# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_skc095b-200k
_database_code_depnum_ccdc_archive 'CCDC 1834563'
_audit_update_record             
;
2018-04-03 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

_audit_creation_date             2016-05-12T10:15:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         '2(C20 H16 S10),  2(P F6), 2 (C4 H8 O1)'
_chemical_formula_sum            'C48 H48 F12 O2 P2 S20'
_chemical_formula_weight         1588

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1850(6)
_cell_length_b                   13.7241(6)
_cell_length_c                   24.2742(11)
_cell_angle_alpha                104.200(4)
_cell_angle_beta                 90.154(4)
_cell_angle_gamma                111.727(5)
_cell_volume                     3039.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200.00(10)
_cell_measurement_reflns_used    5689
_cell_measurement_theta_min      3.729
_cell_measurement_theta_max      72.069

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1620
_exptl_absorpt_coefficient_mu    7.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62684
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      200.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.199
_diffrn_reflns_number            22499
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.6
_diffrn_reflns_theta_max         72.81
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.981
_reflns_number_total             11585
_reflns_number_gt                8320
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger. The 48 restraints correspond 
to 8 ISOR command on 8 disordered C atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11585
_refine_ls_number_parameters     842
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1383
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.428

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.5365(5) 0.4903(4) 0.4134(2) 0.0262(10) Uani 1 d . . .
C2 C 0.6465(5) 0.5048(4) 0.4540(2) 0.0236(10) Uani 1 d . . A
C3 C 0.6483(5) 0.4211(4) 0.4799(2) 0.0243(10) Uani 1 d . . .
C4 C 0.7589(5) 0.4380(4) 0.5206(2) 0.0265(10) Uani 1 d . . A
C5 C 0.8794(5) 0.5391(4) 0.5401(2) 0.0237(10) Uani 1 d . . .
C6 C 0.8782(5) 0.6232(4) 0.5141(2) 0.0261(10) Uani 1 d . . A
C7 C 0.7683(5) 0.6072(4) 0.4732(2) 0.0268(10) Uani 1 d . . .
C8 C 0.9901(5) 0.5545(4) 0.5814(2) 0.0242(10) Uani 1 d . . A
C9 C 0.3100(5) 0.4089(5) 0.3405(2) 0.0296(11) Uani 1 d . . .
C10 C 0.3792(6) 0.5094(5) 0.3349(2) 0.0329(11) Uani 1 d . . .
C11 C 1.1446(5) 0.5346(5) 0.6610(2) 0.0309(11) Uani 1 d . . A
C12 C 1.2147(5) 0.6362(4) 0.6554(2) 0.0307(11) Uani 1 d . . A
C13A C 0.747(3) 0.326(2) 0.5469(11) 0.008(4) Uani 0.441(8) d PU 1 A
H13A H 0.8023 0.3133 0.5725 0.01 Uiso 0.441(8) calc PR 1 A
C13B C 0.522(2) 0.288(2) 0.4655(8) 0.008(4) Uani 0.559(8) d PU 2 A
H13B H 0.4386 0.2526 0.4408 0.01 Uiso 0.559(8) calc PR 2 A
C14 C 0.5890(8) 0.2527(5) 0.5048(3) 0.0453(15) Uani 1 d . . .
H14 H 0.5384 0.1816 0.5063 0.054 Uiso 1 calc R 1 A
C15A C 0.974(2) 0.7313(18) 0.5227(10) 0.030(6) Uani 0.571(8) d PU 3 A
H15A H 1.0581 0.7604 0.5468 0.036 Uiso 0.571(8) calc PR 3 A
C15B C 0.789(3) 0.702(2) 0.4585(12) 0.031(7) Uani 0.429(8) d PU 4 A
H15B H 0.7281 0.7113 0.4333 0.037 Uiso 0.429(8) calc PR 4 A
C16 C 0.9335(7) 0.7931(5) 0.4919(3) 0.0435(14) Uani 1 d . . .
H16 H 0.9838 0.8667 0.4954 0.052 Uiso 1 calc R 3 A
C17 C 0.1151(6) 0.1965(5) 0.3176(3) 0.0426(14) Uani 1 d . . .
H17A H 0.1879 0.1697 0.3053 0.064 Uiso 1 calc R . .
H17B H 0.0243 0.1438 0.2992 0.064 Uiso 1 calc R . .
H17C H 0.1149 0.2091 0.3582 0.064 Uiso 1 calc R . .
C18 C 0.4793(8) 0.6499(6) 0.2668(3) 0.0587(19) Uani 1 d . . .
H18A H 0.5275 0.7127 0.2979 0.088 Uiso 1 calc R . .
H18B H 0.4577 0.6726 0.2346 0.088 Uiso 1 calc R . .
H18C H 0.5391 0.6097 0.2563 0.088 Uiso 1 calc R . .
C19 C 1.0673(9) 0.3525(6) 0.7022(4) 0.069(2) Uani 1 d . . A
H19A H 0.9822 0.3616 0.7146 0.103 Uiso 1 calc R . .
H19B H 1.0958 0.3145 0.7252 0.103 Uiso 1 calc R . .
H19C H 1.0497 0.3113 0.6629 0.103 Uiso 1 calc R . .
C20 C 1.3958(7) 0.8534(5) 0.6866(3) 0.0460(15) Uani 1 d . . A
H20A H 1.4008 0.8523 0.647 0.069 Uiso 1 calc R . .
H20B H 1.4812 0.908 0.7085 0.069 Uiso 1 calc R . .
H20C H 1.3155 0.8698 0.6997 0.069 Uiso 1 calc R . .
C21 C 0.4537(5) 0.9855(4) 0.9117(2) 0.0266(10) Uani 1 d . . .
C22 C 0.3593(5) 1.0006(4) 0.9526(2) 0.0246(10) Uani 1 d . . B
C23 C 0.2740(5) 0.9171(4) 0.9782(2) 0.0241(10) Uani 1 d . . .
C24 C 0.1795(5) 0.9341(4) 1.0191(2) 0.0228(9) Uani 1 d . . B
C25 C 0.1621(5) 1.0362(4) 1.0384(2) 0.0231(9) Uani 1 d . . .
C26 C 0.2479(5) 1.1196(4) 1.0128(2) 0.0271(10) Uani 1 d . . B
C27 C 0.3421(5) 1.1038(4) 0.9722(2) 0.0255(10) Uani 1 d . . .
C28 C 0.0677(5) 1.0522(4) 1.0797(2) 0.0262(10) Uani 1 d . . B
C29 C 0.5985(5) 0.9046(4) 0.8391(2) 0.0297(11) Uani 1 d . . .
C30 C 0.6298(5) 1.0058(5) 0.8336(2) 0.0324(11) Uani 1 d . . .
C31 C -0.1035(5) 1.0352(5) 1.1603(2) 0.0317(11) Uani 1 d . . B
C32 C -0.0706(5) 1.1378(4) 1.1540(2) 0.0316(11) Uani 1 d . . B
C33A C 0.112(3) 0.832(2) 1.0330(11) 0.030(7) Uani 0.479(8) d PU 5 B
H33A H 0.0438 0.8214 1.0589 0.036 Uiso 0.479(8) calc PR 5 B
C33B C 0.258(3) 0.7773(18) 0.9631(11) 0.017(5) Uani 0.521(8) d PU 6 B
H33B H 0.3006 0.7379 0.9379 0.021 Uiso 0.521(8) calc PR 6 B
