# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_DK145_1
_database_code_depnum_ccdc_archive 'CCDC 2012842'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream generated by an Oxford 
Cryosystems Desktop cooler with a nominal stability of 2K. 
;
_refine_special_details          
; 
? 
;

# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.1174(16)
_cell_length_b                   21.497(3)
_cell_length_c                   18.729(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.249(6)
_cell_angle_gamma                90
_cell_volume                     5281.1(13)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C102 H140 Cl4 O8 S4 
# Dc =      1.11 Fooo =   1896.00 Mu =     21.41 M =   1764.30
# Found Formula = C106 H148.00 Cl4.00 O8 S4 
# Dc =      1.14 FOOO =   1960.00 Mu =     21.55 M =   1820.41

_chemical_formula_sum            'C106 H148.00 Cl4.00 O8 S4'
_chemical_formula_moiety         'C106 H148.00 Cl4.00 O8 S4'
_chemical_compound_source        .
_chemical_formula_weight         1820.41


_cell_measurement_reflns_used    318
_cell_measurement_theta_min      12
_cell_measurement_theta_max      52
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.261
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_max          0.379

_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1960.000
_exptl_absorpt_coefficient_mu    2.155

# Sheldrick geometric approximatio 0.47 0.57 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.57
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      200
_diffrn_reflns_number            119785
_diffrn_reflns_av_unetI/netI     0.050
_reflns_number_total             19318
_diffrn_reflns_av_R_equivalents  0.039
# Number of reflections without Friedels Law is 19318 
# Number of reflections with Friedels Law is 9973 
# Theoretical number of reflections is about 9713 


_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         68.450
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        68.450
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -25
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.99
_oxford_diffrn_Wilson_scale      150.72

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.66
_refine_diff_density_max         0.76


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     244
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         19318
_oxford_refine_ls_R_factor_ref   0.0604
_refine_ls_wR_factor_ref         0.1448
_refine_ls_goodness_of_fit_ref   1.0098
_refine_ls_shift/su_max          0.0013923
_refine_ls_shift/su_mean         0.0000387


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        19318
_refine_ls_R_factor_all          0.0604
_refine_ls_wR_factor_all         0.1448

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                18446
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_gt          0.1417

