# 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 2018

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1844676'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-11-07 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          Twin
#--------------------------------------------------------------- 
# _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                   11.9033(13)
_cell_length_b                   13.7880(15)
_cell_length_c                   17.6831(18)
_cell_angle_alpha                89.772(3)
_cell_angle_beta                 81.452(3)
_cell_angle_gamma                68.198(3)
_cell_volume                     2660.5(5)

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

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'
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'
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'
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 = C40 H65 Cl3 O12 S4 
# Dc =      1.21 Fooo =   1032.00 Mu =     34.49 M =    972.57
# Found Formula = C50 H64.00 Cl3 O12 S4 
# Dc =      1.36 FOOO =   1150.00 Mu =     35.17 M =   1091.67

_chemical_formula_sum            'C50 H64 Cl3 O12 S4'
_chemical_formula_moiety         'C49 H63 O12 S4, C H Cl3'
_chemical_compound_source        ?
_chemical_formula_weight         1091.67


_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      3
_cell_measurement_theta_max      72
_cell_measurement_temperature    180

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.199
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_max          0.339

_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1150
_exptl_absorpt_coefficient_mu    3.517

# Sheldrick geometric approximatio 0.45 0.50 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.50
_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       ω/2θ

# 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        'USER DEFINED DATA REDUCTION'
_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      180
_diffrn_reflns_number            77043
_reflns_number_total             9726
_diffrn_reflns_av_R_equivalents  0.064
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9726 
# Theoretical number of reflections is about 19487 


_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         68.238
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        68.238
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   3.29
_oxford_diffrn_Wilson_scale      170.30

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

_refine_diff_density_min         -0.94
_refine_diff_density_max         0.81


# 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         9724
_refine_ls_number_restraints     51
_refine_ls_number_parameters     661
_oxford_refine_ls_R_factor_ref   0.0800
_refine_ls_wR_factor_ref         0.2211
_refine_ls_goodness_of_fit_ref   0.9918
_refine_ls_shift/su_max          0.0051676
_refine_ls_shift/su_mean         0.0002393


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9724
_refine_ls_R_factor_all          0.0800
_refine_ls_wR_factor_all         0.2211

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8874
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_gt          0.2176

# 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 .


_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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.13P)² + 4.92P] 
 ,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
C100 C -0.0422(9) 0.7078(7) -0.0385(4) 0.1019 1.0000 Uani . . . . . .
Cl101 Cl 0.1204(2) 0.6381(2) -0.06327(11) 0.1152 1.0000 Uani . U . . . .
Cl102 Cl -0.0583(12) 0.8169(5) -0.0789(5) 0.1460 0.410(9) Uani . U P 1 2 .
Cl103 Cl -0.1220(9) 0.6449(9) -0.0696(7) 0.1546 0.410(9) Uani . U P 1 2 .
Cl202 Cl -0.1117(5) 0.7810(7) -0.1154(4) 0.1543 0.590(9) Uani . U P 1 1 .
Cl203 Cl -0.1150(4) 0.6217(3) -0.0162(3) 0.1056 0.590(9) Uani . U P 1 1 .
C1 C -0.0613(3) 0.8868(3) 0.3969(2) 0.0307 1.0000 Uani . . . . . .
S2 S -0.07781(8) 0.88182(7) 0.49885(5) 0.0321 1.0000 Uani . . . . . .
C3 C 0.0716(3) 0.8092(3) 0.5151(2) 0.0316 1.0000 Uani . . . . . .
C4 C 0.0847(4) 0.7783(3) 0.5889(2) 0.0355 1.0000 Uani . . . . . .
C5 C 0.1986(4) 0.7240(3) 0.6095(2) 0.0344 1.0000 Uani . . . . . .
C6 C 0.3002(4) 0.6969(3) 0.5512(2) 0.0335 1.0000 Uani . . . . . .
C7 C 0.2881(3) 0.7274(3) 0.4773(2) 0.0296 1.0000 Uani . . . . . .
S8 S 0.42247(8) 0.68518(7) 0.40658(5) 0.0305 1.0000 Uani . . . . . .
C9 C 0.3877(3) 0.6039(3) 0.3432(2) 0.0289 1.0000 Uani . . . . . .
C10 C 0.3416(3) 0.5336(3) 0.3797(2) 0.0325 1.0000 Uani . . . . . .
C11 C 0.3084(4) 0.4651(3) 0.3391(2) 0.0361 1.0000 Uani . . . . . .
C12 C 0.3227(4) 0.4705(3) 0.2597(2) 0.0356 1.0000 Uani . . . . . .
C13 C 0.3707(3) 0.5387(3) 0.2229(2) 0.0318 1.0000 Uani . . . . . .
S14 S 0.39484(9) 0.53172(7) 0.12058(5) 0.0363 1.0000 Uani . . . . . .
C15 C 0.3212(4) 0.6596(3) 0.0912(2) 0.0344 1.0000 Uani . . . . . .
C16 C 0.3875(4) 0.7000(3) 0.0382(2) 0.0352 1.0000 Uani . . . . . .
C17 C 0.3351(4) 0.8004(3) 0.0120(2) 0.0377 1.0000 Uani . . . . . .
C18 C 0.2144(4) 0.8593(3) 0.0440(2) 0.0403 1.0000 Uani . . . . . .
C19 C 0.1480(4) 0.8183(3) 0.0969(2) 0.0392 1.0000 Uani . . . . . .
S20 S -0.00143(10) 0.90533(9) 0.13743(6) 0.0462 1.0000 Uani . . . . . .
C21 C -0.0150(4) 0.8967(3) 0.2388(2) 0.0374 1.0000 Uani . . . . . .
C22 C 0.0819(3) 0.8741(3) 0.2787(2) 0.0329 1.0000 Uani . . . . . .
C23 C 0.0585(3) 0.8607(3) 0.3577(2) 0.0290 1.0000 Uani . . . . . .
C24 C -0.1619(4) 0.9188(3) 0.3557(2) 0.0367 1.0000 Uani . . . . . .
C25 C 0.1968(4) 0.7169(3) 0.1201(2) 0.0369 1.0000 Uani . . . . . .
C26 C 0.4067(3) 0.6066(3) 0.2634(2) 0.0297 1.0000 Uani . . . . . .
C27 C 0.1727(3) 0.7869(3) 0.4585(2) 0.0286 1.0000 Uani . . . . . .
C28 C -0.1328(4) 0.9174(3) 0.2769(2) 0.0399 1.0000 Uani . . . . . .
O29 O -0.0095(3) 1.0089(3) 0.12055(19) 0.0622 1.0000 Uani . . . . . .
O30 O -0.0910(3) 0.8700(3) 0.1139(2) 0.0653 1.0000 Uani . . . . . .
O31 O -0.1153(3) 0.9846(2) 0.53331(17) 0.0426 1.0000 Uani . . . . . .
O32 O -0.1498(3) 0.8215(3) 0.52528(18) 0.0464 1.0000 Uani . . . . . .
O33 O 0.4347(3) 0.7735(2) 0.36944(16) 0.0384 1.0000 Uani . . . . . .
O34 O 0.5207(3) 0.6182(2) 0.44350(16) 0.0420 1.0000 Uani . . . . . .
O35 O 0.5241(3) 0.5012(2) 0.09427(16) 0.0442 1.0000 Uani . . . . . .
O36 O 0.3346(3) 0.4670(2) 0.09750(17) 0.0496 1.0000 Uani . . . . . .
C37 C 0.2615(4) 0.3861(3) 0.3808(3) 0.0439 1.0000 Uani . . . . . .
C38 C 0.3694(6) 0.2847(4) 0.3835(4) 0.0727 1.0000 Uani . . . . . .
C39 C 0.2024(7) 0.4250(5) 0.4644(4) 0.0810 1.0000 Uani . . . . . .
C40 C 0.1703(8) 0.3640(7) 0.3405(5) 0.1062 1.0000 Uani . . . . . .
C41 C 0.2097(4) 0.6935(3) 0.6921(2) 0.0402 1.0000 Uani . . . . . .
C42 C 0.1500(8) 0.6145(6) 0.7111(4) 0.0860 1.0000 Uani . . . . . .
C43 C 0.1456(6) 0.7931(5) 0.7458(3) 0.0648 1.0000 Uani . . . . . .
C44 C 0.3418(5) 0.6485(4) 0.7057(3) 0.0552 1.0000 Uani . . . . . .
C45 C -0.2993(4) 0.9487(4) 0.3889(3) 0.0431 1.0000 Uani . . . . . .
C46 C -0.3804(5) 1.0064(5) 0.3295(3) 0.0674 1.0000 Uani . . . . . .
C47 C -0.3256(4) 0.8486(4) 0.4051(3) 0.0573 1.0000 Uani . . . . . .
C48 C -0.3423(4) 1.0230(4) 0.4609(3) 0.0534 1.0000 Uani . . . . . .
O49 O 0.1971(3) 0.8550(2) 0.24321(15) 0.0399 1.0000 Uani . . . . . .
C50 C 0.2557(5) 0.9237(4) 0.2675(3) 0.0542 1.0000 Uani . . . . . .
C51 C 0.2433(8) 1.0103(6) 0.2157(4) 0.0810 1.0000 Uani . . . . . .
C52 C 0.3068(10) 1.0784(6) 0.2420(5) 0.1052 1.0000 Uani . . . . . .
C53 C 0.4067(4) 0.8427(3) -0.0502(2) 0.0441 1.0000 Uani . . . . . .
C54 C 0.5428(5) 0.8012(4) -0.0436(4) 0.0622 1.0000 Uani . . . . . .
C55 C 0.3604(6) 0.9613(4) -0.0443(4) 0.0765 1.0000 Uani . . . . . .
C56 C 0.3925(8) 0.8056(7) -0.1276(3) 0.0944 1.0000 Uani . . . . . .
O57 O 0.1347(3) 0.6761(2) 0.17399(17) 0.0443 1.0000 Uani . . . . . .
C58 C 0.0573(5) 0.6287(5) 0.1450(3) 0.0614 1.0000 Uani . . . . . .
C59 C 0.0148(5) 0.5698(5) 0.2073(4) 0.0653 1.0000 Uani . . . . . .
C60 C -0.0518(9) 0.6364(6) 0.2799(5) 0.1074 1.0000 Uani . . . . . .
O61 O 0.4566(3) 0.6694(2) 0.22405(15) 0.0383 1.0000 Uani . . . . . .
C62 C 0.5900(5) 0.6323(5) 0.2187(3) 0.0586 1.0000 Uani D . . . . .
C63 C 0.6504(7) 0.6753(6) 0.1553(4) 0.0572 0.755(11) Uani D U P 2 1 .
C64 C 0.6070(9) 0.7883(7) 0.1696(5) 0.0771 0.755(11) Uani D U P 2 1 .
C163 C 0.587(2) 0.7362(14) 0.1845(16) 0.0662 0.245(11) Uani D U P 2 2 .
C164 C 0.719(2) 0.734(2) 0.1587(16) 0.0707 0.245(11) Uani D U P 2 2 .
O55 O 0.1663(2) 0.8173(2) 0.38631(14) 0.0308 1.0000 Uani . . . . . .
H101 H 0.3352 0.5322 0.4323 0.0392 1.0000 Uiso R . . . . .
H381 H 0.3419 0.2343 0.4086 0.1110 1.0000 Uiso R . . . . .
H383 H 0.4266 0.2962 0.4109 0.1108 1.0000 Uiso R . . . . .
H382 H 0.4090 0.2579 0.3326 0.1108 1.0000 Uiso R . . . . .
H401 H 0.1559 0.3043 0.3608 0.1639 1.0000 Uiso R . . . . .
H403 H 0.0949 0.4243 0.3481 0.1642 1.0000 Uiso R . . . . .
H402 H 0.2007 0.3500 0.2863 0.1638 1.0000 Uiso R . . . . .
H392 H 0.1612 0.3807 0.4859 0.1199 1.0000 Uiso R . . . . .
H393 H 0.2647 0.4234 0.4942 0.1202 1.0000 Uiso R . . . . .
H391 H 0.1422 0.4954 0.4656 0.1197 1.0000 Uiso R . . . . .
H121 H 0.3010 0.4275 0.2306 0.0414 1.0000 Uiso R . . . . .
H622 H 0.6163 0.6320 0.2676 0.0697 1.0000 Uiso R . . . . .
H621 H 0.6263 0.5621 0.1951 0.0701 1.0000 Uiso R . . . . .
H161 H 0.4689 0.6585 0.0193 0.0422 1.0000 Uiso R . . . . .
H551 H 0.4188 0.9839 -0.0743 0.1157 1.0000 Uiso R . . . . .
H553 H 0.3495 0.9858 0.0081 0.1162 1.0000 Uiso R . . . . .
H552 H 0.2835 0.9892 -0.0638 0.1160 1.0000 Uiso R . . . . .
H562 H 0.4492 0.8186 -0.1669 0.1421 1.0000 Uiso R . . . . .
H561 H 0.3107 0.8447 -0.1375 0.1419 1.0000 Uiso R . . . . .
H563 H 0.4075 0.7320 -0.1297 0.1421 1.0000 Uiso R . . . . .
H543 H 0.5831 0.8364 -0.0780 0.0927 1.0000 Uiso R . . . . .
H542 H 0.5513 0.8145 0.0082 0.0932 1.0000 Uiso R . . . . .
H541 H 0.5781 0.7268 -0.0569 0.0927 1.0000 Uiso R . . . . .
H181 H 0.1780 0.9269 0.0294 0.0480 1.0000 Uiso R . . . . .
H581 H -0.0152 0.6847 0.1305 0.0739 1.0000 Uiso R . . . . .
H582 H 0.1037 0.5812 0.1006 0.0741 1.0000 Uiso R . . . . .
H592 H 0.0868 0.5140 0.2205 0.0790 1.0000 Uiso R . . . . .
H591 H -0.0391 0.5397 0.1885 0.0792 1.0000 Uiso R . . . . .
H601 H -0.0835 0.5968 0.3158 0.1618 1.0000 Uiso R . . . . .
H603 H 0.0034 0.6583 0.3029 0.1618 1.0000 Uiso R . . . . .
H281 H -0.1974 0.9321 0.2474 0.0478 1.0000 Uiso R . . . . .
H41 H 0.0141 0.7957 0.6252 0.0433 1.0000 Uiso R . . . . .
H421 H 0.1612 0.5924 0.7620 0.1276 1.0000 Uiso R . . . . .
H422 H 0.0636 0.6457 0.7088 0.1278 1.0000 Uiso R . . . . .
H423 H 0.1879 0.5532 0.6759 0.1277 1.0000 Uiso R . . . . .
H431 H 0.1548 0.7747 0.7980 0.0978 1.0000 Uiso R . . . . .
H432 H 0.1816 0.8452 0.7310 0.0981 1.0000 Uiso R . . . . .
H433 H 0.0586 0.8217 0.7427 0.0979 1.0000 Uiso R . . . . .
H441 H 0.3458 0.6369 0.7586 0.0828 1.0000 Uiso R . . . . .
H442 H 0.3819 0.6956 0.6885 0.0829 1.0000 Uiso R . . . . .
H443 H 0.3824 0.5828 0.6768 0.0828 1.0000 Uiso R . . . . .
H61 H 0.3788 0.6568 0.5616 0.0400 1.0000 Uiso R . . . . .
H501 H 0.2200 0.9512 0.3191 0.0651 1.0000 Uiso R . . . . .
H502 H 0.3429 0.8823 0.2668 0.0653 1.0000 Uiso R . . . . .
H512 H 0.1564 1.0516 0.2147 0.0972 1.0000 Uiso R . . . . .
H511 H 0.2829 0.9818 0.1641 0.0972 1.0000 Uiso R . . . . .
H523 H 0.2884 1.1395 0.2124 0.1610 1.0000 Uiso R . . . . .
H522 H 0.2769 1.1000 0.2957 0.1608 1.0000 Uiso R . . . . .
H521 H 0.3942 1.0394 0.2344 0.1608 1.0000 Uiso R . . . . .
H482 H -0.4316 1.0543 0.4694 0.0808 1.0000 Uiso R . . . . .
H481 H -0.3110 1.0782 0.4534 0.0809 1.0000 Uiso R . . . . .
H483 H -0.3152 0.9860 0.5060 0.0806 1.0000 Uiso R . . . . .
H472 H -0.4116 0.8664 0.4209 0.0856 1.0000 Uiso R . . . . .
H473 H -0.2823 0.8136 0.4450 0.0858 1.0000 Uiso R . . . . .
H471 H -0.2991 0.8038 0.3591 0.0858 1.0000 Uiso R . . . . .
H462 H -0.4628 1.0376 0.3556 0.1020 1.0000 Uiso R . . . . .
H461 H -0.3542 1.0600 0.3079 0.1020 1.0000 Uiso R . . . . .
H463 H -0.3796 0.9574 0.2906 0.1018 1.0000 Uiso R . . . . .
H1002 H -0.0652 0.7214 0.0172 0.1200 0.410(9) Uiso R . P 1 2 .
H1001 H -0.0591 0.7564 0.0063 0.1200 0.590(9) Uiso R . P 1 1 .
H631 H 0.7391 0.6451 0.1536 0.0692 0.755(11) Uiso R . P 2 1 .
H632 H 0.6312 0.6581 0.1067 0.0689 0.755(11) Uiso R . P 2 1 .
H641 H 0.6625 0.8135 0.1371 0.1159 0.755(11) Uiso R . P 2 1 .
H642 H 0.6062 0.8042 0.2224 0.1161 0.755(11) Uiso R . P 2 1 .
H643 H 0.5257 0.8200 0.1570 0.1158 0.755(11) Uiso R . P 2 1 .
H1631 H 0.5425 0.7939 0.2220 0.0811 0.245(11) Uiso R . P 2 2 .
H1632 H 0.5461 0.7467 0.1397 0.0810 0.245(11) Uiso R . P 2 2 .
H1641 H 0.7604 0.7237 0.2017 0.0853 0.245(11) Uiso R . P 2 2 .
H1642 H 0.7141 0.7983 0.1374 0.0853 0.245(11) Uiso R . P 2 2 .
H1643 H 0.7618 0.6781 0.1213 0.0853 0.245(11) Uiso R . P 2 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12524(9)

loop_
_oxford_twin_element_scale_factors
0.748(3)
0.252(3)
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
C100 . Cl101 . 1.798(10) yes
C100 . Cl202 . 1.804(10) yes
C100 . Cl203 . 1.725(9) yes
C100 . H1001 . 0.987 no
C100 . Cl101 . 1.798(10) yes
C100 . Cl102 . 1.621(11) yes
C100 . Cl103 . 1.652(13) yes
C100 . H1002 . 0.982 no
C1 . S2 . 1.787(4) yes
C1 . C23 . 1.405(5) yes
C1 . C24 . 1.424(6) yes
S2 . C3 . 1.753(4) yes
S2 . O31 . 1.426(3) yes
S2 . O32 . 1.433(3) yes
C3 . C4 . 1.385(5) yes
C3 . C27 . 1.384(5) yes
C4 . C5 . 1.387(6) yes
C4 . H41 . 0.932 no
C5 . C6 . 1.401(5) yes
C5 . C41 . 1.529(5) yes
C6 . C7 . 1.383(5) yes
C6 . H61 . 0.939 no
C7 . S8 . 1.784(4) yes
C7 . C27 . 1.402(5) yes
S8 . C9 . 1.782(4) yes
S8 . O33 . 1.425(3) yes
S8 . O34 . 1.437(3) yes
C9 . C10 . 1.394(5) yes
C9 . C26 . 1.397(5) yes
C10 . C11 . 1.389(6) yes
C10 . H101 . 0.923 no
C11 . C12 . 1.395(6) yes
C11 . C37 . 1.538(5) yes
C12 . C13 . 1.385(5) yes
C12 . H121 . 0.916 no
C13 . S14 . 1.786(4) yes
C13 . C26 . 1.403(5) yes
S14 . C15 . 1.768(4) yes
S14 . O35 . 1.438(3) yes
S14 . O36 . 1.429(3) yes
C15 . C16 . 1.383(6) yes
C15 . C25 . 1.410(6) yes
C16 . C17 . 1.400(6) yes
C16 . H161 . 0.933 no
C17 . C18 . 1.392(6) yes
C17 . C53 . 1.536(6) yes
C18 . C19 . 1.389(6) yes
C18 . H181 . 0.924 no
C19 . S20 . 1.778(4) yes
C19 . C25 . 1.387(6) yes
S20 . C21 . 1.783(4) yes
S20 . O29 . 1.429(4) yes
S20 . O30 . 1.438(4) yes
C21 . C22 . 1.378(6) yes
C21 . C28 . 1.388(6) yes
C22 . C23 . 1.409(5) yes
C22 . O49 . 1.350(5) yes
C23 . O55 . 1.371(4) yes
C24 . C28 . 1.382(6) yes
C24 . C45 . 1.551(5) yes
C25 . O57 . 1.365(5) yes
C26 . O61 . 1.357(4) yes
C27 . O55 . 1.346(4) yes
C28 . H281 . 0.952 no
C37 . C38 . 1.514(7) yes
C37 . C39 . 1.543(8) yes
C37 . C40 . 1.502(7) yes
C38 . H381 . 0.954 no
C38 . H383 . 0.949 no
C38 . H382 . 0.957 no
C39 . H392 . 0.961 no
C39 . H393 . 0.966 no
C39 . H391 . 0.968 no
C40 . H401 . 0.961 no
C40 . H403 . 0.962 no
C40 . H402 . 0.967 no
C41 . C42 . 1.519(7) yes
C41 . C43 . 1.544(7) yes
C41 . C44 . 1.516(6) yes
C42 . H421 . 0.962 no
C42 . H422 . 0.963 no
C42 . H423 . 0.971 no
C43 . H431 . 0.966 no
C43 . H432 . 0.981 no
C43 . H433 . 0.972 no
C44 . H441 . 0.954 no
C44 . H442 . 0.963 no
C44 . H443 . 0.959 no
C45 . C46 . 1.547(7) yes
C45 . C47 . 1.541(7) yes
C45 . C48 . 1.536(6) yes
C46 . H462 . 0.956 no
C46 . H461 . 0.959 no
C46 . H463 . 0.963 no
C47 . H472 . 0.957 no
C47 . H473 . 0.957 no
C47 . H471 . 0.962 no
C48 . H482 . 0.976 no
C48 . H481 . 0.964 no
C48 . H483 . 0.975 no
O49 . C50 . 1.467(6) yes
C50 . C51 . 1.479(8) yes
C50 . H501 . 0.961 no
C50 . H502 . 0.980 no
C51 . C52 . 1.517(10) yes
C51 . H512 . 0.981 no
C51 . H511 . 0.974 no
C52 . H523 . 0.962 no
C52 . H522 . 0.970 no
C52 . H521 . 0.966 no
C53 . C54 . 1.527(7) yes
C53 . C55 . 1.519(7) yes
C53 . C56 . 1.517(7) yes
C54 . H543 . 0.958 no
C54 . H542 . 0.963 no
C54 . H541 . 0.967 no
C55 . H551 . 0.955 no
C55 . H553 . 0.961 no
C55 . H552 . 0.968 no
C56 . H562 . 0.958 no
C56 . H561 . 0.964 no
C56 . H563 . 0.963 no
O57 . C58 . 1.460(6) yes
C58 . C59 . 1.503(8) yes
C58 . H581 . 0.987 no
C58 . H582 . 0.978 no
C59 . C60 . 1.512(10) yes
C59 . H592 . 0.974 no
C59 . H591 . 0.979 no
C60 . H601 . 0.959 no
C60 . H603 . 0.958 no
O61 . C62 . 1.464(6) yes
C62 . C63 . 1.483(8) yes
C62 . H622 . 0.963 no
C62 . H621 . 0.967 no
C62 . C163 . 1.545(10) yes
C62 . H622 . 0.963 no
C62 . H621 . 0.967 no
C63 . C64 . 1.457(12) yes
C63 . H631 . 0.977 no
C63 . H632 . 0.973 no
C64 . H641 . 0.972 no
C64 . H642 . 0.958 no
C64 . H643 . 0.962 no
C163 . C164 . 1.55(3) yes
C163 . H1631 . 0.970 no
C163 . H1632 . 0.973 no
C164 . H1641 . 0.950 no
C164 . H1642 . 0.950 no
C164 . H1643 . 0.950 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
Cl101 . C100 . Cl202 . 113.4(4) yes
Cl101 . C100 . Cl203 . 110.4(5) yes
Cl202 . C100 . Cl203 . 105.7(6) yes
Cl101 . C100 . H1001 . 109.4 no
Cl202 . C100 . H1001 . 108.8 no
Cl203 . C100 . H1001 . 108.9 no
Cl101 . C100 . Cl102 . 100.9(6) yes
Cl101 . C100 . Cl103 . 112.6(6) yes
Cl102 . C100 . Cl103 . 113.9(8) yes
Cl101 . C100 . H1002 . 110.3 no
Cl102 . C100 . H1002 . 109.4 no
Cl103 . C100 . H1002 . 109.6 no
S2 . C1 . C23 . 116.4(3) yes
S2 . C1 . C24 . 123.6(3) yes
C23 . C1 . C24 . 120.0(3) yes
C1 . S2 . C3 . 103.37(17) yes
C1 . S2 . O31 . 109.96(18) yes
C3 . S2 . O31 . 108.51(18) yes
C1 . S2 . O32 . 110.58(18) yes
C3 . S2 . O32 . 106.27(18) yes
O31 . S2 . O32 . 117.16(19) yes
S2 . C3 . C4 . 116.6(3) yes
S2 . C3 . C27 . 122.4(3) yes
C4 . C3 . C27 . 120.9(4) yes
C3 . C4 . C5 . 122.0(4) yes
C3 . C4 . H41 . 117.9 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . C6 . 116.9(3) yes
C4 . C5 . C41 . 120.5(3) yes
C6 . C5 . C41 . 122.6(4) yes
C5 . C6 . C7 . 121.5(4) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 118.2 no
C6 . C7 . S8 . 118.0(3) yes
C6 . C7 . C27 . 120.7(3) yes
S8 . C7 . C27 . 121.4(3) yes
C7 . S8 . C9 . 101.53(16) yes
C7 . S8 . O33 . 109.50(17) yes
C9 . S8 . O33 . 111.27(17) yes
C7 . S8 . O34 . 106.57(17) yes
C9 . S8 . O34 . 107.21(18) yes
O33 . S8 . O34 . 119.22(18) yes
S8 . C9 . C10 . 114.3(3) yes
S8 . C9 . C26 . 124.3(3) yes
C10 . C9 . C26 . 121.4(3) yes
C9 . C10 . C11 . 122.0(3) yes
C9 . C10 . H101 . 118.1 no
C11 . C10 . H101 . 119.9 no
C10 . C11 . C12 . 116.6(3) yes
C10 . C11 . C37 . 120.8(4) yes
C12 . C11 . C37 . 122.6(4) yes
C11 . C12 . C13 . 121.7(4) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 118.5 no
C12 . C13 . S14 . 117.5(3) yes
C12 . C13 . C26 . 121.9(3) yes
S14 . C13 . C26 . 120.5(3) yes
C13 . S14 . C15 . 107.31(17) yes
C13 . S14 . O35 . 108.00(18) yes
C15 . S14 . O35 . 107.50(18) yes
C13 . S14 . O36 . 106.62(19) yes
C15 . S14 . O36 . 108.56(19) yes
O35 . S14 . O36 . 118.38(19) yes
S14 . C15 . C16 . 118.5(3) yes
S14 . C15 . C25 . 120.0(3) yes
C16 . C15 . C25 . 121.5(4) yes
C15 . C16 . C17 . 121.7(4) yes
C15 . C16 . H161 . 118.7 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C18 . 116.8(4) yes
C16 . C17 . C53 . 121.5(4) yes
C18 . C17 . C53 . 121.6(4) yes
C17 . C18 . C19 . 121.3(4) yes
C17 . C18 . H181 . 119.1 no
C19 . C18 . H181 . 119.6 no
C18 . C19 . S20 . 116.2(3) yes
C18 . C19 . C25 . 122.4(4) yes
S20 . C19 . C25 . 121.3(3) yes
C19 . S20 . C21 . 107.51(19) yes
C19 . S20 . O29 . 107.3(2) yes
C21 . S20 . O29 . 107.8(2) yes
C19 . S20 . O30 . 109.5(2) yes
C21 . S20 . O30 . 106.2(2) yes
O29 . S20 . O30 . 118.1(2) yes
S20 . C21 . C22 . 123.9(3) yes
S20 . C21 . C28 . 115.3(3) yes
C22 . C21 . C28 . 120.8(4) yes
C21 . C22 . C23 . 117.1(3) yes
C21 . C22 . O49 . 122.0(3) yes
C23 . C22 . O49 . 120.6(3) yes
C22 . C23 . C1 . 121.6(3) yes
C22 . C23 . O55 . 110.5(3) yes
C1 . C23 . O55 . 127.9(3) yes
C1 . C24 . C28 . 116.1(3) yes
C1 . C24 . C45 . 127.1(4) yes
C28 . C24 . C45 . 116.7(4) yes
C15 . C25 . C19 . 116.2(4) yes
C15 . C25 . O57 . 120.1(4) yes
C19 . C25 . O57 . 123.4(4) yes
C13 . C26 . C9 . 116.3(3) yes
C13 . C26 . O61 . 119.2(3) yes
C9 . C26 . O61 . 124.6(3) yes
C7 . C27 . C3 . 117.9(3) yes
C7 . C27 . O55 . 118.3(3) yes
C3 . C27 . O55 . 123.8(3) yes
C21 . C28 . C24 . 123.5(4) yes
C21 . C28 . H281 . 118.4 no
C24 . C28 . H281 . 118.0 no
C11 . C37 . C38 . 108.6(4) yes
C11 . C37 . C39 . 111.4(4) yes
C38 . C37 . C39 . 107.2(5) yes
C11 . C37 . C40 . 111.8(4) yes
C38 . C37 . C40 . 108.6(5) yes
C39 . C37 . C40 . 109.1(6) yes
C37 . C38 . H381 . 109.8 no
C37 . C38 . H383 . 110.0 no
H381 . C38 . H383 . 108.9 no
C37 . C38 . H382 . 109.9 no
H381 . C38 . H382 . 109.0 no
H383 . C38 . H382 . 109.1 no
C37 . C39 . H392 . 109.3 no
C37 . C39 . H393 . 109.9 no
H392 . C39 . H393 . 109.6 no
C37 . C39 . H391 . 109.8 no
H392 . C39 . H391 . 108.1 no
H393 . C39 . H391 . 110.0 no
C37 . C40 . H401 . 110.0 no
C37 . C40 . H403 . 108.6 no
H401 . C40 . H403 . 109.7 no
C37 . C40 . H402 . 110.4 no
H401 . C40 . H402 . 108.8 no
H403 . C40 . H402 . 109.3 no
C5 . C41 . C42 . 109.0(4) yes
C5 . C41 . C43 . 108.7(4) yes
C42 . C41 . C43 . 110.7(5) yes
C5 . C41 . C44 . 112.4(3) yes
C42 . C41 . C44 . 109.8(5) yes
C43 . C41 . C44 . 106.2(4) yes
C41 . C42 . H421 . 108.9 no
C41 . C42 . H422 . 110.2 no
H421 . C42 . H422 . 109.1 no
C41 . C42 . H423 . 110.8 no
H421 . C42 . H423 . 108.0 no
H422 . C42 . H423 . 109.8 no
C41 . C43 . H431 . 109.0 no
C41 . C43 . H432 . 109.9 no
H431 . C43 . H432 . 110.4 no
C41 . C43 . H433 . 109.5 no
H431 . C43 . H433 . 108.1 no
H432 . C43 . H433 . 109.8 no
C41 . C44 . H441 . 110.8 no
C41 . C44 . H442 . 109.6 no
H441 . C44 . H442 . 110.1 no
C41 . C44 . H443 . 108.4 no
H441 . C44 . H443 . 108.7 no
H442 . C44 . H443 . 109.3 no
C24 . C45 . C46 . 110.2(4) yes
C24 . C45 . C47 . 109.6(4) yes
C46 . C45 . C47 . 106.6(4) yes
C24 . C45 . C48 . 113.7(4) yes
C46 . C45 . C48 . 105.9(4) yes
C47 . C45 . C48 . 110.7(4) yes
C45 . C46 . H462 . 107.6 no
C45 . C46 . H461 . 110.5 no
H462 . C46 . H461 . 109.5 no
C45 . C46 . H463 . 110.4 no
H462 . C46 . H463 . 107.1 no
H461 . C46 . H463 . 111.7 no
C45 . C47 . H472 . 109.8 no
C45 . C47 . H473 . 109.1 no
H472 . C47 . H473 . 109.4 no
C45 . C47 . H471 . 109.2 no
H472 . C47 . H471 . 109.2 no
H473 . C47 . H471 . 110.2 no
C45 . C48 . H482 . 108.7 no
C45 . C48 . H481 . 109.8 no
H482 . C48 . H481 . 108.5 no
C45 . C48 . H483 . 111.4 no
H482 . C48 . H483 . 108.9 no
H481 . C48 . H483 . 109.5 no
C22 . O49 . C50 . 116.1(3) yes
O49 . C50 . C51 . 111.2(4) yes
O49 . C50 . H501 . 109.7 no
C51 . C50 . H501 . 110.1 no
O49 . C50 . H502 . 108.7 no
C51 . C50 . H502 . 108.9 no
H501 . C50 . H502 . 108.1 no
C50 . C51 . C52 . 109.6(6) yes
C50 . C51 . H512 . 110.1 no
C52 . C51 . H512 . 110.8 no
C50 . C51 . H511 . 109.5 no
C52 . C51 . H511 . 108.1 no
H512 . C51 . H511 . 108.7 no
C51 . C52 . H523 . 108.7 no
C51 . C52 . H522 . 109.8 no
H523 . C52 . H522 . 109.1 no
C51 . C52 . H521 . 109.4 no
H523 . C52 . H521 . 109.9 no
H522 . C52 . H521 . 110.0 no
C17 . C53 . C54 . 111.0(4) yes
C17 . C53 . C55 . 111.8(4) yes
C54 . C53 . C55 . 107.5(5) yes
C17 . C53 . C56 . 108.0(4) yes
C54 . C53 . C56 . 108.6(5) yes
C55 . C53 . C56 . 109.9(5) yes
C53 . C54 . H543 . 109.3 no
C53 . C54 . H542 . 108.8 no
H543 . C54 . H542 . 109.6 no
C53 . C54 . H541 . 109.2 no
H543 . C54 . H541 . 109.7 no
H542 . C54 . H541 . 110.2 no
C53 . C55 . H551 . 109.4 no
C53 . C55 . H553 . 110.0 no
H551 . C55 . H553 . 109.0 no
C53 . C55 . H552 . 108.8 no
H551 . C55 . H552 . 109.2 no
H553 . C55 . H552 . 110.4 no
C53 . C56 . H562 . 109.6 no
C53 . C56 . H561 . 109.1 no
H562 . C56 . H561 . 108.2 no
C53 . C56 . H563 . 111.6 no
H562 . C56 . H563 . 108.8 no
H561 . C56 . H563 . 109.5 no
C25 . O57 . C58 . 115.4(3) yes
O57 . C58 . C59 . 109.2(5) yes
O57 . C58 . H581 . 108.9 no
C59 . C58 . H581 . 108.7 no
O57 . C58 . H582 . 109.6 no
C59 . C58 . H582 . 110.1 no
H581 . C58 . H582 . 110.3 no
C58 . C59 . C60 . 113.6(5) yes
C58 . C59 . H592 . 108.1 no
C60 . C59 . H592 . 107.2 no
C58 . C59 . H591 . 109.3 no
C60 . C59 . H591 . 109.0 no
H592 . C59 . H591 . 109.6 no
C59 . C60 . H601 . 110.1 no
C59 . C60 . H603 . 109.9 no
H601 . C60 . H603 . 108.4 no
C26 . O61 . C62 . 113.5(3) yes
O61 . C62 . C63 . 114.0(5) yes
O61 . C62 . H622 . 113.2 no
C63 . C62 . H622 . 116.5 no
O61 . C62 . H621 . 109.2 no
C63 . C62 . H621 . 92.8 no
H622 . C62 . H621 . 109.0 no
O61 . C62 . C163 . 89.5(10) yes
O61 . C62 . H622 . 113.2 no
C163 . C62 . H622 . 105.6 no
O61 . C62 . H621 . 109.2 no
C163 . C62 . H621 . 129.1 no
H622 . C62 . H621 . 109.0 no
C62 . C63 . C64 . 108.3(6) yes
C62 . C63 . H631 . 109.8 no
C64 . C63 . H631 . 109.3 no
C62 . C63 . H632 . 109.8 no
C64 . C63 . H632 . 110.8 no
H631 . C63 . H632 . 108.8 no
C63 . C64 . H641 . 107.9 no
C63 . C64 . H642 . 109.6 no
H641 . C64 . H642 . 110.2 no
C63 . C64 . H643 . 109.2 no
H641 . C64 . H643 . 109.9 no
H642 . C64 . H643 . 110.0 no
C62 . C163 . C164 . 111.2(18) yes
C62 . C163 . H1631 . 109.9 no
C164 . C163 . H1631 . 109.5 no
C62 . C163 . H1632 . 108.8 no
C164 . C163 . H1632 . 108.1 no
H1631 . C163 . H1632 . 109.3 no
C163 . C164 . H1641 . 109.6 no
C163 . C164 . H1642 . 109.4 no
H1641 . C164 . H1642 . 109.5 no
C163 . C164 . H1643 . 109.4 no
H1641 . C164 . H1643 . 109.5 no
H1642 . C164 . H1643 . 109.5 no
C23 . O55 . C27 . 123.6(3) 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
C54 . H541 . O36 2_665 177 0.97 2.54 3.509(9) yes
C58 . H581 . O30 . 140 0.99 2.41 3.225(9) yes
C50 . H502 . O33 . 126 0.98 2.47 3.148(9) yes
C48 . H483 . O32 . 134 0.97 2.45 3.207(9) yes
C47 . H473 . O32 . 143 0.96 2.30 3.126(9) yes
C100 . H1002 . O30 . 136 0.98 2.57 3.349(9) yes
C100 . H1001 . O30 . 178 0.99 2.36 3.349(9) 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
-1 1 3 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform; Methanol'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1846763'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-11-07 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          
; 
? 
;
_cell_length_a                   14.7527(5)
_cell_length_b                   13.3087(4)
_cell_length_c                   25.0148(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.0627(9)
_cell_angle_gamma                90
_cell_volume                     4742.6(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,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            4

