# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_KM301
_database_code_depnum_ccdc_archive 'CCDC 2335766'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2024-02-27 deposited with the CCDC.	2024-04-16 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. 
;


#--------------------------------------------------------------- 
# _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                   10.1548(4)
_cell_length_b                   13.1857(5)
_cell_length_c                   17.8205(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.4068(13)
_cell_angle_gamma                90
_cell_volume                     2354.05(16)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 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'
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'


_cell_formula_units_Z            4

# Given Formula = C25 H50 N1 O6 S1 
# Dc =      1.39 Fooo =   1084.00 Mu =     15.71 M =    492.74
# Found Formula = C25 H33.87 O4 S1 
# Dc =      1.21 FOOO =    927.48 Mu =     14.37 M =    430.48

_chemical_formula_sum            'C25 H33.87 O4 S1'
_chemical_formula_moiety         'C25 H33.87 O4 S1'
_chemical_compound_source        .
_chemical_formula_weight         430.48


_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      4.19
_cell_measurement_theta_max      72.02
_cell_measurement_temperature    180

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.053
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_max          0.214

_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             927.480
_exptl_absorpt_coefficient_mu    1.437

# Sheldrick geometric approximatio 0.85 0.93 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex4 (Bruker AXS, 2019)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_reflns_number            88168
_diffrn_reflns_av_unetI/netI     0.041
_reflns_number_total             4640
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4640 
# Theoretical number of reflections is about 9283 


_diffrn_reflns_theta_min         4.191
_diffrn_reflns_theta_max         72.162
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        72.162
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.64
_oxford_diffrn_Wilson_scale      25.94

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

_refine_diff_density_min         -0.32
_refine_diff_density_max         0.46


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

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4640
_refine_ls_R_factor_ref          0.0374
_refine_ls_wR_factor_ref         0.1038
_refine_ls_goodness_of_fit_ref   1.0017
_refine_ls_shift/su_max          0.0010976
_refine_ls_shift/su_mean         0.0000623


# Computed with I/sigma = -10 
_reflns_number_all               4640
_refine_ls_R_factor_all          0.0374
_refine_ls_wR_factor_all         0.1038

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4482
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_gt          0.1032


_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) + ( 0.06P)² + 0.80P] 
 ,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
C1 C 0.77168(13) 0.20985(10) 0.41298(7) 0.0332 1.0000 Uani . . . . . .
C2 C 0.70043(12) 0.12020(11) 0.40386(7) 0.0358 1.0000 Uani . . . . . .
C3 C 0.71568(13) 0.05124(11) 0.46391(7) 0.0361 1.0000 Uani . . . . . .
C4 C 0.79727(12) 0.06604(10) 0.53419(7) 0.0322 1.0000 Uani . . . . . .
S5 S 0.97352(3) 0.20770(3) 0.625252(16) 0.0338 1.0000 Uani . . . . . .
C6 C 1.23117(13) 0.26635(10) 0.61696(7) 0.0348 1.0000 Uani . . . . . .
C7 C 1.32320(13) 0.32371(10) 0.58583(8) 0.0359 1.0000 Uani . . . . . .
C8 C 1.27525(13) 0.38426(11) 0.52271(8) 0.0382 1.0000 Uani . . . . . .
C9 C 1.14244(13) 0.38667(10) 0.48751(7) 0.0361 1.0000 Uani . . . . . .
O10 O 0.92270(9) 0.32032(7) 0.48388(5) 0.0355 1.0000 Uani . . . . . .
C11 C 0.85597(12) 0.22860(10) 0.48181(7) 0.0312 1.0000 Uani . . . . . .
C12 C 0.86978(12) 0.15892(10) 0.54236(6) 0.0306 1.0000 Uani . . . . . .
C13 C 1.09678(13) 0.26876(10) 0.58361(7) 0.0329 1.0000 Uani . . . . . .
C14 C 1.05439(12) 0.32466(10) 0.51871(7) 0.0326 1.0000 Uani . . . . . .
O15 O 0.76682(10) 0.27755(8) 0.35336(5) 0.0447 1.0000 Uani . . . . . .
C16 C 0.68357(18) 0.36430(13) 0.36021(9) 0.0532 1.0000 Uani . . . . . .
C17 C 0.61238(14) 0.09511(13) 0.32926(8) 0.0429 1.0000 Uani . . . . . .
C18 C 0.69089(16) 0.04941(14) 0.27217(8) 0.0513 1.0000 Uani . . . . . .
C19 C 0.80046(13) -0.01746(11) 0.59520(7) 0.0358 1.0000 Uani . . . . . .
C20 C 0.69779(17) -0.10180(12) 0.56973(9) 0.0484 1.0000 Uani . . . . . .
C21 C 0.93776(16) -0.06979(12) 0.60851(9) 0.0474 1.0000 Uani . . . . . .
C22 C 0.76371(15) 0.02616(12) 0.66921(8) 0.0417 1.0000 Uani . . . . . .
O23 O 1.03895(10) 0.13141(9) 0.67541(6) 0.0477 1.0000 Uani . . . . . .
O24 O 0.89625(10) 0.28323(9) 0.65680(6) 0.0463 1.0000 Uani . . . . . .
C25 C 1.47331(13) 0.32103(12) 0.61716(8) 0.0412 1.0000 Uani . . . . . .
C26 C 1.5483(2) 0.2842(2) 0.55523(13) 0.0651 0.870(3) Uani . . P 1 1 .
C27 C 1.50548(17) 0.25245(16) 0.68675(12) 0.0530 0.870(3) Uani . . P 1 1 .
C28 C 1.52277(19) 0.42855(16) 0.64215(13) 0.0562 0.870(3) Uani . . P 1 1 .
C29 C 1.09879(15) 0.45007(12) 0.41729(8) 0.0446 1.0000 Uani . . . . . .
C30 C 1.1206(3) 0.39677(17) 0.34616(10) 0.0720 1.0000 Uani . . . . . .
C261 C 1.4961(12) 0.3436(13) 0.6960(8) 0.0639 0.130(3) Uani . . P 1 2 .
C271 C 1.5545(13) 0.3985(13) 0.5749(11) 0.0712 0.130(3) Uani . . P 1 2 .
C281 C 1.5224(13) 0.2143(13) 0.5971(16) 0.0938 0.130(3) Uani . . P 1 2 .
H31 H 0.6678 -0.0101 0.4556 0.0419 1.0000 Uiso R . . . . .
H61 H 1.2562 0.2253 0.6615 0.0411 1.0000 Uiso R . . . . .
H81 H 1.3378 0.4252 0.5013 0.0471 1.0000 Uiso R . . . . .
H162 H 0.6763 0.4029 0.3140 0.0809 1.0000 Uiso R . . . . .
H161 H 0.7163 0.4038 0.4058 0.0789 1.0000 Uiso R . . . . .
H163 H 0.5935 0.3396 0.3655 0.0796 1.0000 Uiso R . . . . .
H172 H 0.5659 0.1560 0.3104 0.0510 1.0000 Uiso R . . . . .
H171 H 0.5428 0.0442 0.3384 0.0508 1.0000 Uiso R . . . . .
H182 H 0.6327 0.0359 0.2243 0.0763 1.0000 Uiso R . . . . .
H181 H 0.7608 0.0948 0.2608 0.0750 1.0000 Uiso R . . . . .
H183 H 0.7302 -0.0152 0.2902 0.0770 1.0000 Uiso R . . . . .
H203 H 0.6989 -0.1507 0.6123 0.0721 1.0000 Uiso R . . . . .
H201 H 0.7215 -0.1383 0.5251 0.0711 1.0000 Uiso R . . . . .
H202 H 0.6057 -0.0743 0.5563 0.0714 1.0000 Uiso R . . . . .
H211 H 0.9415 -0.1217 0.6467 0.0702 1.0000 Uiso R . . . . .
H212 H 1.0072 -0.0215 0.6266 0.0694 1.0000 Uiso R . . . . .
H213 H 0.9532 -0.1014 0.5599 0.0703 1.0000 Uiso R . . . . .
H222 H 0.7593 -0.0306 0.7029 0.0613 1.0000 Uiso R . . . . .
H223 H 0.8279 0.0748 0.6936 0.0602 1.0000 Uiso R . . . . .
H221 H 0.6748 0.0598 0.6571 0.0600 1.0000 Uiso R . . . . .
H261 H 1.6425 0.2860 0.5751 0.0964 0.870(3) Uiso R . P 1 1 .
H262 H 1.5278 0.3279 0.5115 0.0977 0.870(3) Uiso R . P 1 1 .
H263 H 1.5207 0.2166 0.5419 0.0971 0.870(3) Uiso R . P 1 1 .
H272 H 1.5986 0.2542 0.7042 0.0800 0.870(3) Uiso R . P 1 1 .
H273 H 1.4555 0.2723 0.7269 0.0790 0.870(3) Uiso R . P 1 1 .
H271 H 1.4778 0.1826 0.6723 0.0785 0.870(3) Uiso R . P 1 1 .
H281 H 1.6177 0.4243 0.6600 0.0835 0.870(3) Uiso R . P 1 1 .
H283 H 1.4772 0.4528 0.6832 0.0848 0.870(3) Uiso R . P 1 1 .
H282 H 1.5089 0.4785 0.5994 0.0852 0.870(3) Uiso R . P 1 1 .
H292 H 1.1535 0.5132 0.4210 0.0554 1.0000 Uiso R . . . . .
H291 H 1.0058 0.4692 0.4159 0.0527 1.0000 Uiso R . . . . .
H301 H 1.0990 0.4434 0.3023 0.1075 1.0000 Uiso R . . . . .
H303 H 1.2177 0.3772 0.3512 0.1069 1.0000 Uiso R . . . . .
H302 H 1.0605 0.3342 0.3398 0.1088 1.0000 Uiso R . . . . .
H2612 H 1.5828 0.3452 0.7228 0.0710 0.130(3) Uiso R . P 1 2 .
H2611 H 1.4247 0.3574 0.7212 0.0712 0.130(3) Uiso R . P 1 2 .
H2711 H 1.6451 0.4023 0.6012 0.0989 0.130(3) Uiso R . P 1 2 .
H2713 H 1.5149 0.4647 0.5737 0.0989 0.130(3) Uiso R . P 1 2 .
H2712 H 1.5542 0.3763 0.5237 0.0989 0.130(3) Uiso R . P 1 2 .
H2812 H 1.6181 0.2132 0.6064 0.1329 0.130(3) Uiso R . P 1 2 .
H2811 H 1.4896 0.1640 0.6284 0.1330 0.130(3) Uiso R . P 1 2 .
H2813 H 1.4906 0.2000 0.5446 0.1329 0.130(3) Uiso R . P 1 2 .