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                  0.0127(15) # for 9072 Friedel pairs 
_oxford_Bijvoet_difference       0.012(2) # for 9072 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          0.018(12) # for 9345 Friedel pairs 
_refine_ls_abs_structure_Flack   0.012(2)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 9072 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.55 3.14 0.812 0.704E-01 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S2 S 0.87925(6) 0.54570(5) 0.53587(5) 0.0342 1.0000 Uani . . . . . .
S14 S 0.85450(6) 0.90532(5) 0.45457(4) 0.0343 1.0000 Uani . . . . . .
O45 O 0.7746(2) 0.67259(13) 0.55549(13) 0.0396 1.0000 Uani D . . . . .
O46 O 0.73234(17) 0.80809(12) 0.53435(13) 0.0354 1.0000 Uani . . . . . .
O52 O 0.81593(18) 0.77036(12) 0.40663(14) 0.0367 1.0000 Uani D . . . . .
O53 O 0.80965(16) 0.63138(10) 0.41883(12) 0.0285 1.0000 Uani . . . . . .
C1 C 0.8909(2) 0.59828(15) 0.60787(18) 0.0307 1.0000 Uani . . . . . .
C3 C 0.9570(2) 0.58196(14) 0.47039(17) 0.0272 1.0000 Uani . . . . . .
C4 C 1.0613(2) 0.57107(15) 0.47052(18) 0.0298 1.0000 Uani . . . . . .
C5 C 1.1240(2) 0.59835(16) 0.41957(18) 0.0312 1.0000 Uani . . . . . .
C6 C 1.0776(2) 0.63743(16) 0.36969(19) 0.0326 1.0000 Uani . . . . . .
C7 C 0.9742(2) 0.64958(15) 0.36779(17) 0.0284 1.0000 Uani . . . . . .
C8 C 0.9302(2) 0.69540(14) 0.31173(19) 0.0308 1.0000 Uani . . . . . .
C9 C 0.9621(2) 0.76276(14) 0.33479(16) 0.0275 1.0000 Uani . . . . . .
C10 C 1.0502(3) 0.78837(16) 0.30913(19) 0.0367 1.0000 Uani . . . . . .
C11 C 1.0861(3) 0.84778(16) 0.3290(2) 0.0386 1.0000 Uani . . . . . .
C12 C 1.0253(3) 0.88106(16) 0.37537(19) 0.0342 1.0000 Uani . . . . . .
C13 C 0.9346(2) 0.85660(15) 0.40186(16) 0.0281 1.0000 Uani . . . . . .
C15 C 0.8791(3) 0.87556(15) 0.54217(17) 0.0308 1.0000 Uani . . . . . .
C16 C 0.9588(3) 0.89969(15) 0.58122(19) 0.0338 1.0000 Uani . . . . . .
C17 C 0.9804(3) 0.87886(16) 0.6504(2) 0.0374 1.0000 Uani . . . . . .
C18 C 0.9206(3) 0.83182(17) 0.67709(19) 0.0384 1.0000 Uani . . . . . .
C19 C 0.8383(3) 0.80624(15) 0.63974(18) 0.0313 1.0000 Uani D . . . . .
C20 C 0.7786(2) 0.75186(14) 0.6759(2) 0.0330 1.0000 Uani D . . . . .
C21 C 0.8385(3) 0.69087(16) 0.67010(18) 0.0342 1.0000 Uani D . . . . .
C22 C 0.8981(3) 0.67298(18) 0.72841(19) 0.0423 1.0000 Uani . . . . . .
C23 C 0.9564(3) 0.61812(19) 0.7278(2) 0.0458 1.0000 Uani . . . . . .
C24 C 0.9508(3) 0.58171(16) 0.6666(2) 0.0385 1.0000 Uani . . . . . .
C25 C 0.8348(2) 0.65364(16) 0.60944(17) 0.0306 1.0000 Uani . . . . . .
C26 C 0.8157(2) 0.83012(16) 0.57291(17) 0.0302 1.0000 Uani . . . . . .
C27 C 0.9026(2) 0.79700(15) 0.38251(16) 0.0266 1.0000 Uani . . . . . .
C28 C 0.9142(2) 0.62035(14) 0.41838(17) 0.0266 1.0000 Uani . . . . . .
C29 C 1.2390(3) 0.5851(2) 0.4177(2) 0.0461 1.0000 Uani D . . . . .
C30 C 1.2791(4) 0.5649(4) 0.4887(3) 0.0886 1.0000 Uani D . . . . .
C31 C 1.2544(4) 0.5307(3) 0.3664(4) 0.0894 1.0000 Uani D . . . . .
C32 C 1.2975(3) 0.6402(3) 0.3914(4) 0.0911 1.0000 Uani D . . . . .
C33 C 1.1867(4) 0.8717(2) 0.2991(4) 0.0759 1.0000 Uani D . . . . .
C34 C 1.2692(4) 0.8240(3) 0.3064(4) 0.0888 1.0000 Uani D . . . . .
C35 C 1.1713(6) 0.8781(3) 0.2144(4) 0.1033 1.0000 Uani D . . . . .
C36 C 1.2154(5) 0.9334(3) 0.3261(5) 0.1041 1.0000 Uani D . . . . .
C37 C 1.0664(4) 0.9094(2) 0.6935(3) 0.0590 1.0000 Uani D . . . . .
C38 C 1.1656(5) 0.9102(4) 0.6496(4) 0.0916 1.0000 Uani D . . . . .
C39 C 1.0387(5) 0.9772(2) 0.7080(3) 0.0751 1.0000 Uani D . . . . .
C40 C 1.0879(6) 0.8753(3) 0.7629(4) 0.0955 1.0000 Uani D . . . . .
C41 C 1.0218(4) 0.6002(2) 0.7921(2) 0.0756 1.0000 Uani D . . . . .
C47 C 0.6427(3) 0.8464(3) 0.5408(3) 0.0584 1.0000 Uani . . . . . .
C48 C 0.5580(4) 0.8165(4) 0.4948(4) 0.0875 1.0000 Uani D . . . . .
C49 C 0.4680(6) 0.8567(4) 0.4897(5) 0.1166 1.0000 Uani D . . . . .
C50 C 0.4843(7) 0.9111(5) 0.4349(6) 0.1414 1.0000 Uani D . . . . .
C51 C 0.5275(6) 0.7566(5) 0.5279(5) 0.1130 1.0000 Uani . . . . . .
C54 C 0.7505(3) 0.58537(17) 0.3809(2) 0.0383 1.0000 Uani . . . . . .
C55 C 0.6389(3) 0.6039(2) 0.3862(4) 0.0714 1.0000 Uani D . . . . .
C56 C 0.5760(4) 0.5558(3) 0.3466(4) 0.0926 1.0000 Uani D . . . . .
C57 C 0.5670(5) 0.4959(3) 0.3952(5) 0.1089 1.0000 Uani D . . . . .
C58 C 0.6207(4) 0.6651(3) 0.3559(4) 0.0863 1.0000 Uani . . . . . .
C420 C 1.0894(11) 0.6484(6) 0.8171(7) 0.0853 0.334(9) Uani D . P 1 1 .
C421 C 1.0364(6) 0.6477(4) 0.8465(4) 0.0888 0.666(9) Uani D . P 1 2 .
C430 C 0.9357(10) 0.5784(7) 0.8488(6) 0.0779 0.334(9) Uani D . P 1 1 .
C431 C 0.9897(7) 0.5351(4) 0.8207(4) 0.0967 0.666(9) Uani D . P 1 2 .
C440 C 1.0860(12) 0.5406(6) 0.7881(8) 0.0903 0.334(9) Uani D . P 1 1 .
C441 C 1.1360(6) 0.5837(4) 0.7618(5) 0.0917 0.666(9) Uani D . P 1 2 .
H41 H 1.0875 0.5453 0.5062 0.0348 1.0000 Uiso R . . . . .
H61 H 1.1173 0.6567 0.3357 0.0401 1.0000 Uiso R . . . . .
H81 H 0.9534 0.6858 0.2688 0.0342 1.0000 Uiso R . . . . .
H82 H 0.8587 0.6933 0.3138 0.0356 1.0000 Uiso R . . . . .
H101 H 1.0883 0.7656 0.2772 0.0433 1.0000 Uiso R . . . . .
H121 H 1.0461 0.9218 0.3889 0.0411 1.0000 Uiso R . . . . .
H161 H 0.9983 0.9298 0.5605 0.0400 1.0000 Uiso R . . . . .
H181 H 0.9363 0.8164 0.7220 0.0443 1.0000 Uiso R . . . . .
H201 H 0.7186 0.7470 0.6472 0.0384 1.0000 Uiso R . . . . .
H202 H 0.7635 0.7592 0.7222 0.0392 1.0000 Uiso R . . . . .
H221 H 0.8986 0.6978 0.7689 0.0505 1.0000 Uiso R . . . . .
H241 H 0.9884 0.5458 0.6645 0.0462 1.0000 Uiso R . . . . .
H301 H 1.3507 0.5587 0.4846 0.1359 1.0000 Uiso R . . . . .
H302 H 1.2478 0.5259 0.5048 0.1358 1.0000 Uiso R . . . . .
H303 H 1.2672 0.5976 0.5218 0.1358 1.0000 Uiso R . . . . .
H311 H 1.3230 0.5175 0.3707 0.1351 1.0000 Uiso R . . . . .
H312 H 1.2385 0.5458 0.3193 0.1348 1.0000 Uiso R . . . . .
H313 H 1.2091 0.4976 0.3800 0.1351 1.0000 Uiso R . . . . .
H321 H 1.3676 0.6302 0.3885 0.1360 1.0000 Uiso R . . . . .
H322 H 1.2734 0.6504 0.3455 0.1360 1.0000 Uiso R . . . . .
H323 H 1.2864 0.6734 0.4255 0.1357 1.0000 Uiso R . . . . .
H341 H 1.3314 0.8423 0.2874 0.1337 1.0000 Uiso R . . . . .
H342 H 1.2541 0.7861 0.2807 0.1336 1.0000 Uiso R . . . . .
H343 H 1.2777 0.8157 0.3577 0.1340 1.0000 Uiso R . . . . .
H351 H 1.2370 0.8881 0.1928 0.1579 1.0000 Uiso R . . . . .
H352 H 1.1450 0.8397 0.1946 0.1580 1.0000 Uiso R . . . . .
H353 H 1.1224 0.9112 0.2054 0.1580 1.0000 Uiso R . . . . .
H361 H 1.2786 0.9449 0.3055 0.1642 1.0000 Uiso R . . . . .
H362 H 1.1629 0.9632 0.3139 0.1638 1.0000 Uiso R . . . . .
H363 H 1.2244 0.9295 0.3787 0.1635 1.0000 Uiso R . . . . .
H381 H 1.2195 0.9308 0.6776 0.1402 1.0000 Uiso R . . . . .
H382 H 1.1543 0.9325 0.6047 0.1402 1.0000 Uiso R . . . . .
H383 H 1.1864 0.8667 0.6396 0.1404 1.0000 Uiso R . . . . .
H391 H 1.0968 0.9964 0.7308 0.1146 1.0000 Uiso R . . . . .
H392 H 1.0251 0.9967 0.6626 0.1148 1.0000 Uiso R . . . . .
H393 H 0.9790 0.9756 0.7387 0.1148 1.0000 Uiso R . . . . .
H401 H 1.1431 0.8947 0.7860 0.1431 1.0000 Uiso R . . . . .
H402 H 1.1058 0.8335 0.7512 0.1426 1.0000 Uiso R . . . . .
H403 H 1.0263 0.8774 0.7922 0.1427 1.0000 Uiso R . . . . .
H451 H 0.790(4) 0.658(2) 0.5176(16) 0.059(2) 1.0000 Uiso D . . . . .
H471 H 0.6236 0.8482 0.5916 0.0703 1.0000 Uiso R . . . . .
H472 H 0.6573 0.8883 0.5223 0.0703 1.0000 Uiso R . . . . .
H481 H 0.5786 0.8107 0.4420 0.0996 1.0000 Uiso R . . . . .
H491 H 0.4056 0.8309 0.4769 0.1667 1.0000 Uiso R . . . . .
H492 H 0.4539 0.8724 0.5402 0.1663 1.0000 Uiso R . . . . .
H501 H 0.4180 0.9302 0.4196 0.2744 1.0000 Uiso R . . . . .
H502 H 0.5311 0.9445 0.4526 0.2743 1.0000 Uiso R . . . . .
H503 H 0.5173 0.8889 0.3931 0.2743 1.0000 Uiso R . . . . .
H511 H 0.4952 0.7296 0.4923 0.1774 1.0000 Uiso R . . . . .
H512 H 0.5840 0.7357 0.5514 0.1773 1.0000 Uiso R . . . . .
H513 H 0.4722 0.7684 0.5630 0.1770 1.0000 Uiso R . . . . .
H521 H 0.792(4) 0.790(2) 0.4405(19) 0.055(2) 1.0000 Uiso D . . . . .
H541 H 0.7723 0.5834 0.3310 0.0453 1.0000 Uiso R . . . . .
H542 H 0.7598 0.5450 0.4040 0.0455 1.0000 Uiso R . . . . .
H551 H 0.6104 0.6053 0.4409 0.0876 1.0000 Uiso R . . . . .
H561 H 0.5083 0.5740 0.3361 0.1139 1.0000 Uiso R . . . . .
H562 H 0.6104 0.5479 0.3021 0.1134 1.0000 Uiso R . . . . .
H571 H 0.5032 0.4729 0.3833 0.1711 1.0000 Uiso R . . . . .
H572 H 0.5668 0.5111 0.4473 0.1709 1.0000 Uiso R . . . . .
H573 H 0.6264 0.4684 0.3904 0.1712 1.0000 Uiso R . . . . .
H581 H 0.5455 0.6720 0.3484 0.1393 1.0000 Uiso R . . . . .
H582 H 0.6560 0.6644 0.3085 0.1393 1.0000 Uiso R . . . . .
H583 H 0.6506 0.6973 0.3873 0.1391 1.0000 Uiso R . . . . .
H4201 H 1.1130 0.6388 0.8644 0.1289 0.334(9) Uiso R . P 1 1 .
H4202 H 1.0542 0.6875 0.8186 0.1287 0.334(9) Uiso R . P 1 1 .
H4203 H 1.1472 0.6526 0.7854 0.1291 0.334(9) Uiso R . P 1 1 .
H4211 H 0.9757 0.6503 0.8759 0.1338 0.666(9) Uiso R . P 1 2 .
H4212 H 1.0926 0.6371 0.8760 0.1338 0.666(9) Uiso R . P 1 2 .
H4213 H 1.0500 0.6873 0.8240 0.1335 0.666(9) Uiso R . P 1 2 .
H4301 H 0.9085 0.6143 0.8721 0.1157 0.334(9) Uiso R . P 1 1 .
H4302 H 0.8808 0.5578 0.8243 0.1160 0.334(9) Uiso R . P 1 1 .
H4303 H 0.9639 0.5513 0.8843 0.1160 0.334(9) Uiso R . P 1 1 .
H4311 H 1.0276 0.5251 0.8643 0.1440 0.666(9) Uiso R . P 1 2 .
H4312 H 0.9158 0.5369 0.8306 0.1443 0.666(9) Uiso R . P 1 2 .
H4313 H 1.0041 0.5044 0.7842 0.1436 0.666(9) Uiso R . P 1 2 .
H4401 H 1.0381 0.5070 0.7719 0.1329 0.334(9) Uiso R . P 1 1 .
H4402 H 1.1139 0.5319 0.8371 0.1331 0.334(9) Uiso R . P 1 1 .
H4403 H 1.1417 0.5478 0.7520 0.1330 0.334(9) Uiso R . P 1 1 .
H4411 H 1.1647 0.6198 0.7380 0.1420 0.666(9) Uiso R . P 1 2 .
H4412 H 1.1319 0.5510 0.7260 0.1417 0.666(9) Uiso R . P 1 2 .
H4413 H 1.1824 0.5715 0.7990 0.1418 0.666(9) Uiso R . P 1 2 .
S102 S 0.37048(6) 0.54866(5) 0.97799(4) 0.0329 1.0000 Uani . . . . . .
S114 S 0.36954(6) 0.90998(5) 1.05588(4) 0.0326 1.0000 Uani . . . . . .
O145 O 0.27891(18) 0.68023(11) 0.95883(13) 0.0351 1.0000 Uani D . . . . .
O146 O 0.24019(17) 0.81614(11) 0.97667(12) 0.0319 1.0000 Uani . . . . . .
O152 O 0.32608(19) 0.77685(12) 1.10576(13) 0.0359 1.0000 Uani D . . . . .
O153 O 0.30900(17) 0.63569(11) 1.09533(12) 0.0303 1.0000 Uani . . . . . .
C101 C 0.3833(2) 0.60016(14) 0.90449(17) 0.0275 1.0000 Uani . . . . . .
C103 C 0.4520(2) 0.58384(14) 1.04253(16) 0.0261 1.0000 Uani . . . . . .
C104 C 0.5561(2) 0.57058(14) 1.04249(17) 0.0295 1.0000 Uani . . . . . .
C105 C 0.6223(2) 0.59681(14) 1.09228(17) 0.0274 1.0000 Uani . . . . . .
C106 C 0.5806(3) 0.63831(15) 1.14099(17) 0.0314 1.0000 Uani . . . . . .
C107 C 0.4774(2) 0.65281(14) 1.14286(16) 0.0269 1.0000 Uani . . . . . .
C108 C 0.4389(3) 0.70079(14) 1.19869(18) 0.0314 1.0000 Uani . . . . . .
C109 C 0.4743(3) 0.76651(15) 1.17574(16) 0.0307 1.0000 Uani . . . . . .
C110 C 0.5657(3) 0.79071(16) 1.19952(18) 0.0349 1.0000 Uani . . . . . .
C111 C 0.6037(3) 0.84828(17) 1.17777(19) 0.0381 1.0000 Uani . . . . . .
C112 C 0.5427(3) 0.88319(15) 1.13235(18) 0.0330 1.0000 Uani . . . . . .
C113 C 0.4483(2) 0.86119(15) 1.10917(16) 0.0288 1.0000 Uani . . . . . .
C115 C 0.3924(2) 0.87856(15) 0.96930(17) 0.0280 1.0000 Uani . . . . . .
C116 C 0.4771(2) 0.89833(15) 0.93163(17) 0.0286 1.0000 Uani . . . . . .
C117 C 0.4984(3) 0.87527(15) 0.86371(18) 0.0313 1.0000 Uani . . . . . .
C118 C 0.4331(3) 0.82997(16) 0.83662(18) 0.0327 1.0000 Uani . . . . . .
C119 C 0.3473(3) 0.80871(15) 0.87285(17) 0.0299 1.0000 Uani . . . . . .
C120 C 0.2820(2) 0.75682(14) 0.83817(19) 0.0314 1.0000 Uani . . . . . .
C121 C 0.3374(2) 0.69450(15) 0.84200(17) 0.0305 1.0000 Uani . . . . . .
C122 C 0.3913(3) 0.67289(17) 0.78408(18) 0.0375 1.0000 Uani . . . . . .
C123 C 0.4436(3) 0.61659(18) 0.7841(2) 0.0417 1.0000 Uani . . . . . .
C124 C 0.4386(3) 0.58080(16) 0.84503(19) 0.0338 1.0000 Uani . . . . . .
C125 C 0.3331(2) 0.65778(15) 0.90348(17) 0.0285 1.0000 Uani . . . . . .
C126 C 0.3256(2) 0.83501(14) 0.93885(17) 0.0275 1.0000 Uani . . . . . .
C127 C 0.4141(3) 0.80223(15) 1.12906(16) 0.0286 1.0000 Uani . . . . . .
C128 C 0.4131(2) 0.62367(15) 1.09451(17) 0.0274 1.0000 Uani . . . . . .
C129 C 0.7348(3) 0.57874(18) 1.0937(2) 0.0399 1.0000 Uani . . . . . .
C130 C 0.7779(3) 0.5779(4) 1.0193(3) 0.0788 1.0000 Uani . . . . . .
C131 C 0.7434(4) 0.5136(2) 1.1251(4) 0.0758 1.0000 Uani . . . . . .
C132 C 0.7989(3) 0.6219(2) 1.1395(3) 0.0583 1.0000 Uani . . . . . .
C133 C 0.7093(4) 0.8704(2) 1.2019(3) 0.0571 1.0000 Uani . . . . . .
C134 C 0.7884(4) 0.8182(2) 1.1924(4) 0.0755 1.0000 Uani . . . . . .
C135 C 0.7058(6) 0.8860(4) 1.2813(4) 0.1050 1.0000 Uani . . . . . .
C136 C 0.7445(5) 0.9265(3) 1.1602(5) 0.1135 1.0000 Uani . . . . . .
C137 C 0.5876(3) 0.90144(19) 0.8209(2) 0.0422 1.0000 Uani . . . . . .
C138 C 0.6846(3) 0.9014(3) 0.8657(3) 0.0750 1.0000 Uani . . . . . .
C139 C 0.5614(4) 0.96860(19) 0.8009(2) 0.0516 1.0000 Uani . . . . . .
C140 C 0.6071(4) 0.8642(3) 0.7528(3) 0.0735 1.0000 Uani . . . . . .
C141 C 0.5030(5) 0.5957(3) 0.7177(3) 0.0690 1.0000 Uani D . . . . .
C142 C 0.5646(6) 0.6439(4) 0.6890(5) 0.1146 1.0000 Uani D . . . . .
C143 C 0.4226(7) 0.5787(5) 0.6593(4) 0.1175 1.0000 Uani D . . . . .
C144 C 0.5541(8) 0.5372(5) 0.7281(5) 0.1426 1.0000 Uani D . . . . .
C147 C 0.1549(3) 0.8585(2) 0.9701(2) 0.0482 1.0000 Uani . . . . . .
C148 C 0.0660(3) 0.8320(2) 1.0112(3) 0.0610 1.0000 Uani D . . . . .
C149 C 0.0280(5) 0.7744(3) 0.9736(4) 0.0846 1.0000 Uani D . . . . .
C150 C -0.0638(6) 0.7438(4) 1.0024(6) 0.1164 1.0000 Uani D . . . . .
C151 C -0.0159(5) 0.8804(4) 1.0185(5) 0.1096 1.0000 Uani D . . . . .
C154 C 0.2534(3) 0.59395(19) 1.1397(2) 0.0426 1.0000 Uani . . . . . .
C155 C 0.1405(3) 0.6117(2) 1.1356(2) 0.0487 1.0000 Uani . . . . . .
C156 C 0.0915(3) 0.5970(2) 1.0642(3) 0.0566 1.0000 Uani . . . . . .
C157 C 0.0812(4) 0.5275(3) 1.0503(4) 0.0862 1.0000 Uani . . . . . .
C158 C 0.1276(4) 0.6801(3) 1.1541(3) 0.0674 1.0000 Uani . . . . . .
H1041 H 0.5803 0.5435 1.0079 0.0359 1.0000 Uiso R . . . . .
H1061 H 0.6238 0.6578 1.1734 0.0364 1.0000 Uiso R . . . . .
H1081 H 0.3671 0.7002 1.1987 0.0373 1.0000 Uiso R . . . . .
H1082 H 0.4628 0.6912 1.2447 0.0361 1.0000 Uiso R . . . . .
H1101 H 0.6009 0.7675 1.2337 0.0418 1.0000 Uiso R . . . . .
H1121 H 0.5643 0.9218 1.1164 0.0390 1.0000 Uiso R . . . . .
H1161 H 0.5189 0.9270 0.9529 0.0340 1.0000 Uiso R . . . . .
H1181 H 0.4468 0.8132 0.7912 0.0381 1.0000 Uiso R . . . . .
H1201 H 0.2204 0.7531 0.8635 0.0355 1.0000 Uiso R . . . . .
H1202 H 0.2709 0.7668 0.7922 0.0356 1.0000 Uiso R . . . . .
H1221 H 0.3933 0.6971 0.7432 0.0450 1.0000 Uiso R . . . . .
H1241 H 0.4734 0.5422 0.8472 0.0395 1.0000 Uiso R . . . . .
H1301 H 0.8460 0.5633 1.0214 0.1173 1.0000 Uiso R . . . . .
H1302 H 0.7805 0.6196 1.0018 0.1182 1.0000 Uiso R . . . . .
H1303 H 0.7412 0.5522 0.9882 0.1176 1.0000 Uiso R . . . . .
H1311 H 0.7350 0.5172 1.1763 0.1143 1.0000 Uiso R . . . . .
H1312 H 0.6906 0.4880 1.1052 0.1142 1.0000 Uiso R . . . . .
H1313 H 0.8092 0.4969 1.1125 0.1135 1.0000 Uiso R . . . . .
H1321 H 0.8681 0.6073 1.1399 0.0898 1.0000 Uiso R . . . . .
H1322 H 0.7720 0.6227 1.1869 0.0898 1.0000 Uiso R . . . . .
H1323 H 0.7958 0.6624 1.1169 0.0897 1.0000 Uiso R . . . . .
H1341 H 0.7884 0.8046 1.1442 0.1118 1.0000 Uiso R . . . . .
H1342 H 0.7718 0.7840 1.2221 0.1119 1.0000 Uiso R . . . . .
H1343 H 0.8563 0.8317 1.2048 0.1113 1.0000 Uiso R . . . . .
H1351 H 0.6990 0.8483 1.3090 0.1561 1.0000 Uiso R . . . . .
H1352 H 0.7681 0.9068 1.2939 0.1557 1.0000 Uiso R . . . . .
H1353 H 0.6503 0.9134 1.2903 0.1560 1.0000 Uiso R . . . . .
H1361 H 0.7294 0.9216 1.1096 0.1651 1.0000 Uiso R . . . . .
H1362 H 0.8161 0.9325 1.1655 0.1652 1.0000 Uiso R . . . . .
H1363 H 0.7084 0.9630 1.1772 0.1649 1.0000 Uiso R . . . . .
H1381 H 0.6710 0.9200 0.9093 0.1100 1.0000 Uiso R . . . . .
H1382 H 0.7384 0.9246 0.8422 0.1094 1.0000 Uiso R . . . . .
H1383 H 0.7064 0.8594 0.8740 0.1096 1.0000 Uiso R . . . . .
H1391 H 0.5488 0.9912 0.8436 0.0764 1.0000 Uiso R . . . . .
H1392 H 0.6161 0.9866 0.7766 0.0768 1.0000 Uiso R . . . . .
H1393 H 0.5014 0.9699 0.7728 0.0768 1.0000 Uiso R . . . . .
H1401 H 0.6695 0.8793 0.7325 0.1123 1.0000 Uiso R . . . . .
H1402 H 0.6180 0.8203 0.7642 0.1114 1.0000 Uiso R . . . . .
H1403 H 0.5523 0.8684 0.7185 0.1121 1.0000 Uiso R . . . . .
H1421 H 0.5792 0.6736 0.7266 0.1794 1.0000 Uiso R . . . . .
H1422 H 0.6276 0.6251 0.6709 0.1791 1.0000 Uiso R . . . . .
H1423 H 0.5256 0.6621 0.6500 0.1791 1.0000 Uiso R . . . . .
H1431 H 0.4031 0.5352 0.6707 0.1942 1.0000 Uiso R . . . . .
H1432 H 0.3629 0.6075 0.6620 0.1946 1.0000 Uiso R . . . . .
H1433 H 0.4563 0.5804 0.6114 0.1942 1.0000 Uiso R . . . . .
H1451 H 0.289(4) 0.660(2) 0.9936(18) 0.053(2) 1.0000 Uiso D . . . . .
H1471 H 0.1396 0.8632 0.9192 0.0575 1.0000 Uiso R . . . . .
H1472 H 0.1750 0.8995 0.9890 0.0584 1.0000 Uiso R . . . . .
H1481 H 0.0865 0.8251 1.0626 0.0742 1.0000 Uiso R . . . . .
H1491 H 0.0845 0.7433 0.9675 0.1038 1.0000 Uiso R . . . . .
H1492 H -0.0034 0.7909 0.9252 0.1040 1.0000 Uiso R . . . . .
H1501 H -0.1230 0.7710 0.9859 0.1842 1.0000 Uiso R . . . . .
H1502 H -0.0703 0.7010 0.9822 0.1845 1.0000 Uiso R . . . . .
H1503 H -0.0591 0.7423 1.0546 0.1845 1.0000 Uiso R . . . . .
H1511 H -0.0772 0.8579 1.0363 0.1751 1.0000 Uiso R . . . . .
H1512 H -0.0294 0.8993 0.9711 0.1751 1.0000 Uiso R . . . . .
H1513 H 0.0095 0.9100 1.0562 0.1755 1.0000 Uiso R . . . . .
H1521 H 0.295(4) 0.789(2) 1.0707(19) 0.055(2) 1.0000 Uiso D . . . . .
H1541 H 0.2634 0.5514 1.1241 0.0520 1.0000 Uiso R . . . . .
H1542 H 0.2771 0.5975 1.1888 0.0520 1.0000 Uiso R . . . . .
H1551 H 0.1050 0.5868 1.1737 0.0589 1.0000 Uiso R . . . . .
H1561 H 0.0257 0.6181 1.0638 0.0676 1.0000 Uiso R . . . . .
H1562 H 0.1324 0.6159 1.0272 0.0675 1.0000 Uiso R . . . . .
H1571 H 0.0409 0.5202 1.0095 0.1290 1.0000 Uiso R . . . . .
H1572 H 0.0536 0.5063 1.0903 0.1284 1.0000 Uiso R . . . . .
H1573 H 0.1461 0.5095 1.0402 0.1287 1.0000 Uiso R . . . . .
H1581 H 0.1536 0.7042 1.1152 0.1006 1.0000 Uiso R . . . . .
H1582 H 0.0557 0.6887 1.1602 0.1007 1.0000 Uiso R . . . . .
H1583 H 0.1662 0.6899 1.1985 0.1005 1.0000 Uiso R . . . . .
Cl202 Cl 0.6703(3) 0.70667(12) 0.87909(12) 0.1643 1.0000 Uani D . . . . .
Cl203 Cl 0.6401(2) 0.76612(10) 1.01244(10) 0.1145 1.0000 Uani D . . . . .
C201 C 0.5862(6) 0.7224(4) 0.9470(5) 0.1172 1.0000 Uani D . . . . .
H2011 H 0.5279 0.7443 0.9284 0.1415 1.0000 Uiso R . . . . .
H2012 H 0.5684 0.6825 0.9675 0.1408 1.0000 Uiso R . . . . .
Cl302 Cl 1.1426(7) 0.7088(3) 0.6243(4) 0.1281 0.498(8) Uani D U P 2 1 .
Cl303 Cl 1.1539(5) 0.7793(3) 0.4952(3) 0.1055 0.498(8) Uani D U P 2 1 .
C301 C 1.0740(5) 0.7334(7) 0.5507(7) 0.0932 0.498(8) Uani D U P 2 1 .
H3011 H 1.0501 0.6977 0.5238 0.1122 0.498(8) Uiso R . P 2 1 .
H3012 H 1.0158 0.7581 0.5650 0.1123 0.498(8) Uiso R . P 2 1 .
Cl312 Cl 1.2101(6) 0.7202(3) 0.6298(3) 0.1291 0.502(8) Uani D U P 2 2 .
Cl313 Cl 1.0981(8) 0.7600(3) 0.5101(3) 0.1329 0.502(8) Uani D U P 2 2 .
C311 C 1.0957(5) 0.7141(5) 0.5867(5) 0.0579 0.502(8) Uani D U P 2 2 .
H3111 H 1.0418 0.7283 0.6172 0.0714 0.502(8) Uiso R . P 2 2 .
H3112 H 1.0833 0.6713 0.5734 0.0710 0.502(8) Uiso R . P 2 2 .
H1441 H 0.5896 0.5261 0.6859 0.1704 1.0000 Uiso R . . . . .
H1442 H 0.6009 0.5405 0.7667 0.1704 1.0000 Uiso R . . . . .
H1443 H 0.5048 0.5062 0.7385 0.1704 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       45(2)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.091510(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S2 . C1 . 1.766(3) yes
S2 . C3 . 1.779(3) yes
S14 . C13 . 1.784(3) yes
S14 . C15 . 1.789(3) yes
O45 . C25 . 1.343(4) yes
O45 . H451 . 0.80(2) no
O46 . C26 . 1.391(4) yes
O46 . C47 . 1.441(5) yes
O52 . C27 . 1.352(4) yes
O52 . H521 . 0.83(2) no
O53 . C28 . 1.392(4) yes
O53 . C54 . 1.442(4) yes
C1 . C24 . 1.395(5) yes
C1 . C25 . 1.399(5) yes
C3 . C4 . 1.388(4) yes
C3 . C28 . 1.393(5) yes
C4 . C5 . 1.392(5) yes
C4 . H41 . 0.932 no
C5 . C6 . 1.394(5) yes
C5 . C29 . 1.536(4) yes
C6 . C7 . 1.381(5) yes
C6 . H61 . 0.923 no
C7 . C8 . 1.549(4) yes
C7 . C28 . 1.385(4) yes
C8 . C9 . 1.567(4) yes
C8 . H81 . 0.885 no
C8 . H82 . 0.940 no
C9 . C10 . 1.369(5) yes
C9 . C27 . 1.399(4) yes
C10 . C11 . 1.411(5) yes
C10 . H101 . 0.922 no
C11 . C12 . 1.381(5) yes
C11 . C33 . 1.526(5) yes
C12 . C13 . 1.394(5) yes
C12 . H121 . 0.950 no
C13 . C27 . 1.396(4) yes
C15 . C16 . 1.374(5) yes
C15 . C26 . 1.408(5) yes
C16 . C17 . 1.399(5) yes
C16 . H161 . 0.917 no
C17 . C18 . 1.375(5) yes
C17 . C37 . 1.532(5) yes
C18 . C19 . 1.397(5) yes
C18 . H181 . 0.926 no
C19 . C20 . 1.564(4) yes
C19 . C26 . 1.384(5) yes
C20 . C21 . 1.533(5) yes
C20 . H201 . 0.956 no
C20 . H202 . 0.905 no
C21 . C22 . 1.394(5) yes
C21 . C25 . 1.390(5) yes
C22 . C23 . 1.406(6) yes
C22 . H221 . 0.928 no
C23 . C24 . 1.390(6) yes
C23 . C41 . 1.526(5) yes
C24 . H241 . 0.917 no
C29 . C30 . 1.491(7) yes
C29 . C31 . 1.527(7) yes
C29 . C32 . 1.497(6) yes
C30 . H301 . 0.952 no
C30 . H302 . 0.981 no
C30 . H303 . 0.951 no
C31 . H311 . 0.946 no
C31 . H312 . 0.961 no
C31 . H313 . 0.963 no
C32 . H321 . 0.946 no
C32 . H322 . 0.941 no
C32 . H323 . 0.969 no
C33 . C34 . 1.497(8) yes
C33 . C35 . 1.603(11) yes
C33 . C36 . 1.466(7) yes
C34 . H341 . 0.974 no
C34 . H342 . 0.966 no
C34 . H343 . 0.983 no
C35 . H351 . 0.977 no
C35 . H352 . 0.967 no
C35 . H353 . 0.973 no
C36 . H361 . 0.949 no
C36 . H362 . 0.968 no
C36 . H363 . 0.995 no
C37 . C38 . 1.543(9) yes
C37 . C39 . 1.528(7) yes
C37 . C40 . 1.518(6) yes
C38 . H381 . 0.984 no
C38 . H382 . 0.979 no
C38 . H383 . 0.991 no
C39 . H391 . 0.964 no
C39 . H392 . 0.963 no
C39 . H393 . 0.975 no
C40 . H401 . 0.939 no
C40 . H402 . 0.954 no
C40 . H403 . 0.979 no
C41 . C420 . 1.440(9) yes
C41 . C430 . 1.621(9) yes
C41 . C440 . 1.534(10) yes
C41 . C421 . 1.455(8) yes
C41 . C431 . 1.557(8) yes
C41 . C441 . 1.643(8) yes
C47 . C48 . 1.543(8) yes
C47 . H471 . 0.986 no
C47 . H472 . 0.983 no
C48 . C49 . 1.467(10) yes
C48 . C51 . 1.483(11) yes
C48 . H481 . 1.034 no
C49 . C50 . 1.571(8) yes
C49 . H491 . 1.016 no
C49 . H492 . 1.022 no
C50 . H501 . 1.003 no
C50 . H502 . 1.001 no
C50 . H503 . 1.015 no
C51 . H511 . 0.980 no
C51 . H512 . 0.971 no
C51 . H513 . 1.014 no
C54 . C55 . 1.521(5) yes
C54 . H541 . 0.979 no
C54 . H542 . 0.976 no
C55 . C56 . 1.515(7) yes
C55 . C58 . 1.451(9) yes
C55 . H551 . 1.092 no
C56 . C57 . 1.582(8) yes
C56 . H561 . 0.989 no
C56 . H562 . 0.966 no
C57 . H571 . 0.996 no
C57 . H572 . 1.030 no
C57 . H573 . 0.982 no
C58 . H581 . 1.007 no
C58 . H582 . 1.004 no
C58 . H583 . 0.989 no
C420 . H4201 . 0.959 no
C420 . H4202 . 0.959 no
C420 . H4203 . 0.969 no
C421 . H4211 . 0.973 no
C421 . H4212 . 0.947 no
C421 . H4213 . 0.965 no
C430 . H4301 . 0.957 no
C430 . H4302 . 0.960 no
C430 . H4303 . 0.959 no
C431 . H4311 . 0.977 no
C431 . H4312 . 0.987 no
C431 . H4313 . 0.970 no
C440 . H4401 . 1.004 no
C440 . H4402 . 1.005 no
C440 . H4403 . 1.010 no
C441 . H4411 . 0.972 no
C441 . H4412 . 0.975 no
C441 . H4413 . 0.960 no
S102 . C101 . 1.775(3) yes
S102 . C103 . 1.779(3) yes
S114 . C113 . 1.776(3) yes
S114 . C115 . 1.783(3) yes
O145 . C125 . 1.349(4) yes
O145 . H1451 . 0.80(2) no
O146 . C126 . 1.388(4) yes
O146 . C147 . 1.447(4) yes
O152 . C127 . 1.348(4) yes
O152 . H1521 . 0.81(2) no
O153 . C128 . 1.390(4) yes
O153 . C154 . 1.425(4) yes
C101 . C124 . 1.396(5) yes
C101 . C125 . 1.402(4) yes
C103 . C104 . 1.395(4) yes
C103 . C128 . 1.395(4) yes
C104 . C105 . 1.391(5) yes
C104 . H1041 . 0.929 no
C105 . C106 . 1.389(5) yes
C105 . C129 . 1.526(4) yes
C106 . C107 . 1.390(5) yes
C106 . H1061 . 0.928 no
C107 . C108 . 1.555(4) yes
C107 . C128 . 1.384(5) yes
C108 . C109 . 1.549(4) yes
C108 . H1081 . 0.941 no
C108 . H1082 . 0.938 no
C109 . C110 . 1.379(5) yes
C109 . C127 . 1.404(5) yes
C110 . C111 . 1.396(5) yes
C110 . H1101 . 0.933 no
C111 . C112 . 1.387(5) yes
C111 . C133 . 1.531(5) yes
C112 . C113 . 1.392(5) yes
C112 . H1121 . 0.928 no
C113 . C127 . 1.396(4) yes
C115 . C116 . 1.385(4) yes
C115 . C126 . 1.402(5) yes
C116 . C117 . 1.395(5) yes
C116 . H1161 . 0.916 no
C117 . C118 . 1.391(5) yes
C117 . C137 . 1.528(5) yes
C118 . C119 . 1.395(5) yes
C118 . H1181 . 0.941 no
C119 . C120 . 1.547(4) yes
C119 . C126 . 1.390(5) yes
C120 . C121 . 1.526(4) yes
C120 . H1201 . 0.942 no
C120 . H1202 . 0.898 no
C121 . C122 . 1.378(5) yes
C121 . C125 . 1.397(4) yes
C122 . C123 . 1.391(6) yes
C122 . H1221 . 0.926 no
C123 . C124 . 1.378(5) yes
C123 . C141 . 1.538(6) yes
C124 . H1241 . 0.948 no
C129 . C130 . 1.507(6) yes
C129 . C131 . 1.523(6) yes
C129 . C132 . 1.516(5) yes
C130 . H1301 . 0.947 no
C130 . H1302 . 0.956 no
C130 . H1303 . 0.935 no
C131 . H1311 . 0.969 no
C131 . H1312 . 0.958 no
C131 . H1313 . 0.965 no
C132 . H1321 . 0.961 no
C132 . H1322 . 0.958 no
C132 . H1323 . 0.969 no
C133 . C134 . 1.539(7) yes
C133 . C135 . 1.525(8) yes
C133 . C136 . 1.511(8) yes
C134 . H1341 . 0.948 no
C134 . H1342 . 0.948 no
C134 . H1343 . 0.965 no
C135 . H1351 . 0.968 no
C135 . H1352 . 0.961 no
C135 . H1353 . 0.951 no
C136 . H1361 . 0.972 no
C136 . H1362 . 0.953 no
C136 . H1363 . 0.970 no
C137 . C138 . 1.521(6) yes
C137 . C139 . 1.530(6) yes
C137 . C140 . 1.528(6) yes
C138 . H1381 . 0.928 no
C138 . H1382 . 0.971 no
C138 . H1383 . 0.959 no
C139 . H1391 . 0.950 no
C139 . H1392 . 0.935 no
C139 . H1393 . 0.944 no
C140 . H1401 . 0.962 no
C140 . H1402 . 0.976 no
C140 . H1403 . 0.968 no
C141 . C142 . 1.420(9) yes
C141 . C143 . 1.559(10) yes
C141 . C144 . 1.439(10) yes
C142 . H1421 . 0.970 no
C142 . H1422 . 0.981 no
C142 . H1423 . 0.973 no
C143 . H1431 . 0.993 no
C143 . H1432 . 0.999 no
C143 . H1433 . 1.001 no
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C144 . H1443 . 0.950 no
C147 . C148 . 1.512(6) yes
C147 . H1471 . 0.978 no
C147 . H1472 . 0.984 no
C148 . C149 . 1.509(8) yes
C148 . C151 . 1.502(7) yes
C148 . H1481 . 1.010 no
C149 . C150 . 1.476(8) yes
C149 . H1491 . 1.005 no
C149 . H1492 . 1.056 no
C150 . H1501 . 1.020 no
C150 . H1502 . 0.998 no
C150 . H1503 . 0.979 no
C151 . H1511 . 0.996 no
C151 . H1512 . 0.991 no
C151 . H1513 . 1.006 no
C154 . C155 . 1.531(5) yes
C154 . H1541 . 0.969 no
C154 . H1542 . 0.973 no
C155 . C156 . 1.515(7) yes
C155 . C158 . 1.519(7) yes
C155 . H1551 . 1.009 no
C156 . C157 . 1.521(8) yes
C156 . H1561 . 0.976 no
C156 . H1562 . 0.967 no
C157 . H1571 . 0.940 no
C157 . H1572 . 0.951 no
C157 . H1573 . 0.955 no
C158 . H1581 . 0.959 no
C158 . H1582 . 0.969 no
C158 . H1583 . 0.994 no
Cl202 . C201 . 1.721(10) yes
Cl203 . C201 . 1.696(9) yes
C201 . H2011 . 0.963 no
C201 . H2012 . 0.968 no
Cl302 . C301 . 1.727(8) yes
Cl303 . C301 . 1.779(7) yes
C301 . H3011 . 0.968 no
C301 . H3012 . 0.970 no
Cl312 . C311 . 1.705(7) yes
Cl313 . C311 . 1.743(8) yes
C311 . H3111 . 0.961 no
C311 . H3112 . 0.966 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . S2 . C3 . 101.43(14) yes
C13 . S14 . C15 . 101.14(15) yes
C25 . O45 . H451 . 114(4) no
C26 . O46 . C47 . 113.7(3) yes
C27 . O52 . H521 . 111(4) no
C28 . O53 . C54 . 114.1(2) yes
S2 . C1 . C24 . 119.0(3) yes
S2 . C1 . C25 . 121.1(3) yes
C24 . C1 . C25 . 119.7(3) yes
S2 . C3 . C4 . 119.5(2) yes
S2 . C3 . C28 . 120.7(2) yes
C4 . C3 . C28 . 119.7(3) yes
C3 . C4 . C5 . 120.9(3) yes
C3 . C4 . H41 . 117.5 no
C5 . C4 . H41 . 121.6 no
C4 . C5 . C6 . 117.1(3) yes
C4 . C5 . C29 . 121.4(3) yes
C6 . C5 . C29 . 121.5(3) yes
C5 . C6 . C7 . 123.9(3) yes
C5 . C6 . H61 . 119.1 no
C7 . C6 . H61 . 117.1 no
C6 . C7 . C8 . 120.0(3) yes
C6 . C7 . C28 . 117.2(3) yes
C8 . C7 . C28 . 122.7(3) yes
C7 . C8 . C9 . 107.6(3) yes
C7 . C8 . H81 . 109.8 no
C9 . C8 . H81 . 111.9 no
C7 . C8 . H82 . 108.1 no
C9 . C8 . H82 . 107.4 no
H81 . C8 . H82 . 111.9 no
C8 . C9 . C10 . 120.0(3) yes
C8 . C9 . C27 . 120.9(3) yes
C10 . C9 . C27 . 119.1(3) yes
C9 . C10 . C11 . 123.6(3) yes
C9 . C10 . H101 . 118.3 no
C11 . C10 . H101 . 118.1 no
C10 . C11 . C12 . 116.2(3) yes
C10 . C11 . C33 . 119.8(3) yes
C12 . C11 . C33 . 124.0(3) yes
C11 . C12 . C13 . 121.6(3) yes
C11 . C12 . H121 . 118.6 no
C13 . C12 . H121 . 119.8 no
S14 . C13 . C12 . 118.8(2) yes
S14 . C13 . C27 . 120.3(2) yes
C12 . C13 . C27 . 120.7(3) yes
S14 . C15 . C16 . 119.1(3) yes
S14 . C15 . C26 . 121.2(3) yes
C16 . C15 . C26 . 119.6(3) yes
C15 . C16 . C17 . 121.5(3) yes
C15 . C16 . H161 . 118.1 no
C17 . C16 . H161 . 120.4 no
C16 . C17 . C18 . 117.3(3) yes
C16 . C17 . C37 . 119.8(3) yes
C18 . C17 . C37 . 123.0(3) yes
C17 . C18 . C19 . 123.3(3) yes
C17 . C18 . H181 . 118.0 no
C19 . C18 . H181 . 118.8 no
C18 . C19 . C20 . 117.7(3) yes
C18 . C19 . C26 . 118.0(3) yes
C20 . C19 . C26 . 124.3(3) yes
C19 . C20 . C21 . 110.5(2) yes
C19 . C20 . H201 . 104.6 no
C21 . C20 . H201 . 106.8 no
C19 . C20 . H202 . 113.4 no
C21 . C20 . H202 . 109.4 no
H201 . C20 . H202 . 112.0 no
C20 . C21 . C22 . 117.8(3) yes
C20 . C21 . C25 . 122.3(3) yes
C22 . C21 . C25 . 119.9(3) yes
C21 . C22 . C23 . 121.9(3) yes
C21 . C22 . H221 . 118.9 no
C23 . C22 . H221 . 119.2 no
C22 . C23 . C24 . 116.9(4) yes
C22 . C23 . C41 . 120.6(4) yes
C24 . C23 . C41 . 122.5(4) yes
C1 . C24 . C23 . 122.3(4) yes
C1 . C24 . H241 . 118.8 no
C23 . C24 . H241 . 118.9 no
C1 . C25 . C21 . 119.4(3) yes
C1 . C25 . O45 . 123.3(3) yes
C21 . C25 . O45 . 117.3(3) yes
C15 . C26 . O46 . 119.3(3) yes
C15 . C26 . C19 . 120.1(3) yes
O46 . C26 . C19 . 120.6(3) yes
C9 . C27 . C13 . 118.7(3) yes
C9 . C27 . O52 . 117.6(3) yes
C13 . C27 . O52 . 123.7(3) yes
C3 . C28 . O53 . 119.4(3) yes
C3 . C28 . C7 . 121.2(3) yes
O53 . C28 . C7 . 119.3(3) yes
C5 . C29 . C30 . 112.1(4) yes
C5 . C29 . C31 . 106.8(4) yes
C30 . C29 . C31 . 106.9(5) yes
C5 . C29 . C32 . 111.4(3) yes
C30 . C29 . C32 . 110.2(5) yes
C31 . C29 . C32 . 109.2(5) yes
C29 . C30 . H301 . 108.2 no
C29 . C30 . H302 . 112.2 no
H301 . C30 . H302 . 108.7 no
C29 . C30 . H303 . 108.0 no
H301 . C30 . H303 . 108.6 no
H302 . C30 . H303 . 111.0 no
C29 . C31 . H311 . 107.7 no
C29 . C31 . H312 . 106.8 no
H311 . C31 . H312 . 112.5 no
C29 . C31 . H313 . 108.4 no
H311 . C31 . H313 . 110.0 no
H312 . C31 . H313 . 111.2 no
C29 . C32 . H321 . 109.8 no
C29 . C32 . H322 . 108.3 no
H321 . C32 . H322 . 108.9 no
C29 . C32 . H323 . 106.7 no
H321 . C32 . H323 . 110.8 no
H322 . C32 . H323 . 112.3 no
C11 . C33 . C34 . 111.1(4) yes
C11 . C33 . C35 . 106.6(5) yes
C34 . C33 . C35 . 103.7(5) yes
C11 . C33 . C36 . 113.5(4) yes
C34 . C33 . C36 . 113.8(6) yes
C35 . C33 . C36 . 107.2(6) yes
C33 . C34 . H341 . 107.2 no
C33 . C34 . H342 . 112.7 no
H341 . C34 . H342 . 109.1 no
C33 . C34 . H343 . 107.1 no
H341 . C34 . H343 . 109.7 no
H342 . C34 . H343 . 110.9 no
C33 . C35 . H351 . 108.7 no
C33 . C35 . H352 . 110.5 no
H351 . C35 . H352 . 110.0 no
C33 . C35 . H353 . 108.4 no
H351 . C35 . H353 . 110.4 no
H352 . C35 . H353 . 108.9 no
C33 . C36 . H361 . 108.6 no
C33 . C36 . H362 . 109.7 no
H361 . C36 . H362 . 110.7 no
C33 . C36 . H363 . 107.2 no
H361 . C36 . H363 . 109.0 no
H362 . C36 . H363 . 111.6 no
C17 . C37 . C38 . 110.2(4) yes
C17 . C37 . C39 . 109.1(4) yes
C38 . C37 . C39 . 106.6(5) yes
C17 . C37 . C40 . 112.2(4) yes
C38 . C37 . C40 . 107.9(5) yes
C39 . C37 . C40 . 110.6(5) yes
C37 . C38 . H381 . 109.0 no
C37 . C38 . H382 . 109.8 no
H381 . C38 . H382 . 110.1 no
C37 . C38 . H383 . 108.9 no
H381 . C38 . H383 . 109.2 no
H382 . C38 . H383 . 109.8 no
C37 . C39 . H391 . 107.4 no
C37 . C39 . H392 . 107.6 no
H391 . C39 . H392 . 110.4 no
C37 . C39 . H393 . 105.2 no
H391 . C39 . H393 . 112.9 no
H392 . C39 . H393 . 112.9 no
C37 . C40 . H401 . 108.7 no
C37 . C40 . H402 . 107.6 no
H401 . C40 . H402 . 109.5 no
C37 . C40 . H403 . 107.9 no
H401 . C40 . H403 . 111.0 no
H402 . C40 . H403 . 112.1 no
C23 . C41 . C420 . 114.6(6) yes
C23 . C41 . C430 . 101.5(5) yes
C420 . C41 . C430 . 115.15(11) yes
C23 . C41 . C440 . 118.6(7) yes
C420 . C41 . C440 . 106.19(11) yes
C430 . C41 . C440 . 100.15(11) yes
C23 . C41 . C421 . 116.6(4) yes
C23 . C41 . C431 . 110.3(4) yes
C421 . C41 . C431 . 115.22(11) yes
C23 . C41 . C441 . 106.9(4) yes
C421 . C41 . C441 . 105.94(11) yes
C431 . C41 . C441 . 100.01(11) yes
O46 . C47 . C48 . 107.5(4) yes
O46 . C47 . H471 . 108.3 no
C48 . C47 . H471 . 111.6 no
O46 . C47 . H472 . 109.6 no
C48 . C47 . H472 . 109.0 no
H471 . C47 . H472 . 110.7 no
C47 . C48 . C49 . 111.6(7) yes
C47 . C48 . C51 . 108.9(6) yes
C49 . C48 . C51 . 108.6(6) yes
C47 . C48 . H481 . 113.2 no
C49 . C48 . H481 . 102.8 no
C51 . C48 . H481 . 111.5 no
C48 . C49 . C50 . 111.7(7) yes
C48 . C49 . H491 . 110.0 no
C50 . C49 . H491 . 111.3 no
C48 . C49 . H492 . 106.4 no
C50 . C49 . H492 . 112.6 no
H491 . C49 . H492 . 104.5 no
C49 . C50 . H501 . 111.8 no
C49 . C50 . H502 . 113.9 no
H501 . C50 . H502 . 109.3 no
C49 . C50 . H503 . 102.4 no
H501 . C50 . H503 . 110.0 no
H502 . C50 . H503 . 109.2 no
C48 . C51 . H511 . 110.4 no
C48 . C51 . H512 . 112.6 no
H511 . C51 . H512 . 111.2 no
C48 . C51 . H513 . 104.4 no
H511 . C51 . H513 . 106.3 no
H512 . C51 . H513 . 111.6 no
O53 . C54 . C55 . 107.7(3) yes
O53 . C54 . H541 . 110.0 no
C55 . C54 . H541 . 110.9 no
O53 . C54 . H542 . 109.1 no
C55 . C54 . H542 . 108.8 no
H541 . C54 . H542 . 110.3 no
C54 . C55 . C56 . 108.2(4) yes
C54 . C55 . C58 . 111.7(5) yes
C56 . C55 . C58 . 109.8(5) yes
C54 . C55 . H551 . 113.7 no
C56 . C55 . H551 . 106.7 no
C58 . C55 . H551 . 106.6 no
C55 . C56 . C57 . 108.5(6) yes
C55 . C56 . H561 . 108.3 no
C57 . C56 . H561 . 111.6 no
C55 . C56 . H562 . 106.7 no
C57 . C56 . H562 . 112.9 no
H561 . C56 . H562 . 108.7 no
C56 . C57 . H571 . 109.8 no
C56 . C57 . H572 . 106.6 no
H571 . C57 . H572 . 111.3 no
C56 . C57 . H573 . 112.2 no
H571 . C57 . H573 . 110.4 no
H572 . C57 . H573 . 106.4 no
C55 . C58 . H581 . 110.4 no
C55 . C58 . H582 . 104.8 no
H581 . C58 . H582 . 109.4 no
C55 . C58 . H583 . 109.8 no
H581 . C58 . H583 . 111.5 no
H582 . C58 . H583 . 110.7 no
C41 . C420 . H4201 . 109.9 no
C41 . C420 . H4202 . 110.2 no
H4201 . C420 . H4202 . 108.3 no
C41 . C420 . H4203 . 110.6 no
H4201 . C420 . H4203 . 109.6 no
H4202 . C420 . H4203 . 108.2 no
C41 . C421 . H4211 . 109.2 no
C41 . C421 . H4212 . 109.9 no
H4211 . C421 . H4212 . 108.7 no
C41 . C421 . H4213 . 109.8 no
H4211 . C421 . H4213 . 110.5 no
H4212 . C421 . H4213 . 108.8 no
C41 . C430 . H4301 . 109.2 no
C41 . C430 . H4302 . 110.1 no
H4301 . C430 . H4302 . 108.1 no
C41 . C430 . H4303 . 111.2 no
H4301 . C430 . H4303 . 108.4 no
H4302 . C430 . H4303 . 109.8 no
C41 . C431 . H4311 . 110.2 no
C41 . C431 . H4312 . 107.1 no
H4311 . C431 . H4312 . 110.5 no
C41 . C431 . H4313 . 108.3 no
H4311 . C431 . H4313 . 109.9 no
H4312 . C431 . H4313 . 110.7 no
C41 . C440 . H4401 . 105.9 no
C41 . C440 . H4402 . 107.9 no
H4401 . C440 . H4402 . 111.5 no
C41 . C440 . H4403 . 107.8 no
H4401 . C440 . H4403 . 111.1 no
H4402 . C440 . H4403 . 112.2 no
C41 . C441 . H4411 . 110.1 no
C41 . C441 . H4412 . 110.3 no
H4411 . C441 . H4412 . 106.3 no
C41 . C441 . H4413 . 112.6 no
H4411 . C441 . H4413 . 107.8 no
H4412 . C441 . H4413 . 109.5 no
C101 . S102 . C103 . 101.73(14) yes
C113 . S114 . C115 . 100.81(14) yes
C125 . O145 . H1451 . 110(4) no
C126 . O146 . C147 . 113.4(3) yes
C127 . O152 . H1521 . 123(4) no
C128 . O153 . C154 . 113.2(2) yes
S102 . C101 . C124 . 118.9(2) yes
S102 . C101 . C125 . 121.0(2) yes
C124 . C101 . C125 . 119.9(3) yes
S102 . C103 . C104 . 119.9(2) yes
S102 . C103 . C128 . 121.0(2) yes
C104 . C103 . C128 . 119.1(3) yes
C103 . C104 . C105 . 121.7(3) yes
C103 . C104 . H1041 . 117.8 no
C105 . C104 . H1041 . 120.5 no
C104 . C105 . C106 . 117.0(3) yes
C104 . C105 . C129 . 120.6(3) yes
C106 . C105 . C129 . 122.3(3) yes
C105 . C106 . C107 . 123.1(3) yes
C105 . C106 . H1061 . 118.6 no
C107 . C106 . H1061 . 118.3 no
C106 . C107 . C108 . 119.0(3) yes
C106 . C107 . C128 . 118.2(3) yes
C108 . C107 . C128 . 122.8(3) yes
C107 . C108 . C109 . 108.6(3) yes
C107 . C108 . H1081 . 108.7 no
C109 . C108 . H1081 . 108.3 no
C107 . C108 . H1082 . 111.3 no
C109 . C108 . H1082 . 110.9 no
H1081 . C108 . H1082 . 109.1 no
C108 . C109 . C110 . 121.1(3) yes
C108 . C109 . C127 . 120.2(3) yes
C110 . C109 . C127 . 118.7(3) yes
C109 . C110 . C111 . 123.5(3) yes
C109 . C110 . H1101 . 116.5 no
C111 . C110 . H1101 . 119.9 no
C110 . C111 . C112 . 116.9(3) yes
C110 . C111 . C133 . 120.9(3) yes
C112 . C111 . C133 . 122.2(3) yes
C111 . C112 . C113 . 121.2(3) yes
C111 . C112 . H1121 . 120.3 no
C113 . C112 . H1121 . 118.5 no
S114 . C113 . C112 . 119.3(2) yes
S114 . C113 . C127 . 120.0(3) yes
C112 . C113 . C127 . 120.8(3) yes
S114 . C115 . C116 . 119.0(2) yes
S114 . C115 . C126 . 121.0(2) yes
C116 . C115 . C126 . 119.9(3) yes
C115 . C116 . C117 . 121.3(3) yes
C115 . C116 . H1161 . 117.7 no
C117 . C116 . H1161 . 120.9 no
C116 . C117 . C118 . 117.1(3) yes
C116 . C117 . C137 . 120.3(3) yes
C118 . C117 . C137 . 122.5(3) yes
C117 . C118 . C119 . 123.3(3) yes
C117 . C118 . H1181 . 118.6 no
C119 . C118 . H1181 . 118.1 no
C118 . C119 . C120 . 118.6(3) yes
C118 . C119 . C126 . 117.9(3) yes
C120 . C119 . C126 . 123.5(3) yes
C119 . C120 . C121 . 110.5(2) yes
C119 . C120 . H1201 . 108.9 no
C121 . C120 . H1201 . 108.1 no
C119 . C120 . H1202 . 108.5 no
C121 . C120 . H1202 . 109.2 no
H1201 . C120 . H1202 . 111.6 no
C120 . C121 . C122 . 120.3(3) yes
C120 . C121 . C125 . 120.9(3) yes
C122 . C121 . C125 . 118.7(3) yes
C121 . C122 . C123 . 123.2(3) yes
C121 . C122 . H1221 . 118.6 no
C123 . C122 . H1221 . 118.2 no
C122 . C123 . C124 . 117.4(3) yes
C122 . C123 . C141 . 120.3(4) yes
C124 . C123 . C141 . 122.2(4) yes
C101 . C124 . C123 . 121.4(3) yes
C101 . C124 . H1241 . 118.6 no
C123 . C124 . H1241 . 120.0 no
C101 . C125 . C121 . 119.3(3) yes
C101 . C125 . O145 . 123.7(3) yes
C121 . C125 . O145 . 117.0(3) yes
C115 . C126 . C119 . 120.2(3) yes
C115 . C126 . O146 . 119.5(3) yes
C119 . C126 . O146 . 120.3(3) yes
C109 . C127 . C113 . 118.8(3) yes
C109 . C127 . O152 . 117.3(3) yes
C113 . C127 . O152 . 123.8(3) yes
C103 . C128 . O153 . 118.9(3) yes
C103 . C128 . C107 . 120.7(3) yes
O153 . C128 . C107 . 120.3(3) yes
C105 . C129 . C130 . 110.7(3) yes
C105 . C129 . C131 . 108.1(3) yes
C130 . C129 . C131 . 108.5(5) yes
C105 . C129 . C132 . 112.8(3) yes
C130 . C129 . C132 . 108.7(4) yes
C131 . C129 . C132 . 107.8(4) yes
C129 . C130 . H1301 . 108.9 no
C129 . C130 . H1302 . 108.6 no
H1301 . C130 . H1302 . 106.9 no
C129 . C130 . H1303 . 112.9 no
H1301 . C130 . H1303 . 108.3 no
H1302 . C130 . H1303 . 111.0 no
C129 . C131 . H1311 . 107.4 no
C129 . C131 . H1312 . 109.1 no
H1311 . C131 . H1312 . 110.2 no
C129 . C131 . H1313 . 108.2 no
H1311 . C131 . H1313 . 112.2 no
H1312 . C131 . H1313 . 109.7 no
C129 . C132 . H1321 . 109.0 no
C129 . C132 . H1322 . 109.2 no
H1321 . C132 . H1322 . 110.6 no
C129 . C132 . H1323 . 106.3 no
H1321 . C132 . H1323 . 109.5 no
H1322 . C132 . H1323 . 112.0 no
C111 . C133 . C134 . 110.4(4) yes
C111 . C133 . C135 . 108.9(5) yes
C134 . C133 . C135 . 107.3(5) yes
C111 . C133 . C136 . 111.9(4) yes
C134 . C133 . C136 . 108.4(5) yes
C135 . C133 . C136 . 109.8(6) yes
C133 . C134 . H1341 . 109.7 no
C133 . C134 . H1342 . 110.0 no
H1341 . C134 . H1342 . 108.7 no
C133 . C134 . H1343 . 112.0 no
H1341 . C134 . H1343 . 108.5 no
H1342 . C134 . H1343 . 108.0 no
C133 . C135 . H1351 . 110.0 no
C133 . C135 . H1352 . 108.3 no
H1351 . C135 . H1352 . 109.7 no
C133 . C135 . H1353 . 109.6 no
H1351 . C135 . H1353 . 110.5 no
H1352 . C135 . H1353 . 108.7 no
C133 . C136 . H1361 . 110.8 no
C133 . C136 . H1362 . 111.0 no
H1361 . C136 . H1362 . 108.2 no
C133 . C136 . H1363 . 109.0 no
H1361 . C136 . H1363 . 108.1 no
H1362 . C136 . H1363 . 109.8 no
C117 . C137 . C138 . 110.5(3) yes
C117 . C137 . C139 . 107.7(3) yes
C138 . C137 . C139 . 108.8(4) yes
C117 . C137 . C140 . 112.1(3) yes
C138 . C137 . C140 . 108.5(4) yes
C139 . C137 . C140 . 109.2(4) yes
C137 . C138 . H1381 . 108.7 no
C137 . C138 . H1382 . 111.0 no
H1381 . C138 . H1382 . 108.6 no
C137 . C138 . H1383 . 109.8 no
H1381 . C138 . H1383 . 108.8 no
H1382 . C138 . H1383 . 109.9 no
C137 . C139 . H1391 . 108.4 no
C137 . C139 . H1392 . 109.7 no
H1391 . C139 . H1392 . 109.6 no
C137 . C139 . H1393 . 110.5 no
H1391 . C139 . H1393 . 107.8 no
H1392 . C139 . H1393 . 110.9 no
C137 . C140 . H1401 . 107.3 no
C137 . C140 . H1402 . 110.5 no
H1401 . C140 . H1402 . 106.8 no
C137 . C140 . H1403 . 112.3 no
H1401 . C140 . H1403 . 109.7 no
H1402 . C140 . H1403 . 110.0 no
C123 . C141 . C142 . 112.6(5) yes
C123 . C141 . C143 . 107.1(5) yes
C142 . C141 . C143 . 106.9(6) yes
C123 . C141 . C144 . 112.5(5) yes
C142 . C141 . C144 . 115.0(7) yes
C143 . C141 . C144 . 101.7(7) yes
C141 . C142 . H1421 . 108.5 no
C141 . C142 . H1422 . 108.2 no
H1421 . C142 . H1422 . 111.0 no
C141 . C142 . H1423 . 106.2 no
H1421 . C142 . H1423 . 112.4 no
H1422 . C142 . H1423 . 110.3 no
C141 . C143 . H1431 . 104.1 no
C141 . C143 . H1432 . 110.3 no
H1431 . C143 . H1432 . 111.7 no
C141 . C143 . H1433 . 108.6 no
H1431 . C143 . H1433 . 110.1 no
H1432 . C143 . H1433 . 111.8 no
C141 . C144 . H1441 . 109.7 no
C141 . C144 . H1442 . 109.8 no
H1441 . C144 . H1442 . 109.5 no
C141 . C144 . H1443 . 109.0 no
H1441 . C144 . H1443 . 109.5 no
H1442 . C144 . H1443 . 109.5 no
O146 . C147 . C148 . 108.4(3) yes
O146 . C147 . H1471 . 107.7 no
C148 . C147 . H1471 . 112.3 no
O146 . C147 . H1472 . 109.1 no
C148 . C147 . H1472 . 111.0 no
H1471 . C147 . H1472 . 108.2 no
C147 . C148 . C149 . 109.0(5) yes
C147 . C148 . C151 . 109.8(4) yes
C149 . C148 . C151 . 112.1(5) yes
C147 . C148 . H1481 . 109.8 no
C149 . C148 . H1481 . 114.3 no
C151 . C148 . H1481 . 101.7 no
C148 . C149 . C150 . 117.6(7) yes
C148 . C149 . H1491 . 110.9 no
C150 . C149 . H1491 . 110.4 no
C148 . C149 . H1492 . 104.5 no
C150 . C149 . H1492 . 98.6 no
H1491 . C149 . H1492 . 114.3 no
C149 . C150 . H1501 . 104.7 no
C149 . C150 . H1502 . 109.9 no
H1501 . C150 . H1502 . 110.4 no
C149 . C150 . H1503 . 109.4 no
H1501 . C150 . H1503 . 111.5 no
H1502 . C150 . H1503 . 110.8 no
C148 . C151 . H1511 . 105.9 no
C148 . C151 . H1512 . 109.2 no
H1511 . C151 . H1512 . 110.9 no
C148 . C151 . H1513 . 105.5 no
H1511 . C151 . H1513 . 109.7 no
H1512 . C151 . H1513 . 115.2 no
O153 . C154 . C155 . 108.1(3) yes
O153 . C154 . H1541 . 110.4 no
C155 . C154 . H1541 . 110.7 no
O153 . C154 . H1542 . 109.8 no
C155 . C154 . H1542 . 109.4 no
H1541 . C154 . H1542 . 108.5 no
C154 . C155 . C156 . 113.4(3) yes
C154 . C155 . C158 . 109.8(4) yes
C156 . C155 . C158 . 110.9(4) yes
C154 . C155 . H1551 . 106.4 no
C156 . C155 . H1551 . 108.5 no
C158 . C155 . H1551 . 107.5 no
C155 . C156 . C157 . 113.2(5) yes
C155 . C156 . H1561 . 106.3 no
C157 . C156 . H1561 . 112.2 no
C155 . C156 . H1562 . 108.0 no
C157 . C156 . H1562 . 109.9 no
H1561 . C156 . H1562 . 107.0 no
C156 . C157 . H1571 . 110.6 no
C156 . C157 . H1572 . 111.8 no
H1571 . C157 . H1572 . 110.1 no
C156 . C157 . H1573 . 110.7 no
H1571 . C157 . H1573 . 105.7 no
H1572 . C157 . H1573 . 107.7 no
C155 . C158 . H1581 . 108.0 no
C155 . C158 . H1582 . 108.8 no
H1581 . C158 . H1582 . 109.5 no
C155 . C158 . H1583 . 109.8 no
H1581 . C158 . H1583 . 109.9 no
H1582 . C158 . H1583 . 110.7 no
Cl202 . C201 . Cl203 . 112.1(5) yes
Cl202 . C201 . H2011 . 109.8 no
Cl203 . C201 . H2011 . 108.6 no
Cl202 . C201 . H2012 . 106.0 no
Cl203 . C201 . H2012 . 107.8 no
H2011 . C201 . H2012 . 112.5 no
Cl303 . C301 . Cl302 . 109.25(11) yes
Cl303 . C301 . H3011 . 109.1 no
Cl302 . C301 . H3011 . 109.8 no
Cl303 . C301 . H3012 . 108.9 no
Cl302 . C301 . H3012 . 110.8 no
H3011 . C301 . H3012 . 109.0 no
Cl313 . C311 . Cl312 . 109.12(11) yes
Cl313 . C311 . H3111 . 108.9 no
Cl312 . C311 . H3111 . 110.1 no
Cl313 . C311 . H3112 . 109.2 no
Cl312 . C311 . H3112 . 110.0 no
H3111 . C311 . H3112 . 109.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O45 . H451 . O53 . 171(5) 0.803 1.954 2.749(7) yes
O52 . H521 . O46 . 160(5) 0.833 1.961 2.758(7) yes
O145 . H1451 . O153 . 161(5) 0.798 1.990 2.757(7) yes
O152 . H1521 . O146 . 171(5) 0.814 1.986 2.793(7) yes