C34 C 0.1593(7) 0.7488(5) 1.0029(3) 0.0433(14) Uani 1 d . . .
H34 H 0.1263 0.6778 1.0062 0.052 Uiso 1 calc R 5 B
C35A C 0.259(4) 1.228(2) 1.0254(16) 0.036(8) Uani 0.532(9) d PU 7 B
H35A H 0.2094 1.2587 1.0516 0.044 Uiso 0.532(9) calc PR 7 B
C35B C 0.419(4) 1.205(3) 0.9592(13) 0.044(11) Uani 0.468(9) d PU 8 B
H35B H 0.4906 1.2176 0.9351 0.053 Uiso 0.468(9) calc PR 8 B
C36 C 0.3642(8) 1.2881(5) 0.9904(3) 0.0471(15) Uani 1 d . . .
H36 H 0.3889 1.3616 0.9933 0.057 Uiso 1 calc R 7 B
C37 C 0.5728(7) 0.6880(5) 0.8121(3) 0.0410(13) Uani 1 d . . .
H37A H 0.5865 0.6932 0.852 0.061 Uiso 1 calc R . .
H37B H 0.6043 0.6337 0.7903 0.061 Uiso 1 calc R . .
H37C H 0.4739 0.668 0.801 0.061 Uiso 1 calc R . .
C38 C 0.6841(10) 1.1625(6) 0.7748(4) 0.069(2) Uani 1 d . . .
H38A H 0.5828 1.1306 0.7658 0.103 Uiso 1 calc R . .
H38B H 0.7279 1.1888 0.7436 0.103 Uiso 1 calc R . .
H38C H 0.7086 1.2219 0.8087 0.103 Uiso 1 calc R . .
C39 C -0.1852(12) 0.8674(7) 1.2132(5) 0.093(4) Uani 1 d . . B
H39A H -0.211 0.8148 1.1766 0.14 Uiso 1 calc R . .
H39B H -0.2411 0.8363 1.2409 0.14 Uiso 1 calc R . .
H39C H -0.0863 0.8881 1.2247 0.14 Uiso 1 calc R . .
C40 C -0.0328(7) 1.3541(5) 1.1808(3) 0.0460(15) Uani 1 d . . B
H40A H 0.0658 1.3691 1.1897 0.069 Uiso 1 calc R . .
H40B H -0.0569 1.4112 1.2042 0.069 Uiso 1 calc R . .
H40C H -0.0502 1.3499 1.1413 0.069 Uiso 1 calc R . .
C41 C 0.3134(10) 0.4510(9) 0.8590(4) 0.088(3) Uani 1 d . . .
H41A H 0.3659 0.4934 0.8339 0.105 Uiso 1 calc R . .
H41B H 0.3717 0.4173 0.8721 0.105 Uiso 1 calc R . .
C42 C 0.2820(12) 0.5195(9) 0.9063(5) 0.103(4) Uani 1 d . . .
H42A H 0.2847 0.5852 0.8973 0.124 Uiso 1 calc R . .
H42B H 0.3503 0.5397 0.9392 0.124 Uiso 1 calc R . .
C43 C 0.1411(11) 0.4576(11) 0.9181(5) 0.101(4) Uani 1 d . . .
H43A H 0.145 0.4337 0.9523 0.121 Uiso 1 calc R . .
H43B H 0.0828 0.5006 0.9232 0.121 Uiso 1 calc R . .
C44 C 0.0860(11) 0.3674(8) 0.8696(6) 0.102(4) Uani 1 d . . .
H44A H 0.0012 0.3678 0.8515 0.123 Uiso 1 calc R . .
H44B H 0.0605 0.3003 0.881 0.123 Uiso 1 calc R . .
C45 C 0.8664(12) 1.0448(9) 0.6355(5) 0.086(3) Uani 1 d . . .
H45A H 0.8808 1.0116 0.6647 0.103 Uiso 1 calc R . .
H45B H 0.956 1.0736 0.6199 0.103 Uiso 1 calc R . .
C46 C 0.7618(13) 0.9657(8) 0.5915(6) 0.118(5) Uani 1 d . . .
H46A H 0.6991 0.9066 0.6057 0.142 Uiso 1 calc R . .
H46B H 0.8058 0.9363 0.5597 0.142 Uiso 1 calc R . .
C47 C 0.6795(11) 1.0293(10) 0.5731(5) 0.095(4) Uani 1 d . . .
H47A H 0.7007 1.0406 0.5357 0.115 Uiso 1 calc R . .
H47B H 0.5778 0.9919 0.5727 0.115 Uiso 1 calc R . .
C48 C 0.7308(14) 1.1268(8) 0.6155(6) 0.112(5) Uani 1 d . . .
H48A H 0.6511 1.1412 0.632 0.135 Uiso 1 calc R . .
H48B H 0.7815 1.1851 0.5983 0.135 Uiso 1 calc R . .
F1 F 0.3077(5) -0.0496(3) 0.5799(2) 0.0645(11) Uani 1 d . . .
F2 F 0.1654(5) 0.0327(3) 0.55965(19) 0.0612(11) Uani 1 d . . .
F3 F 0.1441(5) -0.0290(4) 0.6379(2) 0.0683(12) Uani 1 d . . .
F4 F 0.3751(5) 0.0697(4) 0.6677(2) 0.0653(12) Uani 1 d . . .
F5 F 0.3980(5) 0.1313(4) 0.5890(2) 0.0709(13) Uani 1 d . . .
F6 F 0.2338(5) 0.1520(3) 0.64658(19) 0.0586(10) Uani 1 d . . .
F7 F 0.8000(5) 0.4326(3) 0.84063(19) 0.0620(11) Uani 1 d . . .
F8 F 0.7729(6) 0.3783(4) 0.9218(2) 0.0721(13) Uani 1 d . . .
F9 F 0.5811(4) 0.3501(3) 0.86458(18) 0.0545(10) Uani 1 d . . .
F10 F 0.6659(5) 0.5288(3) 0.8682(2) 0.0646(12) Uani 1 d . . .
F11 F 0.8570(5) 0.5579(3) 0.92669(19) 0.0626(11) Uani 1 d . . .
F12 F 0.6360(5) 0.4748(4) 0.94955(19) 0.0673(12) Uani 1 d . . .
O1 O 0.1905(7) 0.3735(5) 0.8304(3) 0.0803(18) Uani 1 d . . .
O2 O 0.8215(7) 1.1275(5) 0.6590(3) 0.0762(17) Uani 1 d . . .
P1 P 0.27125(16) 0.05101(12) 0.61334(7) 0.0386(3) Uani 1 d . . .
P2 P 0.71955(17) 0.45419(12) 0.89554(7) 0.0387(3) Uani 1 d . . .
S1 S 0.38503(12) 0.37121(10) 0.39112(5) 0.0278(3) Uani 1 d . . .
S2 S 0.53468(13) 0.58711(10) 0.38005(6) 0.0337(3) Uani 1 d . . .
S3 S 0.99102(13) 0.45746(10) 0.61467(6) 0.0309(3) Uani 1 d . . .
S4 S 1.13978(12) 0.67404(10) 0.60415(6) 0.0289(3) Uani 1 d . . .
S5 S 0.14917(13) 0.32080(11) 0.29883(6) 0.0338(3) Uani 1 d . . .
S6 S 0.31800(17) 0.56541(15) 0.28800(8) 0.0510(4) Uani 1 d . . .
S7 S 1.20484(15) 0.48238(12) 0.70941(6) 0.0393(3) Uani 1 d . . .
S8 S 1.37650(14) 0.72222(11) 0.69530(6) 0.0347(3) Uani 1 d . . .
S9A S 0.5278(12) 0.2995(10) 0.4647(5) 0.047(3) Uani 0.441(8) d P 1 A
S9B S 0.7261(6) 0.3266(6) 0.5434(3) 0.0379(17) Uani 0.559(8) d P 2 A
S10A S 0.7923(6) 0.7211(4) 0.4509(2) 0.0316(11) Uani 0.571(8) d P 3 A
S10B S 1.0061(8) 0.7528(6) 0.5317(3) 0.0254(13) Uani 0.429(8) d P 4 A
S11 S 0.48441(13) 0.86592(10) 0.88914(6) 0.0295(3) Uani 1 d . . .
S12 S 0.55190(14) 1.08255(10) 0.87856(6) 0.0328(3) Uani 1 d . . .
S13 S -0.03086(14) 0.95583(10) 1.11341(6) 0.0311(3) Uani 1 d . . .
S14 S 0.03868(13) 1.17180(10) 1.10214(5) 0.0290(3) Uani 1 d . . .
S15 S 0.67405(14) 0.81756(11) 0.79893(6) 0.0336(3) Uani 1 d . . .
S16 S 0.74585(16) 1.06167(13) 0.78671(7) 0.0436(3) Uani 1 d . . .
S17 S -0.21708(16) 0.98445(13) 1.20834(7) 0.0420(3) Uani 1 d . . .
S18 S -0.14049(14) 1.22613(11) 1.19468(6) 0.0350(3) Uani 1 d . . .
S19A S 0.2745(9) 0.7960(6) 0.9640(4) 0.0366(17) Uani 0.479(8) d P 5 B
S19B S 0.0928(7) 0.8210(5) 1.0429(3) 0.0299(12) Uani 0.521(8) d P 6 B
S20A S 0.4289(7) 1.2151(4) 0.9484(3) 0.0340(11) Uani 0.532(9) d P 7 B
S20B S 0.2543(9) 1.2508(7) 1.0312(4) 0.0311(15) Uani 0.468(9) d P 8 B