_chemical_formula_sum            'C42 H52 Cl2 O12 S4'
_chemical_formula_moiety         'C40 H46 O11 S4, C H2 Cl2, C H4 O'
_chemical_compound_source        ?
_chemical_formula_weight         948.02


_cell_measurement_reflns_used    280
_cell_measurement_theta_min      28
_cell_measurement_theta_max      69
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.382
_exptl_crystal_size_mid          0.454
_exptl_crystal_size_max          0.592

_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1991.966
_exptl_absorpt_coefficient_mu    3.358

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_T_max  0.28
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_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'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_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      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            82323
_reflns_number_total             9700
_diffrn_reflns_av_R_equivalents  0.132

_diffrn_reflns_theta_min         3.102
_diffrn_reflns_theta_max         74.668
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        74.668
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -18
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   2.24
_oxford_diffrn_Wilson_scale      60.44

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.51
_refine_diff_density_max         0.60

_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     202
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9700
_oxford_refine_ls_R_factor_ref   0.0561
_refine_ls_wR_factor_ref         0.1403
_refine_ls_goodness_of_fit_ref   0.9364
_refine_ls_shift/su_max          0.0009376
_refine_ls_shift/su_mean         0.0000636

_oxford_reflns_number_all        9700
_refine_ls_R_factor_all          0.0561
_refine_ls_wR_factor_all         0.1403

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9552
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_gt          0.1402


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_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: 
 11.9 18.3 8.63 2.09 
;

