# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_AsF6_270
_database_code_depnum_ccdc_archive 'CCDC 1494924'
_audit_update_record             
;
2016-08-02 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H15 As F6 O8 S8'
_chemical_formula_moiety         'C24 H15 As F6 O8 S8'
_chemical_formula_weight         876.77
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.2247(5)
_cell_length_b                   10.4855(9)
_cell_length_c                   10.8336(9)
_cell_angle_alpha                64.610(2)
_cell_angle_beta                 85.799(3)
_cell_angle_gamma                79.794(3)
_cell_volume                     729.69(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3716
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      37.12
_cell_measurement_temperature    270
#------------------------------------------------------------------------------
_exptl_crystal_description       plete
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             438.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      270
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_reflns_number            2723
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_theta_max         37.050
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_full        37.050
_diffrn_measured_fraction_theta_max 0.682
_diffrn_measured_fraction_theta_full 0.682
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1824
_reflns_number_gt                1714
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1065
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         1824
_refine_ls_number_parameters     227
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0565P)²+1.2590P] 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         0.29
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
As As 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.0 1.0 0.0 0.0440(3) Uani 1 1 d . . .
S1 S 0.3785(2) 0.68622(10) 0.78564(10) 0.0364(4) Uani 1 2 d . . .
S2 S 0.20728(19) 0.97404(10) 0.36841(9) 0.0346(4) Uani 1 2 d . . .
S3 S 0.27267(19) 1.02446(11) 0.60544(9) 0.0373(4) Uani 1 2 d . . .
S4 S 0.2995(2) 0.63684(11) 0.54979(10) 0.0377(4) Uani 1 2 d . . .
F12 F -0.0202(6) 0.8558(3) 0.1502(3) 0.0776(12) Uani 1 2 d . . .
F14 F -0.2038(6) 0.9832(3) -0.0597(4) 0.0773(13) Uani 1 2 d . . .
F15 F -0.1242(7) 1.1103(4) 0.0631(4) 0.0944(15) Uani 1 2 d . . .
O1 O 0.0338(5) 1.5215(3) 0.0985(3) 0.0428(10) Uani 1 2 d . . .
O16 O 0.4620(5) 0.4056(3) 0.9303(3) 0.0408(10) Uani 1 2 d . . .
O17 O 0.3852(6) 0.3588(3) 0.6972(3) 0.0422(10) Uani 1 2 d . . .
O18 O 0.1160(6) 1.5612(3) 0.3126(4) 0.0500(11) Uani 1 2 d . . .
C1 C 0.0952(7) 1.4048(4) 0.2078(4) 0.0330(13) Uani 1 2 d . . .
C2 C 0.1145(7) 1.2666(4) 0.2191(4) 0.0316(13) Uani 1 2 d . . .
C3 C 0.2134(7) 1.1759(4) 0.4549(4) 0.0316(12) Uani 1 2 d . . .
C5 C 0.3725(7) 0.4885(4) 0.6988(4) 0.0333(13) Uani 1 2 d . . .
C6 C 0.3136(7) 0.7568(4) 0.6168(4) 0.0325(13) Uani 1 2 d . . .
C7 C 0.1375(7) 1.4260(4) 0.3239(4) 0.0327(13) Uani 1 2 d . . .
C8 C 0.1776(7) 1.1520(4) 0.3420(4) 0.0276(11) Uani 1 2 d . . .
C9 C 0.2701(7) 0.9029(4) 0.5382(4) 0.0306(12) Uani 1 2 d . . .
C10 C 0.4090(7) 0.5107(4) 0.8069(4) 0.0320(13) Uani 1 2 d . . .
C11 C 0.4840(9) 0.2497(5) 0.8163(5) 0.0486(16) Uani 1 2 d . . .
C13 C 0.4254(9) 0.2716(4) 0.9398(4) 0.0478(16) Uani 1 2 d . . .
C19 C 0.1960(8) 1.3140(5) 0.4456(4) 0.0352(13) Uani 1 2 d . . .
H11A H 0.61816 0.25041 0.80302 0.0583 Uiso 1 2 calc R . .
H11B H 0.46007 0.1568 0.82861 0.0583 Uiso 1 2 calc R . .
H13A H 0.2919 0.26825 0.95418 0.0574 Uiso 1 2 calc R . .
H13B H 0.49188 0.19434 1.01829 0.0574 Uiso 1 2 calc R . .
H20 H 0.231(7) 1.333(5) 0.527(5) 0.045(13) Uiso 1 2 d . . .
H21 H 0.069(6) 1.247(4) 0.144(4) 0.027(11) Uiso 1 2 d . . .
H22 H 0.096(8) 1.616(6) 0.235(5) 0.044(15) Uiso 1 2 d . . .
H27 H 0.0 1.5 0.0 0.18(6) Uiso 1 1 d . . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 F12 1.699(3) yes . .
As1 F12 1.699(3) yes . 2_575
As1 F14 1.716(5) yes . .
As1 F14 1.716(5) yes . 2_575
As1 F15 1.682(5) yes . .
As1 F15 1.682(5) yes . 2_575
S1 C6 1.719(4) yes . .
S1 C10 1.729(5) yes . .
S2 C8 1.738(5) yes . .
S2 C9 1.724(4) yes . .
S3 C3 1.733(3) yes . .
S3 C9 1.721(5) yes . .
S4 C5 1.728(3) yes . .
S4 C6 1.720(5) yes . .
O1 C1 1.319(4) yes . .
O16 C10 1.345(4) yes . .
O16 C13 1.435(6) yes . .
O17 C5 1.355(6) yes . .
O17 C11 1.436(5) yes . .
O18 C7 1.351(6) yes . .
C1 C2 1.383(7) yes . .
C1 C7 1.430(7) yes . .
C2 C8 1.396(5) yes . .
C3 C8 1.399(7) yes . .
C3 C19 1.391(7) yes . .
C5 C10 1.340(7) yes . .
C6 C9 1.386(5) yes . .
C7 C19 1.369(5) yes . .
C11 C13 1.473(8) yes . .
O1 H27 1.230(4) no . .
O18 H22 0.79(5) no . .
C2 H21 1.01(5) no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C19 H20 1.04(6) 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
F12 As1 F12 180.0(3) yes . . 2_575
F12 As1 F14 90.87(19) yes . . .
F12 As1 F14 89.13(19) yes . . 2_575
F12 As1 F15 90.91(17) yes . . .
F12 As1 F15 89.09(17) yes . . 2_575
F12 As1 F14 89.13(19) yes 2_575 . .
F12 As1 F14 90.87(19) yes 2_575 . 2_575
F12 As1 F15 89.09(17) yes 2_575 . .
F12 As1 F15 90.91(17) yes 2_575 . 2_575
F14 As1 F14 180.0(2) yes . . 2_575
F14 As1 F15 90.0(2) yes . . .
F14 As1 F15 90.0(2) yes . . 2_575
F14 As1 F15 90.0(2) yes 2_575 . .
F14 As1 F15 90.0(2) yes 2_575 . 2_575
F15 As1 F15 180.0(3) yes . . 2_575
C6 S1 C10 94.4(2) yes . . .
C8 S2 C9 96.0(2) yes . . .
C3 S3 C9 96.1(2) yes . . .
C5 S4 C6 94.1(2) yes . . .
C10 O16 C13 110.1(4) yes . . .
C5 O17 C11 110.2(4) yes . . .
O1 C1 C2 125.2(4) yes . . .
O1 C1 C7 115.9(4) yes . . .
C2 C1 C7 118.8(3) yes . . .
C1 C2 C8 119.4(5) yes . . .
S3 C3 C8 116.1(3) yes . . .
S3 C3 C19 122.9(4) yes . . .
C8 C3 C19 121.0(3) yes . . .
S4 C5 O17 117.0(3) yes . . .
S4 C5 C10 117.7(3) yes . . .
O17 C5 C10 125.3(3) yes . . .
S1 C6 S4 116.7(2) yes . . .
S1 C6 C9 122.2(4) yes . . .
S4 C6 C9 121.1(3) yes . . .
O18 C7 C1 118.4(3) yes . . .
O18 C7 C19 119.5(5) yes . . .
C1 C7 C19 122.1(4) yes . . .
S2 C8 C2 123.6(4) yes . . .
S2 C8 C3 115.9(3) yes . . .
C2 C8 C3 120.5(4) yes . . .
S2 C9 S3 115.9(2) yes . . .
S2 C9 C6 122.3(4) yes . . .
S3 C9 C6 121.8(3) yes . . .
S1 C10 O16 118.7(4) yes . . .
S1 C10 C5 117.1(3) yes . . .
O16 C10 C5 124.2(4) yes . . .
O17 C11 C13 111.5(4) yes . . .
O16 C13 C11 112.4(4) yes . . .
C3 C19 C7 118.1(5) yes . . .
C1 O1 H27 114.4(3) no . . .
C7 O18 H22 110(5) no . . .
C1 C2 H21 121(2) no . . .
C8 C2 H21 119(2) no . . .
O17 C11 H11A 109.318 no . . .
O17 C11 H11B 109.323 no . . .
C13 C11 H11A 109.315 no . . .
C13 C11 H11B 109.318 no . . .
H11A C11 H11B 107.967 no . . .
O16 C13 H13A 109.134 no . . .
O16 C13 H13B 109.133 no . . .
C11 C13 H13A 109.123 no . . .
C11 C13 H13B 109.127 no . . .
H13A C13 H13B 107.864 no . . .
C3 C19 H20 122(2) no . . .
C7 C19 H20 120(2) no . . .
O1 H27 O1 180.0(3) no . . 2_585

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 S1 C10 O16 -179.5(4) no . . . .
C6 S1 C10 C5 -1.4(4) no . . . .
C10 S1 C6 S4 2.1(3) no . . . .
C10 S1 C6 C9 -179.4(4) no . . . .
C8 S2 C9 S3 1.1(3) no . . . .
C8 S2 C9 C6 -179.7(4) no . . . .
C9 S2 C8 C2 -176.6(4) no . . . .
C9 S2 C8 C3 0.8(4) no . . . .
C3 S3 C9 S2 -2.2(3) no . . . .
C3 S3 C9 C6 178.6(4) no . . . .
C9 S3 C3 C8 2.8(4) no . . . .
C9 S3 C3 C19 -179.2(4) no . . . .
C5 S4 C6 S1 -2.1(3) no . . . .
C5 S4 C6 C9 179.4(4) no . . . .
C6 S4 C5 O17 -179.9(4) no . . . .
C6 S4 C5 C10 1.1(4) no . . . .
C10 O16 C13 C11 44.5(5) no . . . .
C13 O16 C10 S1 162.7(4) no . . . .
C13 O16 C10 C5 -15.3(6) no . . . .
C5 O17 C11 C13 42.0(6) no . . . .
C11 O17 C5 S4 167.8(4) no . . . .
C11 O17 C5 C10 -13.3(6) no . . . .
O1 C1 C2 C8 -178.6(4) no . . . .
O1 C1 C7 O18 -1.4(7) no . . . .
O1 C1 C7 C19 177.6(4) no . . . .
C2 C1 C7 O18 -179.2(4) no . . . .
C2 C1 C7 C19 -0.2(7) no . . . .
C7 C1 C2 C8 -1.1(7) no . . . .
C1 C2 C8 S2 180.0(4) no . . . .
C1 C2 C8 C3 2.7(7) no . . . .
S3 C3 C8 S2 -2.5(5) no . . . .
S3 C3 C8 C2 175.0(3) no . . . .
S3 C3 C19 C7 -176.1(3) no . . . .
C8 C3 C19 C7 1.8(7) no . . . .
C19 C3 C8 S2 179.4(4) no . . . .
C19 C3 C8 C2 -3.1(7) no . . . .
S4 C5 C10 S1 0.2(6) no . . . .
S4 C5 C10 O16 178.2(3) no . . . .
O17 C5 C10 S1 -178.8(4) no . . . .
O17 C5 C10 O16 -0.8(8) no . . . .
S1 C6 C9 S2 179.3(3) no . . . .
S1 C6 C9 S3 -1.5(6) no . . . .
S4 C6 C9 S2 -2.2(6) no . . . .
S4 C6 C9 S3 176.9(3) no . . . .
O18 C7 C19 C3 178.8(4) no . . . .
C1 C7 C19 C3 -0.2(8) no . . . .
O17 C11 C13 O16 -60.7(6) 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 S3 3.2085(13) no . .
S2 S4 3.1946(13) no . .
O1 O18 2.650(6) no . .
O1 C1 3.237(6) no . 2_585
O1 C2 3.326(4) no . 2_585
O16 O17 2.879(5) no . .
C1 C3 2.785(5) no . .
C2 C19 2.824(8) no . .
C5 C13 2.623(5) no . .
C7 C8 2.758(7) no . .
C10 C11 2.653(7) no . .
S1 F15 3.432(5) no . 2_576
S1 O16 3.051(3) no . 2_667
S1 C2 3.509(5) no . 2_576
S2 S3 3.456(2) no . 2_576
S2 F14 3.180(4) no . 2_575
S3 S2 3.456(2) no . 2_576
S3 F15 3.415(4) no . 2_576
S4 O17 3.375(4) no . 2_666
S4 O18 3.407(5) no . 1_545
S4 C7 3.407(5) no . 2_576
S4 C19 3.524(6) no . 2_576
F12 O18 2.850(4) no . 1_545
F14 S2 3.180(4) no . 2_575
F14 C11 3.113(6) no . 1_464
F14 C11 3.530(6) no . 2_566
F14 C13 3.102(7) no . 2_566
F15 S1 3.432(5) no . 2_576
F15 S3 3.415(4) no . 2_576
F15 C2 3.510(8) no . .
F15 C13 3.462(7) no . 1_464
O1 O16 3.536(5) no . 2_576
O1 C5 3.523(6) no . 2_576
O1 C10 3.317(6) no . 2_576
O1 C13 3.573(7) no . 2_576
O16 S1 3.051(3) no . 2_667
O16 O1 3.536(5) no . 2_576
O16 O16 3.093(5) no . 2_667
O16 C10 3.544(6) no . 2_667
O17 S4 3.375(4) no . 2_666
O17 O18 3.568(6) no . 2_576
O17 C19 3.375(7) no . 1_545
O18 S4 3.407(5) no . 1_565
O18 F12 2.850(4) no . 1_565
O18 O17 3.568(6) no . 2_576
C1 C5 3.581(7) no . 2_576
C1 C10 3.592(7) no . 2_576
C2 S1 3.509(5) no . 2_576
C2 F15 3.510(8) no . .
C2 C6 3.447(7) no . 2_576
C3 C6 3.574(7) no . 2_676
C5 O1 3.523(6) no . 2_576
C5 C1 3.581(7) no . 2_576
C6 C2 3.447(7) no . 2_576
C6 C3 3.574(7) no . 2_676
C6 C8 3.555(7) no . 2_576
C6 C19 3.565(7) no . 2_676
C7 S4 3.407(5) no . 2_576
C7 C10 3.531(7) no . 2_676
C8 C6 3.555(7) no . 2_576
C8 C9 3.447(7) no . 2_576
C9 C8 3.447(7) no . 2_576
C10 O1 3.317(6) no . 2_576
C10 O16 3.544(6) no . 2_667
C10 C1 3.592(7) no . 2_576
C10 C7 3.531(7) no . 2_676
C11 F14 3.113(6) no . 1_646
C11 F14 3.530(6) no . 2_566
C13 F14 3.102(7) no . 2_566
C13 F15 3.462(7) no . 1_646
C13 O1 3.573(7) no . 2_576
C19 S4 3.524(6) no . 2_576
C19 O17 3.375(7) no . 1_565
C19 C6 3.565(7) no . 2_676
S2 H21 2.91(3) no . .
S3 H20 2.94(5) no . .
O1 H21 2.67(4) no . .
O1 H21 2.74(3) no . 2_585
O1 H22 2.21(7) no . .
O16 H11A 2.6210 no . .
O16 H11B 3.2406 no . .
O17 H13A 2.6058 no . .
O17 H13B 3.2317 no . .
O18 H20 2.57(4) no . .
C1 H20 3.39(6) no . .
C1 H22 2.36(7) no . .
C2 H27 2.626(3) no . .
C3 H21 3.33(5) no . .
C5 H11A 2.6392 no . .
C5 H11B 3.1037 no . .
C5 H13A 2.8437 no . .
C5 H13B 3.5463 no . .
C7 H21 3.34(5) no . .
C7 H27 3.436(5) no . .
C8 H20 3.38(6) no . .
C10 H11A 2.8917 no . .
C10 H11B 3.5695 no . .
C10 H13A 2.6096 no . .
C10 H13B 3.0964 no . .
C19 H22 3.00(5) no . .
H11A H13A 2.7953 no . .
H11A H13B 2.3064 no . .
H11B H13A 2.3044 no . .
H11B H13B 2.2859 no . .
H20 H22 3.34(6) no . .
H21 H27 2.41(4) no . .
H22 H27 3.42(7) no . .
As1 H11A 3.5425 no . 1_464
As1 H11A 3.5425 no . 2_666
S1 H13B 3.1538 no . 2_667
S1 H21 3.29(5) no . 2_576
S2 H11A 3.5961 no . 2_666
S2 H11B 3.5784 no . 2_666
S4 H11A 3.5216 no . 2_666
S4 H20 3.42(6) no . 1_545
S4 H20 3.47(5) no . 2_676
F12 H11A 2.9188 no . 2_666
F12 H11B 3.1915 no . 2_566
F12 H13A 3.0518 no . 2_566
F12 H20 3.58(5) no . 2_576
F12 H22 2.29(5) no . 1_545
F14 H11A 2.6731 no . 1_464
F14 H11B 2.7659 no . 1_464
F14 H11B 2.9972 no . 2_566
F14 H13A 2.5629 no . 2_566
F14 H13B 3.1709 no . 1_464
F14 H13B 2.9190 no . 2_566
F14 H21 2.92(5) no . 2_575
F15 H11A 3.1325 no . 1_464
F15 H13A 3.5697 no . 1_564
F15 H13B 2.7694 no . 1_464
F15 H21 2.59(5) no . .
F15 H22 3.30(5) no . 2_585
O1 H13A 2.8289 no . 2_576
O16 H22 3.56(6) no . 2_676
O16 H27 3.434(4) no . 1_546
O17 H20 2.36(6) no . 1_545
O17 H22 3.49(6) no . 2_576
O18 H11A 2.8337 no . 2_676
O18 H20 3.25(5) no . 2_586
C2 H13A 3.0504 no . 1_564
C2 H13B 3.5427 no . 1_564
C5 H20 3.26(6) no . 1_545
C10 H27 3.483(5) no . 1_546
C11 H20 3.44(6) no . 1_545
C11 H22 3.48(6) no . 2_676
C13 H21 3.24(5) no . 1_546
H11A As1 3.5425 no . 1_646
H11A S2 3.5961 no . 2_666
H11A S4 3.5216 no . 2_666
H11A F12 2.9188 no . 2_666
H11A F14 2.6731 no . 1_646
H11A F15 3.1325 no . 1_646
H11A O18 2.8337 no . 2_676
H11A H22 2.6062 no . 2_676
H11B S2 3.5784 no . 2_666
H11B F12 3.1915 no . 2_566
H11B F14 2.7659 no . 1_646
H11B F14 2.9972 no . 2_566
H11B H13B 3.2897 no . 2_657
H11B H20 3.3722 no . 1_545
H13A F12 3.0518 no . 2_566
H13A F14 2.5629 no . 2_566
H13A F15 3.5697 no . 1_546
H13A O1 2.8289 no . 2_576
H13A C2 3.0504 no . 1_546
H13A H21 2.4712 no . 1_546
H13A H22 3.3227 no . 2_576
H13A H27 3.1087 no . 1_546
H13B S1 3.1538 no . 2_667
H13B F14 3.1709 no . 1_646
H13B F14 2.9190 no . 2_566
H13B F15 2.7694 no . 1_646
H13B C2 3.5427 no . 1_546
H13B H11B 3.2897 no . 2_657
H13B H21 3.3046 no . 1_546
H20 S4 3.42(6) no . 1_565
H20 S4 3.47(5) no . 2_676
H20 F12 3.58(5) no . 2_576
H20 O17 2.36(6) no . 1_565
H20 O18 3.25(5) no . 2_586
H20 C5 3.26(6) no . 1_565
H20 C11 3.44(6) no . 1_565
H20 H11B 3.3722 no . 1_565
H20 H22 3.51(8) no . 2_586
H21 S1 3.29(5) no . 2_576
H21 F14 2.92(5) no . 2_575
H21 F15 2.59(5) no . .
H21 C13 3.24(5) no . 1_564
H21 H13A 2.4712 no . 1_564
H21 H13B 3.3046 no . 1_564
H22 F12 2.29(5) no . 1_565
H22 F15 3.30(5) no . 2_585
H22 O16 3.56(6) no . 2_676
H22 O17 3.49(6) no . 2_576
H22 C11 3.48(6) no . 2_676
H22 H11A 2.6062 no . 2_676
H22 H13A 3.3227 no . 2_576
H22 H20 3.51(8) no . 2_586
H27 O16 3.434(4) no . 1_564
H27 O16 3.434(4) no . 2_576
H27 C10 3.483(5) no . 1_564
H27 C10 3.483(5) no . 2_576
H27 H13A 3.1087 no . 1_564
H27 H13A 3.1087 no . 2_576