#------------------ MOLECULAR GEOMETRY --------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.413(7) . ?
C1 S2 1.722(5) . ?
C1 S1 1.744(5) . ?
C2 C3 1.443(7) . ?
C2 C7 1.455(7) . ?
C3 C4 1.410(7) . ?
C3 S9A 1.614(13) . ?
C3 C13B 1.74(3) . ?
C4 C5 1.439(7) . ?
C4 S9B 1.672(9) . ?
C4 C13A 1.76(3) . ?
C5 C8 1.426(7) . ?
C5 C6 1.448(7) . ?
C6 C15A 1.40(2) . ?
C6 C7 1.412(7) . ?
C6 S10B 1.717(9) . ?
C7 C15B 1.37(3) . ?
C7 S10A 1.711(7) . ?
C8 S3 1.721(5) . ?
C8 S4 1.738(5) . ?
C9 C10 1.337(8) . ?
C9 S1 1.722(5) . ?
C9 S5 1.759(5) . ?
C10 S2 1.736(5) . ?
C10 S6 1.749(6) . ?
C11 C12 1.353(8) . ?
C11 S7 1.733(6) . ?
C11 S3 1.736(5) . ?
C12 S4 1.732(6) . ?
C12 S8 1.743(5) . ?
C13A C14 1.71(3) . ?
C13A H13A 0.93 . ?
C13B C14 1.45(2) . ?
C13B H13B 0.93 . ?
C14 S9B 1.529(9) . ?
C14 S9A 1.532(15) . ?
C14 H14 0.93 . ?
C15A C16 1.42(3) . ?
C15A H15A 0.93 . ?
C15B C16 1.59(3) . ?
C15B H15B 0.93 . ?
C16 S10B 1.531(10) . ?
C16 S10A 1.578(8) . ?
C16 H16 0.93 . ?
C17 S5 1.784(7) . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 S6 1.788(7) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 S7 1.780(7) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 S8 1.802(6) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C22 1.416(7) . ?
C21 S12 1.722(5) . ?
C21 S11 1.741(5) . ?
C22 C23 1.440(7) . ?
C22 C27 1.454(7) . ?
C23 C24 1.422(7) . ?
C23 S19A 1.613(9) . ?
C23 C33B 1.81(2) . ?
C24 C33A 1.44(3) . ?
C24 C25 1.441(7) . ?
C24 S19B 1.718(8) . ?
C25 C28 1.426(7) . ?
C25 C26 1.439(7) . ?
C26 C35A 1.41(3) . ?
C26 C27 1.411(7) . ?
C26 S20B 1.722(11) . ?
C27 C35B 1.44(3) . ?
C27 S20A 1.699(9) . ?
C28 S13 1.726(5) . ?
C28 S14 1.732(5) . ?
C29 C30 1.345(8) . ?
C29 S11 1.726(5) . ?
C29 S15 1.756(5) . ?
C30 S12 1.730(5) . ?
C30 S16 1.745(6) . ?
C31 C32 1.369(8) . ?
C31 S17 1.730(6) . ?
C31 S13 1.738(5) . ?
C32 S14 1.719(6) . ?
C32 S18 1.733(6) . ?
C33A C34 1.44(3) . ?
C33A H33A 0.93 . ?
C33B C34 1.42(3) . ?
C33B H33B 0.93 . ?
C34 S19B 1.552(10) . ?
C34 S19A 1.560(11) . ?
C34 H34 0.93 . ?
C35A C36 1.49(4) . ?
C35A H35A 0.93 . ?
C35B C36 1.49(4) . ?
C35B H35B 0.93 . ?
C36 S20B 1.524(12) . ?
C36 S20A 1.571(9) . ?
C36 H36 0.93 . ?
C37 S15 1.803(6) . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 S16 1.798(8) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 S17 1.783(8) . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C40 S18 1.807(7) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 O1 1.352(11) . ?
C41 C42 1.414(15) . ?
C41 H41A 0.97 . ?
C41 H41B 0.97 . ?
C42 C43 1.444(16) . ?
C42 H42A 0.97 . ?
C42 H42B 0.97 . ?
C43 C44 1.414(14) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 O1 1.422(12) . ?
C44 H44A 0.97 . ?
C44 H44B 0.97 . ?
C45 O2 1.374(11) . ?
C45 C46 1.423(15) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 C47 1.546(17) . ?
C46 H46A 0.97 . ?
C46 H46B 0.97 . ?
C47 C48 1.387(15) . ?
C47 H47A 0.97 . ?
C47 H47B 0.97 . ?
C48 O2 1.398(12) . ?
C48 H48A 0.97 . ?
C48 H48B 0.97 . ?
F1 P1 1.591(5) . ?
F2 P1 1.599(4) . ?
F3 P1 1.585(4) . ?
F4 P1 1.596(4) . ?
F5 P1 1.581(4) . ?
F6 P1 1.601(4) . ?
F7 P2 1.590(5) . ?
F8 P2 1.590(4) . ?
F9 P2 1.603(4) . ?
F10 P2 1.592(4) . ?
F11 P2 1.596(4) . ?
F12 P2 1.589(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S2 124.7(4) . . ?
C2 C1 S1 123.7(4) . . ?
S2 C1 S1 111.7(3) . . ?
C1 C2 C3 123.7(4) . . ?
C1 C2 C7 121.9(4) . . ?
C3 C2 C7 114.4(4) . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 S9A 113.4(6) . . ?
C2 C3 S9A 124.1(6) . . ?
C4 C3 C13B 111.0(9) . . ?
C2 C3 C13B 126.5(9) . . ?
S9A C3 C13B 2.4(12) . . ?
C3 C4 C5 123.5(4) . . ?
C3 C4 S9B 110.4(4) . . ?
C5 C4 S9B 126.0(4) . . ?
C3 C4 C13A 116.8(9) . . ?
C5 C4 C13A 119.6(9) . . ?
S9B C4 C13A 7.0(10) . . ?
C8 C5 C4 122.6(5) . . ?
C8 C5 C6 123.3(4) . . ?
C4 C5 C6 114.1(4) . . ?
C15A C6 C7 106.3(11) . . ?
C15A C6 C5 130.9(11) . . ?
C7 C6 C5 122.8(5) . . ?
C15A C6 S10B 7.3(12) . . ?
C7 C6 S10B 113.5(4) . . ?
C5 C6 S10B 123.6(4) . . ?
C15B C7 C6 110.8(13) . . ?
C15B C7 C2 126.5(13) . . ?
C6 C7 C2 122.6(5) . . ?
C15B C7 S10A 3.3(13) . . ?
C6 C7 S10A 112.8(4) . . ?
C2 C7 S10A 124.6(4) . . ?
C5 C8 S3 124.2(4) . . ?
C5 C8 S4 123.7(4) . . ?
S3 C8 S4 112.1(3) . . ?
C10 C9 S1 116.6(4) . . ?
C10 C9 S5 121.6(4) . . ?
S1 C9 S5 121.8(3) . . ?
C9 C10 S2 116.0(4) . . ?
C9 C10 S6 123.9(4) . . ?
S2 C10 S6 120.1(3) . . ?
C12 C11 S7 123.0(4) . . ?
C12 C11 S3 115.2(4) . . ?
S7 C11 S3 121.8(3) . . ?
C11 C12 S4 116.7(4) . . ?
C11 C12 S8 121.5(4) . . ?
S4 C12 S8 121.8(3) . . ?
C14 C13A C4 88.3(13) . . ?
C14 C13A H13A 135.8 . . ?
C4 C13A H13A 135.8 . . ?
C14 C13B C3 96.7(10) . . ?
C14 C13B H13B 131.6 . . ?
C3 C13B H13B 131.6 . . ?
C13B C14 S9B 123.5(11) . . ?
C13B C14 S9A 4.6(13) . . ?
S9B C14 S9A 118.9(6) . . ?
C13B C14 C13A 127.1(14) . . ?
S9B C14 C13A 4.8(12) . . ?
S9A C14 C13A 122.5(11) . . ?
C13B C14 H14 114.1 . . ?
S9B C14 H14 122.3 . . ?
S9A C14 H14 118.8 . . ?
C13A C14 H14 118.8 . . ?
C6 C15A C16 115.2(13) . . ?
C6 C15A H15A 122.4 . . ?
C16 C15A H15A 122.4 . . ?
C7 C15B C16 108.4(18) . . ?
C7 C15B H15B 125.8 . . ?
C16 C15B H15B 125.8 . . ?
C15A C16 S10B 13.8(8) . . ?
C15A C16 S10A 111.5(8) . . ?
S10B C16 S10A 125.3(5) . . ?
C15A C16 C15B 99.3(12) . . ?
S10B C16 C15B 113.0(10) . . ?
S10A C16 C15B 12.6(10) . . ?
C15A C16 H16 124.2 . . ?
S10B C16 H16 110.5 . . ?
S10A C16 H16 124.2 . . ?
C15B C16 H16 136.4 . . ?
S5 C17 H17A 109.5 . . ?
S5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S6 C18 H18A 109.5 . . ?
