1 3.677(17) no . 8_554
F8 C12 3.519(18) no . .
O1 S2 3.345(5) no . 8_554
O1 F5 3.60(3) no . 6_455
O1 F6 3.68(4) no . 6_455
O1 F7 3.566(16) no . 6_555
O1 F8 3.169(19) no . 6_555
O1 C2 3.335(9) no . 8_554
O1 C11 3.614(8) no . 2_565
O2 S4 3.211(5) no . 3_555
O2 S6 3.303(5) no . 3_555
O2 F1 2.96(2) no . 3_555
O2 F4 3.06(3) no . 3_555
O2 O2 2.877(6) no . 3_555
C1 F8 3.677(17) no . 8_555
C2 O1 3.335(9) no . 8_555
C3 S5 3.610(6) no . 3_655
C3 S7 3.600(6) no . 3_555
C3 C7 3.670(8) no . 3_655
C4 C8 3.684(8) no . 3_655
C5 C5 3.335(7) no . 3_655
C5 C6 3.451(7) no . 3_655
C6 S3 3.670(5) no . 3_655
C6 S4 3.622(5) no . 3_655
C6 C5 3.451(7) no . 3_655
C7 C3 3.670(8) no . 3_655
C8 C4 3.684(8) no . 3_655
C9 F3 3.571(18) no . 5_455
C9 F4 3.57(3) no . 7_555
C10 F5 3.65(3) no . 6_455
C10 F6 3.36(4) no . 6_455
C11 F2 3.57(3) no . 5_455
C11 F6 3.32(3) no . 6_455
C11 F7 3.456(14) no . 6_555
C11 O1 3.614(8) no . 2_565
C12 F5 3.33(3) no . .
C12 F6 3.35(4) no . 2_555
C12 F7 3.337(12) no . 2_555
C12 F8 3.519(18) no . .
C13 F4 3.26(3) no . 3_555
C13 F7 3.322(11) no . 2_555
C14 S1 3.697(7) no . 7_545
C14 S3 3.554(7) no . 7_545
C14 F1 3.68(3) no . .
C14 F4 3.38(3) no . 3_555
C14 F7 3.416(12) no . 2_555
S1 H2A 3.5977 no . .
S1 H2B 2.9348 no . .
S2 H1A 3.5801 no . .
S2 H1B 2.9241 no . .
S5 H9A 2.7954 no . .
S5 H9B 3.0928 no . .
S6 H2 3.6432 no . .
S6 H12B 2.6200 no . .
S7 H1 3.6154 no . .
S7 H10 2.8299 no . .
S8 H13 2.9253 no . .
O1 H9A 3.1756 no . .
O1 H9B 2.5554 no . .
O1 H11A 3.2155 no . .
O1 H11B 2.6044 no . .
O1 H11C 2.5918 no . .
O2 H12A 3.1960 no . .
O2 H12B 2.5288 no . .
O2 H14A 2.5289 no . .
O2 H14B 3.2247 no . .
O2 H14C 2.7180 no . .
C3 H1A 3.5498 no . .
C3 H1B 3.0208 no . .
C3 H2B 3.2171 no . .
C4 H1B 3.2435 no . .
C4 H2A 3.5501 no . .
C4 H2B 3.0019 no . .
C7 H9A 2.8790 no . .
C7 H9B 2.9864 no . .
C8 H12A 3.5776 no . .
C8 H12B 2.7432 no . .
C9 H1 3.0531 no . .
C9 H11A 2.6898 no . .
C9 H11B 3.3136 no . .
C9 H11C 2.6840 no . .
C11 H1 2.5236 no . .
C11 H9A 2.7073 no . .
C11 H9B 2.6728 no . .
C12 H2 3.0826 no . .
C12 H14A 2.7493 no . .
C12 H14B 2.5801 no . .
C12 H14C 3.3006 no . .
C14 H2 2.5640 no . .
C14 H12A 2.6214 no . .
C14 H12B 2.6771 no . .
H1 H9B 3.3116 no . .
H1 H10 2.1843 no . .
H1 H11A 3.3938 no . .
H1 H11B 2.4149 no . .
H1 H11C 2.7997 no . .
H1A H2A 2.2018 no . .
H1A H2B 2.2502 no . .
H1B H2A 2.2508 no . .
H1B H2B 2.7522 no . .
H2 H12B 3.2931 no . .
H2 H13 2.2000 no . .
H2 H14A 2.7157 no . .
H2 H14B 3.4561 no . .
H2 H14C 2.5652 no . .
H9A H10 2.3331 no . .
H9A H11A 2.5460 no . .
H9A H11B 3.5734 no . .
H9A H11C 2.9940 no . .
H9B H10 2.8270 no . .
H9B H11A 2.9511 no . .
H9B H11B 3.5452 no . .
H9B H11C 2.5027 no . .
H10 H11A 2.3441 no . .
H10 H11B 2.3350 no . .
H10 H11C 2.8259 no . .
H12A H13 2.3815 no . .
H12A H14A 3.0080 no . .
H12A H14B 2.3543 no . .
H12A H14C 3.4556 no . .
H12B H13 2.8377 no . .
H12B H14A 2.5964 no . .
H12B H14B 2.8386 no . .
H12B H14C 3.5785 no . .
H13 H14A 2.8164 no . .
H13 H14B 2.4073 no . .
H13 H14C 2.2744 no . .
S1 H9B 3.0028 no . 3_655
S1 H10 3.0927 no . 3_555
S1 H14B 2.9462 no . 7_555
S1 H14C 3.6044 no . 7_555
S2 H1 3.0980 no . 8_555
S2 H11A 3.5353 no . 7_545
S2 H11B 3.3927 no . 7_545
S2 H11C 3.6053 no . 7_545
S2 H12B 3.6585 no . 3_655
S3 H9A 3.5971 no . 3_555
S3 H14A 3.3824 no . 7_555
S3 H14B 3.3330 no . 7_555
S3 H14C 3.3591 no . 7_555
S4 H2 3.1926 no . 3_555
S4 H13 3.5979 no . 3_555
S5 H14C 3.5595 no . 5_555
S6 H2 3.1275 no . 3_555
S7 H2A 3.0695 no . 8_554
S7 H2B 3.1503 no . 3_655
S8 H1A 3.3417 no . 8_554
S8 H2B 3.0746 no . 3_655
F1 H2 2.1500 no . 3_555
F1 H11A 3.5414 no . 5_545
F1 H12B 2.9712 no . .