#==============================================================================
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
O18 H22 F12 . . 1_565 2.850(4) 0.79(5) 2.29(5) 128(6) no
O18 H22 O1 . . . 2.650(6) 0.79(5) 2.21(7) 115(6) 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
#==============================================================================
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClO4_150
_database_code_depnum_ccdc_archive 'CCDC 1494925'
_audit_update_record             
;
2016-08-02 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H15 Cl O12 S8'
_chemical_formula_moiety         'C24 H15 Cl O12 S8'
_chemical_formula_weight         787.31
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.1809(5)
_cell_length_b                   9.8084(9)
_cell_length_c                   10.8511(11)
_cell_angle_alpha                66.647(2)
_cell_angle_beta                 84.880(3)
_cell_angle_gamma                78.699(3)
_cell_volume                     688.01(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3341
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      37.10
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       plete
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_reflns_number            2492
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_theta_max         37.020
_diffrn_reflns_theta_min         2.877
_diffrn_reflns_theta_full        37.020
_diffrn_measured_fraction_theta_max 0.676
_diffrn_measured_fraction_theta_full 0.676
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1700
_reflns_number_gt                1488
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1277
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         1700
_refine_ls_number_parameters     236
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0929P)²+0.4018P] 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         0.51
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.0 1.0 0.0 0.0416(5) Uani 1 1 d . . .
S2 S 0.26352(15) 1.04004(9) 0.60267(7) 0.0304(4) Uani 1 2 d . . .
S3 S 0.32012(15) 0.61280(9) 0.56050(8) 0.0308(4) Uani 1 2 d . . .
S4 S 0.21424(15) 0.96262(9) 0.37473(7) 0.0284(3) Uani 1 2 d . . .
S5 S 0.37507(15) 0.68794(9) 0.78924(8) 0.0303(4) Uani 1 2 d . . .
O6 O 0.4033(4) 0.3232(3) 0.7138(2) 0.0322(7) Uani 1 2 d . . .
O7 O 0.4569(4) 0.3951(3) 0.9406(2) 0.0315(7) Uani 1 2 d . . .
O8 O 0.0327(4) 1.5333(3) 0.0928(2) 0.0352(8) Uani 1 2 d . . .
O9 O 0.0990(4) 1.5983(3) 0.2976(3) 0.0374(9) Uani 1 2 d . . .
O10 O -0.1889(12) 1.0339(11) 0.0636(8) 0.097(3) Uani 0.5 2 d . . .
O11 O -0.0077(12) 0.8953(7) 0.1267(5) 0.062(2) Uani 0.5 2 d . . .
O12 O 0.1339(11) 1.0187(6) 0.0843(6) 0.056(2) Uani 0.5 2 d . . .
O13 O 0.0387(14) 0.8515(7) 0.0167(7) 0.077(3) Uani 0.5 2 d . . .
C14 C 0.4896(8) 0.2137(4) 0.8355(4) 0.0498(15) Uani 1 2 d . . .
C15 C 0.3862(6) 0.4639(4) 0.7111(3) 0.0274(10) Uani 1 2 d . . .
C16 C 0.3183(6) 0.7493(4) 0.6220(3) 0.0246(9) Uani 1 2 d . . .
C17 C 0.1248(6) 1.4523(4) 0.3152(3) 0.0274(10) Uani 1 2 d . . .
C18 C 0.2065(5) 1.1917(4) 0.4516(3) 0.0244(10) Uani 1 2 d . . .
C19 C 0.1772(6) 1.1543(4) 0.3429(3) 0.0229(9) Uani 1 2 d . . .
C20 C 0.4291(9) 0.2495(4) 0.9516(4) 0.0534(15) Uani 1 2 d . . .
C21 C 0.4107(6) 0.4981(4) 0.8156(3) 0.0262(10) Uani 1 2 d . . .
C22 C 0.1796(6) 1.3406(4) 0.4372(3) 0.0274(10) Uani 1 2 d . . .
C23 C 0.2732(5) 0.9016(4) 0.5415(3) 0.0246(10) Uani 1 2 d . . .
C24 C 0.0912(6) 1.4174(4) 0.2033(3) 0.0256(10) Uani 1 2 d . . .
C25 C 0.1172(6) 1.2677(4) 0.2188(3) 0.0264(10) Uani 1 2 d . . .
H8 H 0.0 1.5 0.0 0.09(3) Uiso 1 1 d . . .
H9 H 0.077(6) 1.648(5) 0.217(4) 0.038(12) Uiso 1 2 d . . .
H14A H 0.62642 0.2056 0.82555 0.0598 Uiso 1 2 calc R . .
H14B H 0.45894 0.11621 0.85046 0.0598 Uiso 1 2 calc R . .
H20A H 0.29517 0.24423 0.96798 0.0640 Uiso 1 2 calc R . .
H20B H 0.49765 0.17314 1.02907 0.0640 Uiso 1 2 calc R . .
H22 H 0.191(6) 1.369(4) 0.515(4) 0.035(10) Uiso 1 2 d . . .
H25 H 0.093(6) 1.244(4) 0.148(4) 0.035(11) Uiso 1 2 d . . .



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

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 O10 1.505(8) yes . .
Cl1 O10 1.505(8) yes . 2_575
Cl1 O11 1.355(5) yes . .
Cl1 O11 1.355(5) yes . 2_575
Cl1 O12 1.468(8) yes . .
Cl1 O12 1.468(8) yes . 2_575
Cl1 O13 1.368(7) yes . .
Cl1 O13 1.368(7) yes . 2_575
S2 C18 1.737(3) yes . .
S2 C23 1.720(4) yes . .
S3 C15 1.733(3) yes . .
S3 C16 1.714(4) yes . .
S4 C19 1.741(4) yes . .
S4 C23 1.729(3) yes . .
S5 C16 1.730(3) yes . .
S5 C21 1.738(4) yes . .
O6 C14 1.429(4) yes . .
O6 C15 1.350(5) yes . .
O7 C20 1.437(6) yes . .
O7 C21 1.354(3) yes . .
O8 C24 1.315(3) yes . .
O9 C17 1.344(5) yes . .
O10 O11 1.654(10) yes . .
O10 O13 1.648(12) yes . 2_575
O11 O12 1.633(11) yes . .
O11 O13 1.414(11) yes . .
O12 O13 1.696(10) yes . 2_575
C14 C20 1.447(6) yes . .
C15 C21 1.337(6) yes . .
C16 C23 1.388(4) yes . .
C17 C22 1.372(4) yes . .
C17 C24 1.437(6) yes . .
C18 C19 1.410(6) yes . .
C18 C22 1.382(5) yes . .
C19 C25 1.402(4) yes . .
C24 C25 1.386(5) yes . .
O8 H8 1.228(3) no . .
O9 H9 0.83(4) no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C20 H20A 0.970 no . .
C20 H20B 0.970 no . .
C22 H22 1.00(5) no . .
C25 H25 0.93(5) 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
O10 Cl1 O10 180.0(7) yes . . 2_575
O10 Cl1 O11 70.5(4) yes . . .
O10 Cl1 O11 109.5(4) yes . . 2_575
O10 Cl1 O12 102.5(5) yes . . .
O10 Cl1 O12 77.5(5) yes . . 2_575
O10 Cl1 O13 110.2(6) yes . . .
O10 Cl1 O13 69.8(6) yes . . 2_575
O10 Cl1 O11 109.5(4) yes 2_575 . .
O10 Cl1 O11 70.5(4) yes 2_575 . 2_575
O10 Cl1 O12 77.5(5) yes 2_575 . .
O10 Cl1 O12 102.5(5) yes 2_575 . 2_575
O10 Cl1 O13 69.8(6) yes 2_575 . .
O10 Cl1 O13 110.2(6) yes 2_575 . 2_575
O11 Cl1 O11 180.0(7) yes . . 2_575
O11 Cl1 O12 70.6(4) yes . . .
O11 Cl1 O12 109.4(4) yes . . 2_575
O11 Cl1 O13 62.6(4) yes . . .
O11 Cl1 O13 117.4(4) yes . . 2_575
O11 Cl1 O12 109.4(4) yes 2_575 . .
O11 Cl1 O12 70.6(4) yes 2_575 . 2_575
O11 Cl1 O13 117.4(4) yes 2_575 . .
O11 Cl1 O13 62.6(4) yes 2_575 . 2_575
O12 Cl1 O12 180.0(5) yes . . 2_575
O12 Cl1 O13 106.7(5) yes . . .
O12 Cl1 O13 73.3(5) yes . . 2_575
O12 Cl1 O13 73.3(5) yes 2_575 . .
O12 Cl1 O13 106.7(5) yes 2_575 . 2_575
O13 Cl1 O13 180.0(7) yes . . 2_575
C18 S2 C23 96.24(17) yes . . .
C15 S3 C16 94.55(17) yes . . .
C19 S4 C23 95.75(17) yes . . .
C16 S5 C21 94.00(17) yes . . .
C14 O6 C15 110.8(3) yes . . .
C20 O7 C21 109.5(3) yes . . .
Cl1 O10 O11 50.5(3) yes . . .
Cl1 O10 O13 51.2(4) yes . . 2_575
O11 O10 O13 89.6(6) yes . . 2_575
Cl1 O11 O10 59.0(3) yes . . .
Cl1 O11 O12 58.0(3) yes . . .
Cl1 O11 O13 59.2(3) yes . . .
O10 O11 O12 89.7(5) yes . . .
O10 O11 O13 100.1(6) yes . . .
O12 O11 O13 96.4(6) yes . . .
Cl1 O12 O11 51.5(3) yes . . .
Cl1 O12 O13 50.6(4) yes . . 2_575
O11 O12 O13 88.7(5) yes . . 2_575
Cl1 O13 O10 59.0(4) yes . . 2_575
Cl1 O13 O11 58.3(4) yes . . .
Cl1 O13 O12 56.0(4) yes . . 2_575
O10 O13 O11 99.2(7) yes 2_575 . .
O10 O13 O12 87.8(4) yes 2_575 . 2_575
O11 O13 O12 95.3(6) yes . . 2_575
O6 C14 C20 113.3(3) yes . . .
S3 C15 O6 117.1(3) yes . . .
S3 C15 C21 117.3(3) yes . . .
O6 C15 C21 125.6(3) yes . . .
S3 C16 S5 116.74(17) yes . . .
S3 C16 C23 121.6(3) yes . . .
S5 C16 C23 121.7(3) yes . . .
O9 C17 C22 120.6(4) yes . . .
O9 C17 C24 118.1(3) yes . . .
C22 C17 C24 121.3(4) yes . . .
S2 C18 C19 115.6(3) yes . . .
S2 C18 C22 123.6(3) yes . . .
C19 C18 C22 120.7(3) yes . . .
S4 C19 C18 116.1(2) yes . . .
S4 C19 C25 123.4(3) yes . . .
C18 C19 C25 120.5(3) yes . . .
O7 C20 C14 115.1(3) yes . . .
S5 C21 O7 118.1(3) yes . . .
S5 C21 C15 117.4(2) yes . . .
O7 C21 C15 124.5(3) yes . . .
C17 C22 C18 119.1(4) yes . . .
S2 C23 S4 116.15(17) yes . . .
S2 C23 C16 122.2(3) yes . . .
S4 C23 C16 121.6(3) yes . . .
O8 C24 C17 116.1(3) yes . . .
O8 C24 C25 124.8(4) yes . . .
C17 C24 C25 119.2(3) yes . . .
C19 C25 C24 119.1(4) yes . . .
C24 O8 H8 114.7(3) no . . .
C17 O9 H9 106(4) no . . .
O6 C14 H14A 108.924 no . . .
O6 C14 H14B 108.923 no . . .
C20 C14 H14A 108.923 no . . .
C20 C14 H14B 108.923 no . . .
H14A C14 H14B 107.749 no . . .
O7 C20 H20A 108.495 no . . .
O7 C20 H20B 108.497 no . . .
C14 C20 H20A 108.505 no . . .
C14 C20 H20B 108.500 no . . .
H20A C20 H20B 107.509 no . . .
C17 C22 H22 119(2) no . . .
C18 C22 H22 122(2) no . . .
C19 C25 H25 121(2) no . . .
C24 C25 H25 120(2) no . . .
O8 H8 O8 180.0(2) no . . 2_585