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 0.35314(12) 0.69211(14) 0.19197(8) 0.0226 1.0000 Uani . . . . . .
S2 S 0.30041(3) 0.81013(3) 0.19559(2) 0.0246 1.0000 Uani . . . . . .
C3 C 0.17695(12) 0.78851(13) 0.17154(8) 0.0222 1.0000 Uani . . . . . .
C4 C 0.13984(14) 0.77451(14) 0.11524(8) 0.0260 1.0000 Uani . . . . . .
C5 C 0.04416(14) 0.75585(15) 0.09212(8) 0.0269 1.0000 Uani . . . . . .
C6 C -0.01325(13) 0.75021(15) 0.12856(8) 0.0258 1.0000 Uani . . . . . .
C7 C 0.02315(13) 0.76523(14) 0.18472(8) 0.0230 1.0000 Uani . . . . . .
S8 S -0.05297(3) 0.76911(3) 0.229241(19) 0.0238 1.0000 Uani . . . . . .
C9 C 0.02771(13) 0.71221(13) 0.28775(7) 0.0208 1.0000 Uani . . . . . .
C10 C 0.00129(13) 0.64449(13) 0.32454(7) 0.0218 1.0000 Uani . . . . . .
C11 C 0.07338(14) 0.61257(16) 0.36902(8) 0.0282 1.0000 Uani . . . . . .
C12 C 0.16508(14) 0.64825(18) 0.37926(8) 0.0307 1.0000 Uani . . . . . .
S13 S 0.25044(4) 0.59723(5) 0.43619(2) 0.0417 1.0000 Uani . . . . . .
C14 C 0.34219(15) 0.56101(19) 0.40650(8) 0.0353 1.0000 Uani . . . . . .
C15 C 0.42899(15) 0.60682(19) 0.42583(9) 0.0352 1.0000 Uani . . . . . .
C16 C 0.50165(14) 0.59072(17) 0.40112(9) 0.0324 1.0000 Uani . . . . . .
C17 C 0.48354(14) 0.52871(16) 0.35505(9) 0.0295 1.0000 Uani . . . . . .
C18 C 0.39580(14) 0.48380(15) 0.33430(8) 0.0271 1.0000 Uani . . . . . .
S19 S 0.37746(3) 0.42459(3) 0.26940(2) 0.0260 1.0000 Uani . . . . . .
C20 C 0.38898(13) 0.52501(14) 0.22501(8) 0.0233 1.0000 Uani . . . . . .
C21 C 0.45756(13) 0.51919(15) 0.19616(8) 0.0264 1.0000 Uani . . . . . .
C22 C 0.47281(13) 0.59822(15) 0.16308(8) 0.0271 1.0000 Uani . . . . . .
C23 C 0.41976(13) 0.68511(15) 0.16195(8) 0.0254 1.0000 Uani . . . . . .
C24 C 0.11809(12) 0.78599(13) 0.20677(8) 0.0212 1.0000 Uani . . . . . .
O25 O 0.15250(9) 0.80459(10) 0.26170(5) 0.0242 1.0000 Uani . . . . . .
C26 C 0.11989(13) 0.74465(14) 0.29741(8) 0.0227 1.0000 Uani . . . . . .
C27 C 0.19041(14) 0.71715(16) 0.34421(8) 0.0269 1.0000 Uani . . . . . .
O28 O 0.27809(10) 0.75406(12) 0.35278(6) 0.0337 1.0000 Uani . . . . . .
C29 C 0.32257(15) 0.49829(17) 0.35996(8) 0.0312 1.0000 Uani . . . . . .
O30 O 0.23634(11) 0.45864(14) 0.34299(7) 0.0403 1.0000 Uani . . . . . .
C31 C 0.33318(12) 0.61121(13) 0.22266(7) 0.0209 1.0000 Uani . . . . . .
O32 O 0.26651(9) 0.61969(10) 0.25068(6) 0.0253 1.0000 Uani . . . . . .
O33 O 0.32381(10) 0.84121(11) 0.25242(6) 0.0314 1.0000 Uani . . . . . .
O34 O 0.32516(10) 0.87424(11) 0.15566(8) 0.0380 1.0000 Uani . . . . . .
O35 O -0.05989(12) 0.87690(12) 0.24353(7) 0.0398 1.0000 Uani . . . . . .
O36 O 0.28651(13) 0.67626(19) 0.47518(6) 0.0571 1.0000 Uani . . . . . .
O37 O 0.20932(13) 0.51148(19) 0.45496(7) 0.0583 1.0000 Uani . . . . . .
O38 O 0.45106(11) 0.35487(11) 0.26981(7) 0.0366 1.0000 Uani . . . . . .
O39 O 0.28186(10) 0.38793(11) 0.25400(7) 0.0333 1.0000 Uani . . . . . .
C40 C 0.00319(16) 0.7440(2) 0.03001(9) 0.0423 1.0000 Uani D U . . . .
C41 C 0.0535(7) 0.8115(10) -0.0021(4) 0.0703 0.462(12) Uani D U P 1 1 .
C42 C 0.0178(9) 0.6324(5) 0.0162(3) 0.0680 0.462(12) Uani D U P 1 1 .
C43 C -0.1027(3) 0.7600(8) 0.0121(3) 0.0460 0.462(12) Uani D U P 1 1 .
C141 C 0.0072(11) 0.8524(5) 0.0075(4) 0.0661 0.283(8) Uani D U P 1 2 .
C142 C 0.0690(7) 0.6840(10) 0.0042(4) 0.0570 0.283(8) Uani D U P 1 2 .
C143 C -0.0971(6) 0.7025(13) 0.0123(5) 0.0695 0.283(8) Uani D U P 1 2 .
C241 C 0.0730(8) 0.7651(14) -0.0044(5) 0.0513 0.255(10) Uani D U P 1 3 .
C242 C -0.0334(14) 0.6359(7) 0.0174(5) 0.0654 0.255(10) Uani D U P 1 3 .
C243 C -0.0802(10) 0.8164(13) 0.0108(5) 0.0603 0.255(10) Uani D U P 1 3 .
C44 C -0.09883(14) 0.60475(14) 0.31622(8) 0.0255 1.0000 Uani . . . . . .
C45 C -0.12851(15) 0.54686(17) 0.26124(9) 0.0343 1.0000 Uani . . . . . .
C46 C -0.16709(16) 0.69138(16) 0.31750(11) 0.0367 1.0000 Uani . . . . . .
C47 C -0.10500(16) 0.53189(16) 0.36240(10) 0.0346 1.0000 Uani . . . . . .
C48 C 0.5954(5) 0.6495(4) 0.4162(2) 0.0409 0.680(17) Uani D U P 2 1 .
C49 C 0.6083(5) 0.7022(9) 0.4720(4) 0.0729 0.680(17) Uani D U P 2 1 .
C50 C 0.6769(8) 0.5758(8) 0.4199(4) 0.0513 0.680(17) Uani D U P 2 1 .
C51 C 0.5940(4) 0.7288(4) 0.3709(4) 0.0663 0.680(17) Uani D U P 2 1 .
C148 C 0.5935(11) 0.6438(8) 0.4268(5) 0.0410 0.320(17) Uani D U P 2 2 .
C149 C 0.6157(7) 0.6538(12) 0.4901(5) 0.0479 0.320(17) Uani D U P 2 2 .
C150 C 0.6770(16) 0.5926(15) 0.4119(8) 0.0404 0.320(17) Uani D U P 2 2 .
C151 C 0.5833(11) 0.7498(10) 0.4018(9) 0.0819 0.320(17) Uani D U P 2 2 .
C52 C 0.54839(15) 0.59199(17) 0.13113(9) 0.0397 1.0000 Uani D U . . . .
C53 C 0.6432(2) 0.5952(4) 0.17499(19) 0.0614 0.668(5) Uani D U P 3 1 .
C54 C 0.5399(4) 0.4900(3) 0.1015(2) 0.0707 0.668(5) Uani D U P 3 1 .
C55 C 0.5425(4) 0.6786(4) 0.0910(2) 0.0700 0.668(5) Uani D U P 3 1 .
C153 C 0.6190(5) 0.6794(6) 0.1470(4) 0.0621 0.332(5) Uani D U P 3 2 .
C154 C 0.6061(7) 0.4948(5) 0.1405(4) 0.0615 0.332(5) Uani D U P 3 2 .
C155 C 0.5019(6) 0.6029(9) 0.0685(2) 0.0642 0.332(5) Uani D U P 3 2 .
O901 O 0.11523(12) 0.52808(13) 0.20076(9) 0.0475 1.0000 Uani . . . . . .
C902 C 0.1199(3) 0.4884(3) 0.14876(13) 0.0675 1.0000 Uani . . . . . .
C903 C 0.2309(5) 0.9111(5) 0.4410(3) 0.0800 0.665(9) Uani D U P 4 1 .
Cl904 Cl 0.2688(2) 0.9956(4) 0.4961(2) 0.1504 0.665(9) Uani D U P 4 1 .
Cl905 Cl 0.1452(3) 0.9662(2) 0.38663(16) 0.1009 0.665(9) Uani D U P 4 1 .
C913 C 0.2568(11) 0.9171(12) 0.4667(5) 0.0902 0.335(9) Uani D U P 4 2 .
Cl914 Cl 0.2535(6) 0.9769(8) 0.5287(5) 0.1802 0.335(9) Uani D U P 4 2 .
Cl915 Cl 0.1681(7) 0.9676(8) 0.4124(5) 0.1490 0.335(9) Uani D U P 4 2 .
H41 H 0.1803 0.7775 0.0911 0.0282 1.0000 Uiso R . . . . .
H61 H -0.0756 0.7359 0.1152 0.0281 1.0000 Uiso R . . . . .
H111 H 0.0609 0.5649 0.3937 0.0309 1.0000 Uiso R . . . . .
H151 H 0.4359 0.6507 0.4553 0.0399 1.0000 Uiso R . . . . .
H171 H 0.5318 0.5175 0.3359 0.0327 1.0000 Uiso R . . . . .
H211 H 0.4934 0.4614 0.1996 0.0279 1.0000 Uiso R . . . . .
H231 H 0.4303 0.7408 0.1420 0.0281 1.0000 Uiso R . . . . .
H412 H 0.0231 0.8041 -0.0414 0.0842 0.462(12) Uiso R . P 1 1 .
H413 H 0.0526 0.8825 0.0084 0.0837 0.462(12) Uiso R . P 1 1 .
H411 H 0.1182 0.7878 0.0041 0.0840 0.462(12) Uiso R . P 1 1 .
H421 H -0.0045 0.6212 -0.0228 0.0870 0.462(12) Uiso R . P 1 1 .
H422 H 0.0831 0.6135 0.0277 0.0870 0.462(12) Uiso R . P 1 1 .
H423 H -0.0181 0.5898 0.0350 0.0869 0.462(12) Uiso R . P 1 1 .
H431 H -0.1267 0.7494 -0.0274 0.0618 0.462(12) Uiso R . P 1 1 .
H433 H -0.1148 0.8291 0.0211 0.0619 0.462(12) Uiso R . P 1 1 .
H432 H -0.1351 0.7150 0.0319 0.0616 0.462(12) Uiso R . P 1 1 .
H1411 H -0.0119 0.8527 -0.0324 0.0921 0.283(8) Uiso R . P 1 2 .
H1413 H -0.0329 0.8987 0.0205 0.0919 0.283(8) Uiso R . P 1 2 .
H1412 H 0.0706 0.8767 0.0191 0.0919 0.283(8) Uiso R . P 1 2 .
H1422 H 0.0497 0.6891 -0.0357 0.0930 0.283(8) Uiso R . P 1 2 .
H1421 H 0.1337 0.7060 0.0165 0.0929 0.283(8) Uiso R . P 1 2 .
H1423 H 0.0643 0.6147 0.0148 0.0929 0.283(8) Uiso R . P 1 2 .
H1431 H -0.1152 0.6869 -0.0294 0.0860 0.283(8) Uiso R . P 1 2 .
H1432 H -0.1362 0.7617 0.0205 0.0858 0.283(8) Uiso R . P 1 2 .
H1433 H -0.1044 0.6401 0.0354 0.0858 0.283(8) Uiso R . P 1 2 .
H2413 H 0.0414 0.7591 -0.0441 0.0770 0.255(10) Uiso R . P 1 3 .
H2411 H 0.1044 0.8309 0.0026 0.0771 0.255(10) Uiso R . P 1 3 .
H2412 H 0.1204 0.7121 0.0055 0.0768 0.255(10) Uiso R . P 1 3 .
H2422 H -0.0742 0.6340 -0.0192 0.0960 0.255(10) Uiso R . P 1 3 .
H2421 H -0.0698 0.6201 0.0434 0.0960 0.255(10) Uiso R . P 1 3 .
H2423 H 0.0144 0.5856 0.0204 0.0959 0.255(10) Uiso R . P 1 3 .
H2431 H -0.1164 0.8016 -0.0265 0.0820 0.255(10) Uiso R . P 1 3 .
H2432 H -0.0533 0.8831 0.0117 0.0819 0.255(10) Uiso R . P 1 3 .
H2433 H -0.1215 0.8144 0.0353 0.0819 0.255(10) Uiso R . P 1 3 .
H453 H -0.1866 0.5128 0.2580 0.0483 1.0000 Uiso R . . . . .
H452 H -0.1359 0.5904 0.2293 0.0490 1.0000 Uiso R . . . . .
H451 H -0.0840 0.4942 0.2585 0.0479 1.0000 Uiso R . . . . .
H462 H -0.2278 0.6625 0.3133 0.0512 1.0000 Uiso R . . . . .
H461 H -0.1491 0.7264 0.3519 0.0522 1.0000 Uiso R . . . . .
H463 H -0.1682 0.7392 0.2878 0.0517 1.0000 Uiso R . . . . .
H471 H -0.1686 0.5059 0.3575 0.0487 1.0000 Uiso R . . . . .
H472 H -0.0865 0.5630 0.3991 0.0490 1.0000 Uiso R . . . . .
H473 H -0.0653 0.4733 0.3615 0.0477 1.0000 Uiso R . . . . .
H491 H 0.6683 0.7372 0.4805 0.0997 0.680(17) Uiso R . P 2 1 .
H492 H 0.5598 0.7514 0.4703 0.0999 0.680(17) Uiso R . P 2 1 .
H493 H 0.6084 0.6524 0.5005 0.1002 0.680(17) Uiso R . P 2 1 .
H503 H 0.7350 0.6116 0.4347 0.0701 0.680(17) Uiso R . P 2 1 .
H502 H 0.6705 0.5206 0.4436 0.0698 0.680(17) Uiso R . P 2 1 .
H501 H 0.6756 0.5507 0.3830 0.0698 0.680(17) Uiso R . P 2 1 .
H512 H 0.6500 0.7692 0.3817 0.0929 0.680(17) Uiso R . P 2 1 .
H511 H 0.5402 0.7703 0.3675 0.0928 0.680(17) Uiso R . P 2 1 .
H513 H 0.5907 0.6952 0.3362 0.0925 0.680(17) Uiso R . P 2 1 .
H1492 H 0.6787 0.6778 0.5036 0.0701 0.320(17) Uiso R . P 2 2 .
H1493 H 0.5739 0.6994 0.5019 0.0699 0.320(17) Uiso R . P 2 2 .
H1491 H 0.6112 0.5882 0.5057 0.0699 0.320(17) Uiso R . P 2 2 .
H1501 H 0.7329 0.6331 0.4238 0.0638 0.320(17) Uiso R . P 2 2 .
H1502 H 0.6873 0.5269 0.4288 0.0641 0.320(17) Uiso R . P 2 2 .
H1503 H 0.6619 0.5854 0.3722 0.0639 0.320(17) Uiso R . P 2 2 .
H1511 H 0.6433 0.7832 0.4125 0.1060 0.320(17) Uiso R . P 2 2 .
H1513 H 0.5391 0.7857 0.4167 0.1059 0.320(17) Uiso R . P 2 2 .
H1512 H 0.5618 0.7468 0.3621 0.1059 0.320(17) Uiso R . P 2 2 .
H531 H 0.6924 0.5888 0.1554 0.0915 0.668(5) Uiso R . P 3 1 .
H533 H 0.6522 0.6580 0.1950 0.0920 0.668(5) Uiso R . P 3 1 .
H532 H 0.6489 0.5401 0.2005 0.0918 0.668(5) Uiso R . P 3 1 .
H542 H 0.5863 0.4867 0.0792 0.1007 0.668(5) Uiso R . P 3 1 .
H541 H 0.5527 0.4338 0.1270 0.1009 0.668(5) Uiso R . P 3 1 .
H543 H 0.4774 0.4818 0.0768 0.1010 0.668(5) Uiso R . P 3 1 .
H551 H 0.5927 0.6692 0.0727 0.0978 0.668(5) Uiso R . P 3 1 .
H552 H 0.5528 0.7415 0.1119 0.0978 0.668(5) Uiso R . P 3 1 .
H553 H 0.4815 0.6778 0.0640 0.0979 0.668(5) Uiso R . P 3 1 .
H1533 H 0.6692 0.6698 0.1294 0.0819 0.332(5) Uiso R . P 3 2 .
H1531 H 0.6448 0.6816 0.1865 0.0820 0.332(5) Uiso R . P 3 2 .
H1532 H 0.5876 0.7421 0.1347 0.0818 0.332(5) Uiso R . P 3 2 .
H1542 H 0.6500 0.4966 0.1171 0.0838 0.332(5) Uiso R . P 3 2 .
H1541 H 0.6413 0.4885 0.1786 0.0840 0.332(5) Uiso R . P 3 2 .
H1543 H 0.5654 0.4372 0.1301 0.0840 0.332(5) Uiso R . P 3 2 .
H1551 H 0.5492 0.6035 0.0481 0.0839 0.332(5) Uiso R . P 3 2 .
H1552 H 0.4657 0.6637 0.0610 0.0838 0.332(5) Uiso R . P 3 2 .
H1553 H 0.4608 0.5468 0.0561 0.0839 0.332(5) Uiso R . P 3 2 .
H9031 H 0.2866 0.8918 0.4275 0.1039 0.665(9) Uiso R . P 4 1 .
H9032 H 0.2040 0.8505 0.4545 0.1044 0.665(9) Uiso R . P 4 1 .
H9131 H 0.3189 0.9254 0.4598 0.1071 0.335(9) Uiso R . P 4 2 .
H9132 H 0.2443 0.8453 0.4694 0.1072 0.335(9) Uiso R . P 4 2 .
H9011 H 0.0956 0.4797 0.2134 0.0696 1.0000 Uiso R . . . . .
H321 H 0.2249 0.5782 0.2442 0.0353 1.0000 Uiso R . . . . .
H301 H 0.2389 0.4298 0.3131 0.0577 1.0000 Uiso R . . . . .
H281 H 0.2903 0.7719 0.3231 0.0485 1.0000 Uiso R . . . . .
H9021 H 0.1419 0.5395 0.1274 0.0974 1.0000 Uiso R . . . . .
H9022 H 0.1626 0.4314 0.1533 0.0975 1.0000 Uiso R . . . . .
H9023 H 0.0579 0.4675 0.1289 0.0981 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       164(14)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.12103(6)
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 . 1.7655(19) yes
C1 . C23 . 1.386(3) yes
C1 . C31 . 1.397(3) yes
S2 . C3 . 1.7867(19) yes
S2 . O33 . 1.4339(16) yes
S2 . O34 . 1.4314(15) yes
C3 . C4 . 1.385(3) yes
C3 . C24 . 1.389(2) yes
C4 . C5 . 1.402(3) yes
C4 . H41 . 0.954 no
C5 . C6 . 1.398(3) yes
C5 . C40 . 1.522(3) yes
C6 . C7 . 1.382(3) yes
C6 . H61 . 0.913 no
C7 . S8 . 1.7759(18) yes
C7 . C24 . 1.393(3) yes
S8 . C9 . 1.7963(19) yes
S8 . O35 . 1.4883(16) yes
C9 . C10 . 1.413(2) yes
C9 . C26 . 1.387(3) yes
C10 . C11 . 1.391(3) yes
C10 . C44 . 1.531(3) yes
C11 . C12 . 1.393(3) yes
C11 . H111 . 0.936 no
C12 . S13 . 1.773(2) yes
C12 . C27 . 1.385(3) yes
S13 . C14 . 1.772(2) yes
S13 . O36 . 1.439(2) yes
S13 . O37 . 1.428(2) yes
C14 . C15 . 1.387(3) yes
C14 . C29 . 1.400(3) yes
C15 . C16 . 1.386(3) yes
C15 . H151 . 0.925 no
C16 . C17 . 1.386(3) yes
C16 . C48 . 1.549(7) yes
C16 . C17 . 1.386(3) yes
C16 . C148 . 1.516(15) yes
C17 . C18 . 1.397(3) yes
C17 . H171 . 0.967 no
C18 . S19 . 1.761(2) yes
C18 . C29 . 1.406(3) yes
S19 . C20 . 1.7737(19) yes
S19 . O38 . 1.4263(15) yes
S19 . O39 . 1.4468(15) yes
C20 . C21 . 1.389(3) yes
C20 . C31 . 1.404(3) yes
C21 . C22 . 1.392(3) yes
C21 . H211 . 0.924 no
C22 . C23 . 1.392(3) yes
C22 . C52 . 1.534(3) yes
C23 . H231 . 0.930 no
C24 . O25 . 1.358(2) yes
O25 . C26 . 1.375(2) yes
C26 . C27 . 1.398(3) yes
C27 . O28 . 1.348(2) yes
O28 . H281 . 0.843 no
C29 . O30 . 1.340(3) yes
O30 . H301 . 0.850 no
C31 . O32 . 1.353(2) yes
O32 . H321 . 0.810 no
C40 . C41 . 1.521(4) yes
C40 . C42 . 1.553(4) yes
C40 . C43 . 1.524(4) yes
C40 . C141 . 1.555(5) yes
C40 . C142 . 1.525(5) yes
C40 . C143 . 1.533(5) yes
C40 . C241 . 1.531(5) yes
C40 . C242 . 1.540(5) yes
C40 . C243 . 1.538(5) yes
C41 . H412 . 0.972 no
C41 . H413 . 0.982 no
C41 . H411 . 0.978 no
C42 . H421 . 0.956 no
C42 . H422 . 0.964 no
C42 . H423 . 0.976 no
C43 . H431 . 0.970 no
C43 . H433 . 0.974 no
C43 . H432 . 0.977 no
C141 . H1411 . 0.963 no
C141 . H1413 . 0.967 no
C141 . H1412 . 0.961 no
C142 . H1422 . 0.967 no
C142 . H1421 . 0.968 no
C142 . H1423 . 0.967 no
C143 . H1431 . 1.030 no
C143 . H1432 . 1.028 no
C143 . H1433 . 1.032 no
C241 . H2413 . 0.983 no
C241 . H2411 . 0.986 no
C241 . H2412 . 0.979 no
C242 . H2422 . 0.958 no
C242 . H2421 . 0.966 no
C242 . H2423 . 0.961 no
C243 . H2431 . 0.966 no
C243 . H2432 . 0.970 no
C243 . H2433 . 0.970 no
C44 . C45 . 1.537(3) yes
C44 . C46 . 1.537(3) yes
C44 . C47 . 1.529(3) yes
C45 . H453 . 0.955 no
C45 . H452 . 0.970 no
C45 . H451 . 0.975 no
C46 . H462 . 0.955 no
C46 . H461 . 0.953 no
C46 . H463 . 0.975 no
C47 . H471 . 0.977 no
C47 . H472 . 0.978 no
C47 . H473 . 0.978 no
C48 . C49 . 1.529(4) yes
C48 . C50 . 1.535(4) yes
C48 . C51 . 1.543(4) yes
C49 . H491 . 0.972 no
C49 . H492 . 0.963 no
C49 . H493 . 0.973 no
C50 . H503 . 0.967 no
C50 . H502 . 0.964 no
C50 . H501 . 0.977 no
C51 . H512 . 0.964 no
C51 . H511 . 0.952 no
C51 . H513 . 0.968 no
C148 . C149 . 1.537(5) yes
C148 . C150 . 1.537(5) yes
C148 . C151 . 1.534(5) yes
C149 . H1492 . 0.957 no
C149 . H1493 . 0.966 no
C149 . H1491 . 0.966 no
C150 . H1501 . 0.965 no
C150 . H1502 . 0.965 no
C150 . H1503 . 0.963 no
C151 . H1511 . 0.965 no
C151 . H1513 . 0.959 no
C151 . H1512 . 0.960 no
C52 . C53 . 1.537(4) yes
C52 . C54 . 1.536(4) yes
C52 . C55 . 1.515(4) yes
C52 . C153 . 1.543(5) yes
C52 . C154 . 1.533(5) yes
C52 . C155 . 1.544(5) yes
C53 . H531 . 0.980 no
C53 . H533 . 0.966 no
C53 . H532 . 0.961 no
C54 . H542 . 0.990 no
C54 . H541 . 0.970 no
C54 . H543 . 0.974 no
C55 . H551 . 0.975 no
C55 . H552 . 0.977 no
C55 . H553 . 0.975 no
C153 . H1533 . 0.965 no
C153 . H1531 . 0.963 no
C153 . H1532 . 0.965 no
C154 . H1542 . 0.977 no
C154 . H1541 . 0.964 no
C154 . H1543 . 0.966 no
C155 . H1551 . 0.967 no
C155 . H1552 . 0.961 no
C155 . H1553 . 0.962 no
O901 . C902 . 1.422(4) yes
O901 . H9011 . 0.804 no
C902 . H9021 . 0.971 no
C902 . H9022 . 0.974 no
C902 . H9023 . 0.961 no
C903 . Cl904 . 1.754(4) yes
C903 . Cl905 . 1.758(4) yes
C903 . H9031 . 1.000 no
C903 . H9032 . 0.996 no
C913 . Cl914 . 1.754(5) yes
C913 . Cl915 . 1.757(5) yes
C913 . H9131 . 0.982 no
C913 . H9132 . 0.978 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 . C23 . 118.13(14) yes
S2 . C1 . C31 . 119.91(14) yes
C23 . C1 . C31 . 121.74(17) yes
C1 . S2 . C3 . 105.29(9) yes
C1 . S2 . O33 . 108.16(9) yes
C3 . S2 . O33 . 110.00(9) yes
C1 . S2 . O34 . 107.38(9) yes
C3 . S2 . O34 . 106.48(9) yes
O33 . S2 . O34 . 118.72(10) yes
S2 . C3 . C4 . 117.59(14) yes
S2 . C3 . C24 . 122.75(15) yes
C4 . C3 . C24 . 119.66(17) yes
C3 . C4 . C5 . 122.21(17) yes
C3 . C4 . H41 . 119.4 no
C5 . C4 . H41 . 118.4 no
C4 . C5 . C6 . 117.15(18) yes
C4 . C5 . C40 . 121.99(17) yes
C6 . C5 . C40 . 120.85(18) yes
C5 . C6 . C7 . 120.92(18) yes
C5 . C6 . H61 . 119.6 no
C7 . C6 . H61 . 119.4 no
C6 . C7 . S8 . 119.99(14) yes
C6 . C7 . C24 . 121.07(17) yes
S8 . C7 . C24 . 118.72(14) yes
C7 . S8 . C9 . 96.06(8) yes
C7 . S8 . O35 . 105.83(9) yes
C9 . S8 . O35 . 106.43(9) yes
S8 . C9 . C10 . 124.25(14) yes
S8 . C9 . C26 . 115.02(13) yes
C10 . C9 . C26 . 120.59(17) yes
C9 . C10 . C11 . 115.64(17) yes
C9 . C10 . C44 . 123.45(17) yes
C11 . C10 . C44 . 120.88(17) yes
C10 . C11 . C12 . 123.16(18) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 117.3 no
C11 . C12 . S13 . 118.05(16) yes
C11 . C12 . C27 . 121.19(19) yes
S13 . C12 . C27 . 120.65(16) yes
C12 . S13 . C14 . 103.18(9) yes
C12 . S13 . O36 . 108.96(12) yes
C14 . S13 . O36 . 107.14(11) yes
C12 . S13 . O37 . 107.25(11) yes
C14 . S13 . O37 . 110.89(12) yes
O36 . S13 . O37 . 118.37(12) yes
S13 . C14 . C15 . 118.10(18) yes
S13 . C14 . C29 . 119.70(17) yes
C15 . C14 . C29 . 121.6(2) yes
C14 . C15 . C16 . 121.8(2) yes
C14 . C15 . H151 . 117.1 no
C16 . C15 . H151 . 121.0 no
C15 . C16 . C17 . 117.3(2) yes
C15 . C16 . C48 . 124.0(3) yes
C17 . C16 . C48 . 118.1(3) yes
C15 . C16 . C17 . 117.3(2) yes
C15 . C16 . C148 . 116.7(6) yes
C17 . C16 . C148 . 126.0(6) yes
C16 . C17 . C18 . 121.57(19) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 118.7 no
C17 . C18 . S19 . 116.08(15) yes
C17 . C18 . C29 . 121.27(19) yes
S19 . C18 . C29 . 122.01(16) yes
C18 . S19 . C20 . 102.89(9) yes
C18 . S19 . O38 . 110.49(10) yes
C20 . S19 . O38 . 107.34(9) yes
C18 . S19 . O39 . 107.58(10) yes
C20 . S19 . O39 . 109.43(9) yes
O38 . S19 . O39 . 118.05(9) yes
S19 . C20 . C21 . 118.97(14) yes
S19 . C20 . C31 . 119.43(14) yes
C21 . C20 . C31 . 121.46(17) yes
C20 . C21 . C22 . 121.23(18) yes
C20 . C21 . H211 . 118.2 no
C22 . C21 . H211 . 120.5 no
C21 . C22 . C23 . 117.55(17) yes
C21 . C22 . C52 . 121.37(18) yes
C23 . C22 . C52 . 121.02(18) yes
C22 . C23 . C1 . 121.25(18) yes
C22 . C23 . H231 . 120.1 no
C1 . C23 . H231 . 118.6 no
C7 . C24 . C3 . 118.92(17) yes
C7 . C24 . O25 . 120.65(16) yes
C3 . C24 . O25 . 120.43(16) yes
C24 . O25 . C26 . 116.73(14) yes
C9 . C26 . O25 . 124.09(17) yes
C9 . C26 . C27 . 123.17(17) yes
O25 . C26 . C27 . 112.72(16) yes
C26 . C27 . C12 . 116.03(18) yes
C26 . C27 . O28 . 120.83(18) yes
C12 . C27 . O28 . 123.10(18) yes
C27 . O28 . H281 . 112.3 no
C18 . C29 . C14 . 116.37(19) yes
C18 . C29 . O30 . 125.5(2) yes
C14 . C29 . O30 . 118.17(19) yes
C29 . O30 . H301 . 101.6 no
C20 . C31 . C1 . 116.58(16) yes
C20 . C31 . O32 . 122.93(16) yes
C1 . C31 . O32 . 120.39(16) yes
C31 . O32 . H321 . 117.1 no
C5 . C40 . C41 . 111.1(4) yes
C5 . C40 . C42 . 106.6(3) yes
C41 . C40 . C42 . 109.4(5) yes
C5 . C40 . C43 . 113.0(3) yes
C41 . C40 . C43 . 111.5(5) yes
C42 . C40 . C43 . 105.0(4) yes
C5 . C40 . C141 . 103.4(4) yes
C5 . C40 . C142 . 111.1(4) yes
C141 . C40 . C142 . 104.1(6) yes
C5 . C40 . C143 . 115.4(5) yes
C141 . C40 . C143 . 110.7(7) yes
C142 . C40 . C143 . 111.3(6) yes
C5 . C40 . C241 . 114.1(6) yes
C5 . C40 . C242 . 109.3(5) yes
C241 . C40 . C242 . 107.9(7) yes
C5 . C40 . C243 . 109.1(5) yes
C241 . C40 . C243 . 108.0(6) yes
C242 . C40 . C243 . 108.2(7) yes
C40 . C41 . H412 . 108.3 no
C40 . C41 . H413 . 112.6 no
H412 . C41 . H413 . 109.5 no
C40 . C41 . H411 . 108.3 no
H412 . C41 . H411 . 107.7 no
H413 . C41 . H411 . 110.3 no
C40 . C42 . H421 . 110.2 no
C40 . C42 . H422 . 111.7 no
H421 . C42 . H422 . 108.4 no
C40 . C42 . H423 . 108.9 no
H421 . C42 . H423 . 108.4 no
H422 . C42 . H423 . 109.3 no
C40 . C43 . H431 . 110.7 no
C40 . C43 . H433 . 107.4 no
H431 . C43 . H433 . 109.3 no
C40 . C43 . H432 . 111.4 no
H431 . C43 . H432 . 109.3 no
H433 . C43 . H432 . 108.6 no
C40 . C141 . H1411 . 110.6 no
C40 . C141 . H1413 . 112.7 no
H1411 . C141 . H1413 . 107.8 no
C40 . C141 . H1412 . 109.1 no
H1411 . C141 . H1412 . 108.1 no
H1413 . C141 . H1412 . 108.4 no
C40 . C142 . H1422 . 110.5 no
C40 . C142 . H1421 . 113.0 no
H1422 . C142 . H1421 . 108.1 no
C40 . C142 . H1423 . 106.4 no
H1422 . C142 . H1423 . 109.1 no
H1421 . C142 . H1423 . 109.6 no
C40 . C143 . H1431 . 109.9 no
C40 . C143 . H1432 . 102.4 no
H1431 . C143 . H1432 . 110.3 no
C40 . C143 . H1433 . 111.2 no
H1431 . C143 . H1433 . 111.5 no
H1432 . C143 . H1433 . 111.1 no
C40 . C241 . H2413 . 109.9 no
C40 . C241 . H2411 . 114.6 no
H2413 . C241 . H2411 . 109.3 no
C40 . C241 . H2412 . 105.5 no
H2413 . C241 . H2412 . 108.5 no
H2411 . C241 . H2412 . 108.8 no
C40 . C242 . H2422 . 108.6 no
C40 . C242 . H2421 . 107.0 no
H2422 . C242 . H2421 . 108.5 no
C40 . C242 . H2423 . 115.1 no
H2422 . C242 . H2423 . 108.7 no
H2421 . C242 . H2423 . 108.8 no
C40 . C243 . H2431 . 111.8 no
C40 . C243 . H2432 . 106.1 no
H2431 . C243 . H2432 . 109.3 no
C40 . C243 . H2433 . 111.6 no
H2431 . C243 . H2433 . 108.8 no
H2432 . C243 . H2433 . 109.2 no
C10 . C44 . C45 . 109.58(15) yes
C10 . C44 . C46 . 110.62(16) yes
C45 . C44 . C46 . 111.03(18) yes
C10 . C44 . C47 . 111.17(17) yes
C45 . C44 . C47 . 107.40(17) yes
C46 . C44 . C47 . 106.98(16) yes
C44 . C45 . H453 . 110.7 no
C44 . C45 . H452 . 112.5 no
H453 . C45 . H452 . 107.9 no
C44 . C45 . H451 . 112.4 no
H453 . C45 . H451 . 105.0 no
H452 . C45 . H451 . 107.8 no
C44 . C46 . H462 . 107.3 no
C44 . C46 . H461 . 110.8 no
H462 . C46 . H461 . 109.2 no
C44 . C46 . H463 . 110.8 no
H462 . C46 . H463 . 110.5 no
H461 . C46 . H463 . 108.3 no
C44 . C47 . H471 . 111.9 no
C44 . C47 . H472 . 112.5 no
H471 . C47 . H472 . 107.1 no
C44 . C47 . H473 . 109.5 no
H471 . C47 . H473 . 106.0 no
H472 . C47 . H473 . 109.7 no
C16 . C48 . C49 . 110.2(4) yes
C16 . C48 . C50 . 109.1(6) yes
C49 . C48 . C50 . 109.2(5) yes
C16 . C48 . C51 . 109.0(4) yes
C49 . C48 . C51 . 109.3(5) yes
C50 . C48 . C51 . 110.0(5) yes
C48 . C49 . H491 . 108.0 no
C48 . C49 . H492 . 110.9 no
H491 . C49 . H492 . 108.0 no
C48 . C49 . H493 . 109.4 no
H491 . C49 . H493 . 109.8 no
H492 . C49 . H493 . 110.7 no
C48 . C50 . H503 . 108.1 no
C48 . C50 . H502 . 108.9 no
H503 . C50 . H502 . 111.1 no
C48 . C50 . H501 . 109.8 no
H503 . C50 . H501 . 109.0 no
H502 . C50 . H501 . 109.9 no
C48 . C51 . H512 . 109.2 no
C48 . C51 . H511 . 108.4 no
H512 . C51 . H511 . 109.5 no
C48 . C51 . H513 . 109.3 no
H512 . C51 . H513 . 110.4 no
H511 . C51 . H513 . 109.9 no
C16 . C148 . C149 . 113.9(9) yes
C16 . C148 . C150 . 112.0(11) yes
C149 . C148 . C150 . 108.6(8) yes
C16 . C148 . C151 . 105.8(9) yes
C149 . C148 . C151 . 108.3(7) yes
C150 . C148 . C151 . 108.0(9) yes
C148 . C149 . H1492 . 108.6 no
C148 . C149 . H1493 . 112.8 no
H1492 . C149 . H1493 . 108.7 no
C148 . C149 . H1491 . 108.7 no
H1492 . C149 . H1491 . 108.8 no
H1493 . C149 . H1491 . 109.1 no
C148 . C150 . H1501 . 110.5 no
C148 . C150 . H1502 . 109.9 no
H1501 . C150 . H1502 . 110.2 no
C148 . C150 . H1503 . 107.9 no
H1501 . C150 . H1503 . 109.0 no
H1502 . C150 . H1503 . 109.2 no
C148 . C151 . H1511 . 108.9 no
C148 . C151 . H1513 . 107.7 no
H1511 . C151 . H1513 . 109.2 no
C148 . C151 . H1512 . 110.8 no
H1511 . C151 . H1512 . 109.8 no
H1513 . C151 . H1512 . 110.3 no
C22 . C52 . C53 . 106.0(2) yes
C22 . C52 . C54 . 108.7(2) yes
C53 . C52 . C54 . 108.3(3) yes
C22 . C52 . C55 . 112.3(2) yes
C53 . C52 . C55 . 109.6(3) yes
C54 . C52 . C55 . 111.6(3) yes
C22 . C52 . C153 . 111.0(3) yes
C22 . C52 . C154 . 114.6(4) yes
C153 . C52 . C154 . 106.6(5) yes
C22 . C52 . C155 . 109.4(4) yes
C153 . C52 . C155 . 106.4(5) yes
C154 . C52 . C155 . 108.5(5) yes
C52 . C53 . H531 . 107.2 no
C52 . C53 . H533 . 111.8 no
H531 . C53 . H533 . 108.3 no
C52 . C53 . H532 . 111.1 no
H531 . C53 . H532 . 108.5 no
H533 . C53 . H532 . 109.8 no
C52 . C54 . H542 . 109.3 no
C52 . C54 . H541 . 112.7 no
H542 . C54 . H541 . 107.0 no
C52 . C54 . H543 . 110.5 no
H542 . C54 . H543 . 108.5 no
H541 . C54 . H543 . 108.7 no
C52 . C55 . H551 . 107.2 no
C52 . C55 . H552 . 108.9 no
H551 . C55 . H552 . 109.2 no
C52 . C55 . H553 . 109.5 no
H551 . C55 . H553 . 110.4 no
H552 . C55 . H553 . 111.5 no
C52 . C153 . H1533 . 109.3 no
C52 . C153 . H1531 . 110.4 no
H1533 . C153 . H1531 . 109.1 no
C52 . C153 . H1532 . 109.6 no
H1533 . C153 . H1532 . 109.3 no
H1531 . C153 . H1532 . 109.3 no
C52 . C154 . H1542 . 108.4 no
C52 . C154 . H1541 . 111.0 no
H1542 . C154 . H1541 . 108.9 no
C52 . C154 . H1543 . 110.2 no
H1542 . C154 . H1543 . 108.8 no
H1541 . C154 . H1543 . 109.4 no
C52 . C155 . H1551 . 110.3 no
C52 . C155 . H1552 . 110.9 no
H1551 . C155 . H1552 . 109.3 no
C52 . C155 . H1553 . 109.4 no
H1551 . C155 . H1553 . 108.4 no
H1552 . C155 . H1553 . 108.5 no
C902 . O901 . H9011 . 99.8 no
O901 . C902 . H9021 . 110.2 no
O901 . C902 . H9022 . 111.5 no
H9021 . C902 . H9022 . 108.1 no
O901 . C902 . H9023 . 108.4 no
H9021 . C902 . H9023 . 109.1 no
H9022 . C902 . H9023 . 109.5 no
Cl904 . C903 . Cl905 . 111.0(3) yes
Cl904 . C903 . H9031 . 108.0 no
Cl905 . C903 . H9031 . 109.5 no
Cl904 . C903 . H9032 . 109.1 no
Cl905 . C903 . H9032 . 109.2 no
H9031 . C903 . H9032 . 110.0 no
Cl914 . C913 . Cl915 . 108.9(6) yes
Cl914 . C913 . H9131 . 110.2 no
Cl915 . C913 . H9131 . 111.2 no
Cl914 . C913 . H9132 . 109.5 no
Cl915 . C913 . H9132 . 108.2 no
H9131 . C913 . H9132 . 108.9 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
C50 . H501 . O34 4_645 132 0.98 2.54 3.277(8) yes
C150 . H501 . O34 4_645 150 0.91 2.54 3.357(8) yes
C154 . H1541 . O33 4_645 134 0.96 2.57 3.315(8) yes
C903 . H9031 . O28 . 122 1.00 2.60 3.243(8) yes
C903 . H9132 . O36 . 143 1.11 2.33 3.287(8) yes
C913 . H9132 . O36 . 154 0.98 2.33 3.234(8) yes
O901 . H9011 . O35 4_545 169 0.80 1.90 2.692(3) yes
O32 . H321 . O901 . 151 0.81 1.83 2.565(2) yes
O30 . H301 . O39 . 161 0.85 1.84 2.659(2) yes
O28 . H281 . O33 . 171 0.84 2.16 2.997(2) 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_7a
_database_code_depnum_ccdc_archive 'CCDC 1846764'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-11-07 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          
; 
? 
;
_cell_length_a                   12.2940(3)
_cell_length_b                   31.9770(8)
_cell_length_c                   12.2132(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.3745(8)
_cell_angle_gamma                90
_cell_volume                     4671.1(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 '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'


_cell_formula_units_Z            4

_chemical_formula_sum            'C44 H56 O12 S4'
_chemical_formula_moiety         'C43 H52 O11 S4, C H4 O'
_chemical_compound_source        ?
_chemical_formula_weight         905.20


_cell_measurement_reflns_used    156
_cell_measurement_theta_min      10
_cell_measurement_theta_max      51
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.326
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_max          0.444

_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920.028
_exptl_absorpt_coefficient_mu    2.357

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.46
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_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'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_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_ambient_pressure         101
_diffrn_reflns_number            59047
_reflns_number_total             9261
_diffrn_reflns_av_R_equivalents  0.034

_diffrn_reflns_theta_min         2.764
_diffrn_reflns_theta_max         72.520
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        72.520
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -15
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              39
_reflns_limit_l_min              0
_reflns_limit_l_max              15

_oxford_diffrn_Wilson_B_factor   2.12
_oxford_diffrn_Wilson_scale      80.33

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.66
_refine_diff_density_max         1.09


_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     122
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9260
_oxford_refine_ls_R_factor_ref   0.0514
_refine_ls_wR_factor_ref         0.1237
_refine_ls_goodness_of_fit_ref   1.0329
_refine_ls_shift/su_max          0.0011508
_refine_ls_shift/su_mean         0.0000702


_oxford_reflns_number_all        9260
_refine_ls_R_factor_all          0.0514
_refine_ls_wR_factor_all         0.1237

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8645
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_gt          0.1233


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_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: 
 2.65 3.47 0.920 
;