F1 H14A 2.8182 no . .
F1 H14C 3.6068 no . 3_555
F2 H2 3.1251 no . 1_655
F2 H2 3.2022 no . 3_555
F2 H9A 3.2554 no . 5_545
F2 H11A 2.6652 no . 5_545
F2 H12B 2.8753 no . .
F2 H13 3.5847 no . 1_655
F2 H14A 3.1037 no . .
F3 H2 3.5268 no . 3_555
F3 H9A 2.6070 no . 5_545
F3 H9A 3.4711 no . 7_545
F3 H11A 3.5306 no . 5_545
F3 H14A 2.8931 no . .
F3 H14C 3.5732 no . 3_555
F4 H2 2.3503 no . 3_555
F4 H9A 2.8279 no . 7_545
F4 H9B 3.5049 no . 7_545
F4 H11A 3.0500 no . 7_545
F4 H13 2.9563 no . 3_555
F4 H14A 3.4726 no . .
F4 H14C 2.6929 no . 3_555
F5 H1 3.0104 no . 6_555
F5 H1A 3.3331 no . 8_554
F5 H10 3.0486 no . 6_555
F5 H11B 3.0231 no . 5_545
F5 H11B 3.4123 no . 6_555
F5 H12A 2.4887 no . .
F5 H12A 3.5605 no . 2_555
F6 H1 3.3665 no . 5_545
F6 H1 3.1637 no . 6_555
F6 H10 2.7858 no . 6_555
F6 H11A 3.5844 no . 6_555
F6 H11B 3.2338 no . 5_545
F6 H11B 2.6569 no . 6_555
F6 H12A 3.4135 no . .
F6 H12A 2.3981 no . 2_555
F6 H14B 3.1991 no . 2_555
F7 H9B 3.2033 no . 6_455
F7 H10 3.6952 no . 6_555
F7 H11C 2.5615 no . 6_455
F7 H12A 2.6430 no . 2_555
F7 H13 2.8824 no . 2_555
F7 H14B 2.7927 no . 2_555
F8 H1 3.3157 no . 6_455
F8 H1A 2.9566 no . 8_554
F8 H11C 2.9390 no . 5_445
F8 H11C 3.4581 no . 6_455
F8 H12A 2.9444 no . .
F8 H13 3.3680 no . .
O1 H2A 2.5724 no . 8_554
O1 H11B 2.8582 no . 2_565
O1 H11C 3.5141 no . 2_565
O2 H2 2.8333 no . 3_555
O2 H14A 3.6116 no . 3_555
C1 H1B 3.6098 no . 6_556
C1 H2A 3.4795 no . 6_456
C1 H2B 3.3132 no . 6_456
C2 H1 3.3411 no . 8_555
C2 H1B 2.9227 no . 6_556
C7 H2B 3.3010 no . 3_655
C8 H2B 3.3073 no . 3_655
C9 H14C 3.6018 no . 5_555
C10 H2A 3.5292 no . 8_554
C10 H11B 3.6811 no . 2_565
C10 H14B 3.6640 no . 5_455
C11 H1 2.8993 no . 2_565
C11 H11B 3.6427 no . 2_565
C11 H12A 3.2095 no . 5_455
C11 H12B 3.4651 no . 5_455
C11 H13 3.3423 no . 5_555
C12 H11A 3.2098 no . 5_545
C12 H11B 3.5484 no . 5_545
C13 H11C 3.5430 no . 5_445
C14 H9B 3.4628 no . 5_445
B1 H2 3.1680 no . 1_655
B1 H2 3.1680 no . 3_555
B1 H9A 3.4912 no . 5_545
B1 H9A 3.4912 no . 7_545
B1 H14A 3.5700 no . .
B1 H14A 3.5700 no . 3_655
B2 H11C 3.4451 no . 5_445
B2 H11C 3.4451 no . 6_455
B2 H12A 3.1179 no . .
B2 H12A 3.1179 no . 2_555
H1 S2 3.0980 no . 8_554
H1 F5 3.0104 no . 6_455
H1 F6 3.3665 no . 5_455
H1 F6 3.1637 no . 6_455
H1 F8 3.3157 no . 6_555
H1 C2 3.3411 no . 8_554
H1 C11 2.8993 no . 2_565
H1 H1 3.3118 no . 2_565
H1 H2A 2.7085 no . 8_554
H1 H11A 3.4824 no . 2_565
H1 H11B 2.0802 no . 2_565
H1 H11C 2.9473 no . 2_565
H1A S8 3.3417 no . 8_555
H1A F5 3.3331 no . 8_555
H1A F8 2.9566 no . 8_555
H1A H1B 3.1895 no . 6_556
H1A H2B 3.3831 no . 6_456
H1B C1 3.6098 no . 6_456
H1B C2 2.9227 no . 6_456
H1B H1A 3.1895 no . 6_456
H1B H2A 2.5374 no . 6_456
H1B H2B 2.4505 no . 6_456
H2 S4 3.1926 no . 3_555
H2 S6 3.1275 no . 3_555
H2 F1 2.1500 no . 3_555
H2 F2 3.1251 no . 1_455
H2 F2 3.2022 no . 3_555
H2 F3 3.5268 no . 3_555
H2 F4 2.3503 no . 3_555
H2 O2 2.8333 no . 3_555
H2 B1 3.1680 no . 1_455
H2 H2 2.9366 no . 3_555
H2 H12B 3.6774 no . 3_555
H2 H14A 3.0770 no . 3_555
H2A S7 3.0695 no . 8_555
H2A O1 2.5724 no . 8_555
H2A C1 3.4795 no . 6_556
H2A C10 3.5292 no . 8_555
H2A H1 2.7085 no . 8_555
H2A H1B 2.5374 no . 6_556
H2A H2B 3.6998 no . 6_456
H2A H10 3.5024 no . 8_555
H2B S7 3.1503 no . 3_655
H2B S8 3.0746 no . 3_655
H2B C1 3.3132 no . 6_556
H2B C7 3.3010 no . 3_655
H2B C8 3.3073 no . 3_655
H2B H1A 3.3831 no . 6_556
H2B H1B 2.4505 no . 6_556
H2B H2A 3.6998 no . 6_556
H9A S3 3.5971 no . 3_555
H9A F2 3.2554 no . 5_455
H9A F3 2.6070 no . 5_455
H9A F3 3.4711 no . 7_555
H9A F4 2.8279 no . 7_555
H9A B1 3.4912 no . 5_455
H9A H14C 3.4376 no . 5_555
H9B S1 3.0028 no . 3_655
H9B F4 3.5049 no . 7_555
H9B F7 3.2033 no . 6_555
H9B C14 3.4628 no . 5_555
H9B H13 3.4578 no . 5_555
H9B H14B 3.2946 no . 5_555
H9B H14C 2.8723 no . 5_555
H10 S1 3.0927 no . 3_555
H10 F5 3.0486 no . 6_455
H10 F6 2.7858 no . 6_455
H10 F7 3.6952 no . 6_455
H10 H2A 3.5024 no . 8_554
H10 H12A 3.4001 no . 5_455
H10 H14B 2.8654 no . 5_455
H11A S2 3.5353 no . 7_555
H11A F1 3.5414 no . 5_455
H11A F2 2.6652 no . 5_455
H11A F3 3.5306 no . 5_455
H11A F4 3.0500 no . 7_555
H11A F6 3.5844 no . 6_455
H11A C12 3.2098 no . 5_455
H11A H1 3.4824 no . 2_565
H11A H12A 2.8075 no . 5_455
H11A H12B 2.7007 no . 5_455
H11A H13 3.2324 no . 5_555
H11A H14A 3.5862 no . 5_455