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O10 Cl1 O11 O10 -0.0(5) no . . . .
O10 Cl1 O11 O12 -111.6(5) no . . . .
O10 Cl1 O11 O13 126.6(5) no . . . .
O11 Cl1 O10 O11 -0.0(4) no . . . .
O11 Cl1 O10 O13 130.6(5) no . . . 2_575
O10 Cl1 O11 O10 -180.0(5) no . . 2_575 2_575
O10 Cl1 O11 O12 -68.4(5) no . . 2_575 2_575
O10 Cl1 O11 O13 53.4(5) no . . 2_575 2_575
O11 Cl1 O10 O11 -180.0(4) no 2_575 . . .
O11 Cl1 O10 O13 -49.4(5) no 2_575 . . 2_575
O10 Cl1 O12 O11 63.8(4) no . . . .
O10 Cl1 O12 O13 -64.2(3) no . . . 2_575
O12 Cl1 O10 O11 -63.9(3) no . . . .
O12 Cl1 O10 O13 66.8(2) no . . . 2_575
O10 Cl1 O12 O11 116.2(4) no . . 2_575 2_575
O10 Cl1 O12 O13 -115.8(3) no . . 2_575 .
O12 Cl1 O10 O11 116.1(3) no 2_575 . . .
O12 Cl1 O10 O13 -113.2(2) no 2_575 . . 2_575
O10 Cl1 O13 O10 180.0(3) no . . . 2_575
O10 Cl1 O13 O11 -53.7(5) no . . . .
O10 Cl1 O13 O12 69.5(4) no . . . 2_575
O13 Cl1 O10 O11 49.4(5) no . . . .
O13 Cl1 O10 O13 -180.0(4) no . . . 2_575
O10 Cl1 O13 O10 0.0(3) no . . 2_575 .
O10 Cl1 O13 O11 -126.3(5) no . . 2_575 2_575
O10 Cl1 O13 O12 110.5(4) no . . 2_575 .
O13 Cl1 O10 O11 -130.6(5) no 2_575 . . .
O13 Cl1 O10 O13 0.0(4) no 2_575 . . 2_575
O10 Cl1 O11 O10 180.0(5) no 2_575 . . .
O10 Cl1 O11 O12 68.4(5) no 2_575 . . .
O10 Cl1 O11 O13 -53.4(5) no 2_575 . . .
O11 Cl1 O10 O11 -180.0(4) no . . 2_575 2_575
O11 Cl1 O10 O13 49.4(5) no . . 2_575 .
O10 Cl1 O11 O10 0.0(5) no 2_575 . 2_575 2_575
O10 Cl1 O11 O12 111.6(5) no 2_575 . 2_575 2_575
O10 Cl1 O11 O13 -126.6(5) no 2_575 . 2_575 2_575
O11 Cl1 O10 O11 0.0(4) no 2_575 . 2_575 2_575
O11 Cl1 O10 O13 -130.6(5) no 2_575 . 2_575 .
O10 Cl1 O12 O11 -116.2(4) no 2_575 . . .
O10 Cl1 O12 O13 115.8(3) no 2_575 . . 2_575
O12 Cl1 O10 O11 -116.1(3) no . . 2_575 2_575
O12 Cl1 O10 O13 113.2(2) no . . 2_575 .
O10 Cl1 O12 O11 -63.8(4) no 2_575 . 2_575 2_575
O10 Cl1 O12 O13 64.2(3) no 2_575 . 2_575 .
O12 Cl1 O10 O11 63.9(3) no 2_575 . 2_575 2_575
O12 Cl1 O10 O13 -66.8(2) no 2_575 . 2_575 .
O10 Cl1 O13 O10 0.0(3) no 2_575 . . 2_575
O10 Cl1 O13 O11 126.3(5) no 2_575 . . .
O10 Cl1 O13 O12 -110.5(4) no 2_575 . . 2_575
O13 Cl1 O10 O11 130.6(5) no . . 2_575 2_575
O13 Cl1 O10 O13 -0.0(4) no . . 2_575 .
O10 Cl1 O13 O10 180.0(3) no 2_575 . 2_575 .
O10 Cl1 O13 O11 53.7(5) no 2_575 . 2_575 2_575
O10 Cl1 O13 O12 -69.5(4) no 2_575 . 2_575 .
O13 Cl1 O10 O11 -49.4(5) no 2_575 . 2_575 2_575
O13 Cl1 O10 O13 180.0(4) no 2_575 . 2_575 .
O11 Cl1 O12 O11 -0.0(3) no . . . .
O11 Cl1 O12 O13 -128.0(4) no . . . 2_575
O12 Cl1 O11 O10 111.6(3) no . . . .
O12 Cl1 O11 O12 -0.0(3) no . . . .
O12 Cl1 O11 O13 -121.7(4) no . . . .
O11 Cl1 O12 O11 180.0(3) no . . 2_575 2_575
O11 Cl1 O12 O13 -52.0(4) no . . 2_575 .
O12 Cl1 O11 O10 -68.4(3) no 2_575 . . .
O12 Cl1 O11 O12 180.0(3) no 2_575 . . .
O12 Cl1 O11 O13 58.3(4) no 2_575 . . .
O11 Cl1 O13 O10 -126.3(5) no . . . 2_575
O11 Cl1 O13 O11 0.0(4) no . . . .
O11 Cl1 O13 O12 123.1(5) no . . . 2_575
O13 Cl1 O11 O10 -126.6(6) no . . . .
O13 Cl1 O11 O12 121.7(5) no . . . .
O13 Cl1 O11 O13 0.0(5) no . . . .
O11 Cl1 O13 O10 -53.7(5) no . . 2_575 .
O11 Cl1 O13 O11 180.0(4) no . . 2_575 2_575
O11 Cl1 O13 O12 56.9(5) no . . 2_575 .
O13 Cl1 O11 O10 53.4(6) no 2_575 . . .
O13 Cl1 O11 O12 -58.3(5) no 2_575 . . .
O13 Cl1 O11 O13 180.0(5) no 2_575 . . .
O11 Cl1 O12 O11 180.0(3) no 2_575 . . .
O11 Cl1 O12 O13 52.0(4) no 2_575 . . 2_575
O12 Cl1 O11 O10 68.4(3) no . . 2_575 2_575
O12 Cl1 O11 O12 -180.0(3) no . . 2_575 2_575
O12 Cl1 O11 O13 -58.3(4) no . . 2_575 2_575
O11 Cl1 O12 O11 0.0(3) no 2_575 . 2_575 2_575
O11 Cl1 O12 O13 128.0(4) no 2_575 . 2_575 .
O12 Cl1 O11 O10 -111.6(3) no 2_575 . 2_575 2_575
O12 Cl1 O11 O12 0.0(3) no 2_575 . 2_575 2_575
O12 Cl1 O11 O13 121.7(4) no 2_575 . 2_575 2_575
O11 Cl1 O13 O10 53.7(5) no 2_575 . . 2_575
O11 Cl1 O13 O11 180.0(4) no 2_575 . . .
O11 Cl1 O13 O12 -56.9(5) no 2_575 . . 2_575
O13 Cl1 O11 O10 -53.4(6) no . . 2_575 2_575
O13 Cl1 O11 O12 58.3(5) no . . 2_575 2_575
O13 Cl1 O11 O13 -180.0(5) no . . 2_575 2_575
O11 Cl1 O13 O10 126.3(5) no 2_575 . 2_575 .
O11 Cl1 O13 O11 0.0(4) no 2_575 . 2_575 2_575
O11 Cl1 O13 O12 -123.1(5) no 2_575 . 2_575 .
O13 Cl1 O11 O10 126.6(6) no 2_575 . 2_575 2_575
O13 Cl1 O11 O12 -121.7(5) no 2_575 . 2_575 2_575
O13 Cl1 O11 O13 0.0(5) no 2_575 . 2_575 2_575
O12 Cl1 O13 O10 -69.5(3) no . . . 2_575
O12 Cl1 O13 O11 56.9(4) no . . . .
O12 Cl1 O13 O12 180.0(3) no . . . 2_575
O13 Cl1 O12 O11 -52.0(4) no . . . .
O13 Cl1 O12 O13 -180.0(4) no . . . 2_575
O12 Cl1 O13 O10 -110.5(3) no . . 2_575 .
O12 Cl1 O13 O11 123.1(4) no . . 2_575 2_575
O12 Cl1 O13 O12 0.0(3) no . . 2_575 .
O13 Cl1 O12 O11 128.0(4) no 2_575 . . .
O13 Cl1 O12 O13 0.0(4) no 2_575 . . 2_575
O12 Cl1 O13 O10 110.5(3) no 2_575 . . 2_575
O12 Cl1 O13 O11 -123.1(4) no 2_575 . . .
O12 Cl1 O13 O12 -0.0(3) no 2_575 . . 2_575
O13 Cl1 O12 O11 -128.0(4) no . . 2_575 2_575
O13 Cl1 O12 O13 -0.0(4) no . . 2_575 .
O12 Cl1 O13 O10 69.5(3) no 2_575 . 2_575 .
O12 Cl1 O13 O11 -56.9(4) no 2_575 . 2_575 2_575
O12 Cl1 O13 O12 -180.0(3) no 2_575 . 2_575 .
O13 Cl1 O12 O11 52.0(4) no 2_575 . 2_575 2_575
O13 Cl1 O12 O13 180.0(4) no 2_575 . 2_575 .
C18 S2 C23 S4 -3.5(3) no . . . .
C18 S2 C23 C16 179.0(3) no . . . .
C23 S2 C18 C19 3.9(3) no . . . .
C23 S2 C18 C22 -179.8(3) no . . . .
C15 S3 C16 S5 -0.4(3) no . . . .
C15 S3 C16 C23 179.7(3) no . . . .
C16 S3 C15 O6 178.6(3) no . . . .
C16 S3 C15 C21 0.4(3) no . . . .
C19 S4 C23 S2 2.1(3) no . . . .
C19 S4 C23 C16 179.7(3) no . . . .
C23 S4 C19 C18 0.6(3) no . . . .
C23 S4 C19 C25 -177.9(3) no . . . .
C16 S5 C21 O7 -178.5(3) no . . . .
C16 S5 C21 C15 0.1(3) no . . . .
C21 S5 C16 S3 0.2(3) no . . . .
C21 S5 C16 C23 -179.9(3) no . . . .
C14 O6 C15 S3 169.9(3) no . . . .
C14 O6 C15 C21 -12.1(5) no . . . .
C15 O6 C14 C20 38.0(5) no . . . .
C20 O7 C21 S5 164.2(3) no . . . .
C20 O7 C21 C15 -14.2(5) no . . . .
C21 O7 C20 C14 40.9(5) no . . . .
Cl1 O10 O11 Cl1 -0.0 no . . . .
Cl1 O10 O11 O12 52.0(3) no . . . .
Cl1 O10 O11 O13 -44.4(4) no . . . .
Cl1 O10 O13 Cl1 -0.0 no . . 2_575 .
Cl1 O10 O13 O11 44.0(3) no . . 2_575 2_575
Cl1 O10 O13 O12 -51.0(3) no . . 2_575 .
O11 O10 O13 Cl1 35.9(4) no . . 2_575 .
O11 O10 O13 O11 79.8(6) no . . 2_575 2_575
O11 O10 O13 O12 -15.2(5) no . . 2_575 .
O13 O10 O11 Cl1 -36.2(4) no 2_575 . . .
O13 O10 O11 O12 15.7(5) no 2_575 . . .
O13 O10 O11 O13 -80.7(6) no 2_575 . . .
Cl1 O11 O12 Cl1 -0.0 no . . . .
Cl1 O11 O12 O13 37.5(2) no . . . 2_575
Cl1 O11 O13 Cl1 0.0 no . . . .
Cl1 O11 O13 O10 44.4(3) no . . . 2_575
Cl1 O11 O13 O12 -44.2(3) no . . . 2_575
O10 O11 O12 Cl1 -52.8(4) no . . . .
O10 O11 O12 O13 -15.3(4) no . . . 2_575
O10 O11 O13 Cl1 44.3(5) no . . . .
O10 O11 O13 O10 88.7(6) no . . . 2_575
O10 O11 O13 O12 0.1(6) no . . . 2_575
O12 O11 O13 Cl1 -46.5(4) no . . . .
O12 O11 O13 O10 -2.1(5) no . . . 2_575
O12 O11 O13 O12 -90.7(5) no . . . 2_575
O13 O11 O12 Cl1 47.3(4) no . . . .
O13 O11 O12 O13 84.9(5) no . . . 2_575
Cl1 O12 O13 Cl1 0.0 no . . 2_575 .
Cl1 O12 O13 O10 53.4(3) no . . 2_575 .
Cl1 O12 O13 O11 -45.6(3) no . . 2_575 2_575
O11 O12 O13 Cl1 -38.1(4) no . . 2_575 .
O11 O12 O13 O10 15.4(4) no . . 2_575 .
O11 O12 O13 O11 -83.7(5) no . . 2_575 2_575
O6 C14 C20 O7 -55.6(6) no . . . .
S3 C15 C21 S5 -0.4(5) no . . . .
S3 C15 C21 O7 178.1(3) no . . . .
O6 C15 C21 S5 -178.4(3) no . . . .
O6 C15 C21 O7 0.1(7) no . . . .
S3 C16 C23 S2 178.0(2) no . . . .
S3 C16 C23 S4 0.5(5) no . . . .
S5 C16 C23 S2 -1.9(5) no . . . .
S5 C16 C23 S4 -179.4(2) no . . . .
O9 C17 C22 C18 -179.4(3) no . . . .
O9 C17 C24 O8 -1.6(5) no . . . .
O9 C17 C24 C25 179.9(3) no . . . .
C22 C17 C24 O8 177.6(3) no . . . .
C22 C17 C24 C25 -0.9(6) no . . . .
C24 C17 C22 C18 1.3(6) no . . . .
S2 C18 C19 S4 -3.1(4) no . . . .
S2 C18 C19 C25 175.4(2) no . . . .
S2 C18 C22 C17 -176.5(3) no . . . .
C19 C18 C22 C17 -0.4(6) no . . . .
C22 C18 C19 S4 -179.5(3) no . . . .
C22 C18 C19 C25 -1.0(6) no . . . .
S4 C19 C25 C24 179.9(2) no . . . .
C18 C19 C25 C24 1.4(6) no . . . .
O8 C24 C25 C19 -178.9(3) no . . . .
C17 C24 C25 C19 -0.5(6) 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
S2 S5 3.2139(10) no . .
S3 S4 3.1909(10) no . .
O6 O7 2.890(4) no . .
O8 O9 2.647(4) no . .
O8 C24 3.234(4) no . 2_585
O8 C25 3.316(4) no . 2_585
C14 C21 2.660(5) no . .
C15 C20 2.620(4) no . .
C17 C19 2.770(5) no . .
C18 C24 2.792(4) no . .
C22 C25 2.826(6) no . .
S2 S4 3.4221(16) no . 2_576
S2 O10 3.413(8) no . 2_576
S2 O11 3.530(7) no . 2_576
S2 C23 3.599(4) no . 2_676
S3 S3 3.5710(14) no . 2_666
S3 O6 3.339(3) no . 2_666
S3 O9 3.449(4) no . 1_545
S3 C17 3.433(4) no . 2_576
S3 C22 3.526(4) no . 2_576
S4 S2 3.4221(16) no . 2_576
S4 O11 3.579(8) no . .
S4 O12 3.065(7) no . .
S5 O7 3.011(3) no . 2_667
S5 C20 3.560(5) no . 2_667
S5 C25 3.481(4) no . 2_576
O6 S3 3.339(3) no . 2_666
O6 O9 3.540(4) no . 2_576
O6 C22 3.459(5) no . 1_545
O7 S5 3.011(3) no . 2_667
O7 O7 3.005(4) no . 2_667
O7 O8 3.470(4) no . 2_576
O7 C21 3.470(5) no . 2_667
O8 O7 3.470(4) no . 2_576
O8 O13 2.904(7) no . 1_565
O8 C15 3.528(5) no . 2_576
O8 C20 3.531(6) no . 2_576
O8 C21 3.286(5) no . 2_576
O9 S3 3.449(4) no . 1_565
O9 O6 3.540(4) no . 2_576
O9 O11 2.758(6) no . 1_565
O9 O13 3.076(6) no . 1_565
O9 C22 3.537(5) no . 2_586
O10 S2 3.413(8) no . 2_576
O10 C14 3.246(9) no . 1_464
O10 C14 3.359(11) no . 2_566
O10 C20 3.124(9) no . 1_464
O11 S2 3.530(7) no . 2_576
O11 S4 3.579(8) no . .
O11 O9 2.758(6) no . 1_545
O12 S4 3.065(7) no . .
O12 C14 3.114(8) no . 2_666
O12 C20 3.232(9) no . 1_564
O12 C25 3.284(9) no . .
O13 O8 2.904(7) no . 1_545
O13 O9 3.076(6) no . 1_545
O13 C25 3.541(10) no . 2_575
C14 O10 3.246(9) no . 1_646
C14 O10 3.359(11) no . 2_566
C14 O12 3.114(8) no . 2_666
C15 O8 3.528(5) no . 2_576
C15 C24 3.563(5) no . 2_576
C16 C18 3.541(6) no . 2_676
C16 C19 3.525(5) no . 2_576
C16 C25 3.436(5) no . 2_576
C17 S3 3.433(4) no . 2_576
C17 C21 3.553(6) no . 2_676
C18 C16 3.541(6) no . 2_676
C19 C16 3.525(5) no . 2_576
C19 C23 3.429(5) no . 2_576
C20 S5 3.560(5) no . 2_667
C20 O8 3.531(6) no . 2_576
C20 O10 3.124(9) no . 1_646
C20 O12 3.232(9) no . 1_546
C20 C25 3.542(6) no . 1_546
C21 O7 3.470(5) no . 2_667
C21 O8 3.286(5) no . 2_576
C21 C17 3.553(6) no . 2_676
C21 C24 3.541(6) no . 2_576
C22 S3 3.526(4) no . 2_576
C22 O6 3.459(5) no . 1_565
C22 O9 3.537(5) no . 2_586
C23 S2 3.599(4) no . 2_676
C23 C19 3.429(5) no . 2_576
C24 C15 3.563(5) no . 2_576
C24 C21 3.541(6) no . 2_576
C25 S5 3.481(4) no . 2_576
C25 O12 3.284(9) no . .
C25 O13 3.541(10) no . 2_575
C25 C16 3.436(5) no . 2_576
C25 C20 3.542(6) no . 1_564
S2 H22 2.93(4) no . .
S4 H25 2.91(3) no . .
O6 H20A 2.6404 no . .
O6 H20B 3.2189 no . .
O7 H14A 2.6787 no . .
O7 H14B 3.2465 no . .
O8 H9 2.14(6) no . .
O8 H25 2.61(4) no . .
O8 H25 2.74(3) no . 2_585
O9 H22 2.56(3) no . .
C15 H14A 2.6669 no . .
C15 H14B 3.0896 no . .
C15 H20A 2.8820 no . .
C15 H20B 3.5322 no . .
C17 H8 3.440(4) no . .
C17 H25 3.28(5) no . .
C18 H25 3.29(4) no . .
C19 H22 3.34(5) no . .
C21 H14A 2.9469 no . .
C21 H14B 3.5614 no . .
C21 H20A 2.6309 no . .
C21 H20B 3.0885 no . .
C22 H9 3.01(4) no . .
C24 H9 2.31(5) no . .
C24 H22 3.34(4) no . .
C25 H8 2.618(3) no . .
H8 H9 3.35(6) no . .
H8 H9 3.35(6) no . 2_585
H8 H25 2.38(3) no . .
H8 H25 2.38(3) no . 2_585
H9 H22 3.34(5) no . .
H14A H20A 2.7650 no . .
H14A H20B 2.2421 no . .
H14B H20A 2.2381 no . .
H14B H20B 2.2716 no . .
Cl1 H9 3.29(4) no . 1_545
Cl1 H9 3.29(4) no . 2_585
Cl1 H14A 3.2567 no . 1_464
Cl1 H14A 3.2567 no . 2_666
Cl1 H20A 3.3986 no . 1_564
Cl1 H20A 3.3986 no . 2_566
Cl1 H25 3.55(5) no . .
Cl1 H25 3.55(5) no . 2_575
S2 H14B 3.5262 no . 1_565
S3 H22 2.95(5) no . 1_545
S3 H22 3.55(4) no . 2_676
S4 H14A 3.2270 no . 2_666
S4 H14B 3.4409 no . 2_666
S5 H20B 3.0852 no . 2_667
S5 H25 3.36(4) no . 2_576
O6 H9 3.44(5) no . 2_576
O6 H22 2.60(4) no . 1_545
O7 H8 3.326(3) no . 1_546
O7 H25 3.45(4) no . 1_546
O8 H20A 2.8042 no . 2_576
O9 H14A 2.8896 no . 2_676
O9 H22 2.84(4) no . 2_586
O10 H9 3.56(4) no . 2_585
O10 H14A 2.7490 no . 1_464
O10 H14B 3.3409 no . 1_464
O10 H14B 2.5506 no . 2_566
O10 H20A 3.1219 no . 2_566
O10 H20B 2.3692 no . 1_464
O10 H25 3.55(5) no . .
O11 H9 2.21(4) no . 1_545
O11 H14A 2.7437 no . 2_666
O11 H14B 3.2486 no . 2_566
O11 H20A 3.1290 no . 2_566
O12 H9 3.43(5) no . 1_545
O12 H14A 2.4228 no . 2_666
O12 H14B 3.2706 no . 1_564
O12 H14B 2.9852 no . 2_666
O12 H20A 2.5215 no . 1_564
O12 H20B 3.1669 no . 1_564
O12 H20B 3.3703 no . 2_666
O12 H25 2.52(5) no . .
O13 H8 3.588(8) no . 1_545
O13 H9 2.29(4) no . 1_545
O13 H14A 2.9111 no . 2_666
O13 H20A 2.7102 no . 2_566
O13 H20B 3.2975 no . 2_666
O13 H25 2.63(5) no . 2_575
C14 H9 3.55(5) no . 2_676
C14 H20B 3.4682 no . 2_657
C15 H22 3.16(5) no . 1_545
C17 H22 3.45(4) no . 2_586
C20 H14B 3.3466 no . 2_657
C20 H25 3.07(4) no . 1_546
C21 H8 3.414(4) no . 1_546
C25 H20A 2.9753 no . 1_564
C25 H20B 3.4753 no . 1_564
H8 O7 3.326(3) no . 1_564
H8 O7 3.326(3) no . 2_576
H8 O13 3.588(8) no . 1_565
H8 O13 3.588(8) no . 2_575
H8 C21 3.414(4) no . 1_564
H8 C21 3.414(4) no . 2_576
H8 H20A 3.0631 no . 1_564
H8 H20A 3.0631 no . 2_576
H9 Cl1 3.29(4) no . 1_565
H9 O6 3.44(5) no . 2_576
H9 O10 3.56(4) no . 2_585
H9 O11 2.21(4) no . 1_565
H9 O12 3.43(5) no . 1_565
H9 O13 2.29(4) no . 1_565
H9 C14 3.55(5) no . 2_676
H9 H14A 2.7051 no . 2_676
H9 H20A 3.2331 no . 2_576
H9 H22 3.31(6) no . 2_586
H14A Cl1 3.2567 no . 1_646
H14A S4 3.2270 no . 2_666
H14A O9 2.8896 no . 2_676
H14A O10 2.7490 no . 1_646
H14A O11 2.7437 no . 2_666
H14A O12 2.4228 no . 2_666
H14A O13 2.9111 no . 2_666
H14A H9 2.7051 no . 2_676
H14B S2 3.5262 no . 1_545
H14B S4 3.4409 no . 2_666
H14B O10 3.3409 no . 1_646
H14B O10 2.5506 no . 2_566
H14B O11 3.2486 no . 2_566
H14B O12 3.2706 no . 1_546
H14B O12 2.9852 no . 2_666
H14B C20 3.3466 no . 2_657
H14B H14B 3.1664 no . 2_657
H14B H20A 3.4857 no . 2_657
H14B H20B 2.5779 no . 2_657
H20A Cl1 3.3986 no . 1_546
H20A O8 2.8042 no . 2_576
H20A O10 3.1219 no . 2_566
H20A O11 3.1290 no . 2_566
H20A O12 2.5215 no . 1_546
H20A O13 2.7102 no . 2_566
H20A C25 2.9753 no . 1_546
H20A H8 3.0631 no . 1_546
H20A H9 3.2331 no . 2_576
H20A H14B 3.4857 no . 2_657
H20A H25 2.3234 no . 1_546
H20B S5 3.0852 no . 2_667
H20B O10 2.3692 no . 1_646
H20B O12 3.1669 no . 1_546
H20B O12 3.3703 no . 2_666
H20B O13 3.2975 no . 2_666
H20B C14 3.4682 no . 2_657
H20B C25 3.4753 no . 1_546
H20B H14B 2.5779 no . 2_657
H20B H25 3.1359 no . 1_546
H22 S3 2.95(5) no . 1_565
H22 S3 3.55(4) no . 2_676
H22 O6 2.60(4) no . 1_565
H22 O9 2.84(4) no . 2_586
H22 C15 3.16(5) no . 1_565
H22 C17 3.45(4) no . 2_586
H22 H9 3.31(6) no . 2_586
H22 H22 3.31(5) no . 2_586
H25 Cl1 3.55(5) no . .
H25 S5 3.36(4) no . 2_576
H25 O7 3.45(4) no . 1_564
H25 O10 3.55(5) no . .
H25 O12 2.52(5) no . .
H25 O13 2.63(5) no . 2_575
H25 C20 3.07(4) no . 1_564
H25 H20A 2.3234 no . 1_564
H25 H20B 3.1359 no . 1_564