_refine_ls_extinction_coef       94(13)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.21851(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.382(2) yes
C1 . C11 . 1.3983(18) yes
C1 . O15 . 1.3824(16) yes
C2 . C3 . 1.393(2) yes
C2 . C17 . 1.5126(17) yes
C3 . C4 . 1.3978(18) yes
C3 . H31 . 0.944 no
C4 . C12 . 1.4242(19) yes
C4 . C19 . 1.5440(18) yes
S5 . C12 . 1.7880(12) yes
S5 . C13 . 1.7520(14) yes
S5 . O23 . 1.4346(10) yes
S5 . O24 . 1.4380(10) yes
C6 . C7 . 1.387(2) yes
C6 . C13 . 1.3969(18) yes
C6 . H61 . 0.960 no
C7 . C8 . 1.4002(19) yes
C7 . C25 . 1.5357(17) yes
C8 . C9 . 1.3917(19) yes
C8 . H81 . 0.958 no
C9 . C14 . 1.3928(19) yes
C9 . C29 . 1.5099(19) yes
O10 . C11 . 1.3839(16) yes
O10 . C14 . 1.3804(15) yes
C11 . C12 . 1.4066(18) yes
C13 . C14 . 1.3796(18) yes
O15 . C16 . 1.439(2) yes
C16 . H162 . 0.960 no
C16 . H161 . 0.976 no
C16 . H163 . 0.990 no
C17 . C18 . 1.516(2) yes
C17 . H172 . 0.964 no
C17 . H171 . 1.007 no
C18 . H182 . 0.972 no
C18 . H181 . 0.975 no
C18 . H183 . 0.973 no
C19 . C20 . 1.541(2) yes
C19 . C21 . 1.5388(19) yes
C19 . C22 . 1.5396(17) yes
C20 . H203 . 0.994 no
C20 . H201 . 0.992 no
C20 . H202 . 0.995 no
C21 . H211 . 0.962 no
C21 . H212 . 0.965 no
C21 . H213 . 0.997 no
C22 . H222 . 0.964 no
C22 . H223 . 0.966 no
C22 . H221 . 0.998 no
C25 . C26 . 1.519(2) yes
C25 . C27 . 1.527(2) yes
C25 . C28 . 1.545(2) yes
C25 . C261 . 1.417(15) yes
C25 . C271 . 1.579(16) yes
C25 . C281 . 1.554(14) yes
C26 . H261 . 0.965 no
C26 . H262 . 0.965 no
C26 . H263 . 0.953 no
C27 . H272 . 0.946 no
C27 . H273 . 0.979 no
C27 . H271 . 0.984 no
C28 . H281 . 0.966 no
C28 . H283 . 0.980 no
C28 . H282 . 0.999 no
C29 . C30 . 1.497(2) yes
C29 . H292 . 0.997 no
C29 . H291 . 0.973 no
C30 . H301 . 0.991 no
C30 . H303 . 1.009 no
C30 . H302 . 1.021 no
C261 . H2612 . 0.931 no
C261 . H2611 . 0.931 no
C271 . H2711 . 0.963 no
C271 . H2713 . 0.960 no
C271 . H2712 . 0.957 no
C281 . H2812 . 0.960 no
C281 . H2811 . 0.960 no
C281 . H2813 . 0.957 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
C2 . C1 . C11 . 119.22(12) yes
C2 . C1 . O15 . 120.66(12) yes
C11 . C1 . O15 . 119.99(12) yes
C1 . C2 . C3 . 118.53(12) yes
C1 . C2 . C17 . 120.90(13) yes
C3 . C2 . C17 . 120.52(13) yes
C2 . C3 . C4 . 124.90(13) yes
C2 . C3 . H31 . 116.7 no
C4 . C3 . H31 . 118.4 no
C3 . C4 . C12 . 115.63(12) yes
C3 . C4 . C19 . 118.20(12) yes
C12 . C4 . C19 . 126.17(11) yes
C12 . S5 . C13 . 100.41(6) yes
C12 . S5 . O23 . 114.39(6) yes
C13 . S5 . O23 . 107.22(6) yes
C12 . S5 . O24 . 106.66(6) yes
C13 . S5 . O24 . 108.70(6) yes
O23 . S5 . O24 . 117.95(7) yes
C7 . C6 . C13 . 119.52(12) yes
C7 . C6 . H61 . 122.3 no
C13 . C6 . H61 . 118.2 no
C6 . C7 . C8 . 117.63(12) yes
C6 . C7 . C25 . 122.40(12) yes
C8 . C7 . C25 . 119.96(13) yes
C7 . C8 . C9 . 124.01(13) yes
C7 . C8 . H81 . 118.3 no
C9 . C8 . H81 . 117.6 no
C8 . C9 . C14 . 116.40(12) yes
C8 . C9 . C29 . 121.19(13) yes
C14 . C9 . C29 . 122.36(12) yes
C11 . O10 . C14 . 118.84(10) yes
C1 . C11 . O10 . 113.88(11) yes
C1 . C11 . C12 . 121.83(12) yes
O10 . C11 . C12 . 124.29(11) yes
S5 . C12 . C4 . 128.23(9) yes
S5 . C12 . C11 . 111.73(10) yes
C4 . C12 . C11 . 119.88(11) yes
S5 . C13 . C6 . 121.68(10) yes
S5 . C13 . C14 . 117.00(10) yes
C6 . C13 . C14 . 121.21(13) yes
C9 . C14 . O10 . 118.87(11) yes
C9 . C14 . C13 . 121.04(12) yes
O10 . C14 . C13 . 120.09(12) yes
C1 . O15 . C16 . 113.31(11) yes
O15 . C16 . H162 . 108.2 no
O15 . C16 . H161 . 111.7 no
H162 . C16 . H161 . 113.5 no
O15 . C16 . H163 . 108.2 no
H162 . C16 . H163 . 108.2 no
H161 . C16 . H163 . 106.9 no
C2 . C17 . C18 . 112.12(11) yes
C2 . C17 . H172 . 108.1 no
C18 . C17 . H172 . 112.2 no
C2 . C17 . H171 . 109.5 no
C18 . C17 . H171 . 107.7 no
H172 . C17 . H171 . 107.2 no
C17 . C18 . H182 . 110.6 no
C17 . C18 . H181 . 112.1 no
H182 . C18 . H181 . 106.7 no
C17 . C18 . H183 . 111.0 no
H182 . C18 . H183 . 106.7 no
H181 . C18 . H183 . 109.4 no
C4 . C19 . C20 . 111.83(11) yes
C4 . C19 . C21 . 110.03(11) yes
C20 . C19 . C21 . 105.92(12) yes
C4 . C19 . C22 . 110.90(11) yes
C20 . C19 . C22 . 105.95(11) yes
C21 . C19 . C22 . 112.07(12) yes
C19 . C20 . H203 . 108.7 no
C19 . C20 . H201 . 110.2 no
H203 . C20 . H201 . 108.8 no
C19 . C20 . H202 . 111.8 no
H203 . C20 . H202 . 108.3 no
H201 . C20 . H202 . 109.0 no
C19 . C21 . H211 . 111.0 no
C19 . C21 . H212 . 110.5 no
H211 . C21 . H212 . 106.9 no
C19 . C21 . H213 . 108.7 no
H211 . C21 . H213 . 108.9 no
H212 . C21 . H213 . 110.8 no
C19 . C22 . H222 . 106.6 no
C19 . C22 . H223 . 113.2 no
H222 . C22 . H223 . 109.3 no
C19 . C22 . H221 . 108.6 no
H222 . C22 . H221 . 110.3 no
H223 . C22 . H221 . 108.8 no
C7 . C25 . C26 . 109.19(13) yes
C7 . C25 . C27 . 112.14(13) yes
C26 . C25 . C27 . 109.57(16) yes
C7 . C25 . C28 . 109.89(12) yes
C26 . C25 . C28 . 108.94(17) yes
C27 . C25 . C28 . 107.04(14) yes
C7 . C25 . C261 . 110.3(5) yes
C7 . C25 . C271 . 112.1(5) yes
C261 . C25 . C271 . 108.9(10) yes
C7 . C25 . C281 . 105.9(5) yes
C261 . C25 . C281 . 114.3(12) yes
C271 . C25 . C281 . 105.3(12) yes
C25 . C26 . H261 . 108.1 no
C25 . C26 . H262 . 109.2 no
H261 . C26 . H262 . 110.6 no
C25 . C26 . H263 . 108.5 no
H261 . C26 . H263 . 110.3 no
H262 . C26 . H263 . 110.0 no
C25 . C27 . H272 . 108.8 no
C25 . C27 . H273 . 111.6 no
H272 . C27 . H273 . 111.4 no
C25 . C27 . H271 . 109.1 no
H272 . C27 . H271 . 109.6 no
H273 . C27 . H271 . 106.3 no
C25 . C28 . H281 . 107.6 no
C25 . C28 . H283 . 110.1 no
H281 . C28 . H283 . 109.9 no
C25 . C28 . H282 . 112.7 no
H281 . C28 . H282 . 107.3 no
H283 . C28 . H282 . 109.2 no
C9 . C29 . C30 . 112.19(13) yes
C9 . C29 . H292 . 108.8 no
C30 . C29 . H292 . 106.8 no
C9 . C29 . H291 . 108.5 no
C30 . C29 . H291 . 112.1 no
H292 . C29 . H291 . 108.3 no
C29 . C30 . H301 . 109.4 no
C29 . C30 . H303 . 108.8 no
H301 . C30 . H303 . 108.4 no
C29 . C30 . H302 . 107.7 no
H301 . C30 . H302 . 111.3 no
H303 . C30 . H302 . 111.1 no
C25 . C261 . H2612 . 120.1 no
C25 . C261 . H2611 . 120.3 no
H2612 . C261 . H2611 . 119.5 no
C25 . C271 . H2711 . 109.4 no
C25 . C271 . H2713 . 110.4 no
H2711 . C271 . H2713 . 109.1 no
C25 . C271 . H2712 . 109.6 no
H2711 . C271 . H2712 . 109.5 no
H2713 . C271 . H2712 . 108.7 no
C25 . C281 . H2812 . 109.2 no
C25 . C281 . H2811 . 109.8 no
H2812 . C281 . H2811 . 109.1 no
C25 . C281 . H2813 . 109.5 no
H2812 . C281 . H2813 . 109.6 no
H2811 . C281 . H2813 . 109.7 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
C21 . H212 . O23 . 142 0.96 2.20 3.019(5) yes
C22 . H223 . O23 . 136 0.97 2.34 3.106(5) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 . C1 . C2 . C3 . -0.2(3) yes
C11 . C1 . C2 . C17 . -177.56(19) yes
O15 . C1 . C2 . C3 . 175.64(18) yes
O15 . C1 . C2 . C17 . -1.7(3) yes
C2 . C1 . C11 . O10 . 179.49(17) yes
C2 . C1 . C11 . C12 . -0.4(3) yes
O15 . C1 . C11 . O10 . 3.6(3) yes
O15 . C1 . C11 . C12 . -176.25(17) yes
C2 . C1 . O15 . C16 . 103.5(3) yes
C11 . C1 . O15 . C16 . -80.7(3) yes
C1 . C2 . C3 . C4 . 0.9(3) yes
C1 . C2 . C3 . H31 . -178.3 no
C17 . C2 . C3 . C4 . 178.21(19) yes
C17 . C2 . C3 . H31 . -0.9 no
C1 . C2 . C17 . C18 . 83.0(3) yes
C1 . C2 . C17 . H172 . -41.2 no
C1 . C2 . C17 . H171 . -157.6 no
C3 . C2 . C17 . C18 . -94.3(3) yes
C3 . C2 . C17 . H172 . 141.5 no
C3 . C2 . C17 . H171 . 25.1 no
C2 . C3 . C4 . C12 . -0.8(3) yes
C2 . C3 . C4 . C19 . 178.81(18) yes
H31 . C3 . C4 . C12 . 178.3 no
H31 . C3 . C4 . C19 . -2.1 no
C3 . C4 . C12 . S5 . 175.15(16) yes
C3 . C4 . C12 . C11 . 0.2(3) yes
C19 . C4 . C12 . S5 . -4.5(3) yes
C19 . C4 . C12 . C11 . -179.40(18) yes
C3 . C4 . C19 . C20 . -5.9(3) yes
C3 . C4 . C19 . C21 . 111.5(3) yes
C3 . C4 . C19 . C22 . -124.0(3) yes
C12 . C4 . C19 . C20 . 173.7(2) yes
C12 . C4 . C19 . C21 . -68.9(3) yes
C12 . C4 . C19 . C22 . 55.6(3) yes
C13 . S5 . C12 . C4 . 145.1(2) yes
C13 . S5 . C12 . C11 . -39.7(2) yes
O23 . S5 . C12 . C4 . 30.6(3) yes
O23 . S5 . C12 . C11 . -154.10(19) yes
O24 . S5 . C12 . C4 . -101.7(2) yes
O24 . S5 . C12 . C11 . 73.6(2) yes
C12 . S5 . C13 . C6 . -141.1(2) yes
C12 . S5 . C13 . C14 . 42.8(3) yes
O23 . S5 . C13 . C6 . -21.3(3) yes
O23 . S5 . C13 . C14 . 162.5(2) yes
O24 . S5 . C13 . C6 . 107.2(2) yes
O24 . S5 . C13 . C14 . -68.9(3) yes
C13 . C6 . C7 . C8 . 1.7(3) yes
C13 . C6 . C7 . C25 . -177.1(2) yes
H61 . C6 . C7 . C8 . -177.3 no
H61 . C6 . C7 . C25 . 3.9 no
C7 . C6 . C13 . S5 . -173.87(18) yes
C7 . C6 . C13 . C14 . 2.1(3) yes
H61 . C6 . C13 . S5 . 5.2 no
H61 . C6 . C13 . C14 . -178.8 no
C6 . C7 . C8 . C9 . -3.0(3) yes
C6 . C7 . C8 . H81 . 178.9 no
C25 . C7 . C8 . C9 . 175.8(2) yes
C25 . C7 . C8 . H81 . -2.3 no
C6 . C7 . C25 . C26 . 119.4(4) yes
C6 . C7 . C25 . C27 . -2.3(4) yes
C6 . C7 . C25 . C28 . -121.2(3) yes
C6 . C7 . C25 . C261 . -54.8(16) yes
C6 . C7 . C25 . C271 . -176.3(17) yes
C6 . C7 . C25 . C281 . 69(3) yes
C8 . C7 . C25 . C26 . -59.5(4) yes
C8 . C7 . C25 . C27 . 178.9(3) yes
C8 . C7 . C25 . C28 . 60.0(4) yes
C8 . C7 . C25 . C261 . 126.4(16) yes
C8 . C7 . C25 . C271 . 4.9(17) yes
C8 . C7 . C25 . C281 . -109(3) yes
C7 . C8 . C9 . C14 . 0.4(3) yes
C7 . C8 . C9 . C29 . -177.0(2) yes
H81 . C8 . C9 . C14 . 178.5 no
H81 . C8 . C9 . C29 . 1.1 no
C8 . C9 . C14 . O10 . -176.90(19) yes
C8 . C9 . C14 . C13 . 3.6(3) yes
C29 . C9 . C14 . O10 . 0.5(3) yes
C29 . C9 . C14 . C13 . -179.0(2) yes
C8 . C9 . C29 . C30 . 83.4(4) yes
C8 . C9 . C29 . H292 . -34.6 no
C8 . C9 . C29 . H291 . -152.2 no
C14 . C9 . C29 . C30 . -93.9(3) yes
C14 . C9 . C29 . H292 . 148.1 no
C14 . C9 . C29 . H291 . 30.5 no
C14 . O10 . C11 . C1 . -140.22(18) yes
C14 . O10 . C11 . C12 . 39.6(2) yes
C11 . O10 . C14 . C9 . 143.06(19) yes
C11 . O10 . C14 . C13 . -37.4(3) yes
C1 . C11 . C12 . S5 . -175.36(15) yes
C1 . C11 . C12 . C4 . 0.4(3) yes
O10 . C11 . C12 . S5 . 4.8(3) yes
O10 . C11 . C12 . C4 . -179.47(16) yes
S5 . C13 . C14 . C9 . 171.26(17) yes
S5 . C13 . C14 . O10 . -8.3(3) yes
C6 . C13 . C14 . C9 . -4.9(3) yes
C6 . C13 . C14 . O10 . 175.55(18) yes
C1 . O15 . C16 . H162 . -172.8 no
C1 . O15 . C16 . H161 . 61.6 no
C1 . O15 . C16 . H163 . -55.8 no
C2 . C17 . C18 . H182 . -178.3 no
C2 . C17 . C18 . H181 . -59.3 no
C2 . C17 . C18 . H183 . 63.5 no
H172 . C17 . C18 . H182 . -56.4 no
H172 . C17 . C18 . H181 . 62.6 no
H172 . C17 . C18 . H183 . -174.7 no
H171 . C17 . C18 . H182 . 61.3 no
H171 . C17 . C18 . H181 . -179.7 no
H171 . C17 . C18 . H183 . -57.0 no
C4 . C19 . C20 . H203 . -175.8 no
C4 . C19 . C20 . H201 . 65.1 no
C4 . C19 . C20 . H202 . -56.3 no
C21 . C19 . C20 . H203 . 64.4 no
C21 . C19 . C20 . H201 . -54.8 no
C21 . C19 . C20 . H202 . -176.2 no
C22 . C19 . C20 . H203 . -54.8 no
C22 . C19 . C20 . H201 . -174.0 no
C22 . C19 . C20 . H202 . 64.6 no
C4 . C19 . C21 . H211 . 179.5 no
C4 . C19 . C21 . H212 . 61.1 no
C4 . C19 . C21 . H213 . -60.7 no
C20 . C19 . C21 . H211 . -59.4 no
C20 . C19 . C21 . H212 . -177.8 no
C20 . C19 . C21 . H213 . 60.3 no
C22 . C19 . C21 . H211 . 55.7 no
C22 . C19 . C21 . H212 . -62.7 no
C22 . C19 . C21 . H213 . 175.4 no
C4 . C19 . C22 . H222 . 174.7 no
C4 . C19 . C22 . H223 . -65.1 no
C4 . C19 . C22 . H221 . 55.9 no
C20 . C19 . C22 . H222 . 53.1 no
C20 . C19 . C22 . H223 . 173.4 no
C20 . C19 . C22 . H221 . -65.7 no
C21 . C19 . C22 . H222 . -61.9 no
C21 . C19 . C22 . H223 . 58.3 no
C21 . C19 . C22 . H221 . 179.3 no
C7 . C25 . C26 . H261 . 177.4 no
C7 . C25 . C26 . H262 . 57.0 no
C7 . C25 . C26 . H263 . -63.0 no
C27 . C25 . C26 . H261 . -59.4 no
C27 . C25 . C26 . H262 . -179.8 no
C27 . C25 . C26 . H263 . 60.2 no
C28 . C25 . C26 . H261 . 57.4 no
C28 . C25 . C26 . H262 . -63.0 no
C28 . C25 . C26 . H263 . 177.0 no
C261 . C25 . C26 . H261 . -11.2 no
C261 . C25 . C26 . H262 . -131.6 no
C261 . C25 . C26 . H263 . 108.5 no
C271 . C25 . C26 . H261 . 72.4 no
C271 . C25 . C26 . H262 . -48.0 no
C271 . C25 . C26 . H263 . -167.9 no
C281 . C25 . C26 . H261 . -88.3 no
C281 . C25 . C26 . H262 . 151.3 no
C281 . C25 . C26 . H263 . 31.3 no
C7 . C25 . C27 . H272 . -179.2 no
C7 . C25 . C27 . H273 . -56.0 no
C7 . C25 . C27 . H271 . 61.2 no
C26 . C25 . C27 . H272 . 59.3 no
C26 . C25 . C27 . H273 . -177.4 no
C26 . C25 . C27 . H271 . -60.2 no
C28 . C25 . C27 . H272 . -58.6 no
C28 . C25 . C27 . H273 . 64.6 no
C28 . C25 . C27 . H271 . -178.2 no
C261 . C25 . C27 . H272 . -81.1 no
C261 . C25 . C27 . H273 . 42.2 no
C261 . C25 . C27 . H271 . 159.4 no
C271 . C25 . C27 . H272 . -7.1 no
C271 . C25 . C27 . H273 . 116.2 no
C271 . C25 . C27 . H271 . -126.6 no
C281 . C25 . C27 . H272 . 82.1 no
C281 . C25 . C27 . H273 . -154.7 no
C281 . C25 . C27 . H271 . -37.5 no
C7 . C25 . C28 . H281 . -178.3 no
C7 . C25 . C28 . H283 . 62.0 no
C7 . C25 . C28 . H282 . -60.2 no
C26 . C25 . C28 . H281 . -58.7 no
C26 . C25 . C28 . H283 . -178.4 no
C26 . C25 . C28 . H282 . 59.4 no
C27 . C25 . C28 . H281 . 59.7 no
C27 . C25 . C28 . H283 . -60.0 no
C27 . C25 . C28 . H282 . 177.8 no
C261 . C25 . C28 . H281 . 78.7 no
C261 . C25 . C28 . H283 . -41.0 no
C261 . C25 . C28 . H282 . -163.2 no
C271 . C25 . C28 . H281 . -75.4 no
C271 . C25 . C28 . H283 . 164.9 no
C271 . C25 . C28 . H282 . 42.7 no
C281 . C25 . C28 . H281 . -15.2 no
C281 . C25 . C28 . H283 . -134.9 no
C281 . C25 . C28 . H282 . 102.9 no
C7 . C25 . C261 . H2612 . -179.5 no
C7 . C25 . C261 . H2611 . -0.1 no
C26 . C25 . C261 . H2612 . 9.1 no
C26 . C25 . C261 . H2611 . -171.5 no
C27 . C25 . C261 . H2612 . 78.3 no
C27 . C25 . C261 . H2611 . -102.2 no
C28 . C25 . C261 . H2612 . -77.2 no
C28 . C25 . C261 . H2611 . 102.2 no
C271 . C25 . C261 . H2612 . -56.1 no
C271 . C25 . C261 . H2611 . 123.3 no
C281 . C25 . C261 . H2612 . 61.3 no
C281 . C25 . C261 . H2611 . -119.3 no
C7 . C25 . C271 . H2711 . 171.0 no
C7 . C25 . C271 . H2713 . 50.9 no
C7 . C25 . C271 . H2712 . -68.9 no
C26 . C25 . C271 . H2711 . -89.0 no
C26 . C25 . C271 . H2713 . 151.0 no
C26 . C25 . C271 . H2712 . 31.2 no
C27 . C25 . C271 . H2711 . -1.1 no
C27 . C25 . C271 . H2713 . -121.2 no
C27 . C25 . C271 . H2712 . 119.0 no
C28 . C25 . C271 . H2711 . 72.7 no
C28 . C25 . C271 . H2713 . -47.4 no
C28 . C25 . C271 . H2712 . -167.2 no
C261 . C25 . C271 . H2711 . 48.6 no
C261 . C25 . C271 . H2713 . -71.4 no
C261 . C25 . C271 . H2712 . 168.8 no
C281 . C25 . C271 . H2711 . -74.3 no
C281 . C25 . C271 . H2713 . 165.6 no
C281 . C25 . C271 . H2712 . 45.8 no
C7 . C25 . C281 . H2812 . 168.7 no
C7 . C25 . C281 . H2811 . -71.8 no
C7 . C25 . C281 . H2813 . 48.7 no
C26 . C25 . C281 . H2812 . 67.0 no
C26 . C25 . C281 . H2811 . -173.5 no
C26 . C25 . C281 . H2813 . -53.0 no
C27 . C25 . C281 . H2812 . -83.5 no
C27 . C25 . C281 . H2811 . 36.0 no
C27 . C25 . C281 . H2813 . 156.5 no
C28 . C25 . C281 . H2812 . 5.3 no
C28 . C25 . C281 . H2811 . 124.8 no
C28 . C25 . C281 . H2813 . -114.7 no
C261 . C25 . C281 . H2812 . -69.6 no
C261 . C25 . C281 . H2811 . 49.8 no
C261 . C25 . C281 . H2813 . 170.3 no
C271 . C25 . C281 . H2812 . 49.8 no
C271 . C25 . C281 . H2811 . 169.3 no
C271 . C25 . C281 . H2813 . -70.2 no
C9 . C29 . C30 . H301 . -174.5 no
C9 . C29 . C30 . H303 . -56.2 no
C9 . C29 . C30 . H302 . 64.4 no
H292 . C29 . C30 . H301 . -55.3 no
H292 . C29 . C30 . H303 . 63.0 no
H292 . C29 . C30 . H302 . -176.5 no
H291 . C29 . C30 . H301 . 63.1 no
H291 . C29 . C30 . H303 . -178.6 no
H291 . C29 . C30 . H302 . -58.0 no



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of RATIO        is  -3.00
;
_chemical_name_systematic        'phenoxathiin derivative'
####################################################################### 
# 
# 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_KM303_3_8
_database_code_depnum_ccdc_archive 'CCDC 2335767'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2024-02-27 deposited with the CCDC.	2024-04-16 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. 
;


#--------------------------------------------------------------- 
# _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                   5.9326(3)
_cell_length_b                   16.6120(9)
_cell_length_c                   26.1176(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.059(3)
_cell_angle_gamma                90
_cell_volume                     2573.5(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
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'


_cell_formula_units_Z            4

# Given Formula = C29 H40 O2 
# Dc =      1.09 Fooo =    920.00 Mu =      5.04 M =    420.64
# Found Formula = C29 H42 O2 
# Dc =      1.09 FOOO =    928.00 Mu =      5.04 M =    422.65

_chemical_formula_sum            'C29 H42 O2'
_chemical_formula_moiety         'C29 H42 O2'
_chemical_compound_source        .
_chemical_formula_weight         422.65


_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      4.31
_cell_measurement_theta_max      74.20
_cell_measurement_temperature    180

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.038
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_max          0.421

_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.504

# Sheldrick geometric approximatio 0.97 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex4 (Bruker AXS, 2019)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_reflns_number            47694
_diffrn_reflns_av_unetI/netI     0.065
_reflns_number_total             4868
_diffrn_reflns_av_R_equivalents  0.046
# Number of reflections without Friedels Law is 9666 
# Number of reflections with Friedels Law is 4868 
# Theoretical number of reflections is about 4887 


_diffrn_reflns_theta_min         3.153
_diffrn_reflns_theta_max         70.064
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -7
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   2.79
_oxford_diffrn_Wilson_scale      40.42

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

_refine_diff_density_min         -0.32
_refine_diff_density_max         0.37


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

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4867
_refine_ls_R_factor_ref          0.0605
_refine_ls_wR_factor_ref         0.1486
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0003998
_refine_ls_shift/su_mean         0.0000463


# Computed with I/sigma = -10 
_reflns_number_all               4867
_refine_ls_R_factor_all          0.0605
_refine_ls_wR_factor_all         0.1486

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4131
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_gt          0.1394