S6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S7 C19 H19A 109.5 . . ?
S7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S8 C20 H20A 109.5 . . ?
S8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S12 124.3(4) . . ?
C22 C21 S11 123.7(4) . . ?
S12 C21 S11 112.0(3) . . ?
C21 C22 C23 123.5(5) . . ?
C21 C22 C27 121.8(5) . . ?
C23 C22 C27 114.7(4) . . ?
C24 C23 C22 122.4(4) . . ?
C24 C23 S19A 113.3(5) . . ?
C22 C23 S19A 124.3(5) . . ?
C24 C23 C33B 109.1(9) . . ?
C22 C23 C33B 128.3(9) . . ?
S19A C23 C33B 5.0(11) . . ?
C23 C24 C33A 105.9(12) . . ?
C23 C24 C25 122.9(4) . . ?
C33A C24 C25 131.2(12) . . ?
C23 C24 S19B 112.4(4) . . ?
C33A C24 S19B 6.8(12) . . ?
C25 C24 S19B 124.7(4) . . ?
C28 C25 C26 123.4(4) . . ?
C28 C25 C24 122.2(4) . . ?
C26 C25 C24 114.5(4) . . ?
C35A C26 C27 109.3(17) . . ?
C35A C26 C25 127.4(17) . . ?
C27 C26 C25 123.3(5) . . ?
C35A C26 S20B 3.5(19) . . ?
C27 C26 S20B 112.8(5) . . ?
C25 C26 S20B 123.8(5) . . ?
C26 C27 C35B 108.7(15) . . ?
C26 C27 C22 122.2(5) . . ?
C35B C27 C22 128.9(15) . . ?
C26 C27 S20A 113.6(4) . . ?
C35B C27 S20A 6.9(15) . . ?
C22 C27 S20A 124.2(4) . . ?
C25 C28 S13 124.5(4) . . ?
C25 C28 S14 123.6(4) . . ?
S13 C28 S14 111.9(3) . . ?
C30 C29 S11 116.7(4) . . ?
C30 C29 S15 121.8(4) . . ?
S11 C29 S15 121.5(3) . . ?
C29 C30 S12 115.7(4) . . ?
C29 C30 S16 123.9(4) . . ?
S12 C30 S16 120.4(3) . . ?
C32 C31 S17 122.9(4) . . ?
C32 C31 S13 115.1(4) . . ?
S17 C31 S13 121.9(3) . . ?
C31 C32 S14 116.1(4) . . ?
C31 C32 S18 121.6(4) . . ?
S14 C32 S18 122.3(3) . . ?
C24 C33A C34 113.3(17) . . ?
C24 C33A H33A 123.4 . . ?
C34 C33A H33A 123.4 . . ?
C34 C33B C23 95.3(13) . . ?
C34 C33B H33B 132.3 . . ?
C23 C33B H33B 132.3 . . ?
C33B C34 C33A 116.3(14) . . ?
C33B C34 S19B 128.5(10) . . ?
C33A C34 S19B 12.3(11) . . ?
C33B C34 S19A 7.6(11) . . ?
C33A C34 S19A 109.5(11) . . ?
S19B C34 S19A 121.5(5) . . ?
C33B C34 H34 118.4 . . ?
C33A C34 H34 125.3 . . ?
S19B C34 H34 113.2 . . ?
S19A C34 H34 125.3 . . ?
C26 C35A C36 110(2) . . ?
C26 C35A H35A 125.1 . . ?
C36 C35A H35A 125.1 . . ?
C27 C35B C36 109(2) . . ?
C27 C35B H35B 125.6 . . ?
C36 C35B H35B 125.6 . . ?
C35B C36 C35A 103.2(17) . . ?
C35B C36 S20B 115.6(13) . . ?
C35A C36 S20B 12.4(13) . . ?
C35B C36 S20A 11.7(13) . . ?
C35A C36 S20A 113.8(12) . . ?
S20B C36 S20A 126.2(6) . . ?
C35B C36 H36 133.4 . . ?
C35A C36 H36 123.1 . . ?
S20B C36 H36 110.7 . . ?
S20A C36 H36 123.1 . . ?
S15 C37 H37A 109.5 . . ?
S15 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
S15 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S16 C38 H38A 109.5 . . ?
S16 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S16 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
S17 C39 H39A 109.5 . . ?
S17 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
S17 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S18 C40 H40A 109.5 . . ?
S18 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S18 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 109.1(9) . . ?
O1 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
O1 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 C43 106.1(9) . . ?
C41 C42 H42A 110.5 . . ?
C43 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
C43 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
C44 C43 C42 104.8(10) . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
C42 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
C43 C44 O1 109.3(8) . . ?
C43 C44 H44A 109.8 . . ?
O1 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
O1 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
O2 C45 C46 109.1(9) . . ?
O2 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O2 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 C47 104.1(8) . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 109 . . ?
C48 C47 C46 102.0(9) . . ?
C48 C47 H47A 111.4 . . ?
C46 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
C46 C47 H47B 111.4 . . ?
H47A C47 H47B 109.2 . . ?
C47 C48 O2 113.3(9) . . ?
C47 C48 H48A 108.9 . . ?
O2 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
O2 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C41 O1 C44 106.2(7) . . ?
C45 O2 C48 104.8(8) . . ?
F5 P1 F3 179.8(4) . . ?
F5 P1 F1 90.7(3) . . ?
F3 P1 F1 89.5(3) . . ?
F5 P1 F4 90.2(3) . . ?
F3 P1 F4 89.8(3) . . ?
F1 P1 F4 90.6(3) . . ?
F5 P1 F2 90.4(3) . . ?
F3 P1 F2 89.6(3) . . ?
F1 P1 F2 90.1(2) . . ?
F4 P1 F2 179.0(3) . . ?
F5 P1 F6 89.3(3) . . ?
F3 P1 F6 90.5(3) . . ?
F1 P1 F6 179.6(3) . . ?
F4 P1 F6 89.8(2) . . ?
F2 P1 F6 89.5(2) . . ?
F12 P2 F7 178.8(3) . . ?
F12 P2 F8 90.4(3) . . ?
F7 P2 F8 90.3(3) . . ?
F12 P2 F10 90.4(3) . . ?
F7 P2 F10 88.9(3) . . ?
F8 P2 F10 179.0(3) . . ?
F12 P2 F11 90.2(2) . . ?
F7 P2 F11 90.8(3) . . ?
F8 P2 F11 90.4(3) . . ?
F10 P2 F11 90.2(2) . . ?
F12 P2 F9 89.5(2) . . ?
F7 P2 F9 89.5(2) . . ?
F8 P2 F9 89.5(2) . . ?
F10 P2 F9 89.9(2) . . ?
F11 P2 F9 179.7(3) . . ?
C9 S1 C1 97.7(3) . . ?
C1 S2 C10 97.9(3) . . ?
C8 S3 C11 98.4(3) . . ?
C12 S4 C8 97.5(2) . . ?
C9 S5 C17 102.8(3) . . ?
C10 S6 C18 102.6(3) . . ?
C11 S7 C19 103.7(3) . . ?
C12 S8 C20 102.7(3) . . ?
C14 S9A C3 99.0(7) . . ?
C14 S9B C4 98.3(5) . . ?
C16 S10A C7 94.0(4) . . ?
C16 S10B C6 94.3(5) . . ?
C29 S11 C21 97.4(3) . . ?
C21 S12 C30 98.1(3) . . ?
C28 S13 C31 98.2(3) . . ?
C32 S14 C28 98.3(3) . . ?
C29 S15 C37 103.5(3) . . ?
C30 S16 C38 102.1(3) . . ?
C31 S17 C39 104.2(3) . . ?
C32 S18 C40 102.1(3) . . ?
C34 S19A C23 98.0(6) . . ?
C34 S19B C24 94.6(4) . . ?
C36 S20A C27 93.4(5) . . ?
C36 S20B C26 93.8(6) . . ?