H11A H14B 3.4041 no . 5_455
H11B S2 3.3927 no . 7_555
H11B F5 3.0231 no . 5_455
H11B F5 3.4123 no . 6_455
H11B F6 3.2338 no . 5_455
H11B F6 2.6569 no . 6_455
H11B O1 2.8582 no . 2_565
H11B C10 3.6811 no . 2_565
H11B C11 3.6427 no . 2_565
H11B C12 3.5484 no . 5_455
H11B H1 2.0802 no . 2_565
H11B H11B 3.0079 no . 2_565
H11B H12A 2.8179 no . 5_455
H11B H12B 3.3974 no . 5_455
H11C S2 3.6053 no . 7_555
H11C F7 2.5615 no . 6_555
H11C F8 2.9390 no . 5_555
H11C F8 3.4581 no . 6_555
H11C O1 3.5141 no . 2_565
H11C C13 3.5430 no . 5_555
H11C B2 3.4451 no . 5_555
H11C H1 2.9473 no . 2_565
H11C H13 2.6097 no . 5_555
H12A F5 2.4887 no . .
H12A F5 3.5605 no . 2_555
H12A F6 3.4135 no . .
H12A F6 2.3981 no . 2_555
H12A F7 2.6430 no . 2_555
H12A F8 2.9444 no . .
H12A C11 3.2095 no . 5_545
H12A B2 3.1179 no . .
H12A H10 3.4001 no . 5_545
H12A H11A 2.8075 no . 5_545
H12A H11B 2.8179 no . 5_545
H12B S2 3.6585 no . 3_655
H12B F1 2.9712 no . .
H12B F2 2.8753 no . .
H12B C11 3.4651 no . 5_545
H12B H2 3.6774 no . 3_555
H12B H11A 2.7007 no . 5_545
H12B H11B 3.3974 no . 5_545
H13 S4 3.5979 no . 3_555
H13 F2 3.5847 no . 1_455
H13 F4 2.9563 no . 3_555
H13 F7 2.8824 no . 2_555
H13 F8 3.3680 no . .
H13 C11 3.3423 no . 5_445
H13 H9B 3.4578 no . 5_445
H13 H11A 3.2324 no . 5_445
H13 H11C 2.6097 no . 5_445
H14A S3 3.3824 no . 7_545
H14A F1 2.8182 no . .
H14A F2 3.1037 no . .
H14A F3 2.8931 no . .
H14A F4 3.4726 no . .
H14A O2 3.6116 no . 3_555
H14A B1 3.5700 no . .
H14A H2 3.0770 no . 3_555
H14A H11A 3.5862 no . 5_545
H14A H14A 3.5076 no . 3_555
H14A H14C 3.5512 no . 3_555
H14B S1 2.9462 no . 7_545
H14B S3 3.3330 no . 7_545
H14B F6 3.1991 no . 2_555
H14B F7 2.7927 no . 2_555
H14B C10 3.6640 no . 5_545
H14B H9B 3.2946 no . 5_445
H14B H10 2.8654 no . 5_545
H14B H11A 3.4041 no . 5_545
H14C S1 3.6044 no . 7_545
H14C S3 3.3591 no . 7_545
H14C S5 3.5595 no . 5_445
H14C F1 3.6068 no . 3_555
H14C F3 3.5732 no . 3_555
H14C F4 2.6929 no . 3_555
H14C C9 3.6018 no . 5_445
H14C H9A 3.4376 no . 5_445
H14C H9B 2.8723 no . 5_445
H14C H14A 3.5512 no . 3_555

#==============================================================================
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
O2 H2 F1 . . 3_555 2.96(2) 0.820 2.150 167.9 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 981725'
#######################################################################
#
#                 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_V120404a

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

_chemical_formula_sum            'C14 H18 B F4 O2 S8'
_chemical_formula_moiety         'C14 H18 B F4 O2 S8'
_chemical_formula_weight         561.58
_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                   7.8100(13)
_cell_length_b                   21.238(4)
_cell_length_c                   26.989(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4476.6(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7466
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      30.19
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296.00
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.983

#==============================================================================
# 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            16411
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_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             5151
_reflns_number_gt                4293
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.2003
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5151
_refine_ls_number_parameters     263
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)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          0.009
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2269 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(17)

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)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
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
S1 S 0.4929(2) 0.33569(7) 0.08590(5) 0.0592(4) Uani 1.0 8 d . . .
S2 S 0.4808(3) 0.16985(9) 0.08151(7) 0.0785(6) Uani 1.0 8 d . . .
S3 S 0.36587(16) 0.31796(6) 0.18733(5) 0.0442(3) Uani 1.0 8 d . . .
S4 S 0.36772(19) 0.18072(6) 0.18424(5) 0.0534(4) Uani 1.0 8 d . . .