####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2012845'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream generated by an Oxford 
Cryosystems Desktop cooler with a nominal stability of 2K. 
;
_refine_special_details          
; 
? 
;

# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.5461(7)
_cell_length_b                   14.8294(7)
_cell_length_c                   13.8774(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.353(2)
_cell_angle_gamma                90
_cell_volume                     2539.9(2)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C50 H68 Cl4 O4 S2 
# Dc =      1.23 Fooo =   1000.00 Mu =      3.56 M =    939.03
# Found Formula = C50.00 H68 Cl4.00 O4 S2 
# Dc =      1.23 FOOO =   1000.00 Mu =      3.56 M =    939.03

_chemical_formula_sum            'C50.00 H68 Cl4.00 O4 S2'
_chemical_formula_moiety         'C50.00 H68 Cl4.00 O4 S2'
_chemical_compound_source        .
_chemical_formula_weight         939.03


_cell_measurement_reflns_used    148
_cell_measurement_theta_min      4
_cell_measurement_theta_max      23
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.170
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_max          0.215

_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1000.000
_exptl_absorpt_coefficient_mu    0.356

# Sheldrick geometric approximatio 0.94 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.94
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      200
_diffrn_reflns_number            66413
_reflns_number_total             5579
_diffrn_reflns_av_R_equivalents  0.038
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5579 
# Theoretical number of reflections is about 11207 


_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         27.101
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        27.101
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   2.32
_oxford_diffrn_Wilson_scale      19.74

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.69
_refine_diff_density_max         0.52


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     36
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5578
_oxford_refine_ls_R_factor_ref   0.0611
_refine_ls_wR_factor_ref         0.1283
_refine_ls_goodness_of_fit_ref   0.9390
_refine_ls_shift/su_max          0.0009898
_refine_ls_shift/su_mean         0.0000950


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5578
_refine_ls_R_factor_all          0.0611
_refine_ls_wR_factor_all         0.1283

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4748
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_gt          0.1159


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 5.21 6.77 2.28 0.361 0.209E-01 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cl1 Cl 0.8035(3) 0.76511(18) 0.34239(12) 0.0877 0.751(7) Uani G U P 2 1 .
Cl2 Cl 0.8094(2) 0.65327(17) 0.51474(19) 0.0869 0.751(7) Uani G U P 2 1 .
Cl3 Cl 0.7951(8) 0.6387(5) 0.4665(11) 0.1228 0.249(7) Uani G U P 2 2 .
Cl4 Cl 0.8437(8) 0.8005(8) 0.3791(10) 0.1243 0.249(7) Uani G U P 2 2 .
C3 C 0.51864(16) 1.22156(13) 0.44622(15) 0.0211 1.0000 Uani . . . . . .
C4 C 0.60867(17) 1.27273(14) 0.43442(15) 0.0220 1.0000 Uani . . . . . .
C5 C 0.70056(17) 1.27782(14) 0.50777(15) 0.0228 1.0000 Uani . . . . . .
C6 C 0.69753(17) 1.23040(14) 0.59389(15) 0.0228 1.0000 Uani . . . . . .
C7 C 0.60897(16) 1.17842(13) 0.60786(14) 0.0204 1.0000 Uani . . . . . .
C8 C 0.61145(17) 1.12793(14) 0.70357(15) 0.0230 1.0000 Uani . . . . . .
C9 C 0.66531(16) 1.03637(14) 0.70223(14) 0.0206 1.0000 Uani . . . . . .
C10 C 0.77779(17) 1.03065(14) 0.72795(15) 0.0239 1.0000 Uani . . . . . .
C11 C 0.83364(16) 0.95025(15) 0.72410(16) 0.0244 1.0000 Uani . . . . . .
C12 C 0.77249(16) 0.87361(14) 0.69395(15) 0.0219 1.0000 Uani . . . . . .
C13 C 0.65907(16) 0.87636(13) 0.66977(14) 0.0198 1.0000 Uani . . . . . .
C15 C 0.80076(18) 1.33282(17) 0.49518(17) 0.0303 1.0000 Uani . . . . . .
C16 C 0.9042(3) 1.2837(3) 0.5465(4) 0.0630 0.797(5) Uani . U P 1 1 .
C17 C 0.7960(4) 1.4224(3) 0.5496(4) 0.0581 0.797(5) Uani . U P 1 1 .
C18 C 0.8078(4) 1.3473(5) 0.3909(3) 0.0731 0.797(5) Uani . U P 1 1 .
C19 C 0.95783(18) 0.94817(17) 0.7547(2) 0.0346 1.0000 Uani . . . . . .
C20 C 1.0062(2) 0.8596(2) 0.7274(3) 0.0617 1.0000 Uani . . . . . .
C21 C 0.9855(2) 0.9607(3) 0.8662(2) 0.0655 1.0000 Uani . . . . . .
C22 C 1.0075(2) 1.0257(2) 0.7051(3) 0.0511 1.0000 Uani . . . . . .
C23 C 0.51890(16) 1.17281(13) 0.53240(15) 0.0207 1.0000 Uani . . . . . .
C24 C 0.60576(15) 0.95847(13) 0.67343(14) 0.0186 1.0000 Uani . . . . . .
C27 C 0.43109(18) 0.93977(17) 0.71863(17) 0.0307 1.0000 Uani . . . . . .
C28 C 0.31877(19) 0.97929(18) 0.69017(19) 0.0356 1.0000 Uani . . . . . .
C29 C 0.2598(2) 0.9508(2) 0.5895(2) 0.0480 1.0000 Uani . . . . . .
C30 C 0.7942(6) 0.76354(15) 0.46745(16) 0.0782 0.751(7) Uani G U P 2 1 .
C31 C 0.7441(7) 0.7472(6) 0.4350(11) 0.0747 0.249(7) Uani G U P 2 2 .
C36 C 0.7683(16) 1.4118(18) 0.4127(15) 0.0749 0.203(5) Uani . U P 1 2 .
C37 C 0.8773(13) 1.2724(13) 0.4442(17) 0.0673 0.203(5) Uani . U P 1 2 .
C38 C 0.8637(15) 1.3740(13) 0.5794(13) 0.0593 0.203(5) Uani . U P 1 2 .
S14 S 0.59674(4) 0.76936(3) 0.64790(4) 0.0247 1.0000 Uani . . . . . .
O25 O 0.42955(12) 1.12302(11) 0.54082(11) 0.0270 1.0000 Uani . . . . . .
O26 O 0.49414(11) 0.96638(10) 0.64508(10) 0.0216 1.0000 Uani . . . . . .
H41 H 0.6062 1.3048 0.3758 0.0250 1.0000 Uiso R . . . . .
H61 H 0.7576 1.2336 0.6447 0.0264 1.0000 Uiso R . . . . .
H81 H 0.6542 1.1630 0.7555 0.0261 1.0000 Uiso R . . . . .
H82 H 0.5384 1.1220 0.7164 0.0254 1.0000 Uiso R . . . . .
H101 H 0.8174 1.0822 0.7488 0.0268 1.0000 Uiso R . . . . .
H121 H 0.8069 0.8195 0.6896 0.0251 1.0000 Uiso R . . . . .
H161 H 0.9072 1.2786 0.6164 0.0940 0.797(5) Uiso R . P 1 1 .
H162 H 0.9078 1.2229 0.5204 0.0941 0.797(5) Uiso R . P 1 1 .
H163 H 0.9665 1.3158 0.5356 0.0936 0.797(5) Uiso R . P 1 1 .
H171 H 0.7912 1.4118 0.6177 0.0892 0.797(5) Uiso R . P 1 1 .
H172 H 0.8598 1.4573 0.5451 0.0890 0.797(5) Uiso R . P 1 1 .
H173 H 0.7309 1.4560 0.5182 0.0888 0.797(5) Uiso R . P 1 1 .
H181 H 0.7471 1.3829 0.3601 0.1108 0.797(5) Uiso R . P 1 1 .
H182 H 0.8720 1.3785 0.3859 0.1105 0.797(5) Uiso R . P 1 1 .
H183 H 0.8070 1.2909 0.3570 0.1107 0.797(5) Uiso R . P 1 1 .
H201 H 0.9804 0.8116 0.7635 0.0895 1.0000 Uiso R . . . . .
H202 H 0.9849 0.8510 0.6565 0.0890 1.0000 Uiso R . . . . .
H203 H 1.0835 0.8643 0.7434 0.0894 1.0000 Uiso R . . . . .
H211 H 0.9573 1.0182 0.8847 0.0982 1.0000 Uiso R . . . . .
H212 H 0.9560 0.9119 0.8987 0.0977 1.0000 Uiso R . . . . .
H213 H 1.0617 0.9597 0.8852 0.0978 1.0000 Uiso R . . . . .
H221 H 0.9816 1.0825 0.7237 0.0737 1.0000 Uiso R . . . . .
H222 H 0.9868 1.0188 0.6345 0.0734 1.0000 Uiso R . . . . .
H223 H 1.0857 1.0233 0.7220 0.0735 1.0000 Uiso R . . . . .
H251 H 0.4449 1.0780 0.5761 0.0411 1.0000 Uiso R . . . . .
H271 H 0.4664 0.9626 0.7823 0.0366 1.0000 Uiso R . . . . .
H272 H 0.4273 0.8734 0.7205 0.0362 1.0000 Uiso R . . . . .
H281 H 0.3232 1.0453 0.6930 0.0420 1.0000 Uiso R . . . . .
H282 H 0.2767 0.9589 0.7392 0.0423 1.0000 Uiso R . . . . .
H291 H 0.2482 0.8869 0.5890 0.0703 1.0000 Uiso R . . . . .
H292 H 0.2979 0.9673 0.5381 0.0699 1.0000 Uiso R . . . . .
H293 H 0.1876 0.9794 0.5773 0.0694 1.0000 Uiso R . . . . .
H301 H 0.8558(10) 0.8030(3) 0.5029(2) 0.1074 0.751(7) Uiso G . P 2 1 .
H302 H 0.7216(9) 0.7878(5) 0.4743(5) 0.1073 0.751(7) Uiso G . P 2 1 .
H311 H 0.733(2) 0.7799(9) 0.4938(15) 0.1053 0.249(7) Uiso G . P 2 2 .
H312 H 0.6752(5) 0.7426(11) 0.3892(19) 0.1050 0.249(7) Uiso G . P 2 2 .
H361 H 0.8319 1.4557 0.4178 0.1369 0.203(5) Uiso R . P 1 2 .
H362 H 0.7018 1.4414 0.4331 0.1370 0.203(5) Uiso R . P 1 2 .
H363 H 0.7493 1.3850 0.3436 0.1370 0.203(5) Uiso R . P 1 2 .
H371 H 0.8368 1.2470 0.3848 0.0969 0.203(5) Uiso R . P 1 2 .
H372 H 0.9054 1.2241 0.4877 0.0970 0.203(5) Uiso R . P 1 2 .
H373 H 0.9366 1.3067 0.4284 0.0970 0.203(5) Uiso R . P 1 2 .
H381 H 0.9228 1.4068 0.5610 0.1080 0.203(5) Uiso R . P 1 2 .
H382 H 0.8202 1.4139 0.6106 0.1081 0.203(5) Uiso R . P 1 2 .
H383 H 0.8921 1.3270 0.6246 0.1079 0.203(5) Uiso R . P 1 2 .

_refine_ls_extinction_coef       580(50)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.2744(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . C30 . 1.76040(10) yes
Cl2 . C30 . 1.75944(7) yes
Cl3 . C31 . 1.75762(7) yes
Cl4 . C31 . 1.77224(7) yes
C3 . S14 2_676 1.772(2) yes
C3 . C4 . 1.395(3) yes
C3 . C23 . 1.397(3) yes
C4 . C5 . 1.396(3) yes
C4 . H41 . 0.937 no
C5 . C6 . 1.393(3) yes
C5 . C15 . 1.535(3) yes
C6 . C7 . 1.394(3) yes
C6 . H61 . 0.936 no
C7 . C8 . 1.520(3) yes
C7 . C23 . 1.398(3) yes
C8 . C9 . 1.518(3) yes
C8 . H81 . 0.969 no
C8 . H82 . 0.968 no
C9 . C10 . 1.395(3) yes
C9 . C24 . 1.395(3) yes
C10 . C11 . 1.389(3) yes
C10 . H101 . 0.929 no
C11 . C12 . 1.393(3) yes
C11 . C19 . 1.540(3) yes
C12 . C13 . 1.403(3) yes
C12 . H121 . 0.919 no
C13 . C24 . 1.395(3) yes
C13 . S14 . 1.771(2) yes
C15 . C16 . 1.545(4) yes
C15 . C17 . 1.535(5) yes
C15 . C18 . 1.481(4) yes
C15 . C36 . 1.637(19) yes
C15 . C37 . 1.572(18) yes
C15 . C38 . 1.425(16) yes
C16 . H161 . 0.967 no
C16 . H162 . 0.976 no
C16 . H163 . 0.950 no
C17 . H171 . 0.971 no
C17 . H172 . 0.964 no
C17 . H173 . 0.989 no
C18 . H181 . 0.962 no
C18 . H182 . 0.942 no
C18 . H183 . 0.958 no
C19 . C20 . 1.522(4) yes
C19 . C21 . 1.535(4) yes
C19 . C22 . 1.529(4) yes
C20 . H201 . 0.960 no
C20 . H202 . 0.981 no
C20 . H203 . 0.958 no
C21 . H211 . 0.975 no
C21 . H212 . 0.961 no
C21 . H213 . 0.945 no
C22 . H221 . 0.955 no
C22 . H222 . 0.972 no
C22 . H223 . 0.968 no
C23 . O25 . 1.365(2) yes
C24 . O26 . 1.390(2) yes
C27 . C28 . 1.512(3) yes
C27 . O26 . 1.454(3) yes
C27 . H271 . 0.975 no
C27 . H272 . 0.986 no
C28 . C29 . 1.518(4) yes
C28 . H281 . 0.980 no
C28 . H282 . 0.981 no
C29 . H291 . 0.958 no
C29 . H292 . 0.960 no
C29 . H293 . 0.988 no
C30 . H301 . 1.023 no
C30 . H302 . 0.999 no
C31 . H311 . 0.982 no
C31 . H312 . 0.979 no
C36 . H361 . 1.023 no
C36 . H362 . 1.027 no
C36 . H363 . 1.026 no
C37 . H371 . 0.963 no
C37 . H372 . 0.962 no
C37 . H373 . 0.958 no
C38 . H381 . 0.959 no
C38 . H382 . 0.960 no
C38 . H383 . 0.962 no
O25 . H251 . 0.829 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S14 2_676 C3 . C4 . 116.34(15) yes
S14 2_676 C3 . C23 . 123.11(16) yes
C4 . C3 . C23 . 120.32(18) yes
C3 . C4 . C5 . 121.59(19) yes
C3 . C4 . H41 . 118.5 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 116.87(19) yes
C4 . C5 . C15 . 122.12(19) yes
C6 . C5 . C15 . 121.01(18) yes
C5 . C6 . C7 . 122.93(18) yes
C5 . C6 . H61 . 118.6 no
C7 . C6 . H61 . 118.5 no
C6 . C7 . C8 . 120.14(18) yes
C6 . C7 . C23 . 119.07(18) yes
C8 . C7 . C23 . 120.79(18) yes
C7 . C8 . C9 . 111.66(17) yes
C7 . C8 . H81 . 107.9 no
C9 . C8 . H81 . 107.5 no
C7 . C8 . H82 . 109.5 no
C9 . C8 . H82 . 111.1 no
H81 . C8 . H82 . 109.1 no
C8 . C9 . C10 . 118.90(18) yes
C8 . C9 . C24 . 121.84(18) yes
C10 . C9 . C24 . 119.23(19) yes
C9 . C10 . C11 . 122.46(19) yes
C9 . C10 . H101 . 119.4 no
C11 . C10 . H101 . 118.2 no
C10 . C11 . C12 . 117.23(18) yes
C10 . C11 . C19 . 119.94(19) yes
C12 . C11 . C19 . 122.8(2) yes
C11 . C12 . C13 . 121.90(19) yes
C11 . C12 . H121 . 119.5 no
C13 . C12 . H121 . 118.6 no
C12 . C13 . C24 . 119.29(18) yes
C12 . C13 . S14 . 114.38(15) yes
C24 . C13 . S14 . 126.06(15) yes
C5 . C15 . C16 . 109.5(2) yes
C5 . C15 . C17 . 107.4(2) yes
C16 . C15 . C17 . 106.5(3) yes
C5 . C15 . C18 . 112.5(2) yes
C16 . C15 . C18 . 109.0(3) yes
C17 . C15 . C18 . 111.7(4) yes
C5 . C15 . C36 . 110.7(6) yes
C5 . C15 . C37 . 109.1(6) yes
C36 . C15 . C37 . 100.8(12) yes
C5 . C15 . C38 . 118.6(6) yes
C36 . C15 . C38 . 107.4(11) yes
C37 . C15 . C38 . 108.7(11) yes
C15 . C16 . H161 . 112.2 no
C15 . C16 . H162 . 110.8 no
H161 . C16 . H162 . 107.7 no
C15 . C16 . H163 . 109.7 no
H161 . C16 . H163 . 108.3 no
H162 . C16 . H163 . 108.0 no
C15 . C17 . H171 . 110.6 no
C15 . C17 . H172 . 109.1 no
H171 . C17 . H172 . 110.4 no
C15 . C17 . H173 . 108.7 no
H171 . C17 . H173 . 108.6 no
H172 . C17 . H173 . 109.3 no
C15 . C18 . H181 . 109.4 no
C15 . C18 . H182 . 110.2 no
H181 . C18 . H182 . 108.5 no
C15 . C18 . H183 . 110.9 no
H181 . C18 . H183 . 108.8 no
H182 . C18 . H183 . 109.0 no
C11 . C19 . C20 . 112.2(2) yes
C11 . C19 . C21 . 108.0(2) yes
C20 . C19 . C21 . 109.1(3) yes
C11 . C19 . C22 . 109.5(2) yes
C20 . C19 . C22 . 108.9(2) yes
C21 . C19 . C22 . 109.1(3) yes
C19 . C20 . H201 . 108.9 no
C19 . C20 . H202 . 108.3 no
H201 . C20 . H202 . 111.8 no
C19 . C20 . H203 . 108.2 no
H201 . C20 . H203 . 110.7 no
H202 . C20 . H203 . 108.8 no
C19 . C21 . H211 . 110.1 no
C19 . C21 . H212 . 110.2 no
H211 . C21 . H212 . 110.3 no
C19 . C21 . H213 . 108.2 no
H211 . C21 . H213 . 109.7 no
H212 . C21 . H213 . 108.3 no
C19 . C22 . H221 . 110.9 no
C19 . C22 . H222 . 108.6 no
H221 . C22 . H222 . 108.9 no
C19 . C22 . H223 . 109.9 no
H221 . C22 . H223 . 110.2 no
H222 . C22 . H223 . 108.3 no
C7 . C23 . C3 . 119.18(18) yes
C7 . C23 . O25 . 122.26(18) yes
C3 . C23 . O25 . 118.54(17) yes
C13 . C24 . C9 . 119.86(18) yes
C13 . C24 . O26 . 121.92(17) yes
C9 . C24 . O26 . 118.16(17) yes
C28 . C27 . O26 . 108.10(18) yes
C28 . C27 . H271 . 110.6 no
O26 . C27 . H271 . 109.0 no
C28 . C27 . H272 . 110.3 no
O26 . C27 . H272 . 109.0 no
H271 . C27 . H272 . 109.8 no
C27 . C28 . C29 . 114.2(2) yes
C27 . C28 . H281 . 109.4 no
C29 . C28 . H281 . 109.2 no
C27 . C28 . H282 . 107.0 no
C29 . C28 . H282 . 108.5 no
H281 . C28 . H282 . 108.3 no
C28 . C29 . H291 . 109.3 no
C28 . C29 . H292 . 112.8 no
H291 . C29 . H292 . 110.0 no
C28 . C29 . H293 . 108.6 no
H291 . C29 . H293 . 106.9 no
H292 . C29 . H293 . 109.1 no
Cl1 . C30 . Cl2 . 110.99 yes
Cl1 . C30 . H301 . 106.8 no
Cl2 . C30 . H301 . 109.3 no
Cl1 . C30 . H302 . 108.155(3) no
Cl2 . C30 . H302 . 109.8 no
H301 . C30 . H302 . 111.787(4) no
Cl4 . C31 . Cl3 . 105.280(4) yes
Cl4 . C31 . H311 . 111.294(3) no
Cl3 . C31 . H311 . 110.3 no
Cl4 . C31 . H312 . 110.882(4) no
Cl3 . C31 . H312 . 109.711(4) no
H311 . C31 . H312 . 109.3 no
C15 . C36 . H361 . 108.3 no
C15 . C36 . H362 . 103.0 no
H361 . C36 . H362 . 111.8 no
C15 . C36 . H363 . 111.3 no
H361 . C36 . H363 . 111.0 no
H362 . C36 . H363 . 111.1 no
C15 . C37 . H371 . 109.7 no
C15 . C37 . H372 . 109.0 no
H371 . C37 . H372 . 108.9 no
C15 . C37 . H373 . 111.2 no
H371 . C37 . H373 . 108.9 no
H372 . C37 . H373 . 109.2 no
C15 . C38 . H381 . 109.9 no
C15 . C38 . H382 . 111.0 no
H381 . C38 . H382 . 109.6 no
C15 . C38 . H383 . 108.1 no
H381 . C38 . H383 . 109.1 no
H382 . C38 . H383 . 109.1 no
C3 2_676 S14 . C13 . 109.59(9) yes
C23 . O25 . H251 . 112.3 no
C27 . O26 . C24 . 115.22(15) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O25 . H251 . O26 . 172 0.83 1.96 2.779(7) yes
C30 . H302 . O25 2_676 162.3(3) 0.999 2.291 3.257(7) yes
C31 . H302 . O25 2_676 133.0(9) 0.890 2.291 2.970(7) yes
C30 . H311 . O25 2_676 141.1(13) 0.944 2.468 3.257(7) yes


####################################################################### 
# 
# 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_DK161
_database_code_depnum_ccdc_archive 'CCDC 2012843'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_exptl_special_details           
; 
 The crystal was 
placed in the cold stream generated by an Oxford 
Cryosystems Desktop cooler with a nominal stability of 2K. 
;
_refine_special_details          
; 
? 
;

# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.1733(13)
_cell_length_b                   13.5456(12)
_cell_length_c                   19.6259(17)
_cell_angle_alpha                73.045(2)
_cell_angle_beta                 86.981(3)
_cell_angle_gamma                62.585(3)
_cell_volume                     2959.9(5)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C60 H60 Cl2 O20 S2 
# Dc =      1.39 Fooo =   1292.00 Mu =      2.57 M =   1236.16
# Found Formula = C63 H82.00 Cl2 O4 S2 
# Dc =      1.17 FOOO =   1115.99 Mu =      2.25 M =   1038.38

_chemical_formula_sum            'C63 H82.00 Cl2 O4 S2'
_chemical_formula_moiety         'C63 H82.00 Cl2 O4 S2'
_chemical_compound_source        .
_chemical_formula_weight         1038.38


_cell_measurement_reflns_used    238
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.158
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_max          0.234

_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1115.995
_exptl_absorpt_coefficient_mu    0.225

# Sheldrick geometric approximatio 0.96 0.97 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.97
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_reflns_number            170958
_diffrn_reflns_av_unetI/netI     0.107
_reflns_number_total             25037
_diffrn_reflns_av_R_equivalents  0.060
# Number of reflections without Friedels Law is 25037 
# Number of reflections with Friedels Law is 12575 
# Theoretical number of reflections is about 12572 


_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         26.732
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        26.732
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              -24
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   2.31
_oxford_diffrn_Wilson_scale      68.47

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.41
_refine_diff_density_max         0.39


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     137
_refine_ls_number_parameters     1353
_refine_ls_number_reflns         25010
_oxford_refine_ls_R_factor_ref   0.0628
_refine_ls_wR_factor_ref         0.1057
_refine_ls_goodness_of_fit_ref   1.0035
_refine_ls_shift/su_max          0.0006571
_refine_ls_shift/su_mean         0.0000380


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        25021
_refine_ls_R_factor_all          0.0630
_refine_ls_wR_factor_all         0.1068

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                19856
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_gt          0.0956