_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) + ( 0.07P)² + 2.02P] 
 ,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
C1 C 0.6585(3) 0.30039(10) 0.47152(6) 0.0284 1.0000 Uani . . . . . .
C2 C 0.6522(3) 0.21970(10) 0.48614(6) 0.0285 1.0000 Uani . . . . . .
C3 C 0.7661(3) 0.16434(10) 0.45501(6) 0.0292 1.0000 Uani . . . . . .
C4 C 0.8873(3) 0.18244(10) 0.41153(6) 0.0276 1.0000 Uani . . . . . .
C5 C 1.1533(3) 0.30304(10) 0.31860(6) 0.0309 1.0000 Uani . . . . . .
C6 C 1.2294(3) 0.36784(11) 0.29022(6) 0.0311 1.0000 Uani . . . . . .
C7 C 1.1638(3) 0.44598(11) 0.30422(7) 0.0309 1.0000 Uani . . . . . .
C8 C 1.0258(3) 0.46299(10) 0.34536(6) 0.0291 1.0000 Uani . . . . . .
O9 O 0.8138(2) 0.39835(7) 0.41360(4) 0.0301 1.0000 Uani . . . . . .
C10 C 0.7854(3) 0.31971(10) 0.42896(6) 0.0280 1.0000 Uani . . . . . .
C11 C 0.9007(3) 0.26500(10) 0.39840(6) 0.0276 1.0000 Uani . . . . . .
C12 C 1.0114(3) 0.31575(10) 0.36017(6) 0.0288 1.0000 Uani . . . . . .
C13 C 0.9526(3) 0.39504(10) 0.37171(6) 0.0283 1.0000 Uani . . . . . .
O14 O 0.5551(2) 0.36023(7) 0.49901(5) 0.0332 1.0000 Uani . . . . . .
C15 C 0.3808(4) 0.40197(14) 0.47091(8) 0.0465 1.0000 Uani . . . . . .
C16 C 0.5342(3) 0.19286(11) 0.53524(7) 0.0326 1.0000 Uani . . . . . .
C17 C 0.2848(3) 0.21607(14) 0.53381(8) 0.0461 1.0000 Uani . . . . . .
C18 C 0.6507(3) 0.23290(14) 0.58156(7) 0.0427 1.0000 Uani . . . . . .
C19 C 0.5471(4) 0.10178(13) 0.54289(9) 0.0530 1.0000 Uani . . . . . .
C20 C 0.9990(3) 0.11557(10) 0.38031(7) 0.0310 1.0000 Uani . . . . . .
C21 C 0.9486(4) 0.03145(11) 0.40154(8) 0.0420 1.0000 Uani . . . . . .
C22 C 1.2562(3) 0.12571(12) 0.38253(8) 0.0399 1.0000 Uani . . . . . .
C23 C 0.9049(3) 0.11720(12) 0.32489(7) 0.0384 1.0000 Uani . . . . . .
C24 C 1.3706(3) 0.35374(11) 0.24209(7) 0.0355 1.0000 Uani . . . . . .
C25 C 1.4928(6) 0.27390(19) 0.24359(12) 0.0872 1.0000 Uani . . . . . .
C26 C 1.5432(6) 0.4194(2) 0.23480(13) 0.0894 1.0000 Uani . . . . . .
C27 C 1.2094(5) 0.3551(2) 0.19635(9) 0.0793 1.0000 Uani . . . . . .
C28 C 0.9585(3) 0.54845(10) 0.36129(7) 0.0315 1.0000 Uani . . . . . .
C29 C 1.0651(4) 0.61258(11) 0.32725(8) 0.0411 1.0000 Uani . . . . . .
C30 C 1.0409(3) 0.56374(11) 0.41671(7) 0.0375 1.0000 Uani . . . . . .
C31 C 0.7016(3) 0.55806(13) 0.35781(9) 0.0460 1.0000 Uani . . . . . .
H31 H 0.7587 0.1097 0.4642 0.0345 1.0000 Uiso R . . . . .
H51 H 1.1973 0.2512 0.3100 0.0365 1.0000 Uiso R . . . . .
H71 H 1.2163 0.4909 0.2849 0.0366 1.0000 Uiso R . . . . .
H152 H 0.3265 0.4423 0.4943 0.0705 1.0000 Uiso R . . . . .
H151 H 0.4383 0.4283 0.4410 0.0702 1.0000 Uiso R . . . . .
H153 H 0.2569 0.3660 0.4614 0.0712 1.0000 Uiso R . . . . .
H173 H 0.2103 0.1940 0.5636 0.0682 1.0000 Uiso R . . . . .
H171 H 0.2655 0.2746 0.5344 0.0687 1.0000 Uiso R . . . . .
H172 H 0.2102 0.1962 0.5039 0.0690 1.0000 Uiso R . . . . .
H181 H 0.5796 0.2179 0.6135 0.0635 1.0000 Uiso R . . . . .
H182 H 0.8088 0.2170 0.5835 0.0636 1.0000 Uiso R . . . . .
H183 H 0.6440 0.2915 0.5779 0.0644 1.0000 Uiso R . . . . .
H192 H 0.4764 0.0865 0.5750 0.0779 1.0000 Uiso R . . . . .
H193 H 0.7045 0.0847 0.5445 0.0784 1.0000 Uiso R . . . . .
H191 H 0.4690 0.0732 0.5150 0.0786 1.0000 Uiso R . . . . .
H211 H 1.0217 -0.0092 0.3812 0.0615 1.0000 Uiso R . . . . .
H213 H 0.9968 0.0247 0.4372 0.0621 1.0000 Uiso R . . . . .
H212 H 0.7864 0.0219 0.4003 0.0617 1.0000 Uiso R . . . . .
H222 H 1.3266 0.0910 0.3581 0.0600 1.0000 Uiso R . . . . .
H221 H 1.3147 0.1121 0.4164 0.0592 1.0000 Uiso R . . . . .
H223 H 1.3023 0.1802 0.3743 0.0588 1.0000 Uiso R . . . . .
H231 H 0.9885 0.0784 0.3045 0.0569 1.0000 Uiso R . . . . .
H233 H 0.9181 0.1704 0.3092 0.0568 1.0000 Uiso R . . . . .
H232 H 0.7466 0.1011 0.3253 0.0568 1.0000 Uiso R . . . . .
H252 H 1.5859 0.2692 0.2137 0.1292 1.0000 Uiso R . . . . .
H251 H 1.5877 0.2733 0.2743 0.1304 1.0000 Uiso R . . . . .
H253 H 1.3834 0.2298 0.2447 0.1316 1.0000 Uiso R . . . . .
H263 H 1.6322 0.4077 0.2049 0.1327 1.0000 Uiso R . . . . .
H261 H 1.6397 0.4238 0.2647 0.1348 1.0000 Uiso R . . . . .
H262 H 1.4668 0.4702 0.2300 0.1338 1.0000 Uiso R . . . . .
H271 H 1.2907 0.3493 0.1650 0.1187 1.0000 Uiso R . . . . .
H272 H 1.1193 0.4049 0.1961 0.1194 1.0000 Uiso R . . . . .
H273 H 1.1101 0.3087 0.1997 0.1192 1.0000 Uiso R . . . . .
H292 H 1.0173 0.6664 0.3390 0.0599 1.0000 Uiso R . . . . .
H293 H 1.2314 0.6083 0.3284 0.0611 1.0000 Uiso R . . . . .
H291 H 1.0117 0.6050 0.2925 0.0614 1.0000 Uiso R . . . . .
H301 H 0.9951 0.6176 0.4278 0.0551 1.0000 Uiso R . . . . .
H303 H 1.2065 0.5604 0.4197 0.0548 1.0000 Uiso R . . . . .
H302 H 0.9729 0.5253 0.4404 0.0550 1.0000 Uiso R . . . . .
H312 H 0.6578 0.6119 0.3687 0.0689 1.0000 Uiso R . . . . .
H311 H 0.6249 0.5190 0.3795 0.0683 1.0000 Uiso R . . . . .
H313 H 0.6495 0.5512 0.3225 0.0685 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       40(10)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.15809(12)
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 . C2 . 1.394(2) yes
C1 . C10 . 1.392(2) yes
C1 . O14 . 1.377(2) yes
C2 . C3 . 1.408(2) yes
C2 . C16 . 1.538(2) yes
C3 . C4 . 1.388(2) yes
C3 . H31 . 0.939 no
C4 . C11 . 1.416(2) yes
C4 . C20 . 1.536(2) yes
C5 . C6 . 1.387(2) yes
C5 . C12 . 1.402(2) yes
C5 . H51 . 0.929 no
C6 . C7 . 1.406(2) yes
C6 . C24 . 1.541(2) yes
C7 . C8 . 1.392(2) yes
C7 . H71 . 0.956 no
C8 . C13 . 1.396(2) yes
C8 . C28 . 1.534(2) yes
O9 . C10 . 1.378(2) yes
O9 . C13 . 1.383(2) yes
C10 . C11 . 1.397(2) yes
C11 . C12 . 1.471(2) yes
C12 . C13 . 1.397(2) yes
O14 . C15 . 1.435(2) yes
C15 . H152 . 0.966 no
C15 . H151 . 0.964 no
C15 . H153 . 0.976 no
C16 . C17 . 1.528(3) yes
C16 . C18 . 1.534(3) yes
C16 . C19 . 1.528(3) yes
C17 . H173 . 0.974 no
C17 . H171 . 0.979 no
C17 . H172 . 0.950 no
C18 . H181 . 0.975 no
C18 . H182 . 0.975 no
C18 . H183 . 0.979 no
C19 . H192 . 0.978 no
C19 . H193 . 0.976 no
C19 . H191 . 0.980 no
C20 . C21 . 1.535(3) yes
C20 . C22 . 1.535(3) yes
C20 . C23 . 1.542(2) yes
C21 . H211 . 0.967 no
C21 . H213 . 0.976 no
C21 . H212 . 0.976 no
C22 . H222 . 0.961 no
C22 . H221 . 0.972 no
C22 . H223 . 0.971 no
C23 . H231 . 0.977 no
C23 . H233 . 0.978 no
C23 . H232 . 0.977 no
C24 . C25 . 1.512(3) yes
C24 . C26 . 1.511(3) yes
C24 . C27 . 1.516(3) yes
C25 . H252 . 0.968 no
C25 . H251 . 0.971 no
C25 . H253 . 0.979 no
C26 . H263 . 0.971 no
C26 . H261 . 0.961 no
C26 . H262 . 0.964 no
C27 . H271 . 0.962 no
C27 . H272 . 0.985 no
C27 . H273 . 0.975 no
C28 . C29 . 1.532(2) yes
C28 . C30 . 1.540(3) yes
C28 . C31 . 1.534(3) yes
C29 . H292 . 0.989 no
C29 . H293 . 0.989 no
C29 . H291 . 0.964 no
C30 . H301 . 0.981 no
C30 . H303 . 0.986 no
C30 . H302 . 0.981 no
C31 . H312 . 0.975 no
C31 . H311 . 0.978 no
C31 . H313 . 0.974 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
C2 . C1 . C10 . 117.25(15) yes
C2 . C1 . O14 . 122.46(15) yes
C10 . C1 . O14 . 120.19(15) yes
C1 . C2 . C3 . 117.01(15) yes
C1 . C2 . C16 . 121.44(15) yes
C3 . C2 . C16 . 121.50(15) yes
C2 . C3 . C4 . 126.30(16) yes
C2 . C3 . H31 . 117.3 no
C4 . C3 . H31 . 116.4 no
C3 . C4 . C11 . 116.11(15) yes
C3 . C4 . C20 . 120.86(15) yes
C11 . C4 . C20 . 123.03(15) yes
C6 . C5 . C12 . 120.17(16) yes
C6 . C5 . H51 . 119.6 no
C12 . C5 . H51 . 120.2 no
C5 . C6 . C7 . 118.91(15) yes
C5 . C6 . C24 . 120.32(16) yes
C7 . C6 . C24 . 120.64(16) yes
C6 . C7 . C8 . 123.92(16) yes
C6 . C7 . H71 . 119.2 no
C8 . C7 . H71 . 116.8 no
C7 . C8 . C13 . 114.16(15) yes
C7 . C8 . C28 . 123.84(15) yes
C13 . C8 . C28 . 122.01(15) yes
C10 . O9 . C13 . 105.68(12) yes
C1 . C10 . O9 . 121.46(15) yes
C1 . C10 . C11 . 125.75(16) yes
O9 . C10 . C11 . 112.77(14) yes
C4 . C11 . C10 . 117.49(15) yes
C4 . C11 . C12 . 138.35(15) yes
C10 . C11 . C12 . 104.15(14) yes
C11 . C12 . C5 . 136.16(16) yes
C11 . C12 . C13 . 106.11(14) yes
C5 . C12 . C13 . 117.72(15) yes
C12 . C13 . C8 . 125.10(15) yes
C12 . C13 . O9 . 111.29(14) yes
C8 . C13 . O9 . 123.60(15) yes
C1 . O14 . C15 . 113.94(14) yes
O14 . C15 . H152 . 105.0 no
O14 . C15 . H151 . 111.8 no
H152 . C15 . H151 . 109.0 no
O14 . C15 . H153 . 111.5 no
H152 . C15 . H153 . 109.0 no
H151 . C15 . H153 . 110.4 no
C2 . C16 . C17 . 111.21(15) yes
C2 . C16 . C18 . 109.04(14) yes
C17 . C16 . C18 . 109.38(16) yes
C2 . C16 . C19 . 111.93(15) yes
C17 . C16 . C19 . 107.41(17) yes
C18 . C16 . C19 . 107.78(17) yes
C16 . C17 . H173 . 109.8 no
C16 . C17 . H171 . 111.3 no
H173 . C17 . H171 . 107.7 no
C16 . C17 . H172 . 111.6 no
H173 . C17 . H172 . 108.3 no
H171 . C17 . H172 . 107.8 no
C16 . C18 . H181 . 111.7 no
C16 . C18 . H182 . 110.1 no
H181 . C18 . H182 . 108.5 no
C16 . C18 . H183 . 109.6 no
H181 . C18 . H183 . 108.7 no
H182 . C18 . H183 . 108.1 no
C16 . C19 . H192 . 110.4 no
C16 . C19 . H193 . 109.9 no
H192 . C19 . H193 . 108.2 no
C16 . C19 . H191 . 111.1 no
H192 . C19 . H191 . 107.9 no
H193 . C19 . H191 . 109.3 no
C4 . C20 . C21 . 112.20(15) yes
C4 . C20 . C22 . 109.81(14) yes
C21 . C20 . C22 . 106.64(16) yes
C4 . C20 . C23 . 109.49(14) yes
C21 . C20 . C23 . 106.60(15) yes
C22 . C20 . C23 . 112.07(15) yes
C20 . C21 . H211 . 110.2 no
C20 . C21 . H213 . 113.2 no
H211 . C21 . H213 . 108.6 no
C20 . C21 . H212 . 109.6 no
H211 . C21 . H212 . 108.7 no
H213 . C21 . H212 . 106.5 no
C20 . C22 . H222 . 110.7 no
C20 . C22 . H221 . 110.3 no
H222 . C22 . H221 . 108.3 no
C20 . C22 . H223 . 112.2 no
H222 . C22 . H223 . 106.5 no
H221 . C22 . H223 . 108.7 no
C20 . C23 . H231 . 108.8 no
C20 . C23 . H233 . 112.2 no
H231 . C23 . H233 . 108.9 no
C20 . C23 . H232 . 108.5 no
H231 . C23 . H232 . 108.8 no
H233 . C23 . H232 . 109.6 no
C6 . C24 . C25 . 112.32(16) yes
C6 . C24 . C26 . 111.89(17) yes
C25 . C24 . C26 . 108.1(2) yes
C6 . C24 . C27 . 107.21(16) yes
C25 . C24 . C27 . 109.2(2) yes
C26 . C24 . C27 . 108.0(2) yes
C24 . C25 . H252 . 109.3 no
C24 . C25 . H251 . 107.5 no
H252 . C25 . H251 . 109.5 no
C24 . C25 . H253 . 109.8 no
H252 . C25 . H253 . 110.6 no
H251 . C25 . H253 . 110.0 no
C24 . C26 . H263 . 109.7 no
C24 . C26 . H261 . 110.3 no
H263 . C26 . H261 . 110.1 no
C24 . C26 . H262 . 109.3 no
H263 . C26 . H262 . 109.4 no
H261 . C26 . H262 . 108.1 no
C24 . C27 . H271 . 110.4 no
C24 . C27 . H272 . 110.6 no
H271 . C27 . H272 . 111.0 no
C24 . C27 . H273 . 106.9 no
H271 . C27 . H273 . 108.2 no
H272 . C27 . H273 . 109.6 no
C8 . C28 . C29 . 111.97(14) yes
C8 . C28 . C30 . 109.14(14) yes
C29 . C28 . C30 . 107.66(15) yes
C8 . C28 . C31 . 110.08(15) yes
C29 . C28 . C31 . 108.29(16) yes
C30 . C28 . C31 . 109.65(16) yes
C28 . C29 . H292 . 108.9 no
C28 . C29 . H293 . 110.8 no
H292 . C29 . H293 . 110.4 no
C28 . C29 . H291 . 108.9 no
H292 . C29 . H291 . 108.6 no
H293 . C29 . H291 . 109.2 no
C28 . C30 . H301 . 110.1 no
C28 . C30 . H303 . 111.3 no
H301 . C30 . H303 . 108.0 no
C28 . C30 . H302 . 111.0 no
H301 . C30 . H302 . 106.7 no
H303 . C30 . H302 . 109.6 no
C28 . C31 . H312 . 110.4 no
C28 . C31 . H311 . 111.7 no
H312 . C31 . H311 . 108.1 no
C28 . C31 . H313 . 110.0 no
H312 . C31 . H313 . 107.5 no
H311 . C31 . H313 . 109.0 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
C18 . H183 . O14 . 124 0.98 2.40 3.066(3) yes
C30 . H302 . O9 . 123 0.98 2.41 3.061(3) yes
C31 . H311 . O9 . 122 0.98 2.46 3.093(3) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 . C1 . C2 . C3 . -3.0(4) yes
C10 . C1 . C2 . C16 . 174.6(3) yes
O14 . C1 . C2 . C3 . -179.5(2) yes
O14 . C1 . C2 . C16 . -1.9(4) yes
C2 . C1 . C10 . O9 . -175.7(3) yes
C2 . C1 . C10 . C11 . 2.5(4) yes
O14 . C1 . C10 . O9 . 0.9(4) yes
O14 . C1 . C10 . C11 . 179.1(3) yes
C2 . C1 . O14 . C15 . -118.2(3) yes
C10 . C1 . O14 . C15 . 65.4(4) yes
C1 . C2 . C3 . C4 . 1.1(4) yes
C1 . C2 . C3 . H31 . -178.3 no
C16 . C2 . C3 . C4 . -176.5(3) yes
C16 . C2 . C3 . H31 . 4.1 no
C1 . C2 . C16 . C17 . 59.2(4) yes
C1 . C2 . C16 . C18 . -61.5(4) yes
C1 . C2 . C16 . C19 . 179.3(4) yes
C3 . C2 . C16 . C17 . -123.2(4) yes
C3 . C2 . C16 . C18 . 116.1(4) yes
C3 . C2 . C16 . C19 . -3.1(5) yes
C2 . C3 . C4 . C11 . 1.6(4) yes
C2 . C3 . C4 . C20 . -178.5(3) yes
H31 . C3 . C4 . C11 . -179.0 no
H31 . C3 . C4 . C20 . 0.9 no
C3 . C4 . C11 . C10 . -2.2(4) yes
C3 . C4 . C11 . C12 . 175.8(3) yes
C20 . C4 . C11 . C10 . 177.9(3) yes
C20 . C4 . C11 . C12 . -4.1(5) yes
C3 . C4 . C20 . C21 . 2.8(5) yes
C3 . C4 . C20 . C22 . -115.6(4) yes
C3 . C4 . C20 . C23 . 121.0(3) yes
C11 . C4 . C20 . C21 . -177.3(3) yes
C11 . C4 . C20 . C22 . 64.3(4) yes
C11 . C4 . C20 . C23 . -59.2(4) yes
C12 . C5 . C6 . C7 . 0.7(4) yes
C12 . C5 . C6 . C24 . -175.4(3) yes
H51 . C5 . C6 . C7 . -179.1 no
H51 . C5 . C6 . C24 . 4.8 no
C6 . C5 . C12 . C11 . -179.4(3) yes
C6 . C5 . C12 . C13 . -0.4(4) yes
H51 . C5 . C12 . C11 . 0.4 no
H51 . C5 . C12 . C13 . 179.4 no
C5 . C6 . C7 . C8 . 0.1(5) yes
C5 . C6 . C7 . H71 . 179.7 no
C24 . C6 . C7 . C8 . 176.2(3) yes
C24 . C6 . C7 . H71 . -4.2 no
C5 . C6 . C24 . C25 . -24.6(6) yes
C5 . C6 . C24 . C26 . -146.4(5) yes
C5 . C6 . C24 . C27 . 95.3(5) yes
C7 . C6 . C24 . C25 . 159.4(5) yes
C7 . C6 . C24 . C26 . 37.6(6) yes
C7 . C6 . C24 . C27 . -80.7(5) yes
C6 . C7 . C8 . C13 . -1.1(4) yes
C6 . C7 . C8 . C28 . 178.6(3) yes
H71 . C7 . C8 . C13 . 179.3 no
H71 . C7 . C8 . C28 . -1.0 no
C7 . C8 . C13 . C12 . 1.4(4) yes
C7 . C8 . C13 . O9 . -179.8(3) yes
C28 . C8 . C13 . C12 . -178.4(3) yes
C28 . C8 . C13 . O9 . 0.5(4) yes
C7 . C8 . C28 . C29 . -1.2(5) yes
C7 . C8 . C28 . C30 . -120.3(4) yes
C7 . C8 . C28 . C31 . 119.3(4) yes
C13 . C8 . C28 . C29 . 178.5(3) yes
C13 . C8 . C28 . C30 . 59.4(4) yes
C13 . C8 . C28 . C31 . -61.0(4) yes
C13 . O9 . C10 . C1 . 178.3(3) yes
C13 . O9 . C10 . C11 . -0.2(3) yes
C10 . O9 . C13 . C12 . 0.3(3) yes
C10 . O9 . C13 . C8 . -178.7(3) yes
C1 . C10 . C11 . C4 . 0.2(4) yes
C1 . C10 . C11 . C12 . -178.4(3) yes
O9 . C10 . C11 . C4 . 178.6(2) yes
O9 . C10 . C11 . C12 . -0.0(4) yes
C4 . C11 . C12 . C5 . 1.1(5) yes
C4 . C11 . C12 . C13 . -178.0(3) yes
C10 . C11 . C12 . C5 . 179.3(3) yes
C10 . C11 . C12 . C13 . 0.2(4) yes
C11 . C12 . C13 . C8 . 178.6(3) yes
C11 . C12 . C13 . O9 . -0.4(4) yes
C5 . C12 . C13 . C8 . -0.6(4) yes
C5 . C12 . C13 . O9 . -179.6(3) yes
C1 . O14 . C15 . H152 . -178.8 no
C1 . O14 . C15 . H151 . -60.8 no
C1 . O14 . C15 . H153 . 63.3 no
C2 . C16 . C17 . H173 . 174.5 no
C2 . C16 . C17 . H171 . -66.2 no
C2 . C16 . C17 . H172 . 54.3 no
C18 . C16 . C17 . H173 . -65.0 no
C18 . C16 . C17 . H171 . 54.3 no
C18 . C16 . C17 . H172 . 174.8 no
C19 . C16 . C17 . H173 . 51.7 no
C19 . C16 . C17 . H171 . 171.0 no
C19 . C16 . C17 . H172 . -68.5 no
C2 . C16 . C18 . H181 . 179.3 no
C2 . C16 . C18 . H182 . -60.1 no
C2 . C16 . C18 . H183 . 58.8 no
C17 . C16 . C18 . H181 . 57.5 no
C17 . C16 . C18 . H182 . 178.1 no
C17 . C16 . C18 . H183 . -63.1 no
C19 . C16 . C18 . H181 . -59.0 no
C19 . C16 . C18 . H182 . 61.6 no
C19 . C16 . C18 . H183 . -179.5 no
C2 . C16 . C19 . H192 . 177.7 no
C2 . C16 . C19 . H193 . 58.5 no
C2 . C16 . C19 . H191 . -62.6 no
C17 . C16 . C19 . H192 . -59.9 no
C17 . C16 . C19 . H193 . -179.2 no
C17 . C16 . C19 . H191 . 59.8 no
C18 . C16 . C19 . H192 . 57.8 no
C18 . C16 . C19 . H193 . -61.4 no
C18 . C16 . C19 . H191 . 177.5 no
C4 . C20 . C21 . H211 . -179.7 no
C4 . C20 . C21 . H213 . -58.0 no
C4 . C20 . C21 . H212 . 60.7 no
C22 . C20 . C21 . H211 . -59.5 no
C22 . C20 . C21 . H213 . 62.3 no
C22 . C20 . C21 . H212 . -179.0 no
C23 . C20 . C21 . H211 . 60.4 no
C23 . C20 . C21 . H213 . -177.8 no
C23 . C20 . C21 . H212 . -59.1 no
C4 . C20 . C22 . H222 . -168.9 no
C4 . C20 . C22 . H221 . 71.3 no
C4 . C20 . C22 . H223 . -50.1 no
C21 . C20 . C22 . H222 . 69.3 no
C21 . C20 . C22 . H221 . -50.5 no
C21 . C20 . C22 . H223 . -171.9 no
C23 . C20 . C22 . H222 . -47.0 no
C23 . C20 . C22 . H221 . -166.8 no
C23 . C20 . C22 . H223 . 71.9 no
C4 . C20 . C23 . H231 . 174.0 no
C4 . C20 . C23 . H233 . 53.5 no
C4 . C20 . C23 . H232 . -67.8 no
C21 . C20 . C23 . H231 . -64.4 no
C21 . C20 . C23 . H233 . 175.0 no
C21 . C20 . C23 . H232 . 53.8 no
C22 . C20 . C23 . H231 . 51.9 no
C22 . C20 . C23 . H233 . -68.6 no
C22 . C20 . C23 . H232 . 170.1 no
C6 . C24 . C25 . H252 . -176.6 no
C6 . C24 . C25 . H251 . -57.8 no
C6 . C24 . C25 . H253 . 61.9 no
C26 . C24 . C25 . H252 . -52.6 no
C26 . C24 . C25 . H251 . 66.2 no
C26 . C24 . C25 . H253 . -174.1 no
C27 . C24 . C25 . H252 . 64.7 no
C27 . C24 . C25 . H251 . -176.6 no
C27 . C24 . C25 . H253 . -56.8 no
C6 . C24 . C26 . H263 . 178.1 no
C6 . C24 . C26 . H261 . 56.7 no
C6 . C24 . C26 . H262 . -62.0 no
C25 . C24 . C26 . H263 . 53.9 no
C25 . C24 . C26 . H261 . -67.5 no
C25 . C24 . C26 . H262 . 173.8 no
C27 . C24 . C26 . H263 . -64.1 no
C27 . C24 . C26 . H261 . 174.5 no
C27 . C24 . C26 . H262 . 55.8 no
C6 . C24 . C27 . H271 . 177.0 no
C6 . C24 . C27 . H272 . 53.7 no
C6 . C24 . C27 . H273 . -65.6 no
C25 . C24 . C27 . H271 . -61.1 no
C25 . C24 . C27 . H272 . 175.6 no
C25 . C24 . C27 . H273 . 56.3 no
C26 . C24 . C27 . H271 . 56.2 no
C26 . C24 . C27 . H272 . -67.0 no
C26 . C24 . C27 . H273 . 173.7 no
C8 . C28 . C29 . H292 . -179.9 no
C8 . C28 . C29 . H293 . -58.3 no
C8 . C28 . C29 . H291 . 61.8 no
C30 . C28 . C29 . H292 . -59.9 no
C30 . C28 . C29 . H293 . 61.7 no
C30 . C28 . C29 . H291 . -178.2 no
C31 . C28 . C29 . H292 . 58.6 no
C31 . C28 . C29 . H293 . -179.8 no
C31 . C28 . C29 . H291 . -59.7 no
C8 . C28 . C30 . H301 . -178.3 no
C8 . C28 . C30 . H303 . 62.0 no
C8 . C28 . C30 . H302 . -60.4 no
C29 . C28 . C30 . H301 . 60.0 no
C29 . C28 . C30 . H303 . -59.7 no
C29 . C28 . C30 . H302 . 177.9 no
C31 . C28 . C30 . H301 . -57.6 no
C31 . C28 . C30 . H303 . -177.4 no
C31 . C28 . C30 . H302 . 60.3 no
C8 . C28 . C31 . H312 . 178.7 no
C8 . C28 . C31 . H311 . 58.4 no
C8 . C28 . C31 . H313 . -62.8 no
C29 . C28 . C31 . H312 . -58.6 no
C29 . C28 . C31 . H311 . -178.9 no
C29 . C28 . C31 . H313 . 59.9 no
C30 . C28 . C31 . H312 . 58.6 no
C30 . C28 . C31 . H311 . -61.7 no
C30 . C28 . C31 . H313 . 177.1 no



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of RATIO        is  -3.00
;

# 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 2 x .
_chemical_name_systematic        
1,3,6,8-Tetra-tert-butyl-4-methoxydibenzofuran
####################################################################### 
# 
# 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_15_KM_284_10
_database_code_depnum_ccdc_archive 'CCDC 2336467'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-04-16 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                   11.7442(4)
_cell_length_b                   14.1049(5)
_cell_length_c                   15.5420(6)
_cell_angle_alpha                63.6900(12)
_cell_angle_beta                 70.5333(14)
_cell_angle_gamma                73.0289(13)
_cell_volume                     2144.02(14)

_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 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 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 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

_chemical_formula_sum            'C43 H54 O10 S3'
_chemical_formula_moiety         'C43 H54 O10 S3'
_chemical_compound_source        .
_chemical_formula_weight         827.09


_cell_measurement_reflns_used    9590
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      31.36
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.210
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_max          0.452

_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.228

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex4'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex4 (Bruker AXS, 2021)'
_computing_cell_refinement       'Apex4 (Bruker AXS, 2021)'
_computing_data_reduction        'Apex4 (Bruker AXS, 2021)'
_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            148751
_diffrn_reflns_av_unetI/netI     0.053
_reflns_number_total             11528
_diffrn_reflns_av_R_equivalents  0.039

_diffrn_reflns_theta_min         1.505
_diffrn_reflns_theta_max         29.130
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        29.130
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -14
_reflns_limit_h_max              16
_reflns_limit_k_min              -16
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.11
_oxford_diffrn_Wilson_scale      43.52

_atom_sites_solution_primary     other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.62
_refine_diff_density_max         0.69