S5 S 0.18281(17) 0.31116(6) 0.29632(4) 0.0449(3) Uani 1.0 8 d . . .
S6 S 0.1975(2) 0.17438(6) 0.29000(5) 0.0521(4) Uani 1.0 8 d . . .
S7 S 0.01014(19) 0.30584(7) 0.39725(5) 0.0538(4) Uani 1.0 8 d . . .
S8 S 0.0285(3) 0.15776(7) 0.39038(5) 0.0589(4) Uani 1.0 8 d . . .
F1 F 0.3987(19) 0.0327(6) 0.2748(7) 0.307(9) Uani 1.0 8 d . . .
F2 F 0.437(4) -0.0353(8) 0.2235(6) 0.412(14) Uani 1.0 8 d . . .
F3 F 0.101(3) 0.0317(19) 0.4874(9) 0.40(2) Uani 1.0 8 d . . .
F4 F -0.0906(17) 0.0181(6) 0.5398(5) 0.229(5) Uani 1.0 8 d . . .
O1 O 0.0146(19) 0.4033(3) 0.4722(3) 0.188(6) Uani 1.0 8 d . . .
O2 O -0.0732(7) 0.0778(3) 0.29867(16) 0.0717(13) Uani 1.0 8 d . . .
C1 C 0.5012(16) 0.2855(5) 0.0337(3) 0.111(4) Uani 1.0 8 d . . .
C2 C 0.5756(15) 0.2233(5) 0.0394(3) 0.102(3) Uani 1.0 8 d . . .
C3 C 0.4348(7) 0.2834(3) 0.13231(18) 0.0455(12) Uani 1.0 8 d . . .
C4 C 0.4346(7) 0.2197(3) 0.1308(2) 0.0495(12) Uani 1.0 8 d . . .
C5 C 0.3195(6) 0.2484(3) 0.21637(18) 0.0442(10) Uani 1.0 8 d . . .
C6 C 0.2445(6) 0.2460(3) 0.26390(18) 0.0454(11) Uani 1.0 8 d . . .
C7 C 0.1034(7) 0.2692(3) 0.34630(18) 0.0444(11) Uani 1.0 8 d . . .
C8 C 0.1076(7) 0.2047(3) 0.34309(18) 0.0474(12) Uani 1.0 8 d . . .
C9 C 0.0482(8) 0.3883(3) 0.3866(2) 0.0536(13) Uani 1.0 8 d . . .
C10 C -0.0444(10) 0.4258(3) 0.4252(3) 0.072(2) Uani 1.0 8 d . . .
C11 C -0.0138(11) 0.4961(3) 0.4201(3) 0.0726(19) Uani 1.0 8 d . . .
C12 C 0.0870(8) 0.0784(3) 0.3725(3) 0.0570(14) Uani 1.0 8 d . . .
C13 C -0.0483(9) 0.0441(3) 0.3442(3) 0.0610(15) Uani 1.0 8 d . . .
C14 C 0.0055(16) -0.0229(4) 0.3336(5) 0.118(4) Uani 1.0 8 d . . .
B1 B 0.5000 -0.0021(6) 0.2500 0.078(4) Uani 1.0 4 d . . .
B2 B -0.076(4) 0.0000 0.5000 0.54(8) Uani 1.0 4 d . . .
H1A H 0.3852 0.2802 0.0216 0.1332 Uiso 1.0 8 calc R . .
H1B H 0.5649 0.3072 0.0080 0.1332 Uiso 1.0 8 calc R . .
H1 H -0.0341 0.4225 0.4945 0.2260 Uiso 1.0 8 calc R . .
H2 H -0.1285 0.0560 0.2794 0.0860 Uiso 1.0 8 calc R . .
H2A H 0.6942 0.2288 0.0493 0.1222 Uiso 1.0 8 calc R . .
H2B H 0.5763 0.2034 0.0071 0.1222 Uiso 1.0 8 calc R . .
H9A H 0.1700 0.3970 0.3882 0.0643 Uiso 1.0 8 calc R . .
H9B H 0.0077 0.3999 0.3539 0.0643 Uiso 1.0 8 calc R . .
H10 H -0.1674 0.4175 0.4224 0.0864 Uiso 1.0 8 calc R . .
H11A H -0.0346 0.5088 0.3865 0.0871 Uiso 1.0 8 calc R . .
H11B H 0.1026 0.5056 0.4288 0.0871 Uiso 1.0 8 calc R . .
H11C H -0.0899 0.5185 0.4418 0.0871 Uiso 1.0 8 calc R . .
H12A H 0.1899 0.0802 0.3525 0.0684 Uiso 1.0 8 calc R . .
H12B H 0.1139 0.0546 0.4022 0.0684 Uiso 1.0 8 calc R . .
H13 H -0.1551 0.0440 0.3633 0.0732 Uiso 1.0 8 calc R . .
H14A H -0.0806 -0.0432 0.3139 0.1418 Uiso 1.0 8 calc R . .
H14B H 0.0192 -0.0453 0.3643 0.1418 Uiso 1.0 8 calc R . .
H14C H 0.1121 -0.0228 0.3159 0.1418 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 C1 1.768(9) yes . .
S1 C3 1.735(6) yes . .
S2 C2 1.768(9) yes . .
S2 C4 1.737(6) yes . .
S3 C3 1.742(6) yes . .
S3 C5 1.712(6) yes . .
S4 C4 1.744(6) yes . .
S4 C5 1.720(6) yes . .
S5 C6 1.707(6) yes . .
S5 C7 1.731(5) yes . .
S6 C6 1.715(6) yes . .
S6 C8 1.721(6) yes . .
S7 C7 1.740(5) yes . .
S7 C9 1.799(6) yes . .
S8 C8 1.734(6) yes . .
S8 C12 1.811(6) yes . .
F1 B1 1.272(17) yes . .
F2 F2 1.73(3) yes . 3_655
F2 B1 1.12(2) yes . .
F3 F3 1.51(5) yes . 2_556
F3 B2 1.57(4) yes . .
F4 B2 1.147(12) yes . .
O1 C10 1.432(10) yes . .
O2 C13 1.436(8) yes . .
C1 C2 1.452(14) yes . .
C3 C4 1.352(8) yes . .
C5 C6 1.411(7) yes . .
C7 C8 1.372(8) yes . .