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                  0.007(15) # for 10732 Friedel pairs 
_oxford_Bijvoet_difference       -0.003(17) # for 10732 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          -0.03(4) # for 12462 Friedel pairs 
_refine_ls_abs_structure_Flack   -0.003(17)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 10732 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 1.35P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S2 S 1.07865(8) 0.25476(7) 0.70490(5) 0.0270 1.0000 Uani . . . . . .
S14 S 0.90460(8) -0.08954(8) 0.51630(5) 0.0286 1.0000 Uani . . . . . .
S102 S 0.52588(7) -0.24202(7) 0.08843(5) 0.0255 1.0000 Uani . . . . . .
S114 S 0.70290(7) 0.08528(8) 0.29106(4) 0.0265 1.0000 Uani . . . . . .
Cl81 Cl 1.00597(11) -0.17913(10) 0.75196(6) 0.0634 1.0000 Uani . . . . . .
Cl82 Cl 0.92393(11) 0.00593(10) 0.81857(7) 0.0691 1.0000 Uani . . . . . .
Cl91 Cl 0.59492(10) 0.19367(10) 0.04774(6) 0.0619 1.0000 Uani . . . . . .
Cl92 Cl 0.67780(11) 0.00910(11) -0.01942(7) 0.0683 1.0000 Uani . . . . . .
O45 O 1.16651(18) 0.13743(17) 0.58752(10) 0.0242 1.0000 Uani . . . . . .
O56 O 1.07033(19) 0.01120(18) 0.53665(12) 0.0305 1.0000 Uani D . . . . .
O57 O 0.84356(18) 0.16129(18) 0.49967(10) 0.0255 1.0000 Uani . . . . . .
O68 O 0.93218(19) 0.23784(19) 0.59286(11) 0.0276 1.0000 Uani D . . . . .
O145 O 0.76920(18) -0.16088(18) 0.29957(10) 0.0250 1.0000 Uani . . . . . .
O156 O 0.53636(19) -0.00788(18) 0.26897(12) 0.0303 1.0000 Uani D . . . . .
O157 O 0.44178(17) -0.13220(17) 0.20936(10) 0.0223 1.0000 Uani . . . . . .
O168 O 0.67421(19) -0.2245(2) 0.20006(11) 0.0301 1.0000 Uani D . . . . .
C1 C 1.1617(2) 0.1022(2) 0.71585(15) 0.0226 1.0000 Uani . . . . . .
C3 C 0.9350(3) 0.2792(2) 0.70506(15) 0.0234 1.0000 Uani . . . . . .
C4 C 0.8716(3) 0.3183(3) 0.75967(17) 0.0312 1.0000 Uani . . . . . .
C5 C 0.7555(3) 0.3524(3) 0.75983(17) 0.0326 1.0000 Uani . . . . . .
C6 C 0.7027(3) 0.3469(3) 0.70224(17) 0.0307 1.0000 Uani . . . . . .
C7 C 0.7621(3) 0.3086(2) 0.64717(16) 0.0264 1.0000 Uani . . . . . .
C8 C 0.6995(3) 0.3069(3) 0.58424(16) 0.0256 1.0000 Uani . . . . . .
C9 C 0.7179(3) 0.1841(3) 0.59311(16) 0.0249 1.0000 Uani . . . . . .
C10 C 0.6657(3) 0.1350(3) 0.64637(17) 0.0287 1.0000 Uani . . . . . .
C11 C 0.6833(3) 0.0207(3) 0.66153(16) 0.0279 1.0000 Uani . . . . . .
C12 C 0.7590(3) -0.0460(3) 0.62145(16) 0.0259 1.0000 Uani . . . . . .
C13 C 0.8117(3) 0.0001(3) 0.56738(15) 0.0224 1.0000 Uani . . . . . .
C15 C 1.0418(3) -0.1619(3) 0.56457(15) 0.0229 1.0000 Uani . . . . . .
C16 C 1.0897(3) -0.2811(3) 0.59554(16) 0.0308 1.0000 Uani . . . . . .
C17 C 1.2009(3) -0.3495(3) 0.62816(17) 0.0333 1.0000 Uani . . . . . .
C18 C 1.2634(3) -0.2905(3) 0.62933(17) 0.0321 1.0000 Uani . . . . . .
C19 C 1.2197(3) -0.1708(3) 0.59974(15) 0.0235 1.0000 Uani . . . . . .
C20 C 1.2912(2) -0.1097(3) 0.60347(15) 0.0217 1.0000 Uani . . . . . .
C21 C 1.2593(3) -0.0574(3) 0.66624(15) 0.0227 1.0000 Uani . . . . . .
C22 C 1.2905(3) -0.1326(3) 0.73589(16) 0.0248 1.0000 Uani . . . . . .
C23 C 1.2599(3) -0.0954(3) 0.79634(15) 0.0238 1.0000 Uani . . . . . .
C24 C 1.1939(3) 0.0245(3) 0.78440(16) 0.0247 1.0000 Uani . . . . . .
C25 C 1.1975(3) 0.0619(3) 0.65641(15) 0.0216 1.0000 Uani . . . . . .
C26 C 1.1071(3) -0.1050(3) 0.56638(15) 0.0229 1.0000 Uani . . . . . .
C27 C 0.7885(3) 0.1160(3) 0.55174(15) 0.0229 1.0000 Uani . . . . . .
C28 C 0.8797(3) 0.2740(2) 0.64848(15) 0.0221 1.0000 Uani . . . . . .
C29 C 0.6837(3) 0.3987(3) 0.81740(19) 0.0457 1.0000 Uani . . . . . .
C30 C 0.7567(4) 0.3922(6) 0.8776(3) 0.0899 1.0000 Uani . . . . . .
C31 C 0.5918(4) 0.5245(4) 0.7835(3) 0.0682 1.0000 Uani . . . . . .
C32 C 0.6232(5) 0.3234(5) 0.8506(2) 0.0752 1.0000 Uani . . . . . .
C33 C 0.6208(3) -0.0262(3) 0.71984(18) 0.0353 1.0000 Uani . . . . . .
C34 C 0.6498(4) -0.0168(4) 0.7920(2) 0.0531 1.0000 Uani . . . . . .
C35 C 0.4919(3) 0.0459(4) 0.6996(3) 0.0627 1.0000 Uani . . . . . .
C36 C 0.6569(4) -0.1552(4) 0.7310(2) 0.0574 1.0000 Uani . . . . . .
C37 C 1.2504(3) -0.4802(2) 0.66193(17) 0.0583 1.0000 Uani D . . . . .
C38 C 1.1555(6) -0.4959(6) 0.7223(4) 0.0663 0.566(5) Uani D . P 1 1 .
C39 C 1.2269(6) -0.5337(5) 0.6097(3) 0.0698 0.566(5) Uani D . P 1 1 .
C40 C 1.3559(6) -0.5398(6) 0.7050(3) 0.0687 0.566(5) Uani D . P 1 1 .
C41 C 1.3018(3) -0.1825(3) 0.87128(16) 0.0304 1.0000 Uani . . . . . .
C42 C 1.2828(4) -0.2879(3) 0.87688(19) 0.0462 1.0000 Uani . . . . . .
C43 C 1.4311(3) -0.2232(3) 0.88420(18) 0.0400 1.0000 Uani . . . . . .
C44 C 1.2411(3) -0.1286(3) 0.92944(18) 0.0429 1.0000 Uani . . . . . .
C46 C 1.2194(3) 0.2134(3) 0.56682(16) 0.0324 1.0000 Uani . . . . . .
C47 C 1.2504(3) 0.2255(3) 0.49226(16) 0.0277 1.0000 Uani . . . . . .
C48 C 1.3049(2) 0.3043(2) 0.46477(14) 0.0326 1.0000 Uani . . . . . .
C49 C 1.4133(3) 0.2445(3) 0.42596(16) 0.0414 1.0000 Uani . . . . . .
C50 C 1.3256(3) 0.2811(3) 0.36278(17) 0.0384 1.0000 Uani . . . . . .
C51 C 1.2727(3) 0.1988(3) 0.37314(16) 0.0440 1.0000 Uani . . . . . .
C52 C 1.2333(3) 0.1771(3) 0.44711(14) 0.0363 1.0000 Uani . . . . . .
C53 C 1.2441(3) 0.3854(3) 0.39027(17) 0.0411 1.0000 Uani . . . . . .
C54 C 1.4949(3) 0.1168(4) 0.4590(2) 0.0683 1.0000 Uani . . . . . .
C55 C 1.4814(3) 0.3142(4) 0.4083(2) 0.0685 1.0000 Uani . . . . . .
C58 C 0.8038(3) 0.1895(3) 0.42623(15) 0.0382 1.0000 Uani . . . . . .
C59 C 0.8542(3) 0.2607(3) 0.37945(15) 0.0312 1.0000 Uani . . . . . .
C60 C 0.8586(2) 0.2647(2) 0.30110(14) 0.0321 1.0000 Uani . . . . . .
C61 C 0.8086(3) 0.3938(3) 0.25380(15) 0.0358 1.0000 Uani . . . . . .
C62 C 0.9260(3) 0.3843(3) 0.27275(16) 0.0404 1.0000 Uani . . . . . .
C63 C 0.9331(3) 0.3964(3) 0.34675(18) 0.0394 1.0000 Uani . . . . . .
C64 C 0.8950(3) 0.3201(3) 0.40104(17) 0.0331 1.0000 Uani . . . . . .
C65 C 0.9774(3) 0.2514(3) 0.27968(18) 0.0407 1.0000 Uani . . . . . .
C66 C 0.7022(3) 0.4850(3) 0.27591(19) 0.0498 1.0000 Uani . . . . . .
C67 C 0.7897(4) 0.4067(3) 0.17451(17) 0.0450 1.0000 Uani . . . . . .
C80 C 0.9646(4) -0.0329(4) 0.7399(2) 0.0574 1.0000 Uani . . . . . .
C90 C 0.6362(4) 0.0462(4) 0.0593(2) 0.0532 1.0000 Uani . . . . . .
C101 C 0.6703(3) -0.2650(2) 0.08772(15) 0.0217 1.0000 Uani . . . . . .
C103 C 0.4416(2) -0.0913(2) 0.08079(15) 0.0220 1.0000 Uani . . . . . .
C104 C 0.4073(3) -0.0103(3) 0.01287(15) 0.0228 1.0000 Uani . . . . . .
C105 C 0.3407(3) 0.1077(3) 0.00323(16) 0.0250 1.0000 Uani . . . . . .
C106 C 0.3119(3) 0.1429(3) 0.06512(16) 0.0245 1.0000 Uani . . . . . .
C107 C 0.3456(2) 0.0655(2) 0.13344(15) 0.0203 1.0000 Uani . . . . . .
C108 C 0.3173(3) 0.1136(3) 0.19744(15) 0.0224 1.0000 Uani . . . . . .
C109 C 0.3896(3) 0.1727(2) 0.20254(15) 0.0221 1.0000 Uani . . . . . .
C110 C 0.3472(3) 0.2919(3) 0.17128(16) 0.0262 1.0000 Uani . . . . . .
C111 C 0.4115(3) 0.3497(3) 0.17317(17) 0.0293 1.0000 Uani . . . . . .
C112 C 0.5215(3) 0.2826(3) 0.20858(15) 0.0262 1.0000 Uani . . . . . .
C113 C 0.5654(3) 0.1633(3) 0.24108(15) 0.0234 1.0000 Uani . . . . . .
C115 C 0.7929(3) 0.0061(3) 0.23414(15) 0.0236 1.0000 Uani . . . . . .
C116 C 0.8422(3) 0.0567(3) 0.18025(16) 0.0253 1.0000 Uani . . . . . .
C117 C 0.9158(3) -0.0049(3) 0.13714(16) 0.0263 1.0000 Uani . . . . . .
C118 C 0.9334(3) -0.1184(3) 0.14813(16) 0.0259 1.0000 Uani . . . . . .
C119 C 0.8862(2) -0.1721(3) 0.20114(15) 0.0229 1.0000 Uani . . . . . .
C120 C 0.9063(3) -0.2958(3) 0.20852(17) 0.0275 1.0000 Uani . . . . . .
C121 C 0.8447(3) -0.2975(2) 0.14640(16) 0.0242 1.0000 Uani . . . . . .
C122 C 0.9023(3) -0.3372(3) 0.09126(17) 0.0290 1.0000 Uani . . . . . .
C123 C 0.8492(3) -0.3412(3) 0.03333(17) 0.0300 1.0000 Uani . . . . . .
C124 C 0.7309(3) -0.3033(2) 0.03278(16) 0.0257 1.0000 Uani . . . . . .
C125 C 0.7257(3) -0.2601(2) 0.14429(15) 0.0230 1.0000 Uani . . . . . .
C126 C 0.8166(3) -0.1092(3) 0.24547(15) 0.0231 1.0000 Uani . . . . . .
C127 C 0.4997(3) 0.1074(3) 0.23793(15) 0.0221 1.0000 Uani . . . . . .
C128 C 0.4074(2) -0.0537(2) 0.14147(15) 0.0204 1.0000 Uani . . . . . .
C129 C 0.9198(3) -0.3881(4) -0.0251(2) 0.0490 1.0000 Uani D . . . . .
C130 C 0.9903(4) -0.3237(5) -0.0539(3) 0.0801 1.0000 Uani D . . . . .
C131 C 1.0059(5) -0.5167(4) 0.0100(3) 0.0960 1.0000 Uani D . . . . .
C132 C 0.8458(4) -0.3729(5) -0.0869(3) 0.0880 1.0000 Uani D . . . . .
C133 C 0.2953(3) 0.1987(3) -0.07126(16) 0.0305 1.0000 Uani . . . . . .
C134 C 0.3568(3) 0.1489(3) -0.13087(17) 0.0440 1.0000 Uani . . . . . .
C135 C 0.1675(3) 0.2363(3) -0.08413(19) 0.0440 1.0000 Uani . . . . . .
C136 C 0.3123(4) 0.3055(3) -0.0753(2) 0.0495 1.0000 Uani . . . . . .
C137 C 0.3631(3) 0.48252(19) 0.13903(15) 0.0496 1.0000 Uani D . . . . .
C138 C 0.2520(4) 0.5386(4) 0.0956(2) 0.0621 0.803(4) Uani D . P 2 1 .
C139 C 0.3611(4) 0.5378(4) 0.1950(3) 0.0732 0.803(4) Uani D . P 2 1 .
C140 C 0.4514(4) 0.5036(4) 0.0837(3) 0.0672 0.803(4) Uani D . P 2 1 .
C141 C 0.9763(3) 0.0458(3) 0.07935(17) 0.0333 1.0000 Uani . . . . . .
C142 C 0.9425(4) 0.1719(4) 0.0732(2) 0.0598 1.0000 Uani . . . . . .
C143 C 1.1067(3) -0.0265(4) 0.0993(2) 0.0588 1.0000 Uani . . . . . .
C144 C 0.9463(4) 0.0413(4) 0.00661(19) 0.0511 1.0000 Uani . . . . . .
C146 C 0.8392(3) -0.2177(3) 0.36710(15) 0.0328 1.0000 Uani . . . . . .
C147 C 0.7966(2) -0.2934(2) 0.41687(14) 0.0273 1.0000 Uani . . . . . .
C148 C 0.8539(2) -0.3512(2) 0.49230(13) 0.0277 1.0000 Uani . . . . . .
C149 C 0.7608(3) -0.3356(3) 0.54660(15) 0.0341 1.0000 Uani . . . . . .
C150 C 0.7546(3) -0.4370(3) 0.52718(15) 0.0416 1.0000 Uani . . . . . .
C151 C 0.6794(4) -0.3921(4) 0.4577(2) 0.0499 1.0000 Uani . . . . . .
C152 C 0.7141(3) -0.3145(3) 0.40021(17) 0.0356 1.0000 Uani . . . . . .
C153 C 0.8813(3) -0.4808(3) 0.51206(18) 0.0467 1.0000 Uani . . . . . .
C154 C 0.6553(3) -0.2185(3) 0.53298(18) 0.0500 1.0000 Uani . . . . . .
C155 C 0.8140(4) -0.3761(3) 0.62387(18) 0.0514 1.0000 Uani . . . . . .
C158 C 0.3990(3) -0.2177(3) 0.22885(16) 0.0274 1.0000 Uani . . . . . .
C159 C 0.3624(3) -0.2293(3) 0.30261(17) 0.0282 1.0000 Uani . . . . . .
C160 C 0.2597(2) -0.1307(2) 0.31673(15) 0.0331 1.0000 Uani . . . . . .
C161 C 0.1738(3) -0.1754(3) 0.35330(16) 0.0345 1.0000 Uani . . . . . .
C162 C 0.2562(3) -0.2252(3) 0.42299(17) 0.0468 1.0000 Uani . . . . . .
C163 C 0.3591(3) -0.3411(3) 0.42497(17) 0.0464 1.0000 Uani . . . . . .
C164 C 0.4119(2) -0.3299(3) 0.35485(15) 0.0374 1.0000 Uani . . . . . .
C165 C 0.2874(3) -0.1259(3) 0.39157(19) 0.0502 1.0000 Uani . . . . . .
C166 C 0.1536(3) -0.2591(3) 0.32596(18) 0.0475 1.0000 Uani . . . . . .
C167 C 0.0578(3) -0.0742(3) 0.35643(19) 0.0552 1.0000 Uani . . . . . .
C238 C 1.3706(6) -0.5365(7) 0.6152(4) 0.0639 0.434(5) Uani D . P 1 2 .
C239 C 1.3136(7) -0.5175(7) 0.7347(4) 0.0652 0.434(5) Uani D . P 1 2 .
C240 C 1.1886(6) -0.5325(6) 0.6511(4) 0.0659 0.434(5) Uani D . P 1 2 .
C338 C 0.4242(11) 0.5385(12) 0.1535(8) 0.0546 0.197(4) Uani D . P 2 2 .
C339 C 0.3345(12) 0.5093(12) 0.0623(5) 0.0595 0.197(4) Uani D . P 2 2 .
C340 C 0.2369(10) 0.5391(13) 0.1747(8) 0.0543 0.197(4) Uani D . P 2 2 .
H41 H 0.9119 0.3182 0.7972 0.0361 1.0000 Uiso R . . . . .
H61 H 0.6252 0.3692 0.7001 0.0367 1.0000 Uiso R . . . . .
H81 H 0.7282 0.3338 0.5414 0.0308 1.0000 Uiso R . . . . .
H82 H 0.6211 0.3569 0.5835 0.0295 1.0000 Uiso R . . . . .
H101 H 0.6167 0.1800 0.6749 0.0338 1.0000 Uiso R . . . . .
H121 H 0.7757 -0.1231 0.6294 0.0309 1.0000 Uiso R . . . . .
H161 H 1.0467 -0.3188 0.5929 0.0364 1.0000 Uiso R . . . . .
H181 H 1.3406 -0.3328 0.6511 0.0388 1.0000 Uiso R . . . . .
H201 H 1.3691 -0.1663 0.6107 0.0251 1.0000 Uiso R . . . . .
H202 H 1.2771 -0.0504 0.5601 0.0253 1.0000 Uiso R . . . . .
H221 H 1.3341 -0.2138 0.7416 0.0303 1.0000 Uiso R . . . . .
H241 H 1.1706 0.0538 0.8231 0.0286 1.0000 Uiso R . . . . .
H301 H 0.7853 0.4478 0.8573 0.1349 1.0000 Uiso R . . . . .
H302 H 0.8201 0.3130 0.8970 0.1349 1.0000 Uiso R . . . . .
H303 H 0.7106 0.4132 0.9149 0.1344 1.0000 Uiso R . . . . .
H311 H 0.5400 0.5535 0.8185 0.1027 1.0000 Uiso R . . . . .
H312 H 0.5467 0.5324 0.7412 0.1030 1.0000 Uiso R . . . . .
H313 H 0.6360 0.5704 0.7702 0.1036 1.0000 Uiso R . . . . .
H321 H 0.6846 0.2419 0.8744 0.1129 1.0000 Uiso R . . . . .
H322 H 0.5753 0.3236 0.8123 0.1131 1.0000 Uiso R . . . . .
H323 H 0.5738 0.3557 0.8857 0.1131 1.0000 Uiso R . . . . .
H341 H 0.6100 -0.0471 0.8296 0.0782 1.0000 Uiso R . . . . .
H342 H 0.7338 -0.0616 0.8053 0.0795 1.0000 Uiso R . . . . .
H343 H 0.6257 0.0644 0.7889 0.0789 1.0000 Uiso R . . . . .
H351 H 0.4699 0.1256 0.7000 0.0944 1.0000 Uiso R . . . . .
H352 H 0.4743 0.0428 0.6516 0.0948 1.0000 Uiso R . . . . .
H353 H 0.4512 0.0140 0.7357 0.0939 1.0000 Uiso R . . . . .
H361 H 0.6203 -0.1844 0.7714 0.0858 1.0000 Uiso R . . . . .
H362 H 0.6284 -0.1587 0.6867 0.0859 1.0000 Uiso R . . . . .
H363 H 0.7396 -0.2002 0.7405 0.0850 1.0000 Uiso R . . . . .
H381 H 1.1601 -0.4666 0.7599 0.1008 0.566(5) Uiso R . P 1 1 .
H382 H 1.1789 -0.5771 0.7416 0.1008 0.566(5) Uiso R . P 1 1 .
H383 H 1.0793 -0.4545 0.7001 0.1006 0.566(5) Uiso R . P 1 1 .
H391 H 1.2662 -0.5202 0.5677 0.1071 0.566(5) Uiso R . P 1 1 .
H392 H 1.1449 -0.5006 0.5956 0.1066 0.566(5) Uiso R . P 1 1 .
H393 H 1.2577 -0.6163 0.6308 0.1069 0.566(5) Uiso R . P 1 1 .
H401 H 1.3735 -0.6202 0.7288 0.1046 0.566(5) Uiso R . P 1 1 .
H402 H 1.4145 -0.5384 0.6732 0.1048 0.566(5) Uiso R . P 1 1 .
H403 H 1.3538 -0.5007 0.7406 0.1049 0.566(5) Uiso R . P 1 1 .
H421 H 1.3084 -0.3437 0.9246 0.0679 1.0000 Uiso R . . . . .
H422 H 1.2025 -0.2634 0.8681 0.0689 1.0000 Uiso R . . . . .
H423 H 1.3226 -0.3264 0.8420 0.0689 1.0000 Uiso R . . . . .
H431 H 1.4710 -0.2588 0.8476 0.0592 1.0000 Uiso R . . . . .
H432 H 1.4609 -0.2805 0.9308 0.0598 1.0000 Uiso R . . . . .
H433 H 1.4455 -0.1573 0.8808 0.0599 1.0000 Uiso R . . . . .
H441 H 1.1586 -0.0996 0.9213 0.0640 1.0000 Uiso R . . . . .
H442 H 1.2561 -0.0644 0.9316 0.0637 1.0000 Uiso R . . . . .
H443 H 1.2649 -0.1862 0.9758 0.0649 1.0000 Uiso R . . . . .
H461 H 1.2906 0.1774 0.5982 0.0393 1.0000 Uiso R . . . . .
H462 H 1.1686 0.2896 0.5739 0.0392 1.0000 Uiso R . . . . .
H481 H 1.3137 0.3393 0.5008 0.0387 1.0000 Uiso R . . . . .
H501 H 1.3499 0.3013 0.3142 0.0454 1.0000 Uiso R . . . . .
H511 H 1.3317 0.1231 0.3701 0.0531 1.0000 Uiso R . . . . .
H512 H 1.2080 0.2308 0.3362 0.0525 1.0000 Uiso R . . . . .
H521 H 1.2001 0.1275 0.4615 0.0438 1.0000 Uiso R . . . . .
H531 H 1.2557 0.4542 0.3731 0.0489 1.0000 Uiso R . . . . .
H532 H 1.1622 0.4102 0.3826 0.0488 1.0000 Uiso R . . . . .
H541 H 1.5458 0.0869 0.4243 0.1018 1.0000 Uiso R . . . . .
H542 H 1.4505 0.0730 0.4748 0.1013 1.0000 Uiso R . . . . .
H543 H 1.5419 0.1042 0.5005 0.1016 1.0000 Uiso R . . . . .
H551 H 1.4279 0.3980 0.3919 0.1031 1.0000 Uiso R . . . . .
H552 H 1.5288 0.2959 0.4518 0.1027 1.0000 Uiso R . . . . .
H553 H 1.5314 0.2928 0.3721 0.1031 1.0000 Uiso R . . . . .
H561 H 1.0014(16) 0.051(3) 0.5258(18) 0.045(2) 1.0000 Uiso D . . . . .
H581 H 0.8261 0.1154 0.4147 0.0458 1.0000 Uiso R . . . . .
H582 H 0.7208 0.2340 0.4222 0.0452 1.0000 Uiso R . . . . .
H601 H 0.8288 0.2171 0.2870 0.0384 1.0000 Uiso R . . . . .
H621 H 0.9533 0.4318 0.2336 0.0492 1.0000 Uiso R . . . . .
H631 H 1.0110 0.3737 0.3587 0.0478 1.0000 Uiso R . . . . .
H632 H 0.8866 0.4775 0.3457 0.0473 1.0000 Uiso R . . . . .
H641 H 0.9012 0.3141 0.4505 0.0409 1.0000 Uiso R . . . . .
H651 H 1.0432 0.1994 0.3165 0.0493 1.0000 Uiso R . . . . .
H652 H 0.9973 0.2343 0.2346 0.0482 1.0000 Uiso R . . . . .
H661 H 0.6351 0.4751 0.2677 0.0760 1.0000 Uiso R . . . . .
H662 H 0.6895 0.5615 0.2468 0.0754 1.0000 Uiso R . . . . .
H663 H 0.7125 0.4755 0.3262 0.0751 1.0000 Uiso R . . . . .
H671 H 0.7310 0.3879 0.1683 0.0690 1.0000 Uiso R . . . . .
H672 H 0.8607 0.3520 0.1600 0.0675 1.0000 Uiso R . . . . .
H673 H 0.7685 0.4846 0.1461 0.0674 1.0000 Uiso R . . . . .
H681 H 1.0023(16) 0.219(3) 0.595(2) 0.041(2) 1.0000 Uiso D . . . . .
H801 H 1.0288 -0.0183 0.7262 0.0690 1.0000 Uiso R . . . . .
H802 H 0.8990 0.0151 0.7048 0.0690 1.0000 Uiso R . . . . .
H901 H 0.7016 -0.0000 0.0946 0.0625 1.0000 Uiso R . . . . .
H902 H 0.5741 0.0278 0.0741 0.0636 1.0000 Uiso R . . . . .
H1041 H 0.4334 -0.0386 -0.0265 0.0267 1.0000 Uiso R . . . . .
H1061 H 0.2662 0.2212 0.0593 0.0299 1.0000 Uiso R . . . . .
H1081 H 0.3359 0.0484 0.2397 0.0274 1.0000 Uiso R . . . . .
H1082 H 0.2399 0.1655 0.1937 0.0250 1.0000 Uiso R . . . . .
H1101 H 0.2728 0.3339 0.1479 0.0321 1.0000 Uiso R . . . . .
H1121 H 0.5692 0.3160 0.2098 0.0311 1.0000 Uiso R . . . . .
H1161 H 0.8242 0.1346 0.1727 0.0309 1.0000 Uiso R . . . . .
H1181 H 0.9801 -0.1632 0.1187 0.0309 1.0000 Uiso R . . . . .
H1201 H 0.8769 -0.3225 0.2527 0.0326 1.0000 Uiso R . . . . .
H1202 H 0.9846 -0.3449 0.2100 0.0318 1.0000 Uiso R . . . . .
H1221 H 0.9830 -0.3633 0.0934 0.0348 1.0000 Uiso R . . . . .
H1241 H 0.6895 -0.3034 -0.0054 0.0298 1.0000 Uiso R . . . . .
H1301 H 1.0430 -0.3348 -0.0139 0.1199 1.0000 Uiso R . . . . .
H1302 H 1.0368 -0.3563 -0.0894 0.1197 1.0000 Uiso R . . . . .
H1303 H 0.9354 -0.2407 -0.0764 0.1199 1.0000 Uiso R . . . . .
H1311 H 1.0567 -0.5457 -0.0253 0.1467 1.0000 Uiso R . . . . .
H1312 H 0.9580 -0.5589 0.0223 0.1476 1.0000 Uiso R . . . . .
H1313 H 1.0508 -0.5260 0.0523 0.1472 1.0000 Uiso R . . . . .
H1321 H 0.8060 -0.4193 -0.0680 0.1322 1.0000 Uiso R . . . . .
H1322 H 0.8936 -0.4011 -0.1221 0.1318 1.0000 Uiso R . . . . .
H1323 H 0.7911 -0.2903 -0.1083 0.1317 1.0000 Uiso R . . . . .
H1341 H 0.3286 0.2080 -0.1769 0.0654 1.0000 Uiso R . . . . .
H1342 H 0.3472 0.0822 -0.1315 0.0650 1.0000 Uiso R . . . . .
H1343 H 0.4375 0.1249 -0.1214 0.0646 1.0000 Uiso R . . . . .
H1351 H 0.1376 0.2942 -0.1301 0.0656 1.0000 Uiso R . . . . .
H1352 H 0.1239 0.2688 -0.0473 0.0649 1.0000 Uiso R . . . . .
H1353 H 0.1547 0.1711 -0.0844 0.0660 1.0000 Uiso R . . . . .
H1361 H 0.3946 0.2810 -0.0690 0.0746 1.0000 Uiso R . . . . .
H1362 H 0.2742 0.3400 -0.0373 0.0746 1.0000 Uiso R . . . . .
H1363 H 0.2795 0.3641 -0.1226 0.0744 1.0000 Uiso R . . . . .
H1381 H 0.1960 0.5317 0.1288 0.0943 0.803(4) Uiso R . P 2 1 .
H1382 H 0.2268 0.6216 0.0722 0.0942 0.803(4) Uiso R . P 2 1 .
H1383 H 0.2538 0.5012 0.0604 0.0948 0.803(4) Uiso R . P 2 1 .
H1391 H 0.2989 0.5351 0.2233 0.1099 0.803(4) Uiso R . P 2 1 .
H1392 H 0.3409 0.6201 0.1712 0.1104 0.803(4) Uiso R . P 2 1 .
H1393 H 0.4336 0.4991 0.2228 0.1101 0.803(4) Uiso R . P 2 1 .
H1401 H 0.4232 0.5863 0.0609 0.1016 0.803(4) Uiso R . P 2 1 .
H1402 H 0.4566 0.4661 0.0469 0.1020 0.803(4) Uiso R . P 2 1 .
H1403 H 0.5272 0.4697 0.1071 0.1016 0.803(4) Uiso R . P 2 1 .
H1421 H 0.9646 0.1741 0.1200 0.0905 1.0000 Uiso R . . . . .
H1422 H 0.9851 0.1988 0.0362 0.0904 1.0000 Uiso R . . . . .
H1423 H 0.8593 0.2200 0.0581 0.0902 1.0000 Uiso R . . . . .
H1431 H 1.1224 -0.0171 0.1449 0.0892 1.0000 Uiso R . . . . .
H1432 H 1.1476 0.0044 0.0636 0.0880 1.0000 Uiso R . . . . .
H1433 H 1.1318 -0.1093 0.1022 0.0885 1.0000 Uiso R . . . . .
H1441 H 0.9866 0.0740 -0.0300 0.0762 1.0000 Uiso R . . . . .
H1442 H 0.9686 -0.0383 0.0066 0.0766 1.0000 Uiso R . . . . .
H1443 H 0.8628 0.0895 -0.0080 0.0767 1.0000 Uiso R . . . . .
H1461 H 0.9205 -0.2679 0.3595 0.0401 1.0000 Uiso R . . . . .
H1462 H 0.8375 -0.1570 0.3866 0.0384 1.0000 Uiso R . . . . .
H1481 H 0.9157 -0.3372 0.5005 0.0329 1.0000 Uiso R . . . . .
H1501 H 0.7381 -0.4904 0.5657 0.0495 1.0000 Uiso R . . . . .
H1511 H 0.5988 -0.3453 0.4656 0.0593 1.0000 Uiso R . . . . .
H1512 H 0.6867 -0.4584 0.4430 0.0611 1.0000 Uiso R . . . . .
H1521 H 0.6758 -0.2817 0.3533 0.0417 1.0000 Uiso R . . . . .
H1531 H 0.9349 -0.5324 0.5559 0.0551 1.0000 Uiso R . . . . .
H1532 H 0.9039 -0.5148 0.4722 0.0552 1.0000 Uiso R . . . . .
H1541 H 0.6000 -0.2263 0.5662 0.0751 1.0000 Uiso R . . . . .
H1542 H 0.6179 -0.1896 0.4853 0.0743 1.0000 Uiso R . . . . .
H1543 H 0.6745 -0.1605 0.5400 0.0745 1.0000 Uiso R . . . . .
H1551 H 0.8840 -0.4520 0.6344 0.0764 1.0000 Uiso R . . . . .
H1552 H 0.8344 -0.3197 0.6328 0.0767 1.0000 Uiso R . . . . .
H1553 H 0.7578 -0.3840 0.6561 0.0764 1.0000 Uiso R . . . . .
H1561 H 0.6011(18) -0.040(3) 0.2887(17) 0.046(2) 1.0000 Uiso D . . . . .
H1581 H 0.3333 -0.1920 0.1944 0.0323 1.0000 Uiso R . . . . .
H1582 H 0.4633 -0.2936 0.2270 0.0330 1.0000 Uiso R . . . . .
H1601 H 0.2299 -0.0564 0.2755 0.0386 1.0000 Uiso R . . . . .
H1621 H 0.2202 -0.2281 0.4685 0.0551 1.0000 Uiso R . . . . .
H1631 H 0.3354 -0.4014 0.4341 0.0563 1.0000 Uiso R . . . . .
H1632 H 0.4141 -0.3611 0.4642 0.0559 1.0000 Uiso R . . . . .
H1641 H 0.4787 -0.3953 0.3473 0.0453 1.0000 Uiso R . . . . .
H1651 H 0.3681 -0.1488 0.4018 0.0607 1.0000 Uiso R . . . . .
H1652 H 0.2353 -0.0549 0.4028 0.0602 1.0000 Uiso R . . . . .
H1661 H 0.1202 -0.2980 0.3649 0.0718 1.0000 Uiso R . . . . .
H1662 H 0.1007 -0.2151 0.2821 0.0718 1.0000 Uiso R . . . . .
H1663 H 0.2260 -0.3196 0.3166 0.0720 1.0000 Uiso R . . . . .
H1671 H 0.0197 -0.0296 0.3082 0.0827 1.0000 Uiso R . . . . .
H1672 H 0.0681 -0.0225 0.3783 0.0823 1.0000 Uiso R . . . . .
H1673 H 0.0113 -0.1069 0.3844 0.0825 1.0000 Uiso R . . . . .
H1681 H 0.6056(17) -0.206(3) 0.199(2) 0.044(2) 1.0000 Uiso D . . . . .
H2381 H 1.4204 -0.5048 0.6200 0.0917 0.434(5) Uiso R . P 1 2 .
H2382 H 1.4092 -0.6188 0.6359 0.0918 0.434(5) Uiso R . P 1 2 .
H2383 H 1.3462 -0.5172 0.5661 0.0916 0.434(5) Uiso R . P 1 2 .
H2391 H 1.3424 -0.6007 0.7561 0.0988 0.434(5) Uiso R . P 1 2 .
H2392 H 1.3780 -0.5003 0.7305 0.0989 0.434(5) Uiso R . P 1 2 .
H2393 H 1.2612 -0.4753 0.7645 0.0989 0.434(5) Uiso R . P 1 2 .
H2401 H 1.1165 -0.5014 0.6712 0.0961 0.434(5) Uiso R . P 1 2 .
H2402 H 1.2292 -0.6155 0.6746 0.0959 0.434(5) Uiso R . P 1 2 .
H2403 H 1.1724 -0.5173 0.6001 0.0960 0.434(5) Uiso R . P 1 2 .
H3381 H 0.4299 0.5280 0.2067 0.0827 0.197(4) Uiso R . P 2 2 .
H3382 H 0.5026 0.5010 0.1363 0.0830 0.197(4) Uiso R . P 2 2 .
H3383 H 0.3793 0.6244 0.1254 0.0829 0.197(4) Uiso R . P 2 2 .
H3391 H 0.2995 0.5925 0.0396 0.0870 0.197(4) Uiso R . P 2 2 .
H3392 H 0.2803 0.4819 0.0572 0.0869 0.197(4) Uiso R . P 2 2 .
H3393 H 0.4025 0.4709 0.0396 0.0869 0.197(4) Uiso R . P 2 2 .
H3401 H 0.2549 0.5221 0.2269 0.0838 0.198(4) Uiso R . P 2 2 .
H3402 H 0.1897 0.5028 0.1662 0.0838 0.198(4) Uiso R . P 2 2 .
H3403 H 0.1968 0.6251 0.1512 0.0839 0.198(4) Uiso R . P 2 2 .