####################################################################### 
# 
# 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_sads14
_database_code_depnum_ccdc_archive 'CCDC 1834564'
_audit_update_record             
;
2018-04-03 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

_audit_creation_date             2015-06-15T15:03:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         '4(C20 H16 S10), 3(C H2 Cl2)'
_chemical_formula_sum            'C83 H70 Cl6 S40'
_chemical_formula_weight         2562.49

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7820(10)
_cell_length_b                   7.6580(5)
_cell_length_c                   23.794(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.090(7)
_cell_angle_gamma                90
_cell_volume                     2801.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14076
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.5

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1310
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            31885
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_reflns_number_total             6374
_reflns_number_gt                4209
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1127P)²+9.4394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6374
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2483
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.547

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.1478(3) 0.8457(7) 0.1623(2) 0.0362(11) Uani 1 d . . .
C2 C -0.0088(4) 0.8217(8) 0.1819(2) 0.0423(13) Uani 1 d . . .
C3 C 0.0235(3) 0.9680(8) 0.2083(2) 0.0427(13) Uani 1 d . . .
C4 C -0.1593(6) 0.7395(17) 0.1041(4) 0.100(4) Uani 1 d . . .
H4A H -0.1603 0.8571 0.0899 0.151 Uiso 1 calc R . .
H4B H -0.2176 0.6948 0.0969 0.151 Uiso 1 calc R . .
H4C H -0.125 0.6678 0.0846 0.151 Uiso 1 calc R . .
C5 C 0.0171(7) 1.3035(12) 0.2499(5) 0.100(3) Uani 1 d . . .
H5A H 0.0763 1.2973 0.2715 0.149 Uiso 1 calc R . .
H5B H -0.0142 1.3867 0.2675 0.149 Uiso 1 calc R . .
H5C H 0.016 1.3392 0.211 0.149 Uiso 1 calc R . .
C6 C 0.2167(3) 0.8354(7) 0.1371(2) 0.0362(11) Uani 1 d . . .
C7 C 0.2821(3) 0.9703(7) 0.1400(2) 0.0343(11) Uani 1 d . . .
C8 C 0.3348(3) 0.9855(7) 0.1008(2) 0.0374(12) Uani 1 d . . .
C9 C 0.4030(3) 1.1244(6) 0.11605(18) 0.0284(10) Uani 1 d . . .
H9 H 0.4456 1.1503 0.096 0.034 Uiso 1 calc R . .
C10 C 0.3912(4) 1.2075(10) 0.1655(3) 0.0575(17) Uani 1 d . . .
H10 H 0.4255 1.3012 0.1819 0.069 Uiso 1 calc R . .
C11 C 0.3239(3) 0.8690(7) 0.0503(2) 0.0327(11) Uani 1 d . . .
C12 C 0.2802(3) 0.7072(7) 0.0596(2) 0.0367(11) Uani 1 d . . .
C13 C 0.2312(3) 0.6866(7) 0.1007(2) 0.0371(11) Uani 1 d . . .
C14 C 0.1965(4) 0.5032(7) 0.1028(2) 0.0422(13) Uani 1 d . . .
H14 H 0.1611 0.4636 0.1265 0.051 Uiso 1 calc R . .
C15 C 0.2273(4) 0.4061(9) 0.0631(3) 0.0595(17) Uani 1 d . . .
H15 H 0.2153 0.2876 0.0579 0.071 Uiso 1 calc R . .
C16 C 0.3475(3) 0.9120(7) -0.0001(2) 0.0374(12) Uani 1 d . . A
C17 C 0.3603(4) 0.9220(9) -0.1082(2) 0.0496(15) Uani 1 d . . A
C18 C 0.3808(4) 1.0838(9) -0.0881(2) 0.0496(15) Uani 1 d . . .
C19 C 0.2608(6) 0.7375(17) -0.1979(4) 0.106(4) Uani 1 d . . A
H19A H 0.2146 0.816 -0.1949 0.159 Uiso 1 calc R . .
H19B H 0.2605 0.6395 -0.1728 0.159 Uiso 1 calc R . .
H19C H 0.2526 0.6972 -0.237 0.159 Uiso 1 calc R . .
C20 C 0.4781(6) 1.3859(11) -0.0885(4) 0.084(2) Uani 1 d . . .
H20A H 0.472 1.3907 -0.0493 0.126 Uiso 0.852(8) calc PR 1 A
H20B H 0.4795 1.5024 -0.1032 0.126 Uiso 0.852(8) calc PR 1 A
H20C H 0.5312 1.3267 -0.09 0.126 Uiso 0.852(8) calc PR 1 A
H20D H 0.4419 1.4374 -0.0655 0.126 Uiso 0.148(8) d PR 2 A
H20E H 0.4922 1.4721 -0.1143 0.126 Uiso 0.148(8) d PR 2 A
H20F H 0.5307 1.3433 -0.0637 0.126 Uiso 0.148(8) d PR 2 A
S1 S 0.06142(9) 0.6937(2) 0.15099(6) 0.0453(4) Uani 1 d . . .
S2 S 0.13182(10) 1.0164(2) 0.20850(7) 0.0481(4) Uani 1 d . . .
S3 S -0.11273(11) 0.7370(3) 0.17985(8) 0.0652(5) Uani 1 d . . .
S4 S -0.03199(12) 1.0963(3) 0.24907(8) 0.0626(5) Uani 1 d . . .
S5 S 0.31057(11) 1.1272(2) 0.19390(7) 0.0555(4) Uani 1 d . . .
S6 S 0.28766(12) 0.5126(2) 0.02446(8) 0.0580(5) Uani 1 d . . .
S7 S 0.33906(13) 0.7672(2) -0.05847(7) 0.0584(5) Uani 1 d . . .
S8 S 0.38722(11) 1.1182(2) -0.01399(6) 0.0472(4) Uani 1 d . . A
S9 S 0.36251(13) 0.8483(3) -0.17745(7) 0.0707(6) Uani 1 d . . .
S10A S 0.3874(2) 1.2696(4) -0.13173(10) 0.0611(9) Uani 0.852(8) d P 1 A
S10B S 0.4255(14) 1.215(3) -0.1275(6) 0.0611(9) Uani 0.148(8) d P 2 A