#==============================================================================
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
O9 H9 O8 . . . 2.647(4) 0.83(4) 2.14(6) 119(4) no
O9 H9 O11 . . 1_565 2.758(6) 0.83(4) 2.21(4) 124(5) 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
#==============================================================================
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClO4_298
_database_code_depnum_ccdc_archive 'CCDC 1494926'
_audit_update_record             
;
2016-08-02 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H15 Cl O12 S8'
_chemical_formula_moiety         'C24 H15 Cl O12 S8'
_chemical_formula_weight         787.31
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.2808(4)
_cell_length_b                   9.8586(8)
_cell_length_c                   10.8660(8)
_cell_angle_alpha                66.382(2)
_cell_angle_beta                 85.050(3)
_cell_angle_gamma                78.872(3)
_cell_volume                     701.15(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4045
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      41.90
_cell_measurement_temperature    298
#------------------------------------------------------------------------------
_exptl_crystal_description       plete
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      298
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_reflns_number            3013
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_theta_max         41.810
_diffrn_reflns_theta_min         2.879
_diffrn_reflns_theta_full        41.810
_diffrn_measured_fraction_theta_max 0.619
_diffrn_measured_fraction_theta_full 0.619
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2159
_reflns_number_gt                1916
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1340
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2159
_refine_ls_number_parameters     236
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0950P)²+0.2344P] 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         0.42
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.0 0.0 1.0 0.0574(4) Uani 1 1 d . . .
S1 S 0.62407(13) 0.31250(7) 0.21223(6) 0.0445(3) Uani 1 2 d . . .
S2 S 0.68357(13) 0.38501(8) 0.44013(7) 0.0452(3) Uani 1 2 d . . .
S3 S 0.73387(13) -0.03881(7) 0.39864(6) 0.0439(3) Uani 1 2 d . . .
S4 S 0.78798(13) 0.03665(7) 0.62532(6) 0.0400(3) Uani 1 2 d . . .
O1 O 0.6013(4) 0.6731(2) 0.2875(2) 0.0498(7) Uani 1 2 d . . .
O2 O 0.5415(4) 0.6039(2) 0.06196(19) 0.0504(7) Uani 1 2 d . . .
O3 O 0.8993(4) -0.5951(2) 0.7025(2) 0.0585(8) Uani 1 2 d . . .
O5 O 0.9671(4) -0.5317(2) 0.90669(19) 0.0509(7) Uani 1 2 d . . .
O10 O 1.1346(12) 0.0169(7) 1.0788(7) 0.099(3) Uani 0.5 2 d . . .
O12 O 1.0091(16) 0.1089(8) 0.8754(7) 0.128(4) Uani 0.5 2 d . . .
O14 O 0.8294(18) 0.0361(19) 1.0641(12) 0.193(6) Uani 0.5 2 d . . .
O16 O 1.0443(17) -0.1456(7) 1.0146(10) 0.133(4) Uani 0.5 2 d . . .
C1 C 0.6816(5) 0.2497(3) 0.3787(2) 0.0337(7) Uani 1 2 d . . .
C2 C 0.8245(5) -0.1541(3) 0.6572(2) 0.0331(7) Uani 1 2 d . . .
C3 C 0.5144(7) 0.7824(4) 0.1669(4) 0.0707(13) Uani 1 2 d . . .
C4 C 0.6180(5) 0.5330(3) 0.2904(3) 0.0385(8) Uani 1 2 d . . .
C5 C 0.7928(5) -0.1900(3) 0.5488(3) 0.0351(8) Uani 1 2 d . . .
C6 C 0.8724(5) -0.4495(3) 0.6854(3) 0.0385(8) Uani 1 2 d . . .
C7 C 0.5893(5) 0.4999(3) 0.1862(3) 0.0392(8) Uani 1 2 d . . .
C8 C 0.7268(5) 0.0984(3) 0.4590(3) 0.0362(8) Uani 1 2 d . . .
C9 C 0.5671(8) 0.7486(4) 0.0501(3) 0.0712(13) Uani 1 2 d . . .
C11 C 0.9084(5) -0.4164(3) 0.7969(3) 0.0388(8) Uani 1 2 d . . .
C13 C 0.8178(5) -0.3387(3) 0.5641(3) 0.0409(9) Uani 1 2 d . . .
C15 C 0.8841(5) -0.2663(3) 0.7809(3) 0.0351(8) Uani 1 2 d . . .
H3A H 0.54653 0.87912 0.15117 0.0848 Uiso 1 2 calc R . .
H3B H 0.37967 0.79122 0.17875 0.0848 Uiso 1 2 calc R . .
H9A H 0.49472 0.82428 -0.02552 0.0854 Uiso 1 2 calc R . .
H9B H 0.69794 0.75655 0.0298 0.0854 Uiso 1 2 calc R . .
H17 H 0.807(6) -0.366(4) 0.488(4) 0.060(10) Uiso 1 2 d . . .
H18 H 0.913(5) -0.245(4) 0.852(3) 0.049(9) Uiso 1 2 d . . .
H19 H 1.0 -0.5 1.0 0.16(4) Uiso 1 1 d . . .
H20 H 0.922(5) -0.638(4) 0.782(4) 0.045(9) Uiso 1 2 d . . .



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

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 O10 1.430(9) yes . .
Cl1 O10 1.430(9) yes . 2_757
Cl1 O12 1.356(6) yes . .
Cl1 O12 1.356(6) yes . 2_757
Cl1 O14 1.426(13) yes . .
Cl1 O14 1.426(13) yes . 2_757
Cl1 O16 1.356(8) yes . .
Cl1 O16 1.356(8) yes . 2_757
S1 C1 1.721(3) yes . .
S1 C7 1.723(3) yes . .
S2 C1 1.717(3) yes . .
S2 C4 1.723(2) yes . .
S3 C5 1.730(2) yes . .
S3 C8 1.715(3) yes . .
S4 C2 1.740(3) yes . .
S4 C8 1.728(3) yes . .
O1 C3 1.424(4) yes . .
O1 C4 1.351(4) yes . .
O2 C7 1.352(3) yes . .
O2 C9 1.428(5) yes . .
O3 C6 1.349(4) yes . .
O5 C11 1.308(3) yes . .
O10 O12 1.672(13) yes . 2_757
O10 O16 1.702(12) yes . 2_757
O12 O14 1.610(16) yes . 2_757
O12 O16 1.387(14) yes . 2_757
O14 O16 1.500(18) yes . 2_757
C1 C8 1.383(3) yes . .
C2 C5 1.406(4) yes . .
C2 C15 1.394(3) yes . .
C3 C9 1.440(6) yes . .
C4 C7 1.340(5) yes . .
C5 C13 1.385(4) yes . .
C6 C11 1.430(5) yes . .
C6 C13 1.363(3) yes . .
C11 C15 1.396(4) yes . .
O3 H20 0.81(4) no . .
O5 H19 1.228(2) no . .
C3 H3A 0.970 no . .
C3 H3B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C13 H17 0.98(5) no . .
C15 H18 0.93(4) 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
O10 Cl1 O10 180.0(6) yes . . 2_757
O10 Cl1 O12 106.3(5) yes . . .
O10 Cl1 O12 73.7(5) yes . . 2_757
O10 Cl1 O14 101.3(7) yes . . .
O10 Cl1 O14 78.7(7) yes . . 2_757
O10 Cl1 O16 104.7(6) yes . . .
O10 Cl1 O16 75.3(6) yes . . 2_757
O10 Cl1 O12 73.7(5) yes 2_757 . .
O10 Cl1 O12 106.3(5) yes 2_757 . 2_757
O10 Cl1 O14 78.7(7) yes 2_757 . .
O10 Cl1 O14 101.3(7) yes 2_757 . 2_757
O10 Cl1 O16 75.3(6) yes 2_757 . .
O10 Cl1 O16 104.7(6) yes 2_757 . 2_757
O12 Cl1 O12 180.0(9) yes . . 2_757
O12 Cl1 O14 109.3(6) yes . . .
O12 Cl1 O14 70.7(6) yes . . 2_757
O12 Cl1 O16 118.5(6) yes . . .
O12 Cl1 O16 61.5(6) yes . . 2_757
O12 Cl1 O14 70.7(6) yes 2_757 . .
O12 Cl1 O14 109.3(6) yes 2_757 . 2_757
O12 Cl1 O16 61.5(6) yes 2_757 . .
O12 Cl1 O16 118.5(6) yes 2_757 . 2_757
O14 Cl1 O14 180.0(13) yes . . 2_757
O14 Cl1 O16 114.8(9) yes . . .
O14 Cl1 O16 65.2(9) yes . . 2_757
O14 Cl1 O16 65.2(9) yes 2_757 . .
O14 Cl1 O16 114.8(9) yes 2_757 . 2_757
O16 Cl1 O16 180.0(10) yes . . 2_757
C1 S1 C7 94.33(14) yes . . .
C1 S2 C4 94.37(14) yes . . .
C5 S3 C8 96.41(14) yes . . .
C2 S4 C8 95.80(14) yes . . .
C3 O1 C4 111.0(3) yes . . .
C7 O2 C9 110.4(3) yes . . .
Cl1 O10 O12 51.1(4) yes . . 2_757
Cl1 O10 O16 50.4(4) yes . . 2_757
O12 O10 O16 87.3(6) yes 2_757 . 2_757
Cl1 O12 O10 55.2(4) yes . . 2_757
Cl1 O12 O14 56.7(5) yes . . 2_757
Cl1 O12 O16 59.2(4) yes . . 2_757
O10 O12 O14 84.5(7) yes 2_757 . 2_757
O10 O12 O16 91.8(7) yes 2_757 . 2_757
O14 O12 O16 102.6(8) yes 2_757 . 2_757
Cl1 O14 O12 52.6(5) yes . . 2_757
Cl1 O14 O16 55.1(6) yes . . 2_757
O12 O14 O16 97.0(9) yes 2_757 . 2_757
Cl1 O16 O10 54.3(4) yes . . 2_757
Cl1 O16 O12 59.2(5) yes . . 2_757
Cl1 O16 O14 59.7(7) yes . . 2_757
O10 O16 O12 91.8(7) yes 2_757 . 2_757
O10 O16 O14 87.0(6) yes 2_757 . 2_757
O12 O16 O14 103.6(10) yes 2_757 . 2_757
S1 C1 S2 116.54(13) yes . . .
S1 C1 C8 122.1(3) yes . . .
S2 C1 C8 121.3(2) yes . . .
S4 C2 C5 115.85(16) yes . . .
S4 C2 C15 123.1(3) yes . . .
C5 C2 C15 121.0(3) yes . . .
O1 C3 C9 114.0(3) yes . . .
S2 C4 O1 117.2(2) yes . . .
S2 C4 C7 117.4(2) yes . . .
O1 C4 C7 125.4(2) yes . . .
S3 C5 C2 115.8(2) yes . . .
S3 C5 C13 123.9(2) yes . . .
C2 C5 C13 120.2(2) yes . . .
O3 C6 C11 117.8(2) yes . . .
O3 C6 C13 120.3(3) yes . . .
C11 C6 C13 121.9(3) yes . . .
S1 C7 O2 118.5(2) yes . . .
S1 C7 C4 117.30(17) yes . . .
O2 C7 C4 124.1(3) yes . . .
S3 C8 S4 115.97(13) yes . . .
S3 C8 C1 122.2(2) yes . . .
S4 C8 C1 121.7(3) yes . . .
O2 C9 C3 115.3(3) yes . . .
O5 C11 C6 116.4(3) yes . . .
O5 C11 C15 124.8(3) yes . . .
C6 C11 C15 118.8(2) yes . . .
C5 C13 C6 119.2(3) yes . . .
C2 C15 C11 118.9(3) yes . . .
C6 O3 H20 102(3) no . . .
C11 O5 H19 115.0(2) no . . .
O1 C3 H3A 108.746 no . . .
O1 C3 H3B 108.743 no . . .
C9 C3 H3A 108.745 no . . .
C9 C3 H3B 108.747 no . . .
H3A C3 H3B 107.642 no . . .
O2 C9 H9A 108.438 no . . .
O2 C9 H9B 108.442 no . . .
C3 C9 H9A 108.447 no . . .
C3 C9 H9B 108.442 no . . .
H9A C9 H9B 107.480 no . . .
C5 C13 H17 121.4(19) no . . .
C6 C13 H17 119.2(19) no . . .
C2 C15 H18 122.4(18) no . . .
C11 C15 H18 118.7(18) no . . .
O5 H19 O5 180.0(2) no . . 2_747