_refine_ls_extinction_coef       170(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.14871(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S2 . C1 . 1.788(3) yes
S2 . C3 . 1.764(3) yes
S14 . C13 . 1.786(3) yes
S14 . C15 . 1.770(3) yes
S102 . C101 . 1.781(3) yes
S102 . C103 . 1.781(3) yes
S114 . C113 . 1.783(3) yes
S114 . C115 . 1.786(3) yes
Cl81 . C80 . 1.739(4) yes
Cl82 . C80 . 1.753(4) yes
Cl91 . C90 . 1.757(4) yes
Cl92 . C90 . 1.745(4) yes
O45 . C25 . 1.381(3) yes
O45 . C46 . 1.448(4) yes
O56 . C26 . 1.358(4) yes
O56 . H561 . 0.813(17) no
O57 . C27 . 1.383(4) yes
O57 . C58 . 1.440(3) yes
O68 . C28 . 1.353(3) yes
O68 . H681 . 0.836(17) no
O145 . C126 . 1.381(4) yes
O145 . C146 . 1.442(3) yes
O156 . C127 . 1.350(3) yes
O156 . H1561 . 0.814(17) no
O157 . C128 . 1.380(3) yes
O157 . C158 . 1.458(3) yes
O168 . C125 . 1.349(3) yes
O168 . H1681 . 0.819(17) no
C1 . C24 . 1.386(4) yes
C1 . C25 . 1.399(4) yes
C3 . C4 . 1.398(4) yes
C3 . C28 . 1.396(4) yes
C4 . C5 . 1.379(5) yes
C4 . H41 . 0.930 no
C5 . C6 . 1.396(5) yes
C5 . C29 . 1.523(5) yes
C6 . C7 . 1.383(4) yes
C6 . H61 . 0.921 no
C7 . C8 . 1.532(4) yes
C7 . C28 . 1.395(4) yes
C8 . C9 . 1.523(4) yes
C8 . H81 . 0.947 no
C8 . H82 . 0.937 no
C9 . C10 . 1.396(4) yes
C9 . C27 . 1.394(4) yes
C10 . C11 . 1.395(4) yes
C10 . H101 . 0.948 no
C11 . C12 . 1.389(4) yes
C11 . C33 . 1.533(5) yes
C12 . C13 . 1.391(4) yes
C12 . H121 . 0.928 no
C13 . C27 . 1.392(4) yes
C15 . C16 . 1.380(4) yes
C15 . C26 . 1.402(4) yes
C16 . C17 . 1.385(5) yes
C16 . H161 . 0.933 no
C17 . C18 . 1.392(5) yes
C17 . C37 . 1.516(4) yes
C18 . C19 . 1.386(4) yes
C18 . H181 . 0.954 no
C19 . C20 . 1.530(4) yes
C19 . C26 . 1.403(4) yes
C20 . C21 . 1.541(4) yes
C20 . H201 . 0.943 no
C20 . H202 . 0.940 no
C21 . C22 . 1.391(4) yes
C21 . C25 . 1.391(4) yes
C22 . C23 . 1.391(4) yes
C22 . H221 . 0.953 no
C23 . C24 . 1.395(4) yes
C23 . C41 . 1.528(4) yes
C24 . H241 . 0.931 no
C29 . C30 . 1.520(6) yes
C29 . C31 . 1.528(6) yes
C29 . C32 . 1.552(6) yes
C30 . H301 . 0.968 no
C30 . H302 . 0.982 no
C30 . H303 . 0.950 no
C31 . H311 . 0.976 no
C31 . H312 . 0.999 no
C31 . H313 . 1.009 no
C32 . H321 . 1.004 no
C32 . H322 . 1.005 no
C32 . H323 . 0.978 no
C33 . C34 . 1.540(5) yes
C33 . C35 . 1.521(5) yes
C33 . C36 . 1.534(5) yes
C34 . H341 . 0.984 no
C34 . H342 . 0.990 no
C34 . H343 . 0.978 no
C35 . H351 . 0.983 no
C35 . H352 . 1.000 no
C35 . H353 . 0.986 no
C36 . H361 . 0.984 no
C36 . H362 . 0.987 no
C36 . H363 . 0.967 no
C37 . C38 . 1.718(7) yes
C37 . C39 . 1.530(6) yes
C37 . C40 . 1.412(7) yes
C37 . C238 . 1.753(7) yes
C37 . C239 . 1.518(7) yes
C37 . C240 . 1.357(7) yes
C38 . H381 . 0.951 no
C38 . H382 . 0.952 no
C38 . H383 . 0.947 no
C39 . H391 . 0.967 no
C39 . H392 . 0.979 no
C39 . H393 . 0.958 no
C40 . H401 . 0.970 no
C40 . H402 . 0.971 no
C40 . H403 . 0.984 no
C41 . C42 . 1.532(5) yes
C41 . C43 . 1.540(5) yes
C41 . C44 . 1.525(4) yes
C42 . H421 . 0.975 no
C42 . H422 . 0.960 no
C42 . H423 . 0.967 no
C43 . H431 . 0.977 no
C43 . H432 . 0.967 no
C43 . H433 . 0.978 no
C44 . H441 . 0.975 no
C44 . H442 . 0.989 no
C44 . H443 . 0.961 no
C46 . C47 . 1.481(4) yes
C46 . H461 . 0.979 no
C46 . H462 . 0.986 no
C47 . C48 . 1.508(4) yes
C47 . C52 . 1.327(4) yes
C48 . C49 . 1.567(4) yes
C48 . C53 . 1.537(4) yes
C48 . H481 . 0.996 no
C49 . C50 . 1.544(4) yes
C49 . C54 . 1.508(5) yes
C49 . C55 . 1.540(5) yes
C50 . C51 . 1.530(4) yes
C50 . C53 . 1.557(5) yes
C50 . H501 . 0.991 no
C51 . C52 . 1.508(4) yes
C51 . H511 . 0.978 no
C51 . H512 . 0.991 no
C52 . H521 . 0.933 no
C53 . H531 . 0.974 no
C53 . H532 . 0.977 no
C54 . H541 . 0.969 no
C54 . H542 . 0.991 no
C54 . H543 . 0.975 no
C55 . H551 . 0.981 no
C55 . H552 . 0.985 no
C55 . H553 . 0.957 no
C58 . C59 . 1.491(4) yes
C58 . H581 . 0.999 no
C58 . H582 . 0.970 no
C59 . C60 . 1.522(4) yes
C59 . C64 . 1.318(4) yes
C60 . C61 . 1.552(4) yes
C60 . C65 . 1.541(4) yes
C60 . H601 . 0.997 no
C61 . C62 . 1.548(4) yes
C61 . C66 . 1.528(5) yes
C61 . C67 . 1.535(4) yes
C62 . C63 . 1.520(4) yes
C62 . C65 . 1.570(4) yes
C62 . H621 . 1.015 no
C63 . C64 . 1.494(5) yes
C63 . H631 . 0.947 no
C63 . H632 . 0.975 no
C64 . H641 . 0.955 no
C65 . H651 . 0.987 no
C65 . H652 . 0.971 no
C66 . H661 . 0.981 no
C66 . H662 . 0.966 no
C66 . H663 . 0.967 no
C67 . H671 . 0.942 no
C67 . H672 . 0.981 no
C67 . H673 . 0.950 no
C80 . H801 . 0.963 no
C80 . H802 . 0.964 no
C90 . H901 . 0.963 no
C90 . H902 . 0.968 no
C101 . C124 . 1.387(4) yes
C101 . C125 . 1.394(4) yes
C103 . C104 . 1.393(4) yes
C103 . C128 . 1.403(4) yes
C104 . C105 . 1.382(4) yes
C104 . H1041 . 0.942 no
C105 . C106 . 1.403(4) yes
C105 . C133 . 1.541(4) yes
C106 . C107 . 1.382(4) yes
C106 . H1061 . 0.922 no
C107 . C108 . 1.532(4) yes
C107 . C128 . 1.395(4) yes
C108 . C109 . 1.521(4) yes
C108 . H1081 . 0.961 no
C108 . H1082 . 0.926 no
C109 . C110 . 1.387(4) yes
C109 . C127 . 1.391(4) yes
C110 . C111 . 1.402(4) yes
C110 . H1101 . 0.935 no
C111 . C112 . 1.390(4) yes
C111 . C137 . 1.542(4) yes
C112 . C113 . 1.389(4) yes
C112 . H1121 . 0.932 no
C113 . C127 . 1.402(4) yes
C115 . C116 . 1.387(4) yes
C115 . C126 . 1.393(4) yes
C116 . C117 . 1.390(4) yes
C116 . H1161 . 0.936 no
C117 . C118 . 1.396(4) yes
C117 . C141 . 1.532(4) yes
C118 . C119 . 1.381(4) yes
C118 . H1181 . 0.950 no
C119 . C120 . 1.533(4) yes
C119 . C126 . 1.398(4) yes
C120 . C121 . 1.512(4) yes
C120 . H1201 . 0.971 no
C120 . H1202 . 0.932 no
C121 . C122 . 1.383(4) yes
C121 . C125 . 1.406(4) yes
C122 . C123 . 1.393(4) yes
C122 . H1221 . 0.951 no
C123 . C124 . 1.398(4) yes
C123 . C129 . 1.534(4) yes
C124 . H1241 . 0.950 no
C129 . C130 . 1.532(6) yes
C129 . C131 . 1.536(6) yes
C129 . C132 . 1.503(6) yes
C130 . H1301 . 1.006 no
C130 . H1302 . 0.972 no
C130 . H1303 . 0.988 no
C131 . H1311 . 0.975 no
C131 . H1312 . 1.009 no
C131 . H1313 . 0.988 no
C132 . H1321 . 0.977 no
C132 . H1322 . 0.952 no
C132 . H1323 . 0.981 no
C133 . C134 . 1.529(4) yes
C133 . C135 . 1.529(5) yes
C133 . C136 . 1.543(5) yes
C134 . H1341 . 0.966 no
C134 . H1342 . 0.972 no
C134 . H1343 . 0.968 no
C135 . H1351 . 0.961 no
C135 . H1352 . 0.976 no
C135 . H1353 . 0.973 no
C136 . H1361 . 0.979 no
C136 . H1362 . 0.987 no
C136 . H1363 . 0.988 no
C137 . C138 . 1.475(5) yes
C137 . C139 . 1.492(5) yes
C137 . C140 . 1.615(5) yes
C137 . C338 . 1.419(9) yes
C137 . C339 . 1.469(9) yes
C137 . C340 . 1.690(9) yes
C138 . H1381 . 0.976 no
C138 . H1382 . 0.978 no
C138 . H1383 . 0.963 no
C139 . H1391 . 0.975 no
C139 . H1392 . 0.983 no
C139 . H1393 . 0.955 no
C140 . H1401 . 0.967 no
C140 . H1402 . 0.980 no
C140 . H1403 . 0.961 no
C141 . C142 . 1.522(5) yes
C141 . C143 . 1.537(5) yes
C141 . C144 . 1.526(5) yes
C142 . H1421 . 0.991 no
C142 . H1422 . 0.983 no
C142 . H1423 . 0.988 no
C143 . H1431 . 0.984 no
C143 . H1432 . 0.976 no
C143 . H1433 . 0.997 no
C144 . H1441 . 0.992 no
C144 . H1442 . 0.979 no
C144 . H1443 . 0.990 no
C146 . C147 . 1.486(4) yes
C146 . H1461 . 1.001 no
C146 . H1462 . 0.994 no
C147 . C148 . 1.507(3) yes
C147 . C152 . 1.322(4) yes
C148 . C149 . 1.562(4) yes
C148 . C153 . 1.549(4) yes
C148 . H1481 . 0.948 no
C149 . C150 . 1.565(4) yes
C149 . C154 . 1.510(4) yes
C149 . C155 . 1.538(4) yes
C150 . C151 . 1.521(5) yes
C150 . C153 . 1.538(5) yes
C150 . H1501 . 0.974 no
C151 . C152 . 1.512(5) yes
C151 . H1511 . 0.987 no
C151 . H1512 . 0.983 no
C152 . H1521 . 0.951 no
C153 . H1531 . 0.993 no
C153 . H1532 . 0.985 no
C154 . H1541 . 0.974 no
C154 . H1542 . 0.964 no
C154 . H1543 . 0.975 no
C155 . H1551 . 0.987 no
C155 . H1552 . 0.978 no
C155 . H1553 . 0.971 no
C158 . C159 . 1.489(4) yes
C158 . H1581 . 0.987 no
C158 . H1582 . 0.996 no
C159 . C160 . 1.485(4) yes
C159 . C164 . 1.331(4) yes
C160 . C161 . 1.568(4) yes
C160 . C165 . 1.558(4) yes
C160 . H1601 . 1.007 no
C161 . C162 . 1.564(5) yes
C161 . C166 . 1.514(4) yes
C161 . C167 . 1.525(5) yes
C162 . C163 . 1.521(5) yes
C162 . C165 . 1.536(5) yes
C162 . H1621 . 0.988 no
C163 . C164 . 1.508(4) yes
C163 . H1631 . 0.969 no
C163 . H1632 . 0.973 no
C164 . H1641 . 0.962 no
C165 . H1651 . 0.975 no
C165 . H1652 . 0.972 no
C166 . H1661 . 0.999 no
C166 . H1662 . 0.981 no
C166 . H1663 . 0.982 no
C167 . H1671 . 0.975 no
C167 . H1672 . 0.981 no
C167 . H1673 . 0.972 no
C238 . H2381 . 0.956 no
C238 . H2382 . 0.949 no
C238 . H2383 . 0.953 no
C239 . H2391 . 0.968 no
C239 . H2392 . 0.971 no
C239 . H2393 . 0.968 no
C240 . H2401 . 0.961 no
C240 . H2402 . 0.966 no
C240 . H2403 . 0.976 no
C338 . H3381 . 1.014 no
C338 . H3382 . 1.009 no
C338 . H3383 . 1.017 no
C339 . H3391 . 0.965 no
C339 . H3392 . 0.963 no
C339 . H3393 . 0.967 no
C340 . H3401 . 0.998 no
C340 . H3402 . 0.998 no
C340 . H3403 . 0.997 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . S2 . C3 . 104.48(13) yes
C13 . S14 . C15 . 104.78(13) yes
C101 . S102 . C103 . 104.73(13) yes
C113 . S114 . C115 . 102.78(13) yes
C25 . O45 . C46 . 116.3(2) yes
C26 . O56 . H561 . 115(3) no
C27 . O57 . C58 . 117.1(2) yes
C28 . O68 . H681 . 114(3) no
C126 . O145 . C146 . 113.5(2) yes
C127 . O156 . H1561 . 112(3) no
C128 . O157 . C158 . 117.3(2) yes
C125 . O168 . H1681 . 114(3) no
S2 . C1 . C24 . 119.0(2) yes
S2 . C1 . C25 . 120.7(2) yes
C24 . C1 . C25 . 120.3(3) yes
S2 . C3 . C4 . 118.3(2) yes
S2 . C3 . C28 . 122.0(2) yes
C4 . C3 . C28 . 119.3(3) yes
C3 . C4 . C5 . 122.4(3) yes
C3 . C4 . H41 . 116.8 no
C5 . C4 . H41 . 120.7 no
C4 . C5 . C6 . 116.9(3) yes
C4 . C5 . C29 . 123.5(3) yes
C6 . C5 . C29 . 119.6(3) yes
C5 . C6 . C7 . 122.6(3) yes
C5 . C6 . H61 . 119.7 no
C7 . C6 . H61 . 117.7 no
C6 . C7 . C8 . 120.6(3) yes
C6 . C7 . C28 . 119.4(3) yes
C8 . C7 . C28 . 120.0(3) yes
C7 . C8 . C9 . 110.8(2) yes
C7 . C8 . H81 . 108.6 no
C9 . C8 . H81 . 109.9 no
C7 . C8 . H82 . 107.5 no
C9 . C8 . H82 . 109.7 no
H81 . C8 . H82 . 110.4 no
C8 . C9 . C10 . 119.3(3) yes
C8 . C9 . C27 . 122.7(3) yes
C10 . C9 . C27 . 117.9(3) yes
C9 . C10 . C11 . 123.4(3) yes
C9 . C10 . H101 . 119.3 no
C11 . C10 . H101 . 117.3 no
C10 . C11 . C12 . 116.7(3) yes
C10 . C11 . C33 . 120.3(3) yes
C12 . C11 . C33 . 122.9(3) yes
C11 . C12 . C13 . 121.6(3) yes
C11 . C12 . H121 . 121.2 no
C13 . C12 . H121 . 117.2 no
S14 . C13 . C12 . 119.1(2) yes
S14 . C13 . C27 . 120.8(2) yes
C12 . C13 . C27 . 120.1(3) yes
S14 . C15 . C16 . 117.8(2) yes
S14 . C15 . C26 . 122.6(2) yes
C16 . C15 . C26 . 119.4(3) yes
C15 . C16 . C17 . 123.4(3) yes
C15 . C16 . H161 . 118.9 no
C17 . C16 . H161 . 117.6 no
C16 . C17 . C18 . 115.9(3) yes
C16 . C17 . C37 . 121.9(3) yes
C18 . C17 . C37 . 122.2(3) yes
C17 . C18 . C19 . 123.3(3) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 116.9 no
C18 . C19 . C20 . 121.4(3) yes
C18 . C19 . C26 . 119.0(3) yes
C20 . C19 . C26 . 119.6(3) yes
C19 . C20 . C21 . 109.9(2) yes
C19 . C20 . H201 . 107.3 no
C21 . C20 . H201 . 110.1 no
C19 . C20 . H202 . 109.3 no
C21 . C20 . H202 . 110.1 no
H201 . C20 . H202 . 110.2 no
C20 . C21 . C22 . 118.9(3) yes
C20 . C21 . C25 . 122.8(3) yes
C22 . C21 . C25 . 118.3(3) yes
C21 . C22 . C23 . 123.7(3) yes
C21 . C22 . H221 . 117.1 no
C23 . C22 . H221 . 119.2 no
C22 . C23 . C24 . 116.5(3) yes
C22 . C23 . C41 . 120.7(3) yes
C24 . C23 . C41 . 122.8(3) yes
C23 . C24 . C1 . 121.6(3) yes
C23 . C24 . H241 . 119.9 no
C1 . C24 . H241 . 118.6 no
C1 . C25 . C21 . 119.5(3) yes
C1 . C25 . O45 . 121.5(2) yes
C21 . C25 . O45 . 118.9(2) yes
C19 . C26 . C15 . 119.0(3) yes
C19 . C26 . O56 . 116.2(3) yes
C15 . C26 . O56 . 124.7(3) yes
C9 . C27 . C13 . 120.1(3) yes
C9 . C27 . O57 . 119.2(3) yes
C13 . C27 . O57 . 120.4(3) yes
C3 . C28 . C7 . 119.4(3) yes
C3 . C28 . O68 . 124.4(3) yes
C7 . C28 . O68 . 116.2(3) yes
C5 . C29 . C30 . 112.1(3) yes
C5 . C29 . C31 . 109.4(3) yes
C30 . C29 . C31 . 110.2(4) yes
C5 . C29 . C32 . 108.9(3) yes
C30 . C29 . C32 . 107.6(4) yes
C31 . C29 . C32 . 108.6(4) yes
C29 . C30 . H301 . 106.5 no
C29 . C30 . H302 . 110.9 no
H301 . C30 . H302 . 111.1 no
C29 . C30 . H303 . 109.7 no
H301 . C30 . H303 . 109.9 no
H302 . C30 . H303 . 108.8 no
C29 . C31 . H311 . 110.9 no
C29 . C31 . H312 . 111.9 no
H311 . C31 . H312 . 109.8 no
C29 . C31 . H313 . 104.4 no
H311 . C31 . H313 . 107.6 no
H312 . C31 . H313 . 112.1 no
C29 . C32 . H321 . 107.6 no
C29 . C32 . H322 . 110.3 no
H321 . C32 . H322 . 110.2 no
C29 . C32 . H323 . 109.0 no
H321 . C32 . H323 . 110.4 no
H322 . C32 . H323 . 109.3 no
C11 . C33 . C34 . 110.0(3) yes
C11 . C33 . C35 . 109.1(3) yes
C34 . C33 . C35 . 108.9(3) yes
C11 . C33 . C36 . 112.2(3) yes
C34 . C33 . C36 . 106.8(3) yes
C35 . C33 . C36 . 109.7(3) yes
C33 . C34 . H341 . 110.2 no
C33 . C34 . H342 . 110.0 no
H341 . C34 . H342 . 109.6 no
C33 . C34 . H343 . 110.7 no
H341 . C34 . H343 . 108.3 no
H342 . C34 . H343 . 108.0 no
C33 . C35 . H351 . 107.6 no
C33 . C35 . H352 . 108.5 no
H351 . C35 . H352 . 112.7 no
C33 . C35 . H353 . 109.6 no
H351 . C35 . H353 . 108.2 no
H352 . C35 . H353 . 110.3 no
C33 . C36 . H361 . 110.2 no
C33 . C36 . H362 . 106.1 no
H361 . C36 . H362 . 108.8 no
C33 . C36 . H363 . 109.6 no
H361 . C36 . H363 . 109.7 no
H362 . C36 . H363 . 112.4 no
C17 . C37 . C38 . 104.4(3) yes
C17 . C37 . C39 . 109.7(3) yes
C38 . C37 . C39 . 97.99(10) yes
C17 . C37 . C40 . 118.0(3) yes
C38 . C37 . C40 . 102.79(10) yes
C39 . C37 . C40 . 120.23(10) yes
C17 . C37 . C238 . 103.1(3) yes
C17 . C37 . C239 . 110.2(4) yes
C238 . C37 . C239 . 97.96(10) yes
C17 . C37 . C240 . 118.2(4) yes
C238 . C37 . C240 . 102.80(10) yes
C239 . C37 . C240 . 120.28(10) yes
C37 . C38 . H381 . 108.8 no
C37 . C38 . H382 . 107.4 no
H381 . C38 . H382 . 108.8 no
C37 . C38 . H383 . 111.0 no
H381 . C38 . H383 . 109.3 no
H382 . C38 . H383 . 111.4 no
C37 . C39 . H391 . 108.1 no
C37 . C39 . H392 . 112.7 no
H391 . C39 . H392 . 109.5 no
C37 . C39 . H393 . 110.1 no
H391 . C39 . H393 . 107.8 no
H392 . C39 . H393 . 108.6 no
C37 . C40 . H401 . 110.4 no
C37 . C40 . H402 . 106.7 no
H401 . C40 . H402 . 109.0 no
C37 . C40 . H403 . 110.6 no
H401 . C40 . H403 . 110.2 no
H402 . C40 . H403 . 109.8 no
C23 . C41 . C42 . 110.4(3) yes
C23 . C41 . C43 . 107.7(3) yes
C42 . C41 . C43 . 109.4(3) yes
C23 . C41 . C44 . 112.4(3) yes
C42 . C41 . C44 . 108.7(3) yes
C43 . C41 . C44 . 108.3(3) yes
C41 . C42 . H421 . 111.2 no
C41 . C42 . H422 . 110.2 no
H421 . C42 . H422 . 107.1 no
C41 . C42 . H423 . 111.1 no
H421 . C42 . H423 . 109.3 no
H422 . C42 . H423 . 107.8 no
C41 . C43 . H431 . 109.0 no
C41 . C43 . H432 . 109.7 no
H431 . C43 . H432 . 109.0 no
C41 . C43 . H433 . 111.0 no
H431 . C43 . H433 . 108.0 no
H432 . C43 . H433 . 110.1 no
C41 . C44 . H441 . 109.7 no
C41 . C44 . H442 . 112.6 no
H441 . C44 . H442 . 109.3 no
C41 . C44 . H443 . 111.0 no
H441 . C44 . H443 . 106.0 no
H442 . C44 . H443 . 107.9 no
O45 . C46 . C47 . 111.2(2) yes
O45 . C46 . H461 . 107.9 no
C47 . C46 . H461 . 107.6 no
O45 . C46 . H462 . 110.2 no
C47 . C46 . H462 . 111.9 no
H461 . C46 . H462 . 108.0 no
C46 . C47 . C48 . 115.6(3) yes
C46 . C47 . C52 . 127.3(3) yes
C48 . C47 . C52 . 117.1(3) yes
C47 . C48 . C49 . 110.4(2) yes
C47 . C48 . C53 . 107.4(2) yes
C49 . C48 . C53 . 87.0(2) yes
C47 . C48 . H481 . 113.2 no
C49 . C48 . H481 . 117.2 no
C53 . C48 . H481 . 118.7 no
C48 . C49 . C50 . 84.9(2) yes
C48 . C49 . C54 . 118.9(3) yes
C50 . C49 . C54 . 119.0(3) yes
C48 . C49 . C55 . 111.3(3) yes
C50 . C49 . C55 . 111.3(3) yes
C54 . C49 . C55 . 109.6(3) yes
C49 . C50 . C51 . 112.4(3) yes
C49 . C50 . C53 . 87.2(2) yes
C51 . C50 . C53 . 108.1(3) yes
C49 . C50 . H501 . 116.2 no
C51 . C50 . H501 . 113.7 no
C53 . C50 . H501 . 116.4 no
C50 . C51 . C52 . 110.2(2) yes
C50 . C51 . H511 . 109.0 no
C52 . C51 . H511 . 106.5 no
C50 . C51 . H512 . 110.9 no
C52 . C51 . H512 . 110.7 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . C47 . 119.5(3) yes
C51 . C52 . H521 . 120.0 no
C47 . C52 . H521 . 120.5 no
C48 . C53 . C50 . 85.5(2) yes
C48 . C53 . H531 . 114.6 no
C50 . C53 . H531 . 115.0 no
C48 . C53 . H532 . 117.0 no
C50 . C53 . H532 . 115.4 no
H531 . C53 . H532 . 108.2 no
C49 . C54 . H541 . 109.8 no
C49 . C54 . H542 . 109.5 no
H541 . C54 . H542 . 109.8 no
C49 . C54 . H543 . 111.3 no
H541 . C54 . H543 . 108.1 no
H542 . C54 . H543 . 108.3 no
C49 . C55 . H551 . 109.7 no
C49 . C55 . H552 . 108.7 no
H551 . C55 . H552 . 109.7 no
C49 . C55 . H553 . 110.6 no
H551 . C55 . H553 . 109.9 no
H552 . C55 . H553 . 108.3 no
O57 . C58 . C59 . 108.9(2) yes
O57 . C58 . H581 . 108.8 no
C59 . C58 . H581 . 112.0 no
O57 . C58 . H582 . 106.7 no
C59 . C58 . H582 . 110.5 no
H581 . C58 . H582 . 109.7 no
C58 . C59 . C60 . 117.3(2) yes
C58 . C59 . C64 . 124.8(3) yes
C60 . C59 . C64 . 117.9(3) yes
C59 . C60 . C61 . 108.9(2) yes
C59 . C60 . C65 . 107.6(2) yes
C61 . C60 . C65 . 86.9(2) yes
C59 . C60 . H601 . 115.6 no
C61 . C60 . H601 . 115.6 no
C65 . C60 . H601 . 118.6 no
C60 . C61 . C62 . 86.0(2) yes
C60 . C61 . C66 . 118.1(3) yes
C62 . C61 . C66 . 117.1(3) yes
C60 . C61 . C67 . 111.9(2) yes
C62 . C61 . C67 . 112.3(3) yes
C66 . C61 . C67 . 109.8(3) yes
C61 . C62 . C63 . 111.4(3) yes
C61 . C62 . C65 . 86.0(2) yes
C63 . C62 . C65 . 108.7(3) yes
C61 . C62 . H621 . 115.2 no
C63 . C62 . H621 . 115.5 no
C65 . C62 . H621 . 116.6 no
C62 . C63 . C64 . 111.4(3) yes
C62 . C63 . H631 . 106.6 no
C64 . C63 . H631 . 109.8 no
C62 . C63 . H632 . 110.1 no
C64 . C63 . H632 . 110.1 no
H631 . C63 . H632 . 108.7 no
C63 . C64 . C59 . 118.8(3) yes
C63 . C64 . H641 . 120.2 no
C59 . C64 . H641 . 121.0 no
C60 . C65 . C62 . 85.6(2) yes
C60 . C65 . H651 . 116.9 no
C62 . C65 . H651 . 114.4 no
C60 . C65 . H652 . 114.9 no
C62 . C65 . H652 . 113.6 no
H651 . C65 . H652 . 109.7 no
C61 . C66 . H661 . 109.7 no
C61 . C66 . H662 . 108.5 no
H661 . C66 . H662 . 109.1 no
C61 . C66 . H663 . 110.2 no
H661 . C66 . H663 . 108.2 no
H662 . C66 . H663 . 111.2 no
C61 . C67 . H671 . 109.3 no
C61 . C67 . H672 . 109.0 no
H671 . C67 . H672 . 108.4 no
C61 . C67 . H673 . 110.2 no
H671 . C67 . H673 . 109.5 no
H672 . C67 . H673 . 110.4 no
Cl82 . C80 . Cl81 . 112.5(2) yes
Cl82 . C80 . H801 . 106.8 no
Cl81 . C80 . H801 . 109.0 no
Cl82 . C80 . H802 . 107.0 no
Cl81 . C80 . H802 . 109.4 no
H801 . C80 . H802 . 112.3 no
Cl91 . C90 . Cl92 . 112.1(2) yes
Cl91 . C90 . H901 . 107.6 no
Cl92 . C90 . H901 . 107.7 no
Cl91 . C90 . H902 . 111.4 no
Cl92 . C90 . H902 . 107.4 no
H901 . C90 . H902 . 110.7 no
S102 . C101 . C124 . 116.9(2) yes
S102 . C101 . C125 . 122.0(2) yes
C124 . C101 . C125 . 120.6(3) yes
S102 . C103 . C104 . 118.8(2) yes
S102 . C103 . C128 . 121.3(2) yes
C104 . C103 . C128 . 119.8(3) yes
C103 . C104 . C105 . 121.7(3) yes
C103 . C104 . H1041 . 117.4 no
C105 . C104 . H1041 . 120.8 no
C104 . C105 . C106 . 117.0(3) yes
C104 . C105 . C133 . 122.9(3) yes
C106 . C105 . C133 . 120.1(3) yes
C105 . C106 . C107 . 123.1(3) yes
C105 . C106 . H1061 . 117.7 no
C107 . C106 . H1061 . 119.2 no
C106 . C107 . C108 . 118.9(2) yes
C106 . C107 . C128 . 118.6(2) yes
C108 . C107 . C128 . 122.5(3) yes
C107 . C108 . C109 . 110.5(2) yes
C107 . C108 . H1081 . 107.2 no
C109 . C108 . H1081 . 109.0 no
C107 . C108 . H1082 . 110.5 no
C109 . C108 . H1082 . 110.4 no
H1081 . C108 . H1082 . 109.3 no
C108 . C109 . C110 . 120.5(3) yes
C108 . C109 . C127 . 120.3(3) yes
C110 . C109 . C127 . 119.2(3) yes
C109 . C110 . C111 . 122.5(3) yes
C109 . C110 . H1101 . 117.6 no
C111 . C110 . H1101 . 119.9 no
C110 . C111 . C112 . 117.3(3) yes
C110 . C111 . C137 . 122.1(3) yes
C112 . C111 . C137 . 120.6(3) yes
C111 . C112 . C113 . 121.3(3) yes
C111 . C112 . H1121 . 120.8 no
C113 . C112 . H1121 . 117.8 no
S114 . C113 . C112 . 118.6(2) yes
S114 . C113 . C127 . 121.0(2) yes
C112 . C113 . C127 . 120.3(3) yes
S114 . C115 . C116 . 120.9(2) yes
S114 . C115 . C126 . 119.5(2) yes
C116 . C115 . C126 . 119.6(3) yes
C115 . C116 . C117 . 121.8(3) yes
C115 . C116 . H1161 . 118.6 no
C117 . C116 . H1161 . 119.6 no
C116 . C117 . C118 . 116.9(3) yes
C116 . C117 . C141 . 123.5(3) yes
C118 . C117 . C141 . 119.7(3) yes
C117 . C118 . C119 . 123.2(3) yes
C117 . C118 . H1181 . 120.4 no
C119 . C118 . H1181 . 116.4 no
C118 . C119 . C120 . 120.3(3) yes
C118 . C119 . C126 . 118.2(3) yes
C120 . C119 . C126 . 121.5(3) yes
C119 . C120 . C121 . 111.3(2) yes
C119 . C120 . H1201 . 107.7 no
C121 . C120 . H1201 . 109.3 no
C119 . C120 . H1202 . 109.7 no
C121 . C120 . H1202 . 108.6 no
H1201 . C120 . H1202 . 110.1 no
C120 . C121 . C122 . 121.9(3) yes
C120 . C121 . C125 . 119.9(3) yes
C122 . C121 . C125 . 118.2(3) yes
C121 . C122 . C123 . 123.8(3) yes
C121 . C122 . H1221 . 117.7 no
C123 . C122 . H1221 . 118.5 no
C122 . C123 . C124 . 116.6(3) yes
C122 . C123 . C129 . 120.5(3) yes
C124 . C123 . C129 . 122.8(3) yes
C123 . C124 . C101 . 121.4(3) yes
C123 . C124 . H1241 . 120.8 no
C101 . C124 . H1241 . 117.8 no
C121 . C125 . C101 . 119.4(3) yes
C121 . C125 . O168 . 115.7(3) yes
C101 . C125 . O168 . 124.8(3) yes
C119 . C126 . C115 . 120.3(3) yes
C119 . C126 . O145 . 119.7(3) yes
C115 . C126 . O145 . 120.1(3) yes
C113 . C127 . C109 . 119.3(3) yes
C113 . C127 . O156 . 123.5(3) yes
C109 . C127 . O156 . 117.1(3) yes
C103 . C128 . C107 . 119.6(3) yes
C103 . C128 . O157 . 120.8(2) yes
C107 . C128 . O157 . 119.4(2) yes
C123 . C129 . C130 . 109.5(3) yes
C123 . C129 . C131 . 107.6(3) yes
C130 . C129 . C131 . 106.9(4) yes
C123 . C129 . C132 . 112.5(3) yes
C130 . C129 . C132 . 108.2(4) yes
C131 . C129 . C132 . 111.9(4) yes
C129 . C130 . H1301 . 110.0 no
C129 . C130 . H1302 . 108.7 no
H1301 . C130 . H1302 . 108.5 no
C129 . C130 . H1303 . 107.3 no
H1301 . C130 . H1303 . 112.4 no
H1302 . C130 . H1303 . 109.9 no
C129 . C131 . H1311 . 108.7 no
C129 . C131 . H1312 . 105.3 no
H1311 . C131 . H1312 . 108.2 no
C129 . C131 . H1313 . 111.1 no
H1311 . C131 . H1313 . 110.5 no
H1312 . C131 . H1313 . 112.9 no
C129 . C132 . H1321 . 106.8 no
C129 . C132 . H1322 . 109.0 no
H1321 . C132 . H1322 . 110.2 no
C129 . C132 . H1323 . 110.5 no
H1321 . C132 . H1323 . 111.3 no
H1322 . C132 . H1323 . 109.1 no
C105 . C133 . C134 . 112.0(3) yes
C105 . C133 . C135 . 108.3(3) yes
C134 . C133 . C135 . 108.2(3) yes
C105 . C133 . C136 . 110.5(3) yes
C134 . C133 . C136 . 107.9(3) yes
C135 . C133 . C136 . 109.9(3) yes
C133 . C134 . H1341 . 110.6 no
C133 . C134 . H1342 . 111.4 no
H1341 . C134 . H1342 . 109.6 no
C133 . C134 . H1343 . 106.9 no
H1341 . C134 . H1343 . 108.8 no
H1342 . C134 . H1343 . 109.6 no
C133 . C135 . H1351 . 109.2 no
C133 . C135 . H1352 . 111.7 no
H1351 . C135 . H1352 . 109.0 no
C133 . C135 . H1353 . 111.5 no
H1351 . C135 . H1353 . 107.7 no
H1352 . C135 . H1353 . 107.7 no
C133 . C136 . H1361 . 109.2 no
C133 . C136 . H1362 . 110.5 no
H1361 . C136 . H1362 . 109.0 no
C133 . C136 . H1363 . 109.1 no
H1361 . C136 . H1363 . 109.5 no
H1362 . C136 . H1363 . 109.6 no
C111 . C137 . C138 . 113.9(3) yes
C111 . C137 . C139 . 109.8(3) yes
C138 . C137 . C139 . 113.25(10) yes
C111 . C137 . C140 . 107.5(3) yes
C138 . C137 . C140 . 105.27(10) yes
C139 . C137 . C140 . 106.57(10) yes
C111 . C137 . C338 . 119.2(6) yes
C111 . C137 . C339 . 107.6(6) yes
C338 . C137 . C339 . 113.30(10) yes
C111 . C137 . C340 . 103.8(5) yes
C338 . C137 . C340 . 105.26(10) yes
C339 . C137 . C340 . 106.53(10) yes
C137 . C138 . H1381 . 106.6 no
C137 . C138 . H1382 . 111.4 no
H1381 . C138 . H1382 . 108.0 no
C137 . C138 . H1383 . 112.5 no
H1381 . C138 . H1383 . 108.6 no
H1382 . C138 . H1383 . 109.7 no
C137 . C139 . H1391 . 105.3 no
C137 . C139 . H1392 . 108.4 no
H1391 . C139 . H1392 . 108.3 no
C137 . C139 . H1393 . 111.6 no
H1391 . C139 . H1393 . 113.0 no
H1392 . C139 . H1393 . 110.0 no
C137 . C140 . H1401 . 109.7 no
C137 . C140 . H1402 . 108.7 no
H1401 . C140 . H1402 . 108.9 no
C137 . C140 . H1403 . 111.6 no
H1401 . C140 . H1403 . 110.2 no
H1402 . C140 . H1403 . 107.7 no
C117 . C141 . C142 . 112.0(3) yes
C117 . C141 . C143 . 108.7(3) yes
C142 . C141 . C143 . 107.9(3) yes
C117 . C141 . C144 . 110.4(3) yes
C142 . C141 . C144 . 108.2(3) yes
C143 . C141 . C144 . 109.5(3) yes
C141 . C142 . H1421 . 108.0 no
C141 . C142 . H1422 . 108.2 no
H1421 . C142 . H1422 . 109.8 no
C141 . C142 . H1423 . 108.7 no
H1421 . C142 . H1423 . 113.1 no
H1422 . C142 . H1423 . 108.8 no
C141 . C143 . H1431 . 106.6 no
C141 . C143 . H1432 . 110.5 no
H1431 . C143 . H1432 . 107.6 no
C141 . C143 . H1433 . 109.8 no
H1431 . C143 . H1433 . 113.1 no
H1432 . C143 . H1433 . 109.2 no
C141 . C144 . H1441 . 109.1 no
C141 . C144 . H1442 . 112.2 no
H1441 . C144 . H1442 . 108.6 no
C141 . C144 . H1443 . 110.8 no
H1441 . C144 . H1443 . 107.4 no
H1442 . C144 . H1443 . 108.5 no
O145 . C146 . C147 . 109.7(2) yes
O145 . C146 . H1461 . 109.5 no
C147 . C146 . H1461 . 108.4 no
O145 . C146 . H1462 . 108.7 no
C147 . C146 . H1462 . 111.9 no
H1461 . C146 . H1462 . 108.7 no
C146 . C147 . C148 . 116.6(2) yes
C146 . C147 . C152 . 125.5(3) yes
C148 . C147 . C152 . 118.0(3) yes
C147 . C148 . C149 . 109.8(2) yes
C147 . C148 . C153 . 106.9(2) yes
C149 . C148 . C153 . 87.6(2) yes
C147 . C148 . H1481 . 114.5 no
C149 . C148 . H1481 . 118.7 no
C153 . C148 . H1481 . 116.0 no
C148 . C149 . C150 . 83.9(2) yes
C148 . C149 . C154 . 118.8(2) yes
C150 . C149 . C154 . 120.1(3) yes
C148 . C149 . C155 . 111.5(3) yes
C150 . C149 . C155 . 111.2(2) yes
C154 . C149 . C155 . 109.2(3) yes
C149 . C150 . C151 . 111.5(3) yes
C149 . C150 . C153 . 87.9(2) yes
C151 . C150 . C153 . 109.8(3) yes
C149 . C150 . H1501 . 115.9 no
C151 . C150 . H1501 . 113.3 no
C153 . C150 . H1501 . 115.8 no
C150 . C151 . C152 . 109.9(3) yes
C150 . C151 . H1511 . 108.9 no
C152 . C151 . H1511 . 108.2 no
C150 . C151 . H1512 . 109.6 no
C152 . C151 . H1512 . 110.6 no
H1511 . C151 . H1512 . 109.7 no
C151 . C152 . C147 . 118.8(3) yes
C151 . C152 . H1521 . 119.4 no
C147 . C152 . H1521 . 121.8 no
C150 . C153 . C148 . 85.3(2) yes
C150 . C153 . H1531 . 112.5 no
C148 . C153 . H1531 . 114.6 no
C150 . C153 . H1532 . 116.2 no
C148 . C153 . H1532 . 114.6 no
H1531 . C153 . H1532 . 111.5 no
C149 . C154 . H1541 . 109.0 no
C149 . C154 . H1542 . 112.5 no
H1541 . C154 . H1542 . 107.1 no
C149 . C154 . H1543 . 111.1 no
H1541 . C154 . H1543 . 108.7 no
H1542 . C154 . H1543 . 108.2 no
C149 . C155 . H1551 . 111.4 no
C149 . C155 . H1552 . 111.5 no
H1551 . C155 . H1552 . 108.1 no
C149 . C155 . H1553 . 108.2 no
H1551 . C155 . H1553 . 108.9 no
H1552 . C155 . H1553 . 108.7 no
O157 . C158 . C159 . 110.1(2) yes
O157 . C158 . H1581 . 109.0 no
C159 . C158 . H1581 . 110.0 no
O157 . C158 . H1582 . 107.2 no
C159 . C158 . H1582 . 109.6 no
H1581 . C158 . H1582 . 110.9 no
C158 . C159 . C160 . 119.4(3) yes
C158 . C159 . C164 . 121.7(3) yes
C160 . C159 . C164 . 118.5(3) yes
C159 . C160 . C161 . 109.2(2) yes
C159 . C160 . C165 . 106.7(2) yes
C161 . C160 . C165 . 86.5(2) yes
C159 . C160 . H1601 . 113.7 no
C161 . C160 . H1601 . 119.3 no
C165 . C160 . H1601 . 118.1 no
C160 . C161 . C162 . 85.0(2) yes
C160 . C161 . C166 . 118.9(2) yes
C162 . C161 . C166 . 118.7(3) yes
C160 . C161 . C167 . 111.3(3) yes
C162 . C161 . C167 . 112.5(3) yes
C166 . C161 . C167 . 108.8(3) yes
C161 . C162 . C163 . 110.8(3) yes
C161 . C162 . C165 . 87.4(3) yes
C163 . C162 . C165 . 109.5(3) yes
C161 . C162 . H1621 . 116.4 no
C163 . C162 . H1621 . 112.5 no
C165 . C162 . H1621 . 117.8 no
C162 . C163 . C164 . 109.8(3) yes
C162 . C163 . H1631 . 109.9 no
C164 . C163 . H1631 . 110.2 no
C162 . C163 . H1632 . 107.5 no
C164 . C163 . H1632 . 110.5 no
H1631 . C163 . H1632 . 108.8 no
C163 . C164 . C159 . 119.0(3) yes
C163 . C164 . H1641 . 120.6 no
C159 . C164 . H1641 . 120.4 no
C162 . C165 . C160 . 86.3(2) yes
C162 . C165 . H1651 . 113.6 no
C160 . C165 . H1651 . 113.2 no
C162 . C165 . H1652 . 112.6 no
C160 . C165 . H1652 . 115.2 no
H1651 . C165 . H1652 . 113.2 no
C161 . C166 . H1661 . 106.5 no
C161 . C166 . H1662 . 109.0 no
H1661 . C166 . H1662 . 111.5 no
C161 . C166 . H1663 . 111.4 no
H1661 . C166 . H1663 . 108.1 no
H1662 . C166 . H1663 . 110.2 no
C161 . C167 . H1671 . 109.8 no
C161 . C167 . H1672 . 110.4 no
H1671 . C167 . H1672 . 108.9 no
C161 . C167 . H1673 . 107.8 no
H1671 . C167 . H1673 . 109.4 no
H1672 . C167 . H1673 . 110.5 no
C37 . C238 . H2381 . 109.2 no
C37 . C238 . H2382 . 107.8 no
H2381 . C238 . H2382 . 109.7 no
C37 . C238 . H2383 . 109.5 no
H2381 . C238 . H2383 . 110.7 no
H2382 . C238 . H2383 . 109.9 no
C37 . C239 . H2391 . 109.1 no
C37 . C239 . H2392 . 111.1 no
H2391 . C239 . H2392 . 108.8 no
C37 . C239 . H2393 . 109.0 no
H2391 . C239 . H2393 . 110.4 no
H2392 . C239 . H2393 . 108.4 no
C37 . C240 . H2401 . 109.3 no
C37 . C240 . H2402 . 110.5 no
H2401 . C240 . H2402 . 108.1 no
C37 . C240 . H2403 . 110.9 no
H2401 . C240 . H2403 . 108.0 no
H2402 . C240 . H2403 . 110.1 no
C137 . C338 . H3381 . 109.7 no
C137 . C338 . H3382 . 106.6 no
H3381 . C338 . H3382 . 111.3 no
C137 . C338 . H3383 . 106.9 no
H3381 . C338 . H3383 . 110.6 no
H3382 . C338 . H3383 . 111.6 no
C137 . C339 . H3391 . 110.0 no
C137 . C339 . H3392 . 108.1 no
H3391 . C339 . H3392 . 109.0 no
C137 . C339 . H3393 . 110.8 no
H3391 . C339 . H3393 . 109.7 no
H3392 . C339 . H3393 . 109.3 no
C137 . C340 . H3401 . 107.6 no
C137 . C340 . H3402 . 109.1 no
H3401 . C340 . H3402 . 111.4 no
C137 . C340 . H3403 . 108.2 no
H3401 . C340 . H3403 . 109.9 no
H3402 . C340 . H3403 . 110.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C54 . H542 . C52 . 120 0.99 2.54 3.158(6) yes
O56 . H561 . O57 . 172(4) 0.813 1.905 2.713(6) yes
O56 . H561 . C27 . 153(3) 0.813 2.595 3.341(6) yes
C66 . H663 . C64 . 121 0.97 2.51 3.115(6) yes
O68 . H681 . O45 . 162(4) 0.836 1.945 2.752(6) yes
O68 . H681 . C25 . 144(3) 0.836 2.525 3.241(6) yes
O156 . H1561 . O145 . 151(3) 0.814 2.033 2.771(6) yes
O168 . H1681 . O157 . 164(4) 0.819 1.946 2.742(6) yes
O168 . H1681 . C128 . 146(3) 0.819 2.518 3.227(6) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-4 -2 -3 x .
-3 -1 -3 x .
-2 -1 -3 x .
1 1 -2 x .
1 2 -2 x .
2 1 0 x .
2 1 1 x .
1 2 1 x .
-1 -2 2 x .
-1 -1 2 x .
1 0 2 x .
####################################################################### 
# 
# 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_DK69
_database_code_depnum_ccdc_archive 'CCDC 2012844'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   33.6924(10)
_cell_length_b                   13.3613(4)
_cell_length_c                   35.6078(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.3050(10)
_cell_angle_gamma                90
_cell_volume                     14609.0(8)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
x,-y,z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            12