#------------------ MOLECULAR GEOMETRY --------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.358(7) . ?
C1 S2 1.763(5) . ?
C1 S1 1.767(5) . ?
C2 C3 1.328(9) . ?
C2 S3 1.754(6) . ?
C2 S1 1.760(6) . ?
C3 S2 1.748(6) . ?
C3 S4 1.750(6) . ?
C4 S3 1.787(9) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 S4 1.764(9) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C7 1.450(8) . ?
C6 C13 1.480(7) . ?
C7 C8 1.389(7) . ?
C7 S5 1.740(5) . ?
C8 C11 1.474(7) . ?
C8 C9 1.499(7) . ?
C9 C10 1.386(8) . ?
C9 H9 0.93 . ?
C10 S5 1.687(7) . ?
C10 H10 0.93 . ?
C11 C16 1.374(7) . ?
C11 C12 1.459(8) . ?
C12 C13 1.387(7) . ?
C12 S6 1.725(5) . ?
C13 C14 1.513(8) . ?
C14 C15 1.376(9) . ?
C14 H14 0.93 . ?
C15 S6 1.677(7) . ?
C15 H15 0.93 . ?
C16 S8 1.758(6) . ?
C16 S7 1.759(5) . ?
C17 C18 1.341(10) . ?
C17 S9 1.750(6) . ?
C17 S7 1.759(6) . ?
C18 S10B 1.637(15) . ?
C18 S8 1.763(6) . ?
C18 S10A 1.778(7) . ?
C19 S9 1.783(9) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 S10B 1.709(19) . ?
C20 S10A 1.798(9) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C20 H20D 0.9604 . ?
C20 H20E 0.9602 . ?
C20 H20F 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 S2 124.1(4) . . ?
C6 C1 S1 124.3(4) . . ?
S2 C1 S1 111.6(3) . . ?
C3 C2 S3 125.5(4) . . ?
C3 C2 S1 117.1(4) . . ?
S3 C2 S1 117.1(4) . . ?
C2 C3 S2 116.8(4) . . ?
C2 C3 S4 123.3(4) . . ?
S2 C3 S4 119.4(4) . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S4 C5 H5A 109.5 . . ?
S4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 C7 124.7(5) . . ?
C1 C6 C13 123.2(5) . . ?
C7 C6 C13 112.0(4) . . ?
C8 C7 C6 123.7(5) . . ?
C8 C7 S5 110.1(4) . . ?
C6 C7 S5 126.1(4) . . ?
C7 C8 C11 121.3(5) . . ?
C7 C8 C9 113.8(4) . . ?
C11 C8 C9 124.9(4) . . ?
C10 C9 C8 107.7(4) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
C9 C10 S5 115.6(5) . . ?
C9 C10 H10 122.2 . . ?
S5 C10 H10 122.2 . . ?
C16 C11 C12 124.5(5) . . ?
C16 C11 C8 124.1(5) . . ?
C12 C11 C8 111.3(4) . . ?
C13 C12 C11 124.1(5) . . ?
C13 C12 S6 110.7(4) . . ?
C11 C12 S6 125.1(4) . . ?
C12 C13 C6 120.7(5) . . ?
C12 C13 C14 113.2(5) . . ?
C6 C13 C14 126.2(5) . . ?
C15 C14 C13 106.9(5) . . ?
C15 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
C14 C15 S6 116.6(5) . . ?
C14 C15 H15 121.7 . . ?
S6 C15 H15 121.7 . . ?
C11 C16 S8 123.9(4) . . ?
C11 C16 S7 123.5(4) . . ?
S8 C16 S7 112.6(3) . . ?
C18 C17 S9 125.4(5) . . ?
C18 C17 S7 116.8(4) . . ?
S9 C17 S7 117.6(4) . . ?
C17 C18 S10B 117.5(8) . . ?
C17 C18 S8 116.7(5) . . ?
S10B C18 S8 123.2(7) . . ?
C17 C18 S10A 124.9(5) . . ?
S10B C18 S10A 24.0(8) . . ?
S8 C18 S10A 117.8(4) . . ?
S9 C19 H19A 109.5 . . ?
S9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S10B C20 S10A 23.6(7) . . ?
S10B C20 H20A 114.5 . . ?
S10A C20 H20A 109.5 . . ?
S10B C20 H20B 124.3 . . ?
S10A C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S10B C20 H20C 86.5 . . ?
S10A C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S10B C20 H20D 110.2 . . ?
S10A C20 H20D 91.7 . . ?
H20A C20 H20D 39.4 . . ?
H20B C20 H20D 83.8 . . ?
H20C C20 H20D 148.3 . . ?
S10B C20 H20E 109.6 . . ?
S10A C20 H20E 104.2 . . ?
H20A C20 H20E 133 . . ?
H20B C20 H20E 26 . . ?
H20C C20 H20E 88.4 . . ?
H20D C20 H20E 109.5 . . ?
S10B C20 H20F 108.6 . . ?
S10A C20 H20F 130.4 . . ?
H20A C20 H20F 71.3 . . ?
H20B C20 H20F 116.8 . . ?
H20C C20 H20F 38.9 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C2 S1 C1 96.2(3) . . ?
C3 S2 C1 96.8(3) . . ?
C2 S3 C4 101.1(4) . . ?
C3 S4 C5 103.7(3) . . ?
C10 S5 C7 92.8(3) . . ?
C15 S6 C12 92.6(3) . . ?
C16 S7 C17 96.6(3) . . ?
C16 S8 C18 96.4(3) . . ?
C17 S9 C19 101.6(4) . . ?
C18 S10A C20 101.9(4) . . ?
C18 S10B C20 112.2(9) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.015 0.000 222 62 ' '
2 0.500 -0.032 0.500 222 62 ' '
_platon_squeeze_details          
;
The unit cell contains disordered dichloromethane molecules which were not
modelled but the corresponding density was taken into account using
SQUEEZE/PLATON procedure. The unit cell contains 2 holes with disordered solvent
and each hole of 222 A3 contains about 62 electrons which corresponds to about
1.5 dichloromethane molecules. The solvent composition (3 dichloromethane
molecules per unit cell) was included in the calculation of the empirical formula, formula weight, density, linear absorption coefficient and F(000).
;
# start Validation Reply Form
_vrf_CHEMW03_I                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The unit cell contains three disordered dichloromethane molecules