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
O10 Cl1 O12 O10 -180.0(3) no . . . 2_757
O10 Cl1 O12 O14 71.4(4) no . . . 2_757
O10 Cl1 O12 O16 -62.6(5) no . . . 2_757
O12 Cl1 O10 O12 -180.0(4) no . . . 2_757
O12 Cl1 O10 O16 53.8(4) no . . . 2_757
O10 Cl1 O12 O10 0.0(3) no . . 2_757 .
O10 Cl1 O12 O14 108.6(4) no . . 2_757 .
O10 Cl1 O12 O16 -117.4(5) no . . 2_757 .
O12 Cl1 O10 O12 0.0(4) no 2_757 . . 2_757
O12 Cl1 O10 O16 -126.2(4) no 2_757 . . 2_757
O10 Cl1 O14 O12 -68.1(4) no . . . 2_757
O10 Cl1 O14 O16 67.8(4) no . . . 2_757
O14 Cl1 O10 O12 65.8(6) no . . . 2_757
O14 Cl1 O10 O16 -60.3(6) no . . . 2_757
O10 Cl1 O14 O12 -111.9(4) no . . 2_757 .
O10 Cl1 O14 O16 112.2(4) no . . 2_757 .
O14 Cl1 O10 O12 -114.2(6) no 2_757 . . 2_757
O14 Cl1 O10 O16 119.7(6) no 2_757 . . 2_757
O10 Cl1 O16 O10 180.0(3) no . . . 2_757
O10 Cl1 O16 O12 61.8(5) no . . . 2_757
O10 Cl1 O16 O14 -69.9(4) no . . . 2_757
O16 Cl1 O10 O12 -53.8(5) no . . . 2_757
O16 Cl1 O10 O16 -180.0(5) no . . . 2_757
O10 Cl1 O16 O10 0.0(3) no . . 2_757 .
O10 Cl1 O16 O12 118.2(5) no . . 2_757 .
O10 Cl1 O16 O14 -110.1(4) no . . 2_757 .
O16 Cl1 O10 O12 126.2(5) no 2_757 . . 2_757
O16 Cl1 O10 O16 0.0(5) no 2_757 . . 2_757
O10 Cl1 O12 O10 0.0(3) no 2_757 . . 2_757
O10 Cl1 O12 O14 -108.6(4) no 2_757 . . 2_757
O10 Cl1 O12 O16 117.4(5) no 2_757 . . 2_757
O12 Cl1 O10 O12 -0.0(4) no . . 2_757 .
O12 Cl1 O10 O16 126.2(4) no . . 2_757 .
O10 Cl1 O12 O10 -180.0(3) no 2_757 . 2_757 .
O10 Cl1 O12 O14 -71.4(4) no 2_757 . 2_757 .
O10 Cl1 O12 O16 62.6(5) no 2_757 . 2_757 .
O12 Cl1 O10 O12 -180.0(4) no 2_757 . 2_757 .
O12 Cl1 O10 O16 -53.8(4) no 2_757 . 2_757 .
O10 Cl1 O14 O12 111.9(4) no 2_757 . . 2_757
O10 Cl1 O14 O16 -112.2(4) no 2_757 . . 2_757
O14 Cl1 O10 O12 114.2(6) no . . 2_757 .
O14 Cl1 O10 O16 -119.7(6) no . . 2_757 .
O10 Cl1 O14 O12 68.1(4) no 2_757 . 2_757 .
O10 Cl1 O14 O16 -67.8(4) no 2_757 . 2_757 .
O14 Cl1 O10 O12 -65.8(6) no 2_757 . 2_757 .
O14 Cl1 O10 O16 60.3(6) no 2_757 . 2_757 .
O10 Cl1 O16 O10 -0.0(3) no 2_757 . . 2_757
O10 Cl1 O16 O12 -118.2(5) no 2_757 . . 2_757
O10 Cl1 O16 O14 110.1(4) no 2_757 . . 2_757
O16 Cl1 O10 O12 -126.2(5) no . . 2_757 .
O16 Cl1 O10 O16 -0.0(5) no . . 2_757 .
O10 Cl1 O16 O10 -180.0(3) no 2_757 . 2_757 .
O10 Cl1 O16 O12 -61.8(5) no 2_757 . 2_757 .
O10 Cl1 O16 O14 69.9(4) no 2_757 . 2_757 .
O16 Cl1 O10 O12 53.8(5) no 2_757 . 2_757 .
O16 Cl1 O10 O16 180.0(5) no 2_757 . 2_757 .
O12 Cl1 O14 O12 180.0(5) no . . . 2_757
O12 Cl1 O14 O16 -44.1(7) no . . . 2_757
O14 Cl1 O12 O10 -71.4(8) no . . . 2_757
O14 Cl1 O12 O14 180.0(8) no . . . 2_757
O14 Cl1 O12 O16 45.9(9) no . . . 2_757
O12 Cl1 O14 O12 -0.0(5) no . . 2_757 .
O12 Cl1 O14 O16 -135.9(7) no . . 2_757 .
O14 Cl1 O12 O10 108.6(8) no 2_757 . . 2_757
O14 Cl1 O12 O14 -0.0(8) no 2_757 . . 2_757
O14 Cl1 O12 O16 -134.1(9) no 2_757 . . 2_757
O12 Cl1 O16 O10 -61.8(7) no . . . 2_757
O12 Cl1 O16 O12 -180.0(6) no . . . 2_757
O12 Cl1 O16 O14 48.3(7) no . . . 2_757
O16 Cl1 O12 O10 62.6(7) no . . . 2_757
O16 Cl1 O12 O14 -45.9(7) no . . . 2_757
O16 Cl1 O12 O16 -180.0(6) no . . . 2_757
O12 Cl1 O16 O10 -118.2(7) no . . 2_757 .
O12 Cl1 O16 O12 0.0(6) no . . 2_757 .
O12 Cl1 O16 O14 131.7(7) no . . 2_757 .
O16 Cl1 O12 O10 -117.4(7) no 2_757 . . 2_757
O16 Cl1 O12 O14 134.1(7) no 2_757 . . 2_757
O16 Cl1 O12 O16 0.0(6) no 2_757 . . 2_757
O12 Cl1 O14 O12 0.0(5) no 2_757 . . 2_757
O12 Cl1 O14 O16 135.9(7) no 2_757 . . 2_757
O14 Cl1 O12 O10 -108.6(8) no . . 2_757 .
O14 Cl1 O12 O14 0.0(8) no . . 2_757 .
O14 Cl1 O12 O16 134.1(9) no . . 2_757 .
O12 Cl1 O14 O12 180.0(5) no 2_757 . 2_757 .
O12 Cl1 O14 O16 44.1(7) no 2_757 . 2_757 .
O14 Cl1 O12 O10 71.4(8) no 2_757 . 2_757 .
O14 Cl1 O12 O14 -180.0(8) no 2_757 . 2_757 .
O14 Cl1 O12 O16 -45.9(9) no 2_757 . 2_757 .
O12 Cl1 O16 O10 118.2(7) no 2_757 . . 2_757
O12 Cl1 O16 O12 0.0(6) no 2_757 . . 2_757
O12 Cl1 O16 O14 -131.7(7) no 2_757 . . 2_757
O16 Cl1 O12 O10 117.4(7) no . . 2_757 .
O16 Cl1 O12 O14 -134.1(7) no . . 2_757 .
O16 Cl1 O12 O16 0.0(6) no . . 2_757 .
O12 Cl1 O16 O10 61.8(7) no 2_757 . 2_757 .
O12 Cl1 O16 O12 -180.0(6) no 2_757 . 2_757 .
O12 Cl1 O16 O14 -48.3(7) no 2_757 . 2_757 .
O16 Cl1 O12 O10 -62.6(7) no 2_757 . 2_757 .
O16 Cl1 O12 O14 45.9(7) no 2_757 . 2_757 .
O16 Cl1 O12 O16 180.0(6) no 2_757 . 2_757 .
O14 Cl1 O16 O10 69.9(7) no . . . 2_757
O14 Cl1 O16 O12 -48.3(8) no . . . 2_757
O14 Cl1 O16 O14 -180.0(6) no . . . 2_757
O16 Cl1 O14 O12 44.1(7) no . . . 2_757
O16 Cl1 O14 O16 180.0(5) no . . . 2_757
O14 Cl1 O16 O10 110.1(7) no . . 2_757 .
O14 Cl1 O16 O12 -131.7(8) no . . 2_757 .
O14 Cl1 O16 O14 -0.0(6) no . . 2_757 .
O16 Cl1 O14 O12 -135.9(7) no 2_757 . . 2_757
O16 Cl1 O14 O16 -0.0(5) no 2_757 . . 2_757
O14 Cl1 O16 O10 -110.1(7) no 2_757 . . 2_757
O14 Cl1 O16 O12 131.7(8) no 2_757 . . 2_757
O14 Cl1 O16 O14 0.0(6) no 2_757 . . 2_757
O16 Cl1 O14 O12 135.9(7) no . . 2_757 .
O16 Cl1 O14 O16 0.0(5) no . . 2_757 .
O14 Cl1 O16 O10 -69.9(7) no 2_757 . 2_757 .
O14 Cl1 O16 O12 48.3(8) no 2_757 . 2_757 .
O14 Cl1 O16 O14 180.0(6) no 2_757 . 2_757 .
O16 Cl1 O14 O12 -44.1(7) no 2_757 . 2_757 .
O16 Cl1 O14 O16 -180.0(5) no 2_757 . 2_757 .
C1 S1 C7 O2 178.8(2) no . . . .
C1 S1 C7 C4 1.1(3) no . . . .
C7 S1 C1 S2 -1.0(2) no . . . .
C7 S1 C1 C8 179.9(2) no . . . .
C1 S2 C4 O1 -179.3(2) no . . . .
C1 S2 C4 C7 0.1(3) no . . . .
C4 S2 C1 S1 0.6(2) no . . . .
C4 S2 C1 C8 179.7(2) no . . . .
C5 S3 C8 S4 3.2(2) no . . . .
C5 S3 C8 C1 -179.1(2) no . . . .
C8 S3 C5 C2 -3.7(2) no . . . .
C8 S3 C5 C13 179.4(3) no . . . .
C2 S4 C8 S3 -1.8(2) no . . . .
C2 S4 C8 C1 -179.6(2) no . . . .
C8 S4 C2 C5 -0.7(2) no . . . .
C8 S4 C2 C15 178.3(2) no . . . .
C3 O1 C4 S2 -169.4(3) no . . . .
C3 O1 C4 C7 11.2(5) no . . . .
C4 O1 C3 C9 -36.9(5) no . . . .
C7 O2 C9 C3 -39.3(5) no . . . .
C9 O2 C7 S1 -164.6(3) no . . . .
C9 O2 C7 C4 12.9(5) no . . . .
Cl1 O10 O12 Cl1 0.0 no . . 2_757 .
Cl1 O10 O12 O14 -52.8(3) no . . 2_757 .
Cl1 O10 O12 O16 49.8(3) no . . 2_757 .
Cl1 O10 O16 Cl1 0.0 no . . 2_757 .
Cl1 O10 O16 O12 -49.3(4) no . . 2_757 .
Cl1 O10 O16 O14 54.2(4) no . . 2_757 .
O12 O10 O16 Cl1 -39.0(4) no 2_757 . 2_757 .
O12 O10 O16 O12 -88.3(6) no 2_757 . 2_757 .
O12 O10 O16 O14 15.2(5) no 2_757 . 2_757 .
O16 O10 O12 Cl1 38.5(5) no 2_757 . 2_757 .
O16 O10 O12 O14 -14.2(5) no 2_757 . 2_757 .
O16 O10 O12 O16 88.3(6) no 2_757 . 2_757 .
Cl1 O12 O14 Cl1 0.0 no . . 2_757 .
Cl1 O12 O14 O16 35.1(5) no . . 2_757 .
Cl1 O12 O16 Cl1 0.0 no . . 2_757 .
Cl1 O12 O16 O10 45.8(3) no . . 2_757 .
Cl1 O12 O16 O14 -41.5(4) no . . 2_757 .
O10 O12 O14 Cl1 -51.4(5) no 2_757 . 2_757 .
O10 O12 O14 O16 -16.3(8) no 2_757 . 2_757 .
O10 O12 O16 Cl1 46.8(4) no 2_757 . 2_757 .
O10 O12 O16 O10 92.6(5) no 2_757 . 2_757 .
O10 O12 O16 O14 5.3(7) no 2_757 . 2_757 .
O14 O12 O16 Cl1 -38.0(8) no 2_757 . 2_757 .
O14 O12 O16 O10 7.8(9) no 2_757 . 2_757 .
O14 O12 O16 O14 -79.5(10) no 2_757 . 2_757 .
O16 O12 O14 Cl1 39.2(8) no 2_757 . 2_757 .
O16 O12 O14 O16 74.3(11) no 2_757 . 2_757 .
Cl1 O14 O16 Cl1 -0.0 no . . 2_757 .
Cl1 O14 O16 O10 -49.8(4) no . . 2_757 .
Cl1 O14 O16 O12 41.3(5) no . . 2_757 .
O12 O14 O16 Cl1 33.8(7) no 2_757 . 2_757 .
O12 O14 O16 O10 -16.0(8) no 2_757 . 2_757 .
O12 O14 O16 O12 75.1(9) no 2_757 . 2_757 .
S1 C1 C8 S3 1.4(4) no . . . .
S1 C1 C8 S4 178.97(18) no . . . .
S2 C1 C8 S3 -177.69(19) no . . . .
S2 C1 C8 S4 -0.1(4) no . . . .
S4 C2 C5 S3 3.1(4) no . . . .
S4 C2 C5 C13 -179.9(2) no . . . .
S4 C2 C15 C11 179.6(2) no . . . .
C5 C2 C15 C11 -1.4(5) no . . . .
C15 C2 C5 S3 -176.0(3) no . . . .
C15 C2 C5 C13 1.0(5) no . . . .
O1 C3 C9 O2 53.9(6) no . . . .
S2 C4 C7 S1 -0.9(4) no . . . .
S2 C4 C7 O2 -178.4(2) no . . . .
O1 C4 C7 S1 178.5(3) no . . . .
O1 C4 C7 O2 1.0(6) no . . . .
S3 C5 C13 C6 177.1(2) no . . . .
C2 C5 C13 C6 0.3(5) no . . . .
O3 C6 C11 O5 0.8(5) no . . . .
O3 C6 C11 C15 179.1(3) no . . . .
O3 C6 C13 C5 -179.4(3) no . . . .
C11 C6 C13 C5 -1.3(5) no . . . .
C13 C6 C11 O5 -177.4(3) no . . . .
C13 C6 C11 C15 0.9(5) no . . . .
O5 C11 C15 C2 178.6(3) no . . . .
C6 C11 C15 C2 0.5(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 S3 3.2135(8) no . .
S2 S4 3.1844(9) no . .
O1 O2 2.881(4) no . .
O3 O5 2.641(4) no . .
O5 C11 3.235(4) no . 2_747
O5 C13 3.590(3) no . .
O5 C15 3.324(3) no . 2_747
C2 C6 2.758(4) no . .
C3 C7 2.658(5) no . .
C4 C9 2.625(4) no . .
C5 C11 2.794(3) no . .
C13 C15 2.823(5) no . .
S1 O2 3.046(2) no . 2_665
S1 C9 3.579(5) no . 2_665
S1 C15 3.525(4) no . 2_756
S2 O1 3.380(2) no . 2_666
S2 O3 3.460(3) no . 1_565
S2 C6 3.472(4) no . 2_756
S2 C13 3.569(4) no . 2_756
S3 S4 3.4721(14) no . 2_756
S3 O14 3.443(12) no . 1_554
S4 S3 3.4721(14) no . 2_756
S4 O10 3.126(8) no . 2_757
O1 S2 3.380(2) no . 2_666
O1 O3 3.570(4) no . 2_756
O1 C13 3.463(4) no . 1_565
O2 S1 3.046(2) no . 2_665
O2 O2 3.034(4) no . 2_665
O2 O5 3.529(4) no . 2_756
O2 C7 3.501(4) no . 2_665
O3 S2 3.460(3) no . 1_545
O3 O1 3.570(4) no . 2_756
O3 O12 2.765(7) no . 1_545
O3 O16 3.109(8) no . 2_747
O5 O2 3.529(4) no . 2_756
O5 O16 2.961(8) no . 2_747
O5 C4 3.550(4) no . 2_756
O5 C7 3.336(4) no . 2_756
O10 S4 3.126(8) no . 2_757
O10 C3 3.181(8) no . 1_646
O10 C9 3.292(9) no . 2_766
O10 C15 3.351(9) no . 2_757
O12 O3 2.765(7) no . 1_565
O14 S3 3.443(12) no . 1_556
O14 C3 3.507(17) no . 1_546
O14 C3 3.395(13) no . 2_666
O14 C9 3.244(13) no . 2_666
O16 O3 3.109(8) no . 2_747
O16 O5 2.961(8) no . 2_747
O16 C15 3.563(12) no . .
C1 C2 3.566(5) no . 2_756
C1 C5 3.584(5) no . 2_656
C1 C15 3.472(5) no . 2_756
C2 C1 3.566(5) no . 2_756
C2 C8 3.463(5) no . 2_756
C3 O10 3.181(8) no . 1_464
C3 O14 3.507(17) no . 1_564
C3 O14 3.395(13) no . 2_666
C4 O5 3.550(4) no . 2_756
C4 C11 3.591(5) no . 2_756
C5 C1 3.584(5) no . 2_656
C6 S2 3.472(4) no . 2_756
C6 C7 3.574(5) no . 2_656
C7 O2 3.501(4) no . 2_665
C7 O5 3.336(4) no . 2_756
C7 C6 3.574(5) no . 2_656
C7 C11 3.595(5) no . 2_756
C8 C2 3.463(5) no . 2_756
C9 S1 3.579(5) no . 2_665
C9 O10 3.292(9) no . 2_766
C9 O14 3.244(13) no . 2_666
C9 C15 3.599(5) no . 1_564
C11 C4 3.591(5) no . 2_756
C11 C7 3.595(5) no . 2_756
C13 S2 3.569(4) no . 2_756
C13 O1 3.463(4) no . 1_545
C15 S1 3.525(4) no . 2_756
C15 O10 3.351(9) no . 2_757
C15 O16 3.563(12) no . .
C15 C1 3.472(5) no . 2_756
C15 C9 3.599(5) no . 1_546
S3 H17 2.92(4) no . .
S4 H18 2.92(3) no . .
O1 H9A 3.2159 no . .
O1 H9B 2.6558 no . .
O2 H3A 3.2332 no . .
O2 H3B 2.6811 no . .
O3 H17 2.54(3) no . .
O5 H18 2.60(4) no . .
O5 H18 2.74(3) no . 2_747
O5 H20 2.10(5) no . .
C2 H17 3.31(5) no . .
C4 H3A 3.0849 no . .
C4 H3B 2.6732 no . .
C4 H9A 3.5318 no . .
C4 H9B 2.9025 no . .
C5 H18 3.29(4) no . .
C6 H18 3.27(4) no . .
C6 H19 3.435(3) no . .
C7 H3A 3.5567 no . .
C7 H3B 2.9542 no . .
C7 H9A 3.0857 no . .
C7 H9B 2.6479 no . .
C11 H17 3.32(4) no . .
C11 H20 2.24(4) no . .
C13 H20 2.95(3) no . .
C15 H19 2.625(2) no . .
H3A H9A 2.2707 no . .
H3A H9B 2.2196 no . .
H3B H9A 2.2225 no . .
H3B H9B 2.7561 no . .
H17 H20 3.29(4) no . .
H18 H19 2.37(3) no . .
H19 H20 3.30(5) no . .
H19 H20 3.30(5) no . 2_747
Cl1 H3B 3.3433 no . 1_646
Cl1 H3B 3.3433 no . 2_666
Cl1 H9B 3.4632 no . 1_546
Cl1 H9B 3.4632 no . 2_766
Cl1 H18 3.56(4) no . .
Cl1 H18 3.56(4) no . 2_757
Cl1 H20 3.37(3) no . 1_565
Cl1 H20 3.37(3) no . 2_747
S1 H9A 3.1028 no . 2_665
S1 H18 3.37(3) no . 2_756
S2 H17 3.01(5) no . 1_565
S3 H3A 3.5423 no . 1_545
S4 H3A 3.5120 no . 2_666
S4 H3B 3.2479 no . 2_666
O1 H17 2.61(4) no . 1_565
O1 H20 3.47(4) no . 2_756
O2 H18 3.54(3) no . 1_564
O2 H19 3.390(3) no . 1_564
O3 H3B 2.9310 no . 2_656
O3 H17 2.92(4) no . 2_746
O5 H9B 2.8837 no . 2_756
O10 H3A 3.0717 no . 1_646
O10 H3A 3.2479 no . 2_766
O10 H3B 2.4857 no . 1_646
O10 H9A 3.3249 no . 1_646
O10 H9A 3.2716 no . 2_766
O10 H9B 2.5607 no . 2_766
O10 H18 2.60(4) no . 2_757
O10 H20 3.52(4) no . 2_747
O12 H3A 3.2443 no . 2_766
O12 H3B 2.8413 no . 2_666
O12 H9B 3.1527 no . 2_766
O12 H20 2.27(3) no . 1_565
O14 H3A 2.6933 no . 1_546
O14 H3A 3.5096 no . 2_666
O14 H3B 2.8760 no . 2_666
O14 H9A 2.4686 no . 2_666
O14 H9B 3.2487 no . 1_546
O14 H18 3.45(5) no . 2_757
O14 H20 3.58(3) no . 1_565
O16 H3B 2.9675 no . 1_646
O16 H9A 3.2424 no . 1_646
O16 H9B 2.8384 no . 1_546
O16 H18 2.65(4) no . .
O16 H20 2.37(3) no . 2_747
C3 H9A 3.5415 no . 2_675
C4 H17 3.20(5) no . 1_565
C6 H17 3.56(4) no . 2_746
C7 H19 3.463(3) no . 1_564
C9 H3A 3.4123 no . 2_675
C9 H18 3.16(3) no . 1_564
C15 H9A 3.5722 no . 1_546
C15 H9B 2.9904 no . 1_546
H3A S3 3.5423 no . 1_565
H3A S4 3.5120 no . 2_666
H3A O10 3.0717 no . 1_464
H3A O10 3.2479 no . 2_766
H3A O12 3.2443 no . 2_766
H3A O14 2.6933 no . 1_564
H3A O14 3.5096 no . 2_666
H3A C9 3.4123 no . 2_675
H3A H3A 3.2279 no . 2_675
H3A H9A 2.6528 no . 2_675
H3A H9B 3.5232 no . 2_675
H3B Cl1 3.3433 no . 1_464
H3B S4 3.2479 no . 2_666
H3B O3 2.9310 no . 2_656
H3B O10 2.4857 no . 1_464
H3B O12 2.8413 no . 2_666
H3B O14 2.8760 no . 2_666
H3B O16 2.9675 no . 1_464
H3B H20 2.8092 no . 2_656
H9A S1 3.1028 no . 2_665
H9A O10 3.3249 no . 1_464
H9A O10 3.2716 no . 2_766
H9A O14 2.4686 no . 2_666
H9A O16 3.2424 no . 1_464
H9A C3 3.5415 no . 2_675
H9A C15 3.5722 no . 1_564
H9A H3A 2.6528 no . 2_675
H9A H18 3.2774 no . 1_564
H9B Cl1 3.4632 no . 1_564
H9B O5 2.8837 no . 2_756
H9B O10 2.5607 no . 2_766
H9B O12 3.1527 no . 2_766
H9B O14 3.2487 no . 1_564
H9B O16 2.8384 no . 1_564
H9B C15 2.9904 no . 1_564
H9B H3A 3.5232 no . 2_675
H9B H18 2.3828 no . 1_564
H9B H19 3.1185 no . 1_564
H9B H20 3.3227 no . 2_756
H17 S2 3.01(5) no . 1_545
H17 O1 2.61(4) no . 1_545
H17 O3 2.92(4) no . 2_746
H17 C4 3.20(5) no . 1_545
H17 C6 3.56(4) no . 2_746
H17 H17 3.41(5) no . 2_746
H17 H20 3.38(6) no . 2_746
H18 Cl1 3.56(4) no . .
H18 S1 3.37(3) no . 2_756
H18 O2 3.54(3) no . 1_546
H18 O10 2.60(4) no . 2_757
H18 O14 3.45(5) no . 2_757
H18 O16 2.65(4) no . .
H18 C9 3.16(3) no . 1_546
H18 H9A 3.2774 no . 1_546
H18 H9B 2.3828 no . 1_546
H19 O2 3.390(3) no . 1_546
H19 O2 3.390(3) no . 2_756
H19 C7 3.463(3) no . 1_546
H19 C7 3.463(3) no . 2_756
H19 H9B 3.1185 no . 1_546
H19 H9B 3.1185 no . 2_756
H20 Cl1 3.37(3) no . 1_545
H20 O1 3.47(4) no . 2_756
H20 O10 3.52(4) no . 2_747
H20 O12 2.27(3) no . 1_545
H20 O14 3.58(3) no . 1_545
H20 O16 2.37(3) no . 2_747
H20 H3B 2.8092 no . 2_656
H20 H9B 3.3227 no . 2_756
H20 H17 3.38(6) no . 2_746