# Given Formula = C48 Cl1.33 O4 S2 
# Dc =      1.03 Fooo =   4496.00 Mu =     19.54 M =    751.93
# Found Formula = C48.67 H65.33 Cl1.33 O4 S2 
# Dc =      1.13 FOOO =   5328.00 Mu =     19.63 M =    825.79

_chemical_formula_sum            'C48.67 H65.33 Cl1.33 O4 S2'
_chemical_formula_moiety         'C48.67 H65.33 Cl1.33 O4 S2'
_chemical_compound_source        ?
_chemical_formula_weight         825.79


_cell_measurement_reflns_used    101
_cell_measurement_theta_min      11
_cell_measurement_theta_max      51
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.234
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_max          0.454

_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             5328
_exptl_absorpt_coefficient_mu    1.963

# Sheldrick geometric approximatio 0.55 0.63 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.63
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            166334
_reflns_number_total             27607
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections without Friedels Law is 27607 
# Number of reflections with Friedels Law is 13862 
# Theoretical number of reflections is about 13871 


_diffrn_reflns_theta_min         2.723
_diffrn_reflns_theta_max         70.066
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        70.066
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_reflns_limit_h_min              -41
_reflns_limit_h_max              40
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              -43
_reflns_limit_l_max              43

_oxford_diffrn_Wilson_B_factor   2.65
_oxford_diffrn_Wilson_scale      385.97

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.66


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         27604
_refine_ls_number_restraints     174
_refine_ls_number_parameters     1575
_oxford_refine_ls_R_factor_ref   0.0471
_refine_ls_wR_factor_ref         0.1223
_refine_ls_goodness_of_fit_ref   0.9643
_refine_ls_shift/su_max          0.0004644
_refine_ls_shift/su_mean         0.0000743


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        27605
_refine_ls_R_factor_all          0.0471
_refine_ls_wR_factor_all         0.1223

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                25985
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_gt          0.1200