_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11495
_oxford_refine_ls_R_factor_ref   0.0590
_refine_ls_R_factor_all          0.0590
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_all         0.1597
_refine_ls_goodness_of_fit_ref   0.9601
_refine_ls_shift/su_max          0.0005957
_refine_ls_shift/su_mean         0.0000417

_oxford_reflns_number_all        11520
_oxford_refine_ls_R_factor_all   0.0592
_oxford_refine_ls_wR_factor_all  0.1608

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9902
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_gt          0.1447


_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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 1.85P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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 0.80032(16) 1.03788(13) 0.18957(12) 0.0252 1.0000 Uani . . . . . .
S2 S 0.89717(4) 0.95312(3) 0.27049(3) 0.0270 1.0000 Uani . . . . . .
C3 C 0.88039(15) 0.81721(12) 0.31301(12) 0.0242 1.0000 Uani . . . . . .
C4 C 0.98096(15) 0.75153(13) 0.27804(12) 0.0257 1.0000 Uani . . . . . .
C5 C 0.98433(15) 0.64131(13) 0.31103(12) 0.0242 1.0000 Uani . . . . . .
C6 C 0.88049(15) 0.60082(13) 0.37797(12) 0.0245 1.0000 Uani . . . . . .
C7 C 0.77850(14) 0.66657(13) 0.41189(12) 0.0235 1.0000 Uani . . . . . .
S8 S 0.64936(4) 0.60433(3) 0.49111(3) 0.0264 1.0000 Uani . . . . . .
C9 C 0.53393(15) 0.67071(13) 0.42448(12) 0.0244 1.0000 Uani . . . . . .
C10 C 0.42355(15) 0.72029(13) 0.46857(12) 0.0248 1.0000 Uani . . . . . .
C11 C 0.32873(15) 0.77323(13) 0.42020(12) 0.0256 1.0000 Uani . . . . . .
C12 C 0.35289(16) 0.78177(15) 0.32264(13) 0.0278 1.0000 Uani . . . . . .
C13 C 0.46406(16) 0.73410(15) 0.27834(12) 0.0272 1.0000 Uani . . . . . .
S14 S 0.49025(4) 0.76171(4) 0.15112(3) 0.0326 1.0000 Uani . . . . . .
C15 C 0.63910(16) 0.79638(15) 0.09425(12) 0.0279 1.0000 Uani . . . . . .
C16 C 0.70857(16) 0.75371(15) 0.02409(13) 0.0288 1.0000 Uani . . . . . .
C17 C 0.82807(16) 0.77237(14) -0.02559(12) 0.0263 1.0000 Uani . . . . . .
C18 C 0.87586(16) 0.83381(13) -0.00045(12) 0.0265 1.0000 Uani . . . . . .
C19 C 0.80740(16) 0.87542(13) 0.07032(12) 0.0253 1.0000 Uani . . . . . .
O20 O 0.86716(12) 0.92554(10) 0.09768(10) 0.0292 1.0000 Uani . . . . . .
C21 C 0.80569(16) 1.02206(13) 0.10596(13) 0.0261 1.0000 Uani . . . . . .
C22 C 0.75190(18) 1.10355(15) 0.03253(13) 0.0311 1.0000 Uani . . . . . .
C23 C 0.68665(17) 1.19725(14) 0.04577(13) 0.0308 1.0000 Uani . . . . . .
C24 C 0.67229(16) 1.21265(13) 0.13217(13) 0.0265 1.0000 Uani . . . . . .
C25 C 0.73241(16) 1.13120(13) 0.20327(12) 0.0255 1.0000 Uani . . . . . .
C26 C 0.68576(16) 0.85923(14) 0.11946(12) 0.0266 1.0000 Uani . . . . . .
C27 C 0.55489(15) 0.67340(13) 0.33007(12) 0.0253 1.0000 Uani . . . . . .
C28 C 0.77598(15) 0.77647(12) 0.38101(12) 0.0241 1.0000 Uani . . . . . .
O29 O 0.85944(15) 0.98409(11) 0.35358(11) 0.0380 1.0000 Uani . . . . . .
O30 O 1.02091(13) 0.96006(11) 0.21197(12) 0.0382 1.0000 Uani . . . . . .
C31 C 1.09531(16) 0.57289(15) 0.26831(15) 0.0325 1.0000 Uani . . . . . .
C32 C 1.0914(3) 0.6025(2) 0.16118(19) 0.0565 1.0000 Uani . . . . . .
C33 C 1.21418(19) 0.5979(2) 0.2672(2) 0.0526 1.0000 Uani . . . . . .
C34 C 1.0938(2) 0.45329(17) 0.3270(2) 0.0544 1.0000 Uani . . . . . .
O35 O 0.60873(12) 0.62673(12) 0.57917(9) 0.0352 1.0000 Uani . . . . . .
O36 O 0.68090(12) 0.49397(10) 0.50142(11) 0.0363 1.0000 Uani . . . . . .
C37 C 0.20404(17) 0.82442(16) 0.46735(14) 0.0328 1.0000 Uani . . . . . .
C38 C 0.1046(2) 0.7700(3) 0.4706(2) 0.0573 1.0000 Uani . . . . . .
C39 C 0.1956(2) 0.8077(2) 0.57286(18) 0.0550 1.0000 Uani . . . . . .
C40 C 0.1783(3) 0.9439(2) 0.4046(2) 0.0660 1.0000 Uani . . . . . .
O41 O 0.49308(14) 0.66624(15) 0.13826(12) 0.0473 1.0000 Uani . . . . . .
O42 O 0.40149(13) 0.85390(15) 0.11414(10) 0.0441 1.0000 Uani . . . . . .
C43 C 0.90043(18) 0.72665(16) -0.10482(14) 0.0336 1.0000 Uani . . . . . .
C44 C 0.8750(3) 0.6155(3) -0.0744(3) 0.0898 1.0000 Uani . . . . . .
C45 C 1.0354(2) 0.7217(3) -0.1248(3) 0.0704 1.0000 Uani . . . . . .
C46 C 0.8591(4) 0.7993(4) -0.1993(2) 0.0973 1.0000 Uani . . . . . .
C47 C 0.59078(17) 1.31317(15) 0.14759(14) 0.0315 1.0000 Uani . . . . . .
C48 C 0.4585(2) 1.3138(2) 0.1510(2) 0.0557 1.0000 Uani . . . . . .
C49 C 0.6351(2) 1.41421(16) 0.06179(18) 0.0451 1.0000 Uani . . . . . .
C50 C 0.5935(2) 1.31688(18) 0.24308(17) 0.0445 1.0000 Uani . . . . . .
O51 O 0.62574(13) 0.89315(12) 0.19501(10) 0.0365 1.0000 Uani . . . . . .
C52 C 0.5243(2) 0.9819(2) 0.1790(2) 0.0535 1.0000 Uani . . . . . .
O53 O 0.66510(11) 0.62799(10) 0.28655(10) 0.0307 1.0000 Uani . . . . . .
C54 C 0.6681(2) 0.52351(19) 0.2896(2) 0.0504 1.0000 Uani . . . . . .
O55 O 0.67370(12) 0.84231(11) 0.40926(11) 0.0353 1.0000 Uani . . . . . .
C56 C 0.6629(3) 0.8533(2) 0.50073(19) 0.0567 1.0000 Uani . . . . . .
H41 H 1.0473 0.7820 0.2325 0.0312 1.0000 Uiso R . . . . .
H61 H 0.8771 0.5271 0.3976 0.0316 1.0000 Uiso R . . . . .
H101 H 0.4108 0.7200 0.5345 0.0309 1.0000 Uiso R . . . . .
H121 H 0.2939 0.8255 0.2867 0.0333 1.0000 Uiso R . . . . .
H161 H 0.6766 0.7138 0.0063 0.0331 1.0000 Uiso R . . . . .
H181 H 0.9557 0.8523 -0.0399 0.0312 1.0000 Uiso R . . . . .
H221 H 0.7608 1.0942 -0.0275 0.0369 1.0000 Uiso R . . . . .
H231 H 0.6526 1.2554 -0.0093 0.0366 1.0000 Uiso R . . . . .
H251 H 0.7298 1.1356 0.2629 0.0289 1.0000 Uiso R . . . . .
H321 H 1.1579 0.5554 0.1382 0.0834 1.0000 Uiso R . . . . .
H323 H 1.1095 0.6762 0.1220 0.0843 1.0000 Uiso R . . . . .
H322 H 1.0103 0.5991 0.1575 0.0835 1.0000 Uiso R . . . . .
H331 H 1.2831 0.5461 0.2499 0.0780 1.0000 Uiso R . . . . .
H332 H 1.2134 0.5864 0.3331 0.0782 1.0000 Uiso R . . . . .
H333 H 1.2199 0.6730 0.2259 0.0785 1.0000 Uiso R . . . . .
H342 H 1.1653 0.4144 0.2986 0.0779 1.0000 Uiso R . . . . .
H341 H 1.0964 0.4330 0.3928 0.0785 1.0000 Uiso R . . . . .
H343 H 1.0226 0.4326 0.3266 0.0788 1.0000 Uiso R . . . . .
H382 H 0.0232 0.8022 0.5008 0.0846 1.0000 Uiso R . . . . .
H381 H 0.1261 0.6896 0.5163 0.0859 1.0000 Uiso R . . . . .
H383 H 0.1071 0.7768 0.4042 0.0869 1.0000 Uiso R . . . . .
H392 H 0.1191 0.8414 0.5937 0.0823 1.0000 Uiso R . . . . .
H391 H 0.2559 0.8458 0.5670 0.0823 1.0000 Uiso R . . . . .
H393 H 0.2109 0.7312 0.6120 0.0829 1.0000 Uiso R . . . . .
H402 H 0.0936 0.9683 0.4338 0.1010 1.0000 Uiso R . . . . .
H401 H 0.2294 0.9789 0.4159 0.1000 1.0000 Uiso R . . . . .
H403 H 0.1882 0.9618 0.3366 0.1013 1.0000 Uiso R . . . . .
H441 H 0.9316 0.5840 -0.1205 0.1253 1.0000 Uiso R . . . . .
H443 H 0.8879 0.5658 -0.0081 0.1244 1.0000 Uiso R . . . . .
H442 H 0.7908 0.6132 -0.0758 0.1255 1.0000 Uiso R . . . . .
H451 H 1.0766 0.6844 -0.1694 0.1041 1.0000 Uiso R . . . . .
H453 H 1.0562 0.7933 -0.1620 0.1043 1.0000 Uiso R . . . . .
H452 H 1.0655 0.6833 -0.0657 0.1037 1.0000 Uiso R . . . . .
H461 H 0.9022 0.7724 -0.2515 0.1433 1.0000 Uiso R . . . . .
H463 H 0.8759 0.8723 -0.2273 0.1452 1.0000 Uiso R . . . . .
H462 H 0.7700 0.8108 -0.1946 0.1459 1.0000 Uiso R . . . . .
H481 H 0.4120 1.3814 0.1548 0.0845 1.0000 Uiso R . . . . .
H483 H 0.4584 1.3123 0.0887 0.0844 1.0000 Uiso R . . . . .
H482 H 0.4264 1.2509 0.2134 0.0836 1.0000 Uiso R . . . . .
H491 H 0.5840 1.4757 0.0756 0.0680 1.0000 Uiso R . . . . .
H492 H 0.7178 1.4084 0.0624 0.0690 1.0000 Uiso R . . . . .
H493 H 0.6368 1.4172 -0.0043 0.0697 1.0000 Uiso R . . . . .
H502 H 0.5397 1.3795 0.2502 0.0674 1.0000 Uiso R . . . . .
H501 H 0.6762 1.3205 0.2394 0.0678 1.0000 Uiso R . . . . .
H503 H 0.5639 1.2533 0.3050 0.0662 1.0000 Uiso R . . . . .
H522 H 0.5366 1.0397 0.1941 0.0817 1.0000 Uiso R . . . . .
H521 H 0.5177 1.0093 0.1108 0.0821 1.0000 Uiso R . . . . .
H523 H 0.4512 0.9543 0.2209 0.0828 1.0000 Uiso R . . . . .
H542 H 0.7428 0.4995 0.2532 0.0754 1.0000 Uiso R . . . . .
H541 H 0.6625 0.4691 0.3551 0.0745 1.0000 Uiso R . . . . .
H543 H 0.5966 0.5225 0.2718 0.0756 1.0000 Uiso R . . . . .
H562 H 0.5847 0.8951 0.5104 0.0851 1.0000 Uiso R . . . . .
H561 H 0.7249 0.8904 0.4908 0.0862 1.0000 Uiso R . . . . .
H563 H 0.6637 0.7870 0.5555 0.0864 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14933(7)
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 . 1.7695(16) yes
C1 . C21 . 1.391(2) yes
C1 . C25 . 1.392(2) yes
S2 . C3 . 1.7780(16) yes
S2 . O29 . 1.4355(14) yes
S2 . O30 . 1.4394(15) yes
C3 . C4 . 1.389(2) yes
C3 . C28 . 1.400(2) yes
C4 . C5 . 1.397(2) yes
C4 . H41 . 0.923 no
C5 . C6 . 1.389(2) yes
C5 . C31 . 1.526(2) yes
C6 . C7 . 1.392(2) yes
C6 . H61 . 0.954 no
C7 . S8 . 1.7780(16) yes
C7 . C28 . 1.399(2) yes
S8 . C9 . 1.7669(17) yes
S8 . O35 . 1.4355(14) yes
S8 . O36 . 1.4380(14) yes
C9 . C10 . 1.394(2) yes
C9 . C27 . 1.390(2) yes
C10 . C11 . 1.392(2) yes
C10 . H101 . 0.983 no
C11 . C12 . 1.402(2) yes
C11 . C37 . 1.529(2) yes
C12 . C13 . 1.389(2) yes
C12 . H121 . 0.936 no
C13 . S14 . 1.7713(17) yes
C13 . C27 . 1.395(2) yes
S14 . C15 . 1.7783(17) yes
S14 . O41 . 1.4362(16) yes
S14 . O42 . 1.4330(17) yes
C15 . C16 . 1.385(2) yes
C15 . C26 . 1.405(2) yes
C16 . C17 . 1.396(2) yes
C16 . H161 . 0.930 no
C17 . C18 . 1.396(2) yes
C17 . C43 . 1.530(2) yes
C18 . C19 . 1.381(2) yes
C18 . H181 . 0.969 no
C19 . O20 . 1.3885(19) yes
C19 . C26 . 1.409(2) yes
O20 . C21 . 1.382(2) yes
C21 . C22 . 1.384(2) yes
C22 . C23 . 1.386(3) yes
C22 . H221 . 0.967 no
C23 . C24 . 1.402(2) yes
C23 . H231 . 0.989 no
C24 . C25 . 1.400(2) yes
C24 . C47 . 1.530(2) yes
C25 . H251 . 0.945 no
C26 . O51 . 1.362(2) yes
C27 . O53 . 1.364(2) yes
C28 . O55 . 1.3627(19) yes
C31 . C32 . 1.540(3) yes
C31 . C33 . 1.529(3) yes
C31 . C34 . 1.523(3) yes
C32 . H321 . 0.949 no
C32 . H323 . 0.988 no
C32 . H322 . 0.989 no
C33 . H331 . 0.972 no
C33 . H332 . 0.960 no
C33 . H333 . 0.974 no
C34 . H342 . 0.948 no
C34 . H341 . 0.941 no
C34 . H343 . 0.965 no
C37 . C38 . 1.550(3) yes
C37 . C39 . 1.522(3) yes
C37 . C40 . 1.524(3) yes
C38 . H382 . 0.988 no
C38 . H381 . 1.045 no
C38 . H383 . 0.985 no
C39 . H392 . 0.912 no
C39 . H391 . 0.966 no
C39 . H393 . 0.972 no
C40 . H402 . 0.976 no
C40 . H401 . 0.977 no
C40 . H403 . 0.944 no
C43 . C44 . 1.515(3) yes
C43 . C45 . 1.497(3) yes
C43 . C46 . 1.514(4) yes
C44 . H441 . 0.972 no
C44 . H443 . 0.989 no
C44 . H442 . 1.007 no
C45 . H451 . 0.970 no
C45 . H453 . 0.973 no
C45 . H452 . 0.963 no
C46 . H461 . 0.973 no
C46 . H463 . 0.976 no
C46 . H462 . 0.993 no
C47 . C48 . 1.534(3) yes
C47 . C49 . 1.538(3) yes
C47 . C50 . 1.519(3) yes
C48 . H481 . 0.966 no
C48 . H483 . 0.979 no
C48 . H482 . 1.029 no
C49 . H491 . 0.967 no
C49 . H492 . 0.954 no
C49 . H493 . 1.002 no
C50 . H502 . 0.952 no
C50 . H501 . 0.969 no
C50 . H503 . 1.022 no
O51 . C52 . 1.448(3) yes
C52 . H522 . 1.001 no
C52 . H521 . 0.976 no
C52 . H523 . 0.954 no
O53 . C54 . 1.444(2) yes
C54 . H542 . 0.932 no
C54 . H541 . 0.960 no
C54 . H543 . 0.973 no
O55 . C56 . 1.458(3) yes
C56 . H562 . 0.940 no
C56 . H561 . 0.951 no
C56 . H563 . 0.945 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 . C21 . 121.70(13) yes
S2 . C1 . C25 . 117.32(12) yes
C21 . C1 . C25 . 120.19(15) yes
C1 . S2 . C3 . 110.08(7) yes
C1 . S2 . O29 . 107.43(8) yes
C3 . S2 . O29 . 108.87(8) yes
C1 . S2 . O30 . 106.38(8) yes
C3 . S2 . O30 . 106.16(8) yes
O29 . S2 . O30 . 117.79(9) yes
S2 . C3 . C4 . 115.50(12) yes
S2 . C3 . C28 . 122.98(12) yes
C4 . C3 . C28 . 121.45(14) yes
C3 . C4 . C5 . 121.73(15) yes
C3 . C4 . H41 . 118.5 no
C5 . C4 . H41 . 119.8 no
C4 . C5 . C6 . 116.90(15) yes
C4 . C5 . C31 . 119.85(15) yes
C6 . C5 . C31 . 123.12(15) yes
C5 . C6 . C7 . 121.62(15) yes
C5 . C6 . H61 . 119.0 no
C7 . C6 . H61 . 119.3 no
C6 . C7 . S8 . 116.16(12) yes
C6 . C7 . C28 . 121.64(15) yes
S8 . C7 . C28 . 122.12(12) yes
C7 . S8 . C9 . 104.24(8) yes
C7 . S8 . O35 . 109.84(8) yes
C9 . S8 . O35 . 107.45(8) yes
C7 . S8 . O36 . 107.19(8) yes
C9 . S8 . O36 . 109.01(8) yes
O35 . S8 . O36 . 118.24(9) yes
S8 . C9 . C10 . 118.45(12) yes
S8 . C9 . C27 . 119.94(12) yes
C10 . C9 . C27 . 121.61(15) yes
C9 . C10 . C11 . 121.21(15) yes
C9 . C10 . H101 . 120.9 no
C11 . C10 . H101 . 117.9 no
C10 . C11 . C12 . 117.00(15) yes
C10 . C11 . C37 . 123.08(15) yes
C12 . C11 . C37 . 119.88(15) yes
C11 . C12 . C13 . 121.39(16) yes
C11 . C12 . H121 . 117.4 no
C13 . C12 . H121 . 121.0 no
C12 . C13 . S14 . 117.31(14) yes
C12 . C13 . C27 . 121.27(15) yes
S14 . C13 . C27 . 121.25(13) yes
C13 . S14 . C15 . 106.50(8) yes
C13 . S14 . O41 . 109.93(9) yes
C15 . S14 . O41 . 107.03(8) yes
C13 . S14 . O42 . 106.24(9) yes
C15 . S14 . O42 . 108.91(9) yes
O41 . S14 . O42 . 117.72(10) yes
S14 . C15 . C16 . 114.69(13) yes
S14 . C15 . C26 . 123.53(13) yes
C16 . C15 . C26 . 121.76(15) yes
C15 . C16 . C17 . 121.26(15) yes
C15 . C16 . H161 . 121.5 no
C17 . C16 . H161 . 117.2 no
C16 . C17 . C18 . 117.50(15) yes
C16 . C17 . C43 . 119.67(15) yes
C18 . C17 . C43 . 122.83(15) yes
C17 . C18 . C19 . 121.41(15) yes
C17 . C18 . H181 . 116.8 no
C19 . C18 . H181 . 121.5 no
C18 . C19 . O20 . 117.02(15) yes
C18 . C19 . C26 . 121.69(15) yes
O20 . C19 . C26 . 121.03(15) yes
C19 . O20 . C21 . 116.79(13) yes
C1 . C21 . O20 . 118.78(15) yes
C1 . C21 . C22 . 119.53(16) yes
O20 . C21 . C22 . 121.68(15) yes
C21 . C22 . C23 . 119.75(16) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 120.9 no
C22 . C23 . C24 . 122.04(16) yes
C22 . C23 . H231 . 117.9 no
C24 . C23 . H231 . 120.0 no
C23 . C24 . C25 . 117.07(15) yes
C23 . C24 . C47 . 120.42(15) yes
C25 . C24 . C47 . 122.49(15) yes
C24 . C25 . C1 . 121.17(15) yes
C24 . C25 . H251 . 122.9 no
C1 . C25 . H251 . 115.9 no
C19 . C26 . C15 . 116.36(15) yes
C19 . C26 . O51 . 119.57(15) yes
C15 . C26 . O51 . 123.61(15) yes
C13 . C27 . C9 . 117.16(15) yes
C13 . C27 . O53 . 121.62(15) yes
C9 . C27 . O53 . 120.86(15) yes
C3 . C28 . C7 . 116.62(14) yes
C3 . C28 . O55 . 121.37(14) yes
C7 . C28 . O55 . 121.80(15) yes
C5 . C31 . C32 . 107.09(17) yes
C5 . C31 . C33 . 110.55(16) yes
C32 . C31 . C33 . 108.8(2) yes
C5 . C31 . C34 . 111.98(15) yes
C32 . C31 . C34 . 109.7(2) yes
C33 . C31 . C34 . 108.63(19) yes
C31 . C32 . H321 . 105.2 no
C31 . C32 . H323 . 107.7 no
H321 . C32 . H323 . 107.4 no
C31 . C32 . H322 . 111.5 no
H321 . C32 . H322 . 114.8 no
H323 . C32 . H322 . 110.0 no
C31 . C33 . H331 . 109.5 no
C31 . C33 . H332 . 109.2 no
H331 . C33 . H332 . 104.6 no
C31 . C33 . H333 . 110.0 no
H331 . C33 . H333 . 115.6 no
H332 . C33 . H333 . 107.7 no
C31 . C34 . H342 . 108.8 no
C31 . C34 . H341 . 111.4 no
H342 . C34 . H341 . 106.6 no
C31 . C34 . H343 . 111.8 no
H342 . C34 . H343 . 109.0 no
H341 . C34 . H343 . 109.1 no
C11 . C37 . C38 . 107.99(16) yes
C11 . C37 . C39 . 112.23(15) yes
C38 . C37 . C39 . 107.7(2) yes
C11 . C37 . C40 . 110.00(17) yes
C38 . C37 . C40 . 108.5(2) yes
C39 . C37 . C40 . 110.2(2) yes
C37 . C38 . H382 . 109.2 no
C37 . C38 . H381 . 104.4 no
H382 . C38 . H381 . 110.0 no
C37 . C38 . H383 . 111.4 no
H382 . C38 . H383 . 110.8 no
H381 . C38 . H383 . 110.8 no
C37 . C39 . H392 . 105.3 no
C37 . C39 . H391 . 104.9 no
H392 . C39 . H391 . 109.3 no
C37 . C39 . H393 . 109.1 no
H392 . C39 . H393 . 113.9 no
H391 . C39 . H393 . 113.5 no
C37 . C40 . H402 . 105.1 no
C37 . C40 . H401 . 107.0 no
H402 . C40 . H401 . 106.5 no
C37 . C40 . H403 . 115.8 no
H402 . C40 . H403 . 109.8 no
H401 . C40 . H403 . 112.0 no
C17 . C43 . C44 . 110.72(17) yes
C17 . C43 . C45 . 111.74(16) yes
C44 . C43 . C45 . 109.3(2) yes
C17 . C43 . C46 . 108.20(19) yes
C44 . C43 . C46 . 108.3(3) yes
C45 . C43 . C46 . 108.6(3) yes
C43 . C44 . H441 . 108.8 no
C43 . C44 . H443 . 113.2 no
H441 . C44 . H443 . 106.3 no
C43 . C44 . H442 . 115.1 no
H441 . C44 . H442 . 105.4 no
H443 . C44 . H442 . 107.4 no
C43 . C45 . H451 . 107.8 no
C43 . C45 . H453 . 110.4 no
H451 . C45 . H453 . 104.3 no
C43 . C45 . H452 . 112.4 no
H451 . C45 . H452 . 108.3 no
H453 . C45 . H452 . 113.1 no
C43 . C46 . H461 . 110.8 no
C43 . C46 . H463 . 114.7 no
H461 . C46 . H463 . 104.1 no
C43 . C46 . H462 . 116.0 no
H461 . C46 . H462 . 107.2 no
H463 . C46 . H462 . 103.0 no
C24 . C47 . C48 . 108.94(17) yes
C24 . C47 . C49 . 109.88(16) yes
C48 . C47 . C49 . 109.40(19) yes
C24 . C47 . C50 . 111.86(15) yes
C48 . C47 . C50 . 108.85(19) yes
C49 . C47 . C50 . 107.87(18) yes
C47 . C48 . H481 . 106.1 no
C47 . C48 . H483 . 107.7 no
H481 . C48 . H483 . 108.9 no
C47 . C48 . H482 . 108.7 no
H481 . C48 . H482 . 110.3 no
H483 . C48 . H482 . 114.8 no
C47 . C49 . H491 . 107.5 no
C47 . C49 . H492 . 105.5 no
H491 . C49 . H492 . 110.8 no
C47 . C49 . H493 . 112.7 no
H491 . C49 . H493 . 113.2 no
H492 . C49 . H493 . 106.9 no
C47 . C50 . H502 . 108.6 no
C47 . C50 . H501 . 108.8 no
H502 . C50 . H501 . 109.4 no
C47 . C50 . H503 . 113.8 no
H502 . C50 . H503 . 106.3 no
H501 . C50 . H503 . 109.8 no
C26 . O51 . C52 . 117.60(17) yes
O51 . C52 . H522 . 110.0 no
O51 . C52 . H521 . 109.6 no
H522 . C52 . H521 . 110.8 no
O51 . C52 . H523 . 107.4 no
H522 . C52 . H523 . 111.5 no
H521 . C52 . H523 . 107.6 no
C27 . O53 . C54 . 115.09(15) yes
O53 . C54 . H542 . 111.4 no
O53 . C54 . H541 . 112.4 no
H542 . C54 . H541 . 103.8 no
O53 . C54 . H543 . 111.0 no
H542 . C54 . H543 . 114.4 no
H541 . C54 . H543 . 103.5 no
C28 . O55 . C56 . 115.63(17) yes
O55 . C56 . H562 . 102.6 no
O55 . C56 . H561 . 109.2 no
H562 . C56 . H561 . 110.9 no
O55 . C56 . H563 . 112.9 no
H562 . C56 . H563 . 108.4 no
H561 . C56 . H563 . 112.5 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
C22 . H221 . O42 2_675 126 0.97 2.45 3.114(3) yes
C54 . H541 . O36 . 125 0.96 2.53 3.180(3) yes
C54 . H543 . O41 . 128 0.97 2.53 3.228(3) yes
C56 . H561 . O29 . 134 0.95 2.29 3.031(3) yes
C56 . H563 . O35 . 129 0.94 2.37 3.053(3) 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
0 1 0 x .
0 -1 1 x .
1 0 0 x .
1 2 1 x .
-1 0 1 x .
-1 1 0 x .
0 1 2 x .
-1 1 1 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10c_KM178
_database_code_depnum_ccdc_archive 'CCDC 2336469'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-04-16 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                   10.46238(7)
_cell_length_b                   26.51526(17)
_cell_length_c                   9.96612(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.3066(7)
_cell_angle_gamma                90
_cell_volume                     2711.07(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'