#==============================================================================
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
O3 H20 O5 . . . 2.641(4) 0.81(4) 2.10(5) 125(4) no
O3 H20 O12 . . 1_545 2.765(7) 0.81(4) 2.27(3) 120(4) 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
#==============================================================================
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BF4_240
_database_code_depnum_ccdc_archive 'CCDC 1494927'
_audit_update_record             
;
2016-08-02 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

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

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

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.2244(2)
_cell_length_b                   9.7489(3)
_cell_length_c                   10.8919(7)
_cell_angle_alpha                66.7372(10)
_cell_angle_beta                 85.5145(13)
_cell_angle_gamma                79.0594(12)
_cell_volume                     691.94(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3376
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      37.12
_cell_measurement_temperature    240
#------------------------------------------------------------------------------
_exptl_crystal_description       plete
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      240
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_reflns_number            2533
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_theta_max         37.030
_diffrn_reflns_theta_min         2.864
_diffrn_reflns_theta_full        37.030
_diffrn_measured_fraction_theta_max 0.681
_diffrn_measured_fraction_theta_full 0.681
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1726
_reflns_number_gt                1460
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1082
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         1726
_refine_ls_number_parameters     236
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0792P)²+0.2759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.26229(13) 1.04066(8) 0.60175(7) 0.0377(3) Uani 1 2 d . . .
S2 S 0.32222(13) 0.61041(8) 0.56109(7) 0.0389(3) Uani 1 2 d . . .
S3 S 0.37338(13) 0.68729(8) 0.78895(7) 0.0384(3) Uani 1 2 d . . .
S4 S 0.21510(13) 0.96118(7) 0.37497(6) 0.0346(3) Uani 1 2 d . . .
F9 F -0.1744(12) 1.0414(12) 0.0664(8) 0.156(4) Uani 0.5 2 d . . .
F17 F 0.0281(14) 0.8602(6) 0.0275(10) 0.138(3) Uani 0.5 2 d . . .
F18 F 0.1245(9) 1.0199(5) 0.0824(5) 0.0865(19) Uani 0.5 2 d . . .
F20 F 0.0032(13) 1.1062(8) -0.1144(6) 0.121(3) Uani 0.5 2 d . . .
O3 O 0.0340(4) 1.5339(2) 0.09254(19) 0.0443(7) Uani 1 2 d . . .
O4 O 0.0954(4) 1.6003(2) 0.2968(2) 0.0510(8) Uani 1 2 d . . .
O13 O 0.4061(4) 0.3201(2) 0.7146(2) 0.0434(7) Uani 1 2 d . . .
O14 O 0.4570(4) 0.3938(2) 0.9403(2) 0.0439(7) Uani 1 2 d . . .
C1 C 0.3865(5) 0.4625(3) 0.7111(3) 0.0350(9) Uani 1 2 d . . .
C2 C 0.1765(5) 1.1541(3) 0.3426(3) 0.0291(8) Uani 1 2 d . . .
C3 C 0.2044(5) 1.1914(3) 0.4508(3) 0.0302(8) Uani 1 2 d . . .
C4 C 0.2721(5) 0.9009(3) 0.5416(3) 0.0312(8) Uani 1 2 d . . .
C5 C 0.4126(5) 0.4967(3) 0.8156(3) 0.0344(8) Uani 1 2 d . . .
C6 C 0.4850(8) 0.2107(4) 0.8377(3) 0.0731(15) Uani 1 2 d . . .
C7 C 0.1237(5) 1.4529(3) 0.3138(3) 0.0339(9) Uani 1 2 d . . .
C8 C 0.3188(5) 0.7490(3) 0.6223(3) 0.0301(8) Uani 1 2 d . . .
C10 C 0.4355(9) 0.2474(4) 0.9508(4) 0.0870(18) Uani 1 2 d . . .
C12 C 0.0910(5) 1.4174(3) 0.2029(3) 0.0336(8) Uani 1 2 d . . .
C15 C 0.1191(5) 1.2668(3) 0.2187(3) 0.0301(8) Uani 1 2 d . . .
C16 C 0.1773(5) 1.3424(3) 0.4360(3) 0.0337(9) Uani 1 2 d . . .
B19 B 0.0 1.0 0.0 0.061(2) Uani 1 1 d . . .
H6A H 0.4461 0.11513 0.85375 0.0877 Uiso 1 2 calc R . .
H6B H 0.62124 0.19567 0.82884 0.0877 Uiso 1 2 calc R . .
H10A H 0.51096 0.17256 1.02551 0.1045 Uiso 1 2 calc R . .
H10B H 0.30478 0.23709 0.97255 0.1045 Uiso 1 2 calc R . .
H11 H 0.0 1.5 0.0 0.065(16) Uiso 1 1 d . . .
H21 H 0.068(5) 1.650(4) 0.217(4) 0.047(10) Uiso 1 2 d . . .
H22 H 0.189(5) 1.370(3) 0.505(3) 0.033(8) Uiso 1 2 d . . .
H23 H 0.098(5) 1.242(3) 0.152(3) 0.037(9) Uiso 1 2 d . . .



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

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C3 1.733(2) yes . .
S1 C4 1.718(4) yes . .
S2 C1 1.723(2) yes . .
S2 C8 1.723(4) yes . .
S3 C5 1.734(3) yes . .
S3 C8 1.724(3) yes . .
S4 C2 1.742(3) yes . .
S4 C4 1.729(3) yes . .
F9 F17 1.589(13) yes . 2_575
F9 F20 1.645(11) yes . 2_575
F9 B19 1.473(9) yes . .
F17 F18 1.620(10) yes . 2_575
F17 F20 1.112(13) yes . 2_575
F17 B19 1.253(6) yes . .
F18 F20 1.590(11) yes . 2_575
F18 B19 1.408(7) yes . .
F20 B19 1.269(5) yes . .
O3 C12 1.314(3) yes . .
O4 C7 1.351(4) yes . .
O13 C1 1.355(4) yes . .
O13 C6 1.421(4) yes . .
O14 C5 1.351(3) yes . .
O14 C10 1.424(5) yes . .
C1 C5 1.340(5) yes . .
C2 C3 1.402(5) yes . .
C2 C15 1.393(3) yes . .
C3 C16 1.392(4) yes . .
C4 C8 1.381(3) yes . .
C6 C10 1.415(6) yes . .
C7 C12 1.428(5) yes . .
C7 C16 1.368(4) yes . .
C12 C15 1.386(5) yes . .
O3 H11 1.232(2) no . .
O4 H21 0.83(3) no . .
C6 H6A 0.970 no . .
C6 H6B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C15 H23 0.88(4) no . .
C16 H22 0.91(4) 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
C3 S1 C4 95.96(14) yes . . .
C1 S2 C8 94.45(15) yes . . .
C5 S3 C8 94.47(15) yes . . .
C2 S4 C4 95.77(15) yes . . .
F17 F9 F20 88.8(6) yes 2_575 . 2_575
F17 F9 B19 48.1(4) yes 2_575 . .
F20 F9 B19 47.6(4) yes 2_575 . .
F9 F17 F18 83.8(5) yes 2_575 . 2_575
F9 F17 F20 108.0(9) yes 2_575 . 2_575
F9 F17 B19 61.1(5) yes 2_575 . .
F18 F17 F20 102.7(7) yes 2_575 . 2_575
F18 F17 B19 57.0(4) yes 2_575 . .
F20 F17 B19 64.6(6) yes 2_575 . .
F17 F18 F20 89.7(5) yes 2_575 . 2_575
F17 F18 B19 48.2(4) yes 2_575 . .
F20 F18 B19 49.6(3) yes 2_575 . .
F9 F20 F17 106.1(7) yes 2_575 . 2_575
F9 F20 F18 83.0(6) yes 2_575 . 2_575
F9 F20 B19 59.1(4) yes 2_575 . .
F17 F20 F18 101.6(7) yes 2_575 . 2_575
F17 F20 B19 63.1(4) yes 2_575 . .
F18 F20 B19 57.7(4) yes 2_575 . .
C1 O13 C6 111.3(3) yes . . .
C5 O14 C10 109.9(3) yes . . .
S2 C1 O13 117.3(2) yes . . .
S2 C1 C5 117.8(2) yes . . .
O13 C1 C5 124.9(2) yes . . .
S4 C2 C3 115.69(17) yes . . .
S4 C2 C15 123.4(3) yes . . .
C3 C2 C15 120.9(3) yes . . .
S1 C3 C2 116.3(2) yes . . .
S1 C3 C16 123.1(3) yes . . .
C2 C3 C16 120.5(2) yes . . .
S1 C4 S4 116.16(14) yes . . .
S1 C4 C8 121.9(2) yes . . .
S4 C4 C8 121.9(3) yes . . .
S3 C5 O14 118.2(3) yes . . .
S3 C5 C1 116.89(19) yes . . .
O14 C5 C1 124.8(3) yes . . .
O13 C6 C10 115.5(3) yes . . .
O4 C7 C12 118.2(2) yes . . .
O4 C7 C16 119.8(3) yes . . .
C12 C7 C16 121.9(3) yes . . .
S2 C8 S3 116.35(14) yes . . .
S2 C8 C4 121.3(2) yes . . .
S3 C8 C4 122.4(3) yes . . .
O14 C10 C6 117.3(3) yes . . .
O3 C12 C7 115.8(3) yes . . .
O3 C12 C15 125.2(3) yes . . .
C7 C12 C15 119.0(2) yes . . .
C2 C15 C12 119.2(3) yes . . .
C3 C16 C7 118.6(3) yes . . .
F9 B19 F9 180.0(8) yes . . 2_575
F9 B19 F17 109.2(6) yes . . .
F9 B19 F17 70.8(6) yes . . 2_575
F9 B19 F18 96.2(5) yes . . .
F9 B19 F18 83.8(5) yes . . 2_575
F9 B19 F20 106.7(5) yes . . .
F9 B19 F20 73.3(5) yes . . 2_575
F9 B19 F17 70.8(6) yes 2_575 . .
F9 B19 F17 109.2(6) yes 2_575 . 2_575
F9 B19 F18 83.8(5) yes 2_575 . .
F9 B19 F18 96.2(5) yes 2_575 . 2_575
F9 B19 F20 73.3(5) yes 2_575 . .
F9 B19 F20 106.7(5) yes 2_575 . 2_575
F17 B19 F17 180.0(9) yes . . 2_575
F17 B19 F18 105.2(5) yes . . .
F17 B19 F18 74.8(5) yes . . 2_575
F17 B19 F20 127.7(6) yes . . .
F17 B19 F20 52.3(6) yes . . 2_575
F17 B19 F18 74.8(5) yes 2_575 . .
F17 B19 F18 105.2(5) yes 2_575 . 2_575
F17 B19 F20 52.3(6) yes 2_575 . .
F17 B19 F20 127.7(6) yes 2_575 . 2_575
F18 B19 F18 180.0(4) yes . . 2_575
F18 B19 F20 107.3(5) yes . . .
F18 B19 F20 72.7(5) yes . . 2_575
F18 B19 F20 72.7(5) yes 2_575 . .
F18 B19 F20 107.3(5) yes 2_575 . 2_575
F20 B19 F20 180.0(8) yes . . 2_575
C12 O3 H11 114.5(2) no . . .
C7 O4 H21 106(3) no . . .
O13 C6 H6A 108.406 no . . .
O13 C6 H6B 108.404 no . . .
C10 C6 H6A 108.405 no . . .
C10 C6 H6B 108.401 no . . .
H6A C6 H6B 107.455 no . . .
O14 C10 H10A 107.975 no . . .
O14 C10 H10B 107.967 no . . .
C6 C10 H10A 107.971 no . . .
C6 C10 H10B 107.972 no . . .
H10A C10 H10B 107.233 no . . .
C2 C15 H23 120.4(18) no . . .
C12 C15 H23 120.4(18) no . . .
C3 C16 H22 122.7(16) no . . .
C7 C16 H22 118.7(16) no . . .
O3 H11 O3 180.00(19) no . . 2_585