_refine_ls_abs_structure_Flack   0.000(13)
_refine_ls_abs_structure_details 'Flack (1983), 13745 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 12.7 20.7 11.6 4.44 0.916 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.08110(12) 1.2696(3) 0.17489(11) 0.0280 1.0000 Uani . . . . . .
S2 S 0.04277(3) 1.17542(7) 0.14822(3) 0.0307 1.0000 Uani . . . . . .
C3 C 0.05920(11) 1.0768(3) 0.18501(11) 0.0250 1.0000 Uani . . . . . .
C4 C 0.04568(12) 1.0746(3) 0.21668(12) 0.0308 1.0000 Uani . . . . . .
C5 C 0.05873(13) 0.9980(3) 0.24641(11) 0.0338 1.0000 Uani . . . . . .
C6 C 0.08649(12) 0.9270(3) 0.24377(11) 0.0296 1.0000 Uani . . . . . .
C7 C 0.10187(13) 0.9250(3) 0.21261(11) 0.0273 1.0000 Uani . . . . . .
C8 C 0.13460(11) 0.8501(2) 0.21247(11) 0.0268 1.0000 Uani . . . . . .
C9 C 0.17851(12) 0.8620(2) 0.24808(11) 0.0268 1.0000 Uani . . . . . .
C10 C 0.18961(12) 0.8143(3) 0.28529(11) 0.0281 1.0000 Uani . . . . . .
C11 C 0.23036(13) 0.8267(3) 0.31872(11) 0.0311 1.0000 Uani . . . . . .
C12 C 0.26010(12) 0.8913(3) 0.31301(11) 0.0287 1.0000 Uani . . . . . .
C13 C 0.24998(13) 0.9375(3) 0.27490(12) 0.0277 1.0000 Uani . . . . . .
S14 S 0.29083(3) 1.01211(7) 0.26873(3) 0.0301 1.0000 Uani . . . . . .
C15 C 0.27124(12) 1.1341(3) 0.27185(11) 0.0274 1.0000 Uani . . . . . .
C16 C 0.28153(12) 1.1754(3) 0.31163(11) 0.0288 1.0000 Uani . . . . . .
C17 C 0.26635(12) 1.2709(3) 0.31564(12) 0.0290 1.0000 Uani . . . . . .
C18 C 0.24076(12) 1.3213(3) 0.27819(12) 0.0310 1.0000 Uani . . . . . .
C19 C 0.23033(11) 1.2815(3) 0.23957(11) 0.0280 1.0000 Uani . . . . . .
C20 C 0.20023(11) 1.3403(3) 0.20183(11) 0.0307 1.0000 Uani . . . . . .
C21 C 0.15279(12) 1.3433(3) 0.19761(11) 0.0304 1.0000 Uani . . . . . .
C22 C 0.13864(12) 1.4233(3) 0.21315(11) 0.0314 1.0000 Uani . . . . . .
C23 C 0.09522(13) 1.4303(3) 0.21014(12) 0.0319 1.0000 Uani . . . . . .
C24 C 0.06752(13) 1.3512(3) 0.19115(11) 0.0318 1.0000 Uani . . . . . .
C25 C 0.08635(13) 1.0004(3) 0.18204(11) 0.0264 1.0000 Uani . . . . . .
C26 C 0.20902(11) 0.9284(3) 0.24194(11) 0.0246 1.0000 Uani . . . . . .
C27 C 0.24687(11) 1.1891(3) 0.23649(11) 0.0279 1.0000 Uani . . . . . .
C28 C 0.12442(12) 1.2665(3) 0.17804(11) 0.0278 1.0000 Uani . . . . . .
C29 C 0.04148(13) 0.9974(3) 0.28016(12) 0.0352 1.0000 Uani . . . . . .
C30 C 0.05077(16) 1.0973(4) 0.30387(14) 0.0576 1.0000 Uani . . . . . .
C31 C 0.06068(14) 0.9132(3) 0.31181(13) 0.0525 1.0000 Uani . . . . . .
C32 C -0.00639(17) 0.9812(6) 0.26155(15) 0.0796 1.0000 Uani . . . . . .
C33 C 0.24007(14) 0.7730(3) 0.35846(12) 0.0405 1.0000 Uani D . . . . .
C34 C 0.20336(16) 0.8006(3) 0.37374(13) 0.0558 1.0000 Uani D . . . . .
C35 C 0.28166(18) 0.8053(5) 0.39319(16) 0.0783 1.0000 Uani D . . . . .
C36 C 0.2396(2) 0.6615(4) 0.35231(17) 0.0916 1.0000 Uani D . . . . .
C37 C 0.27937(14) 1.3209(3) 0.35666(13) 0.0384 1.0000 Uani . . . . . .
C38 C 0.23802(15) 1.3598(4) 0.36271(14) 0.0522 1.0000 Uani . . . . . .
C39 C 0.30811(15) 1.4104(4) 0.35921(13) 0.0514 1.0000 Uani . . . . . .
C40 C 0.30391(16) 1.2507(4) 0.39214(13) 0.0516 1.0000 Uani . . . . . .
C41 C 0.07978(15) 1.5212(4) 0.22641(14) 0.0428 1.0000 Uani . . . . . .
H41 H 0.0273 1.1242 0.2174 0.0364 1.0000 Uiso R . . . . .
C42 C 0.05129(18) 1.4853(5) 0.24755(16) 0.0712 1.0000 Uani . . . . . .
C43 C 0.05784(19) 1.5933(4) 0.19075(16) 0.0663 1.0000 Uani . . . . . .
C44 C 0.11769(18) 1.5766(4) 0.26002(16) 0.0572 1.0000 Uani . . . . . .
O45 O 0.10191(9) 1.00369(19) 0.15152(8) 0.0288 1.0000 Uani . . . . . .
C46 C 0.07370(13) 0.9578(3) 0.11361(12) 0.0350 1.0000 Uani . . . . . .
C47 C 0.09461(14) 0.9707(4) 0.08354(11) 0.0401 1.0000 Uani . . . . . .
C48 C 0.13766(17) 0.9146(5) 0.09745(15) 0.0658 1.0000 Uani . . . . . .
O49 O 0.19710(9) 0.97240(19) 0.20596(8) 0.0320 1.0000 Uani . . . . . .
O50 O 0.23764(9) 1.1472(2) 0.19847(8) 0.0321 1.0000 Uani . . . . . .
C51 C 0.26885(13) 1.1692(3) 0.18190(12) 0.0405 1.0000 Uani . . . . . .
C52 C 0.25497(17) 1.1166(5) 0.14087(13) 0.0617 1.0000 Uani . . . . . .
C53 C 0.20941(11) 1.1561(3) 0.10979(8) 0.0681 1.0000 Uani . . . . . .
O54 O 0.14007(9) 1.1894(2) 0.16296(9) 0.0390 1.0000 Uani . . . . . .
H61 H 0.0959 0.8747 0.2641 0.0361 1.0000 Uiso R . . . . .
H81 H 0.1369 0.8513 0.1860 0.0323 1.0000 Uiso R . . . . .
H82 H 0.1227 0.7969 0.2165 0.0288 1.0000 Uiso R . . . . .
H101 H 0.1684 0.7711 0.2884 0.0329 1.0000 Uiso R . . . . .
H121 H 0.2869 0.9063 0.3348 0.0335 1.0000 Uiso R . . . . .
H161 H 0.2989 1.1363 0.3345 0.0342 1.0000 Uiso R . . . . .
H181 H 0.2288 1.3876 0.2790 0.0358 1.0000 Uiso R . . . . .
H201 H 0.2100 1.4041 0.2038 0.0349 1.0000 Uiso R . . . . .
H202 H 0.2000 1.3100 0.1783 0.0378 1.0000 Uiso R . . . . .
H221 H 0.1599 1.4754 0.2279 0.0354 1.0000 Uiso R . . . . .
H241 H 0.0378 1.3527 0.1892 0.0362 1.0000 Uiso R . . . . .
H301 H 0.0836 1.1091 0.3178 0.0864 1.0000 Uiso R . . . . .
H302 H 0.0330 1.1462 0.2816 0.0875 1.0000 Uiso R . . . . .
H303 H 0.0386 1.0934 0.3250 0.0861 1.0000 Uiso R . . . . .
H311 H 0.0447 0.9093 0.3301 0.0801 1.0000 Uiso R . . . . .
H312 H 0.0931 0.9241 0.3284 0.0799 1.0000 Uiso R . . . . .
H313 H 0.0556 0.8470 0.2951 0.0804 1.0000 Uiso R . . . . .
H321 H -0.0123 0.9143 0.2481 0.1156 1.0000 Uiso R . . . . .
H322 H -0.0215 1.0319 0.2417 0.1154 1.0000 Uiso R . . . . .
H323 H -0.0166 0.9811 0.2838 0.1158 1.0000 Uiso R . . . . .
H341 H 0.2078 0.7598 0.3990 0.0809 1.0000 Uiso R . . . . .
H342 H 0.2063 0.8745 0.3806 0.0802 1.0000 Uiso R . . . . .
H343 H 0.1745 0.7838 0.3510 0.0810 1.0000 Uiso R . . . . .
H351 H 0.3050 0.7817 0.3854 0.1183 1.0000 Uiso R . . . . .
H352 H 0.2827 0.8781 0.3981 0.1168 1.0000 Uiso R . . . . .
H353 H 0.2826 0.7690 0.4176 0.1175 1.0000 Uiso R . . . . .
H381 H 0.2489 1.3932 0.3896 0.0764 1.0000 Uiso R . . . . .
H382 H 0.2210 1.4053 0.3408 0.0771 1.0000 Uiso R . . . . .
H383 H 0.2197 1.3014 0.3624 0.0763 1.0000 Uiso R . . . . .
H391 H 0.3337 1.3865 0.3553 0.0763 1.0000 Uiso R . . . . .
H392 H 0.2918 1.4579 0.3370 0.0762 1.0000 Uiso R . . . . .
H393 H 0.3172 1.4406 0.3861 0.0772 1.0000 Uiso R . . . . .
H401 H 0.3140 1.2940 0.4165 0.0773 1.0000 Uiso R . . . . .
H402 H 0.3293 1.2195 0.3893 0.0765 1.0000 Uiso R . . . . .
H403 H 0.2847 1.1974 0.3960 0.0763 1.0000 Uiso R . . . . .
H421 H 0.0250 1.4597 0.2268 0.1048 1.0000 Uiso R . . . . .
H422 H 0.0659 1.4339 0.2672 0.1046 1.0000 Uiso R . . . . .
H423 H 0.0451 1.5412 0.2614 0.1046 1.0000 Uiso R . . . . .
H431 H 0.0474 1.6496 0.1998 0.0980 1.0000 Uiso R . . . . .
H432 H 0.0784 1.6156 0.1792 0.0990 1.0000 Uiso R . . . . .
H433 H 0.0344 1.5615 0.1694 0.0986 1.0000 Uiso R . . . . .
H441 H 0.1347 1.5323 0.2814 0.0848 1.0000 Uiso R . . . . .
H442 H 0.1367 1.6074 0.2494 0.0870 1.0000 Uiso R . . . . .
H443 H 0.1068 1.6262 0.2731 0.0852 1.0000 Uiso R . . . . .
H461 H 0.0450 0.9899 0.1032 0.0407 1.0000 Uiso R . . . . .
H462 H 0.0717 0.8888 0.1210 0.0409 1.0000 Uiso R . . . . .
H471 H 0.0996 1.0409 0.0802 0.0470 1.0000 Uiso R . . . . .
H472 H 0.0756 0.9437 0.0569 0.0469 1.0000 Uiso R . . . . .
H481 H 0.1505 0.9314 0.0772 0.0960 1.0000 Uiso R . . . . .
H482 H 0.1583 0.9339 0.1253 0.0958 1.0000 Uiso R . . . . .
H483 H 0.1315 0.8435 0.0968 0.0981 1.0000 Uiso R . . . . .
H491 H 0.2124 1.0210 0.2059 0.0477 1.0000 Uiso R . . . . .
H511 H 0.2696 1.2414 0.1785 0.0495 1.0000 Uiso R . . . . .
H512 H 0.2972 1.1478 0.2004 0.0493 1.0000 Uiso R . . . . .
H521 H 0.2767 1.1321 0.1301 0.0755 1.0000 Uiso R . . . . .
H522 H 0.2510 1.0465 0.1437 0.0760 1.0000 Uiso R . . . . .
H531 H 0.1887 1.1479 0.1205 0.1020 1.0000 Uiso R . . . . .
H532 H 0.2120 1.2246 0.1062 0.1026 1.0000 Uiso R . . . . .
H533 H 0.1999 1.1229 0.0843 0.1021 1.0000 Uiso R . . . . .
H541 H 0.1187 1.1567 0.1517 0.0576 1.0000 Uiso R . . . . .
C101 C 0.41782(11) 1.0609(2) 0.40272(11) 0.0243 1.0000 Uani . . . . . .
S102 S 0.37679(3) 0.98741(7) 0.40947(3) 0.0315 1.0000 Uani . . . . . .
C103 C 0.39622(11) 0.8647(3) 0.40555(11) 0.0277 1.0000 Uani . . . . . .
C104 C 0.38757(12) 0.8240(3) 0.36810(12) 0.0299 1.0000 Uani . . . . . .
C105 C 0.40147(12) 0.7295(3) 0.36391(11) 0.0314 1.0000 Uani . . . . . .
C106 C 0.42709(12) 0.6782(3) 0.39892(12) 0.0315 1.0000 Uani . . . . . .
C107 C 0.43793(12) 0.7168(3) 0.43842(12) 0.0295 1.0000 Uani . . . . . .
C108 C 0.46721(12) 0.6578(3) 0.47743(11) 0.0310 1.0000 Uani . . . . . .
C109 C 0.51407(12) 0.6564(3) 0.48056(10) 0.0269 1.0000 Uani . . . . . .
C110 C 0.52981(13) 0.5761(3) 0.46494(11) 0.0321 1.0000 Uani . . . . . .
C111 C 0.57161(13) 0.5712(3) 0.46772(11) 0.0307 1.0000 Uani . . . . . .
C112 C 0.59954(12) 0.6497(3) 0.48790(11) 0.0280 1.0000 Uani . . . . . .
C113 C 0.58572(12) 0.7303(3) 0.50353(10) 0.0274 1.0000 Uani . . . . . .
S114 S 0.62476(3) 0.82502(7) 0.53009(3) 0.0298 1.0000 Uani . . . . . .
C115 C 0.60825(12) 0.9233(3) 0.49296(11) 0.0286 1.0000 Uani . . . . . .
C116 C 0.62275(12) 0.9244(3) 0.46126(11) 0.0311 1.0000 Uani . . . . . .
C117 C 0.60942(13) 0.9992(3) 0.43133(12) 0.0319 1.0000 Uani . . . . . .
C118 C 0.58102(12) 1.0723(3) 0.43453(11) 0.0327 1.0000 Uani . . . . . .
C119 C 0.56654(12) 1.0721(3) 0.46576(11) 0.0267 1.0000 Uani . . . . . .
C120 C 0.53493(12) 1.1547(2) 0.46530(10) 0.0336 1.0000 Uani . . . . . .
C121 C 0.48908(11) 1.1353(3) 0.43047(10) 0.0259 1.0000 Uani . . . . . .
C122 C 0.47782(12) 1.1842(3) 0.39285(11) 0.0287 1.0000 Uani . . . . . .
C123 C 0.43774(13) 1.1728(3) 0.35981(12) 0.0299 1.0000 Uani . . . . . .
C124 C 0.40776(12) 1.1127(3) 0.36583(11) 0.0282 1.0000 Uani . . . . . .
C125 C 0.42069(12) 0.8118(2) 0.44149(11) 0.0260 1.0000 Uani . . . . . .
C126 C 0.54317(12) 0.7365(3) 0.50004(11) 0.0277 1.0000 Uani . . . . . .
C127 C 0.58086(11) 0.9981(3) 0.49537(11) 0.0233 1.0000 Uani . . . . . .
C128 C 0.45868(13) 1.0744(2) 0.43451(11) 0.0263 1.0000 Uani . . . . . .
C129 C 0.38931(14) 0.6777(3) 0.32086(11) 0.0385 1.0000 Uani . . . . . .
C130 C 0.36444(17) 0.7492(3) 0.28508(13) 0.0498 1.0000 Uani . . . . . .
C131 C 0.35888(19) 0.5883(4) 0.31894(16) 0.0609 1.0000 Uani . . . . . .
C132 C 0.42899(18) 0.6412(4) 0.31720(16) 0.0590 1.0000 Uani . . . . . .
C133 C 0.58898(16) 0.4806(3) 0.45216(14) 0.0425 1.0000 Uani . . . . . .
C134 C 0.55169(16) 0.4209(4) 0.42027(14) 0.0495 1.0000 Uani . . . . . .
C135 C 0.6148(2) 0.4124(4) 0.48935(18) 0.0904 1.0000 Uani . . . . . .
C136 C 0.6215(2) 0.5110(4) 0.4342(2) 0.0876 1.0000 Uani . . . . . .
C137 C 0.62597(15) 1.0020(4) 0.39685(14) 0.0477 1.0000 Uani . . . . . .
C138 C 0.6155(2) 0.9042(5) 0.37360(18) 0.1003 1.0000 Uani . . . . . .
C139 C 0.67631(13) 1.0179(3) 0.41754(14) 0.0515 1.0000 Uani . . . . . .
C140 C 0.6033(2) 1.0860(6) 0.36627(17) 0.1026 1.0000 Uani . . . . . .
C141 C 0.42792(15) 1.2287(4) 0.31839(12) 0.0475 1.0000 Uani D . . . . .
C142 C 0.46517(19) 1.2195(6) 0.30650(18) 0.1110 1.0000 Uani D . . . . .
C143 C 0.42843(18) 1.3416(4) 0.32666(17) 0.0657 1.0000 Uani D . . . . .
C144 C 0.3868(2) 1.1914(6) 0.28450(16) 0.0938 1.0000 Uani D . . . . .
O145 O 0.43027(9) 0.8537(2) 0.47979(8) 0.0297 1.0000 Uani . . . . . .
C146 C 0.39747(16) 0.8340(4) 0.49570(15) 0.0518 1.0000 Uani D . . . . .
C147 C 0.4145(2) 0.8791(5) 0.5383(2) 0.0857 1.0000 Uani D U . . . .
C148 C 0.4051(3) 0.9847(5) 0.5350(2) 0.1383 1.0000 Uani D U . . . .
O149 O 0.52770(9) 0.8113(2) 0.51467(9) 0.0365 1.0000 Uani . . . . . .
O150 O 0.56653(8) 0.99586(19) 0.52628(7) 0.0258 1.0000 Uani . . . . . .
C151 C 0.59363(14) 1.0478(4) 0.56439(11) 0.0398 1.0000 Uani . . . . . .
C152 C 0.57266(17) 1.0343(4) 0.59430(13) 0.0492 1.0000 Uani . . . . . .
C153 C 0.52910(16) 1.0831(4) 0.58056(14) 0.0578 1.0000 Uani . . . . . .
O154 O 0.47140(9) 1.0264(2) 0.47226(8) 0.0334 1.0000 Uani . . . . . .
H1041 H 0.3726 0.8600 0.3450 0.0333 1.0000 Uiso R . . . . .
H1061 H 0.4363 0.6132 0.3962 0.0382 1.0000 Uiso R . . . . .
H1081 H 0.4667 0.6866 0.5012 0.0378 1.0000 Uiso R . . . . .
H1082 H 0.4567 0.5941 0.4749 0.0345 1.0000 Uiso R . . . . .
H1101 H 0.5105 0.5245 0.4523 0.0381 1.0000 Uiso R . . . . .
H1121 H 0.6286 0.6474 0.4916 0.0333 1.0000 Uiso R . . . . .
H1161 H 0.6417 0.8742 0.4607 0.0366 1.0000 Uiso R . . . . .
H1181 H 0.5724 1.1243 0.4151 0.0392 1.0000 Uiso R . . . . .
H1201 H 0.5452 1.2159 0.4618 0.0383 1.0000 Uiso R . . . . .
H1202 H 0.5321 1.1538 0.4905 0.0394 1.0000 Uiso R . . . . .
H1221 H 0.4977 1.2253 0.3890 0.0325 1.0000 Uiso R . . . . .
H1241 H 0.3795 1.1070 0.3455 0.0315 1.0000 Uiso R . . . . .
H1301 H 0.3360 0.7703 0.2841 0.0712 1.0000 Uiso R . . . . .
H1302 H 0.3827 0.8098 0.2889 0.0718 1.0000 Uiso R . . . . .
H1303 H 0.3601 0.7189 0.2598 0.0715 1.0000 Uiso R . . . . .
H1311 H 0.3511 0.5477 0.2947 0.0878 1.0000 Uiso R . . . . .
H1312 H 0.3738 0.5452 0.3436 0.0866 1.0000 Uiso R . . . . .
H1313 H 0.3323 0.6147 0.3202 0.0874 1.0000 Uiso R . . . . .
H1321 H 0.4454 0.5988 0.3396 0.0899 1.0000 Uiso R . . . . .
H1322 H 0.4476 0.6977 0.3156 0.0894 1.0000 Uiso R . . . . .
H1323 H 0.4202 0.6025 0.2923 0.0898 1.0000 Uiso R . . . . .
H1341 H 0.5628 0.3657 0.4096 0.0722 1.0000 Uiso R . . . . .
H1342 H 0.5331 0.3961 0.4336 0.0737 1.0000 Uiso R . . . . .
H1343 H 0.5365 0.4621 0.3984 0.0715 1.0000 Uiso R . . . . .
H1351 H 0.5962 0.3923 0.5033 0.1375 1.0000 Uiso R . . . . .
H1352 H 0.6406 0.4450 0.5093 0.1368 1.0000 Uiso R . . . . .
H1353 H 0.6246 0.3532 0.4792 0.1361 1.0000 Uiso R . . . . .
H1361 H 0.6336 0.4495 0.4274 0.1318 1.0000 Uiso R . . . . .
H1362 H 0.6437 0.5526 0.4531 0.1314 1.0000 Uiso R . . . . .
H1363 H 0.6057 0.5498 0.4100 0.1321 1.0000 Uiso R . . . . .
H1381 H 0.5826 0.8998 0.3597 0.1467 1.0000 Uiso R . . . . .
H1382 H 0.6291 0.8462 0.3927 0.1467 1.0000 Uiso R . . . . .
H1383 H 0.6274 0.9083 0.3528 0.1468 1.0000 Uiso R . . . . .
H1391 H 0.6911 0.9628 0.4364 0.0768 1.0000 Uiso R . . . . .
H1392 H 0.6809 1.0834 0.4329 0.0761 1.0000 Uiso R . . . . .
H1393 H 0.6881 1.0258 0.3970 0.0771 1.0000 Uiso R . . . . .
H1401 H 0.6096 1.0748 0.3416 0.1502 1.0000 Uiso R . . . . .
H1402 H 0.6157 1.1525 0.3806 0.1502 1.0000 Uiso R . . . . .
H1403 H 0.5715 1.0782 0.3596 0.1506 1.0000 Uiso R . . . . .
H1421 H 0.4745 1.1474 0.3093 0.1730 1.0000 Uiso R . . . . .
H1422 H 0.4882 1.2628 0.3266 0.1725 1.0000 Uiso R . . . . .
H1423 H 0.4572 1.2462 0.2785 0.1722 1.0000 Uiso R . . . . .
H1431 H 0.4191 1.3779 0.2992 0.0893 1.0000 Uiso R . . . . .
H1432 H 0.4591 1.3587 0.3460 0.0902 1.0000 Uiso R . . . . .
H1433 H 0.4063 1.3495 0.3385 0.0916 1.0000 Uiso R . . . . .
H1441 H 0.3870 1.1205 0.2820 0.1408 1.0000 Uiso R . . . . .
H1442 H 0.3632 1.2151 0.2915 0.1412 1.0000 Uiso R . . . . .
H1443 H 0.3838 1.2215 0.2589 0.1402 1.0000 Uiso R . . . . .
H1461 H 0.3697 0.8653 0.4768 0.0593 1.0000 Uiso R . . . . .
H1462 H 0.3923 0.7631 0.4965 0.0601 1.0000 Uiso R . . . . .
H1471 H 0.4475 0.8608 0.5599 0.0989 1.0000 Uiso R . . . . .
H1472 H 0.3966 0.8500 0.5503 0.1012 1.0000 Uiso R . . . . .
H1481 H 0.4111 1.0124 0.5627 0.2006 1.0000 Uiso R . . . . .
H1482 H 0.4244 1.0171 0.5235 0.2003 1.0000 Uiso R . . . . .
H1483 H 0.3737 0.9941 0.5155 0.1999 1.0000 Uiso R . . . . .
H1491 H 0.5423 0.8614 0.5197 0.0527 1.0000 Uiso R . . . . .
H1511 H 0.5958 1.1170 0.5573 0.0448 1.0000 Uiso R . . . . .
H1512 H 0.6235 1.0204 0.5760 0.0463 1.0000 Uiso R . . . . .
H1521 H 0.5923 1.0667 0.6205 0.0592 1.0000 Uiso R . . . . .
H1522 H 0.5711 0.9642 0.6011 0.0594 1.0000 Uiso R . . . . .
H1531 H 0.5091 1.0499 0.5570 0.0852 1.0000 Uiso R . . . . .
H1532 H 0.5312 1.1520 0.5727 0.0862 1.0000 Uiso R . . . . .
H1533 H 0.5190 1.0792 0.6024 0.0845 1.0000 Uiso R . . . . .
H1541 H 0.4513 0.9909 0.4725 0.0496 1.0000 Uiso R . . . . .
C201 C 0.86486(12) 1.0411(3) 0.50540(11) 0.0300 1.0000 Uani . . . . . .
S202 S 0.81159(8) 1.08071(18) 0.47110(5) 0.0340 0.582(2) Uani . . P 3 1 .
C202 C 0.8159(4) 1.0863(10) 0.4839(4) 0.0277 0.418(2) Uani . . P 3 2 .
C203 C 0.78451(13) 1.0188(3) 0.49749(12) 0.0321 1.0000 Uani . . . . . .
C204 C 0.78171(14) 0.9143(3) 0.49445(13) 0.0385 1.0000 Uani . . . . . .
C205 C 0.75908(13) 0.8597(3) 0.51265(12) 0.0323 1.0000 Uani . . . . . .
C206 C 0.73764(12) 0.9098(3) 0.53168(12) 0.0330 1.0000 Uani . . . . . .
C207 C 0.73956(12) 1.0173(3) 0.53535(12) 0.0301 1.0000 Uani . . . . . .
S208 S 0.70655(8) 1.0770(2) 0.55675(9) 0.0328 0.418(2) Uani . . P 3 2 .
C208 C 0.7207(3) 1.0680(8) 0.5628(3) 0.0312 0.582(2) Uani . . P 3 1 .
C209 C 0.74037(12) 1.0374(3) 0.60882(11) 0.0285 1.0000 Uani . . . . . .
C210 C 0.72232(12) 0.9663(3) 0.62496(11) 0.0298 1.0000 Uani . . . . . .
C211 C 0.74221(12) 0.9318(3) 0.66514(11) 0.0276 1.0000 Uani . . . . . .
C212 C 0.78355(13) 0.9722(3) 0.68896(11) 0.0287 1.0000 Uani . . . . . .
C213 C 0.80370(12) 1.0439(3) 0.67308(11) 0.0270 1.0000 Uani . . . . . .
S214 S 0.85632(6) 1.08161(15) 0.70670(5) 0.0311 0.582(2) Uani D . P 3 1 .
C214 C 0.8485(4) 1.0795(9) 0.6927(3) 0.0311 0.418(2) Uani D . P 3 2 .
C215 C 0.88361(12) 1.0195(3) 0.68125(11) 0.0320 1.0000 Uani . . . . . .
C216 C 0.88653(12) 0.9164(3) 0.68437(11) 0.0319 1.0000 Uani . . . . . .
C217 C 0.90872(13) 0.8591(3) 0.66663(13) 0.0376 1.0000 Uani . . . . . .
C218 C 0.92953(14) 0.9141(3) 0.64569(14) 0.0394 1.0000 Uani . . . . . .
C219 C 0.92759(13) 1.0128(3) 0.64226(12) 0.0343 1.0000 Uani . . . . . .
S220 S 0.96057(8) 1.0754(2) 0.62185(8) 0.0301 0.418(2) Uani . . P 3 2 .
C220 C 0.9446(3) 1.0711(8) 0.6139(2) 0.0389 0.582(2) Uani . . P 3 1 .
C221 C 0.92726(12) 1.0387(3) 0.57061(11) 0.0296 1.0000 Uani . . . . . .
C222 C 0.94591(13) 0.9671(3) 0.55397(12) 0.0309 1.0000 Uani . . . . . .
C223 C 0.92449(13) 0.9342(3) 0.51338(12) 0.0303 1.0000 Uani . . . . . .
C224 C 0.88378(13) 0.9728(3) 0.49024(12) 0.0317 1.0000 Uani . . . . . .
C225 C 0.76354(12) 1.0704(3) 0.51857(10) 0.0291 1.0000 Uani . . . . . .
C226 C 0.78136(12) 1.0765(3) 0.63301(12) 0.0288 1.0000 Uani . . . . . .
C227 C 0.90373(12) 1.0686(3) 0.65976(12) 0.0281 1.0000 Uani . . . . . .
C228 C 0.88638(13) 1.0775(3) 0.54610(11) 0.0277 1.0000 Uani . . . . . .
C229 C 0.75734(16) 0.7445(3) 0.50819(15) 0.0458 1.0000 Uani . . . . . .
C230 C 0.8025(2) 0.7039(4) 0.5179(3) 0.0969 1.0000 Uani . . . . . .
C231 C 0.72399(18) 0.7168(4) 0.46225(18) 0.0745 1.0000 Uani . . . . . .
C232 C 0.74066(16) 0.6963(4) 0.53846(19) 0.0681 1.0000 Uani . . . . . .
C233 C 0.72200(14) 0.8489(3) 0.68084(13) 0.0370 1.0000 Uani . . . . . .
C234 C 0.7363(2) 0.7496(4) 0.67127(18) 0.0734 1.0000 Uani . . . . . .
C235 C 0.67323(15) 0.8614(4) 0.66202(14) 0.0490 1.0000 Uani . . . . . .
C236 C 0.73674(15) 0.8576(4) 0.72830(13) 0.0488 1.0000 Uani . . . . . .
C237 C 0.90953(16) 0.7454(4) 0.66855(17) 0.0510 1.0000 Uani . . . . . .
C238 C 0.86466(19) 0.7051(4) 0.6616(3) 0.0952 1.0000 Uani . . . . . .
C239 C 0.9404(3) 0.7138(4) 0.7102(2) 0.1102 1.0000 Uani . . . . . .
C240 C 0.9248(2) 0.6971(3) 0.6388(2) 0.0904 1.0000 Uani . . . . . .
C241 C 0.94447(15) 0.8517(3) 0.49638(15) 0.0446 1.0000 Uani . . . . . .
C242 C 0.93161(19) 0.7492(3) 0.5094(2) 0.0762 1.0000 Uani . . . . . .
C243 C 0.99523(13) 0.8541(4) 0.51668(15) 0.0496 1.0000 Uani . . . . . .
C244 C 0.92914(16) 0.8586(4) 0.45016(15) 0.0628 1.0000 Uani . . . . . .
O245 O 0.76992(9) 1.1703(2) 0.52546(8) 0.0328 1.0000 Uani D . . . . .
C246 C 0.73875(18) 1.2347(4) 0.49472(16) 0.0577 1.0000 Uani D . . . . .
C247 C 0.7598(3) 1.3373(3) 0.50066(14) 0.1177 1.0000 Uani D . . . . .
C248 C 0.7734(3) 1.3830(5) 0.54213(18) 0.1613 1.0000 Uani D . . . . .
O249 O 0.79938(9) 1.14653(19) 0.61612(8) 0.0343 1.0000 Uani . . . . . .
O250 O 0.89731(9) 1.1715(2) 0.65221(8) 0.0350 1.0000 Uani . . . . . .
C251 C 0.92883(15) 1.2343(4) 0.68268(15) 0.0509 1.0000 Uani D . . . . .
C252 C 0.92273(11) 1.3414(3) 0.66437(13) 0.0608 1.0000 Uani D . . . . .
C253 C 0.87799(13) 1.3768(3) 0.66066(17) 0.0799 1.0000 Uani D . . . . .
O254 O 0.86783(9) 1.1457(2) 0.56106(8) 0.0370 1.0000 Uani . . . . . .
H2021 H 0.8159 1.1562 0.4919 0.0331 0.418(2) Uiso R . P 3 2 .
H2022 H 0.8050 1.0826 0.4537 0.0341 0.418(2) Uiso R . P 3 2 .
H2041 H 0.7947 0.8803 0.4785 0.0448 1.0000 Uiso R . . . . .
H2061 H 0.7220 0.8719 0.5423 0.0396 1.0000 Uiso R . . . . .
H2081 H 0.7232 1.1409 0.5602 0.0368 0.582(2) Uiso R . P 3 1 .
H2082 H 0.6895 1.0476 0.5516 0.0374 0.582(2) Uiso R . P 3 1 .
H2101 H 0.6956 0.9394 0.6077 0.0373 1.0000 Uiso R . . . . .
H2121 H 0.7993 0.9513 0.7154 0.0355 1.0000 Uiso R . . . . .
H2141 H 0.8583 1.0643 0.7218 0.0371 0.418(2) Uiso R . P 3 2 .
H2142 H 0.8514 1.1508 0.6888 0.0363 0.418(2) Uiso R . P 3 2 .
H2161 H 0.8727 0.8849 0.7001 0.0396 1.0000 Uiso R . . . . .
H2181 H 0.9451 0.8807 0.6336 0.0479 1.0000 Uiso R . . . . .
H2201 H 0.9755 1.0602 0.6257 0.0474 0.582(2) Uiso R . P 3 1 .
H2202 H 0.9386 1.1429 0.6153 0.0463 0.582(2) Uiso R . P 3 1 .
H2221 H 0.9734 0.9424 0.5702 0.0372 1.0000 Uiso R . . . . .
H2241 H 0.8685 0.9477 0.4646 0.0389 1.0000 Uiso R . . . . .
H2301 H 0.8090 0.7168 0.4939 0.1570 1.0000 Uiso R . . . . .
H2302 H 0.8232 0.7367 0.5445 0.1565 1.0000 Uiso R . . . . .
H2303 H 0.8020 0.6301 0.5222 0.1563 1.0000 Uiso R . . . . .
H2311 H 0.7267 0.6443 0.4588 0.1118 1.0000 Uiso R . . . . .
H2312 H 0.7311 0.7532 0.4413 0.1123 1.0000 Uiso R . . . . .
H2313 H 0.6939 0.7321 0.4584 0.1131 1.0000 Uiso R . . . . .
H2321 H 0.7122 0.7247 0.5346 0.1109 1.0000 Uiso R . . . . .
H2322 H 0.7634 0.7084 0.5658 0.1121 1.0000 Uiso R . . . . .
H2323 H 0.7376 0.6242 0.5316 0.1111 1.0000 Uiso R . . . . .
H2341 H 0.7261 0.6974 0.6846 0.1119 1.0000 Uiso R . . . . .
H2342 H 0.7692 0.7498 0.6825 0.1120 1.0000 Uiso R . . . . .
H2343 H 0.7232 0.7414 0.6409 0.1127 1.0000 Uiso R . . . . .
H2351 H 0.6627 0.8575 0.6320 0.0718 1.0000 Uiso R . . . . .
H2352 H 0.6647 0.9264 0.6697 0.0719 1.0000 Uiso R . . . . .
H2353 H 0.6588 0.8078 0.6702 0.0719 1.0000 Uiso R . . . . .
H2361 H 0.7254 0.9221 0.7353 0.0724 1.0000 Uiso R . . . . .
H2362 H 0.7676 0.8529 0.7428 0.0741 1.0000 Uiso R . . . . .
H2363 H 0.7252 0.8008 0.7377 0.0728 1.0000 Uiso R . . . . .
H2381 H 0.8666 0.6314 0.6646 0.1352 1.0000 Uiso R . . . . .
H2382 H 0.8554 0.7344 0.6828 0.1357 1.0000 Uiso R . . . . .
H2383 H 0.8434 0.7207 0.6318 0.1355 1.0000 Uiso R . . . . .
H2391 H 0.9281 0.7306 0.7301 0.1640 1.0000 Uiso R . . . . .
H2392 H 0.9681 0.7447 0.7173 0.1645 1.0000 Uiso R . . . . .
H2393 H 0.9442 0.6434 0.7096 0.1636 1.0000 Uiso R . . . . .
H2401 H 0.9239 0.6239 0.6431 0.1231 1.0000 Uiso R . . . . .
H2402 H 0.9550 0.7180 0.6452 0.1237 1.0000 Uiso R . . . . .
H2403 H 0.9044 0.7116 0.6106 0.1240 1.0000 Uiso R . . . . .
H2421 H 0.9001 0.7369 0.4953 0.1082 1.0000 Uiso R . . . . .
H2422 H 0.9407 0.7480 0.5392 0.1097 1.0000 Uiso R . . . . .
H2423 H 0.9458 0.6940 0.5027 0.1090 1.0000 Uiso R . . . . .
H2431 H 1.0052 0.8045 0.5028 0.0737 1.0000 Uiso R . . . . .
H2432 H 1.0065 0.9223 0.5136 0.0750 1.0000 Uiso R . . . . .
H2433 H 1.0076 0.8374 0.5460 0.0744 1.0000 Uiso R . . . . .
H2441 H 0.9011 0.8258 0.4373 0.0945 1.0000 Uiso R . . . . .
H2442 H 0.9277 0.9266 0.4405 0.0944 1.0000 Uiso R . . . . .
H2443 H 0.9493 0.8237 0.4420 0.0945 1.0000 Uiso R . . . . .
H2461 H 0.7376 1.2118 0.4681 0.0710 1.0000 Uiso R . . . . .
H2462 H 0.7098 1.2293 0.4937 0.0708 1.0000 Uiso R . . . . .
H2471 H 0.7872 1.3399 0.4975 0.1437 1.0000 Uiso R . . . . .
H2472 H 0.7380 1.3866 0.4822 0.1428 1.0000 Uiso R . . . . .
H2481 H 0.7879 1.4459 0.5406 0.2460 1.0000 Uiso R . . . . .
H2482 H 0.7938 1.3360 0.5628 0.2462 1.0000 Uiso R . . . . .
H2483 H 0.7488 1.3967 0.5448 0.2463 1.0000 Uiso R . . . . .
H2491 H 0.8236 1.1640 0.6291 0.0524 1.0000 Uiso R . . . . .
H2511 H 0.9582 1.2087 0.6874 0.0559 1.0000 Uiso R . . . . .
H2512 H 0.9256 1.2302 0.7080 0.0579 1.0000 Uiso R . . . . .
H2521 H 0.9440 1.3861 0.6834 0.0759 1.0000 Uiso R . . . . .
H2522 H 0.9246 1.3408 0.6382 0.0757 1.0000 Uiso R . . . . .
H2531 H 0.8715 1.4432 0.6474 0.1206 1.0000 Uiso R . . . . .
H2532 H 0.8781 1.3806 0.6877 0.1197 1.0000 Uiso R . . . . .
H2533 H 0.8556 1.3297 0.6432 0.1194 1.0000 Uiso R . . . . .
H2541 H 0.8428 1.1476 0.5410 0.0571 1.0000 Uiso R . . . . .
Cl301 Cl 0.48179(10) 0.92605(19) 0.34304(11) 0.1023 0.7000 Uani D . . 1 1 .
C302 C 0.5003(3) 0.8731(6) 0.3882(3) 0.0747 0.7000 Uani D U . 1 1 .
Cl303 Cl 0.53100(6) 0.75925(15) 0.39108(6) 0.0586 0.7000 Uani D . . 1 1 .
H3021 H 0.5201 0.9216 0.4080 0.0918 0.7000 Uiso R . . 1 1 .
H3022 H 0.4753 0.8577 0.3956 0.0908 0.7000 Uiso R . . 1 1 .
Cl304 Cl 0.48632(17) 0.9061(4) 0.31628(15) 0.0768 0.3000 Uani D . . 1 2 .
C305 C 0.48585(17) 0.9147(4) 0.36506(15) 0.0583 0.3000 Uani D U . 1 2 .
Cl305 Cl 0.51447(19) 0.8325(5) 0.39886(16) 0.0782 0.3000 Uani D . . 1 2 .
H3051 H 0.4964 0.9819 0.3763 0.0722 0.3000 Uiso R . . 1 2 .
H3052 H 0.4558 0.9077 0.3619 0.0721 0.3000 Uiso R . . 1 2 .
Cl401 Cl 0.68473(9) 0.57224(19) 0.33134(10) 0.0808 0.6500 Uani D . . 2 1 .
C402 C 0.6619(2) 0.6383(5) 0.2851(2) 0.0434 0.6500 Uani D U . 2 1 .
Cl403 Cl 0.63546(8) 0.74474(16) 0.28798(8) 0.0608 0.6500 Uani D . . 2 1 .
H4021 H 0.6854 0.6562 0.2759 0.0513 0.6500 Uiso R . . 2 1 .
H4022 H 0.6406 0.5944 0.2645 0.0515 0.6500 Uiso R . . 2 1 .
Cl404 Cl 0.68585(16) 0.5965(3) 0.35851(14) 0.0851 0.3500 Uani D . . 2 2 .
C405 C 0.67468(16) 0.5958(3) 0.30522(14) 0.0782 0.3500 Uani D U . 2 2 .
Cl405 Cl 0.64678(17) 0.6987(4) 0.28321(13) 0.0865 0.3500 Uani D . . 2 2 .
H4051 H 0.7018 0.5959 0.3014 0.0927 0.3500 Uiso R . . 2 2 .
H4052 H 0.6573 0.5365 0.2914 0.0931 0.3500 Uiso R . . 2 2 .
H361 H 0.2132 0.6421 0.3302 0.1111 1.0000 Uiso R . . . . .
H362 H 0.2422 0.6283 0.3768 0.1111 1.0000 Uiso R . . . . .
H363 H 0.2636 0.6437 0.3461 0.1111 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       101(12)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.050526(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S2 . 1.773(4) yes
C1 . C24 . 1.397(5) yes
C1 . C28 . 1.418(5) yes
S2 . C3 . 1.778(4) yes
C3 . C4 . 1.379(5) yes
C3 . C25 . 1.404(5) yes
C4 . C5 . 1.406(5) yes
C4 . H41 . 0.915 no
C5 . C6 . 1.363(6) yes
C5 . C29 . 1.535(5) yes
C6 . C7 . 1.405(5) yes
C6 . H61 . 0.960 no
C7 . C8 . 1.490(5) yes
C7 . C25 . 1.416(5) yes
C8 . C9 . 1.509(5) yes
C8 . H81 . 0.978 no
C8 . H82 . 0.857 no
C9 . C10 . 1.376(5) yes
C9 . C26 . 1.440(5) yes
C10 . C11 . 1.408(5) yes
C10 . H101 . 0.960 no
C11 . C12 . 1.400(5) yes
C11 . C33 . 1.497(5) yes
C12 . C13 . 1.399(5) yes
C12 . H121 . 0.939 no
C13 . S14 . 1.785(4) yes
C13 . C26 . 1.401(5) yes
S14 . C15 . 1.779(4) yes
C15 . C16 . 1.424(5) yes
C15 . C27 . 1.395(5) yes
C16 . C17 . 1.403(5) yes
C16 . H161 . 0.941 no
C17 . C18 . 1.425(5) yes
C17 . C37 . 1.498(5) yes
C18 . C19 . 1.379(5) yes
C18 . H181 . 0.979 no
C19 . C20 . 1.526(5) yes
C19 . C27 . 1.377(5) yes
C20 . C21 . 1.543(5) yes
C20 . H201 . 0.907 no
C20 . H202 . 0.929 no
C21 . C22 . 1.376(5) yes
C21 . C28 . 1.379(5) yes
C22 . C23 . 1.425(6) yes
C22 . H221 . 0.983 no
C23 . C24 . 1.388(5) yes
C23 . C41 . 1.526(6) yes
C24 . H241 . 0.973 no
C25 . O45 . 1.388(4) yes
C26 . O49 . 1.313(4) yes
C27 . O50 . 1.377(4) yes
C28 . O54 . 1.365(4) yes
C29 . C30 . 1.541(6) yes
C29 . C31 . 1.535(6) yes
C29 . C32 . 1.486(6) yes
C30 . H301 . 1.020 no
C30 . H302 . 1.012 no
C30 . H303 . 0.996 no
C31 . H311 . 1.002 no
C31 . H312 . 1.015 no
C31 . H313 . 1.041 no
C32 . H321 . 0.994 no
C32 . H322 . 0.959 no
C32 . H323 . 0.987 no
C33 . C34 . 1.586(6) yes
C33 . C35 . 1.501(6) yes
C33 . C36 . 1.506(7) yes
C34 . H341 . 1.008 no
C34 . H342 . 1.013 no
C34 . H343 . 1.002 no
C35 . H351 . 0.987 no
C35 . H352 . 0.986 no
C35 . H353 . 0.983 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . C38 . 1.583(6) yes
C37 . C39 . 1.518(6) yes
C37 . C40 . 1.516(6) yes
C38 . H381 . 0.980 no
C38 . H382 . 0.968 no
C38 . H383 . 0.993 no
C39 . H391 . 0.981 no
C39 . H392 . 0.985 no
C39 . H393 . 0.964 no
C40 . H401 . 0.981 no
C40 . H402 . 0.993 no
C40 . H403 . 1.009 no
C41 . C42 . 1.521(6) yes
C41 . C43 . 1.522(7) yes
C41 . C44 . 1.534(6) yes
C42 . H421 . 0.954 no
C42 . H422 . 0.959 no
C42 . H423 . 0.964 no
C43 . H431 . 0.942 no
C43 . H432 . 0.988 no
C43 . H433 . 0.943 no
C44 . H441 . 0.949 no
C44 . H442 . 0.959 no
C44 . H443 . 0.965 no
O45 . C46 . 1.430(4) yes
C46 . C47 . 1.514(5) yes
C46 . H461 . 0.980 no
C46 . H462 . 0.969 no
C47 . C48 . 1.523(6) yes
C47 . H471 . 0.969 no
C47 . H472 . 0.969 no
C48 . H481 . 1.008 no
C48 . H482 . 0.982 no
C48 . H483 . 0.970 no
O49 . H491 . 0.830 no
O50 . C51 . 1.432(5) yes
C51 . C52 . 1.512(6) yes
C51 . H511 . 0.974 no
C51 . H512 . 0.955 no
C52 . C53 . 1.569(6) yes
C52 . H521 . 0.978 no
C52 . H522 . 0.957 no
C53 . H531 . 0.928 no
C53 . H532 . 0.932 no
C53 . H533 . 0.941 no
O54 . H541 . 0.795 no
C101 . S102 . 1.791(4) yes
C101 . C124 . 1.397(5) yes
C101 . C128 . 1.388(5) yes
S102 . C103 . 1.791(4) yes
C103 . C104 . 1.356(5) yes
C103 . C125 . 1.396(5) yes
C104 . C105 . 1.376(6) yes
C104 . H1041 . 0.906 no
C105 . C106 . 1.373(6) yes
C105 . C129 . 1.575(5) yes
C106 . C107 . 1.398(5) yes
C106 . H1061 . 0.941 no
C107 . C108 . 1.548(5) yes
C107 . C125 . 1.419(5) yes
C108 . C109 . 1.537(5) yes
C108 . H1081 . 0.938 no
C108 . H1082 . 0.911 no
C109 . C110 . 1.409(5) yes
C109 . C126 . 1.425(5) yes
C110 . C111 . 1.372(6) yes
C110 . H1101 . 0.926 no
C111 . C112 . 1.395(5) yes
C111 . C133 . 1.543(5) yes
C112 . C113 . 1.379(5) yes
C112 . H1121 . 0.934 no
C113 . S114 . 1.789(4) yes
C113 . C126 . 1.389(5) yes
S114 . C115 . 1.782(4) yes
C115 . C116 . 1.403(5) yes
C115 . C127 . 1.387(5) yes
C116 . C117 . 1.394(6) yes
C116 . H1161 . 0.932 no
C117 . C118 . 1.404(6) yes
C117 . C137 . 1.544(5) yes
C118 . C119 . 1.386(5) yes
C118 . H1181 . 0.937 no
C119 . C120 . 1.529(5) yes
C119 . C127 . 1.379(5) yes
C120 . C121 . 1.554(4) yes
C120 . H1201 . 0.917 no
C120 . H1202 . 0.942 no
C121 . C122 . 1.395(5) yes
C121 . C128 . 1.361(5) yes
C122 . C123 . 1.387(5) yes
C122 . H1221 . 0.921 no
C123 . C124 . 1.374(5) yes
C123 . C141 . 1.563(5) yes
C124 . H1241 . 0.933 no
C125 . O145 . 1.384(4) yes
C126 . O149 . 1.328(5) yes
C127 . O150 . 1.372(4) yes
C128 . O154 . 1.388(4) yes