_cell_formula_units_Z            4

_chemical_formula_sum            'C29 H42 O4 S'
_chemical_formula_moiety         'C29 H42 O4 S'
_chemical_compound_source        .
_chemical_formula_weight         486.72


_cell_measurement_reflns_used    26431
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      73.07
_cell_measurement_temperature    95

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.041
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_max          0.421

_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    1.301

_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_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      95
_diffrn_ambient_pressure         101
_diffrn_reflns_number            43548
_diffrn_reflns_av_unetI/netI     0.027
_reflns_number_total             5369
_diffrn_reflns_av_R_equivalents  0.021

_diffrn_reflns_theta_min         3.334
_diffrn_reflns_theta_max         73.198
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        68.806
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              32
_reflns_limit_l_min              0
_reflns_limit_l_max              12

_oxford_diffrn_Wilson_B_factor   1.69
_oxford_diffrn_Wilson_scale      0.04

_atom_sites_solution_primary     other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.35
_refine_diff_density_max         0.32

_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5369
_oxford_refine_ls_R_factor_ref   0.0333
_refine_ls_R_factor_all          0.0333
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_all         0.0869
_refine_ls_goodness_of_fit_ref   0.9837
_refine_ls_shift/su_max          0.0036279
_refine_ls_shift/su_mean         0.0001435

_oxford_reflns_number_all        5369
_oxford_refine_ls_R_factor_all   0.0333
_oxford_refine_ls_wR_factor_all  0.0869

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5083
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_gt          0.0854


_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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 1.14P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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 0.88663(11) 0.62568(4) 0.91430(11) 0.0187 1.0000 Uani . . . . . .
O2 O 0.94244(8) 0.66182(3) 0.84407(8) 0.0219 1.0000 Uani . . . . . .
C3 C 1.02653(11) 0.69664(4) 0.91595(11) 0.0191 1.0000 Uani . . . . . .
C4 C 1.02010(11) 0.74611(4) 0.86738(11) 0.0206 1.0000 Uani . . . . . .
C5 C 1.10771(11) 0.78032(4) 0.94077(12) 0.0214 1.0000 Uani . . . . . .
C6 C 1.19773(11) 0.76781(4) 1.06045(11) 0.0195 1.0000 Uani . . . . . .
C7 C 1.19941(11) 0.71826(4) 1.10638(11) 0.0193 1.0000 Uani . . . . . .
C8 C 1.11440(11) 0.68291(4) 1.03207(11) 0.0183 1.0000 Uani . . . . . .
S9 S 1.11781(3) 0.619672(9) 1.08367(3) 0.0179 1.0000 Uani . . . . . .
C10 C 0.94929(10) 0.60302(4) 1.03716(11) 0.0176 1.0000 Uani . . . . . .
C11 C 0.87938(11) 0.56719(4) 1.10241(11) 0.0183 1.0000 Uani . . . . . .
C12 C 0.75076(11) 0.55834(4) 1.03740(11) 0.0204 1.0000 Uani . . . . . .
C13 C 0.68843(11) 0.58056(4) 0.91525(12) 0.0206 1.0000 Uani . . . . . .
C14 C 0.75899(11) 0.61385(4) 0.85131(11) 0.0195 1.0000 Uani . . . . . .
C15 C 0.91906(12) 0.76215(5) 0.74523(12) 0.0247 1.0000 Uani . . . . . .
C16 C 0.79418(12) 0.78203(5) 0.78317(13) 0.0287 1.0000 Uani . . . . . .
C17 C 0.69497(13) 0.79979(5) 0.65849(15) 0.0347 1.0000 Uani . . . . . .
C18 C 0.58561(14) 0.83132(6) 0.69477(18) 0.0455 1.0000 Uani . . . . . .
C19 C 1.29137(12) 0.80831(4) 1.13277(12) 0.0219 1.0000 Uani . . . . . .
C20 C 1.36590(14) 0.79015(5) 1.27204(13) 0.0314 1.0000 Uani . . . . . .
C21 C 1.38915(13) 0.82127(5) 1.04122(13) 0.0304 1.0000 Uani . . . . . .
C22 C 1.21528(13) 0.85599(5) 1.15521(14) 0.0297 1.0000 Uani . . . . . .
O23 O 1.16637(8) 0.61940(3) 1.22910(8) 0.0234 1.0000 Uani . . . . . .
O24 O 1.18612(8) 0.59024(3) 0.99907(9) 0.0253 1.0000 Uani . . . . . .
C25 C 0.93205(11) 0.53859(4) 1.23711(11) 0.0205 1.0000 Uani . . . . . .
C26 C 1.05832(12) 0.51000(4) 1.23004(13) 0.0253 1.0000 Uani . . . . . .
C27 C 0.95002(12) 0.57583(5) 1.35789(12) 0.0259 1.0000 Uani . . . . . .
C28 C 0.83451(13) 0.49856(5) 1.26669(13) 0.0279 1.0000 Uani . . . . . .
C29 C 0.54715(11) 0.56975(5) 0.85443(12) 0.0246 1.0000 Uani . . . . . .
C30 C 0.52942(11) 0.53294(5) 0.73387(12) 0.0255 1.0000 Uani . . . . . .
C31 C 0.56553(12) 0.47884(5) 0.77529(12) 0.0266 1.0000 Uani . . . . . .
C32 C 0.55567(14) 0.44382(6) 0.65294(14) 0.0371 1.0000 Uani . . . . . .
O33 O 0.69913(8) 0.63845(3) 0.73391(8) 0.0240 1.0000 Uani . . . . . .
C34 C 0.74987(13) 0.62697(5) 0.61303(12) 0.0288 1.0000 Uani . . . . . .
H51 H 1.1064 0.8148 0.9056 0.0231 1.0000 Uiso R . . . . .
H71 H 1.2586 0.7082 1.1864 0.0208 1.0000 Uiso R . . . . .
H121 H 0.6992 0.5344 1.0813 0.0225 1.0000 Uiso R . . . . .
H152 H 0.9567 0.7890 0.6965 0.0285 1.0000 Uiso R . . . . .
H151 H 0.9026 0.7330 0.6866 0.0303 1.0000 Uiso R . . . . .
H161 H 0.8207 0.8107 0.8449 0.0335 1.0000 Uiso R . . . . .
H162 H 0.7594 0.7556 0.8364 0.0330 1.0000 Uiso R . . . . .
H171 H 0.7413 0.8190 0.5984 0.0382 1.0000 Uiso R . . . . .
H172 H 0.6633 0.7712 0.6037 0.0370 1.0000 Uiso R . . . . .
H181 H 0.5218 0.8399 0.6097 0.0661 1.0000 Uiso R . . . . .
H182 H 0.6229 0.8631 0.7413 0.0664 1.0000 Uiso R . . . . .
H183 H 0.5451 0.8118 0.7594 0.0670 1.0000 Uiso R . . . . .
H202 H 1.4208 0.8162 1.3203 0.0447 1.0000 Uiso R . . . . .
H203 H 1.3060 0.7809 1.3325 0.0447 1.0000 Uiso R . . . . .
H201 H 1.4228 0.7601 1.2652 0.0437 1.0000 Uiso R . . . . .
H211 H 1.4484 0.8484 1.0820 0.0439 1.0000 Uiso R . . . . .
H213 H 1.3429 0.8323 0.9558 0.0421 1.0000 Uiso R . . . . .
H212 H 1.4409 0.7919 1.0225 0.0428 1.0000 Uiso R . . . . .
H222 H 1.2763 0.8800 1.2068 0.0395 1.0000 Uiso R . . . . .
H221 H 1.1800 0.8713 1.0657 0.0423 1.0000 Uiso R . . . . .
H223 H 1.1447 0.8471 1.2029 0.0412 1.0000 Uiso R . . . . .
H261 H 1.0817 0.4898 1.3101 0.0354 1.0000 Uiso R . . . . .
H263 H 1.1331 0.5287 1.2124 0.0343 1.0000 Uiso R . . . . .
H262 H 1.0445 0.4857 1.1571 0.0326 1.0000 Uiso R . . . . .
H272 H 0.9814 0.5586 1.4435 0.0364 1.0000 Uiso R . . . . .
H271 H 1.0190 0.6018 1.3536 0.0365 1.0000 Uiso R . . . . .
H273 H 0.8663 0.5928 1.3608 0.0365 1.0000 Uiso R . . . . .
H283 H 0.8725 0.4802 1.3510 0.0372 1.0000 Uiso R . . . . .
H281 H 0.7518 0.5134 1.2845 0.0390 1.0000 Uiso R . . . . .
H282 H 0.8128 0.4732 1.1921 0.0402 1.0000 Uiso R . . . . .
H291 H 0.5081 0.6025 0.8261 0.0274 1.0000 Uiso R . . . . .
H292 H 0.5037 0.5560 0.9267 0.0253 1.0000 Uiso R . . . . .
H302 H 0.5838 0.5436 0.6677 0.0283 1.0000 Uiso R . . . . .
H301 H 0.4370 0.5350 0.6898 0.0281 1.0000 Uiso R . . . . .
H312 H 0.6545 0.4766 0.8303 0.0312 1.0000 Uiso R . . . . .
H311 H 0.5046 0.4663 0.8327 0.0311 1.0000 Uiso R . . . . .
H321 H 0.5810 0.4086 0.6844 0.0529 1.0000 Uiso R . . . . .
H323 H 0.6143 0.4570 0.5930 0.0520 1.0000 Uiso R . . . . .
H322 H 0.4655 0.4437 0.6045 0.0522 1.0000 Uiso R . . . . .
H342 H 0.6914 0.6405 0.5356 0.0427 1.0000 Uiso R . . . . .
H341 H 0.8340 0.6413 0.6171 0.0402 1.0000 Uiso R . . . . .
H343 H 0.7602 0.5902 0.6055 0.0403 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          5.29(7)
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 . 1.3819(13) yes
C1 . C10 . 1.4055(15) yes
C1 . C14 . 1.3953(16) yes
O2 . C3 . 1.3756(13) yes
C3 . C4 . 1.3953(16) yes
C3 . C8 . 1.3783(15) yes
C4 . C5 . 1.3910(16) yes
C4 . C15 . 1.5086(15) yes
C5 . C6 . 1.4069(16) yes
C5 . H51 . 0.978 no
C6 . C7 . 1.3904(15) yes
C6 . C19 . 1.5346(15) yes
C7 . C8 . 1.3998(15) yes
C7 . H71 . 0.948 no
C8 . S9 . 1.7522(11) yes
S9 . C10 . 1.7883(11) yes
S9 . O23 . 1.4388(8) yes
S9 . O24 . 1.4377(9) yes
C10 . C11 . 1.4307(15) yes
C11 . C12 . 1.3942(16) yes
C11 . C25 . 1.5462(15) yes
C12 . C13 . 1.3938(16) yes
C12 . H121 . 0.988 no
C13 . C14 . 1.3838(16) yes
C13 . C29 . 1.5110(15) yes
C14 . O33 . 1.3782(13) yes
C15 . C16 . 1.5237(18) yes
C15 . H152 . 0.985 no
C15 . H151 . 0.965 no
C16 . C17 . 1.5288(17) yes
C16 . H161 . 0.983 no
C16 . H162 . 0.990 no
C17 . C18 . 1.517(2) yes
C17 . H171 . 0.984 no
C17 . H172 . 0.956 no
C18 . H181 . 0.997 no
C18 . H182 . 1.004 no
C18 . H183 . 0.985 no
C19 . C20 . 1.5303(16) yes
C19 . C21 . 1.5373(17) yes
C19 . C22 . 1.5337(17) yes
C20 . H202 . 0.964 no
C20 . H203 . 0.982 no
C20 . H201 . 1.004 no
C21 . H211 . 0.984 no
C21 . H213 . 0.939 no
C21 . H212 . 0.988 no
C22 . H222 . 0.975 no
C22 . H221 . 0.985 no
C22 . H223 . 0.982 no
C25 . C26 . 1.5367(16) yes
C25 . C27 . 1.5396(16) yes
C25 . C28 . 1.5404(16) yes
C26 . H261 . 0.953 no
C26 . H263 . 0.971 no
C26 . H262 . 0.961 no
C27 . H272 . 0.966 no
C27 . H271 . 1.005 no
C27 . H273 . 0.990 no
C28 . H283 . 0.985 no
C28 . H281 . 0.997 no
C28 . H282 . 0.996 no
C29 . C30 . 1.5306(17) yes
C29 . H291 . 0.977 no
C29 . H292 . 0.994 no
C30 . C31 . 1.5199(17) yes
C30 . H302 . 0.993 no
C30 . H301 . 0.982 no
C31 . C32 . 1.5200(18) yes
C31 . H312 . 0.985 no
C31 . H311 . 0.993 no
C32 . H321 . 1.005 no
C32 . H323 . 0.999 no
C32 . H322 . 0.972 no
O33 . C34 . 1.4410(15) yes
C34 . H342 . 0.955 no
C34 . H341 . 0.952 no
C34 . H343 . 0.985 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 . C10 . 124.50(10) yes
O2 . C1 . C14 . 112.97(9) yes
C10 . C1 . C14 . 122.53(10) yes
C1 . O2 . C3 . 119.49(8) yes
O2 . C3 . C4 . 117.90(10) yes
O2 . C3 . C8 . 120.88(10) yes
C4 . C3 . C8 . 121.23(10) yes
C3 . C4 . C5 . 116.66(10) yes
C3 . C4 . C15 . 121.57(10) yes
C5 . C4 . C15 . 121.72(10) yes
C4 . C5 . C6 . 123.69(10) yes
C4 . C5 . H51 . 117.3 no
C6 . C5 . H51 . 119.0 no
C5 . C6 . C7 . 117.71(10) yes
C5 . C6 . C19 . 119.53(10) yes
C7 . C6 . C19 . 122.74(10) yes
C6 . C7 . C8 . 119.53(10) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 120.0 no
C7 . C8 . C3 . 121.15(10) yes
C7 . C8 . S9 . 120.74(8) yes
C3 . C8 . S9 . 118.10(8) yes
C8 . S9 . C10 . 101.41(5) yes
C8 . S9 . O23 . 106.46(5) yes
C10 . S9 . O23 . 113.29(5) yes
C8 . S9 . O24 . 109.34(5) yes
C10 . S9 . O24 . 106.99(5) yes
O23 . S9 . O24 . 118.04(5) yes
S9 . C10 . C1 . 112.83(8) yes
S9 . C10 . C11 . 127.74(8) yes
C1 . C10 . C11 . 119.15(10) yes
C10 . C11 . C12 . 115.68(10) yes
C10 . C11 . C25 . 126.40(10) yes
C12 . C11 . C25 . 117.91(10) yes
C11 . C12 . C13 . 125.34(10) yes
C11 . C12 . H121 . 117.6 no
C13 . C12 . H121 . 117.1 no
C12 . C13 . C14 . 118.12(10) yes
C12 . C13 . C29 . 121.57(10) yes
C14 . C13 . C29 . 120.30(10) yes
C1 . C14 . C13 . 119.09(10) yes
C1 . C14 . O33 . 120.73(10) yes
C13 . C14 . O33 . 119.89(10) yes
C4 . C15 . C16 . 113.37(10) yes
C4 . C15 . H152 . 108.5 no
C16 . C15 . H152 . 108.5 no
C4 . C15 . H151 . 106.1 no
C16 . C15 . H151 . 111.6 no
H152 . C15 . H151 . 108.8 no
C15 . C16 . C17 . 112.54(11) yes
C15 . C16 . H161 . 105.8 no
C17 . C16 . H161 . 109.5 no
C15 . C16 . H162 . 108.2 no
C17 . C16 . H162 . 113.0 no
H161 . C16 . H162 . 107.4 no
C16 . C17 . C18 . 113.55(12) yes
C16 . C17 . H171 . 108.5 no
C18 . C17 . H171 . 110.1 no
C16 . C17 . H172 . 108.9 no
C18 . C17 . H172 . 112.4 no
H171 . C17 . H172 . 102.8 no
C17 . C18 . H181 . 109.5 no
C17 . C18 . H182 . 109.3 no
H181 . C18 . H182 . 109.7 no
C17 . C18 . H183 . 108.0 no
H181 . C18 . H183 . 111.9 no
H182 . C18 . H183 . 108.5 no
C6 . C19 . C20 . 111.76(9) yes
C6 . C19 . C21 . 108.39(9) yes
C20 . C19 . C21 . 109.18(10) yes
C6 . C19 . C22 . 110.08(10) yes
C20 . C19 . C22 . 108.29(10) yes
C21 . C19 . C22 . 109.09(10) yes
C19 . C20 . H202 . 112.0 no
C19 . C20 . H203 . 111.2 no
H202 . C20 . H203 . 105.2 no
C19 . C20 . H201 . 113.0 no
H202 . C20 . H201 . 107.4 no
H203 . C20 . H201 . 107.6 no
C19 . C21 . H211 . 110.9 no
C19 . C21 . H213 . 108.8 no
H211 . C21 . H213 . 108.6 no
C19 . C21 . H212 . 112.9 no
H211 . C21 . H212 . 109.3 no
H213 . C21 . H212 . 106.1 no
C19 . C22 . H222 . 108.1 no
C19 . C22 . H221 . 108.8 no
H222 . C22 . H221 . 107.4 no
C19 . C22 . H223 . 109.4 no
H222 . C22 . H223 . 112.3 no
H221 . C22 . H223 . 110.8 no
C11 . C25 . C26 . 111.43(9) yes
C11 . C25 . C27 . 109.41(9) yes
C26 . C25 . C27 . 112.21(10) yes
C11 . C25 . C28 . 111.56(9) yes
C26 . C25 . C28 . 106.05(9) yes
C27 . C25 . C28 . 106.04(10) yes
C25 . C26 . H261 . 108.8 no
C25 . C26 . H263 . 119.2 no
H261 . C26 . H263 . 110.8 no
C25 . C26 . H262 . 111.2 no
H261 . C26 . H262 . 103.4 no
H263 . C26 . H262 . 102.3 no
C25 . C27 . H272 . 110.9 no
C25 . C27 . H271 . 112.7 no
H272 . C27 . H271 . 103.8 no
C25 . C27 . H273 . 110.0 no
H272 . C27 . H273 . 109.7 no
H271 . C27 . H273 . 109.7 no
C25 . C28 . H283 . 109.4 no
C25 . C28 . H281 . 113.2 no
H283 . C28 . H281 . 105.2 no
C25 . C28 . H282 . 112.7 no
H283 . C28 . H282 . 107.3 no
H281 . C28 . H282 . 108.6 no
C13 . C29 . C30 . 113.22(10) yes
C13 . C29 . H291 . 105.5 no
C30 . C29 . H291 . 111.1 no
C13 . C29 . H292 . 109.2 no
C30 . C29 . H292 . 109.5 no
H291 . C29 . H292 . 108.1 no
C29 . C30 . C31 . 113.78(10) yes
C29 . C30 . H302 . 110.0 no
C31 . C30 . H302 . 107.8 no
C29 . C30 . H301 . 105.9 no
C31 . C30 . H301 . 110.1 no
H302 . C30 . H301 . 109.3 no
C30 . C31 . C32 . 112.62(11) yes
C30 . C31 . H312 . 111.5 no
C32 . C31 . H312 . 108.5 no
C30 . C31 . H311 . 108.5 no
C32 . C31 . H311 . 107.9 no
H312 . C31 . H311 . 107.6 no
C31 . C32 . H321 . 110.2 no
C31 . C32 . H323 . 108.3 no
H321 . C32 . H323 . 110.9 no
C31 . C32 . H322 . 107.9 no
H321 . C32 . H322 . 108.8 no
H323 . C32 . H322 . 110.7 no
C14 . O33 . C34 . 115.42(9) yes
O33 . C34 . H342 . 108.3 no
O33 . C34 . H341 . 111.6 no
H342 . C34 . H341 . 109.0 no
O33 . C34 . H343 . 109.7 no
H342 . C34 . H343 . 111.8 no
H341 . C34 . H343 . 106.5 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
C26 . H263 . O23 . 127 0.97 2.43 3.1139(17) yes
C27 . H271 . O23 . 139 1.01 2.21 3.0405(17) yes
C28 . H282 . O24 2_767 167 1.00 2.54 3.5186(17) 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_12_KM129_16
_database_code_depnum_ccdc_archive 'CCDC 2336466'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-04-16 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                   11.99070(12)
_cell_length_b                   11.76474(11)
_cell_length_c                   21.9240(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.9341(11)
_cell_angle_gamma                90
_cell_volume                     3014.30(6)