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 0.57996(15) 0.59062(6) 0.30022(14) 0.0249 1.0000 Uani . . . . . .
O2 O 0.59347(11) 0.59479(4) 0.41471(10) 0.0280 1.0000 Uani . . . . . .
C3 C 0.67152(14) 0.62168(6) 0.47312(14) 0.0251 1.0000 Uani . . . . . .
C4 C 0.76666(15) 0.63295(6) 0.43868(15) 0.0268 1.0000 Uani . . . . . .
C5 C 0.84310(16) 0.66100(6) 0.50183(17) 0.0305 1.0000 Uani . . . . . .
C6 C 0.82646(16) 0.67804(6) 0.60171(17) 0.0319 1.0000 Uani . . . . . .
C7 C 0.72937(16) 0.66631(6) 0.63499(15) 0.0304 1.0000 Uani . . . . . .
C8 C 0.65234(15) 0.63889(6) 0.57176(15) 0.0256 1.0000 Uani . . . . . .
S9 S 0.52547(4) 0.628394(14) 0.61234(3) 0.0269 1.0000 Uani . . . . . .
C10 C 0.42417(15) 0.65215(6) 0.50109(15) 0.0257 1.0000 Uani . . . . . .
C11 C 0.45642(16) 0.68947(6) 0.45888(16) 0.0298 1.0000 Uani . . . . . .
C12 C 0.38669(17) 0.71146(6) 0.37245(17) 0.0328 1.0000 Uani . . . . . .
C13 C 0.28044(17) 0.69527(6) 0.33115(19) 0.0357 1.0000 Uani . . . . . .
C14 C 0.24655(15) 0.65879(6) 0.37478(18) 0.0326 1.0000 Uani . . . . . .
S15 S 0.10866(4) 0.640669(15) 0.31607(5) 0.0383 1.0000 Uani . . . . . .
C16 C 0.13023(15) 0.59352(6) 0.24790(17) 0.0314 1.0000 Uani . . . . . .
C17 C 0.09080(15) 0.55613(6) 0.28344(17) 0.0305 1.0000 Uani . . . . . .
C18 C 0.11235(14) 0.51801(6) 0.23694(16) 0.0277 1.0000 Uani . . . . . .
C19 C 0.18043(16) 0.51864(6) 0.15977(16) 0.0311 1.0000 Uani . . . . . .
C20 C 0.22116(15) 0.55592(6) 0.12630(15) 0.0314 1.0000 Uani . . . . . .
S21 S 0.32337(4) 0.552533(18) 0.04572(4) 0.0368 1.0000 Uani . . . . . .
C22 C 0.44986(15) 0.57360(6) 0.13037(15) 0.0273 1.0000 Uani . . . . . .
C23 C 0.52810(16) 0.58583(6) 0.06972(15) 0.0294 1.0000 Uani . . . . . .
C24 C 0.63562(15) 0.59853(6) 0.12214(15) 0.0265 1.0000 Uani . . . . . .
C25 C 0.66043(14) 0.60052(5) 0.24152(15) 0.0249 1.0000 Uani . . . . . .
S26 S 0.80143(4) 0.607342(15) 0.32268(4) 0.0292 1.0000 Uani . . . . . .
C27 C 0.31695(15) 0.63618(6) 0.46021(16) 0.0287 1.0000 Uani . . . . . .
C28 C 0.19302(16) 0.59422(6) 0.16631(17) 0.0333 1.0000 Uani . . . . . .
C29 C 0.47434(14) 0.57493(6) 0.24673(15) 0.0248 1.0000 Uani . . . . . .
O30 O 0.28119(12) 0.59939(4) 0.49433(13) 0.0365 1.0000 Uani . . . . . .
C31 C 0.2495(2) 0.60082(9) 0.6012(2) 0.0557 1.0000 Uani . . . . . .
O32 O 0.23673(13) 0.63076(5) 0.13675(13) 0.0431 1.0000 Uani . . . . . .
C33 C 0.1698(3) 0.65056(10) 0.0370(3) 0.0667 1.0000 Uani . . . . . .
O34 O 0.39913(11) 0.56501(4) 0.30876(10) 0.0300 1.0000 Uani . . . . . .
C35 C 0.42433(18) 0.52765(7) 0.37699(19) 0.0391 1.0000 Uani . . . . . .
O36 O 0.50922(12) 0.58427(4) 0.61634(12) 0.0350 1.0000 Uani . . . . . .
O37 O 0.52809(13) 0.65313(5) 0.71154(11) 0.0389 1.0000 Uani . . . . . .
O38 O 0.05557(13) 0.67084(5) 0.23398(18) 0.0552 1.0000 Uani . . . . . .
O39 O 0.05510(12) 0.63080(5) 0.40543(16) 0.0477 1.0000 Uani . . . . . .
O40 O 0.34295(14) 0.50883(6) 0.03122(14) 0.0497 1.0000 Uani . . . . . .
O41 O 0.29276(14) 0.57844(7) -0.05260(12) 0.0540 1.0000 Uani . . . . . .
O42 O 0.84137(12) 0.56492(5) 0.36346(13) 0.0411 1.0000 Uani . . . . . .
C43 C 0.91157(18) 0.70805(7) 0.67258(19) 0.0471 1.0000 Uani D U . . . .
C44 C 0.9723(14) 0.7340(4) 0.5989(9) 0.0603 0.422(19) Uani D U P 1 1 .
C45 C 0.9982(12) 0.6810(3) 0.7540(15) 0.0721 0.422(19) Uani D U P 1 1 .
C46 C 0.8539(8) 0.7391(3) 0.7376(11) 0.0475 0.422(19) Uani D U P 1 1 .
C144 C 0.8755(13) 0.7266(6) 0.7747(12) 0.0631 0.262(14) Uani D U P 1 2 .
C145 C 1.0241(8) 0.6849(5) 0.7067(17) 0.0682 0.262(14) Uani D U P 1 2 .
C146 C 0.9231(18) 0.7431(4) 0.5887(10) 0.0674 0.262(14) Uani D U P 1 2 .
C244 C 0.9600(14) 0.6866(4) 0.7871(8) 0.0633 0.316(15) Uani D U P 1 3 .
C245 C 0.8478(10) 0.7476(3) 0.6941(17) 0.0581 0.316(15) Uani D U P 1 3 .
C246 C 1.0096(10) 0.7199(5) 0.6199(12) 0.0621 0.316(15) Uani D U P 1 3 .
C47 C 0.42650(17) 0.75120(6) 0.32439(18) 0.0415 1.0000 Uani D U . . . .
C48 C 0.5306(4) 0.74065(19) 0.2807(6) 0.0769 0.569(5) Uani D U P 2 1 .
C49 C 0.4555(7) 0.78437(15) 0.4159(4) 0.0809 0.569(5) Uani D U P 2 1 .
C50 C 0.3398(4) 0.76906(19) 0.2240(5) 0.0779 0.569(5) Uani D U P 2 1 .
C148 C 0.4122(8) 0.7458(3) 0.1979(4) 0.0795 0.431(5) Uani D U P 2 2 .
C149 C 0.5491(4) 0.7616(2) 0.3795(6) 0.0706 0.431(5) Uani D U P 2 2 .
C150 C 0.3576(6) 0.78830(17) 0.3507(8) 0.0763 0.431(5) Uani D U P 2 2 .
C51 C 0.06799(17) 0.47626(6) 0.27024(18) 0.0334 1.0000 Uani . . . . . .
C52 C 0.1652(3) 0.44529(8) 0.3058(3) 0.0636 1.0000 Uani . . . . . .
C53 C -0.0161(3) 0.45907(10) 0.1680(3) 0.0704 1.0000 Uani . . . . . .
C54 C 0.0134(3) 0.48085(8) 0.3694(3) 0.0599 1.0000 Uani . . . . . .
C55 C 0.72115(17) 0.60925(7) 0.05180(17) 0.0340 1.0000 Uani . . . . . .
C56 C 0.82153(18) 0.57949(8) 0.07854(19) 0.0397 1.0000 Uani . . . . . .
C57 C 0.7607(2) 0.65504(8) 0.0754(2) 0.0521 1.0000 Uani . . . . . .
C58 C 0.6683(2) 0.60466(10) -0.07362(19) 0.0535 1.0000 Uani . . . . . .
O59 O 0.6901(2) 0.50025(7) 0.36954(19) 0.0696 1.0000 Uani . . . . . .
C60 C 0.6556(3) 0.48730(10) 0.2552(3) 0.0690 1.0000 Uani . . . . . .
H51 H 0.9080 0.6678 0.4757 0.0371 1.0000 Uiso R . . . . .
H71 H 0.7101 0.6770 0.7006 0.0373 1.0000 Uiso R . . . . .
H111 H 0.5318 0.7003 0.4914 0.0353 1.0000 Uiso R . . . . .
H131 H 0.2290 0.7091 0.2756 0.0445 1.0000 Uiso R . . . . .
H171 H 0.0511 0.5564 0.3404 0.0375 1.0000 Uiso R . . . . .
H191 H 0.2036 0.4928 0.1326 0.0388 1.0000 Uiso R . . . . .
H231 H 0.5066 0.5839 -0.0095 0.0364 1.0000 Uiso R . . . . .
H313 H 0.2302 0.5720 0.6176 0.0855 1.0000 Uiso R . . . . .
H312 H 0.3168 0.6095 0.6590 0.0850 1.0000 Uiso R . . . . .
H311 H 0.1823 0.6199 0.5957 0.0856 1.0000 Uiso R . . . . .
H331 H 0.2109 0.6732 0.0233 0.1030 1.0000 Uiso R . . . . .
H332 H 0.0997 0.6585 0.0514 0.1030 1.0000 Uiso R . . . . .
H333 H 0.1628 0.6310 -0.0241 0.1031 1.0000 Uiso R . . . . .
H353 H 0.3758 0.5272 0.4294 0.0599 1.0000 Uiso R . . . . .
H352 H 0.5024 0.5271 0.4128 0.0605 1.0000 Uiso R . . . . .
H351 H 0.4040 0.5034 0.3308 0.0610 1.0000 Uiso R . . . . .
H443 H 1.0260 0.7523 0.6465 0.0999 0.422(19) Uiso R . P 1 1 .
H442 H 0.9212 0.7512 0.5438 0.0998 0.422(19) Uiso R . P 1 1 .
H441 H 1.0133 0.7151 0.5611 0.1001 0.422(19) Uiso R . P 1 1 .
H451 H 1.0549 0.6989 0.8018 0.1133 0.422(19) Uiso R . P 1 1 .
H452 H 0.9562 0.6658 0.8005 0.1129 0.422(19) Uiso R . P 1 1 .
H453 H 1.0345 0.6614 0.7128 0.1130 0.422(19) Uiso R . P 1 1 .
H463 H 0.9066 0.7588 0.7782 0.0793 0.422(19) Uiso R . P 1 1 .
H462 H 0.7974 0.7541 0.6824 0.0789 0.422(19) Uiso R . P 1 1 .
H461 H 0.8195 0.7245 0.7880 0.0794 0.422(19) Uiso R . P 1 1 .
H1441 H 0.9313 0.7463 0.8114 0.0912 0.262(14) Uiso R . P 1 2 .
H1442 H 0.8045 0.7404 0.7474 0.0910 0.262(14) Uiso R . P 1 2 .
H1443 H 0.8693 0.7044 0.8264 0.0910 0.262(14) Uiso R . P 1 2 .
H1453 H 1.0818 0.7032 0.7491 0.0962 0.262(14) Uiso R . P 1 2 .
H1452 H 1.0477 0.6747 0.6417 0.0958 0.262(14) Uiso R . P 1 2 .
H1451 H 1.0134 0.6614 0.7529 0.0962 0.262(14) Uiso R . P 1 2 .
H1463 H 0.9784 0.7632 0.6250 0.0908 0.262(14) Uiso R . P 1 2 .
H1462 H 0.8539 0.7577 0.5622 0.0908 0.262(14) Uiso R . P 1 2 .
H1461 H 0.9463 0.7311 0.5249 0.0911 0.262(14) Uiso R . P 1 2 .
H2441 H 1.0234 0.7019 0.8299 0.0871 0.316(15) Uiso R . P 1 3 .
H2442 H 0.9027 0.6871 0.8283 0.0867 0.316(15) Uiso R . P 1 3 .
H2443 H 0.9799 0.6577 0.7789 0.0870 0.316(15) Uiso R . P 1 3 .
H2453 H 0.8917 0.7656 0.7501 0.0791 0.316(15) Uiso R . P 1 3 .
H2452 H 0.8296 0.7623 0.6242 0.0786 0.316(15) Uiso R . P 1 3 .
H2451 H 0.7796 0.7406 0.7151 0.0788 0.316(15) Uiso R . P 1 3 .
H2461 H 1.0594 0.7395 0.6713 0.0849 0.316(15) Uiso R . P 1 3 .
H2462 H 0.9835 0.7329 0.5440 0.0851 0.316(15) Uiso R . P 1 3 .
H2463 H 1.0500 0.6934 0.6131 0.0848 0.316(15) Uiso R . P 1 3 .
H483 H 0.5571 0.7643 0.2460 0.1137 0.569(5) Uiso R . P 2 1 .
H482 H 0.5900 0.7302 0.3400 0.1140 0.569(5) Uiso R . P 2 1 .
H481 H 0.5121 0.7192 0.2254 0.1133 0.569(5) Uiso R . P 2 1 .
H491 H 0.4771 0.8100 0.3840 0.1239 0.569(5) Uiso R . P 2 1 .
H492 H 0.3916 0.7897 0.4466 0.1243 0.569(5) Uiso R . P 2 1 .
H493 H 0.5175 0.7737 0.4745 0.1237 0.569(5) Uiso R . P 2 1 .
H503 H 0.3737 0.7910 0.1906 0.1132 0.569(5) Uiso R . P 2 1 .
H502 H 0.2792 0.7793 0.2528 0.1131 0.569(5) Uiso R . P 2 1 .
H501 H 0.3143 0.7475 0.1702 0.1129 0.569(5) Uiso R . P 2 1 .
H1483 H 0.4389 0.7711 0.1680 0.1149 0.431(5) Uiso R . P 2 2 .
H1482 H 0.3341 0.7411 0.1648 0.1149 0.431(5) Uiso R . P 2 2 .
H1481 H 0.4574 0.7221 0.1877 0.1149 0.431(5) Uiso R . P 2 2 .
H1491 H 0.5786 0.7822 0.3374 0.1088 0.431(5) Uiso R . P 2 2 .
H1492 H 0.5564 0.7714 0.4547 0.1088 0.431(5) Uiso R . P 2 2 .
H1493 H 0.5938 0.7369 0.3841 0.1091 0.431(5) Uiso R . P 2 2 .
H1503 H 0.3813 0.8131 0.3178 0.1080 0.431(5) Uiso R . P 2 2 .
H1502 H 0.3699 0.7921 0.4302 0.1081 0.431(5) Uiso R . P 2 2 .
H1501 H 0.2791 0.7831 0.3189 0.1081 0.431(5) Uiso R . P 2 2 .
H521 H 0.1350 0.4185 0.3209 0.0986 1.0000 Uiso R . . . . .
H522 H 0.2212 0.4554 0.3774 0.1006 1.0000 Uiso R . . . . .
H523 H 0.2030 0.4415 0.2440 0.0987 1.0000 Uiso R . . . . .
H533 H -0.0367 0.4311 0.1881 0.1104 1.0000 Uiso R . . . . .
H532 H -0.0841 0.4768 0.1542 0.1102 1.0000 Uiso R . . . . .
H531 H 0.0171 0.4576 0.1004 0.1105 1.0000 Uiso R . . . . .
H543 H -0.0164 0.4538 0.3853 0.0915 1.0000 Uiso R . . . . .
H542 H -0.0517 0.5003 0.3479 0.0916 1.0000 Uiso R . . . . .
H541 H 0.0739 0.4908 0.4375 0.0916 1.0000 Uiso R . . . . .
H561 H 0.8691 0.5847 0.0306 0.0614 1.0000 Uiso R . . . . .
H562 H 0.8646 0.5809 0.1545 0.0613 1.0000 Uiso R . . . . .
H563 H 0.7966 0.5516 0.0622 0.0611 1.0000 Uiso R . . . . .
H573 H 0.8111 0.6610 0.0268 0.0812 1.0000 Uiso R . . . . .
H572 H 0.6973 0.6730 0.0521 0.0817 1.0000 Uiso R . . . . .
H571 H 0.7968 0.6593 0.1564 0.0822 1.0000 Uiso R . . . . .
H581 H 0.7246 0.6120 -0.1159 0.0845 1.0000 Uiso R . . . . .
H582 H 0.6057 0.6243 -0.0959 0.0830 1.0000 Uiso R . . . . .
H583 H 0.6405 0.5756 -0.0958 0.0826 1.0000 Uiso R . . . . .
H602 H 0.6167 0.5118 0.2068 0.1098 1.0000 Uiso R . . . . .
H601 H 0.7271 0.4766 0.2312 0.1093 1.0000 Uiso R . . . . .
H603 H 0.5995 0.4633 0.2546 0.1100 1.0000 Uiso R . . . . .
H591 H 0.7513 0.5181 0.3632 0.1074 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09494(2)
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 . O2 . 1.376(2) yes
C1 . C25 . 1.386(2) yes
C1 . C29 . 1.404(2) yes
O2 . C3 . 1.361(2) yes
C3 . C4 . 1.379(2) yes
C3 . C8 . 1.393(2) yes
C4 . C5 . 1.395(3) yes
C4 . S26 . 1.7721(18) yes
C5 . C6 . 1.394(3) yes
C5 . H51 . 0.951 no
C6 . C7 . 1.398(3) yes
C6 . C43 . 1.532(3) yes
C7 . C8 . 1.387(3) yes
C7 . H71 . 0.951 no
C8 . S9 . 1.7745(18) yes
S9 . C10 . 1.7864(18) yes
S9 . O36 . 1.4273(15) yes
S9 . O37 . 1.4410(14) yes
C10 . C11 . 1.394(3) yes
C10 . C27 . 1.394(3) yes
C11 . C12 . 1.387(3) yes
C11 . H111 . 0.983 no
C12 . C13 . 1.387(3) yes
C12 . C47 . 1.527(3) yes
C13 . C14 . 1.386(3) yes
C13 . H131 . 0.925 no
C14 . S15 . 1.7780(19) yes
C14 . C27 . 1.394(3) yes
S15 . C16 . 1.772(2) yes
S15 . O38 . 1.4351(17) yes
S15 . O39 . 1.4341(19) yes
C16 . C17 . 1.397(3) yes
C16 . C28 . 1.395(3) yes
C17 . C18 . 1.396(3) yes
C17 . H171 . 0.937 no
C18 . C19 . 1.398(3) yes
C18 . C51 . 1.532(3) yes
C19 . C20 . 1.391(3) yes
C19 . H191 . 0.956 no
C20 . S21 . 1.769(2) yes
C20 . C28 . 1.392(3) yes
S21 . C22 . 1.7880(18) yes
S21 . O40 . 1.4360(19) yes
S21 . O41 . 1.4355(17) yes
C22 . C23 . 1.399(3) yes
C22 . C29 . 1.383(2) yes
C23 . C24 . 1.390(3) yes
C23 . H231 . 0.944 no
C24 . C25 . 1.420(3) yes
C24 . C55 . 1.542(2) yes
C25 . S26 . 1.8000(18) yes
S26 . O42 . 1.4888(16) yes
C27 . O30 . 1.355(2) yes
C28 . O32 . 1.369(2) yes
C29 . O34 . 1.361(2) yes
O30 . C31 . 1.447(3) yes
C31 . H313 . 0.984 no
C31 . H312 . 0.995 no
C31 . H311 . 1.017 no
O32 . C33 . 1.449(3) yes
C33 . H331 . 0.919 no
C33 . H332 . 0.954 no
C33 . H333 . 0.962 no
O34 . C35 . 1.449(2) yes
C35 . H353 . 0.970 no
C35 . H352 . 0.959 no
C35 . H351 . 0.958 no
C43 . C44 . 1.538(5) yes
C43 . C45 . 1.543(5) yes
C43 . C46 . 1.542(5) yes
C43 . C144 . 1.536(5) yes
C43 . C145 . 1.539(5) yes
C43 . C146 . 1.548(5) yes
C43 . C244 . 1.548(5) yes
C43 . C245 . 1.542(5) yes
C43 . C246 . 1.539(5) yes
C44 . H443 . 0.969 no
C44 . H442 . 0.977 no
C44 . H441 . 0.971 no
C45 . H451 . 0.981 no
C45 . H452 . 0.980 no
C45 . H453 . 0.974 no
C46 . H463 . 0.957 no
C46 . H462 . 0.975 no
C46 . H461 . 0.946 no
C144 . H1441 . 0.962 no
C144 . H1442 . 0.968 no
C144 . H1443 . 0.963 no
C145 . H1453 . 0.971 no
C145 . H1452 . 0.963 no
C145 . H1451 . 0.966 no
C146 . H1463 . 0.964 no
C146 . H1462 . 0.958 no
C146 . H1461 . 0.969 no
C244 . H2441 . 0.965 no
C244 . H2442 . 0.957 no
C244 . H2443 . 0.965 no
C245 . H2453 . 0.959 no
C245 . H2452 . 0.955 no
C245 . H2451 . 0.959 no
C246 . H2461 . 0.993 no
C246 . H2462 . 0.998 no
C246 . H2463 . 0.995 no
C47 . C48 . 1.534(4) yes
C47 . C49 . 1.522(4) yes
C47 . C50 . 1.537(4) yes
C47 . C148 . 1.524(4) yes
C47 . C149 . 1.539(4) yes
C47 . C150 . 1.534(4) yes
C48 . H483 . 0.961 no
C48 . H482 . 0.962 no
C48 . H481 . 0.953 no
C49 . H491 . 0.971 no
C49 . H492 . 0.961 no
C49 . H493 . 0.978 no
C50 . H503 . 0.955 no
C50 . H502 . 0.953 no
C50 . H501 . 0.954 no
C148 . H1483 . 0.974 no
C148 . H1482 . 0.964 no
C148 . H1481 . 0.965 no
C149 . H1491 . 0.957 no
C149 . H1492 . 0.955 no
C149 . H1493 . 0.957 no
C150 . H1503 . 0.963 no
C150 . H1502 . 0.955 no
C150 . H1501 . 0.967 no
C51 . C52 . 1.536(3) yes
C51 . C53 . 1.527(4) yes
C51 . C54 . 1.522(3) yes
C52 . H521 . 0.970 no
C52 . H522 . 1.032 no
C52 . H523 . 0.982 no
C53 . H533 . 0.977 no
C53 . H532 . 0.991 no
C53 . H531 . 1.003 no
C54 . H543 . 0.977 no
C54 . H542 . 0.999 no
C54 . H541 . 1.029 no
C55 . C56 . 1.533(3) yes
C55 . C57 . 1.549(3) yes
C55 . C58 . 1.526(3) yes
C56 . H561 . 0.934 no
C56 . H562 . 0.957 no
C56 . H563 . 0.950 no
C57 . H573 . 0.971 no
C57 . H572 . 0.957 no
C57 . H571 . 0.996 no
C58 . H581 . 0.983 no
C58 . H582 . 0.981 no
C58 . H583 . 1.007 no
O59 . C60 . 1.424(4) yes
O59 . H591 . 0.961 no
C60 . H602 . 1.031 no
C60 . H601 . 1.046 no
C60 . H603 . 1.030 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
O2 . C1 . C25 . 124.80(16) yes
O2 . C1 . C29 . 112.87(15) yes
C25 . C1 . C29 . 122.33(16) yes
C1 . O2 . C3 . 119.92(14) yes
O2 . C3 . C4 . 123.37(16) yes
O2 . C3 . C8 . 117.58(15) yes
C4 . C3 . C8 . 119.04(16) yes
C3 . C4 . C5 . 120.64(17) yes
C3 . C4 . S26 . 120.09(14) yes
C5 . C4 . S26 . 118.87(14) yes
C4 . C5 . C6 . 121.24(18) yes
C4 . C5 . H51 . 118.2 no
C6 . C5 . H51 . 120.6 no
C5 . C6 . C7 . 117.23(17) yes
C5 . C6 . C43 . 121.34(18) yes
C7 . C6 . C43 . 121.42(18) yes
C6 . C7 . C8 . 121.78(17) yes
C6 . C7 . H71 . 123.0 no
C8 . C7 . H71 . 115.2 no
C3 . C8 . C7 . 120.05(17) yes
C3 . C8 . S9 . 120.15(13) yes
C7 . C8 . S9 . 119.68(14) yes
C8 . S9 . C10 . 102.14(8) yes
C8 . S9 . O36 . 109.60(9) yes
C10 . S9 . O36 . 111.58(9) yes
C8 . S9 . O37 . 106.31(9) yes
C10 . S9 . O37 . 106.39(9) yes
O36 . S9 . O37 . 119.34(9) yes
S9 . C10 . C11 . 115.95(14) yes
S9 . C10 . C27 . 123.49(14) yes
C11 . C10 . C27 . 120.51(17) yes
C10 . C11 . C12 . 122.47(17) yes
C10 . C11 . H111 . 118.3 no
C12 . C11 . H111 . 119.2 no
C11 . C12 . C13 . 116.86(18) yes
C11 . C12 . C47 . 121.17(17) yes
C13 . C12 . C47 . 121.97(18) yes
C12 . C13 . C14 . 121.05(19) yes
C12 . C13 . H131 . 121.0 no
C14 . C13 . H131 . 117.9 no
C13 . C14 . S15 . 117.55(15) yes
C13 . C14 . C27 . 122.32(17) yes
S15 . C14 . C27 . 120.12(15) yes
C14 . S15 . C16 . 103.56(9) yes
C14 . S15 . O38 . 107.45(9) yes
C16 . S15 . O38 . 109.71(11) yes
C14 . S15 . O39 . 109.12(10) yes
C16 . S15 . O39 . 108.38(10) yes
O38 . S15 . O39 . 117.70(11) yes
S15 . C16 . C17 . 118.82(16) yes
S15 . C16 . C28 . 119.33(15) yes
C17 . C16 . C28 . 121.67(18) yes
C16 . C17 . C18 . 120.60(19) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 119.3 no
C17 . C18 . C19 . 117.48(17) yes
C17 . C18 . C51 . 122.69(17) yes
C19 . C18 . C51 . 119.79(17) yes
C18 . C19 . C20 . 121.53(19) yes
C18 . C19 . H191 . 119.6 no
C20 . C19 . H191 . 118.8 no
C19 . C20 . S21 . 117.46(16) yes
C19 . C20 . C28 . 121.04(18) yes
S21 . C20 . C28 . 121.03(15) yes
C20 . S21 . C22 . 106.85(9) yes
C20 . S21 . O40 . 106.80(10) yes
C22 . S21 . O40 . 106.84(10) yes
C20 . S21 . O41 . 110.33(10) yes
C22 . S21 . O41 . 106.91(9) yes
O40 . S21 . O41 . 118.52(11) yes
S21 . C22 . C23 . 114.32(13) yes
S21 . C22 . C29 . 123.98(14) yes
C23 . C22 . C29 . 121.50(16) yes
C22 . C23 . C24 . 122.36(16) yes
C22 . C23 . H231 . 117.4 no
C24 . C23 . H231 . 120.1 no
C23 . C24 . C25 . 116.20(16) yes
C23 . C24 . C55 . 120.46(16) yes
C25 . C24 . C55 . 123.34(16) yes
C24 . C25 . C1 . 120.75(16) yes
C24 . C25 . S26 . 121.44(13) yes
C1 . C25 . S26 . 117.03(13) yes
C25 . S26 . C4 . 96.70(8) yes
C25 . S26 . O42 . 105.96(8) yes
C4 . S26 . O42 . 106.00(9) yes
C10 . C27 . C14 . 116.75(16) yes
C10 . C27 . O30 . 123.72(17) yes
C14 . C27 . O30 . 119.42(17) yes
C16 . C28 . C20 . 117.41(17) yes
C16 . C28 . O32 . 121.20(19) yes
C20 . C28 . O32 . 120.92(19) yes
C1 . C29 . C22 . 116.55(16) yes
C1 . C29 . O34 . 119.88(15) yes
C22 . C29 . O34 . 123.37(16) yes
C27 . O30 . C31 . 115.12(17) yes
O30 . C31 . H313 . 106.4 no
O30 . C31 . H312 . 107.2 no
H313 . C31 . H312 . 108.4 no
O30 . C31 . H311 . 110.1 no
H313 . C31 . H311 . 110.3 no
H312 . C31 . H311 . 114.1 no
C28 . O32 . C33 . 114.44(18) yes
O32 . C33 . H331 . 105.6 no
O32 . C33 . H332 . 108.8 no
H331 . C33 . H332 . 112.5 no
O32 . C33 . H333 . 107.4 no
H331 . C33 . H333 . 109.1 no
H332 . C33 . H333 . 113.1 no
C29 . O34 . C35 . 115.46(15) yes
O34 . C35 . H353 . 108.0 no
O34 . C35 . H352 . 109.6 no
H353 . C35 . H352 . 113.7 no
O34 . C35 . H351 . 109.7 no
H353 . C35 . H351 . 105.1 no
H352 . C35 . H351 . 110.5 no
C6 . C43 . C44 . 111.6(4) yes
C6 . C43 . C45 . 107.0(4) yes
C44 . C43 . C45 . 108.9(5) yes
C6 . C43 . C46 . 111.0(4) yes
C44 . C43 . C46 . 107.3(5) yes
C45 . C43 . C46 . 111.1(5) yes
C6 . C43 . C144 . 114.4(6) yes
C6 . C43 . C145 . 107.8(6) yes
C144 . C43 . C145 . 112.1(6) yes
C6 . C43 . C146 . 103.6(6) yes
C144 . C43 . C146 . 110.2(7) yes
C145 . C43 . C146 . 108.3(6) yes
C6 . C43 . C244 . 107.6(4) yes
C6 . C43 . C245 . 107.6(5) yes
C244 . C43 . C245 . 108.4(6) yes
C6 . C43 . C246 . 114.6(5) yes
C244 . C43 . C246 . 108.2(6) yes
C245 . C43 . C246 . 110.3(6) yes
C43 . C44 . H443 . 109.4 no
C43 . C44 . H442 . 112.7 no
H443 . C44 . H442 . 108.2 no
C43 . C44 . H441 . 108.5 no
H443 . C44 . H441 . 107.8 no
H442 . C44 . H441 . 110.1 no
C43 . C45 . H451 . 110.3 no
C43 . C45 . H452 . 105.9 no
H451 . C45 . H452 . 109.9 no
C43 . C45 . H453 . 111.0 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 110.2 no
C43 . C46 . H463 . 110.8 no
C43 . C46 . H462 . 107.4 no
H463 . C46 . H462 . 108.8 no
C43 . C46 . H461 . 110.3 no
H463 . C46 . H461 . 109.8 no
H462 . C46 . H461 . 109.7 no
C43 . C144 . H1441 . 108.8 no
C43 . C144 . H1442 . 107.7 no
H1441 . C144 . H1442 . 110.5 no
C43 . C144 . H1443 . 109.3 no
H1441 . C144 . H1443 . 109.4 no
H1442 . C144 . H1443 . 111.2 no
C43 . C145 . H1453 . 110.8 no
C43 . C145 . H1452 . 111.3 no
H1453 . C145 . H1452 . 108.7 no
C43 . C145 . H1451 . 107.3 no
H1453 . C145 . H1451 . 109.7 no
H1452 . C145 . H1451 . 109.1 no
C43 . C146 . H1463 . 109.9 no
C43 . C146 . H1462 . 111.4 no
H1463 . C146 . H1462 . 108.1 no
C43 . C146 . H1461 . 109.5 no
H1463 . C146 . H1461 . 109.1 no
H1462 . C146 . H1461 . 108.9 no
C43 . C244 . H2441 . 111.0 no
C43 . C244 . H2442 . 106.9 no
H2441 . C244 . H2442 . 107.9 no
C43 . C244 . H2443 . 112.6 no
H2441 . C244 . H2443 . 110.3 no
H2442 . C244 . H2443 . 107.8 no
C43 . C245 . H2453 . 112.9 no
C43 . C245 . H2452 . 106.0 no
H2453 . C245 . H2452 . 108.5 no
C43 . C245 . H2451 . 111.4 no
H2453 . C245 . H2451 . 109.4 no
H2452 . C245 . H2451 . 108.4 no
C43 . C246 . H2461 . 108.6 no
C43 . C246 . H2462 . 112.1 no
H2461 . C246 . H2462 . 110.1 no
C43 . C246 . H2463 . 106.2 no
H2461 . C246 . H2463 . 110.2 no
H2462 . C246 . H2463 . 109.6 no
C12 . C47 . C48 . 108.5(2) yes
C12 . C47 . C49 . 109.8(2) yes
C48 . C47 . C49 . 109.6(4) yes
C12 . C47 . C50 . 113.0(2) yes
C48 . C47 . C50 . 106.5(4) yes
C49 . C47 . C50 . 109.2(4) yes
C12 . C47 . C148 . 108.9(3) yes
C12 . C47 . C149 . 112.4(3) yes
C148 . C47 . C149 . 109.8(5) yes
C12 . C47 . C150 . 108.8(3) yes
C148 . C47 . C150 . 111.1(5) yes
C149 . C47 . C150 . 105.9(5) yes
C47 . C48 . H483 . 112.0 no
C47 . C48 . H482 . 111.3 no
H483 . C48 . H482 . 109.3 no
C47 . C48 . H481 . 108.8 no
H483 . C48 . H481 . 107.8 no
H482 . C48 . H481 . 107.4 no
C47 . C49 . H491 . 109.5 no
C47 . C49 . H492 . 109.6 no
H491 . C49 . H492 . 109.4 no
C47 . C49 . H493 . 107.8 no
H491 . C49 . H493 . 110.4 no
H492 . C49 . H493 . 110.1 no
C47 . C50 . H503 . 108.9 no
C47 . C50 . H502 . 106.9 no
H503 . C50 . H502 . 111.0 no
C47 . C50 . H501 . 109.8 no
H503 . C50 . H501 . 110.1 no
H502 . C50 . H501 . 110.0 no
C47 . C148 . H1483 . 108.4 no
C47 . C148 . H1482 . 108.2 no
H1483 . C148 . H1482 . 111.2 no
C47 . C148 . H1481 . 106.5 no
H1483 . C148 . H1481 . 110.6 no
H1482 . C148 . H1481 . 111.8 no
C47 . C149 . H1491 . 111.7 no
C47 . C149 . H1492 . 110.8 no
H1491 . C149 . H1492 . 109.2 no
C47 . C149 . H1493 . 109.7 no
H1491 . C149 . H1493 . 108.5 no
H1492 . C149 . H1493 . 106.8 no
C47 . C150 . H1503 . 108.3 no
C47 . C150 . H1502 . 110.3 no
H1503 . C150 . H1502 . 109.1 no
C47 . C150 . H1501 . 109.4 no
H1503 . C150 . H1501 . 110.0 no
H1502 . C150 . H1501 . 109.8 no
C18 . C51 . C52 . 109.60(17) yes
C18 . C51 . C53 . 108.17(19) yes
C52 . C51 . C53 . 109.5(2) yes
C18 . C51 . C54 . 112.15(17) yes
C52 . C51 . C54 . 107.2(2) yes
C53 . C51 . C54 . 110.2(2) yes
C51 . C52 . H521 . 108.5 no
C51 . C52 . H522 . 111.2 no
H521 . C52 . H522 . 109.0 no
C51 . C52 . H523 . 109.8 no
H521 . C52 . H523 . 107.8 no
H522 . C52 . H523 . 110.4 no
C51 . C53 . H533 . 106.9 no
C51 . C53 . H532 . 108.6 no
H533 . C53 . H532 . 108.0 no
C51 . C53 . H531 . 111.3 no
H533 . C53 . H531 . 109.9 no
H532 . C53 . H531 . 112.0 no
C51 . C54 . H543 . 109.1 no
C51 . C54 . H542 . 108.9 no
H543 . C54 . H542 . 106.9 no
C51 . C54 . H541 . 107.6 no
H543 . C54 . H541 . 110.4 no
H542 . C54 . H541 . 113.9 no
C24 . C55 . C56 . 111.26(16) yes
C24 . C55 . C57 . 109.36(17) yes
C56 . C55 . C57 . 110.16(19) yes
C24 . C55 . C58 . 110.53(17) yes
C56 . C55 . C58 . 106.81(19) yes
C57 . C55 . C58 . 108.7(2) yes
C55 . C56 . H561 . 110.3 no
C55 . C56 . H562 . 114.6 no
H561 . C56 . H562 . 108.3 no
C55 . C56 . H563 . 109.5 no
H561 . C56 . H563 . 104.8 no
H562 . C56 . H563 . 109.0 no
C55 . C57 . H573 . 106.8 no
C55 . C57 . H572 . 108.3 no
H573 . C57 . H572 . 106.9 no
C55 . C57 . H571 . 111.4 no
H573 . C57 . H571 . 112.3 no
H572 . C57 . H571 . 110.9 no
C55 . C58 . H581 . 108.4 no
C55 . C58 . H582 . 109.9 no
H581 . C58 . H582 . 107.8 no
C55 . C58 . H583 . 113.5 no
H581 . C58 . H583 . 108.4 no
H582 . C58 . H583 . 108.7 no
C60 . O59 . H591 . 98.9 no
O59 . C60 . H602 . 109.5 no
O59 . C60 . H601 . 106.9 no
H602 . C60 . H601 . 113.4 no
O59 . C60 . H603 . 105.7 no
H602 . C60 . H603 . 110.0 no
H601 . C60 . H603 . 111.1 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
C5 . H51 . O39 1_655 138 0.95 2.47 3.245(3) yes
C31 . H313 . O59 2_666 140 0.98 2.50 3.317(7) yes
C33 . H332 . O38 . 128 0.95 2.45 3.122(7) yes
C33 . H333 . O41 . 129 0.96 2.40 3.093(7) yes
C146 . H1463 . O38 4_665 158 0.97 2.56 3.468(7) yes
C50 . H503 . O37 4_564 148 0.96 2.57 3.425(7) yes
C149 . H1491 . O37 4_564 144 0.96 2.56 3.384(7) yes
C54 . H542 . O42 1_455 155 1.00 2.48 3.411(3) yes
C58 . H582 . O37 1_554 127 0.98 2.50 3.188(3) yes
O59 . H591 . O42 . 162 0.96 1.86 2.794(3) 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1846766'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-11-07 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          
; 
? 
;
_cell_length_a                   20.44879(13)
_cell_length_b                   26.48153(12)
_cell_length_c                   18.22756(11)
_cell_angle_alpha                90
_cell_angle_beta                 116.4400(8)
_cell_angle_gamma                90
_cell_volume                     8838.06(11)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 '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'