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 S1 C4 S4 -2.8(2) no . . . .
C3 S1 C4 C8 178.6(2) no . . . .
C4 S1 C3 C2 3.3(2) no . . . .
C4 S1 C3 C16 -179.7(3) no . . . .
C1 S2 C8 S3 -0.4(2) no . . . .
C1 S2 C8 C4 -179.5(3) no . . . .
C8 S2 C1 O13 179.1(3) no . . . .
C8 S2 C1 C5 -0.6(3) no . . . .
C5 S3 C8 S2 1.0(2) no . . . .
C5 S3 C8 C4 -179.9(3) no . . . .
C8 S3 C5 O14 -178.0(3) no . . . .
C8 S3 C5 C1 -1.4(3) no . . . .
C2 S4 C4 S1 1.5(2) no . . . .
C2 S4 C4 C8 -179.8(2) no . . . .
C4 S4 C2 C3 0.8(3) no . . . .
C4 S4 C2 C15 -178.4(3) no . . . .
F17 F9 F20 F17 -71.6(8) no 2_575 . 2_575 .
F17 F9 F20 F18 28.6(6) no 2_575 . 2_575 .
F17 F9 F20 B19 -27.8(5) no 2_575 . 2_575 .
F20 F9 F17 F18 -27.9(5) no 2_575 . 2_575 .
F20 F9 F17 F20 73.5(7) no 2_575 . 2_575 .
F20 F9 F17 B19 27.5(5) no 2_575 . 2_575 .
F17 F9 B19 F17 -180.0(5) no 2_575 . . .
F17 F9 B19 F17 0.0(5) no 2_575 . . 2_575
F17 F9 B19 F18 71.5(5) no 2_575 . . .
F17 F9 B19 F18 -108.5(5) no 2_575 . . 2_575
F17 F9 B19 F20 -38.7(6) no 2_575 . . .
F17 F9 B19 F20 141.3(6) no 2_575 . . 2_575
B19 F9 F17 F18 -55.5(3) no . . 2_575 .
B19 F9 F17 F20 46.0(4) no . . 2_575 .
B19 F9 F17 B19 0.0 no . . 2_575 .
F20 F9 B19 F17 38.7(5) no 2_575 . . .
F20 F9 B19 F17 -141.3(5) no 2_575 . . 2_575
F20 F9 B19 F18 -69.8(5) no 2_575 . . .
F20 F9 B19 F18 110.2(5) no 2_575 . . 2_575
F20 F9 B19 F20 -180.0(4) no 2_575 . . .
F20 F9 B19 F20 0.0(4) no 2_575 . . 2_575
B19 F9 F20 F17 -43.8(5) no . . 2_575 .
B19 F9 F20 F18 56.3(3) no . . 2_575 .
B19 F9 F20 B19 -0.0 no . . 2_575 .
F9 F17 F18 F20 -29.0(6) no 2_575 . 2_575 .
F9 F17 F18 B19 -59.3(5) no 2_575 . 2_575 .
F9 F17 F20 F9 85.9(8) no 2_575 . 2_575 .
F9 F17 F20 F18 -0.1(8) no 2_575 . 2_575 .
F9 F17 F20 B19 44.2(5) no 2_575 . 2_575 .
F9 F17 B19 F9 180.0(4) no 2_575 . . .
F9 F17 B19 F9 -0.0(4) no 2_575 . . 2_575
F9 F17 B19 F18 -77.7(4) no 2_575 . . .
F9 F17 B19 F18 102.3(4) no 2_575 . . 2_575
F9 F17 B19 F20 49.2(6) no 2_575 . . .
F9 F17 B19 F20 -130.8(6) no 2_575 . . 2_575
F18 F17 F20 F9 -1.7(8) no 2_575 . 2_575 .
F18 F17 F20 F18 -87.7(7) no 2_575 . 2_575 .
F18 F17 F20 B19 -43.4(4) no 2_575 . 2_575 .
F20 F17 F18 F20 78.1(7) no 2_575 . 2_575 .
F20 F17 F18 B19 47.8(6) no 2_575 . 2_575 .
F18 F17 B19 F9 77.7(3) no 2_575 . . .
F18 F17 B19 F9 -102.3(3) no 2_575 . . 2_575
F18 F17 B19 F18 180.0(2) no 2_575 . . .
F18 F17 B19 F18 -0.0(2) no 2_575 . . 2_575
F18 F17 B19 F20 -53.1(5) no 2_575 . . .
F18 F17 B19 F20 126.9(5) no 2_575 . . 2_575
B19 F17 F18 F20 30.4(3) no . . 2_575 .
B19 F17 F18 B19 -0.0 no . . 2_575 .
F20 F17 B19 F9 -49.2(7) no 2_575 . . .
F20 F17 B19 F9 130.8(7) no 2_575 . . 2_575
F20 F17 B19 F18 53.1(7) no 2_575 . . .
F20 F17 B19 F18 -126.9(7) no 2_575 . . 2_575
F20 F17 B19 F20 -180.0(5) no 2_575 . . .
F20 F17 B19 F20 0.0(5) no 2_575 . . 2_575
B19 F17 F20 F9 41.8(5) no . . 2_575 .
B19 F17 F20 F18 -44.3(4) no . . 2_575 .
B19 F17 F20 B19 0.0 no . . 2_575 .
F17 F18 F20 F9 -28.0(5) no 2_575 . 2_575 .
F17 F18 F20 F17 77.1(6) no 2_575 . 2_575 .
F17 F18 F20 B19 29.7(4) no 2_575 . 2_575 .
F17 F18 B19 F9 -68.1(5) no 2_575 . . .
F17 F18 B19 F9 111.9(5) no 2_575 . . 2_575
F17 F18 B19 F17 180.0(5) no 2_575 . . .
F17 F18 B19 F17 0.0(5) no 2_575 . . 2_575
F17 F18 B19 F20 41.5(5) no 2_575 . . .
F17 F18 B19 F20 -138.5(5) no 2_575 . . 2_575
F20 F18 B19 F9 70.3(4) no 2_575 . . .
F20 F18 B19 F9 -109.7(4) no 2_575 . . 2_575
F20 F18 B19 F17 -41.5(4) no 2_575 . . .
F20 F18 B19 F17 138.5(4) no 2_575 . . 2_575
F20 F18 B19 F20 -180.0(4) no 2_575 . . .
F20 F18 B19 F20 0.0(4) no 2_575 . . 2_575
B19 F18 F20 F9 -57.6(2) no . . 2_575 .
B19 F18 F20 F17 47.4(3) no . . 2_575 .
B19 F18 F20 B19 -0.0 no . . 2_575 .
F9 F20 B19 F9 -180.0(5) no 2_575 . . .
F9 F20 B19 F9 0.0(5) no 2_575 . . 2_575
F9 F20 B19 F17 -48.3(6) no 2_575 . . .
F9 F20 B19 F17 131.7(6) no 2_575 . . 2_575
F9 F20 B19 F18 77.8(5) no 2_575 . . .
F9 F20 B19 F18 -102.2(5) no 2_575 . . 2_575
F17 F20 B19 F9 48.3(7) no 2_575 . . .
F17 F20 B19 F9 -131.7(7) no 2_575 . . 2_575
F17 F20 B19 F17 180.0(6) no 2_575 . . .
F17 F20 B19 F17 0.0(6) no 2_575 . . 2_575
F17 F20 B19 F18 -54.0(7) no 2_575 . . .
F17 F20 B19 F18 126.0(7) no 2_575 . . 2_575
F18 F20 B19 F9 -77.8(3) no 2_575 . . .
F18 F20 B19 F9 102.2(3) no 2_575 . . 2_575
F18 F20 B19 F17 54.0(5) no 2_575 . . .
F18 F20 B19 F17 -126.0(5) no 2_575 . . 2_575
F18 F20 B19 F18 180.0(2) no 2_575 . . .
F18 F20 B19 F18 -0.0(2) no 2_575 . . 2_575
C1 O13 C6 C10 32.9(5) no . . . .
C6 O13 C1 S2 171.6(3) no . . . .
C6 O13 C1 C5 -8.7(5) no . . . .
C5 O14 C10 C6 36.4(5) no . . . .
C10 O14 C5 S3 164.9(3) no . . . .
C10 O14 C5 C1 -11.4(5) no . . . .
S2 C1 C5 S3 1.4(4) no . . . .
S2 C1 C5 O14 177.8(2) no . . . .
O13 C1 C5 S3 -178.3(3) no . . . .
O13 C1 C5 O14 -1.9(6) no . . . .
S4 C2 C3 S1 -2.8(4) no . . . .
S4 C2 C3 C16 -179.9(2) no . . . .
S4 C2 C15 C12 179.6(2) no . . . .
C3 C2 C15 C12 0.5(5) no . . . .
C15 C2 C3 S1 176.3(3) no . . . .
C15 C2 C3 C16 -0.7(5) no . . . .
S1 C3 C16 C7 -177.1(2) no . . . .
C2 C3 C16 C7 -0.3(5) no . . . .
S1 C4 C8 S2 178.38(19) no . . . .
S1 C4 C8 S3 -0.7(4) no . . . .
S4 C4 C8 S2 -0.2(4) no . . . .
S4 C4 C8 S3 -179.27(19) no . . . .
O13 C6 C10 O14 -49.8(7) no . . . .
O4 C7 C12 O3 -0.4(5) no . . . .
O4 C7 C12 C15 -179.9(3) no . . . .
O4 C7 C16 C3 179.7(3) no . . . .
C12 C7 C16 C3 1.5(5) no . . . .
C16 C7 C12 O3 177.7(3) no . . . .
C16 C7 C12 C15 -1.7(5) no . . . .
O3 C12 C15 C2 -178.7(3) no . . . .
C7 C12 C15 C2 0.6(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 S3 3.2136(9) no . .
S2 S4 3.1886(9) no . .
O3 O4 2.639(4) no . .
O3 C12 3.238(4) no . 2_585
O3 C15 3.326(3) no . 2_585
O3 C16 3.592(3) no . .
O13 O14 2.887(4) no . .
C1 C10 2.622(4) no . .
C2 C7 2.757(4) no . .
C3 C12 2.789(3) no . .
C5 C6 2.653(5) no . .
C15 C16 2.823(5) no . .
S1 S4 3.4413(13) no . 2_576
S1 F9 3.414(8) no . 2_576
S2 S2 3.5543(12) no . 2_666
S2 O4 3.465(3) no . 1_545
S2 O13 3.362(2) no . 2_666
S2 C7 3.467(4) no . 2_576
S2 C16 3.549(4) no . 2_576
S3 O14 3.029(2) no . 2_667
S3 C10 3.566(5) no . 2_667
S3 C15 3.504(4) no . 2_576
S4 S1 3.4413(13) no . 2_576
S4 F18 3.108(6) no . .
F9 S1 3.414(8) no . 2_576
F9 C6 3.339(9) no . 1_464
F9 C6 3.445(12) no . 2_566
F9 C10 3.157(10) no . 1_464
F17 O3 2.966(7) no . 1_545
F17 O4 3.024(8) no . 1_545
F18 S4 3.108(6) no . .
F18 C6 3.194(7) no . 2_666
F18 C10 3.301(8) no . 1_564
F18 C15 3.283(7) no . .
F20 O3 3.568(9) no . 2_585
F20 O4 2.757(6) no . 2_585
O3 F17 2.966(7) no . 1_565
O3 F20 3.568(9) no . 2_585
O3 O14 3.501(4) no . 2_576
O3 C1 3.578(4) no . 2_576
O3 C5 3.335(4) no . 2_576
O4 S2 3.465(3) no . 1_565
O4 F17 3.024(8) no . 1_565
O4 F20 2.757(6) no . 2_585
O4 O13 3.560(4) no . 2_576
O4 C16 3.555(4) no . 2_586
O13 S2 3.362(2) no . 2_666
O13 O4 3.560(4) no . 2_576
O13 C16 3.481(4) no . 1_545
O14 S3 3.029(2) no . 2_667
O14 O3 3.501(4) no . 2_576
O14 O14 3.016(4) no . 2_667
O14 C5 3.480(4) no . 2_667
C1 O3 3.578(4) no . 2_576
C2 C4 3.445(5) no . 2_576
C2 C8 3.554(5) no . 2_576
C3 C8 3.577(5) no . 2_676
C4 C2 3.445(5) no . 2_576
C5 O3 3.335(4) no . 2_576
C5 O14 3.480(4) no . 2_667
C5 C7 3.576(5) no . 2_676
C5 C12 3.578(5) no . 2_576
C6 F9 3.339(9) no . 1_646
C6 F9 3.445(12) no . 2_566
C6 F18 3.194(7) no . 2_666
C7 S2 3.467(4) no . 2_576
C7 C5 3.576(5) no . 2_676
C8 C2 3.554(5) no . 2_576
C8 C3 3.577(5) no . 2_676
C8 C15 3.485(5) no . 2_576
C10 S3 3.566(5) no . 2_667
C10 F9 3.157(10) no . 1_646
C10 F18 3.301(8) no . 1_546
C12 C5 3.578(5) no . 2_576
C15 S3 3.504(4) no . 2_576
C15 F18 3.283(7) no . .
C15 C8 3.485(5) no . 2_576
C16 S2 3.549(4) no . 2_576
C16 O4 3.555(4) no . 2_586
C16 O13 3.481(4) no . 1_565
S1 H22 2.91(3) no . .
S4 H23 2.88(3) no . .
O3 H21 2.13(5) no . .
O3 H23 2.61(3) no . .
O3 H23 2.79(3) no . 2_585
O4 H22 2.50(2) no . .
O13 H10A 3.2015 no . .
O13 H10B 2.6816 no . .
O14 H6A 3.2242 no . .
O14 H6B 2.7152 no . .
C1 H6A 3.0765 no . .
C1 H6B 2.7053 no . .
C1 H10A 3.5207 no . .
C1 H10B 2.9279 no . .
C2 H22 3.26(4) no . .
C3 H23 3.22(3) no . .
C5 H6A 3.5382 no . .
C5 H6B 2.9874 no . .
C5 H10A 3.0679 no . .
C5 H10B 2.6562 no . .
C7 H11 3.432(3) no . .
C7 H23 3.22(4) no . .
C12 H21 2.31(4) no . .
C12 H22 3.25(3) no . .
C15 H11 2.624(2) no . .
C16 H21 3.01(3) no . .
H6A H10A 2.2576 no . .
H6A H10B 2.1629 no . .
H6B H10A 2.1666 no . .
H6B H10B 2.7256 no . .
H11 H21 3.34(5) no . .
H11 H21 3.34(5) no . 2_585
H11 H23 2.40(3) no . .
H11 H23 2.40(3) no . 2_585
H21 H22 3.29(4) no . .
S1 H6A 3.5120 no . 1_565
S2 H22 2.98(4) no . 1_545
S2 H22 3.58(3) no . 2_676
S3 H10A 3.0867 no . 2_667
S3 H23 3.41(3) no . 2_576
S4 H6A 3.5453 no . 2_666
S4 H6B 3.2013 no . 2_666
F9 H6A 3.5108 no . 1_464
F9 H6A 2.5998 no . 2_566
F9 H6B 2.7956 no . 1_464
F9 H10A 2.3672 no . 1_464
F9 H10B 3.2220 no . 2_566
F9 H21 3.51(3) no . 2_585
F9 H23 3.43(4) no . .
F17 H6A 3.5646 no . 2_566
F17 H6B 2.9299 no . 2_666
F17 H10A 3.3115 no . 2_666
F17 H10B 2.7479 no . 2_566
F17 H21 2.25(3) no . 1_545
F17 H23 2.80(4) no . 2_575
F18 H6A 3.2476 no . 1_564
F18 H6A 3.1471 no . 2_666
F18 H6B 2.4358 no . 2_666
F18 H10A 3.3122 no . 1_564
F18 H10A 3.3493 no . 2_666
F18 H10B 2.5321 no . 1_564
F18 H21 3.41(4) no . 1_545
F18 H23 2.54(4) no . .
F20 H6A 3.2050 no . 1_564
F20 H6B 2.7725 no . 1_464
F20 H10B 3.0988 no . 1_564
F20 H21 2.17(4) no . 2_585
O3 H10B 2.9021 no . 2_576
O4 H6B 2.9965 no . 2_676
O4 H22 2.92(3) no . 2_586
O13 H21 3.43(4) no . 2_576
O13 H22 2.70(3) no . 1_545
O14 H11 3.361(3) no . 1_546
O14 H23 3.47(3) no . 1_546
C1 H21 3.59(4) no . 2_576
C1 H22 3.24(4) no . 1_545
C5 H11 3.464(3) no . 1_546
C6 H6A 3.5864 no . 2_657
C6 H10A 3.4278 no . 2_657
C7 H22 3.53(3) no . 2_586
C10 H6A 3.3087 no . 2_657
C10 H23 3.14(3) no . 1_546
C15 H10A 3.5909 no . 1_564
C15 H10B 2.9960 no . 1_564
B19 H6B 3.2572 no . 1_464
B19 H6B 3.2572 no . 2_666
B19 H10B 3.4004 no . 1_564
B19 H10B 3.4004 no . 2_566
B19 H21 3.26(3) no . 1_545
B19 H21 3.26(3) no . 2_585
B19 H23 3.57(4) no . .
B19 H23 3.57(4) no . 2_575
H6A S1 3.5120 no . 1_545
H6A S4 3.5453 no . 2_666
H6A F9 3.5108 no . 1_646
H6A F9 2.5998 no . 2_566
H6A F17 3.5646 no . 2_566
H6A F18 3.2476 no . 1_546
H6A F18 3.1471 no . 2_666
H6A F20 3.2050 no . 1_546
H6A C6 3.5864 no . 2_657
H6A C10 3.3087 no . 2_657
H6A H6A 3.1418 no . 2_657
H6A H10A 2.5518 no . 2_657
H6A H10B 3.4153 no . 2_657
H6B S4 3.2013 no . 2_666
H6B F9 2.7956 no . 1_646
H6B F17 2.9299 no . 2_666
H6B F18 2.4358 no . 2_666
H6B F20 2.7725 no . 1_646
H6B O4 2.9965 no . 2_676
H6B B19 3.2572 no . 1_646
H6B H10A 3.5891 no . 2_657
H6B H21 2.8403 no . 2_676
H10A S3 3.0867 no . 2_667
H10A F9 2.3672 no . 1_646
H10A F17 3.3115 no . 2_666
H10A F18 3.3122 no . 1_546
H10A F18 3.3493 no . 2_666
H10A C6 3.4278 no . 2_657
H10A C15 3.5909 no . 1_546
H10A H6A 2.5518 no . 2_657
H10A H6B 3.5891 no . 2_657
H10A H23 3.2552 no . 1_546
H10B F9 3.2220 no . 2_566
H10B F17 2.7479 no . 2_566
H10B F18 2.5321 no . 1_546
H10B F20 3.0988 no . 1_546
H10B O3 2.9021 no . 2_576
H10B C15 2.9960 no . 1_546
H10B B19 3.4004 no . 1_546
H10B H6A 3.4153 no . 2_657
H10B H11 3.1412 no . 1_546
H10B H21 3.2661 no . 2_576
H10B H23 2.3778 no . 1_546
H11 O14 3.361(3) no . 1_564
H11 O14 3.361(3) no . 2_576
H11 C5 3.464(3) no . 1_564
H11 C5 3.464(3) no . 2_576
H11 H10B 3.1412 no . 1_564
H11 H10B 3.1412 no . 2_576
H21 F9 3.51(3) no . 2_585
H21 F17 2.25(3) no . 1_565
H21 F18 3.41(4) no . 1_565
H21 F20 2.17(4) no . 2_585
H21 O13 3.43(4) no . 2_576
H21 C1 3.59(4) no . 2_576
H21 B19 3.26(3) no . 1_565
H21 H6B 2.8403 no . 2_676
H21 H10B 3.2661 no . 2_576
H21 H22 3.39(5) no . 2_586
H22 S2 2.98(4) no . 1_565
H22 S2 3.58(3) no . 2_676
H22 O4 2.92(3) no . 2_586
H22 O13 2.70(3) no . 1_565
H22 C1 3.24(4) no . 1_565
H22 C7 3.53(3) no . 2_586
H22 H21 3.39(5) no . 2_586
H22 H22 3.33(4) no . 2_586
H23 S3 3.41(3) no . 2_576
H23 F9 3.43(4) no . .
H23 F17 2.80(4) no . 2_575
H23 F18 2.54(4) no . .
H23 O14 3.47(3) no . 1_564
H23 C10 3.14(3) no . 1_564
H23 B19 3.57(4) no . .
H23 H10A 3.2552 no . 1_564
H23 H10B 2.3778 no . 1_564

#==============================================================================
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
O4 H21 F20 . . 2_585 2.757(6) 0.83(3) 2.17(4) 128(4) no
O4 H21 O3 . . . 2.639(4) 0.83(3) 2.13(5) 119(4) 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
#==============================================================================
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PF6_270
_database_code_depnum_ccdc_archive 'CCDC 1494928'
_audit_update_record             
;
2016-08-02 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H15 F6 O8 P S8'
_chemical_formula_moiety         'C24 H15 F6 O8 P S8'
_chemical_formula_weight         832.82
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.2482(2)
_cell_length_b                   10.2680(3)
_cell_length_c                   10.8587(7)
_cell_angle_alpha                65.3729(10)
_cell_angle_beta                 85.6015(12)
_cell_angle_gamma                79.4580(12)
_cell_volume                     722.24(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4767
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      45.66
_cell_measurement_temperature    270
#------------------------------------------------------------------------------
_exptl_crystal_description       plete
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      270
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_reflns_number            3395
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_theta_max         45.580
_diffrn_reflns_theta_min         2.903
_diffrn_reflns_theta_full        45.580
_diffrn_measured_fraction_theta_max 0.579
_diffrn_measured_fraction_theta_full 0.579
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_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             2554
_reflns_number_gt                2424
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1478
_refine_ls_wR_factor_gt          0.1462
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2554
_refine_ls_number_parameters     227
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1065P)²+0.3025P] 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         0.69
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62040(12) 0.31414(7) 0.21459(5) 0.0355(3) Uani 1 2 d . . .
S2 S 0.69534(12) 0.37327(8) 0.44609(5) 0.0373(3) Uani 1 2 d . . .
S3 S 0.79199(11) 0.03165(7) 0.62952(5) 0.0332(3) Uani 1 2 d . . .
S4 S 0.72830(12) -0.02765(7) 0.39670(5) 0.0363(3) Uani 1 2 d . . .
P1 P 1.0 0.0 0.0 0.0387(4) Uani 1 1 d . . .
F5 F 0.8723(6) 0.1034(4) 0.0567(3) 0.1110(12) Uani 1 2 d . . .
F11 F 0.8241(4) -0.0201(3) -0.0642(3) 0.0819(9) Uani 1 2 d . . .
F17 F 1.0250(5) 0.1352(3) -0.1349(2) 0.0951(11) Uani 1 2 d . . .
O2 O 0.9669(3) -0.52319(19) 0.90195(17) 0.0400(6) Uani 1 2 d . . .
O3 O 0.8890(4) -0.5709(2) 0.6923(2) 0.0481(7) Uani 1 2 d . . .
O15 O 0.5378(4) 0.5983(2) 0.06705(17) 0.0407(6) Uani 1 2 d . . .
O16 O 0.6117(4) 0.6543(2) 0.29599(18) 0.0414(6) Uani 1 2 d . . .
C1 C 0.8245(4) -0.1512(3) 0.65788(19) 0.0272(7) Uani 1 2 d . . .
C2 C 0.5887(4) 0.4943(3) 0.1905(2) 0.0315(7) Uani 1 2 d . . .
C3 C 0.6262(4) 0.5203(3) 0.2973(2) 0.0317(8) Uani 1 2 d . . .
C6 C 0.7284(4) 0.0995(3) 0.4614(2) 0.0306(8) Uani 1 2 d . . .
C7 C 0.6844(4) 0.2469(3) 0.3823(2) 0.0302(7) Uani 1 2 d . . .
C8 C 0.7872(4) -0.1786(3) 0.5463(2) 0.0297(7) Uani 1 2 d . . .
C9 C 0.8652(4) -0.4323(3) 0.6792(2) 0.0325(8) Uani 1 2 d . . .
C10 C 0.9071(4) -0.4069(3) 0.7932(2) 0.0312(8) Uani 1 2 d . . .
C12 C 0.5759(6) 0.7366(3) 0.0547(3) 0.0479(10) Uani 1 2 d . . .
C13 C 0.5126(6) 0.7632(3) 0.1774(3) 0.0454(9) Uani 1 2 d . . .
C18 C 0.8850(4) -0.2647(3) 0.7811(2) 0.0284(8) Uani 1 2 d . . .
C19 C 0.8080(5) -0.3206(3) 0.5577(2) 0.0336(8) Uani 1 2 d . . .
H12A H 0.51169 0.81373 -0.02441 0.0575 Uiso 1 2 calc R . .
H12B H 0.70951 0.73811 0.04199 0.0575 Uiso 1 2 calc R . .
H13A H 0.53452 0.85844 0.16452 0.0545 Uiso 1 2 calc R . .
H13B H 0.37893 0.7618 0.19019 0.0545 Uiso 1 2 calc R . .
H14 H 0.909(4) -0.250(3) 0.860(3) 0.036(7) Uiso 1 2 d . . .
H20 H 0.787(5) -0.343(4) 0.483(3) 0.048(9) Uiso 1 2 d . . .
H21 H 1.0 -0.5 1.0 0.22(5) Uiso 1 1 d . . .
H22 H 0.908(5) -0.627(4) 0.784(4) 0.047(9) Uiso 1 2 d . . .