C9 C10 1.498(9) yes . .
C10 C11 1.520(9) yes . .
C12 C13 1.494(9) yes . .
C13 C14 1.511(11) yes . .
O1 H1 0.820 no . .
O2 H2 0.820 no . .
C1 H1A 0.970 no . .
C1 H1B 0.970 no . .
C2 H2A 0.970 no . .
C2 H2B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10 0.980 no . .
C11 H11A 0.960 no . .
C11 H11B 0.960 no . .
C11 H11C 0.960 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13 0.980 no . .
C14 H14A 0.960 no . .
C14 H14B 0.960 no . .
C14 H14C 0.960 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 C3 101.5(4) yes . . .
C2 S2 C4 100.8(4) yes . . .
C3 S3 C5 95.3(3) yes . . .
C4 S4 C5 94.9(3) yes . . .
C6 S5 C7 94.7(3) yes . . .
C6 S6 C8 95.6(3) yes . . .
C7 S7 C9 103.9(3) yes . . .
C8 S8 C12 104.5(3) yes . . .
F2 F2 B1 39.1(10) yes 3_655 . .
F3 F3 B2 61.3(15) yes 2_556 . .
S1 C1 C2 118.6(6) yes . . .
S2 C2 C1 119.0(8) yes . . .
S1 C3 S3 115.2(3) yes . . .
S1 C3 C4 128.2(4) yes . . .
S3 C3 C4 116.6(4) yes . . .
S2 C4 S4 113.9(4) yes . . .
S2 C4 C3 129.3(5) yes . . .
S4 C4 C3 116.7(4) yes . . .
S3 C5 S4 116.4(3) yes . . .
S3 C5 C6 122.4(4) yes . . .
S4 C5 C6 121.2(4) yes . . .
S5 C6 S6 116.6(3) yes . . .
S5 C6 C5 123.6(5) yes . . .
S6 C6 C5 119.6(4) yes . . .
S5 C7 S7 122.4(3) yes . . .
S5 C7 C8 117.1(4) yes . . .
S7 C7 C8 120.4(4) yes . . .
S6 C8 S8 122.8(4) yes . . .
S6 C8 C7 115.9(4) yes . . .
S8 C8 C7 121.3(4) yes . . .
S7 C9 C10 109.1(4) yes . . .
O1 C10 C9 106.5(7) yes . . .
O1 C10 C11 111.0(6) yes . . .
C9 C10 C11 112.6(6) yes . . .
S8 C12 C13 114.3(5) yes . . .
O2 C13 C12 106.9(5) yes . . .
O2 C13 C14 110.2(7) yes . . .
C12 C13 C14 111.1(7) yes . . .
F1 B1 F1 109.0(13) yes . . 3_655
F1 B1 F2 115.5(15) yes . . .
F1 B1 F2 107.6(13) yes . . 3_655
F1 B1 F2 107.6(13) yes 3_655 . .
F1 B1 F2 115.5(15) yes 3_655 . 3_655
F2 B1 F2 101.7(17) yes . . 3_655
F3 B2 F3 57(2) yes . . 2_556
F3 B2 F4 98.4(18) yes . . .
F3 B2 F4 91.6(17) yes . . 2_556
F3 B2 F4 91.6(17) yes 2_556 . .
F3 B2 F4 98.4(18) yes 2_556 . 2_556
F4 B2 F4 169(4) yes . . 2_556
C10 O1 H1 109.474 no . . .
C13 O2 H2 109.468 no . . .
S1 C1 H1A 107.678 no . . .
S1 C1 H1B 107.679 no . . .
C2 C1 H1A 107.666 no . . .
C2 C1 H1B 107.670 no . . .
H1A C1 H1B 107.080 no . . .
S2 C2 H2A 107.546 no . . .
S2 C2 H2B 107.554 no . . .
C1 C2 H2A 107.560 no . . .
C1 C2 H2B 107.562 no . . .
H2A C2 H2B 107.022 no . . .
S7 C9 H9A 109.882 no . . .
S7 C9 H9B 109.873 no . . .
C10 C9 H9A 109.870 no . . .
C10 C9 H9B 109.874 no . . .
H9A C9 H9B 108.280 no . . .
O1 C10 H10 108.921 no . . .
C9 C10 H10 108.904 no . . .
C11 C10 H10 108.901 no . . .
C10 C11 H11A 109.467 no . . .
C10 C11 H11B 109.464 no . . .
C10 C11 H11C 109.468 no . . .
H11A C11 H11B 109.474 no . . .
H11A C11 H11C 109.479 no . . .
H11B C11 H11C 109.476 no . . .
S8 C12 H12A 108.679 no . . .
S8 C12 H12B 108.674 no . . .
C13 C12 H12A 108.686 no . . .
C13 C12 H12B 108.665 no . . .
H12A C12 H12B 107.603 no . . .
O2 C13 H13 109.541 no . . .
C12 C13 H13 109.557 no . . .
C14 C13 H13 109.547 no . . .
C13 C14 H14A 109.471 no . . .
C13 C14 H14B 109.466 no . . .
C13 C14 H14C 109.466 no . . .
H14A C14 H14B 109.470 no . . .
H14A C14 H14C 109.482 no . . .
H14B C14 H14C 109.473 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
C1 S1 C3 S3 -166.0(5) no . . . .
C1 S1 C3 C4 13.1(7) no . . . .
C3 S1 C1 C2 -40.9(9) no . . . .
C2 S2 C4 S4 -170.6(5) no . . . .
C2 S2 C4 C3 13.2(7) no . . . .
C4 S2 C2 C1 -41.1(7) no . . . .
C3 S3 C5 S4 3.6(4) no . . . .
C3 S3 C5 C6 -175.9(4) no . . . .
C5 S3 C3 S1 177.5(3) no . . . .
C5 S3 C3 C4 -1.7(4) no . . . .
C4 S4 C5 S3 -3.9(4) no . . . .
C4 S4 C5 C6 175.6(4) no . . . .
C5 S4 C4 S2 -173.9(3) no . . . .
C5 S4 C4 C3 2.7(4) no . . . .
C6 S5 C7 S7 -179.0(4) no . . . .
C6 S5 C7 C8 -2.8(4) no . . . .
C7 S5 C6 S6 2.9(4) no . . . .
C7 S5 C6 C5 178.4(4) no . . . .