_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'


_cell_formula_units_Z            4

_chemical_formula_sum            'C38 H36 O3 S'
_chemical_formula_moiety         'C38 H36 O3 S'
_chemical_compound_source        .
_chemical_formula_weight         572.77


_cell_measurement_reflns_used    11049
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      67.62
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.135
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_max          0.502

_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    1.237

_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.85
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

_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            16840
_diffrn_reflns_av_unetI/netI     0.033
_reflns_number_total             5403
_diffrn_reflns_av_R_equivalents  0.022

_diffrn_reflns_theta_min         3.782
_diffrn_reflns_theta_max         67.587
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        66.235
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   1.60
_oxford_diffrn_Wilson_scale      0.06

_atom_sites_solution_primary     other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.38
_refine_diff_density_max         0.34

_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5403
_oxford_refine_ls_R_factor_ref   0.0348
_refine_ls_R_factor_all          0.0348
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_all         0.0923
_refine_ls_goodness_of_fit_ref   0.9799
_refine_ls_shift/su_max          0.0010493
_refine_ls_shift/su_mean         0.0000608

_oxford_reflns_number_all        5403
_oxford_refine_ls_R_factor_all   0.0348
_oxford_refine_ls_wR_factor_all  0.0923

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5036
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_gt          0.0898


_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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 1.21P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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 0.08310(10) 0.77815(10) 0.53897(6) 0.0168 1.0000 Uani . . . . . .
O2 O 0.15749(7) 0.71308(7) 0.51411(4) 0.0176 1.0000 Uani . . . . . .
C3 C 0.24279(10) 0.64981(10) 0.55269(6) 0.0159 1.0000 Uani . . . . . .
C4 C 0.27358(10) 0.55220(10) 0.52323(6) 0.0161 1.0000 Uani . . . . . .
C5 C 0.35109(10) 0.47770(10) 0.56031(6) 0.0168 1.0000 Uani . . . . . .
C6 C 0.39974(10) 0.50643(11) 0.62231(6) 0.0182 1.0000 Uani . . . . . .
C7 C 0.37997(10) 0.60735(11) 0.65090(6) 0.0168 1.0000 Uani . . . . . .
C8 C 0.29585(10) 0.68029(10) 0.61444(6) 0.0163 1.0000 Uani . . . . . .
S9 S 0.26195(2) 0.82101(3) 0.633871(14) 0.0186 1.0000 Uani . . . . . .
C10 C 0.11702(11) 0.82633(10) 0.59752(6) 0.0174 1.0000 Uani . . . . . .
C11 C 0.04257(11) 0.88890(11) 0.62527(6) 0.0187 1.0000 Uani . . . . . .
C12 C -0.06859(11) 0.90822(11) 0.59210(6) 0.0188 1.0000 Uani . . . . . .
C13 C -0.09987(11) 0.86373(11) 0.53136(6) 0.0188 1.0000 Uani . . . . . .
C14 C -0.02771(11) 0.79845(11) 0.50325(6) 0.0181 1.0000 Uani . . . . . .
C15 C 0.22781(10) 0.53250(11) 0.45509(6) 0.0181 1.0000 Uani . . . . . .
C16 C 0.16570(11) 0.43511(12) 0.43324(7) 0.0236 1.0000 Uani . . . . . .
C17 C 0.13073(13) 0.41486(13) 0.36946(7) 0.0316 1.0000 Uani . . . . . .
C18 C 0.15840(14) 0.49045(15) 0.32690(7) 0.0349 1.0000 Uani . . . . . .
C19 C 0.21992(14) 0.58805(14) 0.34809(7) 0.0330 1.0000 Uani . . . . . .
C20 C 0.25410(12) 0.60965(12) 0.41174(6) 0.0239 1.0000 Uani . . . . . .
C21 C 0.39086(10) 0.36888(11) 0.53700(6) 0.0177 1.0000 Uani . . . . . .
C22 C 0.43449(10) 0.36432(11) 0.48298(6) 0.0194 1.0000 Uani . . . . . .
C23 C 0.48169(11) 0.26449(12) 0.46656(6) 0.0226 1.0000 Uani . . . . . .
C24 C 0.48481(12) 0.16749(11) 0.50281(7) 0.0252 1.0000 Uani . . . . . .
C25 C 0.43838(12) 0.16963(11) 0.55537(7) 0.0258 1.0000 Uani . . . . . .
C26 C 0.39293(11) 0.27023(11) 0.57258(6) 0.0223 1.0000 Uani . . . . . .
C27 C 0.45223(11) 0.63273(11) 0.71725(6) 0.0205 1.0000 Uani . . . . . .
C28 C 0.37522(14) 0.63078(15) 0.76480(7) 0.0342 1.0000 Uani . . . . . .
C29 C 0.51768(11) 0.74542(12) 0.71799(6) 0.0243 1.0000 Uani . . . . . .
C30 C 0.54495(13) 0.54275(13) 0.73885(7) 0.0313 1.0000 Uani . . . . . .
O31 O 0.27106(8) 0.84051(9) 0.69934(5) 0.0296 1.0000 Uani . . . . . .
O32 O 0.32337(8) 0.89684(8) 0.60158(5) 0.0263 1.0000 Uani . . . . . .
C33 C -0.15618(11) 0.97214(11) 0.62058(6) 0.0207 1.0000 Uani . . . . . .
C34 C -0.24584(12) 0.88639(13) 0.63143(7) 0.0282 1.0000 Uani . . . . . .
C35 C -0.21406(15) 1.06562(14) 0.57599(8) 0.0364 1.0000 Uani . . . . . .
C36 C -0.10043(12) 1.02756(13) 0.68320(7) 0.0291 1.0000 Uani . . . . . .
C37 C -0.07129(10) 0.75441(11) 0.43870(6) 0.0196 1.0000 Uani . . . . . .
C38 C -0.13119(11) 0.82788(13) 0.39284(6) 0.0250 1.0000 Uani . . . . . .
C39 C -0.17802(12) 0.78821(15) 0.33276(7) 0.0329 1.0000 Uani . . . . . .
C40 C -0.16750(13) 0.67490(16) 0.31827(7) 0.0356 1.0000 Uani . . . . . .
C41 C -0.10829(12) 0.60106(15) 0.36348(7) 0.0331 1.0000 Uani . . . . . .
C42 C -0.05932(11) 0.64064(12) 0.42310(7) 0.0247 1.0000 Uani . . . . . .
H61 H 0.4532 0.4547 0.6454 0.0192 1.0000 Uiso R . . . . .
H111 H 0.0719 0.9175 0.6668 0.0226 1.0000 Uiso R . . . . .
H131 H -0.1757 0.8771 0.5060 0.0231 1.0000 Uiso R . . . . .
H161 H 0.1491 0.3798 0.4621 0.0290 1.0000 Uiso R . . . . .
H171 H 0.0861 0.3482 0.3562 0.0372 1.0000 Uiso R . . . . .
H181 H 0.1351 0.4761 0.2818 0.0398 1.0000 Uiso R . . . . .
H191 H 0.2390 0.6429 0.3181 0.0407 1.0000 Uiso R . . . . .
H201 H 0.2995 0.6781 0.4277 0.0294 1.0000 Uiso R . . . . .
H221 H 0.4342 0.4314 0.4587 0.0225 1.0000 Uiso R . . . . .
H231 H 0.5122 0.2625 0.4289 0.0272 1.0000 Uiso R . . . . .
H241 H 0.5173 0.0976 0.4892 0.0305 1.0000 Uiso R . . . . .
H251 H 0.4393 0.1017 0.5799 0.0330 1.0000 Uiso R . . . . .
H261 H 0.3598 0.2754 0.6090 0.0272 1.0000 Uiso R . . . . .
H281 H 0.4204 0.6486 0.8048 0.0514 1.0000 Uiso R . . . . .
H282 H 0.3116 0.6863 0.7528 0.0489 1.0000 Uiso R . . . . .
H283 H 0.3434 0.5538 0.7665 0.0506 1.0000 Uiso R . . . . .
H291 H 0.5582 0.7599 0.7599 0.0355 1.0000 Uiso R . . . . .
H292 H 0.4676 0.8096 0.7037 0.0345 1.0000 Uiso R . . . . .
H293 H 0.5742 0.7387 0.6914 0.0361 1.0000 Uiso R . . . . .
H303 H 0.5882 0.5655 0.7802 0.0458 1.0000 Uiso R . . . . .
H302 H 0.5111 0.4675 0.7430 0.0474 1.0000 Uiso R . . . . .
H301 H 0.5983 0.5360 0.7103 0.0478 1.0000 Uiso R . . . . .
H341 H -0.3047 0.9285 0.6478 0.0433 1.0000 Uiso R . . . . .
H342 H -0.2144 0.8277 0.6620 0.0423 1.0000 Uiso R . . . . .
H343 H -0.2810 0.8513 0.5930 0.0437 1.0000 Uiso R . . . . .
H351 H -0.2709 1.1033 0.5947 0.0529 1.0000 Uiso R . . . . .
H352 H -0.1586 1.1221 0.5688 0.0545 1.0000 Uiso R . . . . .
H353 H -0.2526 1.0335 0.5369 0.0537 1.0000 Uiso R . . . . .
H363 H -0.1584 1.0711 0.6977 0.0431 1.0000 Uiso R . . . . .
H362 H -0.0392 1.0799 0.6779 0.0418 1.0000 Uiso R . . . . .
H361 H -0.0670 0.9661 0.7152 0.0429 1.0000 Uiso R . . . . .
H381 H -0.1410 0.9070 0.4032 0.0287 1.0000 Uiso R . . . . .
H391 H -0.2161 0.8434 0.3025 0.0390 1.0000 Uiso R . . . . .
H401 H -0.1997 0.6464 0.2779 0.0406 1.0000 Uiso R . . . . .
H411 H -0.1010 0.5224 0.3539 0.0390 1.0000 Uiso R . . . . .
H421 H -0.0170 0.5891 0.4558 0.0281 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       71(8)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          4.30(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 . O2 . 1.3771(14) yes
C1 . C10 . 1.3787(18) yes
C1 . C14 . 1.4035(18) yes
O2 . C3 . 1.3887(15) yes
C3 . C4 . 1.4068(17) yes
C3 . C8 . 1.4072(17) yes
C4 . C5 . 1.3981(18) yes
C4 . C15 . 1.4899(17) yes
C5 . C6 . 1.3954(18) yes
C5 . C21 . 1.4955(17) yes
C6 . C7 . 1.3875(18) yes
C6 . H61 . 0.945 no
C7 . C8 . 1.4254(18) yes
C7 . C27 . 1.5465(17) yes
C8 . S9 . 1.7791(12) yes
S9 . C10 . 1.7433(13) yes
S9 . O31 . 1.4335(10) yes
S9 . O32 . 1.4398(10) yes
C10 . C11 . 1.3971(17) yes
C11 . C12 . 1.3868(18) yes
C11 . H111 . 0.961 no
C12 . C13 . 1.4016(18) yes
C12 . C33 . 1.5337(17) yes
C13 . C14 . 1.3988(18) yes
C13 . H131 . 0.966 no
C14 . C37 . 1.4878(18) yes
C15 . C16 . 1.3918(19) yes
C15 . C20 . 1.4002(19) yes
C16 . C17 . 1.388(2) yes
C16 . H161 . 0.959 no
C17 . C18 . 1.382(2) yes
C17 . H171 . 0.958 no
C18 . C19 . 1.387(2) yes
C18 . H181 . 0.981 no
C19 . C20 . 1.387(2) yes
C19 . H191 . 0.984 no
C20 . H201 . 0.991 no
C21 . C22 . 1.3988(18) yes
C21 . C26 . 1.3956(18) yes
C22 . C23 . 1.3858(19) yes
C22 . H221 . 0.952 no
C23 . C24 . 1.386(2) yes
C23 . H231 . 0.975 no
C24 . C25 . 1.388(2) yes
C24 . H241 . 0.984 no
C25 . C26 . 1.3900(19) yes
C25 . H251 . 0.962 no
C26 . H261 . 0.969 no
C27 . C28 . 1.5398(19) yes
C27 . C29 . 1.5389(18) yes
C27 . C30 . 1.5315(19) yes
C28 . H281 . 0.946 no
C28 . H282 . 0.994 no
C28 . H283 . 0.986 no
C29 . H291 . 0.954 no
C29 . H292 . 0.973 no
C29 . H293 . 0.991 no
C30 . H303 . 0.976 no
C30 . H302 . 0.986 no
C30 . H301 . 0.993 no
C33 . C34 . 1.5312(18) yes
C33 . C35 . 1.531(2) yes
C33 . C36 . 1.5315(19) yes
C34 . H341 . 0.993 no
C34 . H342 . 0.978 no
C34 . H343 . 0.949 no
C35 . H351 . 0.977 no
C35 . H352 . 0.977 no
C35 . H353 . 0.956 no
C36 . H363 . 0.973 no
C36 . H362 . 0.985 no
C36 . H361 . 1.025 no
C37 . C38 . 1.3967(19) yes
C37 . C42 . 1.397(2) yes
C38 . C39 . 1.392(2) yes
C38 . H381 . 0.972 no
C39 . C40 . 1.383(3) yes
C39 . H391 . 0.967 no
C40 . C41 . 1.388(2) yes
C40 . H401 . 0.944 no
C41 . C42 . 1.388(2) yes
C41 . H411 . 0.958 no
C42 . H421 . 0.989 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 . C10 . 120.99(11) yes
O2 . C1 . C14 . 119.34(11) yes
C10 . C1 . C14 . 119.65(11) yes
C1 . O2 . C3 . 120.72(9) yes
O2 . C3 . C4 . 113.02(10) yes
O2 . C3 . C8 . 124.21(11) yes
C4 . C3 . C8 . 122.75(11) yes
C3 . C4 . C5 . 116.96(11) yes
C3 . C4 . C15 . 120.78(11) yes
C5 . C4 . C15 . 122.23(11) yes
C4 . C5 . C6 . 119.54(11) yes
C4 . C5 . C21 . 124.00(11) yes
C6 . C5 . C21 . 116.40(11) yes
C5 . C6 . C7 . 124.82(12) yes
C5 . C6 . H61 . 116.9 no
C7 . C6 . H61 . 118.2 no
C6 . C7 . C8 . 115.64(11) yes
C6 . C7 . C27 . 118.28(11) yes
C8 . C7 . C27 . 126.04(11) yes
C7 . C8 . C3 . 119.80(11) yes
C7 . C8 . S9 . 126.64(10) yes
C3 . C8 . S9 . 112.90(9) yes
C8 . S9 . C10 . 100.47(6) yes
C8 . S9 . O31 . 114.74(6) yes
C10 . S9 . O31 . 107.27(6) yes
C8 . S9 . O32 . 106.82(6) yes
C10 . S9 . O32 . 108.67(6) yes
O31 . S9 . O32 . 117.42(6) yes
S9 . C10 . C1 . 117.85(9) yes
S9 . C10 . C11 . 119.25(10) yes
C1 . C10 . C11 . 122.54(12) yes
C10 . C11 . C12 . 119.40(12) yes
C10 . C11 . H111 . 117.6 no
C12 . C11 . H111 . 123.0 no
C11 . C12 . C13 . 117.28(11) yes
C11 . C12 . C33 . 122.16(11) yes
C13 . C12 . C33 . 120.53(11) yes
C12 . C13 . C14 . 124.28(12) yes
C12 . C13 . H131 . 120.1 no
C14 . C13 . H131 . 115.6 no
C1 . C14 . C13 . 116.70(11) yes
C1 . C14 . C37 . 123.96(11) yes
C13 . C14 . C37 . 119.34(11) yes
C4 . C15 . C16 . 121.46(12) yes
C4 . C15 . C20 . 119.43(12) yes
C16 . C15 . C20 . 118.97(12) yes
C15 . C16 . C17 . 120.40(13) yes
C15 . C16 . H161 . 120.3 no
C17 . C16 . H161 . 119.2 no
C16 . C17 . C18 . 120.38(14) yes
C16 . C17 . H171 . 118.0 no
C18 . C17 . H171 . 121.6 no
C17 . C18 . C19 . 119.77(13) yes
C17 . C18 . H181 . 120.9 no
C19 . C18 . H181 . 119.3 no
C18 . C19 . C20 . 120.24(14) yes
C18 . C19 . H191 . 120.3 no
C20 . C19 . H191 . 119.5 no
C15 . C20 . C19 . 120.23(13) yes
C15 . C20 . H201 . 118.5 no
C19 . C20 . H201 . 121.3 no
C5 . C21 . C22 . 122.04(11) yes
C5 . C21 . C26 . 119.21(11) yes
C22 . C21 . C26 . 118.56(12) yes
C21 . C22 . C23 . 120.29(12) yes
C21 . C22 . H221 . 119.1 no
C23 . C22 . H221 . 120.5 no
C22 . C23 . C24 . 120.59(12) yes
C22 . C23 . H231 . 119.5 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . C25 . 119.79(12) yes
C23 . C24 . H241 . 118.4 no
C25 . C24 . H241 . 121.8 no
C24 . C25 . C26 . 119.69(13) yes
C24 . C25 . H251 . 119.5 no
C26 . C25 . H251 . 120.8 no
C21 . C26 . C25 . 121.02(12) yes
C21 . C26 . H261 . 116.6 no
C25 . C26 . H261 . 122.3 no
C7 . C27 . C28 . 109.84(11) yes
C7 . C27 . C29 . 110.69(10) yes
C28 . C27 . C29 . 112.79(12) yes
C7 . C27 . C30 . 111.87(11) yes
C28 . C27 . C30 . 106.51(12) yes
C29 . C27 . C30 . 105.01(11) yes
C27 . C28 . H281 . 108.6 no
C27 . C28 . H282 . 110.7 no
H281 . C28 . H282 . 110.2 no
C27 . C28 . H283 . 109.6 no
H281 . C28 . H283 . 108.3 no
H282 . C28 . H283 . 109.4 no
C27 . C29 . H291 . 108.2 no
C27 . C29 . H292 . 112.9 no
H291 . C29 . H292 . 108.4 no
C27 . C29 . H293 . 109.8 no
H291 . C29 . H293 . 108.3 no
H292 . C29 . H293 . 109.0 no
C27 . C30 . H303 . 107.2 no
C27 . C30 . H302 . 111.3 no
H303 . C30 . H302 . 107.7 no
C27 . C30 . H301 . 112.7 no
H303 . C30 . H301 . 108.9 no
H302 . C30 . H301 . 108.8 no
C12 . C33 . C34 . 107.98(11) yes
C12 . C33 . C35 . 110.25(11) yes
C34 . C33 . C35 . 109.81(12) yes
C12 . C33 . C36 . 111.86(10) yes
C34 . C33 . C36 . 108.79(11) yes
C35 . C33 . C36 . 108.13(12) yes
C33 . C34 . H341 . 107.9 no
C33 . C34 . H342 . 113.3 no
H341 . C34 . H342 . 107.4 no
C33 . C34 . H343 . 109.6 no
H341 . C34 . H343 . 109.2 no
H342 . C34 . H343 . 109.2 no
C33 . C35 . H351 . 108.5 no
C33 . C35 . H352 . 111.3 no
H351 . C35 . H352 . 108.8 no
C33 . C35 . H353 . 110.4 no
H351 . C35 . H353 . 108.2 no
H352 . C35 . H353 . 109.5 no
C33 . C36 . H363 . 108.5 no
C33 . C36 . H362 . 110.4 no
H363 . C36 . H362 . 108.4 no
C33 . C36 . H361 . 109.8 no
H363 . C36 . H361 . 110.2 no
H362 . C36 . H361 . 109.5 no
C14 . C37 . C38 . 118.93(12) yes
C14 . C37 . C42 . 122.22(12) yes
C38 . C37 . C42 . 118.77(12) yes
C37 . C38 . C39 . 120.48(14) yes
C37 . C38 . H381 . 119.6 no
C39 . C38 . H381 . 119.9 no
C38 . C39 . C40 . 120.17(14) yes
C38 . C39 . H391 . 116.9 no
C40 . C39 . H391 . 122.9 no
C39 . C40 . C41 . 119.85(14) yes
C39 . C40 . H401 . 121.2 no
C41 . C40 . H401 . 118.9 no
C40 . C41 . C42 . 120.23(15) yes
C40 . C41 . H411 . 120.4 no
C42 . C41 . H411 . 119.4 no
C37 . C42 . C41 . 120.47(14) yes
C37 . C42 . H421 . 118.3 no
C41 . C42 . H421 . 121.2 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
C28 . H282 . O31 . 140 0.99 2.16 2.984(2) yes
C29 . H292 . O31 . 132 0.97 2.37 3.102(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_14_KM_265_1
_database_code_depnum_ccdc_archive 'CCDC 2336470'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-04-16 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                   15.7249(4)
_cell_length_b                   14.5795(4)
_cell_length_c                   18.6923(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.5925(12)
_cell_angle_gamma                90
_cell_volume                     4283.8(2)