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

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C2 1.730(3) yes . .
S1 C7 1.724(2) yes . .
S2 C3 1.719(2) yes . .
S2 C7 1.722(3) yes . .
S3 C1 1.745(3) yes . .
S3 C6 1.727(2) yes . .
S4 C6 1.721(3) yes . .
S4 C8 1.7286(19) yes . .
P1 F5 1.569(4) yes . .
P1 F5 1.569(4) yes . 2_755
P1 F11 1.583(3) yes . .
P1 F11 1.583(3) yes . 2_755
P1 F17 1.569(2) yes . .
P1 F17 1.569(2) yes . 2_755
O2 C10 1.312(2) yes . .
O3 C9 1.350(4) yes . .
O15 C2 1.346(2) yes . .
O15 C12 1.445(4) yes . .
O16 C3 1.354(4) yes . .
O16 C13 1.440(3) yes . .
C1 C8 1.408(4) yes . .
C1 C18 1.394(3) yes . .
C2 C3 1.351(4) yes . .
C6 C7 1.382(3) yes . .
C8 C19 1.391(4) yes . .
C9 C10 1.431(4) yes . .
C9 C19 1.370(3) yes . .
C10 C18 1.390(4) yes . .
C12 C13 1.491(5) yes . .
O2 H21 1.233(2) no . .
O3 H22 0.93(3) no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C18 H14 0.97(4) no . .
C19 H20 0.96(4) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 S1 C7 94.56(13) yes . . .
C3 S2 C7 94.44(13) yes . . .
C1 S3 C6 96.04(13) yes . . .
C6 S4 C8 96.33(12) yes . . .
F5 P1 F5 180.0(3) yes . . 2_755
F5 P1 F11 91.22(19) yes . . .
F5 P1 F11 88.78(19) yes . . 2_755
F5 P1 F17 89.39(15) yes . . .
F5 P1 F17 90.61(15) yes . . 2_755
F5 P1 F11 88.78(19) yes 2_755 . .
F5 P1 F11 91.22(19) yes 2_755 . 2_755
F5 P1 F17 90.61(15) yes 2_755 . .
F5 P1 F17 89.39(15) yes 2_755 . 2_755
F11 P1 F11 180.00(19) yes . . 2_755
F11 P1 F17 89.34(15) yes . . .
F11 P1 F17 90.66(15) yes . . 2_755
F11 P1 F17 90.66(15) yes 2_755 . .
F11 P1 F17 89.34(15) yes 2_755 . 2_755
F17 P1 F17 180.0(2) yes . . 2_755
C2 O15 C12 110.3(2) yes . . .
C3 O16 C13 110.9(3) yes . . .
S3 C1 C8 115.44(15) yes . . .
S3 C1 C18 123.5(2) yes . . .
C8 C1 C18 121.1(3) yes . . .
S1 C2 O15 118.9(2) yes . . .
S1 C2 C3 116.66(16) yes . . .
O15 C2 C3 124.4(3) yes . . .
S2 C3 O16 117.52(19) yes . . .
S2 C3 C2 117.8(2) yes . . .
O16 C3 C2 124.65(19) yes . . .
S3 C6 S4 115.86(13) yes . . .
S3 C6 C7 122.3(2) yes . . .
S4 C6 C7 121.84(19) yes . . .
S1 C7 S2 116.48(14) yes . . .
S1 C7 C6 122.1(2) yes . . .
S2 C7 C6 121.39(19) yes . . .
S4 C8 C1 116.2(2) yes . . .
S4 C8 C19 123.4(2) yes . . .
C1 C8 C19 120.27(19) yes . . .
O3 C9 C10 118.2(2) yes . . .
O3 C9 C19 119.8(3) yes . . .
C10 C9 C19 122.0(3) yes . . .
O2 C10 C9 115.8(3) yes . . .
O2 C10 C18 125.3(3) yes . . .
C9 C10 C18 118.93(19) yes . . .
O15 C12 C13 111.3(2) yes . . .
O16 C13 C12 110.9(3) yes . . .
C1 C18 C10 119.0(3) yes . . .
C8 C19 C9 118.7(3) yes . . .
C10 O2 H21 115.2(2) no . . .
C9 O3 H22 105(3) no . . .
O15 C12 H12A 109.365 no . . .
O15 C12 H12B 109.369 no . . .
C13 C12 H12A 109.372 no . . .
C13 C12 H12B 109.368 no . . .
H12A C12 H12B 107.996 no . . .
O16 C13 H13A 109.473 no . . .
O16 C13 H13B 109.467 no . . .
C12 C13 H13A 109.468 no . . .
C12 C13 H13B 109.470 no . . .
H13A C13 H13B 108.053 no . . .
C1 C18 H14 123.4(17) no . . .
C10 C18 H14 117.5(17) no . . .
C8 C19 H20 122.3(19) no . . .
C9 C19 H20 119.0(19) no . . .
O2 H21 O2 180.00(18) no . . 2_747

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 S1 C7 S2 -1.7(2) no . . . .
C2 S1 C7 C6 179.5(2) no . . . .
C7 S1 C2 O15 178.8(2) no . . . .
C7 S1 C2 C3 1.9(2) no . . . .
C3 S2 C7 S1 1.1(2) no . . . .
C3 S2 C7 C6 179.9(2) no . . . .
C7 S2 C3 O16 179.7(2) no . . . .
C7 S2 C3 C2 0.3(2) no . . . .
C1 S3 C6 S4 -1.26(19) no . . . .
C1 S3 C6 C7 -179.8(2) no . . . .
C6 S3 C1 C8 -1.4(2) no . . . .
C6 S3 C1 C18 178.0(2) no . . . .
C6 S4 C8 C1 -3.8(2) no . . . .
C6 S4 C8 C19 179.7(2) no . . . .
C8 S4 C6 S3 2.8(2) no . . . .
C8 S4 C6 C7 -178.6(2) no . . . .
C2 O15 C12 C13 -45.2(3) no . . . .
C12 O15 C2 S1 -161.8(2) no . . . .
C12 O15 C2 C3 14.8(4) no . . . .
C3 O16 C13 C12 -42.8(4) no . . . .
C13 O16 C3 S2 -166.7(2) no . . . .
C13 O16 C3 C2 12.7(4) no . . . .
S3 C1 C8 S4 3.6(3) no . . . .
S3 C1 C8 C19 -179.81(17) no . . . .
S3 C1 C18 C10 -179.80(17) no . . . .
C8 C1 C18 C10 -0.4(4) no . . . .
C18 C1 C8 S4 -175.9(2) no . . . .
C18 C1 C8 C19 0.8(4) no . . . .
S1 C2 C3 S2 -1.6(3) no . . . .
S1 C2 C3 O16 179.0(2) no . . . .
O15 C2 C3 S2 -178.3(2) no . . . .
O15 C2 C3 O16 2.3(5) no . . . .
S3 C6 C7 S1 -179.83(17) no . . . .
S3 C6 C7 S2 1.4(4) no . . . .
S4 C6 C7 S1 1.7(4) no . . . .
S4 C6 C7 S2 -177.00(17) no . . . .
S4 C8 C19 C9 176.38(19) no . . . .
C1 C8 C19 C9 0.0(4) no . . . .
O3 C9 C10 O2 0.3(4) no . . . .
O3 C9 C10 C18 179.4(2) no . . . .
O3 C9 C19 C8 -179.1(2) no . . . .
C10 C9 C19 C8 -1.1(4) no . . . .
C19 C9 C10 O2 -177.6(3) no . . . .
C19 C9 C10 C18 1.5(4) no . . . .
O2 C10 C18 C1 178.4(2) no . . . .
C9 C10 C18 C1 -0.6(4) no . . . .
O15 C12 C13 O16 61.8(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 S4 3.2074(8) no . .
S2 S3 3.2022(9) no . .
O2 O3 2.640(3) no . .
O2 C10 3.248(3) no . 2_747
O2 C18 3.348(3) no . 2_747
O2 C19 3.596(3) no . .
O15 O16 2.882(3) no . .
C1 C9 2.759(4) no . .
C2 C13 2.660(5) no . .
C3 C12 2.642(3) no . .
C8 C10 2.796(3) no . .
C18 C19 2.830(4) no . .
S1 F5 3.482(4) no . .
S1 O15 3.057(2) no . 2_665
S1 C18 3.529(3) no . 2_756
S2 O3 3.405(3) no . 1_565
S2 O16 3.390(2) no . 2_666
S2 C9 3.423(3) no . 2_756
S2 C19 3.541(3) no . 2_756
S3 S4 3.4609(12) no . 2_756
S3 F11 3.162(3) no . 1_556
S4 S3 3.4609(12) no . 2_756
S4 F5 3.509(3) no . .
F5 S1 3.482(4) no . .
F5 S4 3.509(3) no . .
F5 C12 3.422(5) no . 2_665
F5 C13 3.593(5) no . 2_665
F5 C18 3.594(6) no . 2_756
F11 S3 3.162(3) no . 1_554
F11 C12 3.122(5) no . 1_545
F11 C13 3.135(4) no . 2_665
F11 C18 3.511(4) no . 1_554
F17 O3 2.841(3) no . 1_564
F17 O16 3.590(4) no . 2_765
O2 O15 3.543(3) no . 2_756
O2 C2 3.328(4) no . 2_756
O2 C3 3.518(3) no . 2_756
O2 C12 3.568(4) no . 2_756
O3 S2 3.405(3) no . 1_545
O3 F17 2.841(3) no . 1_546
O3 O16 3.562(4) no . 2_756
O15 S1 3.057(2) no . 2_665
O15 O2 3.543(3) no . 2_756
O15 O15 3.078(4) no . 2_665
O15 C2 3.534(4) no . 2_665
O16 S2 3.390(2) no . 2_666
O16 F17 3.590(4) no . 2_765
O16 O3 3.562(4) no . 2_756
O16 C19 3.396(4) no . 1_565
C1 C6 3.446(4) no . 2_756
C1 C7 3.559(4) no . 2_756
C2 O2 3.328(4) no . 2_756
C2 O15 3.534(4) no . 2_665
C2 C9 3.540(4) no . 2_656
C3 O2 3.518(3) no . 2_756
C3 C10 3.573(4) no . 2_756
C6 C1 3.446(4) no . 2_756
C7 C1 3.559(4) no . 2_756
C7 C8 3.577(4) no . 2_656
C7 C18 3.466(4) no . 2_756
C7 C19 3.578(4) no . 2_656
C8 C7 3.577(4) no . 2_656
C9 S2 3.423(3) no . 2_756
C9 C2 3.540(4) no . 2_656
C10 C3 3.573(4) no . 2_756
C12 F5 3.422(5) no . 2_665
C12 F11 3.122(5) no . 1_565
C12 O2 3.568(4) no . 2_756
C12 C18 3.585(4) no . 1_564
C13 F5 3.593(5) no . 2_665
C13 F11 3.135(4) no . 2_665
C18 S1 3.529(3) no . 2_756
C18 F5 3.594(6) no . 2_756
C18 F11 3.511(4) no . 1_556
C18 C7 3.466(4) no . 2_756
C18 C12 3.585(4) no . 1_546
C19 S2 3.541(3) no . 2_756
C19 O16 3.396(4) no . 1_545
C19 C7 3.578(4) no . 2_656
S3 H14 2.96(3) no . .
S4 H20 2.93(4) no . .
O2 H14 2.60(3) no . .
O2 H14 2.73(2) no . 2_747
O2 H22 2.08(5) no . .
O3 H20 2.53(3) no . .
O15 H13A 3.2534 no . .
O15 H13B 2.6191 no . .
O16 H12A 3.2428 no . .
O16 H12B 2.6068 no . .
C1 H20 3.31(5) no . .
C2 H12A 3.1092 no . .
C2 H12B 2.6186 no . .
C2 H13A 3.5803 no . .
C2 H13B 2.8850 no . .
C3 H12A 3.5674 no . .
C3 H12B 2.8497 no . .
C3 H13A 3.1151 no . .
C3 H13B 2.6462 no . .
C8 H14 3.33(3) no . .
C9 H14 3.29(4) no . .
C9 H21 3.439(3) no . .
C10 H20 3.31(4) no . .
C10 H22 2.30(5) no . .
C18 H21 2.6391(19) no . .
C19 H22 3.07(3) no . .
H12A H13A 2.3047 no . .
H12A H13B 2.3342 no . .
H12B H13A 2.3331 no . .
H12B H13B 2.8128 no . .
H14 H21 2.37(3) no . .
H20 H22 3.39(4) no . .
H21 H22 3.28(5) no . .
H21 H22 3.28(5) no . 2_747
S1 H12A 3.1509 no . 2_665
S1 H14 3.45(3) no . 2_756
S2 H20 3.29(4) no . 1_565
S2 H20 3.57(4) no . 2_656
S3 H13A 3.4915 no . 2_666
S3 H13B 3.4630 no . 2_666
P1 H12B 3.5742 no . 1_545
P1 H12B 3.5742 no . 2_765
P1 H13B 3.4631 no . 1_645
P1 H13B 3.4631 no . 2_665
P1 H22 3.53(3) no . 1_564
P1 H22 3.53(3) no . 2_746
F5 H12A 2.7620 no . 2_665
F5 H12B 3.5827 no . 2_765
F5 H13B 3.0252 no . 2_665
F5 H14 2.79(4) no . 2_756
F5 H22 3.13(3) no . 1_564
F11 H12A 2.9793 no . 1_545
F11 H12A 3.2852 no . 2_665
F11 H12B 2.5309 no . 1_545
F11 H13A 3.1154 no . 1_545
F11 H13A 2.8370 no . 2_665
F11 H13B 2.6323 no . 2_665
F11 H14 2.76(4) no . 1_554
F17 H12B 2.9528 no . 2_765
F17 H13A 3.1942 no . 2_765
F17 H13B 2.9424 no . 2_665
F17 H22 2.24(4) no . 1_564
O2 H12B 2.8191 no . 2_756
O3 H13B 2.8584 no . 2_656
O3 H20 3.14(4) no . 2_746
O15 H14 3.52(3) no . 1_564
O15 H21 3.431(2) no . 1_564
O15 H22 3.52(4) no . 2_656
O16 H20 2.49(4) no . 1_565
O16 H22 3.51(4) no . 2_756
C2 H21 3.491(3) no . 1_564
C3 H20 3.27(5) no . 1_565
C12 H14 3.07(3) no . 1_564
C13 H22 3.51(4) no . 2_656
C18 H12A 3.4892 no . 1_546
C18 H12B 3.0246 no . 1_546
H12A S1 3.1509 no . 2_665
H12A F5 2.7620 no . 2_665
H12A F11 2.9793 no . 1_565
H12A F11 3.2852 no . 2_665
H12A C18 3.4892 no . 1_564
H12A H13A 3.0258 no . 2_675
H12A H14 3.1209 no . 1_564
H12B P1 3.5742 no . 1_565
H12B F5 3.5827 no . 2_765
H12B F11 2.5309 no . 1_565
H12B F17 2.9528 no . 2_765
H12B O2 2.8191 no . 2_756
H12B C18 3.0246 no . 1_564
H12B H14 2.3296 no . 1_564
H12B H21 3.0850 no . 1_564
H12B H22 3.2272 no . 2_756
H13A S3 3.4915 no . 2_666
H13A F11 3.1154 no . 1_565
H13A F11 2.8370 no . 2_665
H13A F17 3.1942 no . 2_765
H13A H12A 3.0258 no . 2_675
H13A H13A 3.5430 no . 2_675
H13B S3 3.4630 no . 2_666
H13B P1 3.4631 no . 1_465
H13B F5 3.0252 no . 2_665
H13B F11 2.6323 no . 2_665
H13B F17 2.9424 no . 2_665
H13B O3 2.8584 no . 2_656
H13B H22 2.6387 no . 2_656
H14 S1 3.45(3) no . 2_756
H14 F5 2.79(4) no . 2_756
H14 F11 2.76(4) no . 1_556
H14 O15 3.52(3) no . 1_546
H14 C12 3.07(3) no . 1_546
H14 H12A 3.1209 no . 1_546
H14 H12B 2.3296 no . 1_546
H20 S2 3.29(4) no . 1_545
H20 S2 3.57(4) no . 2_656
H20 O3 3.14(4) no . 2_746
H20 O16 2.49(4) no . 1_545
H20 C3 3.27(5) no . 1_545
H20 H22 3.59(5) no . 2_746
H21 O15 3.431(2) no . 1_546
H21 O15 3.431(2) no . 2_756
H21 C2 3.491(3) no . 1_546
H21 C2 3.491(3) no . 2_756
H21 H12B 3.0850 no . 1_546
H21 H12B 3.0850 no . 2_756
H22 P1 3.53(3) no . 1_546
H22 F5 3.13(3) no . 1_546
H22 F17 2.24(4) no . 1_546
H22 O15 3.52(4) no . 2_656
H22 O16 3.51(4) no . 2_756
H22 C13 3.51(4) no . 2_656
H22 H12B 3.2272 no . 2_756
H22 H13B 2.6387 no . 2_656
H22 H20 3.59(5) no . 2_746

#==============================================================================
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
O3 H22 F17 . . 1_546 2.841(3) 0.93(3) 2.24(4) 122(4) no
O3 H22 O2 . . . 2.640(3) 0.93(3) 2.08(5) 117(3) no

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

#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_preparation       ', Magnetic properties'