C6 S6 C8 S8 -179.1(4) no . . . .
C6 S6 C8 C7 0.2(4) no . . . .
C8 S6 C6 S5 -2.2(4) no . . . .
C8 S6 C6 C5 -177.9(4) no . . . .
C7 S7 C9 C10 173.4(3) no . . . .
C9 S7 C7 S5 -7.5(4) no . . . .
C9 S7 C7 C8 176.4(4) no . . . .
C8 S8 C12 C13 -93.5(4) no . . . .
C12 S8 C8 S6 6.3(5) no . . . .
C12 S8 C8 C7 -173.0(4) no . . . .
F2 F2 B1 F1 -116.2(16) no 3_655 . . .
F2 F2 B1 F1 121.8(15) no 3_655 . . 3_655
F2 F2 B1 F2 0.0(13) no 3_655 . . 3_655
B1 F2 F2 B1 0.0 no . . 3_655 .
F3 F3 B2 F3 0.0(12) no 2_556 . . 2_556
F3 F3 B2 F4 86.5(16) no 2_556 . . .
F3 F3 B2 F4 -99.0(15) no 2_556 . . 2_556
B2 F3 F3 B2 0.0 no . . 2_556 .
S1 C1 C2 S2 61.0(12) no . . . .
S1 C3 C4 S2 -3.8(9) no . . . .
S1 C3 C4 S4 -179.8(4) no . . . .
S3 C3 C4 S2 175.3(4) no . . . .
S3 C3 C4 S4 -0.7(6) no . . . .
S3 C5 C6 S5 3.2(7) no . . . .
S3 C5 C6 S6 178.6(3) no . . . .
S4 C5 C6 S5 -176.3(3) no . . . .
S4 C5 C6 S6 -0.9(6) no . . . .
S5 C7 C8 S6 1.7(6) no . . . .
S5 C7 C8 S8 -178.9(3) no . . . .
S7 C7 C8 S6 178.1(3) no . . . .
S7 C7 C8 S8 -2.6(7) no . . . .
S7 C9 C10 O1 56.1(6) no . . . .
S7 C9 C10 C11 177.9(4) no . . . .
S8 C12 C13 O2 63.4(6) no . . . .
S8 C12 C13 C14 -176.3(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 3.525(3) no . .
S3 S5 3.2738(18) no . .
S4 S6 3.152(2) no . .
S5 C9 3.118(6) no . .
S6 O2 2.955(6) no . .
S6 C12 3.140(6) no . .
S6 C13 3.672(7) no . .
S7 S8 3.154(3) no . .
S7 O1 2.894(6) no . .
S8 O2 3.105(5) no . .
O2 C8 3.271(8) no . .
C1 C4 3.015(10) no . .
C2 C3 3.020(10) no . .
C8 C13 3.623(9) no . .
S1 F4 3.430(12) no . 8_554
S2 O1 3.334(7) no . 8_554
S2 C11 3.698(6) no . 7_545
S3 S5 3.555(2) no . 3_655
S3 C6 3.651(5) no . 3_655
S3 C14 3.570(9) no . 7_555
S4 S6 3.469(3) no . 3_655
S4 O2 3.206(5) no . 3_555
S4 C6 3.613(5) no . 3_655
S5 S3 3.555(2) no . 3_655
S5 F2 3.436(17) no . 7_555
S5 C3 3.602(6) no . 3_655
S6 S4 3.469(3) no . 3_655
S6 F1 3.420(13) no . .
S6 O2 3.298(5) no . 3_555
S7 C3 3.597(6) no . 3_555
F1 S6 3.420(13) no . .
F1 O2 3.363(17) no . 3_555
F1 C14 3.654(19) no . .
F2 S5 3.436(17) no . 7_545
F2 C9 3.389(17) no . 7_545
F3 O1 3.68(3) no . 6_556
F3 C11 3.60(3) no . 5_545
F3 C12 3.26(3) no . .
F4 S1 3.430(12) no . 8_555
F4 O1 3.521(18) no . 6_456
F4 C11 3.491(15) no . 6_456
F4 C12 3.424(13) no . 2_556
F4 C13 3.413(13) no . 2_556
F4 C14 3.499(17) no . 2_556
O1 S2 3.334(7) no . 8_555
O1 F3 3.68(3) no . 6_456
O1 F4 3.521(18) no . 6_556
O1 C2 3.319(11) no . 8_555
O1 C11 3.614(10) no . 2_566
O2 S4 3.206(5) no . 3_555
O2 S6 3.298(5) no . 3_555
O2 F1 3.363(17) no . 3_555
O2 O2 2.865(7) no . 3_555
C2 O1 3.319(11) no . 8_554
C3 S5 3.602(6) no . 3_655
C3 S7 3.597(6) no . 3_555
C3 C7 3.664(8) no . 3_655
C4 C8 3.658(8) no . 3_655
C5 C5 3.354(7) no . 3_655
C5 C6 3.447(7) no . 3_655
C6 S3 3.651(5) no . 3_655
C6 S4 3.613(5) no . 3_655
C6 C5 3.447(7) no . 3_655
C7 C3 3.664(8) no . 3_655
C8 C4 3.658(8) no . 3_655
C9 F2 3.389(17) no . 7_555
C11 S2 3.698(6) no . 7_555
C11 F3 3.60(3) no . 5_455
C11 F4 3.491(15) no . 6_556
C11 O1 3.614(10) no . 2_566
C12 F3 3.26(3) no . .
C12 F4 3.424(13) no . 2_556
C13 F4 3.413(13) no . 2_556
C14 S3 3.570(9) no . 7_545
C14 F1 3.654(19) no . .
C14 F4 3.499(17) no . 2_556
S1 H2A 2.9331 no . .
S1 H2B 3.5829 no . .
S2 H1A 2.9433 no . .
S2 H1B 3.5892 no . .
S5 H9A 3.0801 no . .
S5 H9B 2.7992 no . .
S6 H2 3.5899 no . .
S6 H12A 2.6158 no . .
S7 H1 3.6256 no . .
S7 H10 2.8293 no . .
S8 H13 2.9034 no . .
O1 H9A 2.5741 no . .
O1 H9B 3.1954 no . .
O1 H11A 3.2438 no . .
O1 H11B 2.5635 no . .
O1 H11C 2.7070 no . .