_cell_formula_units_Z            8

_chemical_formula_sum            'C43 H52 O12 S4'
_chemical_formula_moiety         'C43 H52 O12 S4'
_chemical_compound_source        ?
_chemical_formula_weight         889.14


_cell_measurement_reflns_used    67895
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.220
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_max          0.370

_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3760
_exptl_absorpt_coefficient_mu    2.483

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.58
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_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      120
_diffrn_ambient_pressure         101
_diffrn_reflns_number            105177
_reflns_number_total             15777
_diffrn_reflns_av_R_equivalents  0.038

_diffrn_reflns_theta_min         3.338
_diffrn_reflns_theta_max         67.145
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        67.145
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -24
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   1.43
_oxford_diffrn_Wilson_scale      0.24

_atom_sites_solution_primary     other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.38
_refine_diff_density_max         0.50

_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     49
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         15777
_oxford_refine_ls_R_factor_ref   0.0348
_refine_ls_wR_factor_ref         0.0772
_refine_ls_goodness_of_fit_ref   1.1986
_refine_ls_shift/su_max          0.0017984
_refine_ls_shift/su_mean         0.0000814

_oxford_reflns_number_all        15777
_refine_ls_R_factor_all          0.0348
_refine_ls_wR_factor_all         0.0772

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15045
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_gt          0.0768


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_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: 
 957. 0.158E+04 955. 389. 85.1 
;

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 0.63644(8) 0.33842(6) 0.32172(9) 0.0195 1.0000 Uani . . . . . .
S2 S 0.67084(2) 0.326133(14) 0.24878(2) 0.0201 1.0000 Uani . . . . . .
C3 C 0.72369(9) 0.27069(6) 0.29162(9) 0.0207 1.0000 Uani . . . . . .
C4 C 0.79899(9) 0.27274(6) 0.32280(10) 0.0231 1.0000 Uani . . . . . .
C5 C 0.84327(9) 0.23220(7) 0.36739(10) 0.0242 1.0000 Uani . . . . . .
C6 C 0.80920(9) 0.19037(6) 0.38091(10) 0.0243 1.0000 Uani . . . . . .
C7 C 0.73312(9) 0.18759(6) 0.34643(10) 0.0214 1.0000 Uani . . . . . .
S8 S 0.69016(2) 0.131605(14) 0.35290(2) 0.0216 1.0000 Uani . . . . . .
C9 C 0.60650(8) 0.15475(6) 0.34946(9) 0.0192 1.0000 Uani . . . . . .
C10 C 0.56226(9) 0.13033(6) 0.38114(9) 0.0205 1.0000 Uani . . . . . .
C11 C 0.49076(9) 0.14753(6) 0.35150(9) 0.0207 1.0000 Uani . . . . . .
C12 C 0.46202(8) 0.18588(6) 0.29328(9) 0.0180 1.0000 Uani . . . . . .
S13 S 0.365812(19) 0.196783(14) 0.25027(2) 0.0182 1.0000 Uani . . . . . .
C14 C 0.35433(8) 0.26265(6) 0.23090(9) 0.0173 1.0000 Uani . . . . . .
C15 C 0.31074(8) 0.27896(6) 0.15155(9) 0.0185 1.0000 Uani . . . . . .
C16 C 0.30788(8) 0.33025(6) 0.13100(9) 0.0191 1.0000 Uani . . . . . .
C17 C 0.35290(8) 0.36304(6) 0.19200(9) 0.0193 1.0000 Uani . . . . . .
C18 C 0.39621(8) 0.34640(6) 0.27131(9) 0.0184 1.0000 Uani . . . . . .
S19 S 0.45895(2) 0.389716(14) 0.34093(2) 0.0208 1.0000 Uani . . . . . .
C20 C 0.54575(8) 0.36346(6) 0.36297(10) 0.0203 1.0000 Uani . . . . . .
C21 C 0.59131(9) 0.35041(6) 0.44327(10) 0.0237 1.0000 Uani . . . . . .
C22 C 0.66172(9) 0.33215(6) 0.46560(10) 0.0241 1.0000 Uani . . . . . .
C23 C 0.68315(9) 0.32777(6) 0.40349(10) 0.0230 1.0000 Uani . . . . . .
C24 C 0.69025(8) 0.22684(6) 0.30107(9) 0.0197 1.0000 Uani . . . . . .
O25 O 0.61586(6) 0.22529(4) 0.26521(7) 0.0213 1.0000 Uani . . . . . .
C26 C 0.57832(8) 0.19588(6) 0.29604(9) 0.0182 1.0000 Uani . . . . . .
C27 C 0.50557(8) 0.21128(6) 0.26571(9) 0.0167 1.0000 Uani . . . . . .
C28 C 0.39646(8) 0.29619(6) 0.29302(9) 0.0176 1.0000 Uani . . . . . .
C29 C 0.56621(8) 0.35704(6) 0.29977(9) 0.0184 1.0000 Uani . . . . . .
O30 O 0.48179(6) 0.25250(4) 0.21621(6) 0.0192 1.0000 Uani . . . . . .
C31 C 0.46942(9) 0.24585(6) 0.13255(9) 0.0247 1.0000 Uani . . . . . .
O32 O 0.44358(6) 0.27888(4) 0.36908(6) 0.0220 1.0000 Uani . . . . . .
C33 C 0.41337(11) 0.27597(8) 0.42723(11) 0.0345 1.0000 Uani . . . . . .
O34 O 0.51587(6) 0.36608(4) 0.22114(6) 0.0208 1.0000 Uani . . . . . .
C35 C 0.52787(10) 0.40952(6) 0.18143(11) 0.0284 1.0000 Uani . . . . . .
O36 O 0.72085(6) 0.36570(4) 0.25527(8) 0.0293 1.0000 Uani . . . . . .
O37 O 0.61221(6) 0.31454(4) 0.17044(7) 0.0246 1.0000 Uani . . . . . .
O38 O 0.73814(6) 0.10735(5) 0.42757(8) 0.0301 1.0000 Uani . . . . . .
O39 O 0.66759(7) 0.10474(5) 0.27727(8) 0.0317 1.0000 Uani . . . . . .
O40 O 0.34233(6) 0.18253(4) 0.31068(7) 0.0267 1.0000 Uani . . . . . .
O41 O 0.33410(6) 0.17192(4) 0.17207(7) 0.0249 1.0000 Uani . . . . . .
O42 O 0.45173(6) 0.39017(5) 0.41571(7) 0.0288 1.0000 Uani . . . . . .
O43 O 0.45079(6) 0.43635(4) 0.29743(7) 0.0265 1.0000 Uani . . . . . .
C44 C 0.92622(9) 0.23617(7) 0.39978(12) 0.0346 1.0000 Uani . . . . . .
C45 C 0.95338(12) 0.28364(9) 0.45358(18) 0.0633 1.0000 Uani . . . . . .
C46 C 0.94387(13) 0.23947(12) 0.32670(17) 0.0693 1.0000 Uani . . . . . .
C47 C 0.96541(10) 0.19006(8) 0.45137(12) 0.0353 1.0000 Uani . . . . . .
C48 C 0.58865(9) 0.08810(7) 0.44675(10) 0.0267 1.0000 Uani . . . . . .
C49 C 0.65074(11) 0.10863(8) 0.52627(10) 0.0349 1.0000 Uani . . . . . .
C50 C 0.61138(10) 0.04017(7) 0.41621(11) 0.0327 1.0000 Uani . . . . . .
C51 C 0.52712(11) 0.07184(9) 0.46858(14) 0.0450 1.0000 Uani . . . . . .
C52 C 0.26175(9) 0.34772(6) 0.04290(10) 0.0237 1.0000 Uani . . . . . .
C53 C 0.18259(9) 0.33013(7) 0.01405(10) 0.0297 1.0000 Uani . . . . . .
C54 C 0.26160(12) 0.40540(7) 0.03493(11) 0.0380 1.0000 Uani . . . . . .
C55 C 0.29474(10) 0.32526(6) -0.01093(10) 0.0272 1.0000 Uani . . . . . .
C56 C 0.71062(9) 0.31501(7) 0.55349(10) 0.0345 1.0000 Uani D U . . . .
C57 C 0.71706(18) 0.35902(14) 0.61187(17) 0.0598 0.788(5) Uani D U P 1 1 .
C58 C 0.78776(15) 0.30319(17) 0.56597(19) 0.0513 0.788(5) Uani D U P 1 1 .
C59 C 0.6758(2) 0.26953(15) 0.5714(2) 0.0712 0.788(5) Uani D U P 1 1 .
C257 C 0.7897(4) 0.3330(6) 0.5867(7) 0.0591 0.212(5) Uani D U P 1 2 .
C258 C 0.7139(7) 0.25631(19) 0.5515(6) 0.0538 0.212(5) Uani D U P 1 2 .
C259 C 0.6827(6) 0.3268(5) 0.6172(5) 0.0496 0.212(5) Uani D U P 1 2 .
C101 C 1.13310(9) 0.52942(6) 0.37404(10) 0.0207 1.0000 Uani . . . . . .
S102 S 1.15986(2) 0.525242(14) 0.48146(2) 0.0222 1.0000 Uani . . . . . .
C103 C 1.21731(9) 0.47100(6) 0.50726(9) 0.0201 1.0000 Uani . . . . . .
C104 C 1.29242(9) 0.47727(6) 0.54895(9) 0.0209 1.0000 Uani . . . . . .
C105 C 1.34133(8) 0.43765(6) 0.55967(9) 0.0191 1.0000 Uani . . . . . .
C106 C 1.31184(8) 0.39116(6) 0.52556(9) 0.0205 1.0000 Uani . . . . . .
C107 C 1.23632(8) 0.38465(6) 0.48510(9) 0.0203 1.0000 Uani . . . . . .
S108 S 1.19941(2) 0.325250(14) 0.44667(3) 0.0242 1.0000 Uani . . . . . .
C109 C 1.12143(8) 0.34294(6) 0.35424(9) 0.0188 1.0000 Uani . . . . . .
C110 C 1.08853(8) 0.31525(6) 0.27946(9) 0.0187 1.0000 Uani . . . . . .
C111 C 1.01856(8) 0.33068(6) 0.22441(9) 0.0190 1.0000 Uani . . . . . .
C112 C 0.98120(8) 0.36951(6) 0.24081(9) 0.0176 1.0000 Uani . . . . . .
S113 S 0.886717(19) 0.375550(14) 0.17042(2) 0.0192 1.0000 Uani . . . . . .
C114 C 0.86759(8) 0.44125(6) 0.16512(9) 0.0198 1.0000 Uani . . . . . .
C115 C 0.81658(8) 0.45781(6) 0.19095(9) 0.0202 1.0000 Uani . . . . . .
C116 C 0.80737(8) 0.50940(6) 0.20001(9) 0.0213 1.0000 Uani . . . . . .
C117 C 0.85325(8) 0.54266(6) 0.18578(9) 0.0217 1.0000 Uani . . . . . .
C118 C 0.90418(8) 0.52589(6) 0.16049(9) 0.0210 1.0000 Uani . . . . . .
S119 S 0.96767(2) 0.570089(15) 0.15692(2) 0.0220 1.0000 Uani . . . . . .
C120 C 1.05218(9) 0.54775(6) 0.23475(10) 0.0212 1.0000 Uani . . . . . .
C121 C 1.10263(9) 0.52929(6) 0.20976(10) 0.0228 1.0000 Uani . . . . . .
C122 C 1.17026(9) 0.51138(6) 0.26677(10) 0.0227 1.0000 Uani . . . . . .
C123 C 1.18417(9) 0.51288(6) 0.34825(10) 0.0230 1.0000 Uani . . . . . .
C124 C 1.18861(8) 0.42358(6) 0.47493(9) 0.0194 1.0000 Uani . . . . . .
O125 O 1.11482(6) 0.41791(4) 0.43213(6) 0.0213 1.0000 Uani . . . . . .
C126 C 1.08572(8) 0.38514(6) 0.36634(9) 0.0179 1.0000 Uani . . . . . .
C127 C 1.01406(8) 0.39823(6) 0.31102(9) 0.0177 1.0000 Uani . . . . . .
C128 C 0.91125(8) 0.47444(6) 0.14769(9) 0.0202 1.0000 Uani . . . . . .
C129 C 1.06526(8) 0.54774(6) 0.31676(10) 0.0202 1.0000 Uani . . . . . .
O130 O 0.98209(6) 0.44013(4) 0.32335(6) 0.0225 1.0000 Uani . . . . . .
C131 C 0.95989(10) 0.43833(8) 0.38830(11) 0.0317 1.0000 Uani . . . . . .
O132 O 0.96536(6) 0.45693(4) 0.12967(7) 0.0235 1.0000 Uani . . . . . .
C133 C 0.94396(12) 0.44974(8) 0.04312(11) 0.0365 1.0000 Uani . . . . . .
O134 O 1.01096(6) 0.56207(4) 0.33635(7) 0.0244 1.0000 Uani . . . . . .
C135 C 1.02097(11) 0.61029(7) 0.37663(12) 0.0365 1.0000 Uani . . . . . .
O136 O 1.09800(7) 0.51549(5) 0.49612(7) 0.0283 1.0000 Uani . . . . . .
O137 O 1.20582(7) 0.56781(4) 0.52072(8) 0.0320 1.0000 Uani . . . . . .
O138 O 1.17010(7) 0.30337(5) 0.49753(8) 0.0365 1.0000 Uani . . . . . .
O139 O 1.25468(7) 0.29812(5) 0.43529(9) 0.0382 1.0000 Uani . . . . . .
O140 O 0.87808(6) 0.35685(4) 0.09288(7) 0.0272 1.0000 Uani . . . . . .
O141 O 0.84671(6) 0.35192(4) 0.20880(7) 0.0266 1.0000 Uani . . . . . .
O142 O 0.97092(6) 0.56596(5) 0.08005(7) 0.0282 1.0000 Uani . . . . . .
O143 O 0.95146(7) 0.61849(4) 0.18056(8) 0.0282 1.0000 Uani . . . . . .
C144 C 1.42380(8) 0.44686(6) 0.60429(9) 0.0208 1.0000 Uani . . . . . .
C145 C 1.44484(9) 0.48439(7) 0.55433(10) 0.0263 1.0000 Uani . . . . . .
C146 C 1.44323(9) 0.46846(7) 0.68966(10) 0.0273 1.0000 Uani . . . . . .
C147 C 1.46749(9) 0.39809(6) 0.61518(10) 0.0264 1.0000 Uani . . . . . .
C148 C 1.12354(9) 0.27084(6) 0.25458(10) 0.0227 1.0000 Uani . . . . . .
C149 C 1.19351(11) 0.28886(7) 0.25088(14) 0.0372 1.0000 Uani . . . . . .
C150 C 1.13798(9) 0.22592(6) 0.31273(11) 0.0261 1.0000 Uani . . . . . .
C151 C 1.07281(11) 0.25101(8) 0.16881(11) 0.0377 1.0000 Uani . . . . . .
C152 C 0.75180(9) 0.53010(6) 0.22764(10) 0.0244 1.0000 Uani . . . . . .
C153 C 0.69182(10) 0.55783(8) 0.15574(12) 0.0385 1.0000 Uani . . . . . .
C154 C 0.78940(11) 0.56697(8) 0.29936(12) 0.0380 1.0000 Uani . . . . . .
C155 C 0.71757(12) 0.48772(7) 0.25572(14) 0.0406 1.0000 Uani . . . . . .
C156 C 1.22527(10) 0.48688(7) 0.24190(11) 0.0289 1.0000 Uani . . . . . .
C157 C 1.21307(10) 0.50438(7) 0.15758(11) 0.0311 1.0000 Uani . . . . . .
C158 C 1.30389(10) 0.50022(9) 0.30354(12) 0.0420 1.0000 Uani . . . . . .
C159 C 1.21367(15) 0.42958(8) 0.24182(17) 0.0535 1.0000 Uani . . . . . .
H41 H 0.8213 0.3030 0.3146 0.0285 1.0000 Uiso R . . . . .
H61 H 0.8373 0.1628 0.4138 0.0287 1.0000 Uiso R . . . . .
H111 H 0.4595 0.1332 0.3718 0.0239 1.0000 Uiso R . . . . .
H151 H 0.2822 0.2541 0.1101 0.0215 1.0000 Uiso R . . . . .
H171 H 0.3552 0.3978 0.1796 0.0232 1.0000 Uiso R . . . . .
H211 H 0.5736 0.3545 0.4833 0.0266 1.0000 Uiso R . . . . .
H231 H 0.7311 0.3174 0.4160 0.0258 1.0000 Uiso R . . . . .
H312 H 0.4629 0.2787 0.1077 0.0379 1.0000 Uiso R . . . . .
H311 H 0.5099 0.2276 0.1299 0.0371 1.0000 Uiso R . . . . .
H313 H 0.4235 0.2269 0.1028 0.0368 1.0000 Uiso R . . . . .
H332 H 0.4506 0.2634 0.4776 0.0527 1.0000 Uiso R . . . . .
H331 H 0.3989 0.3092 0.4359 0.0522 1.0000 Uiso R . . . . .
H333 H 0.3708 0.2539 0.4058 0.0522 1.0000 Uiso R . . . . .
H351 H 0.4939 0.4079 0.1229 0.0445 1.0000 Uiso R . . . . .
H353 H 0.5177 0.4398 0.2054 0.0434 1.0000 Uiso R . . . . .
H352 H 0.5785 0.4108 0.1882 0.0441 1.0000 Uiso R . . . . .
H451 H 1.0062 0.2860 0.4759 0.0932 1.0000 Uiso R . . . . .
H453 H 0.9323 0.3141 0.4209 0.0934 1.0000 Uiso R . . . . .
H452 H 0.9395 0.2822 0.4995 0.0944 1.0000 Uiso R . . . . .
H461 H 0.9969 0.2427 0.3464 0.1007 1.0000 Uiso R . . . . .
H463 H 0.9205 0.2688 0.2934 0.1006 1.0000 Uiso R . . . . .
H462 H 0.9266 0.2090 0.2927 0.1016 1.0000 Uiso R . . . . .
H471 H 1.0175 0.1931 0.4716 0.0537 1.0000 Uiso R . . . . .
H473 H 0.9549 0.1864 0.4986 0.0530 1.0000 Uiso R . . . . .
H472 H 0.9505 0.1600 0.4180 0.0537 1.0000 Uiso R . . . . .
H491 H 0.6673 0.0821 0.5683 0.0523 1.0000 Uiso R . . . . .
H492 H 0.6929 0.1200 0.5165 0.0518 1.0000 Uiso R . . . . .
H493 H 0.6339 0.1371 0.5472 0.0521 1.0000 Uiso R . . . . .
H501 H 0.6264 0.0145 0.4589 0.0498 1.0000 Uiso R . . . . .
H502 H 0.6514 0.0463 0.4009 0.0500 1.0000 Uiso R . . . . .
H503 H 0.5697 0.0275 0.3672 0.0503 1.0000 Uiso R . . . . .
H511 H 0.5458 0.0456 0.5113 0.0668 1.0000 Uiso R . . . . .
H512 H 0.5105 0.1005 0.4909 0.0667 1.0000 Uiso R . . . . .
H513 H 0.4855 0.0572 0.4204 0.0665 1.0000 Uiso R . . . . .
H531 H 0.1522 0.3398 -0.0431 0.0443 1.0000 Uiso R . . . . .
H532 H 0.1631 0.3450 0.0490 0.0447 1.0000 Uiso R . . . . .
H533 H 0.1803 0.2935 0.0172 0.0446 1.0000 Uiso R . . . . .
H541 H 0.2306 0.4149 -0.0228 0.0579 1.0000 Uiso R . . . . .
H542 H 0.3123 0.4185 0.0516 0.0581 1.0000 Uiso R . . . . .
H543 H 0.2419 0.4210 0.0698 0.0571 1.0000 Uiso R . . . . .
H552 H 0.2651 0.3356 -0.0684 0.0404 1.0000 Uiso R . . . . .
H551 H 0.3458 0.3372 0.0082 0.0405 1.0000 Uiso R . . . . .
H553 H 0.2947 0.2883 -0.0095 0.0407 1.0000 Uiso R . . . . .
H1041 H 1.3110 0.5109 0.5707 0.0256 1.0000 Uiso R . . . . .
H1061 H 1.3430 0.3629 0.5302 0.0251 1.0000 Uiso R . . . . .
H1111 H 0.9947 0.3142 0.1726 0.0236 1.0000 Uiso R . . . . .
H1151 H 0.7891 0.4333 0.2034 0.0246 1.0000 Uiso R . . . . .
H1171 H 0.8508 0.5776 0.1946 0.0261 1.0000 Uiso R . . . . .
H1211 H 1.0905 0.5297 0.1528 0.0264 1.0000 Uiso R . . . . .
H1231 H 1.2314 0.5019 0.3894 0.0270 1.0000 Uiso R . . . . .
H1312 H 0.9460 0.4721 0.3971 0.0491 1.0000 Uiso R . . . . .
H1311 H 1.0000 0.4256 0.4393 0.0479 1.0000 Uiso R . . . . .
H1313 H 0.9181 0.4164 0.3717 0.0483 1.0000 Uiso R . . . . .
H1332 H 0.9843 0.4340 0.0397 0.0565 1.0000 Uiso R . . . . .
H1331 H 0.9358 0.4822 0.0154 0.0557 1.0000 Uiso R . . . . .
H1333 H 0.9004 0.4285 0.0178 0.0561 1.0000 Uiso R . . . . .
H1351 H 0.9808 0.6157 0.3906 0.0556 1.0000 Uiso R . . . . .
H1353 H 1.0211 0.6375 0.3401 0.0556 1.0000 Uiso R . . . . .
H1352 H 1.0671 0.6113 0.4277 0.0546 1.0000 Uiso R . . . . .
H1451 H 1.4975 0.4915 0.5819 0.0385 1.0000 Uiso R . . . . .
H1453 H 1.4192 0.5162 0.5478 0.0392 1.0000 Uiso R . . . . .
H1452 H 1.4324 0.4722 0.4995 0.0382 1.0000 Uiso R . . . . .
H1461 H 1.4960 0.4739 0.7205 0.0405 1.0000 Uiso R . . . . .
H1463 H 1.4179 0.5007 0.6850 0.0413 1.0000 Uiso R . . . . .
H1462 H 1.4280 0.4455 0.7212 0.0409 1.0000 Uiso R . . . . .
H1471 H 1.5196 0.4040 0.6485 0.0400 1.0000 Uiso R . . . . .
H1473 H 1.4605 0.3839 0.5613 0.0391 1.0000 Uiso R . . . . .
H1472 H 1.4527 0.3720 0.6446 0.0396 1.0000 Uiso R . . . . .
H1491 H 1.2177 0.2613 0.2386 0.0569 1.0000 Uiso R . . . . .
H1492 H 1.2281 0.3036 0.3037 0.0574 1.0000 Uiso R . . . . .
H1493 H 1.1812 0.3128 0.2079 0.0571 1.0000 Uiso R . . . . .
H1501 H 1.1621 0.1990 0.2972 0.0401 1.0000 Uiso R . . . . .
H1502 H 1.1689 0.2352 0.3689 0.0394 1.0000 Uiso R . . . . .
H1503 H 1.0920 0.2131 0.3088 0.0402 1.0000 Uiso R . . . . .
H1511 H 1.0975 0.2240 0.1555 0.0558 1.0000 Uiso R . . . . .
H1512 H 1.0620 0.2772 0.1275 0.0554 1.0000 Uiso R . . . . .
H1513 H 1.0269 0.2378 0.1669 0.0558 1.0000 Uiso R . . . . .
H1531 H 0.6574 0.5709 0.1741 0.0576 1.0000 Uiso R . . . . .
H1532 H 0.7126 0.5855 0.1370 0.0584 1.0000 Uiso R . . . . .
H1533 H 0.6659 0.5340 0.1108 0.0581 1.0000 Uiso R . . . . .
H1541 H 0.7541 0.5776 0.3184 0.0577 1.0000 Uiso R . . . . .
H1542 H 0.8063 0.5956 0.2797 0.0580 1.0000 Uiso R . . . . .
H1543 H 0.8303 0.5501 0.3459 0.0583 1.0000 Uiso R . . . . .
H1552 H 0.6842 0.5025 0.2750 0.0631 1.0000 Uiso R . . . . .
H1551 H 0.7564 0.4690 0.3017 0.0630 1.0000 Uiso R . . . . .
H1553 H 0.6904 0.4646 0.2088 0.0628 1.0000 Uiso R . . . . .
H1572 H 1.2546 0.4935 0.1486 0.0466 1.0000 Uiso R . . . . .
H1571 H 1.2099 0.5414 0.1533 0.0469 1.0000 Uiso R . . . . .
H1573 H 1.1688 0.4895 0.1145 0.0467 1.0000 Uiso R . . . . .
H1582 H 1.3377 0.4878 0.2828 0.0628 1.0000 Uiso R . . . . .
H1581 H 1.3085 0.5370 0.3082 0.0632 1.0000 Uiso R . . . . .
H1583 H 1.3158 0.4860 0.3585 0.0627 1.0000 Uiso R . . . . .
H1592 H 1.2481 0.4112 0.2265 0.0818 1.0000 Uiso R . . . . .
H1591 H 1.2231 0.4178 0.2983 0.0824 1.0000 Uiso R . . . . .
H1593 H 1.1625 0.4208 0.2001 0.0825 1.0000 Uiso R . . . . .
H571 H 0.7472 0.3492 0.6669 0.0785 0.788(5) Uiso R . P 1 1 .
H572 H 0.7377 0.3876 0.5986 0.0785 0.788(5) Uiso R . P 1 1 .
H573 H 0.6697 0.3673 0.6059 0.0785 0.788(5) Uiso R . P 1 1 .
H581 H 0.8168 0.2928 0.6209 0.0671 0.788(5) Uiso R . P 1 1 .
H582 H 0.8083 0.3327 0.5550 0.0671 0.788(5) Uiso R . P 1 1 .
H583 H 0.7864 0.2770 0.5296 0.0671 0.788(5) Uiso R . P 1 1 .
H591 H 0.7051 0.2582 0.6258 0.0954 0.788(5) Uiso R . P 1 1 .
H592 H 0.6286 0.2783 0.5654 0.0954 0.788(5) Uiso R . P 1 1 .
H593 H 0.6716 0.2434 0.5339 0.0954 0.788(5) Uiso R . P 1 1 .
H2571 H 0.8181 0.3217 0.6413 0.0633 0.212(5) Uiso R . P 1 2 .
H2572 H 0.7898 0.3689 0.5855 0.0633 0.212(5) Uiso R . P 1 2 .
H2573 H 0.8099 0.3203 0.5525 0.0633 0.212(5) Uiso R . P 1 2 .
H2581 H 0.7436 0.2434 0.6047 0.0484 0.212(5) Uiso R . P 1 2 .
H2582 H 0.7332 0.2460 0.5152 0.0484 0.212(5) Uiso R . P 1 2 .
H2583 H 0.6656 0.2437 0.5325 0.0484 0.212(5) Uiso R . P 1 2 .
H2591 H 0.7165 0.3149 0.6696 0.0439 0.212(5) Uiso R . P 1 2 .
H2592 H 0.6774 0.3624 0.6193 0.0439 0.212(5) Uiso R . P 1 2 .
H2593 H 0.6367 0.3110 0.6016 0.0439 0.212(5) Uiso R . P 1 2 .