which were not modelled but the corresponding scattering contribution were 
taken into account using SQUEEZE/PLATON procedure.
The solvent composition was included in the calculation of the empirical 
formula, molecular weight,density, linear absorption coefficient and F(000).

;
_vrf_PLAT051_I                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      15.62 %     
RESPONSE: The unit cell contains three disordered dichloromethane molecules
which were not modelled but the corresponding scattering contribution were 
taken into account using SQUEEZE/PLATON procedure.
The solvent composition was included in the calculation of the empirical 
formula, molecular weight,density, linear absorption coefficient and F(000).
;
# end Validation Reply Form

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1834566'
_audit_update_record             
;
2018-04-03 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

_audit_creation_date             2015-10-23T14:53:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C15 H10 O1 S6'
_chemical_formula_sum            'C15 H10 O S6'
_chemical_formula_weight         398.59

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.596(2)
_cell_length_b                   17.727(2)
_cell_length_c                   24.210(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3260.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2351
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      25.54

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            18049
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_full        25.54
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_reflns_number_total             3033
_reflns_number_gt                1536
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0430P)²+7.8578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3033
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1576
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.363

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.2862(8) 0.0917(3) 0.2979(2) 0.0320(14) Uani 1 d . . .
C2 C 0.1888(9) -0.0025(4) 0.3764(2) 0.0465(18) Uani 1 d . . .
C3 C 0.2364(9) 0.0600(4) 0.4029(2) 0.0403(17) Uani 1 d . . .
C4 C 0.2868(12) -0.1270(5) 0.4388(3) 0.089(3) Uani 1 d . . .
H4A H 0.3669 -0.1446 0.411 0.133 Uiso 1 calc R . .
H4B H 0.2488 -0.1688 0.461 0.133 Uiso 1 calc R . .
H4C H 0.345 -0.0906 0.4618 0.133 Uiso 1 calc R . .
C5 C 0.2462(15) 0.1672(5) 0.4858(3) 0.094(3) Uani 1 d . . .
H5A H 0.3634 0.1832 0.4768 0.142 Uiso 1 calc R . .
H5B H 0.2223 0.1783 0.5239 0.142 Uiso 1 calc R . .
H5C H 0.1633 0.1934 0.4628 0.142 Uiso 1 calc R . .
C6 C 0.3196(7) 0.1279(3) 0.2481(2) 0.0271(13) Uani 1 d . . A
C7 C 0.3928(7) 0.2050(3) 0.2446(2) 0.0289(14) Uani 1 d . . .
C8A C 0.455(4) 0.2559(16) 0.2853(8) 0.0338(15) Uani 0.576(5) d P 1 A
H8A H 0.4602 0.2447 0.3227 0.041 Uiso 0.576(5) calc PR 1 A
C8B C 0.488(8) 0.314(3) 0.200(3) 0.0571(15) Uani 0.424(5) d P 2 A
H8B H 0.5163 0.3479 0.1714 0.069 Uiso 0.424(5) calc PR 2 A
C9 C 0.5100(9) 0.3270(4) 0.2622(3) 0.0494(19) Uani 1 d . . .
H9 H 0.5495 0.3675 0.2833 0.059 Uiso 1 calc R 1 A
C10 C 0.4149(8) 0.2406(3) 0.1942(3) 0.0358(15) Uani 1 d . . A
C11 C 0.3710(9) 0.2073(4) 0.1416(3) 0.0474(19) Uani 1 d . . .
C12 C 0.3072(8) 0.1302(4) 0.1455(2) 0.0400(16) Uani 1 d . . A
C13 C 0.2838(7) 0.0926(3) 0.1952(2) 0.0294(14) Uani 1 d . . .
C14A C 0.264(5) 0.077(2) 0.1002(9) 0.0501(17) Uani 0.576(5) d P 4 A
H14A H 0.2778 0.0879 0.0629 0.06 Uiso 0.576(5) calc PR 4 A
C14B C 0.213(5) 0.0255(14) 0.1816(14) 0.0431(12) Uani 0.424(5) d P 3 A
H14B H 0.1747 -0.0091 0.2078 0.052 Uiso 0.424(5) calc PR 3 A
C15 C 0.2025(9) 0.0111(5) 0.1195(3) 0.058(2) Uani 1 d . . .
H15 H 0.1688 -0.0342 0.1032 0.069 Uiso 1 calc R 3 A
O1 O 0.3889(8) 0.2410(3) 0.09692(18) 0.0741(17) Uani 1 d . . A
S1 S 0.2130(2) -0.00100(9) 0.30461(6) 0.0416(5) Uani 1 d . . .
S2 S 0.3124(3) 0.13503(10) 0.36250(6) 0.0439(5) Uani 1 d . . .
S3 S 0.0978(3) -0.08375(11) 0.40617(8) 0.0659(7) Uani 1 d . . .
S4 S 0.2271(4) 0.06935(12) 0.47466(7) 0.0770(8) Uani 1 d . . .
S5A S 0.4953(16) 0.3287(5) 0.1955(5) 0.0571(15) Uani 0.576(5) d P 1 A
S5B S 0.4456(13) 0.2598(5) 0.3019(2) 0.0338(15) Uani 0.424(5) d P 2 A
S6A S 0.2091(8) 0.00084(19) 0.1860(2) 0.0431(12) Uani 0.576(5) d P 4 A
S6B S 0.2587(16) 0.0871(7) 0.0862(2) 0.0501(17) Uani 0.424(5) d P 3 A