O2 H12A 2.5168 no . .
O2 H12B 3.1913 no . .
O2 H14A 2.6037 no . .
O2 H14B 3.2386 no . .
O2 H14C 2.6225 no . .
C3 H1A 3.0132 no . .
C3 H1B 3.5428 no . .
C3 H2A 3.2358 no . .
C4 H1A 3.2367 no . .
C4 H2A 2.9974 no . .
C4 H2B 3.5336 no . .
C7 H9A 2.9859 no . .
C7 H9B 2.8823 no . .
C8 H12A 2.7331 no . .
C8 H12B 3.5662 no . .
C9 H1 3.0692 no . .
C9 H11A 2.6394 no . .
C9 H11B 2.7733 no . .
C9 H11C 3.3213 no . .
C11 H1 2.5493 no . .
C11 H9A 2.6897 no . .
C11 H9B 2.7201 no . .
C12 H2 3.0628 no . .
C12 H14A 3.3001 no . .
C12 H14B 2.6889 no . .
C12 H14C 2.6446 no . .
C14 H2 2.4590 no . .
C14 H12A 2.6708 no . .
C14 H12B 2.6175 no . .
H1A H2A 2.7519 no . .
H1A H2B 2.2450 no . .
H1B H2A 2.2442 no . .
H1B H2B 2.2056 no . .
H1 H9A 3.3246 no . .
H1 H10 2.2097 no . .
H1 H11A 3.4423 no . .
H1 H11B 2.7195 no . .
H1 H11C 2.5229 no . .
H2 H12A 3.2160 no . .
H2 H13 2.2884 no . .
H2 H14A 2.3341 no . .
H2 H14B 3.3476 no . .
H2 H14C 2.7028 no . .
H9A H10 2.8255 no . .
H9A H11A 2.8623 no . .
H9A H11B 2.6078 no . .
H9A H11C 3.5872 no . .
H9B H10 2.3298 no . .
H9B H11A 2.4952 no . .
H9B H11B 3.1113 no . .
H9B H11C 3.5428 no . .
H10 H11A 2.4026 no . .
H10 H11B 2.8253 no . .
H10 H11C 2.2895 no . .
H12A H13 2.8175 no . .
H12A H14A 3.5248 no . .
H12A H14B 2.9976 no . .
H12A H14C 2.4763 no . .
H12B H13 2.3591 no . .
H12B H14A 3.5071 no . .
H12B H14B 2.4681 no . .
H12B H14C 2.8503 no . .
H13 H14A 2.3545 no . .
H13 H14B 2.3339 no . .
H13 H14C 2.8287 no . .
S1 H9A 3.0183 no . 3_655
S1 H10 3.0870 no . 3_555
S1 H14B 2.8650 no . 7_555
S2 H1 3.0892 no . 8_554
S2 H11A 3.5537 no . 7_545
S2 H11B 3.5585 no . 7_545
S2 H11C 3.3845 no . 7_545
S2 H12A 3.6623 no . 3_655
S3 H9B 3.5746 no . 3_555
S3 H14A 3.3920 no . 7_555
S3 H14B 3.3438 no . 7_555
S3 H14C 3.3872 no . 7_555
S4 H2 3.3871 no . 3_555
S4 H13 3.5828 no . 3_555
S5 H14A 3.6333 no . 5_555
S6 H2 3.1809 no . 3_555
S7 H2A 3.1774 no . 3_655
S7 H2B 3.0465 no . 8_555
S8 H1B 3.3400 no . 8_555
S8 H2A 3.1016 no . 3_655
F1 H2 2.6141 no . 3_555
F1 H9B 3.6371 no . 5_545
F1 H11A 3.1011 no . 5_545
F1 H12A 2.8423 no . .
F1 H14C 2.7626 no . .
F2 H2 3.0953 no . 3_555
F2 H9A 3.4464 no . 7_545
F2 H9B 2.5381 no . 7_545
F2 H11A 3.2038 no . 7_545
F2 H13 3.6311 no . 3_555
F2 H14A 2.9686 no . 3_555
F2 H14C 3.5690 no . .
F2 H14C 3.6853 no . 3_655
F3 H1B 3.6983 no . 8_555
F3 H1 3.6818 no . 5_545
F3 H1 3.0535 no . 6_556
F3 H10 3.4996 no . 5_545
F3 H10 3.2221 no . 6_556
F3 H11C 2.7268 no . 5_545
F3 H11C 3.2617 no . 6_556
F3 H12B 2.3516 no . .
F3 H12B 3.5011 no . 2_556
F4 H9A 3.2427 no . 6_456
F4 H11B 2.5916 no . 6_456
F4 H12B 2.7174 no . 2_556
F4 H13 2.9723 no . 2_556
F4 H14B 2.7870 no . 2_556
O1 H2B 2.5550 no . 8_555
O1 H11B 3.3694 no . 2_566
O1 H11C 2.9693 no . 2_566
O2 H2 2.6708 no . 3_555
C1 H1A 3.6289 no . 6_555
C1 H2A 3.2949 no . 6_455
C1 H2B 3.5042 no . 6_455
C2 H1A 2.9268 no . 6_555
C2 H1 3.3425 no . 8_554
C3 H14B 3.6581 no . 7_555
C7 H2A 3.3438 no . 3_655
C8 H2A 3.3315 no . 3_655
C10 H2B 3.5328 no . 8_555
C11 H1 2.8857 no . 2_566
C11 H12A 3.4461 no . 5_455
C11 H12B 3.1986 no . 5_455
C11 H13 3.3510 no . 5_555
C12 H11A 3.3262 no . 5_545
C12 H11C 3.3881 no . 5_545
C13 H2 3.6191 no . 3_555
C13 H11B 3.6482 no . 5_445
C14 H2 3.6095 no . 3_555
C14 H9A 3.4546 no . 5_445
B1 H2 3.2507 no . 1_655
B1 H2 3.2507 no . 3_555
B1 H9B 3.4915 no . 5_545
B1 H9B 3.4915 no . 7_545
B1 H14C 3.5404 no . .
B1 H14C 3.5404 no . 3_655
B2 H11B 3.1637 no . 5_445
B2 H11B 3.1637 no . 6_456
B2 H12B 3.2421 no . .