_refine_ls_extinction_coef       122(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          1.744(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 . 1.7892(15) yes
C1 . C23 . 1.395(2) yes
C1 . C29 . 1.398(2) yes
S2 . C3 . 1.7838(16) yes
S2 . O36 . 1.4318(12) yes
S2 . O37 . 1.4303(12) yes
C3 . C4 . 1.385(2) yes
C3 . C24 . 1.397(2) yes
C4 . C5 . 1.406(2) yes
C4 . H41 . 0.965 no
C5 . C6 . 1.388(2) yes
C5 . C44 . 1.531(2) yes
C6 . C7 . 1.396(2) yes
C6 . H61 . 0.956 no
C7 . S8 . 1.7538(16) yes
C7 . C24 . 1.374(2) yes
S8 . C9 . 1.7919(16) yes
S8 . O38 . 1.4276(12) yes
S8 . O39 . 1.4328(13) yes
C9 . C10 . 1.427(2) yes
C9 . C26 . 1.402(2) yes
C10 . C11 . 1.391(2) yes
C10 . C48 . 1.548(2) yes
C11 . C12 . 1.396(2) yes
C11 . H111 . 0.948 no
C12 . S13 . 1.7875(15) yes
C12 . C27 . 1.377(2) yes
S13 . C14 . 1.7745(15) yes
S13 . O40 . 1.4341(12) yes
S13 . O41 . 1.4361(12) yes
C14 . C15 . 1.387(2) yes
C14 . C28 . 1.394(2) yes
C15 . C16 . 1.403(2) yes
C15 . H151 . 0.975 no
C16 . C17 . 1.388(2) yes
C16 . C52 . 1.528(2) yes
C17 . C18 . 1.389(2) yes
C17 . H171 . 0.953 no
C18 . S19 . 1.7669(15) yes
C18 . C28 . 1.387(2) yes
S19 . C20 . 1.7776(16) yes
S19 . O42 . 1.4350(12) yes
S19 . O43 . 1.4365(12) yes
C20 . C21 . 1.384(2) yes
C20 . C29 . 1.400(2) yes
C21 . C22 . 1.397(2) yes
C21 . H211 . 0.954 no
C22 . C23 . 1.389(2) yes
C22 . C56 . 1.532(2) yes
C23 . H231 . 0.943 no
C24 . O25 . 1.3630(18) yes
O25 . C26 . 1.3768(18) yes
C26 . C27 . 1.397(2) yes
C27 . O30 . 1.3608(18) yes
C28 . O32 . 1.3679(18) yes
C29 . O34 . 1.3628(18) yes
O30 . C31 . 1.4411(18) yes
C31 . H312 . 0.961 no
C31 . H311 . 0.978 no
C31 . H313 . 0.987 no
O32 . C33 . 1.447(2) yes
C33 . H332 . 0.955 no
C33 . H331 . 0.964 no
C33 . H333 . 0.974 no
O34 . C35 . 1.437(2) yes
C35 . H351 . 0.980 no
C35 . H353 . 0.977 no
C35 . H352 . 0.987 no
C44 . C45 . 1.538(3) yes
C44 . C46 . 1.530(3) yes
C44 . C47 . 1.532(2) yes
C45 . H451 . 0.972 no
C45 . H453 . 0.982 no
C45 . H452 . 0.996 no
C46 . H461 . 0.983 no
C46 . H463 . 0.969 no
C46 . H462 . 0.982 no
C47 . H471 . 0.963 no
C47 . H473 . 0.980 no
C47 . H472 . 0.966 no
C48 . C49 . 1.539(2) yes
C48 . C50 . 1.539(3) yes
C48 . C51 . 1.540(2) yes
C49 . H491 . 0.982 no
C49 . H492 . 1.002 no
C49 . H493 . 0.975 no
C50 . H501 . 0.974 no
C50 . H502 . 0.989 no
C50 . H503 . 0.979 no
C51 . H511 . 0.984 no
C51 . H512 . 0.991 no
C51 . H513 . 0.991 no
C52 . C53 . 1.535(2) yes
C52 . C54 . 1.534(2) yes
C52 . C55 . 1.537(2) yes
C53 . H531 . 0.980 no
C53 . H532 . 0.974 no
C53 . H533 . 0.974 no
C54 . H541 . 0.989 no
C54 . H542 . 1.004 no
C54 . H543 . 0.981 no
C55 . H552 . 0.987 no
C55 . H551 . 0.993 no
C55 . H553 . 0.980 no
C56 . C57 . 1.544(3) yes
C56 . C58 . 1.523(3) yes
C56 . C59 . 1.507(3) yes
C56 . C257 . 1.529(5) yes
C56 . C258 . 1.557(5) yes
C56 . C259 . 1.537(5) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C58 . H583 . 0.950 no
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
C257 . H2571 . 0.950 no
C257 . H2572 . 0.950 no
C257 . H2573 . 0.950 no
C258 . H2581 . 0.950 no
C258 . H2582 . 0.950 no
C258 . H2583 . 0.950 no
C259 . H2591 . 0.950 no
C259 . H2592 . 0.950 no
C259 . H2593 . 0.950 no
C101 . S102 . 1.7865(16) yes
C101 . C123 . 1.393(2) yes
C101 . C129 . 1.400(2) yes
S102 . C103 . 1.7812(16) yes
S102 . O136 . 1.4279(12) yes
S102 . O137 . 1.4378(13) yes
C103 . C104 . 1.387(2) yes
C103 . C124 . 1.400(2) yes
C104 . C105 . 1.402(2) yes
C104 . H1041 . 0.981 no
C105 . C106 . 1.390(2) yes
C105 . C144 . 1.531(2) yes
C106 . C107 . 1.394(2) yes
C106 . H1061 . 0.963 no
C107 . S108 . 1.7504(15) yes
C107 . C124 . 1.374(2) yes
S108 . C109 . 1.7911(15) yes
S108 . O138 . 1.4315(14) yes
S108 . O139 . 1.4299(13) yes
C109 . C110 . 1.425(2) yes
C109 . C126 . 1.405(2) yes
C110 . C111 . 1.394(2) yes
C110 . C148 . 1.546(2) yes
C111 . C112 . 1.391(2) yes
C111 . H1111 . 0.954 no
C112 . S113 . 1.7880(15) yes
C112 . C127 . 1.379(2) yes
S113 . C114 . 1.7765(16) yes
S113 . O140 . 1.4324(12) yes
S113 . O141 . 1.4352(12) yes
C114 . C115 . 1.393(2) yes
C114 . C128 . 1.387(2) yes
C115 . C116 . 1.399(2) yes
C115 . H1151 . 0.951 no
C116 . C117 . 1.393(2) yes
C116 . C152 . 1.535(2) yes
C117 . C118 . 1.386(2) yes
C117 . H1171 . 0.945 no
C118 . S119 . 1.7705(16) yes
C118 . C128 . 1.401(2) yes
S119 . C120 . 1.7793(16) yes
S119 . O142 . 1.4362(12) yes
S119 . O143 . 1.4372(12) yes
C120 . C121 . 1.389(2) yes
C120 . C129 . 1.397(2) yes
C121 . C122 . 1.392(2) yes
C121 . H1211 . 0.954 no
C122 . C123 . 1.383(2) yes
C122 . C156 . 1.532(2) yes
C123 . H1231 . 0.967 no
C124 . O125 . 1.3637(18) yes
O125 . C126 . 1.3819(18) yes
C126 . C127 . 1.403(2) yes
C127 . O130 . 1.3565(18) yes
C128 . O132 . 1.3679(18) yes
C129 . O134 . 1.3629(18) yes
O130 . C131 . 1.4452(19) yes
C131 . H1312 . 0.973 no
C131 . H1311 . 0.987 no
C131 . H1313 . 0.963 no
O132 . C133 . 1.450(2) yes
C133 . H1332 . 0.951 no
C133 . H1331 . 0.972 no
C133 . H1333 . 0.978 no
O134 . C135 . 1.441(2) yes
C135 . H1351 . 0.973 no
C135 . H1353 . 0.983 no
C135 . H1352 . 0.988 no
C144 . C145 . 1.533(2) yes
C144 . C146 . 1.535(2) yes
C144 . C147 . 1.532(2) yes
C145 . H1451 . 0.983 no
C145 . H1453 . 0.970 no
C145 . H1452 . 0.971 no
C146 . H1461 . 0.980 no
C146 . H1463 . 0.982 no
C146 . H1462 . 0.977 no
C147 . H1471 . 0.975 no
C147 . H1473 . 1.000 no
C147 . H1472 . 1.000 no
C148 . C149 . 1.538(2) yes
C148 . C150 . 1.532(2) yes
C148 . C151 . 1.534(2) yes
C149 . H1491 . 0.962 no
C149 . H1492 . 0.987 no
C149 . H1493 . 0.951 no
C150 . H1501 . 0.978 no
C150 . H1502 . 0.965 no
C150 . H1503 . 0.973 no
C151 . H1511 . 0.966 no
C151 . H1512 . 0.975 no
C151 . H1513 . 0.987 no
C152 . C153 . 1.526(2) yes
C152 . C154 . 1.536(3) yes
C152 . C155 . 1.527(2) yes
C153 . H1531 . 0.968 no
C153 . H1532 . 0.982 no
C153 . H1533 . 0.982 no
C154 . H1541 . 0.971 no
C154 . H1542 . 0.966 no
C154 . H1543 . 0.993 no
C155 . H1552 . 0.977 no
C155 . H1551 . 0.992 no
C155 . H1553 . 0.996 no
C156 . C157 . 1.516(2) yes
C156 . C158 . 1.537(3) yes
C156 . C159 . 1.536(3) yes
C157 . H1572 . 0.978 no
C157 . H1571 . 0.984 no
C157 . H1573 . 0.979 no
C158 . H1582 . 0.980 no
C158 . H1581 . 0.979 no
C158 . H1583 . 0.994 no
C159 . H1592 . 0.992 no
C159 . H1591 . 1.008 no
C159 . H1593 . 1.009 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 . C23 . 116.65(12) yes
S2 . C1 . C29 . 123.03(12) yes
C23 . C1 . C29 . 120.31(14) yes
C1 . S2 . C3 . 100.74(7) yes
C1 . S2 . O36 . 107.95(7) yes
C3 . S2 . O36 . 107.15(7) yes
C1 . S2 . O37 . 110.41(7) yes
C3 . S2 . O37 . 109.61(7) yes
O36 . S2 . O37 . 119.34(7) yes
S2 . C3 . C4 . 119.59(12) yes
S2 . C3 . C24 . 120.26(12) yes
C4 . C3 . C24 . 119.85(14) yes
C3 . C4 . C5 . 121.31(15) yes
C3 . C4 . H41 . 119.0 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 117.83(15) yes
C4 . C5 . C44 . 119.22(15) yes
C6 . C5 . C44 . 122.95(15) yes
C5 . C6 . C7 . 120.60(15) yes
C5 . C6 . H61 . 120.8 no
C7 . C6 . H61 . 118.6 no
C6 . C7 . S8 . 120.36(12) yes
C6 . C7 . C24 . 121.03(15) yes
S8 . C7 . C24 . 118.40(12) yes
C7 . S8 . C9 . 101.98(7) yes
C7 . S8 . O38 . 106.99(7) yes
C9 . S8 . O38 . 115.30(7) yes
C7 . S8 . O39 . 108.15(8) yes
C9 . S8 . O39 . 104.04(7) yes
O38 . S8 . O39 . 118.95(8) yes
S8 . C9 . C10 . 126.75(12) yes
S8 . C9 . C26 . 112.38(11) yes
C10 . C9 . C26 . 119.64(14) yes
C9 . C10 . C11 . 116.16(14) yes
C9 . C10 . C48 . 125.05(14) yes
C11 . C10 . C48 . 118.76(14) yes
C10 . C11 . C12 . 123.20(14) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 117.3 no
C11 . C12 . S13 . 117.36(12) yes
C11 . C12 . C27 . 120.74(14) yes
S13 . C12 . C27 . 121.69(11) yes
C12 . S13 . C14 . 105.56(7) yes
C12 . S13 . O40 . 107.46(7) yes
C14 . S13 . O40 . 110.59(7) yes
C12 . S13 . O41 . 106.49(7) yes
C14 . S13 . O41 . 106.97(7) yes
O40 . S13 . O41 . 118.94(7) yes
S13 . C14 . C15 . 118.69(11) yes
S13 . C14 . C28 . 119.03(11) yes
C15 . C14 . C28 . 121.75(14) yes
C14 . C15 . C16 . 120.71(14) yes
C14 . C15 . H151 . 118.9 no
C16 . C15 . H151 . 120.4 no
C15 . C16 . C17 . 117.25(14) yes
C15 . C16 . C52 . 120.44(14) yes
C17 . C16 . C52 . 122.10(14) yes
C16 . C17 . C18 . 121.56(14) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 118.5 no
C17 . C18 . S19 . 117.65(12) yes
C17 . C18 . C28 . 121.40(14) yes
S19 . C18 . C28 . 120.56(12) yes
C18 . S19 . C20 . 103.95(7) yes
C18 . S19 . O42 . 109.79(7) yes
C20 . S19 . O42 . 107.65(7) yes
C18 . S19 . O43 . 107.04(7) yes
C20 . S19 . O43 . 108.65(7) yes
O42 . S19 . O43 . 118.78(7) yes
S19 . C20 . C21 . 118.10(12) yes
S19 . C20 . C29 . 119.71(12) yes
C21 . C20 . C29 . 122.18(14) yes
C20 . C21 . C22 . 121.06(15) yes
C20 . C21 . H211 . 118.3 no
C22 . C21 . H211 . 120.7 no
C21 . C22 . C23 . 116.73(15) yes
C21 . C22 . C56 . 121.03(15) yes
C23 . C22 . C56 . 122.14(15) yes
C1 . C23 . C22 . 122.66(15) yes
C1 . C23 . H231 . 117.5 no
C22 . C23 . H231 . 119.9 no
C3 . C24 . C7 . 119.15(14) yes
C3 . C24 . O25 . 117.97(13) yes
C7 . C24 . O25 . 122.87(14) yes
C24 . O25 . C26 . 121.83(12) yes
C9 . C26 . O25 . 126.25(14) yes
C9 . C26 . C27 . 122.49(14) yes
O25 . C26 . C27 . 111.25(13) yes
C26 . C27 . C12 . 117.43(13) yes
C26 . C27 . O30 . 119.96(13) yes
C12 . C27 . O30 . 122.39(13) yes
C14 . C28 . C18 . 117.17(14) yes
C14 . C28 . O32 . 120.75(14) yes
C18 . C28 . O32 . 121.47(13) yes
C20 . C29 . C1 . 116.91(14) yes
C20 . C29 . O34 . 118.77(13) yes
C1 . C29 . O34 . 124.18(14) yes
C27 . O30 . C31 . 116.51(12) yes
O30 . C31 . H312 . 108.1 no
O30 . C31 . H311 . 111.0 no
H312 . C31 . H311 . 111.5 no
O30 . C31 . H313 . 108.6 no
H312 . C31 . H313 . 107.6 no
H311 . C31 . H313 . 109.9 no
C28 . O32 . C33 . 114.99(12) yes
O32 . C33 . H332 . 107.8 no
O32 . C33 . H331 . 109.6 no
H332 . C33 . H331 . 109.3 no
O32 . C33 . H333 . 109.6 no
H332 . C33 . H333 . 111.3 no
H331 . C33 . H333 . 109.2 no
C29 . O34 . C35 . 116.86(12) yes
O34 . C35 . H351 . 108.3 no
O34 . C35 . H353 . 108.3 no
H351 . C35 . H353 . 109.5 no
O34 . C35 . H352 . 111.7 no
H351 . C35 . H352 . 109.5 no
H353 . C35 . H352 . 109.5 no
C5 . C44 . C45 . 109.00(16) yes
C5 . C44 . C46 . 108.57(16) yes
C45 . C44 . C46 . 110.5(2) yes
C5 . C44 . C47 . 111.65(15) yes
C45 . C44 . C47 . 108.57(17) yes
C46 . C44 . C47 . 108.56(17) yes
C44 . C45 . H451 . 109.8 no
C44 . C45 . H453 . 110.4 no
H451 . C45 . H453 . 107.8 no
C44 . C45 . H452 . 110.3 no
H451 . C45 . H452 . 109.3 no
H453 . C45 . H452 . 109.2 no
C44 . C46 . H461 . 109.7 no
C44 . C46 . H463 . 110.5 no
H461 . C46 . H463 . 108.3 no
C44 . C46 . H462 . 110.1 no
H461 . C46 . H462 . 109.3 no
H463 . C46 . H462 . 108.9 no
C44 . C47 . H471 . 110.8 no
C44 . C47 . H473 . 111.0 no
H471 . C47 . H473 . 108.1 no
C44 . C47 . H472 . 109.8 no
H471 . C47 . H472 . 107.2 no
H473 . C47 . H472 . 109.8 no
C10 . C48 . C49 . 109.27(14) yes
C10 . C48 . C50 . 111.95(14) yes
C49 . C48 . C50 . 112.13(14) yes
C10 . C48 . C51 . 110.95(14) yes
C49 . C48 . C51 . 106.36(16) yes
C50 . C48 . C51 . 106.01(16) yes
C48 . C49 . H491 . 109.6 no
C48 . C49 . H492 . 110.7 no
H491 . C49 . H492 . 109.2 no
C48 . C49 . H493 . 110.8 no
H491 . C49 . H493 . 108.0 no
H492 . C49 . H493 . 108.5 no
C48 . C50 . H501 . 108.9 no
C48 . C50 . H502 . 112.8 no
H501 . C50 . H502 . 109.5 no
C48 . C50 . H503 . 109.4 no
H501 . C50 . H503 . 109.2 no
H502 . C50 . H503 . 107.0 no
C48 . C51 . H511 . 109.1 no
C48 . C51 . H512 . 111.2 no
H511 . C51 . H512 . 107.4 no
C48 . C51 . H513 . 111.1 no
H511 . C51 . H513 . 107.6 no
H512 . C51 . H513 . 110.3 no
C16 . C52 . C53 . 109.37(13) yes
C16 . C52 . C54 . 112.05(13) yes
C53 . C52 . C54 . 108.20(15) yes
C16 . C52 . C55 . 108.23(13) yes
C53 . C52 . C55 . 111.08(13) yes
C54 . C52 . C55 . 107.93(15) yes
C52 . C53 . H531 . 110.9 no
C52 . C53 . H532 . 109.3 no
H531 . C53 . H532 . 109.8 no
C52 . C53 . H533 . 110.7 no
H531 . C53 . H533 . 107.4 no
H532 . C53 . H533 . 108.7 no
C52 . C54 . H541 . 109.2 no
C52 . C54 . H542 . 111.0 no
H541 . C54 . H542 . 108.6 no
C52 . C54 . H543 . 110.0 no
H541 . C54 . H543 . 109.2 no
H542 . C54 . H543 . 108.9 no
C52 . C55 . H552 . 109.5 no
C52 . C55 . H551 . 110.1 no
H552 . C55 . H551 . 109.7 no
C52 . C55 . H553 . 111.3 no
H552 . C55 . H553 . 107.3 no
H551 . C55 . H553 . 108.8 no
C22 . C56 . C57 . 108.23(18) yes
C22 . C56 . C58 . 111.56(16) yes
C57 . C56 . C58 . 106.7(2) yes
C22 . C56 . C59 . 108.20(17) yes
C57 . C56 . C59 . 110.9(2) yes
C58 . C56 . C59 . 111.2(2) yes
C22 . C56 . C257 . 113.8(5) yes
C22 . C56 . C258 . 106.6(4) yes
C257 . C56 . C258 . 105.8(6) yes
C22 . C56 . C259 . 116.2(4) yes
C257 . C56 . C259 . 108.7(6) yes
C258 . C56 . C259 . 104.8(6) yes
C56 . C57 . H571 . 109.7 no
C56 . C57 . H572 . 109.8 no
H571 . C57 . H572 . 109.5 no
C56 . C57 . H573 . 108.9 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C56 . C58 . H581 . 109.7 no
C56 . C58 . H582 . 108.9 no
H581 . C58 . H582 . 109.5 no
C56 . C58 . H583 . 109.8 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
C56 . C59 . H591 . 109.8 no
C56 . C59 . H592 . 109.5 no
H591 . C59 . H592 . 109.5 no
C56 . C59 . H593 . 109.1 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C56 . C257 . H2571 . 111.2 no
C56 . C257 . H2572 . 108.4 no
H2571 . C257 . H2572 . 109.5 no
C56 . C257 . H2573 . 108.8 no
H2571 . C257 . H2573 . 109.5 no
H2572 . C257 . H2573 . 109.5 no
C56 . C258 . H2581 . 110.5 no
C56 . C258 . H2582 . 109.9 no
H2581 . C258 . H2582 . 109.5 no
C56 . C258 . H2583 . 108.0 no
H2581 . C258 . H2583 . 109.5 no
H2582 . C258 . H2583 . 109.5 no
C56 . C259 . H2591 . 110.2 no
C56 . C259 . H2592 . 108.7 no
H2591 . C259 . H2592 . 109.5 no
C56 . C259 . H2593 . 109.6 no
H2591 . C259 . H2593 . 109.5 no
H2592 . C259 . H2593 . 109.5 no
S102 . C101 . C123 . 116.14(12) yes
S102 . C101 . C129 . 123.85(12) yes
C123 . C101 . C129 . 120.01(14) yes
C101 . S102 . C103 . 100.57(7) yes
C101 . S102 . O136 . 110.59(7) yes
C103 . S102 . O136 . 109.86(7) yes
C101 . S102 . O137 . 108.07(8) yes
C103 . S102 . O137 . 107.03(7) yes
O136 . S102 . O137 . 119.07(7) yes
S102 . C103 . C104 . 119.16(12) yes
S102 . C103 . C124 . 120.57(12) yes
C104 . C103 . C124 . 119.49(14) yes
C103 . C104 . C105 . 122.27(14) yes
C103 . C104 . H1041 . 117.8 no
C105 . C104 . H1041 . 120.0 no
C104 . C105 . C106 . 117.39(14) yes
C104 . C105 . C144 . 120.23(14) yes
C106 . C105 . C144 . 122.33(14) yes
C105 . C106 . C107 . 120.26(14) yes
C105 . C106 . H1061 . 120.8 no
C107 . C106 . H1061 . 119.0 no
C106 . C107 . S108 . 120.09(12) yes
C106 . C107 . C124 . 122.09(14) yes
S108 . C107 . C124 . 117.81(12) yes
C107 . S108 . C109 . 100.72(7) yes
C107 . S108 . O138 . 109.56(8) yes
C109 . S108 . O138 . 105.12(7) yes
C107 . S108 . O139 . 106.37(7) yes
C109 . S108 . O139 . 115.15(8) yes
O138 . S108 . O139 . 118.45(9) yes
S108 . C109 . C110 . 127.48(12) yes
S108 . C109 . C126 . 111.57(11) yes
C110 . C109 . C126 . 120.14(14) yes
C109 . C110 . C111 . 115.71(14) yes
C109 . C110 . C148 . 126.06(13) yes
C111 . C110 . C148 . 118.22(14) yes
C110 . C111 . C112 . 123.24(14) yes
C110 . C111 . H1111 . 119.2 no
C112 . C111 . H1111 . 117.6 no
C111 . C112 . S113 . 115.68(12) yes
C111 . C112 . C127 . 121.32(14) yes
S113 . C112 . C127 . 122.76(11) yes
C112 . S113 . C114 . 105.54(7) yes
C112 . S113 . O140 . 107.24(7) yes
C114 . S113 . O140 . 110.95(7) yes
C112 . S113 . O141 . 106.23(7) yes
C114 . S113 . O141 . 107.10(7) yes
O140 . S113 . O141 . 118.91(7) yes
S113 . C114 . C115 . 118.03(12) yes
S113 . C114 . C128 . 118.98(12) yes
C115 . C114 . C128 . 122.24(15) yes
C114 . C115 . C116 . 120.52(15) yes
C114 . C115 . H1151 . 118.5 no
C116 . C115 . H1151 . 120.9 no
C115 . C116 . C117 . 117.28(14) yes
C115 . C116 . C152 . 123.07(14) yes
C117 . C116 . C152 . 119.60(14) yes
C116 . C117 . C118 . 121.83(15) yes
C116 . C117 . H1171 . 119.7 no
C118 . C117 . H1171 . 118.4 no
C117 . C118 . S119 . 118.17(13) yes
C117 . C118 . C128 . 121.04(15) yes
S119 . C118 . C128 . 120.34(12) yes
C118 . S119 . C120 . 102.64(7) yes
C118 . S119 . O142 . 109.80(7) yes
C120 . S119 . O142 . 107.58(7) yes
C118 . S119 . O143 . 107.93(7) yes
C120 . S119 . O143 . 109.22(7) yes
O142 . S119 . O143 . 118.51(7) yes
S119 . C120 . C121 . 117.08(12) yes
S119 . C120 . C129 . 120.57(12) yes
C121 . C120 . C129 . 122.33(15) yes
C120 . C121 . C122 . 120.75(15) yes
C120 . C121 . H1211 . 118.8 no
C122 . C121 . H1211 . 120.5 no
C121 . C122 . C123 . 116.93(14) yes
C121 . C122 . C156 . 122.68(15) yes
C123 . C122 . C156 . 120.21(15) yes
C101 . C123 . C122 . 123.02(15) yes
C101 . C123 . H1231 . 118.2 no
C122 . C123 . H1231 . 118.8 no
C103 . C124 . C107 . 118.47(14) yes
C103 . C124 . O125 . 119.29(14) yes
C107 . C124 . O125 . 122.20(14) yes
C124 . O125 . C126 . 120.32(12) yes
C109 . C126 . O125 . 125.63(13) yes
C109 . C126 . C127 . 122.22(14) yes
O125 . C126 . C127 . 112.15(13) yes
C126 . C127 . C112 . 116.90(14) yes
C126 . C127 . O130 . 120.60(13) yes
C112 . C127 . O130 . 122.22(13) yes
C118 . C128 . C114 . 116.98(14) yes
C118 . C128 . O132 . 121.63(14) yes
C114 . C128 . O132 . 120.82(14) yes
C101 . C129 . C120 . 116.88(14) yes
C101 . C129 . O134 . 123.61(14) yes
C120 . C129 . O134 . 119.36(14) yes
C127 . O130 . C131 . 117.34(13) yes
O130 . C131 . H1312 . 109.1 no
O130 . C131 . H1311 . 110.5 no
H1312 . C131 . H1311 . 109.9 no
O130 . C131 . H1313 . 108.7 no
H1312 . C131 . H1313 . 108.8 no
H1311 . C131 . H1313 . 109.8 no
C128 . O132 . C133 . 114.92(13) yes
O132 . C133 . H1332 . 106.1 no
O132 . C133 . H1331 . 110.3 no
H1332 . C133 . H1331 . 107.9 no
O132 . C133 . H1333 . 111.1 no
H1332 . C133 . H1333 . 110.6 no
H1331 . C133 . H1333 . 110.6 no
C129 . O134 . C135 . 115.63(13) yes
O134 . C135 . H1351 . 108.6 no
O134 . C135 . H1353 . 110.3 no
H1351 . C135 . H1353 . 109.1 no
O134 . C135 . H1352 . 111.4 no
H1351 . C135 . H1352 . 108.2 no
H1353 . C135 . H1352 . 109.2 no
C105 . C144 . C145 . 108.77(13) yes
C105 . C144 . C146 . 108.95(13) yes
C145 . C144 . C146 . 110.25(13) yes
C105 . C144 . C147 . 112.05(13) yes
C145 . C144 . C147 . 108.76(13) yes
C146 . C144 . C147 . 108.06(13) yes
C144 . C145 . H1451 . 110.7 no
C144 . C145 . H1453 . 110.9 no
H1451 . C145 . H1453 . 107.9 no
C144 . C145 . H1452 . 112.4 no
H1451 . C145 . H1452 . 108.3 no
H1453 . C145 . H1452 . 106.4 no
C144 . C146 . H1461 . 111.0 no
C144 . C146 . H1463 . 110.3 no
H1461 . C146 . H1463 . 109.0 no
C144 . C146 . H1462 . 110.9 no
H1461 . C146 . H1462 . 108.1 no
H1463 . C146 . H1462 . 107.4 no
C144 . C147 . H1471 . 111.0 no
C144 . C147 . H1473 . 111.7 no
H1471 . C147 . H1473 . 108.1 no
C144 . C147 . H1472 . 110.7 no
H1471 . C147 . H1472 . 106.5 no
H1473 . C147 . H1472 . 108.7 no
C110 . C148 . C149 . 109.76(13) yes
C110 . C148 . C150 . 111.07(13) yes
C149 . C148 . C150 . 112.02(14) yes
C110 . C148 . C151 . 111.60(13) yes
C149 . C148 . C151 . 106.36(15) yes
C150 . C148 . C151 . 105.90(14) yes
C148 . C149 . H1491 . 111.0 no
C148 . C149 . H1492 . 110.9 no
H1491 . C149 . H1492 . 107.9 no
C148 . C149 . H1493 . 109.4 no
H1491 . C149 . H1493 . 106.8 no
H1492 . C149 . H1493 . 110.7 no
C148 . C150 . H1501 . 109.5 no
C148 . C150 . H1502 . 111.7 no
H1501 . C150 . H1502 . 108.5 no
C148 . C150 . H1503 . 109.8 no
H1501 . C150 . H1503 . 108.6 no
H1502 . C150 . H1503 . 108.8 no
C148 . C151 . H1511 . 108.6 no
C148 . C151 . H1512 . 111.2 no
H1511 . C151 . H1512 . 107.2 no
C148 . C151 . H1513 . 110.9 no
H1511 . C151 . H1513 . 108.9 no
H1512 . C151 . H1513 . 109.8 no
C116 . C152 . C153 . 108.63(14) yes
C116 . C152 . C154 . 110.07(14) yes
C153 . C152 . C154 . 109.35(15) yes
C116 . C152 . C155 . 111.39(14) yes
C153 . C152 . C155 . 109.17(16) yes
C154 . C152 . C155 . 108.20(15) yes
C152 . C153 . H1531 . 107.7 no
C152 . C153 . H1532 . 110.5 no
H1531 . C153 . H1532 . 110.4 no
C152 . C153 . H1533 . 109.6 no
H1531 . C153 . H1533 . 108.2 no
H1532 . C153 . H1533 . 110.4 no
C152 . C154 . H1541 . 108.6 no
C152 . C154 . H1542 . 108.0 no
H1541 . C154 . H1542 . 110.6 no
C152 . C154 . H1543 . 110.7 no
H1541 . C154 . H1543 . 107.5 no
H1542 . C154 . H1543 . 111.4 no
C152 . C155 . H1552 . 109.0 no
C152 . C155 . H1551 . 109.6 no
H1552 . C155 . H1551 . 108.7 no
C152 . C155 . H1553 . 109.1 no
H1552 . C155 . H1553 . 110.1 no
H1551 . C155 . H1553 . 110.4 no
C122 . C156 . C157 . 111.08(14) yes
C122 . C156 . C158 . 110.68(15) yes
C157 . C156 . C158 . 108.49(15) yes
C122 . C156 . C159 . 106.59(14) yes
C157 . C156 . C159 . 110.21(17) yes
C158 . C156 . C159 . 109.79(17) yes
C156 . C157 . H1572 . 108.5 no
C156 . C157 . H1571 . 111.1 no
H1572 . C157 . H1571 . 108.3 no
C156 . C157 . H1573 . 111.5 no
H1572 . C157 . H1573 . 108.0 no
H1571 . C157 . H1573 . 109.4 no
C156 . C158 . H1582 . 109.2 no
C156 . C158 . H1581 . 108.8 no
H1582 . C158 . H1581 . 108.0 no
C156 . C158 . H1583 . 110.9 no
H1582 . C158 . H1583 . 111.3 no
H1581 . C158 . H1583 . 108.6 no
C156 . C159 . H1592 . 110.9 no
C156 . C159 . H1591 . 110.2 no
H1592 . C159 . H1591 . 107.4 no
C156 . C159 . H1593 . 109.6 no
H1592 . C159 . H1593 . 107.6 no
H1591 . C159 . H1593 . 111.1 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
C4 . H41 . O141 . 144 0.97 2.56 3.387(3) yes
C33 . H331 . O42 . 125 0.96 2.50 3.155(3) yes
C33 . H333 . O40 . 129 0.97 2.45 3.162(3) yes
C35 . H353 . O43 . 123 0.98 2.60 3.229(3) yes
C49 . H492 . O38 . 139 1.00 2.22 3.049(3) yes
C50 . H502 . O38 . 136 0.99 2.29 3.074(3) yes
C53 . H533 . O138 3_454 169 0.97 2.59 3.548(3) yes
C55 . H553 . O139 3_454 156 0.98 2.49 3.405(3) yes
C133 . H1331 . O142 . 127 0.97 2.46 3.146(3) yes
C133 . H1333 . O140 . 122 0.98 2.50 3.127(3) yes
C147 . H1473 . O42 1_655 154 1.00 2.59 3.511(3) yes
C149 . H1492 . O139 . 139 0.99 2.22 3.030(3) yes
C150 . H1502 . O139 . 136 0.97 2.33 3.097(3) yes
C158 . H1582 . O43 1_655 152 0.98 2.59 3.492(3) yes
C158 . H1581 . O39 4_755 133 0.98 2.56 3.307(3) yes
C257 . H2572 . O137 2_766 132 0.95 2.59 3.301(3) 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1844677'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-11-07 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                   12.1853(5)
_cell_length_b                   13.2193(5)
_cell_length_c                   21.7629(9)
_cell_angle_alpha                99.2830(16)
_cell_angle_beta                 96.0609(15)
_cell_angle_gamma                107.4553(15)
_cell_volume                     3255.9(2)