_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'


_cell_formula_units_Z            4

_chemical_formula_sum            'C43 H54 O10 S3'
_chemical_formula_moiety         'C43 H54 O10 S3'
_chemical_compound_source        .
_chemical_formula_weight         827.09


_cell_measurement_reflns_used    9292
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      70.09
_cell_measurement_temperature    260

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.174
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_max          0.318

_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760.001
_exptl_absorpt_coefficient_mu    2.040

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.70
_diffrn_measurement_device_type  'Bruker Kappa Apex4'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex4 (Bruker AXS, 2021)'
_computing_cell_refinement       'Apex4 (Bruker AXS, 2021)'
_computing_data_reduction        'Apex4 (Bruker AXS, 2021)'
_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      260
_diffrn_ambient_pressure         101
_diffrn_reflns_number            82765
_diffrn_reflns_av_unetI/netI     0.047
_reflns_number_total             8142
_diffrn_reflns_av_R_equivalents  0.034

_diffrn_reflns_theta_min         3.846
_diffrn_reflns_theta_max         70.259
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        70.259
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   3.34
_oxford_diffrn_Wilson_scale      62.93

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.35
_refine_diff_density_max         0.44

_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     142
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8132
_oxford_refine_ls_R_factor_ref   0.0495
_refine_ls_R_factor_all          0.0495
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_all         0.1406
_refine_ls_goodness_of_fit_ref   0.9659
_refine_ls_shift/su_max          0.0011648
_refine_ls_shift/su_mean         0.0000793

_oxford_reflns_number_all        8142
_oxford_refine_ls_R_factor_all   0.0496
_oxford_refine_ls_wR_factor_all  0.1408

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7550
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_gt          0.1357


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 2.76P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;


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 0.84839(12) 0.50592(15) 0.55937(11) 0.0436 1.0000 Uani . . . . . .
C2 C 0.79721(13) 0.53086(16) 0.49260(11) 0.0462 1.0000 Uani . . . . . .
C3 C 0.84063(15) 0.54301(19) 0.42976(12) 0.0569 1.0000 Uani . . . . . .
C4 C 0.79868(15) 0.55628(18) 0.36454(12) 0.0557 1.0000 Uani . . . . . .
C5 C 0.71016(14) 0.55722(14) 0.35855(11) 0.0457 1.0000 Uani . . . . . .
C6 C 0.66574(14) 0.55157(14) 0.42181(11) 0.0445 1.0000 Uani . . . . . .
C7 C 0.70835(13) 0.54114(14) 0.48753(11) 0.0429 1.0000 Uani . . . . . .
S8 S 0.64207(3) 0.55584(3) 0.56328(3) 0.0418 1.0000 Uani . . . . . .
C9 C 0.64212(11) 0.45210(13) 0.61317(10) 0.0357 1.0000 Uani . . . . . .
C10 C 0.61038(12) 0.37642(14) 0.57585(10) 0.0386 1.0000 Uani . . . . . .
C11 C 0.60379(12) 0.29081(14) 0.60744(10) 0.0395 1.0000 Uani . . . . . .
C12 C 0.62967(13) 0.28423(14) 0.67945(10) 0.0415 1.0000 Uani . . . . . .
C13 C 0.65740(12) 0.36027(14) 0.71760(10) 0.0373 1.0000 Uani . . . . . .
S14 S 0.67077(3) 0.34597(4) 0.81249(2) 0.0438 1.0000 Uani . . . . . .
C15 C 0.76609(13) 0.40366(14) 0.83942(10) 0.0419 1.0000 Uani . . . . . .
C16 C 0.76140(14) 0.46920(16) 0.89301(11) 0.0464 1.0000 Uani . . . . . .
C17 C 0.83176(14) 0.52237(16) 0.91289(11) 0.0484 1.0000 Uani . . . . . .
C18 C 0.90486(14) 0.51095(16) 0.87339(11) 0.0486 1.0000 Uani . . . . . .
C19 C 0.90958(13) 0.44532(14) 0.81990(11) 0.0423 1.0000 Uani . . . . . .
S20 S 0.99935(3) 0.44741(4) 0.76371(3) 0.0466 1.0000 Uani . . . . . .
C21 C 0.94852(12) 0.47603(15) 0.68084(11) 0.0430 1.0000 Uani . . . . . .
C22 C 0.93517(12) 0.40656(16) 0.63163(11) 0.0460 1.0000 Uani . . . . . .
C23 C 0.88312(12) 0.41782(15) 0.56984(11) 0.0437 1.0000 Uani . . . . . .
C24 C 0.86651(13) 0.57752(15) 0.60668(12) 0.0460 1.0000 Uani . . . . . .
C25 C 0.91320(13) 0.56310(15) 0.67041(12) 0.0444 1.0000 Uani . . . . . .
C26 C 0.84071(13) 0.38698(14) 0.80398(10) 0.0409 1.0000 Uani . . . . . .
C27 C 0.66436(11) 0.44651(13) 0.68600(10) 0.0357 1.0000 Uani . . . . . .
C28 C 0.6651(6) 0.5639(6) 0.2855(6) 0.0522 0.310(13) Uani D U P 1 1 .
C29 C 0.6612(12) 0.6655(6) 0.2641(7) 0.0702 0.310(13) Uani D U P 1 1 .
C30 C 0.7125(8) 0.5099(13) 0.2283(7) 0.0683 0.310(13) Uani D U P 1 1 .
C31 C 0.5743(7) 0.5257(13) 0.2863(6) 0.0648 0.310(13) Uani D U P 1 1 .
C128 C 0.6671(7) 0.5663(7) 0.2854(7) 0.0516 0.279(12) Uani D U P 1 2 .
C129 C 0.7019(11) 0.6500(9) 0.2457(8) 0.0696 0.279(12) Uani D U P 1 2 .
C130 C 0.6890(12) 0.4796(8) 0.2427(9) 0.0738 0.279(12) Uani D U P 1 2 .
C131 C 0.5700(6) 0.5740(15) 0.2900(7) 0.0680 0.279(12) Uani D U P 1 2 .
C228 C 0.6603(5) 0.5625(4) 0.2866(5) 0.0514 0.411(7) Uani D U P 1 3 .
C229 C 0.6000(7) 0.6452(6) 0.2855(4) 0.0884 0.411(7) Uani D U P 1 3 .
C230 C 0.7199(5) 0.5656(8) 0.2228(4) 0.0732 0.411(7) Uani D U P 1 3 .
C231 C 0.6053(6) 0.4757(6) 0.2795(4) 0.0760 0.411(7) Uani D U P 1 3 .
O32 O 0.55629(10) 0.56763(12) 0.53688(9) 0.0549 1.0000 Uani . . . . . .
O33 O 0.67874(11) 0.62889(11) 0.60578(8) 0.0533 1.0000 Uani . . . . . .
C34 C 0.56905(15) 0.20608(15) 0.56729(12) 0.0486 1.0000 Uani . . . . . .
C35 C 0.5411(3) 0.2279(2) 0.49047(16) 0.0855 1.0000 Uani . . . . . .
C36 C 0.4958(2) 0.1659(3) 0.6072(2) 0.1025 1.0000 Uani . . . . . .
C37 C 0.6401(2) 0.1349(2) 0.5630(2) 0.0864 1.0000 Uani . . . . . .
O38 O 0.60233(10) 0.39463(13) 0.84480(8) 0.0558 1.0000 Uani . . . . . .
O39 O 0.67959(12) 0.24947(11) 0.82561(8) 0.0584 1.0000 Uani . . . . . .
C40 C 0.8282(3) 0.5976(4) 0.9717(3) 0.0633 0.626(5) Uani D U P 2 1 .
C41 C 0.8357(4) 0.6932(3) 0.9377(3) 0.0883 0.626(5) Uani D U P 2 1 .
C42 C 0.9031(4) 0.5842(5) 1.0250(3) 0.0971 0.626(5) Uani D U P 2 1 .
C43 C 0.7452(4) 0.5955(5) 1.0120(3) 0.0964 0.626(5) Uani D U P 2 1 .
C140 C 0.8280(4) 0.5891(6) 0.9740(5) 0.0627 0.374(5) Uani D U P 2 2 .
C141 C 0.7527(6) 0.6542(7) 0.9601(6) 0.0987 0.374(5) Uani D U P 2 2 .
C142 C 0.8201(7) 0.5377(6) 1.0452(4) 0.0907 0.374(5) Uani D U P 2 2 .
C143 C 0.9080(5) 0.6487(6) 0.9806(5) 0.0849 0.374(5) Uani D U P 2 2 .
O44 O 1.05527(10) 0.51914(13) 0.78820(9) 0.0604 1.0000 Uani . . . . . .
O45 O 1.03367(11) 0.35694(13) 0.75717(10) 0.0625 1.0000 Uani . . . . . .
C46 C 0.87438(14) 0.33273(17) 0.52101(12) 0.0503 1.0000 Uani . . . . . .
C47 C 0.79325(15) 0.32957(19) 0.47269(14) 0.0597 1.0000 Uani . . . . . .
C48 C 0.95253(16) 0.3282(2) 0.47271(15) 0.0695 1.0000 Uani . . . . . .
C49 C 0.8722(2) 0.24426(19) 0.56608(16) 0.0722 1.0000 Uani . . . . . .
O50 O 0.84326(12) 0.66604(11) 0.59038(10) 0.0593 1.0000 Uani D . . . . .
O51 O 0.92783(10) 0.62934(11) 0.71959(9) 0.0558 1.0000 Uani . . . . . .
C52 C 0.85619(17) 0.68190(19) 0.74194(17) 0.0672 1.0000 Uani . . . . . .
O53 O 0.84263(9) 0.32296(10) 0.75098(7) 0.0449 1.0000 Uani . . . . . .
C54 C 0.87370(19) 0.23284(17) 0.77322(15) 0.0642 1.0000 Uani . . . . . .
O55 O 0.69432(9) 0.51805(9) 0.72598(7) 0.0426 1.0000 Uani . . . . . .
C56 C 0.63093(16) 0.57834(17) 0.75393(14) 0.0581 1.0000 Uani . . . . . .
H31 H 0.9012 0.5403 0.4312 0.0709 1.0000 Uiso R . . . . .
H41 H 0.8291 0.5646 0.3232 0.0645 1.0000 Uiso R . . . . .
H61 H 0.6081 0.5590 0.4206 0.0552 1.0000 Uiso R . . . . .
H101 H 0.5932 0.3831 0.5279 0.0476 1.0000 Uiso R . . . . .
H121 H 0.6225 0.2269 0.7040 0.0511 1.0000 Uiso R . . . . .
H161 H 0.7077 0.4783 0.9128 0.0576 1.0000 Uiso R . . . . .
H181 H 0.9523 0.5487 0.8813 0.0590 1.0000 Uiso R . . . . .
H221 H 0.9617 0.3494 0.6387 0.0549 1.0000 Uiso R . . . . .
H351 H 0.5345 0.1724 0.4636 0.1245 1.0000 Uiso R . . . . .
H353 H 0.5801 0.2684 0.4653 0.1250 1.0000 Uiso R . . . . .
H352 H 0.4855 0.2579 0.4922 0.1258 1.0000 Uiso R . . . . .
H362 H 0.4757 0.1149 0.5798 0.1514 1.0000 Uiso R . . . . .
H361 H 0.5168 0.1465 0.6533 0.1520 1.0000 Uiso R . . . . .
H363 H 0.4513 0.2156 0.6098 0.1517 1.0000 Uiso R . . . . .
H373 H 0.6203 0.0822 0.5371 0.1280 1.0000 Uiso R . . . . .
H371 H 0.6644 0.1133 0.6086 0.1284 1.0000 Uiso R . . . . .
H372 H 0.6852 0.1616 0.5331 0.1286 1.0000 Uiso R . . . . .
H472 H 0.7854 0.2705 0.4538 0.0902 1.0000 Uiso R . . . . .
H473 H 0.7942 0.3708 0.4341 0.0906 1.0000 Uiso R . . . . .
H471 H 0.7450 0.3426 0.5010 0.0900 1.0000 Uiso R . . . . .
H481 H 0.9476 0.2736 0.4430 0.1033 1.0000 Uiso R . . . . .
H483 H 1.0041 0.3250 0.5016 0.1026 1.0000 Uiso R . . . . .
H482 H 0.9539 0.3825 0.4420 0.1030 1.0000 Uiso R . . . . .
H492 H 0.8667 0.1934 0.5320 0.1084 1.0000 Uiso R . . . . .
H491 H 0.9264 0.2368 0.5922 0.1077 1.0000 Uiso R . . . . .
H493 H 0.8233 0.2440 0.5984 0.1076 1.0000 Uiso R . . . . .
H523 H 0.8748 0.7121 0.7844 0.1000 1.0000 Uiso R . . . . .
H522 H 0.8093 0.6414 0.7503 0.0999 1.0000 Uiso R . . . . .
H521 H 0.8442 0.7243 0.7034 0.1010 1.0000 Uiso R . . . . .
H541 H 0.8805 0.1950 0.7328 0.0945 1.0000 Uiso R . . . . .
H542 H 0.9284 0.2346 0.7975 0.0954 1.0000 Uiso R . . . . .
H543 H 0.8343 0.2039 0.8032 0.0957 1.0000 Uiso R . . . . .
H563 H 0.6541 0.6202 0.7862 0.0862 1.0000 Uiso R . . . . .
H562 H 0.5893 0.5463 0.7779 0.0870 1.0000 Uiso R . . . . .
H561 H 0.6039 0.6133 0.7168 0.0860 1.0000 Uiso R . . . . .
H501 H 0.7889(12) 0.663(2) 0.584(2) 0.088(2) 1.0000 Uiso D . . . . .
H291 H 0.6334 0.6733 0.2188 0.0947 0.310(13) Uiso R . P 1 1 .
H292 H 0.7163 0.6923 0.2633 0.0947 0.310(13) Uiso R . P 1 1 .
H293 H 0.6289 0.6943 0.2999 0.0947 0.310(13) Uiso R . P 1 1 .
H301 H 0.6820 0.5168 0.1840 0.0868 0.310(13) Uiso R . P 1 1 .
H302 H 0.7661 0.5395 0.2256 0.0868 0.310(13) Uiso R . P 1 1 .
H303 H 0.7208 0.4466 0.2380 0.0868 0.310(13) Uiso R . P 1 1 .
H311 H 0.5488 0.5324 0.2399 0.0883 0.310(13) Uiso R . P 1 1 .
H312 H 0.5403 0.5556 0.3204 0.0883 0.310(13) Uiso R . P 1 1 .
H313 H 0.5789 0.4624 0.2978 0.0883 0.310(13) Uiso R . P 1 1 .
H1291 H 0.6750 0.6555 0.1997 0.0899 0.279(12) Uiso R . P 1 2 .
H1292 H 0.7617 0.6462 0.2407 0.0899 0.279(12) Uiso R . P 1 2 .
H1293 H 0.6887 0.7022 0.2737 0.0899 0.279(12) Uiso R . P 1 2 .
H1301 H 0.6637 0.4831 0.1960 0.0885 0.279(12) Uiso R . P 1 2 .
H1302 H 0.7492 0.4790 0.2394 0.0885 0.279(12) Uiso R . P 1 2 .
H1303 H 0.6709 0.4251 0.2655 0.0885 0.279(12) Uiso R . P 1 2 .
H1311 H 0.5448 0.5801 0.2435 0.0827 0.279(12) Uiso R . P 1 2 .
H1312 H 0.5550 0.6253 0.3184 0.0827 0.279(12) Uiso R . P 1 2 .
H1313 H 0.5501 0.5194 0.3116 0.0827 0.279(12) Uiso R . P 1 2 .
H2291 H 0.5691 0.6475 0.2411 0.1018 0.411(7) Uiso R . P 1 3 .
H2292 H 0.6321 0.6999 0.2917 0.1018 0.411(7) Uiso R . P 1 3 .
H2293 H 0.5613 0.6393 0.3234 0.1018 0.411(7) Uiso R . P 1 3 .
H2301 H 0.6872 0.5686 0.1794 0.0803 0.411(7) Uiso R . P 1 3 .
H2302 H 0.7536 0.6194 0.2279 0.0803 0.411(7) Uiso R . P 1 3 .
H2303 H 0.7558 0.5133 0.2221 0.0803 0.411(7) Uiso R . P 1 3 .
H2311 H 0.5733 0.4773 0.2356 0.0876 0.411(7) Uiso R . P 1 3 .
H2312 H 0.6404 0.4226 0.2807 0.0876 0.411(7) Uiso R . P 1 3 .
H2313 H 0.5676 0.4739 0.3183 0.0876 0.411(7) Uiso R . P 1 3 .
H411 H 0.8336 0.7383 0.9743 0.1091 0.626(5) Uiso R . P 2 1 .
H412 H 0.8883 0.6977 0.9141 0.1091 0.626(5) Uiso R . P 2 1 .
H413 H 0.7901 0.7029 0.9041 0.1091 0.626(5) Uiso R . P 2 1 .
H421 H 0.9022 0.6298 1.0613 0.1377 0.626(5) Uiso R . P 2 1 .
H422 H 0.9534 0.5905 0.9985 0.1377 0.626(5) Uiso R . P 2 1 .
H423 H 0.9019 0.5251 1.0464 0.1377 0.626(5) Uiso R . P 2 1 .
H431 H 0.7465 0.6427 1.0471 0.1206 0.626(5) Uiso R . P 2 1 .
H432 H 0.7380 0.5378 1.0347 0.1206 0.626(5) Uiso R . P 2 1 .
H433 H 0.6991 0.6060 0.9791 0.1206 0.626(5) Uiso R . P 2 1 .
H1411 H 0.7491 0.6967 0.9985 0.1114 0.374(5) Uiso R . P 2 2 .
H1412 H 0.7605 0.6866 0.9166 0.1114 0.374(5) Uiso R . P 2 2 .
H1413 H 0.7016 0.6195 0.9565 0.1114 0.374(5) Uiso R . P 2 2 .
H1421 H 0.8184 0.5807 1.0833 0.0983 0.374(5) Uiso R . P 2 2 .
H1422 H 0.8658 0.4961 1.0537 0.0983 0.374(5) Uiso R . P 2 2 .
H1423 H 0.7680 0.5047 1.0424 0.0983 0.374(5) Uiso R . P 2 2 .
H1431 H 0.9028 0.6888 1.0202 0.0939 0.374(5) Uiso R . P 2 2 .
H1432 H 0.9558 0.6097 0.9885 0.0939 0.374(5) Uiso R . P 2 2 .
H1433 H 0.9156 0.6836 0.9383 0.0939 0.374(5) Uiso R . P 2 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12716(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 . C2 . 1.510(3) yes
C1 . C23 . 1.407(3) yes
C1 . C24 . 1.393(3) yes
C2 . C3 . 1.386(3) yes
C2 . C7 . 1.406(3) yes
C3 . C4 . 1.384(3) yes
C3 . H31 . 0.953 no
C4 . C5 . 1.393(3) yes
C4 . H41 . 0.928 no
C5 . C6 . 1.392(3) yes
C5 . C28 . 1.524(12) yes
C5 . C6 . 1.392(3) yes
C5 . C128 . 1.515(13) yes
C5 . C6 . 1.392(3) yes
C5 . C228 . 1.539(9) yes
C6 . C7 . 1.391(3) yes
C6 . H61 . 0.913 no
C7 . S8 . 1.794(2) yes
S8 . C9 . 1.7768(19) yes
S8 . O32 . 1.4338(16) yes
S8 . O33 . 1.4395(17) yes
C9 . C10 . 1.391(3) yes
C9 . C27 . 1.398(3) yes
C10 . C11 . 1.386(3) yes
C10 . H101 . 0.934 no
C11 . C12 . 1.399(3) yes
C11 . C34 . 1.538(3) yes
C12 . C13 . 1.382(3) yes
C12 . H121 . 0.962 no
C13 . S14 . 1.7925(18) yes
C13 . C27 . 1.395(3) yes
S14 . C15 . 1.779(2) yes
S14 . O38 . 1.4361(17) yes
S14 . O39 . 1.4342(17) yes
C15 . C16 . 1.388(3) yes
C15 . C26 . 1.385(3) yes
C16 . C17 . 1.393(3) yes
C16 . H161 . 0.940 no
C17 . C18 . 1.393(3) yes
C17 . C40 . 1.555(6) yes
C17 . C18 . 1.393(3) yes
C17 . C140 . 1.502(10) yes
C18 . C19 . 1.388(3) yes
C18 . H181 . 0.936 no
C19 . S20 . 1.783(2) yes
C19 . C26 . 1.403(3) yes
S20 . C21 . 1.773(2) yes
S20 . O44 . 1.4332(17) yes
S20 . O45 . 1.4316(18) yes
C21 . C22 . 1.380(3) yes
C21 . C25 . 1.397(3) yes
C22 . C23 . 1.407(3) yes
C22 . H221 . 0.939 no
C23 . C46 . 1.544(3) yes
C24 . C25 . 1.398(3) yes
C24 . O50 . 1.373(3) yes
C25 . O51 . 1.349(3) yes
C26 . O53 . 1.362(2) yes
C27 . O55 . 1.360(2) yes
C28 . C29 . 1.535(5) yes
C28 . C30 . 1.537(5) yes
C28 . C31 . 1.533(5) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C128 . C129 . 1.537(5) yes
C128 . C130 . 1.538(5) yes
C128 . C131 . 1.536(5) yes
C129 . H1291 . 0.950 no
C129 . H1292 . 0.950 no
C129 . H1293 . 0.950 no
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C130 . H1303 . 0.950 no
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C131 . H1313 . 0.950 no
C228 . C229 . 1.534(5) yes
C228 . C230 . 1.537(5) yes
C228 . C231 . 1.536(5) yes
C229 . H2291 . 0.950 no
C229 . H2292 . 0.950 no
C229 . H2293 . 0.950 no
C230 . H2301 . 0.950 no
C230 . H2302 . 0.950 no
C230 . H2303 . 0.950 no
C231 . H2311 . 0.950 no
C231 . H2312 . 0.950 no
C231 . H2313 . 0.950 no
C34 . C35 . 1.524(4) yes
C34 . C36 . 1.508(4) yes
C34 . C37 . 1.529(4) yes
C35 . H351 . 0.957 no
C35 . H353 . 0.981 no
C35 . H352 . 0.979 no
C36 . H362 . 0.953 no
C36 . H361 . 0.956 no
C36 . H363 . 1.010 no
C37 . H373 . 0.956 no
C37 . H371 . 0.976 no
C37 . H372 . 0.994 no
C40 . C41 . 1.538(4) yes
C40 . C42 . 1.533(4) yes
C40 . C43 . 1.526(4) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C140 . C141 . 1.535(5) yes
C140 . C142 . 1.536(5) yes
C140 . C143 . 1.532(5) yes
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C141 . H1413 . 0.950 no
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C142 . H1423 . 0.950 no
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C143 . H1433 . 0.950 no
C46 . C47 . 1.543(3) yes
C46 . C48 . 1.546(3) yes
C46 . C49 . 1.541(4) yes
C47 . H472 . 0.938 no
C47 . H473 . 0.939 no
C47 . H471 . 0.956 no
C48 . H481 . 0.973 no
C48 . H483 . 0.963 no
C48 . H482 . 0.979 no
C49 . H492 . 0.979 no
C49 . H491 . 0.976 no
C49 . H493 . 0.992 no
O50 . H501 . 0.861(18) no
O51 . C52 . 1.434(3) yes
C52 . H523 . 0.946 no
C52 . H522 . 0.962 no
C52 . H521 . 0.964 no
O53 . C54 . 1.458(3) yes
C54 . H541 . 0.943 no
C54 . H542 . 0.961 no
C54 . H543 . 0.946 no
O55 . C56 . 1.438(3) yes
C56 . H563 . 0.925 no
C56 . H562 . 0.930 no
C56 . H561 . 0.951 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
C2 . C1 . C23 . 122.0(2) yes
C2 . C1 . C24 . 116.05(19) yes
C23 . C1 . C24 . 121.61(19) yes
C1 . C2 . C3 . 117.85(19) yes
C1 . C2 . C7 . 125.95(18) yes
C3 . C2 . C7 . 116.18(19) yes
C2 . C3 . C4 . 122.0(2) yes
C2 . C3 . H31 . 119.1 no
C4 . C3 . H31 . 118.9 no
C3 . C4 . C5 . 121.5(2) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 118.0 no
C4 . C5 . C6 . 117.06(19) yes
C4 . C5 . C28 . 120.7(4) yes
C6 . C5 . C28 . 122.2(4) yes
C4 . C5 . C6 . 117.06(19) yes
C4 . C5 . C128 . 119.6(4) yes
C6 . C5 . C128 . 123.3(4) yes
C4 . C5 . C6 . 117.06(19) yes
C4 . C5 . C228 . 123.6(3) yes
C6 . C5 . C228 . 119.3(3) yes
C5 . C6 . C7 . 121.0(2) yes
C5 . C6 . H61 . 119.6 no
C7 . C6 . H61 . 119.2 no
C2 . C7 . C6 . 121.64(19) yes
C2 . C7 . S8 . 123.89(16) yes
C6 . C7 . S8 . 114.06(16) yes
C7 . S8 . C9 . 108.70(9) yes
C7 . S8 . O32 . 107.72(10) yes
C9 . S8 . O32 . 105.62(9) yes
C7 . S8 . O33 . 106.94(9) yes
C9 . S8 . O33 . 110.23(9) yes
O32 . S8 . O33 . 117.37(10) yes
S8 . C9 . C10 . 114.66(14) yes
S8 . C9 . C27 . 123.84(15) yes
C10 . C9 . C27 . 121.24(17) yes
C9 . C10 . C11 . 122.07(17) yes
C9 . C10 . H101 . 119.2 no
C11 . C10 . H101 . 118.7 no
C10 . C11 . C12 . 116.65(18) yes
C10 . C11 . C34 . 123.04(18) yes
C12 . C11 . C34 . 120.30(18) yes
C11 . C12 . C13 . 121.38(18) yes
C11 . C12 . H121 . 118.9 no
C13 . C12 . H121 . 119.4 no
C12 . C13 . S14 . 116.34(14) yes
C12 . C13 . C27 . 122.14(17) yes
S14 . C13 . C27 . 121.03(15) yes
C13 . S14 . C15 . 107.44(9) yes
C13 . S14 . O38 . 106.87(9) yes
C15 . S14 . O38 . 106.42(10) yes
C13 . S14 . O39 . 106.95(10) yes
C15 . S14 . O39 . 109.79(10) yes
O38 . S14 . O39 . 118.86(11) yes
S14 . C15 . C16 . 117.94(16) yes
S14 . C15 . C26 . 120.00(15) yes
C16 . C15 . C26 . 121.93(19) yes
C15 . C16 . C17 . 121.2(2) yes
C15 . C16 . H161 . 116.6 no
C17 . C16 . H161 . 122.1 no
C16 . C17 . C18 . 116.94(19) yes
C16 . C17 . C40 . 122.5(2) yes
C18 . C17 . C40 . 120.4(2) yes
C16 . C17 . C18 . 116.94(19) yes
C16 . C17 . C140 . 121.0(3) yes
C18 . C17 . C140 . 122.1(3) yes
C17 . C18 . C19 . 121.7(2) yes
C17 . C18 . H181 . 120.8 no
C19 . C18 . H181 . 117.4 no
C18 . C19 . S20 . 118.15(16) yes
C18 . C19 . C26 . 120.97(19) yes
S20 . C19 . C26 . 120.31(16) yes
C19 . S20 . C21 . 100.00(9) yes
C19 . S20 . O44 . 108.24(10) yes
C21 . S20 . O44 . 111.41(10) yes
C19 . S20 . O45 . 109.94(11) yes
C21 . S20 . O45 . 107.71(11) yes
O44 . S20 . O45 . 118.05(11) yes
S20 . C21 . C22 . 117.77(17) yes
S20 . C21 . C25 . 120.24(16) yes
C22 . C21 . C25 . 121.41(19) yes
C21 . C22 . C23 . 122.4(2) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 117.7 no
C1 . C23 . C22 . 115.8(2) yes
C1 . C23 . C46 . 128.56(19) yes
C22 . C23 . C46 . 115.6(2) yes
C1 . C24 . C25 . 121.5(2) yes
C1 . C24 . O50 . 121.00(19) yes
C25 . C24 . O50 . 117.4(2) yes
C24 . C25 . C21 . 116.9(2) yes
C24 . C25 . O51 . 123.3(2) yes
C21 . C25 . O51 . 119.73(19) yes
C19 . C26 . C15 . 116.85(18) yes
C19 . C26 . O53 . 122.50(18) yes
C15 . C26 . O53 . 120.29(18) yes
C9 . C27 . C13 . 116.38(17) yes
C9 . C27 . O55 . 124.32(17) yes
C13 . C27 . O55 . 119.26(17) yes
C5 . C28 . C29 . 108.0(7) yes
C5 . C28 . C30 . 111.7(8) yes
C29 . C28 . C30 . 109.2(8) yes
C5 . C28 . C31 . 112.2(7) yes
C29 . C28 . C31 . 108.8(7) yes
C30 . C28 . C31 . 106.9(7) yes
C28 . C29 . H291 . 111.3 no
C28 . C29 . H292 . 111.8 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 105.2 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C28 . C30 . H301 . 108.1 no
C28 . C30 . H302 . 104.6 no
H301 . C30 . H302 . 109.5 no
C28 . C30 . H303 . 115.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C28 . C31 . H311 . 109.0 no
C28 . C31 . H312 . 112.5 no
H311 . C31 . H312 . 109.5 no
C28 . C31 . H313 . 106.9 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C5 . C128 . C129 . 110.4(8) yes
C5 . C128 . C130 . 107.2(8) yes
C129 . C128 . C130 . 108.3(8) yes
C5 . C128 . C131 . 112.1(8) yes
C129 . C128 . C131 . 109.7(8) yes
C130 . C128 . C131 . 109.1(8) yes
C128 . C129 . H1291 . 110.3 no
C128 . C129 . H1292 . 111.6 no
H1291 . C129 . H1292 . 109.5 no
C128 . C129 . H1293 . 106.5 no
H1291 . C129 . H1293 . 109.5 no
H1292 . C129 . H1293 . 109.5 no
C128 . C130 . H1301 . 109.8 no
C128 . C130 . H1302 . 106.2 no
H1301 . C130 . H1302 . 109.5 no
C128 . C130 . H1303 . 112.3 no
H1301 . C130 . H1303 . 109.5 no
H1302 . C130 . H1303 . 109.5 no
C128 . C131 . H1311 . 110.2 no
C128 . C131 . H1312 . 110.7 no
H1311 . C131 . H1312 . 109.5 no
C128 . C131 . H1313 . 107.6 no
H1311 . C131 . H1313 . 109.5 no
H1312 . C131 . H1313 . 109.5 no
C5 . C228 . C229 . 110.6(5) yes
C5 . C228 . C230 . 111.9(5) yes
C229 . C228 . C230 . 110.9(6) yes
C5 . C228 . C231 . 107.9(5) yes
C229 . C228 . C231 . 107.4(6) yes
C230 . C228 . C231 . 108.1(6) yes
C228 . C229 . H2291 . 109.9 no
C228 . C229 . H2292 . 109.4 no
H2291 . C229 . H2292 . 109.5 no
C228 . C229 . H2293 . 109.1 no
H2291 . C229 . H2293 . 109.5 no
H2292 . C229 . H2293 . 109.5 no
C228 . C230 . H2301 . 109.7 no
C228 . C230 . H2302 . 107.3 no
H2301 . C230 . H2302 . 109.5 no
C228 . C230 . H2303 . 111.3 no
H2301 . C230 . H2303 . 109.5 no
H2302 . C230 . H2303 . 109.5 no
C228 . C231 . H2311 . 109.7 no
C228 . C231 . H2312 . 110.1 no
H2311 . C231 . H2312 . 109.5 no
C228 . C231 . H2313 . 108.5 no
H2311 . C231 . H2313 . 109.5 no
H2312 . C231 . H2313 . 109.5 no
C11 . C34 . C35 . 112.4(2) yes
C11 . C34 . C36 . 109.64(19) yes
C35 . C34 . C36 . 110.1(3) yes
C11 . C34 . C37 . 108.72(19) yes
C35 . C34 . C37 . 106.6(2) yes
C36 . C34 . C37 . 109.3(3) yes
C34 . C35 . H351 . 110.0 no
C34 . C35 . H353 . 114.2 no
H351 . C35 . H353 . 108.5 no
C34 . C35 . H352 . 107.3 no
H351 . C35 . H352 . 108.1 no
H353 . C35 . H352 . 108.6 no
C34 . C36 . H362 . 106.5 no
C34 . C36 . H361 . 108.1 no
H362 . C36 . H361 . 110.9 no
C34 . C36 . H363 . 106.5 no
H362 . C36 . H363 . 111.5 no
H361 . C36 . H363 . 113.1 no
C34 . C37 . H373 . 110.1 no
C34 . C37 . H371 . 116.2 no
H373 . C37 . H371 . 107.4 no
C34 . C37 . H372 . 107.3 no
H373 . C37 . H372 . 104.9 no
H371 . C37 . H372 . 110.4 no
C17 . C40 . C41 . 110.0(4) yes
C17 . C40 . C42 . 109.1(4) yes
C41 . C40 . C42 . 108.5(5) yes
C17 . C40 . C43 . 112.5(4) yes
C41 . C40 . C43 . 107.4(5) yes
C42 . C40 . C43 . 109.2(5) yes
C40 . C41 . H411 . 109.0 no
C40 . C41 . H412 . 109.4 no
H411 . C41 . H412 . 109.5 no
C40 . C41 . H413 . 110.0 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C40 . C42 . H421 . 110.4 no
C40 . C42 . H422 . 106.5 no
H421 . C42 . H422 . 109.5 no
C40 . C42 . H423 . 111.4 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C40 . C43 . H431 . 108.9 no
C40 . C43 . H432 . 110.6 no
H431 . C43 . H432 . 109.5 no
C40 . C43 . H433 . 109.0 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C17 . C140 . C141 . 108.6(6) yes
C17 . C140 . C142 . 110.4(6) yes
C141 . C140 . C142 . 111.6(7) yes
C17 . C140 . C143 . 112.2(6) yes
C141 . C140 . C143 . 106.9(7) yes
C142 . C140 . C143 . 107.0(6) yes
C140 . C141 . H1411 . 109.7 no
C140 . C141 . H1412 . 109.5 no
H1411 . C141 . H1412 . 109.5 no
C140 . C141 . H1413 . 109.2 no
H1411 . C141 . H1413 . 109.5 no
H1412 . C141 . H1413 . 109.5 no
C140 . C142 . H1421 . 109.4 no
C140 . C142 . H1422 . 112.1 no
H1421 . C142 . H1422 . 109.5 no
C140 . C142 . H1423 . 106.8 no
H1421 . C142 . H1423 . 109.5 no
H1422 . C142 . H1423 . 109.5 no
C140 . C143 . H1431 . 108.9 no
C140 . C143 . H1432 . 108.5 no
H1431 . C143 . H1432 . 109.5 no
C140 . C143 . H1433 . 111.0 no
H1431 . C143 . H1433 . 109.5 no
H1432 . C143 . H1433 . 109.5 no
C23 . C46 . C47 . 115.37(19) yes
C23 . C46 . C48 . 108.66(19) yes
C47 . C46 . C48 . 108.3(2) yes
C23 . C46 . C49 . 110.62(19) yes
C47 . C46 . C49 . 105.4(2) yes
C48 . C46 . C49 . 108.3(2) yes
C46 . C47 . H472 . 110.3 no
C46 . C47 . H473 . 113.6 no
H472 . C47 . H473 . 107.6 no
C46 . C47 . H471 . 109.1 no
H472 . C47 . H471 . 107.0 no
H473 . C47 . H471 . 109.1 no
C46 . C48 . H481 . 108.4 no
C46 . C48 . H483 . 110.2 no
H481 . C48 . H483 . 109.4 no
C46 . C48 . H482 . 109.9 no
H481 . C48 . H482 . 109.2 no
H483 . C48 . H482 . 109.7 no
C46 . C49 . H492 . 106.3 no
C46 . C49 . H491 . 109.6 no
H492 . C49 . H491 . 107.5 no
C46 . C49 . H493 . 111.4 no
H492 . C49 . H493 . 109.7 no
H491 . C49 . H493 . 112.2 no
C24 . O50 . H501 . 104(2) no
C25 . O51 . C52 . 117.43(18) yes
O51 . C52 . H523 . 105.4 no
O51 . C52 . H522 . 109.4 no
H523 . C52 . H522 . 111.8 no
O51 . C52 . H521 . 105.3 no
H523 . C52 . H521 . 112.2 no
H522 . C52 . H521 . 112.3 no
C26 . O53 . C54 . 115.10(16) yes
O53 . C54 . H541 . 110.0 no
O53 . C54 . H542 . 113.5 no
H541 . C54 . H542 . 105.9 no
O53 . C54 . H543 . 110.5 no
H541 . C54 . H543 . 107.7 no
H542 . C54 . H543 . 108.8 no
C27 . O55 . C56 . 115.80(16) yes
O55 . C56 . H563 . 112.0 no
O55 . C56 . H562 . 111.9 no
H563 . C56 . H562 . 106.7 no
O55 . C56 . H561 . 111.3 no
H563 . C56 . H561 . 106.4 no
H562 . C56 . H561 . 108.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C52 . H522 . O55 . 159 0.96 2.58 3.498(3) yes
C54 . H543 . O39 . 128 0.95 2.57 3.241(7) yes
C56 . H562 . O38 . 129 0.93 2.55 3.210(3) yes
O50 . H501 . O33 . 156(3) 0.861(18) 1.86(2) 2.667(7) yes
C41 . H411 . O50 3_565 168 0.95 2.58 3.514(7) yes