B2 H12B 3.2421 no . 2_556
H1A C1 3.6289 no . 6_455
H1A C2 2.9268 no . 6_455
H1A H1B 3.2159 no . 6_455
H1A H2A 2.4334 no . 6_455
H1A H2B 2.5571 no . 6_455
H1A H10 3.6984 no . 3_555
H1B S8 3.3400 no . 8_554
H1B F3 3.6983 no . 8_554
H1B H1A 3.2159 no . 6_555
H1B H2A 3.3692 no . 6_455
H1 S2 3.0892 no . 8_555
H1 F3 3.6818 no . 5_455
H1 F3 3.0535 no . 6_456
H1 C2 3.3425 no . 8_555
H1 C11 2.8857 no . 2_566
H1 H1 3.3037 no . 2_566
H1 H2B 2.7174 no . 8_555
H1 H11A 3.5295 no . 2_566
H1 H11B 2.7851 no . 2_566
H1 H11C 2.1727 no . 2_566
H2 S4 3.3871 no . 3_555
H2 S6 3.1809 no . 3_555
H2 F1 2.6141 no . 3_555
H2 F2 3.0953 no . 3_555
H2 O2 2.6708 no . 3_555
H2 C13 3.6191 no . 3_555
H2 C14 3.6095 no . 3_555
H2 B1 3.2507 no . 1_455
H2 H2 2.5580 no . 3_555
H2 H12A 3.6269 no . 3_555
H2 H14A 3.6669 no . 3_555
H2 H14C 3.0707 no . 3_555
H2A S7 3.1774 no . 3_655
H2A S8 3.1016 no . 3_655
H2A C1 3.2949 no . 6_555
H2A C7 3.3438 no . 3_655
H2A C8 3.3315 no . 3_655
H2A H1A 2.4334 no . 6_555
H2A H1B 3.3692 no . 6_555
H2A H2B 3.6458 no . 6_555
H2B S7 3.0465 no . 8_554
H2B O1 2.5550 no . 8_554
H2B C1 3.5042 no . 6_555
H2B C10 3.5328 no . 8_554
H2B H1A 2.5571 no . 6_555
H2B H1 2.7174 no . 8_554
H2B H2A 3.6458 no . 6_455
H2B H10 3.5116 no . 8_554
H9A S1 3.0183 no . 3_655
H9A F2 3.4464 no . 7_555
H9A F4 3.2427 no . 6_556
H9A C14 3.4546 no . 5_555
H9A H13 3.4739 no . 5_555
H9A H14A 3.0709 no . 5_555
H9A H14B 3.0596 no . 5_555
H9B S3 3.5746 no . 3_555
H9B F1 3.6371 no . 5_455
H9B F2 2.5381 no . 7_555
H9B B1 3.4915 no . 5_455
H9B H14A 3.5995 no . 5_555
H9B H14C 3.6451 no . 5_455
H10 S1 3.0870 no . 3_555
H10 F3 3.4996 no . 5_455
H10 F3 3.2221 no . 6_456
H10 H1A 3.6984 no . 3_555
H10 H2B 3.5116 no . 8_555
H10 H12B 3.4191 no . 5_455
H10 H14B 3.0120 no . 5_455
H10 H14C 3.5813 no . 5_455
H11A S2 3.5537 no . 7_555
H11A F1 3.1011 no . 5_455
H11A F2 3.2038 no . 7_555
H11A C12 3.3262 no . 5_455
H11A H1 3.5295 no . 2_566
H11A H12A 2.7885 no . 5_455
H11A H12B 2.9437 no . 5_455
H11A H13 3.1203 no . 5_555
H11A H14C 3.4187 no . 5_455
H11B S2 3.5585 no . 7_555
H11B F4 2.5916 no . 6_556
H11B O1 3.3694 no . 2_566
H11B C13 3.6482 no . 5_555
H11B B2 3.1637 no . 5_555
H11B H1 2.7851 no . 2_566
H11B H13 2.7149 no . 5_555
H11C S2 3.3845 no . 7_555
H11C F3 2.7268 no . 5_455
H11C F3 3.2617 no . 6_456
H11C O1 2.9693 no . 2_566
H11C C12 3.3881 no . 5_455
H11C H1 2.1727 no . 2_566
H11C H11C 3.2398 no . 2_566
H11C H12A 3.2383 no . 5_455
H11C H12B 2.6610 no . 5_455
H12A S2 3.6623 no . 3_655
H12A F1 2.8423 no . .
H12A C11 3.4461 no . 5_545
H12A H2 3.6269 no . 3_555
H12A H11A 2.7885 no . 5_545
H12A H11C 3.2383 no . 5_545
H12B F3 2.3516 no . .
H12B F3 3.5011 no . 2_556
H12B F4 2.7174 no . 2_556
H12B C11 3.1986 no . 5_545
H12B B2 3.2421 no . .
H12B H10 3.4191 no . 5_545
H12B H11A 2.9437 no . 5_545
H12B H11C 2.6610 no . 5_545
H13 S4 3.5828 no . 3_555
H13 F2 3.6311 no . 3_555
H13 F4 2.9723 no . 2_556
H13 C11 3.3510 no . 5_445
H13 H9A 3.4739 no . 5_445
H13 H11A 3.1203 no . 5_445
H13 H11B 2.7149 no . 5_445
H14A S3 3.3920 no . 7_545
H14A S5 3.6333 no . 5_445
H14A F2 2.9686 no . 3_555
H14A H2 3.6669 no . 3_555
H14A H9A 3.0709 no . 5_445
H14A H9B 3.5995 no . 5_445
H14A H14A 3.6726 no . 3_555
H14A H14C 3.5390 no . 3_555
H14B S1 2.8650 no . 7_545
H14B S3 3.3438 no . 7_545
H14B F4 2.7870 no . 2_556
H14B C3 3.6581 no . 7_545
H14B H9A 3.0596 no . 5_445
H14B H10 3.0120 no . 5_545
H14C S3 3.3872 no . 7_545
H14C F1 2.7626 no . .
H14C F2 3.5690 no . .
H14C F2 3.6853 no . 3_655
H14C B1 3.5404 no . .
H14C H2 3.0707 no . 3_555
H14C H9B 3.6451 no . 5_545
H14C H10 3.5813 no . 5_545
H14C H11A 3.4187 no . 5_545
H14C H14A 3.5390 no . 3_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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 981726'