_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
-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 0.0181 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'
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'
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'


_cell_formula_units_Z            2

# Given Formula = C63 H66.78 Cl6 O11.39 S4 
# Dc =      1.37 Fooo =   1403.80 Mu =     40.84 M =   1347.22
# Found Formula = C63 H66 Cl6 O11.39 S4 
# Dc =      1.37 FOOO =   1402.28 Mu =     40.84 M =   1346.46

_chemical_formula_sum            'C63 H66.78 Cl6 O11.39 S4'
_chemical_formula_moiety         'C61 H64 O11 S4, 2(C H Cl3), 0.392(H2 O) '
_chemical_compound_source        ?
_chemical_formula_weight         1347.22


_cell_measurement_reflns_used    1363
_cell_measurement_theta_min      4
_cell_measurement_theta_max      71
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.130
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_max          0.333

_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1403.80
_exptl_absorpt_coefficient_mu    4.084

# Sheldrick geometric approximatio 0.57 0.59 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.59
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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      180
_diffrn_reflns_number            86869
_reflns_number_total             12853
_diffrn_reflns_av_R_equivalents  0.051
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12853 
# Theoretical number of reflections is about 25914 


_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         72.711
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        71.257
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -15
_reflns_limit_h_max              14
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.82
_oxford_diffrn_Wilson_scale      91.25

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

_refine_diff_density_min         -0.92
_refine_diff_density_max         0.98


# 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         12852
_refine_ls_number_restraints     43
_refine_ls_number_parameters     800
_oxford_refine_ls_R_factor_ref   0.0602
_refine_ls_wR_factor_ref         0.1330
_refine_ls_goodness_of_fit_ref   0.9765
_refine_ls_shift/su_max          0.0023419
_refine_ls_shift/su_mean         0.0000734


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12852
_refine_ls_R_factor_all          0.0602
_refine_ls_wR_factor_all         0.1330

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10974
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_gt          0.1290

# 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 .


_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: 
 2.84 3.64 0.910 
;

# 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 0.29294(18) 0.62446(19) 0.10177(10) 0.0284 1.0000 Uani . . . . . .
S2 S 0.38029(4) 0.60990(5) 0.04251(2) 0.0297 1.0000 Uani . . . . . .
C3 C 0.52557(18) 0.65402(18) 0.08337(10) 0.0282 1.0000 Uani . . . . . .
C4 C 0.60746(19) 0.73693(19) 0.06466(10) 0.0295 1.0000 Uani . . . . . .
C5 C 0.72132(19) 0.78081(18) 0.09711(10) 0.0291 1.0000 Uani . . . . . .
C6 C 0.74701(18) 0.74580(18) 0.15273(10) 0.0287 1.0000 Uani . . . . . .
C7 C 0.66448(18) 0.66293(18) 0.17095(10) 0.0269 1.0000 Uani . . . . . .
S8 S 0.69709(4) 0.62762(4) 0.24403(2) 0.0270 1.0000 Uani . . . . . .
C9 C 0.58689(17) 0.65126(17) 0.28663(10) 0.0251 1.0000 Uani . . . . . .
C10 C 0.50694(18) 0.56201(17) 0.30065(10) 0.0268 1.0000 Uani . . . . . .
C11 C 0.42201(18) 0.57452(18) 0.33620(10) 0.0270 1.0000 Uani . . . . . .
C12 C 0.41885(19) 0.67902(18) 0.35464(10) 0.0276 1.0000 Uani . . . . . .
C13 C 0.49541(18) 0.76846(16) 0.33823(10) 0.0242 1.0000 Uani . . . . . .
S14 S 0.47319(4) 0.89589(4) 0.36270(2) 0.0268 1.0000 Uani . . . . . .
C15 C 0.31898(18) 0.85210(17) 0.35716(10) 0.0251 1.0000 Uani . . . . . .
C16 C 0.27099(19) 0.85390(17) 0.41206(10) 0.0276 1.0000 Uani . . . . . .
C17 C 0.15179(19) 0.80470(19) 0.41132(10) 0.0289 1.0000 Uani . . . . . .
C18 C 0.08317(19) 0.75013(19) 0.35375(11) 0.0312 1.0000 Uani . . . . . .
C19 C 0.13067(18) 0.74835(18) 0.29801(10) 0.0277 1.0000 Uani . . . . . .
S20 S 0.03616(5) 0.68830(5) 0.22480(3) 0.0359 1.0000 Uani . . . . . .
C21 C 0.13985(19) 0.6437(2) 0.18425(10) 0.0313 1.0000 Uani . . . . . .
C22 C 0.25126(19) 0.71862(18) 0.19399(10) 0.0279 1.0000 Uani . . . . . .
C23 C 0.32587(18) 0.71616(18) 0.14947(10) 0.0279 1.0000 Uani . . . . . .
C24 C 0.10486(19) 0.5509(2) 0.13464(11) 0.0340 1.0000 Uani . . . . . .
C25 C 0.18640(19) 0.5424(2) 0.09631(11) 0.0342 1.0000 Uani . . . . . .
C26 C 0.24734(18) 0.80015(17) 0.29894(10) 0.0251 1.0000 Uani . . . . . .
C27 C 0.58361(17) 0.75609(17) 0.30471(9) 0.0238 1.0000 Uani . . . . . .
C28 C 0.55424(18) 0.61129(17) 0.13457(10) 0.0266 1.0000 Uani . . . . . .
O29 O 0.29775(13) 0.80180(13) 0.24604(7) 0.0295 1.0000 Uani . . . . . .
C30 C -0.0165(2) 0.4642(2) 0.12304(12) 0.0460 1.0000 Uani . . . . . .
C31 C -0.0253(3) 0.3705(3) 0.06859(16) 0.0664 1.0000 Uani . . . . . .
C32 C -0.0385(3) 0.4187(3) 0.18258(15) 0.0578 1.0000 Uani . . . . . .
C33 C -0.1122(2) 0.5115(3) 0.10278(15) 0.0620 1.0000 Uani . . . . . .
C34 C 0.1019(2) 0.8100(2) 0.47336(11) 0.0391 1.0000 Uani . . . . . .
C35 C -0.0293(3) 0.7605(5) 0.46221(18) 0.1096 1.0000 Uani . . . . . .
C36 C 0.1276(4) 0.9291(3) 0.50394(19) 0.0859 1.0000 Uani . . . . . .
C37 C 0.1601(5) 0.7598(6) 0.5177(2) 0.1198 1.0000 Uani . . . . . .
C38 C 0.8161(2) 0.8620(2) 0.07255(12) 0.0395 1.0000 Uani . . . . . .
C39 C 0.8884(3) 0.7978(3) 0.04046(16) 0.0573 1.0000 Uani . . . . . .
C40 C 0.7640(3) 0.9149(3) 0.02454(14) 0.0519 1.0000 Uani . . . . . .
C41 C 0.8956(3) 0.9512(3) 0.12696(15) 0.0561 1.0000 Uani . . . . . .
O42 O 0.47574(13) 0.52546(12) 0.15121(7) 0.0301 1.0000 Uani . . . . . .
C43 C 0.4848(2) 0.4214(2) 0.11979(12) 0.0404 1.0000 Uani . . . . . .
C44 C 0.4071(3) 0.3322(2) 0.14512(13) 0.0442 1.0000 Uani . . . . . .
C45 C 0.2879(3) 0.3047(3) 0.13168(17) 0.0688 1.0000 Uani . . . . . .
C46 C 0.2157(4) 0.2177(4) 0.1505(2) 0.0885 1.0000 Uani . . . . . .
C47 C 0.2610(5) 0.1562(3) 0.1828(2) 0.0933 1.0000 Uani . . . . . .
C48 C 0.3808(5) 0.1830(3) 0.1990(3) 0.0949 1.0000 Uani . . . . . .
C49 C 0.4543(4) 0.2716(3) 0.1796(2) 0.0705 1.0000 Uani . . . . . .
C50 C 0.3312(2) 0.47833(19) 0.35255(12) 0.0361 1.0000 Uani . U . . . .
C51 C 0.2113(4) 0.4679(4) 0.3189(3) 0.0747 0.760(6) Uani . U P 1 1 .
C52 C 0.3388(7) 0.4953(4) 0.4237(2) 0.0830 0.760(6) Uani . U P 1 1 .
C53 C 0.3526(4) 0.3706(3) 0.3300(2) 0.0483 0.760(6) Uani . U P 1 1 .
C54 C 0.7532(2) 0.9058(2) 0.34204(11) 0.0350 1.0000 Uani . . . . . .
C55 C 0.84868(19) 0.98517(19) 0.31955(11) 0.0326 1.0000 Uani . . . . . .
C56 C 0.9472(2) 0.9598(2) 0.30648(13) 0.0432 1.0000 Uani . . . . . .
C57 C 1.0375(2) 1.0345(3) 0.28766(15) 0.0515 1.0000 Uani . . . . . .
C58 C 1.0295(3) 1.1344(3) 0.28292(15) 0.0567 1.0000 Uani . . . . . .
C59 C 0.9324(3) 1.1601(2) 0.29540(16) 0.0585 1.0000 Uani . . . . . .
C60 C 0.8416(3) 1.0848(2) 0.31358(14) 0.0454 1.0000 Uani . . . . . .
O61 O 0.66417(12) 0.84041(12) 0.28842(7) 0.0251 1.0000 Uani . . . . . .
O62 O 0.42545(14) 0.79918(13) 0.15177(7) 0.0319 1.0000 Uani . . . . . .
C63 C 0.4226(15) 0.9125(7) 0.1677(6) 0.0561 0.60(3) Uani . . P 2 1 .
C64 C 0.5034(3) 0.9844(2) 0.13636(14) 0.0476 1.0000 Uani . . . . . .
C65 C 0.4776(3) 1.0253(3) 0.08437(15) 0.0542 1.0000 Uani . . . . . .
C66 C 0.5576(3) 1.1100(3) 0.06848(17) 0.0631 1.0000 Uani . . . . . .
C67 C 0.6628(3) 1.1552(3) 0.1040(2) 0.0666 1.0000 Uani . U . . . .
C68 C 0.6918(4) 1.1167(3) 0.1560(2) 0.0813 1.0000 Uani . U . . . .
C69 C 0.6106(4) 1.0293(3) 0.17277(16) 0.0716 1.0000 Uani . . . . . .
O70 O 0.52137(14) 0.93599(14) 0.42857(8) 0.0364 1.0000 Uani . . . . . .
O71 O 0.50904(15) 0.96546(13) 0.31932(9) 0.0367 1.0000 Uani . . . . . .
O72 O 0.68068(15) 0.51321(14) 0.23420(8) 0.0370 1.0000 Uani . . . . . .
O73 O 0.80879(13) 0.69987(14) 0.27630(8) 0.0339 1.0000 Uani . . . . . .
O74 O 0.34458(15) 0.49665(15) 0.01442(8) 0.0400 1.0000 Uani . . . . . .
O75 O 0.37264(15) 0.68429(16) 0.00224(8) 0.0396 1.0000 Uani . . . . . .
O76 O 0.02463(17) 0.78075(19) 0.19619(9) 0.0499 1.0000 Uani D . . . . .
C77 C 0.6233(4) 0.8259(3) 0.52902(19) 0.0732 1.0000 Uani . . . . . .
Cl78 Cl 0.48948(12) 0.76414(12) 0.54844(7) 0.1008 1.0000 Uani . . . . . .
Cl79 Cl 0.66327(9) 0.73382(11) 0.47541(5) 0.0882 1.0000 Uani . . . . . .
Cl80 Cl 0.73321(15) 0.87871(9) 0.59578(7) 0.1243 1.0000 Uani . . . . . .
C81 C 0.7707(4) 0.4271(3) 0.34825(18) 0.0720 1.0000 Uani . . . . . .
Cl82 Cl 0.68881(13) 0.28974(10) 0.32479(7) 0.1033 1.0000 Uani . . . . . .
Cl83 Cl 0.91985(11) 0.44584(10) 0.36354(7) 0.0926 1.0000 Uani . . . . . .
Cl84 Cl 0.72332(11) 0.48364(10) 0.41413(6) 0.0936 1.0000 Uani . . . . . .
C163 C 0.3905(9) 0.8889(14) 0.1390(13) 0.0544 0.40(3) Uani . . P 2 2 .
H811 H 0.7576 0.4635 0.3142 0.0874 1.0000 Uiso R . . . . .
H771 H 0.6179 0.8860 0.5095 0.0901 1.0000 Uiso R . . . . .
H542 H 0.7187 0.9449 0.3719 0.0412 1.0000 Uiso R . . . . .
H541 H 0.7826 0.8575 0.3625 0.0412 1.0000 Uiso R . . . . .
H601 H 0.7751 1.1019 0.3216 0.0540 1.0000 Uiso R . . . . .
H591 H 0.9260 1.2277 0.2924 0.0701 1.0000 Uiso R . . . . .
H581 H 1.0899 1.1844 0.2708 0.0672 1.0000 Uiso R . . . . .
H571 H 1.1039 1.0160 0.2786 0.0621 1.0000 Uiso R . . . . .
H561 H 0.9536 0.8935 0.3110 0.0513 1.0000 Uiso R . . . . .
H651 H 0.4030 0.9946 0.0589 0.0655 1.0000 Uiso R . . . . .
H661 H 0.5379 1.1371 0.0324 0.0772 1.0000 Uiso R . . . . .
H671 H 0.7172 1.2132 0.0929 0.0805 1.0000 Uiso R . . . . .
H681 H 0.7651 1.1474 0.1808 0.0995 1.0000 Uiso R . . . . .
H691 H 0.6284 1.0016 0.2069 0.0834 1.0000 Uiso R . . . . .
H61 H 0.8207 0.7780 0.1779 0.0339 1.0000 Uiso R . . . . .
H41 H 0.5854 0.7630 0.0303 0.0349 1.0000 Uiso R . . . . .
H412 H 0.9498 1.0040 0.1095 0.0826 1.0000 Uiso R . . . . .
H411 H 0.8491 0.9866 0.1505 0.0826 1.0000 Uiso R . . . . .
H413 H 0.9382 0.9208 0.1546 0.0824 1.0000 Uiso R . . . . .
H391 H 0.9480 0.8432 0.0218 0.0858 1.0000 Uiso R . . . . .
H393 H 0.9248 0.7689 0.0710 0.0852 1.0000 Uiso R . . . . .
H392 H 0.8366 0.7385 0.0080 0.0855 1.0000 Uiso R . . . . .
H401 H 0.8259 0.9696 0.0135 0.0767 1.0000 Uiso R . . . . .
H402 H 0.7111 0.9472 0.0427 0.0766 1.0000 Uiso R . . . . .
H403 H 0.7243 0.8617 -0.0131 0.0758 1.0000 Uiso R . . . . .
H431 H 0.5650 0.4230 0.1300 0.0464 1.0000 Uiso R . . . . .
H432 H 0.4618 0.4112 0.0753 0.0470 1.0000 Uiso R . . . . .
H451 H 0.2558 0.3452 0.1092 0.0823 1.0000 Uiso R . . . . .
H461 H 0.1353 0.2015 0.1413 0.1080 1.0000 Uiso R . . . . .
H471 H 0.2123 0.0951 0.1945 0.1076 1.0000 Uiso R . . . . .
H481 H 0.4124 0.1427 0.2228 0.1130 1.0000 Uiso R . . . . .
H491 H 0.5345 0.2907 0.1906 0.0830 1.0000 Uiso R . . . . .
H251 H 0.1712 0.4812 0.0651 0.0398 1.0000 Uiso R . . . . .
H181 H 0.0036 0.7135 0.3506 0.0370 1.0000 Uiso R . . . . .
H161 H 0.3205 0.8890 0.4504 0.0332 1.0000 Uiso R . . . . .
H311 H -0.1014 0.3182 0.0622 0.0985 1.0000 Uiso R . . . . .
H312 H -0.0123 0.3953 0.0296 0.0988 1.0000 Uiso R . . . . .
H313 H 0.0316 0.3363 0.0798 0.0984 1.0000 Uiso R . . . . .
H331 H -0.1864 0.4546 0.0921 0.0915 1.0000 Uiso R . . . . .
H333 H -0.1171 0.5648 0.1370 0.0916 1.0000 Uiso R . . . . .
H332 H -0.0963 0.5458 0.0676 0.0918 1.0000 Uiso R . . . . .
H322 H -0.1161 0.3687 0.1762 0.0867 1.0000 Uiso R . . . . .
H321 H -0.0304 0.4768 0.2183 0.0864 1.0000 Uiso R . . . . .
H323 H 0.0156 0.3805 0.1912 0.0868 1.0000 Uiso R . . . . .
H121 H 0.3644 0.6901 0.3789 0.0329 1.0000 Uiso R . . . . .
H101 H 0.5102 0.4940 0.2861 0.0323 1.0000 Uiso R . . . . .
H632 H 0.4399 0.9382 0.2124 0.0599 0.60(3) Uiso R . P 2 1 .
H631 H 0.3424 0.9100 0.1514 0.0602 0.60(3) Uiso R . P 2 1 .
H1631 H 0.3522 0.9128 0.1728 0.0702 0.40(3) Uiso R . P 2 2 .
H1632 H 0.3364 0.8681 0.0991 0.0700 0.40(3) Uiso R . P 2 2 .
C152 C 0.2581(18) 0.5149(12) 0.3994(8) 0.0718 0.240(6) Uani . U P 1 2 .
C153 C 0.3893(16) 0.4043(14) 0.3760(11) 0.0749 0.240(6) Uani . U P 1 2 .
C151 C 0.2538(16) 0.4246(16) 0.2913(11) 0.0937 0.240(6) Uani . U P 1 2 .
H511 H 0.1528 0.4082 0.3289 0.1108 0.760(6) Uiso R . P 1 1 .
H512 H 0.1915 0.5328 0.3316 0.1110 0.760(6) Uiso R . P 1 1 .
H513 H 0.2091 0.4550 0.2742 0.1110 0.760(6) Uiso R . P 1 1 .
H523 H 0.2827 0.4344 0.4340 0.1269 0.760(6) Uiso R . P 1 1 .
H522 H 0.3207 0.5604 0.4390 0.1268 0.760(6) Uiso R . P 1 1 .
H521 H 0.4170 0.5010 0.4425 0.1265 0.760(6) Uiso R . P 1 1 .
H533 H 0.2967 0.3126 0.3433 0.0736 0.760(6) Uiso R . P 1 1 .
H531 H 0.4308 0.3706 0.3456 0.0742 0.760(6) Uiso R . P 1 1 .
H532 H 0.3428 0.3557 0.2842 0.0740 0.760(6) Uiso R . P 1 1 .
H1523 H 0.2191 0.4561 0.4182 0.1080 0.240(6) Uiso R . P 1 2 .
H1522 H 0.3057 0.5743 0.4320 0.1079 0.240(6) Uiso R . P 1 2 .
H1521 H 0.2012 0.5373 0.3765 0.1080 0.240(6) Uiso R . P 1 2 .
H1531 H 0.3315 0.3380 0.3799 0.1469 0.240(6) Uiso R . P 1 2 .
H1532 H 0.4381 0.4386 0.4165 0.1468 0.240(6) Uiso R . P 1 2 .
H1533 H 0.4367 0.3876 0.3455 0.1471 0.240(6) Uiso R . P 1 2 .
H1511 H 0.1856 0.3703 0.2977 0.1350 0.240(6) Uiso R . P 1 2 .
H1513 H 0.2305 0.4769 0.2719 0.1350 0.240(6) Uiso R . P 1 2 .
H1512 H 0.2963 0.3910 0.2644 0.1350 0.240(6) Uiso R . P 1 2 .
H352 H -0.0573 0.7706 0.5019 0.1488 1.0000 Uiso R . . . . .
H351 H -0.0618 0.7975 0.4336 0.1489 1.0000 Uiso R . . . . .
H353 H -0.0500 0.6832 0.4440 0.1491 1.0000 Uiso R . . . . .
H362 H 0.0899 0.9325 0.5412 0.1159 1.0000 Uiso R . . . . .
H363 H 0.2117 0.9594 0.5163 0.1164 1.0000 Uiso R . . . . .
H361 H 0.0989 0.9663 0.4733 0.1164 1.0000 Uiso R . . . . .
H373 H 0.1285 0.7667 0.5572 0.1508 1.0000 Uiso R . . . . .
H372 H 0.2439 0.7966 0.5252 0.1515 1.0000 Uiso R . . . . .
H371 H 0.1392 0.6830 0.4975 0.1506 1.0000 Uiso R . . . . .
O100 O 0.186(3) 0.881(3) 0.1057(15) 0.344(16) 0.392(6) Uiso D . P 1 2 .