C129 . C130 . 1.536(6) yes
C129 . C131 . 1.558(6) yes
C129 . C132 . 1.478(7) yes
C130 . H1301 . 0.987 no
C130 . H1302 . 0.993 no
C130 . H1303 . 0.942 no
C131 . H1311 . 0.960 no
C131 . H1312 . 0.997 no
C131 . H1313 . 0.980 no
C132 . H1321 . 0.948 no
C132 . H1322 . 0.998 no
C132 . H1323 . 0.963 no
C133 . C134 . 1.526(6) yes
C133 . C135 . 1.547(7) yes
C133 . C136 . 1.533(7) yes
C134 . H1341 . 0.973 no
C134 . H1342 . 0.986 no
C134 . H1343 . 0.917 no
C135 . H1351 . 0.983 no
C135 . H1352 . 0.970 no
C135 . H1353 . 0.981 no
C136 . H1361 . 0.991 no
C136 . H1362 . 0.952 no
C136 . H1363 . 0.958 no
C137 . C138 . 1.509(8) yes
C137 . C139 . 1.561(6) yes
C137 . C140 . 1.531(8) yes
C138 . H1381 . 1.014 no
C138 . H1382 . 1.008 no
C138 . H1383 . 0.978 no
C139 . H1391 . 0.984 no
C139 . H1392 . 1.010 no
C139 . H1393 . 0.970 no
C140 . H1401 . 0.995 no
C140 . H1402 . 1.024 no
C140 . H1403 . 1.003 no
C141 . C142 . 1.486(8) yes
C141 . C143 . 1.535(7) yes
C141 . C144 . 1.500(6) yes
C142 . H1421 . 1.005 no
C142 . H1422 . 0.997 no
C142 . H1423 . 0.986 no
C143 . H1431 . 1.020 no
C143 . H1432 . 1.004 no
C143 . H1433 . 1.003 no
C144 . H1441 . 0.952 no
C144 . H1442 . 0.979 no
C144 . H1443 . 0.963 no
O145 . C146 . 1.458(5) yes
C146 . C147 . 1.509(8) yes
C146 . H1461 . 0.993 no
C146 . H1462 . 0.966 no
C147 . C148 . 1.440(10) yes
C147 . H1471 . 1.087 no
C147 . H1472 . 0.955 no
C148 . H1481 . 0.994 no
C148 . H1482 . 1.000 no
C148 . H1483 . 1.005 no
O149 . H1491 . 0.806 no
O150 . C151 . 1.462(4) yes
C151 . C152 . 1.512(6) yes
C151 . H1511 . 0.968 no
C151 . H1512 . 0.988 no
C152 . C153 . 1.492(7) yes
C152 . H1521 . 0.993 no
C152 . H1522 . 0.975 no
C153 . H1531 . 0.943 no
C153 . H1532 . 0.975 no
C153 . H1533 . 0.972 no
O154 . H1541 . 0.831 no
C201 . S202 . 1.786(4) yes
C201 . C224 . 1.347(6) yes
C201 . C228 . 1.414(5) yes
C201 . C202 . 1.622(12) yes
C201 . C224 . 1.347(6) yes
C201 . C228 . 1.414(5) yes
S202 . C203 . 1.763(4) yes
C202 . C203 . 1.610(13) yes
C202 . H2021 . 0.976 no
C202 . H2022 . 0.983 no
C203 . C204 . 1.400(6) yes
C203 . C225 . 1.405(5) yes
C203 . C204 . 1.400(6) yes
C203 . C225 . 1.405(5) yes
C204 . C205 . 1.394(6) yes
C204 . H2041 . 0.961 no
C205 . C206 . 1.354(6) yes
C205 . C229 . 1.546(5) yes
C206 . C207 . 1.440(5) yes
C206 . H2061 . 0.918 no
C207 . C208 . 1.526(10) yes
C207 . C225 . 1.382(5) yes
C207 . S208 . 1.776(5) yes
C207 . C225 . 1.382(5) yes
S208 . C209 . 1.810(5) yes
C208 . C209 . 1.548(11) yes
C208 . H2081 . 0.986 no
C208 . H2082 . 0.996 no
C209 . C210 . 1.375(5) yes
C209 . C226 . 1.394(5) yes
C209 . C210 . 1.375(5) yes
C209 . C226 . 1.394(5) yes
C210 . C211 . 1.385(5) yes
C210 . H2101 . 0.929 no
C211 . C212 . 1.406(5) yes
C211 . C233 . 1.522(5) yes
C212 . C213 . 1.420(5) yes
C212 . H2121 . 0.912 no
C213 . S214 . 1.756(4) yes
C213 . C226 . 1.381(5) yes
C213 . C214 . 1.458(11) yes
C213 . C226 . 1.381(5) yes
S214 . C215 . 1.744(4) yes
C214 . C215 . 1.614(13) yes
C214 . H2141 . 0.970 no
C214 . H2142 . 0.974 no
C215 . C216 . 1.382(6) yes
C215 . C227 . 1.379(5) yes
C215 . C216 . 1.382(6) yes
C215 . C227 . 1.379(5) yes
C216 . C217 . 1.391(6) yes
C216 . H2161 . 0.959 no
C217 . C218 . 1.420(6) yes
C217 . C237 . 1.520(6) yes
C218 . C219 . 1.324(6) yes
C218 . H2181 . 0.919 no
C219 . C220 . 1.559(10) yes
C219 . C227 . 1.415(5) yes
C219 . S220 . 1.769(5) yes
C219 . C227 . 1.415(5) yes
S220 . C221 . 1.773(4) yes
C220 . C221 . 1.472(9) yes
C220 . H2201 . 0.960 no
C220 . H2202 . 0.986 no
C221 . C222 . 1.402(5) yes
C221 . C228 . 1.392(5) yes
C221 . C222 . 1.402(5) yes
C221 . C228 . 1.392(5) yes
C222 . C223 . 1.394(6) yes
C222 . H2221 . 0.929 no
C223 . C224 . 1.376(6) yes
C223 . C241 . 1.540(5) yes
C224 . H2241 . 0.909 no
C225 . O245 . 1.358(5) yes
C226 . O249 . 1.380(4) yes
C227 . O250 . 1.400(4) yes
C228 . O254 . 1.333(4) yes
C229 . C230 . 1.514(7) yes
C229 . C231 . 1.601(8) yes
C229 . C232 . 1.547(7) yes
C230 . H2301 . 0.981 no
C230 . H2302 . 1.016 no
C230 . H2303 . 0.999 no
C231 . H2311 . 0.986 no
C231 . H2312 . 0.997 no
C231 . H2313 . 0.988 no
C232 . H2321 . 0.988 no
C232 . H2322 . 0.974 no
C232 . H2323 . 0.988 no
C233 . C234 . 1.498(6) yes
C233 . C235 . 1.507(6) yes
C233 . C236 . 1.557(6) yes
C234 . H2341 . 0.980 no
C234 . H2342 . 1.010 no
C234 . H2343 . 0.991 no
C235 . H2351 . 0.979 no
C235 . H2352 . 0.988 no
C235 . H2353 . 0.975 no
C236 . H2361 . 1.016 no
C236 . H2362 . 0.953 no
C236 . H2363 . 0.973 no
C237 . C238 . 1.526(7) yes
C237 . C239 . 1.480(8) yes
C237 . C240 . 1.500(8) yes
C238 . H2381 . 0.990 no
C238 . H2382 . 1.007 no
C238 . H2383 . 1.027 no
C239 . H2391 . 0.983 no
C239 . H2392 . 0.955 no
C239 . H2393 . 0.950 no
C240 . H2401 . 0.991 no
C240 . H2402 . 0.987 no
C240 . H2403 . 0.976 no
C241 . C242 . 1.564(6) yes
C241 . C243 . 1.559(6) yes
C241 . C244 . 1.511(7) yes
C242 . H2421 . 0.985 no
C242 . H2422 . 0.976 no
C242 . H2423 . 0.961 no
C243 . H2431 . 0.966 no
C243 . H2432 . 1.010 no
C243 . H2433 . 0.977 no
C244 . H2441 . 0.969 no
C244 . H2442 . 0.964 no
C244 . H2443 . 0.960 no
O245 . C246 . 1.448(5) yes
C246 . C247 . 1.519(8) yes
C246 . H2461 . 0.983 no
C246 . H2462 . 0.964 no
C247 . C248 . 1.485(4) yes
C247 . H2471 . 0.972 no
C247 . H2472 . 1.005 no
C248 . H2481 . 0.985 no
C248 . H2482 . 0.995 no
C248 . H2483 . 0.892 no
O249 . H2491 . 0.790 no
O250 . C251 . 1.436(5) yes
C251 . C252 . 1.551(6) yes
C251 . H2511 . 0.995 no
C251 . H2512 . 0.951 no
C252 . C253 . 1.533(4) yes
C252 . H2521 . 0.965 no
C252 . H2522 . 0.961 no
C253 . H2531 . 0.987 no
C253 . H2532 . 0.964 no
C253 . H2533 . 0.982 no
O254 . H2541 . 0.853 no
Cl301 . C302 . 1.629(9) yes
C302 . Cl303 . 1.820(8) yes
C302 . H3021 . 0.987 no
C302 . H3022 . 1.000 no
Cl304 . C305 . 1.74733(5) yes
C305 . Cl305 . 1.621(8) yes
C305 . H3051 . 0.988 no
C305 . H3052 . 0.975 no
Cl401 . C402 . 1.744(7) yes
C402 . Cl403 . 1.704(6) yes
C402 . H4021 . 1.004 no
C402 . H4022 . 0.982 no
Cl404 . C405 . 1.77586(6) yes
C405 . Cl405 . 1.668(8) yes
C405 . H4051 . 0.978 no
C405 . H4052 . 0.988 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C24 . 119.0(3) yes
S2 . C1 . C28 . 121.4(3) yes
C24 . C1 . C28 . 119.5(3) yes
C1 . S2 . C3 . 101.18(16) yes
S2 . C3 . C4 . 120.7(3) yes
S2 . C3 . C25 . 119.9(3) yes
C4 . C3 . C25 . 119.4(3) yes
C3 . C4 . C5 . 121.7(4) yes
C3 . C4 . H41 . 117.6 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . C6 . 117.8(3) yes
C4 . C5 . C29 . 119.4(4) yes
C6 . C5 . C29 . 122.9(4) yes
C5 . C6 . C7 . 123.7(3) yes
C5 . C6 . H61 . 118.5 no
C7 . C6 . H61 . 117.9 no
C6 . C7 . C8 . 122.0(3) yes
C6 . C7 . C25 . 117.0(3) yes
C8 . C7 . C25 . 121.0(3) yes
C7 . C8 . C9 . 113.4(3) yes
C7 . C8 . H81 . 110.2 no
C9 . C8 . H81 . 111.7 no
C7 . C8 . H82 . 99.2 no
C9 . C8 . H82 . 108.2 no
H81 . C8 . H82 . 113.7 no
C8 . C9 . C10 . 122.9(3) yes
C8 . C9 . C26 . 116.8(3) yes
C10 . C9 . C26 . 120.2(3) yes
C9 . C10 . C11 . 122.9(3) yes
C9 . C10 . H101 . 118.1 no
C11 . C10 . H101 . 119.0 no
C10 . C11 . C12 . 117.2(3) yes
C10 . C11 . C33 . 120.0(3) yes
C12 . C11 . C33 . 122.8(3) yes
C11 . C12 . C13 . 120.6(3) yes
C11 . C12 . H121 . 121.0 no
C13 . C12 . H121 . 118.4 no
C12 . C13 . S14 . 118.2(3) yes
C12 . C13 . C26 . 122.5(3) yes
S14 . C13 . C26 . 119.3(3) yes
C13 . S14 . C15 . 100.35(17) yes
S14 . C15 . C16 . 118.2(3) yes
S14 . C15 . C27 . 121.4(3) yes
C16 . C15 . C27 . 120.4(3) yes
C15 . C16 . C17 . 120.2(3) yes
C15 . C16 . H161 . 117.1 no
C17 . C16 . H161 . 122.6 no
C16 . C17 . C18 . 116.1(4) yes
C16 . C17 . C37 . 122.1(3) yes
C18 . C17 . C37 . 121.5(3) yes
C17 . C18 . C19 . 123.9(4) yes
C17 . C18 . H181 . 119.9 no
C19 . C18 . H181 . 116.1 no
C18 . C19 . C20 . 118.9(3) yes
C18 . C19 . C27 . 118.7(3) yes
C20 . C19 . C27 . 122.4(3) yes
C19 . C20 . C21 . 112.7(3) yes
C19 . C20 . H201 . 109.2 no
C21 . C20 . H201 . 108.1 no
C19 . C20 . H202 . 109.0 no
C21 . C20 . H202 . 107.5 no
H201 . C20 . H202 . 110.3 no
C20 . C21 . C22 . 119.8(3) yes
C20 . C21 . C28 . 120.3(4) yes
C22 . C21 . C28 . 119.9(3) yes
C21 . C22 . C23 . 122.4(3) yes
C21 . C22 . H221 . 117.9 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 116.7(4) yes
C22 . C23 . C41 . 121.6(3) yes
C24 . C23 . C41 . 121.7(4) yes
C1 . C24 . C23 . 121.8(4) yes
C1 . C24 . H241 . 119.2 no
C23 . C24 . H241 . 119.0 no
C7 . C25 . C3 . 120.4(3) yes
C7 . C25 . O45 . 119.1(3) yes
C3 . C25 . O45 . 120.2(3) yes
C9 . C26 . C13 . 116.4(3) yes
C9 . C26 . O49 . 118.2(3) yes
C13 . C26 . O49 . 125.3(3) yes
C15 . C27 . C19 . 120.5(3) yes
C15 . C27 . O50 . 118.9(3) yes
C19 . C27 . O50 . 120.5(3) yes
C1 . C28 . C21 . 119.7(3) yes
C1 . C28 . O54 . 122.9(3) yes
C21 . C28 . O54 . 117.4(3) yes
C5 . C29 . C30 . 111.6(3) yes
C5 . C29 . C31 . 113.4(3) yes
C30 . C29 . C31 . 107.7(3) yes
C5 . C29 . C32 . 110.1(3) yes
C30 . C29 . C32 . 108.0(4) yes
C31 . C29 . C32 . 105.8(4) yes
C29 . C30 . H301 . 109.6 no
C29 . C30 . H302 . 102.0 no
H301 . C30 . H302 . 117.1 no
C29 . C30 . H303 . 108.3 no
H301 . C30 . H303 . 110.0 no
H302 . C30 . H303 . 109.3 no
C29 . C31 . H311 . 109.8 no
C29 . C31 . H312 . 110.5 no
H311 . C31 . H312 . 111.5 no
C29 . C31 . H313 . 106.4 no
H311 . C31 . H313 . 108.7 no
H312 . C31 . H313 . 109.8 no
C29 . C32 . H321 . 108.2 no
C29 . C32 . H322 . 111.9 no
H321 . C32 . H322 . 109.9 no
C29 . C32 . H323 . 108.4 no
H321 . C32 . H323 . 108.6 no
H322 . C32 . H323 . 109.8 no
C11 . C33 . C34 . 108.4(3) yes
C11 . C33 . C35 . 114.1(4) yes
C34 . C33 . C35 . 104.3(4) yes
C11 . C33 . C36 . 110.5(4) yes
C34 . C33 . C36 . 108.5(4) yes
C35 . C33 . C36 . 110.7(4) yes
C33 . C34 . H341 . 109.3 no
C33 . C34 . H342 . 107.3 no
H341 . C34 . H342 . 110.3 no
C33 . C34 . H343 . 107.9 no
H341 . C34 . H343 . 109.7 no
H342 . C34 . H343 . 112.3 no
C33 . C35 . H351 . 104.9 no
C33 . C35 . H352 . 112.5 no
H351 . C35 . H352 . 113.0 no
C33 . C35 . H353 . 105.4 no
H351 . C35 . H353 . 110.6 no
H352 . C35 . H353 . 110.2 no
C33 . C36 . H361 . 109.9 no
C33 . C36 . H362 . 109.7 no
H361 . C36 . H362 . 109.5 no
C33 . C36 . H363 . 108.9 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C17 . C37 . C38 . 111.0(3) yes
C17 . C37 . C39 . 109.5(3) yes
C38 . C37 . C39 . 108.0(4) yes
C17 . C37 . C40 . 112.1(3) yes
C38 . C37 . C40 . 107.4(4) yes
C39 . C37 . C40 . 108.8(4) yes
C37 . C38 . H381 . 106.6 no
C37 . C38 . H382 . 111.2 no
H381 . C38 . H382 . 111.1 no
C37 . C38 . H383 . 108.5 no
H381 . C38 . H383 . 110.5 no
H382 . C38 . H383 . 108.9 no
C37 . C39 . H391 . 108.2 no
C37 . C39 . H392 . 109.1 no
H391 . C39 . H392 . 109.1 no
C37 . C39 . H393 . 108.9 no
H391 . C39 . H393 . 109.6 no
H392 . C39 . H393 . 111.8 no
C37 . C40 . H401 . 104.1 no
C37 . C40 . H402 . 111.8 no
H401 . C40 . H402 . 109.7 no
C37 . C40 . H403 . 112.9 no
H401 . C40 . H403 . 107.8 no
H402 . C40 . H403 . 110.2 no
C23 . C41 . C42 . 108.7(4) yes
C23 . C41 . C43 . 108.2(4) yes
C42 . C41 . C43 . 115.1(4) yes
C23 . C41 . C44 . 112.1(4) yes
C42 . C41 . C44 . 105.0(4) yes
C43 . C41 . C44 . 107.9(4) yes
C41 . C42 . H421 . 107.8 no
C41 . C42 . H422 . 110.2 no
H421 . C42 . H422 . 110.1 no
C41 . C42 . H423 . 108.7 no
H421 . C42 . H423 . 110.3 no
H422 . C42 . H423 . 109.7 no
C41 . C43 . H431 . 110.0 no
C41 . C43 . H432 . 110.8 no
H431 . C43 . H432 . 109.2 no
C41 . C43 . H433 . 110.2 no
H431 . C43 . H433 . 109.3 no
H432 . C43 . H433 . 107.3 no
C41 . C44 . H441 . 111.1 no
C41 . C44 . H442 . 112.1 no
H441 . C44 . H442 . 107.7 no
C41 . C44 . H443 . 110.4 no
H441 . C44 . H443 . 105.3 no
H442 . C44 . H443 . 110.0 no
C25 . O45 . C46 . 114.0(3) yes
O45 . C46 . C47 . 107.3(3) yes
O45 . C46 . H461 . 109.8 no
C47 . C46 . H461 . 111.0 no
O45 . C46 . H462 . 104.2 no
C47 . C46 . H462 . 113.9 no
H461 . C46 . H462 . 110.4 no
C46 . C47 . C48 . 111.8(4) yes
C46 . C47 . H471 . 110.6 no
C48 . C47 . H471 . 109.0 no
C46 . C47 . H472 . 109.6 no
C48 . C47 . H472 . 107.0 no
H471 . C47 . H472 . 108.6 no
C47 . C48 . H481 . 106.8 no
C47 . C48 . H482 . 112.5 no
H481 . C48 . H482 . 109.3 no
C47 . C48 . H483 . 108.0 no
H481 . C48 . H483 . 110.6 no
H482 . C48 . H483 . 109.6 no
C26 . O49 . H491 . 114.4 no
C27 . O50 . C51 . 114.5(3) yes
O50 . C51 . C52 . 108.4(3) yes
O50 . C51 . H511 . 108.4 no
C52 . C51 . H511 . 110.8 no
O50 . C51 . H512 . 110.6 no
C52 . C51 . H512 . 110.5 no
H511 . C51 . H512 . 108.2 no
C51 . C52 . C53 . 110.4(4) yes
C51 . C52 . H521 . 107.3 no
C53 . C52 . H521 . 109.0 no
C51 . C52 . H522 . 110.8 no
C53 . C52 . H522 . 105.4 no
H521 . C52 . H522 . 114.1 no
C52 . C53 . H531 . 110.7 no
C52 . C53 . H532 . 107.9 no
H531 . C53 . H532 . 107.5 no
C52 . C53 . H533 . 111.6 no
H531 . C53 . H533 . 109.0 no
H532 . C53 . H533 . 110.1 no
C28 . O54 . H541 . 101.3 no
S102 . C101 . C124 . 119.7(3) yes
S102 . C101 . C128 . 121.5(3) yes
C124 . C101 . C128 . 118.6(3) yes
C101 . S102 . C103 . 99.47(16) yes
S102 . C103 . C104 . 120.4(3) yes
S102 . C103 . C125 . 119.3(3) yes
C104 . C103 . C125 . 120.3(4) yes
C103 . C104 . C105 . 122.0(4) yes
C103 . C104 . H1041 . 119.6 no
C105 . C104 . H1041 . 118.5 no
C104 . C105 . C106 . 118.4(4) yes
C104 . C105 . C129 . 123.0(4) yes
C106 . C105 . C129 . 118.6(4) yes
C105 . C106 . C107 . 122.4(4) yes
C105 . C106 . H1061 . 118.5 no
C107 . C106 . H1061 . 119.0 no
C106 . C107 . C108 . 121.4(3) yes
C106 . C107 . C125 . 117.5(3) yes
C108 . C107 . C125 . 121.1(3) yes
C107 . C108 . C109 . 109.1(3) yes
C107 . C108 . H1081 . 111.1 no
C109 . C108 . H1081 . 109.9 no
C107 . C108 . H1082 . 108.0 no
C109 . C108 . H1082 . 110.0 no
H1081 . C108 . H1082 . 108.7 no
C108 . C109 . C110 . 121.5(3) yes
C108 . C109 . C126 . 120.4(3) yes
C110 . C109 . C126 . 118.0(3) yes
C109 . C110 . C111 . 123.3(3) yes
C109 . C110 . H1101 . 117.1 no
C111 . C110 . H1101 . 119.6 no
C110 . C111 . C112 . 117.1(3) yes
C110 . C111 . C133 . 122.8(4) yes
C112 . C111 . C133 . 120.0(4) yes
C111 . C112 . C113 . 121.8(3) yes
C111 . C112 . H1121 . 119.6 no
C113 . C112 . H1121 . 118.6 no
C112 . C113 . S114 . 118.0(3) yes
C112 . C113 . C126 . 121.2(3) yes
S114 . C113 . C126 . 120.8(3) yes
C113 . S114 . C115 . 101.07(16) yes
S114 . C115 . C116 . 119.9(3) yes
S114 . C115 . C127 . 119.9(3) yes
C116 . C115 . C127 . 120.2(3) yes
C115 . C116 . C117 . 120.9(4) yes
C115 . C116 . H1161 . 118.7 no
C117 . C116 . H1161 . 120.5 no
C116 . C117 . C118 . 116.9(3) yes
C116 . C117 . C137 . 121.1(4) yes
C118 . C117 . C137 . 121.9(4) yes
C117 . C118 . C119 . 122.7(4) yes
C117 . C118 . H1181 . 118.0 no
C119 . C118 . H1181 . 119.2 no
C118 . C119 . C120 . 117.6(3) yes
C118 . C119 . C127 . 119.1(4) yes
C120 . C119 . C127 . 123.3(3) yes
C119 . C120 . C121 . 110.3(3) yes
C119 . C120 . H1201 . 110.2 no
C121 . C120 . H1201 . 110.4 no
C119 . C120 . H1202 . 109.0 no
C121 . C120 . H1202 . 107.5 no
H1201 . C120 . H1202 . 109.4 no
C120 . C121 . C122 . 118.4(3) yes
C120 . C121 . C128 . 124.0(3) yes
C122 . C121 . C128 . 117.5(3) yes
C121 . C122 . C123 . 123.2(3) yes
C121 . C122 . H1221 . 119.8 no
C123 . C122 . H1221 . 117.0 no
C122 . C123 . C124 . 117.0(3) yes
C122 . C123 . C141 . 120.1(3) yes
C124 . C123 . C141 . 122.9(4) yes
C101 . C124 . C123 . 121.8(3) yes
C101 . C124 . H1241 . 117.6 no
C123 . C124 . H1241 . 120.6 no
C107 . C125 . C103 . 119.3(3) yes
C107 . C125 . O145 . 120.1(3) yes
C103 . C125 . O145 . 120.5(3) yes
C109 . C126 . C113 . 118.4(3) yes
C109 . C126 . O149 . 117.0(3) yes
C113 . C126 . O149 . 124.5(3) yes
C115 . C127 . C119 . 120.1(3) yes
C115 . C127 . O150 . 119.8(3) yes
C119 . C127 . O150 . 120.1(3) yes
C101 . C128 . C121 . 121.9(3) yes
C101 . C128 . O154 . 122.5(3) yes
C121 . C128 . O154 . 115.6(3) yes
C105 . C129 . C130 . 111.6(4) yes
C105 . C129 . C131 . 106.4(3) yes
C130 . C129 . C131 . 108.4(4) yes
C105 . C129 . C132 . 110.4(3) yes
C130 . C129 . C132 . 109.7(4) yes
C131 . C129 . C132 . 110.2(4) yes
C129 . C130 . H1301 . 113.5 no
C129 . C130 . H1302 . 107.4 no
H1301 . C130 . H1302 . 108.2 no
C129 . C130 . H1303 . 110.1 no
H1301 . C130 . H1303 . 108.8 no
H1302 . C130 . H1303 . 108.9 no
C129 . C131 . H1311 . 113.8 no
C129 . C131 . H1312 . 108.8 no
H1311 . C131 . H1312 . 108.6 no
C129 . C131 . H1313 . 108.5 no
H1311 . C131 . H1313 . 109.1 no
H1312 . C131 . H1313 . 107.8 no
C129 . C132 . H1321 . 111.0 no
C129 . C132 . H1322 . 111.6 no
H1321 . C132 . H1322 . 109.8 no
C129 . C132 . H1323 . 108.2 no
H1321 . C132 . H1323 . 107.7 no
H1322 . C132 . H1323 . 108.4 no
C111 . C133 . C134 . 111.0(4) yes
C111 . C133 . C135 . 108.5(4) yes
C134 . C133 . C135 . 109.2(4) yes
C111 . C133 . C136 . 112.6(4) yes
C134 . C133 . C136 . 109.8(4) yes
C135 . C133 . C136 . 105.5(5) yes
C133 . C134 . H1341 . 110.8 no
C133 . C134 . H1342 . 108.1 no
H1341 . C134 . H1342 . 110.8 no
C133 . C134 . H1343 . 108.6 no
H1341 . C134 . H1343 . 107.0 no
H1342 . C134 . H1343 . 111.6 no
C133 . C135 . H1351 . 110.0 no
C133 . C135 . H1352 . 112.4 no
H1351 . C135 . H1352 . 108.4 no
C133 . C135 . H1353 . 108.4 no
H1351 . C135 . H1353 . 110.3 no
H1352 . C135 . H1353 . 107.3 no
C133 . C136 . H1361 . 108.6 no
C133 . C136 . H1362 . 110.4 no
H1361 . C136 . H1362 . 111.9 no
C133 . C136 . H1363 . 106.9 no
H1361 . C136 . H1363 . 111.3 no
H1362 . C136 . H1363 . 107.7 no
C117 . C137 . C138 . 109.7(4) yes
C117 . C137 . C139 . 107.8(3) yes
C138 . C137 . C139 . 109.9(4) yes
C117 . C137 . C140 . 110.2(4) yes
C138 . C137 . C140 . 108.0(5) yes
C139 . C137 . C140 . 111.2(5) yes
C137 . C138 . H1381 . 106.2 no
C137 . C138 . H1382 . 110.9 no
H1381 . C138 . H1382 . 112.6 no
C137 . C138 . H1383 . 106.9 no
H1381 . C138 . H1383 . 110.0 no
H1382 . C138 . H1383 . 110.0 no
C137 . C139 . H1391 . 111.5 no
C137 . C139 . H1392 . 105.5 no
H1391 . C139 . H1392 . 110.8 no
C137 . C139 . H1393 . 111.1 no
H1391 . C139 . H1393 . 110.3 no
H1392 . C139 . H1393 . 107.4 no
C137 . C140 . H1401 . 107.0 no
C137 . C140 . H1402 . 107.5 no
H1401 . C140 . H1402 . 112.2 no
C137 . C140 . H1403 . 105.2 no
H1401 . C140 . H1403 . 111.8 no
H1402 . C140 . H1403 . 112.6 no
C123 . C141 . C142 . 110.7(4) yes
C123 . C141 . C143 . 107.9(4) yes
C142 . C141 . C143 . 101.1(5) yes
C123 . C141 . C144 . 111.5(4) yes
C142 . C141 . C144 . 110.6(5) yes
C143 . C141 . C144 . 114.5(5) yes
C141 . C142 . H1421 . 108.6 no
C141 . C142 . H1422 . 104.2 no
H1421 . C142 . H1422 . 111.4 no
C141 . C142 . H1423 . 110.3 no
H1421 . C142 . H1423 . 113.1 no
H1422 . C142 . H1423 . 108.8 no
C141 . C143 . H1431 . 108.0 no
C141 . C143 . H1432 . 106.4 no
H1431 . C143 . H1432 . 111.9 no
C141 . C143 . H1433 . 103.5 no
H1431 . C143 . H1433 . 111.4 no
H1432 . C143 . H1433 . 114.9 no
C141 . C144 . H1441 . 111.5 no
C141 . C144 . H1442 . 105.4 no
H1441 . C144 . H1442 . 112.5 no
C141 . C144 . H1443 . 108.9 no
H1441 . C144 . H1443 . 109.3 no
H1442 . C144 . H1443 . 109.1 no
C125 . O145 . C146 . 113.8(3) yes
O145 . C146 . C147 . 106.4(4) yes
O145 . C146 . H1461 . 108.3 no
C147 . C146 . H1461 . 112.1 no
O145 . C146 . H1462 . 111.4 no
C147 . C146 . H1462 . 111.1 no
H1461 . C146 . H1462 . 107.6 no
C146 . C147 . C148 . 109.2(6) yes
C146 . C147 . H1471 . 118.4 no
C148 . C147 . H1471 . 113.9 no
C146 . C147 . H1472 . 103.8 no
C148 . C147 . H1472 . 106.1 no
H1471 . C147 . H1472 . 103.9 no
C147 . C148 . H1481 . 109.6 no
C147 . C148 . H1482 . 107.4 no
H1481 . C148 . H1482 . 110.3 no
C147 . C148 . H1483 . 108.2 no
H1481 . C148 . H1483 . 111.4 no
H1482 . C148 . H1483 . 109.8 no
C126 . O149 . H1491 . 114.2 no
C127 . O150 . C151 . 116.3(3) yes
O150 . C151 . C152 . 107.6(3) yes
O150 . C151 . H1511 . 107.3 no
C152 . C151 . H1511 . 113.7 no
O150 . C151 . H1512 . 110.5 no
C152 . C151 . H1512 . 110.7 no
H1511 . C151 . H1512 . 106.9 no
C151 . C152 . C153 . 113.5(4) yes
C151 . C152 . H1521 . 106.6 no
C153 . C152 . H1521 . 107.7 no
C151 . C152 . H1522 . 112.2 no
C153 . C152 . H1522 . 110.9 no
H1521 . C152 . H1522 . 105.6 no
C152 . C153 . H1531 . 109.5 no
C152 . C153 . H1532 . 109.1 no
H1531 . C153 . H1532 . 107.4 no
C152 . C153 . H1533 . 109.6 no
H1531 . C153 . H1533 . 109.2 no
H1532 . C153 . H1533 . 112.0 no
C128 . O154 . H1541 . 110.1 no
S202 . C201 . C224 . 115.8(3) yes
S202 . C201 . C228 . 123.1(3) yes
C224 . C201 . C228 . 121.1(3) yes
C202 . C201 . C224 . 128.3(5) yes
C202 . C201 . C228 . 110.4(5) yes
C224 . C201 . C228 . 121.1(3) yes
C201 . S202 . C203 . 95.23(19) yes
C201 . C202 . C203 . 108.4(8) yes
C201 . C202 . H2021 . 110.0 no
C203 . C202 . H2021 . 111.6 no
C201 . C202 . H2022 . 110.4 no
C203 . C202 . H2022 . 107.6 no
H2021 . C202 . H2022 . 108.9 no
S202 . C203 . C204 . 117.4(3) yes
S202 . C203 . C225 . 122.6(3) yes
C204 . C203 . C225 . 119.9(4) yes
C202 . C203 . C204 . 124.6(5) yes
C202 . C203 . C225 . 115.0(5) yes
C204 . C203 . C225 . 119.9(4) yes
C203 . C204 . C205 . 121.3(4) yes
C203 . C204 . H2041 . 119.1 no
C205 . C204 . H2041 . 119.6 no
C204 . C205 . C206 . 118.7(4) yes
C204 . C205 . C229 . 118.6(4) yes
C206 . C205 . C229 . 122.6(4) yes
C205 . C206 . C207 . 121.7(4) yes
C205 . C206 . H2061 . 116.6 no
C207 . C206 . H2061 . 121.7 no
C206 . C207 . C208 . 119.1(5) yes
C206 . C207 . C225 . 119.0(4) yes
C208 . C207 . C225 . 121.3(5) yes
C206 . C207 . S208 . 118.3(3) yes
C206 . C207 . C225 . 119.0(4) yes
S208 . C207 . C225 . 122.4(3) yes
C207 . S208 . C209 . 93.8(2) yes
C207 . C208 . C209 . 116.8(6) yes
C207 . C208 . H2081 . 107.8 no
C209 . C208 . H2081 . 110.2 no
C207 . C208 . H2082 . 105.6 no
C209 . C208 . H2082 . 105.9 no
H2081 . C208 . H2082 . 110.4 no
C208 . C209 . C210 . 123.7(5) yes
C208 . C209 . C226 . 116.0(5) yes
C210 . C209 . C226 . 119.8(3) yes
S208 . C209 . C210 . 115.4(3) yes
S208 . C209 . C226 . 124.7(3) yes
C210 . C209 . C226 . 119.8(3) yes
C209 . C210 . C211 . 123.5(4) yes
C209 . C210 . H2101 . 117.8 no
C211 . C210 . H2101 . 118.7 no
C210 . C211 . C212 . 115.7(3) yes
C210 . C211 . C233 . 121.5(3) yes
C212 . C211 . C233 . 122.6(3) yes
C211 . C212 . C213 . 122.4(3) yes
C211 . C212 . H2121 . 121.0 no
C213 . C212 . H2121 . 116.5 no
C212 . C213 . S214 . 115.9(3) yes
C212 . C213 . C226 . 118.5(3) yes
S214 . C213 . C226 . 125.6(3) yes
C212 . C213 . C214 . 126.8(6) yes
C212 . C213 . C226 . 118.5(3) yes
C214 . C213 . C226 . 114.2(6) yes
C213 . S214 . C215 . 96.29(18) yes
C213 . C214 . C215 . 116.0(7) yes
C213 . C214 . H2141 . 105.8 no
C215 . C214 . H2141 . 101.8 no
C213 . C214 . H2142 . 113.3 no
C215 . C214 . H2142 . 108.8 no
H2141 . C214 . H2142 . 110.3 no
S214 . C215 . C216 . 117.9(3) yes
S214 . C215 . C227 . 123.1(3) yes
C216 . C215 . C227 . 118.9(4) yes
C214 . C215 . C216 . 120.6(5) yes
C214 . C215 . C227 . 118.9(6) yes
C216 . C215 . C227 . 118.9(4) yes
C215 . C216 . C217 . 123.1(4) yes
C215 . C216 . H2161 . 116.7 no
C217 . C216 . H2161 . 120.2 no
C216 . C217 . C218 . 115.3(4) yes
C216 . C217 . C237 . 122.2(4) yes
C218 . C217 . C237 . 122.5(4) yes
C217 . C218 . C219 . 123.2(4) yes
C217 . C218 . H2181 . 119.7 no
C219 . C218 . H2181 . 117.1 no
C218 . C219 . C220 . 122.6(5) yes
C218 . C219 . C227 . 120.0(4) yes
C220 . C219 . C227 . 116.7(5) yes
C218 . C219 . S220 . 119.6(3) yes
C218 . C219 . C227 . 120.0(4) yes
S220 . C219 . C227 . 119.9(3) yes
C219 . S220 . C221 . 93.1(2) yes
C219 . C220 . C221 . 116.0(6) yes
C219 . C220 . H2201 . 105.4 no
C221 . C220 . H2201 . 107.7 no
C219 . C220 . H2202 . 108.5 no
C221 . C220 . H2202 . 109.6 no
H2201 . C220 . H2202 . 109.5 no
C220 . C221 . C222 . 126.1(5) yes
C220 . C221 . C228 . 114.3(5) yes
C222 . C221 . C228 . 119.3(3) yes
S220 . C221 . C222 . 114.8(3) yes
S220 . C221 . C228 . 125.9(3) yes
C222 . C221 . C228 . 119.3(3) yes
C221 . C222 . C223 . 121.5(4) yes
C221 . C222 . H2221 . 119.2 no
C223 . C222 . H2221 . 119.4 no
C222 . C223 . C224 . 117.8(3) yes
C222 . C223 . C241 . 120.6(4) yes
C224 . C223 . C241 . 121.4(4) yes
C223 . C224 . C201 . 122.2(4) yes
C223 . C224 . H2241 . 118.5 no
C201 . C224 . H2241 . 119.1 no
C203 . C225 . C207 . 119.4(4) yes
C203 . C225 . O245 . 120.1(3) yes
C207 . C225 . O245 . 120.2(3) yes
C209 . C226 . C213 . 120.0(3) yes
C209 . C226 . O249 . 119.1(3) yes
C213 . C226 . O249 . 120.9(3) yes
C219 . C227 . C215 . 119.5(4) yes
C219 . C227 . O250 . 120.2(3) yes
C215 . C227 . O250 . 120.1(3) yes
C201 . C228 . C221 . 118.2(3) yes
C201 . C228 . O254 . 121.2(3) yes
C221 . C228 . O254 . 120.6(3) yes
C205 . C229 . C230 . 110.0(4) yes
C205 . C229 . C231 . 108.4(4) yes
C230 . C229 . C231 . 111.5(5) yes
C205 . C229 . C232 . 110.6(4) yes
C230 . C229 . C232 . 108.1(4) yes
C231 . C229 . C232 . 108.2(4) yes
C229 . C230 . H2301 . 107.5 no
C229 . C230 . H2302 . 107.4 no
H2301 . C230 . H2302 . 114.9 no
C229 . C230 . H2303 . 108.2 no
H2301 . C230 . H2303 . 109.2 no
H2302 . C230 . H2303 . 109.3 no
C229 . C231 . H2311 . 107.1 no
C229 . C231 . H2312 . 111.5 no
H2311 . C231 . H2312 . 108.9 no
C229 . C231 . H2313 . 110.0 no
H2311 . C231 . H2313 . 109.2 no
H2312 . C231 . H2313 . 110.0 no
C229 . C232 . H2321 . 110.7 no
C229 . C232 . H2322 . 105.4 no
H2321 . C232 . H2322 . 113.3 no
C229 . C232 . H2323 . 105.4 no
H2321 . C232 . H2323 . 110.1 no
H2322 . C232 . H2323 . 111.5 no
C211 . C233 . C234 . 109.1(3) yes
C211 . C233 . C235 . 109.1(3) yes
C234 . C233 . C235 . 113.0(4) yes
C211 . C233 . C236 . 110.7(3) yes
C234 . C233 . C236 . 108.9(4) yes
C235 . C233 . C236 . 106.0(3) yes
C233 . C234 . H2341 . 108.1 no
C233 . C234 . H2342 . 108.0 no
H2341 . C234 . H2342 . 110.8 no
C233 . C234 . H2343 . 107.8 no
H2341 . C234 . H2343 . 111.2 no
H2342 . C234 . H2343 . 110.9 no
C233 . C235 . H2351 . 108.6 no
C233 . C235 . H2352 . 111.3 no
H2351 . C235 . H2352 . 109.3 no
C233 . C235 . H2353 . 111.9 no
H2351 . C235 . H2353 . 106.6 no
H2352 . C235 . H2353 . 109.0 no
C233 . C236 . H2361 . 110.3 no
C233 . C236 . H2362 . 111.8 no
H2361 . C236 . H2362 . 111.1 no
C233 . C236 . H2363 . 108.8 no
H2361 . C236 . H2363 . 109.4 no
H2362 . C236 . H2363 . 105.2 no
C217 . C237 . C238 . 110.3(4) yes
C217 . C237 . C239 . 108.8(4) yes
C238 . C237 . C239 . 107.7(6) yes
C217 . C237 . C240 . 113.8(4) yes
C238 . C237 . C240 . 109.7(5) yes
C239 . C237 . C240 . 106.2(5) yes
C237 . C238 . H2381 . 108.6 no
C237 . C238 . H2382 . 109.4 no
H2381 . C238 . H2382 . 109.3 no
C237 . C238 . H2383 . 108.7 no
H2381 . C238 . H2383 . 107.5 no
H2382 . C238 . H2383 . 113.2 no
C237 . C239 . H2391 . 109.0 no
C237 . C239 . H2392 . 110.5 no
H2391 . C239 . H2392 . 111.5 no
C237 . C239 . H2393 . 107.9 no
H2391 . C239 . H2393 . 109.9 no
H2392 . C239 . H2393 . 108.0 no
C237 . C240 . H2401 . 106.1 no
C237 . C240 . H2402 . 109.7 no
H2401 . C240 . H2402 . 109.7 no
C237 . C240 . H2403 . 109.9 no
H2401 . C240 . H2403 . 107.4 no
H2402 . C240 . H2403 . 113.8 no
C223 . C241 . C242 . 106.9(4) yes
C223 . C241 . C243 . 112.1(4) yes
C242 . C241 . C243 . 105.4(4) yes
C223 . C241 . C244 . 112.1(4) yes
C242 . C241 . C244 . 111.4(4) yes
C243 . C241 . C244 . 108.8(4) yes
C241 . C242 . H2421 . 111.5 no
C241 . C242 . H2422 . 109.6 no
H2421 . C242 . H2422 . 110.0 no
C241 . C242 . H2423 . 111.7 no
H2421 . C242 . H2423 . 106.8 no
H2422 . C242 . H2423 . 107.2 no
C241 . C243 . H2431 . 107.1 no
C241 . C243 . H2432 . 110.9 no
H2431 . C243 . H2432 . 109.9 no
C241 . C243 . H2433 . 113.3 no
H2431 . C243 . H2433 . 107.6 no
H2432 . C243 . H2433 . 107.9 no
C241 . C244 . H2441 . 108.4 no
C241 . C244 . H2442 . 112.9 no
H2441 . C244 . H2442 . 111.3 no
C241 . C244 . H2443 . 109.3 no
H2441 . C244 . H2443 . 108.1 no
H2442 . C244 . H2443 . 106.7 no
C225 . O245 . C246 . 115.9(3) yes
O245 . C246 . C247 . 106.2(4) yes
O245 . C246 . H2461 . 105.8 no
C247 . C246 . H2461 . 104.2 no
O245 . C246 . H2462 . 113.1 no
C247 . C246 . H2462 . 118.7 no
H2461 . C246 . H2462 . 107.7 no
C246 . C247 . C248 . 116.4(6) yes
C246 . C247 . H2471 . 115.2 no
C248 . C247 . H2471 . 100.4 no
C246 . C247 . H2472 . 109.0 no
C248 . C247 . H2472 . 103.0 no
H2471 . C247 . H2472 . 112.1 no
C247 . C248 . H2481 . 104.6 no
C247 . C248 . H2482 . 108.2 no
H2481 . C248 . H2482 . 112.0 no
C247 . C248 . H2483 . 105.6 no
H2481 . C248 . H2483 . 109.5 no
H2482 . C248 . H2483 . 116.1 no
C226 . O249 . H2491 . 118.6 no
C227 . O250 . C251 . 114.9(3) yes
O250 . C251 . C252 . 107.0(4) yes
O250 . C251 . H2511 . 107.5 no
C252 . C251 . H2511 . 109.8 no
O250 . C251 . H2512 . 110.2 no
C252 . C251 . H2512 . 113.8 no
H2511 . C251 . H2512 . 108.3 no
C251 . C252 . C253 . 106.1(3) yes
C251 . C252 . H2521 . 110.1 no
C253 . C252 . H2521 . 106.9 no
C251 . C252 . H2522 . 110.5 no
C253 . C252 . H2522 . 112.0 no
H2521 . C252 . H2522 . 111.2 no
C252 . C253 . H2531 . 109.6 no
C252 . C253 . H2532 . 109.3 no
H2531 . C253 . H2532 . 110.0 no
C252 . C253 . H2533 . 109.1 no
H2531 . C253 . H2533 . 108.2 no
H2532 . C253 . H2533 . 110.6 no
C228 . O254 . H2541 . 98.6 no
Cl301 . C302 . Cl303 . 113.3(5) yes
Cl301 . C302 . H3021 . 106.8 no
Cl303 . C302 . H3021 . 107.8 no
Cl301 . C302 . H3022 . 109.2 no
Cl303 . C302 . H3022 . 109.6 no
H3021 . C302 . H3022 . 110.1 no
Cl304 . C305 . Cl305 . 116.6(3) yes
Cl304 . C305 . H3051 . 108.4 no
Cl305 . C305 . H3051 . 108.0 no
Cl304 . C305 . H3052 . 108.1 no
Cl305 . C305 . H3052 . 107.1 no
H3051 . C305 . H3052 . 108.4 no
Cl401 . C402 . Cl403 . 113.8(4) yes
Cl401 . C402 . H4021 . 109.2 no
Cl403 . C402 . H4021 . 108.9 no
Cl401 . C402 . H4022 . 107.8 no
Cl403 . C402 . H4022 . 107.7 no
H4021 . C402 . H4022 . 109.4 no
Cl404 . C405 . Cl405 . 109.2(3) yes
Cl404 . C405 . H4051 . 110.5 no
Cl405 . C405 . H4051 . 108.2 no
Cl404 . C405 . H4052 . 110.9 no
Cl405 . C405 . H4052 . 108.8 no
H4051 . C405 . H4052 . 109.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O49 . H491 . C27 . 149 0.83 2.56 3.298(7) yes
O49 . H491 . O50 . 169 0.83 1.95 2.773(7) yes
O54 . H541 . O45 . 136 0.80 2.12 2.747(7) yes
O149 . H1491 . C127 . 149 0.81 2.59 3.306(7) yes
O149 . H1491 . O150 . 169 0.81 1.95 2.742(7) yes
O154 . H1541 . O145 . 148 0.83 2.02 2.761(7) yes
O249 . H2491 . O250 . 160 0.79 2.27 3.027(7) yes
O254 . H2541 . C202 . 135 0.85 2.03 2.698(7) yes
O254 . H2541 . C203 . 137 0.85 2.59 3.263(7) yes
O254 . H2541 . O245 . 142 0.85 2.30 3.026(7) yes