#------------------ MOLECULAR GEOMETRY --------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.388(7) . ?
C1 S1 1.742(6) . ?
C1 S2 1.755(6) . ?
C2 C3 1.330(9) . ?
C2 S1 1.749(6) . ?
C2 S3 1.752(7) . ?
C3 S4 1.747(6) . ?
C3 S2 1.749(6) . ?
C4 S3 1.809(9) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 S4 1.761(8) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C13 1.452(7) . ?
C6 C7 1.476(8) . ?
C7 C10 1.384(7) . ?
C7 C8A 1.42(2) . ?
C7 S5B 1.742(9) . ?
C8A C9 1.44(3) . ?
C8A H8A 0.93 . ?
C8B C10 1.43(5) . ?
C8B C9 1.54(7) . ?
C8B H8B 0.93 . ?
C9 S5A 1.620(16) . ?
C9 S5B 1.607(11) . ?
C9 H9 0.93 . ?
C10 C11 1.442(9) . ?
C10 S5A 1.677(11) . ?
C11 O1 1.244(7) . ?
C11 C12 1.453(9) . ?
C12 C13 1.387(8) . ?
C12 C14A 1.48(3) . ?
C12 S6B 1.668(11) . ?
C13 C14B 1.34(3) . ?
C13 S6A 1.736(7) . ?
C14A C15 1.34(3) . ?
C14A H14A 0.93 . ?
C14B C15 1.53(3) . ?
C14B H14B 0.93 . ?
C15 S6A 1.621(9) . ?
C15 S6B 1.627(14) . ?
C15 H15 0.93 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 S1 125.2(4) . . ?
C6 C1 S2 123.4(5) . . ?
S1 C1 S2 111.4(3) . . ?
C3 C2 S1 115.9(5) . . ?
C3 C2 S3 126.5(5) . . ?
S1 C2 S3 117.6(4) . . ?
C2 C3 S4 123.2(5) . . ?
C2 C3 S2 117.0(4) . . ?
S4 C3 S2 119.8(4) . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S4 C5 H5A 109.5 . . ?
S4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 C13 122.1(5) . . ?
C1 C6 C7 123.2(5) . . ?
C13 C6 C7 114.7(5) . . ?
C10 C7 C8A 106.3(11) . . ?
C10 C7 C6 121.3(5) . . ?
C8A C7 C6 132.4(11) . . ?
C10 C7 S5B 114.8(5) . . ?
C8A C7 S5B 9.5(12) . . ?
C6 C7 S5B 123.8(5) . . ?
C7 C8A C9 112.7(14) . . ?
C7 C8A H8A 123.7 . . ?
C9 C8A H8A 123.7 . . ?
C10 C8B C9 105(3) . . ?
C10 C8B H8B 127.3 . . ?
C9 C8B H8B 127.3 . . ?
C8A C9 S5A 112.5(10) . . ?
C8A C9 S5B 14.4(9) . . ?
S5A C9 S5B 126.1(6) . . ?
C8A C9 C8B 103(2) . . ?
S5A C9 C8B 10(2) . . ?
S5B C9 C8B 116.6(19) . . ?
C8A C9 H9 123.7 . . ?
S5A C9 H9 123.7 . . ?
S5B C9 H9 110 . . ?
C8B C9 H9 133.4 . . ?
C7 C10 C8B 113(3) . . ?
C7 C10 C11 124.2(6) . . ?
C8B C10 C11 123(3) . . ?
C7 C10 S5A 116.9(6) . . ?
C8B C10 S5A 5(3) . . ?
C11 C10 S5A 118.9(6) . . ?
O1 C11 C10 123.1(7) . . ?
O1 C11 C12 123.0(6) . . ?
C10 C11 C12 113.9(5) . . ?
C13 C12 C11 123.4(6) . . ?
C13 C12 C14A 107.8(12) . . ?
C11 C12 C14A 128.7(12) . . ?
C13 C12 S6B 119.8(6) . . ?
C11 C12 S6B 116.7(6) . . ?
C14A C12 S6B 12.4(13) . . ?
C14B C13 C12 105.3(14) . . ?
C14B C13 C6 132.2(15) . . ?
C12 C13 C6 122.2(5) . . ?
C14B C13 S6A 8.4(15) . . ?
C12 C13 S6A 112.4(5) . . ?
C6 C13 S6A 125.4(4) . . ?
C15 C14A C12 111.9(15) . . ?
C15 C14A H14A 124 . . ?
C12 C14A H14A 124 . . ?
C13 C14B C15 114(2) . . ?
C13 C14B H14B 122.9 . . ?
C15 C14B H14B 122.9 . . ?
C14A C15 C14B 100.3(16) . . ?
C14A C15 S6A 115.6(12) . . ?
C14B C15 S6A 16.1(10) . . ?
C14A C15 S6B 10.1(14) . . ?
C14B C15 S6B 109.6(11) . . ?
S6A C15 S6B 125.2(6) . . ?
C14A C15 H15 134.4 . . ?
C14B C15 H15 125.2 . . ?
S6A C15 H15 109.4 . . ?
S6B C15 H15 125.2 . . ?
C1 S1 C2 98.2(3) . . ?
C3 S2 C1 97.4(3) . . ?
C2 S3 C4 102.4(4) . . ?
C3 S4 C5 104.0(3) . . ?
C9 S5A C10 91.5(5) . . ?
C9 S5B C7 90.4(4) . . ?
C15 S6A C13 91.9(4) . . ?
C15 S6B C12 90.6(4) . . ?