_refine_ls_extinction_coef       29.4(14)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.10433(3)
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 . 1.779(2) yes
C1 . C23 . 1.387(3) yes
C1 . C25 . 1.399(3) yes
S2 . C3 . 1.774(2) yes
S2 . O74 . 1.4360(18) yes
S2 . O75 . 1.4350(19) yes
C3 . C4 . 1.392(3) yes
C3 . C28 . 1.386(3) yes
C4 . C5 . 1.392(3) yes
C4 . H41 . 0.920 no
C5 . C6 . 1.402(3) yes
C5 . C38 . 1.531(3) yes
C6 . C7 . 1.390(3) yes
C6 . H61 . 0.937 no
C7 . S8 . 1.767(2) yes
C7 . C28 . 1.396(3) yes
S8 . C9 . 1.784(2) yes
S8 . O72 . 1.4416(17) yes
S8 . O73 . 1.4352(17) yes
C9 . C10 . 1.387(3) yes
C9 . C27 . 1.392(3) yes
C10 . C11 . 1.388(3) yes
C10 . H101 . 0.918 no
C11 . C12 . 1.388(3) yes
C11 . C50 . 1.534(3) yes
C12 . C13 . 1.393(3) yes
C12 . H121 . 0.920 no
C13 . S14 . 1.791(2) yes
C13 . C27 . 1.395(3) yes
S14 . C15 . 1.777(2) yes
S14 . O70 . 1.4391(17) yes
S14 . O71 . 1.4333(17) yes
C15 . C16 . 1.384(3) yes
C15 . C26 . 1.402(3) yes
C16 . C17 . 1.399(3) yes
C16 . H161 . 0.935 no
C17 . C18 . 1.384(3) yes
C17 . C34 . 1.538(3) yes
C18 . C19 . 1.398(3) yes
C18 . H181 . 0.935 no
C19 . S20 . 1.775(2) yes
C19 . C26 . 1.377(3) yes
S20 . C21 . 1.799(2) yes
S20 . O76 . 1.494(2) yes
C21 . C22 . 1.391(3) yes
C21 . C24 . 1.420(3) yes
C22 . C23 . 1.400(3) yes
C22 . O29 . 1.379(3) yes
C23 . O62 . 1.360(3) yes
C24 . C25 . 1.381(3) yes
C24 . C30 . 1.541(3) yes
C25 . H251 . 0.924 no
C26 . O29 . 1.361(3) yes
C27 . O61 . 1.370(2) yes
C28 . O42 . 1.374(3) yes
C30 . C31 . 1.540(4) yes
C30 . C32 . 1.530(4) yes
C30 . C33 . 1.537(5) yes
C31 . H311 . 0.956 no
C31 . H312 . 0.969 no
C31 . H313 . 0.966 no
C32 . H322 . 0.957 no
C32 . H321 . 0.975 no
C32 . H323 . 0.963 no
C33 . H331 . 0.963 no
C33 . H333 . 0.959 no
C33 . H332 . 0.959 no
C34 . C35 . 1.511(4) yes
C34 . C36 . 1.530(5) yes
C34 . C37 . 1.490(5) yes
C35 . H352 . 0.966 no
C35 . H351 . 0.972 no
C35 . H353 . 0.978 no
C36 . H362 . 0.974 no
C36 . H363 . 0.971 no
C36 . H361 . 0.985 no
C37 . H373 . 0.979 no
C37 . H372 . 0.973 no
C37 . H371 . 0.984 no
C38 . C39 . 1.540(4) yes
C38 . C40 . 1.532(4) yes
C38 . C41 . 1.534(4) yes
C39 . H391 . 0.965 no
C39 . H393 . 0.952 no
C39 . H392 . 0.970 no
C40 . H401 . 0.957 no
C40 . H402 . 0.958 no
C40 . H403 . 0.963 no
C41 . H412 . 0.964 no
C41 . H411 . 0.971 no
C41 . H413 . 0.964 no
O42 . C43 . 1.475(3) yes
C43 . C44 . 1.497(4) yes
C43 . H431 . 0.973 no
C43 . H432 . 0.954 no
C44 . C45 . 1.374(5) yes
C44 . C49 . 1.384(5) yes
C45 . C46 . 1.372(5) yes
C45 . H451 . 0.922 no
C46 . C47 . 1.353(8) yes
C46 . H461 . 0.929 no
C47 . C48 . 1.386(8) yes
C47 . H471 . 0.938 no
C48 . C49 . 1.401(5) yes
C48 . H481 . 0.933 no
C49 . H491 . 0.927 no
C50 . C51 . 1.521(5) yes
C50 . C52 . 1.516(5) yes
C50 . C53 . 1.537(4) yes
C50 . C152 . 1.535(15) yes
C50 . C153 . 1.490(17) yes
C50 . C151 . 1.48(2) yes
C51 . H511 . 0.964 no
C51 . H512 . 0.965 no
C51 . H513 . 0.955 no
C52 . H523 . 0.963 no
C52 . H522 . 0.968 no
C52 . H521 . 0.972 no
C53 . H533 . 0.967 no
C53 . H531 . 0.976 no
C53 . H532 . 0.973 no
C54 . C55 . 1.499(3) yes
C54 . O61 . 1.460(3) yes
C54 . H542 . 0.973 no
C54 . H541 . 0.962 no
C55 . C56 . 1.385(4) yes
C55 . C60 . 1.372(4) yes
C56 . C57 . 1.389(4) yes
C56 . H561 . 0.922 no
C57 . C58 . 1.372(5) yes
C57 . H571 . 0.944 no
C58 . C59 . 1.367(5) yes
C58 . H581 . 0.925 no
C59 . C60 . 1.390(4) yes
C59 . H591 . 0.931 no
C60 . H601 . 0.930 no
O62 . C63 . 1.494(8) yes
O62 . C163 . 1.432(12) yes
C63 . C64 . 1.458(9) yes
C63 . H632 . 0.957 no
C63 . H631 . 0.993 no
C64 . C65 . 1.376(4) yes
C64 . C69 . 1.361(5) yes
C64 . C65 . 1.376(4) yes
C64 . C69 . 1.361(5) yes
C64 . C163 . 1.577(11) yes
C65 . C66 . 1.366(4) yes
C65 . H651 . 0.947 no
C66 . C67 . 1.335(5) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.367(6) yes
C67 . H671 . 0.935 no
C68 . C69 . 1.405(6) yes
C68 . H681 . 0.930 no
C69 . H691 . 0.914 no
C77 . Cl78 . 1.721(4) yes
C77 . Cl79 . 1.759(5) yes
C77 . Cl80 . 1.758(4) yes
C77 . H771 . 0.976 no
C81 . Cl82 . 1.749(5) yes
C81 . Cl83 . 1.747(4) yes
C81 . Cl84 . 1.742(4) yes
C81 . H811 . 0.972 no
C163 . H1631 . 0.972 no
C163 . H1632 . 0.978 no
C152 . H1523 . 0.959 no
C152 . H1522 . 0.958 no
C152 . H1521 . 0.957 no
C153 . H1531 . 0.968 no
C153 . H1532 . 0.967 no
C153 . H1533 . 0.965 no
C151 . H1511 . 0.960 no
C151 . H1513 . 0.961 no
C151 . H1512 . 0.963 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 . C23 . 121.43(16) yes
S2 . C1 . C25 . 117.27(17) yes
C23 . C1 . C25 . 121.2(2) yes
C1 . S2 . C3 . 105.27(10) yes
C1 . S2 . O74 . 106.95(10) yes
C3 . S2 . O74 . 110.42(11) yes
C1 . S2 . O75 . 107.92(11) yes
C3 . S2 . O75 . 107.44(10) yes
O74 . S2 . O75 . 118.10(11) yes
S2 . C3 . C4 . 117.78(17) yes
S2 . C3 . C28 . 120.66(17) yes
C4 . C3 . C28 . 121.4(2) yes
C3 . C4 . C5 . 121.1(2) yes
C3 . C4 . H41 . 119.0 no
C5 . C4 . H41 . 119.8 no
C4 . C5 . C6 . 117.4(2) yes
C4 . C5 . C38 . 121.7(2) yes
C6 . C5 . C38 . 120.90(19) yes
C5 . C6 . C7 . 120.7(2) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 119.4 no
C6 . C7 . S8 . 119.12(16) yes
C6 . C7 . C28 . 121.5(2) yes
S8 . C7 . C28 . 119.29(16) yes
C7 . S8 . C9 . 103.69(10) yes
C7 . S8 . O72 . 109.56(10) yes
C9 . S8 . O72 . 107.35(10) yes
C7 . S8 . O73 . 109.30(10) yes
C9 . S8 . O73 . 108.99(10) yes
O72 . S8 . O73 . 117.09(10) yes
S8 . C9 . C10 . 117.39(16) yes
S8 . C9 . C27 . 120.13(16) yes
C10 . C9 . C27 . 122.48(19) yes
C9 . C10 . C11 . 120.7(2) yes
C9 . C10 . H101 . 119.5 no
C11 . C10 . H101 . 119.8 no
C10 . C11 . C12 . 116.95(19) yes
C10 . C11 . C50 . 122.6(2) yes
C12 . C11 . C50 . 120.35(19) yes
C11 . C12 . C13 . 122.6(2) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 118.4 no
C12 . C13 . S14 . 116.32(16) yes
C12 . C13 . C27 . 120.16(19) yes
S14 . C13 . C27 . 123.52(16) yes
C13 . S14 . C15 . 100.07(10) yes
C13 . S14 . O70 . 108.47(10) yes
C15 . S14 . O70 . 106.96(10) yes
C13 . S14 . O71 . 110.71(10) yes
C15 . S14 . O71 . 110.63(10) yes
O70 . S14 . O71 . 118.38(11) yes
S14 . C15 . C16 . 119.05(16) yes
S14 . C15 . C26 . 120.32(16) yes
C16 . C15 . C26 . 119.81(19) yes
C15 . C16 . C17 . 121.7(2) yes
C15 . C16 . H161 . 118.3 no
C17 . C16 . H161 . 120.0 no
C16 . C17 . C18 . 117.7(2) yes
C16 . C17 . C34 . 120.0(2) yes
C18 . C17 . C34 . 122.3(2) yes
C17 . C18 . C19 . 121.0(2) yes
C17 . C18 . H181 . 121.4 no
C19 . C18 . H181 . 117.6 no
C18 . C19 . S20 . 119.00(17) yes
C18 . C19 . C26 . 120.9(2) yes
S20 . C19 . C26 . 119.87(17) yes
C19 . S20 . C21 . 96.42(10) yes
C19 . S20 . O76 . 105.48(11) yes
C21 . S20 . O76 . 104.03(11) yes
S20 . C21 . C22 . 115.29(17) yes
S20 . C21 . C24 . 122.02(17) yes
C22 . C21 . C24 . 121.0(2) yes
C21 . C22 . C23 . 121.4(2) yes
C21 . C22 . O29 . 124.57(19) yes
C23 . C22 . O29 . 114.01(19) yes
C22 . C23 . C1 . 116.7(2) yes
C22 . C23 . O62 . 122.5(2) yes
C1 . C23 . O62 . 120.85(19) yes
C21 . C24 . C25 . 115.9(2) yes
C21 . C24 . C30 . 122.9(2) yes
C25 . C24 . C30 . 121.2(2) yes
C1 . C25 . C24 . 122.5(2) yes
C1 . C25 . H251 . 117.3 no
C24 . C25 . H251 . 120.2 no
C15 . C26 . C19 . 118.81(19) yes
C15 . C26 . O29 . 117.90(18) yes
C19 . C26 . O29 . 123.28(19) yes
C13 . C27 . C9 . 116.94(18) yes
C13 . C27 . O61 . 123.61(19) yes
C9 . C27 . O61 . 119.45(18) yes
C7 . C28 . C3 . 117.18(19) yes
C7 . C28 . O42 . 120.9(2) yes
C3 . C28 . O42 . 121.78(19) yes
C22 . O29 . C26 . 120.15(17) yes
C24 . C30 . C31 . 110.6(2) yes
C24 . C30 . C32 . 110.1(2) yes
C31 . C30 . C32 . 108.7(3) yes
C24 . C30 . C33 . 110.8(3) yes
C31 . C30 . C33 . 106.2(3) yes
C32 . C30 . C33 . 110.4(2) yes
C30 . C31 . H311 . 108.9 no
C30 . C31 . H312 . 111.8 no
H311 . C31 . H312 . 108.8 no
C30 . C31 . H313 . 109.3 no
H311 . C31 . H313 . 108.7 no
H312 . C31 . H313 . 109.3 no
C30 . C32 . H322 . 109.8 no
C30 . C32 . H321 . 110.5 no
H322 . C32 . H321 . 108.2 no
C30 . C32 . H323 . 109.3 no
H322 . C32 . H323 . 108.5 no
H321 . C32 . H323 . 110.5 no
C30 . C33 . H331 . 109.5 no
C30 . C33 . H333 . 110.0 no
H331 . C33 . H333 . 108.0 no
C30 . C33 . H332 . 111.6 no
H331 . C33 . H332 . 110.0 no
H333 . C33 . H332 . 107.8 no
C17 . C34 . C35 . 112.0(2) yes
C17 . C34 . C36 . 108.5(2) yes
C35 . C34 . C36 . 105.7(3) yes
C17 . C34 . C37 . 110.0(2) yes
C35 . C34 . C37 . 112.3(4) yes
C36 . C34 . C37 . 108.1(4) yes
C34 . C35 . H352 . 109.2 no
C34 . C35 . H351 . 108.2 no
H352 . C35 . H351 . 109.4 no
C34 . C35 . H353 . 108.7 no
H352 . C35 . H353 . 110.3 no
H351 . C35 . H353 . 111.1 no
C34 . C36 . H362 . 108.6 no
C34 . C36 . H363 . 106.3 no
H362 . C36 . H363 . 109.9 no
C34 . C36 . H361 . 109.5 no
H362 . C36 . H361 . 111.2 no
H363 . C36 . H361 . 111.2 no
C34 . C37 . H373 . 108.1 no
C34 . C37 . H372 . 109.5 no
H373 . C37 . H372 . 110.7 no
C34 . C37 . H371 . 106.0 no
H373 . C37 . H371 . 110.0 no
H372 . C37 . H371 . 112.3 no
C5 . C38 . C39 . 106.6(2) yes
C5 . C38 . C40 . 111.8(2) yes
C39 . C38 . C40 . 109.4(2) yes
C5 . C38 . C41 . 110.9(2) yes
C39 . C38 . C41 . 109.4(2) yes
C40 . C38 . C41 . 108.7(2) yes
C38 . C39 . H391 . 111.4 no
C38 . C39 . H393 . 109.2 no
H391 . C39 . H393 . 108.7 no
C38 . C39 . H392 . 108.8 no
H391 . C39 . H392 . 109.6 no
H393 . C39 . H392 . 109.0 no
C38 . C40 . H401 . 108.8 no
C38 . C40 . H402 . 109.7 no
H401 . C40 . H402 . 109.5 no
C38 . C40 . H403 . 110.0 no
H401 . C40 . H403 . 108.4 no
H402 . C40 . H403 . 110.3 no
C38 . C41 . H412 . 108.6 no
C38 . C41 . H411 . 109.9 no
H412 . C41 . H411 . 109.0 no
C38 . C41 . H413 . 110.2 no
H412 . C41 . H413 . 109.4 no
H411 . C41 . H413 . 109.8 no
C28 . O42 . C43 . 111.18(16) yes
O42 . C43 . C44 . 108.70(19) yes
O42 . C43 . H431 . 108.3 no
C44 . C43 . H431 . 108.8 no
O42 . C43 . H432 . 109.4 no
C44 . C43 . H432 . 110.4 no
H431 . C43 . H432 . 111.2 no
C43 . C44 . C45 . 120.9(3) yes
C43 . C44 . C49 . 120.3(3) yes
C45 . C44 . C49 . 118.7(3) yes
C44 . C45 . C46 . 121.5(4) yes
C44 . C45 . H451 . 119.2 no
C46 . C45 . H451 . 119.4 no
C45 . C46 . C47 . 120.3(5) yes
C45 . C46 . H461 . 119.7 no
C47 . C46 . H461 . 119.9 no
C46 . C47 . C48 . 120.1(4) yes
C46 . C47 . H471 . 120.9 no
C48 . C47 . H471 . 119.0 no
C47 . C48 . C49 . 119.5(5) yes
C47 . C48 . H481 . 120.4 no
C49 . C48 . H481 . 120.1 no
C48 . C49 . C44 . 120.0(4) yes
C48 . C49 . H491 . 120.2 no
C44 . C49 . H491 . 119.8 no
C11 . C50 . C51 . 108.9(3) yes
C11 . C50 . C52 . 108.9(3) yes
C51 . C50 . C52 . 112.8(4) yes
C11 . C50 . C53 . 112.2(2) yes
C51 . C50 . C53 . 106.8(3) yes
C52 . C50 . C53 . 107.4(3) yes
C11 . C50 . C152 . 112.2(5) yes
C11 . C50 . C153 . 110.0(6) yes
C152 . C50 . C153 . 111.9(11) yes
C11 . C50 . C151 . 103.3(7) yes
C152 . C50 . C151 . 108.4(12) yes
C153 . C50 . C151 . 110.7(13) yes
C50 . C51 . H511 . 110.1 no
C50 . C51 . H512 . 111.1 no
H511 . C51 . H512 . 108.0 no
C50 . C51 . H513 . 110.3 no
H511 . C51 . H513 . 108.4 no
H512 . C51 . H513 . 108.8 no
C50 . C52 . H523 . 109.0 no
C50 . C52 . H522 . 109.3 no
H523 . C52 . H522 . 108.9 no
C50 . C52 . H521 . 109.1 no
H523 . C52 . H521 . 109.8 no
H522 . C52 . H521 . 110.8 no
C50 . C53 . H533 . 109.8 no
C50 . C53 . H531 . 113.9 no
H533 . C53 . H531 . 108.3 no
C50 . C53 . H532 . 108.7 no
H533 . C53 . H532 . 109.0 no
H531 . C53 . H532 . 107.1 no
C55 . C54 . O61 . 109.71(18) yes
C55 . C54 . H542 . 109.3 no
O61 . C54 . H542 . 109.7 no
C55 . C54 . H541 . 111.3 no
O61 . C54 . H541 . 108.0 no
H542 . C54 . H541 . 108.9 no
C54 . C55 . C56 . 120.1(2) yes
C54 . C55 . C60 . 120.7(2) yes
C56 . C55 . C60 . 119.2(2) yes
C55 . C56 . C57 . 120.3(3) yes
C55 . C56 . H561 . 120.0 no
C57 . C56 . H561 . 119.8 no
C56 . C57 . C58 . 119.7(3) yes
C56 . C57 . H571 . 119.4 no
C58 . C57 . H571 . 120.9 no
C57 . C58 . C59 . 120.6(3) yes
C57 . C58 . H581 . 119.6 no
C59 . C58 . H581 . 119.8 no
C58 . C59 . C60 . 119.7(3) yes
C58 . C59 . H591 . 121.3 no
C60 . C59 . H591 . 119.0 no
C59 . C60 . C55 . 120.6(3) yes
C59 . C60 . H601 . 119.8 no
C55 . C60 . H601 . 119.5 no
C54 . O61 . C27 . 112.24(16) yes
C23 . O62 . C63 . 118.5(6) yes
C23 . O62 . C163 . 106.6(5) yes
O62 . C63 . C64 . 111.4(6) yes
O62 . C63 . H632 . 110.0 no
C64 . C63 . H632 . 110.7 no
O62 . C63 . H631 . 106.5 no
C64 . C63 . H631 . 108.0 no
H632 . C63 . H631 . 110.1 no
C63 . C64 . C65 . 127.9(8) yes
C63 . C64 . C69 . 111.2(8) yes
C65 . C64 . C69 . 119.5(3) yes
C65 . C64 . C69 . 119.5(3) yes
C65 . C64 . C163 . 106.3(8) yes
C69 . C64 . C163 . 134.3(8) yes
C64 . C65 . C66 . 121.3(3) yes
C64 . C65 . H651 . 119.8 no
C66 . C65 . H651 . 118.9 no
C65 . C66 . C67 . 119.8(3) yes
C65 . C66 . H661 . 119.9 no
C67 . C66 . H661 . 120.3 no
C66 . C67 . C68 . 120.6(3) yes
C66 . C67 . H671 . 119.4 no
C68 . C67 . H671 . 120.1 no
C67 . C68 . C69 . 120.3(3) yes
C67 . C68 . H681 . 121.1 no
C69 . C68 . H681 . 118.6 no
C68 . C69 . C64 . 118.6(3) yes
C68 . C69 . H691 . 121.8 no
C64 . C69 . H691 . 119.6 no
Cl78 . C77 . Cl79 . 110.6(2) yes
Cl78 . C77 . Cl80 . 112.1(2) yes
Cl79 . C77 . Cl80 . 108.9(2) yes
Cl78 . C77 . H771 . 108.3 no
Cl79 . C77 . H771 . 109.2 no
Cl80 . C77 . H771 . 107.8 no
Cl82 . C81 . Cl83 . 111.5(2) yes
Cl82 . C81 . Cl84 . 109.2(2) yes
Cl83 . C81 . Cl84 . 111.3(2) yes
Cl82 . C81 . H811 . 108.7 no
Cl83 . C81 . H811 . 107.7 no
Cl84 . C81 . H811 . 108.4 no
C64 . C163 . O62 . 108.2(6) yes
C64 . C163 . H1631 . 108.8 no
O62 . C163 . H1631 . 109.6 no
C64 . C163 . H1632 . 110.6 no
O62 . C163 . H1632 . 110.5 no
H1631 . C163 . H1632 . 109.0 no
C50 . C152 . H1523 . 110.4 no
C50 . C152 . H1522 . 111.2 no
H1523 . C152 . H1522 . 109.1 no
C50 . C152 . H1521 . 107.9 no
H1523 . C152 . H1521 . 109.1 no
H1522 . C152 . H1521 . 109.1 no
C50 . C153 . H1531 . 110.2 no
C50 . C153 . H1532 . 110.6 no
H1531 . C153 . H1532 . 109.4 no
C50 . C153 . H1533 . 107.6 no
H1531 . C153 . H1533 . 109.4 no
H1532 . C153 . H1533 . 109.6 no
C50 . C151 . H1511 . 110.1 no
C50 . C151 . H1513 . 110.3 no
H1511 . C151 . H1513 . 109.2 no
C50 . C151 . H1512 . 108.1 no
H1511 . C151 . H1512 . 109.5 no
H1513 . C151 . H1512 . 109.6 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
C81 . H811 . O72 . 164 0.97 2.18 3.122(6) yes
C77 . H771 . O70 . 145 0.98 2.31 3.159(6) yes
C56 . H561 . O73 . 132 0.92 2.57 3.262(6) yes
C66 . H661 . O75 2_675 132 0.95 2.56 3.275(6) yes
C6 . H61 . O76 1_655 147 0.94 2.46 3.286(6) yes
C43 . H431 . O72 . 121 0.97 2.45 3.066(6) yes
C43 . H432 . O74 . 130 0.95 2.47 3.177(6) yes
C63 . H632 . O71 . 164 0.96 2.32 3.251(6) yes
C63 . H631 . O100 . 168 0.99 1.96 2.934(6) yes
C163 . H631 . O100 . 126 0.78 1.96 2.491(6) yes
C63 . H1631 . O100 . 134 0.88 2.26 2.934(6) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform; Methanol'