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

data_13_KM_253_3B_1
_database_code_depnum_ccdc_archive 'CCDC 2336468'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-04-16 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                   21.3670(13)
_cell_length_b                   9.5552(6)
_cell_length_c                   25.7750(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.165(3)
_cell_angle_gamma                90
_cell_volume                     5179.8(5)

_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            'C48 H64 Cl2 O12 S4'
_chemical_formula_moiety         'C47 H62 O12 S4, C H2 Cl2'
_chemical_compound_source        .
_chemical_formula_weight         1032.20


_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      68.50
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.155
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_max          0.195

_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_exptl_absorpt_coefficient_mu    3.117

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.62
_diffrn_measurement_device_type  'Bruker Kappa Apex4'
_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       'Apex4 (Bruker AXS, 2021)'
_computing_cell_refinement       'Apex4 (Bruker AXS, 2021)'
_computing_data_reduction        'Apex4 (Bruker AXS, 2021)'
_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            95073
_diffrn_reflns_av_unetI/netI     0.073
_reflns_number_total             9531
_diffrn_reflns_av_R_equivalents  0.054


_diffrn_reflns_theta_min         3.484
_diffrn_reflns_theta_max         68.714
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        67.339
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -25
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   3.00
_oxford_diffrn_Wilson_scale      160.99

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.12
_refine_diff_density_max         1.17

_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     80
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9530
_oxford_refine_ls_R_factor_ref   0.0945
_refine_ls_R_factor_all          0.0945
_refine_ls_wR_factor_ref         0.2637
_refine_ls_wR_factor_all         0.2637
_refine_ls_goodness_of_fit_ref   0.9993
_refine_ls_shift/su_max          0.0020267
_refine_ls_shift/su_mean         0.0000717

_oxford_reflns_number_all        9531
_oxford_refine_ls_R_factor_all   0.0945
_oxford_refine_ls_wR_factor_all  0.2637

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8644
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_gt          0.2577


_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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.16P)² +15.48P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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 0.7164(2) 0.5221(5) 0.67258(16) 0.0390 1.0000 Uani . . . . . .
S2 S 0.71965(6) 0.38388(13) 0.72034(4) 0.0477 1.0000 Uani . . . . . .
C3 C 0.6989(2) 0.2134(5) 0.68672(17) 0.0403 1.0000 Uani . . . . . .
C4 C 0.6388(2) 0.1452(5) 0.70122(18) 0.0437 1.0000 Uani . . . . . .
C5 C 0.5787(2) 0.1741(5) 0.6617(2) 0.0451 1.0000 Uani . . . . . .
C6 C 0.58296(19) 0.1870(5) 0.61123(19) 0.0426 1.0000 Uani . . . . . .
C7 C 0.64481(18) 0.1930(4) 0.59432(17) 0.0362 1.0000 Uani . . . . . .
C8 C 0.69829(18) 0.2143(4) 0.62880(15) 0.0337 1.0000 Uani . . . . . .
O9 O 0.75616(12) 0.2375(3) 0.61633(10) 0.0337 1.0000 Uani . . . . . .
C10 C 0.76357(17) 0.2665(4) 0.56525(15) 0.0304 1.0000 Uani . . . . . .
C11 C 0.71914(17) 0.2439(4) 0.51939(15) 0.0307 1.0000 Uani . . . . . .
C12 C 0.73315(18) 0.2814(5) 0.46930(16) 0.0368 1.0000 Uani . . . . . .
C13 C 0.7904(2) 0.3493(5) 0.46988(16) 0.0386 1.0000 Uani . . . . . .
C14 C 0.83417(18) 0.3708(4) 0.51581(15) 0.0338 1.0000 Uani . . . . . .
S15 S 0.90594(4) 0.45989(12) 0.50957(4) 0.0384 1.0000 Uani . . . . . .
C16 C 0.91677(19) 0.5881(4) 0.56044(15) 0.0350 1.0000 Uani . . . . . .
C17 C 0.97446(18) 0.5905(5) 0.59441(15) 0.0365 1.0000 Uani . . . . . .
C18 C 0.98430(18) 0.6812(5) 0.63748(16) 0.0398 1.0000 Uani . . . . . .
C19 C 0.93351(19) 0.7633(5) 0.64595(17) 0.0407 1.0000 Uani . . . . . .
C20 C 0.87551(18) 0.7594(4) 0.61152(16) 0.0362 1.0000 Uani . . . . . .
S21 S 0.81082(5) 0.85447(11) 0.62819(4) 0.0403 1.0000 Uani . . . . . .
C22 C 0.75287(19) 0.7243(4) 0.63367(16) 0.0362 1.0000 Uani . . . . . .
C23 C 0.69395(19) 0.7406(4) 0.60157(16) 0.0373 1.0000 Uani . . . . . .
C24 C 0.64486(19) 0.6476(4) 0.60487(17) 0.0372 1.0000 Uani . . . . . .
C25 C 0.6566(2) 0.5396(5) 0.64132(17) 0.0388 1.0000 Uani . . . . . .
C26 C 0.76652(19) 0.6133(5) 0.66936(16) 0.0369 1.0000 Uani . . . . . .
C27 C 0.86630(18) 0.6732(4) 0.56738(15) 0.0356 1.0000 Uani . . . . . .
C28 C 0.82307(18) 0.3257(4) 0.56374(15) 0.0338 1.0000 Uani . . . . . .
S29 S 0.64532(4) 0.16969(11) 0.52755(4) 0.0363 1.0000 Uani . . . . . .
O30 O 0.7831(2) 0.3665(5) 0.74758(19) 0.0819 1.0000 Uani . . . . . .
O31 O 0.6701(2) 0.4145(4) 0.75016(14) 0.0655 1.0000 Uani . . . . . .
C32 C 0.6497(2) -0.0137(5) 0.70894(19) 0.0499 1.0000 Uani . . . . . .
C33 C 0.6864(3) -0.0516(7) 0.7625(2) 0.0697 1.0000 Uani . . . . . .
C34 C 0.6888(3) -0.2018(7) 0.7749(3) 0.0735 1.0000 Uani . . . . . .
C35 C 0.7227(5) -0.2374(9) 0.8295(3) 0.1018 1.0000 Uani . . . . . .
C36 C 0.5145(2) 0.1837(5) 0.68119(19) 0.0563 1.0000 Uani D . . . . .
C37 C 0.4595(3) 0.1899(11) 0.6329(3) 0.0642 0.606(8) Uani D U P 1 1 .
C38 C 0.5018(4) 0.0552(9) 0.7133(4) 0.0756 0.606(8) Uani D U P 1 1 .
C39 C 0.5149(4) 0.3208(8) 0.7118(4) 0.0699 0.606(8) Uani D U P 1 1 .
C137 C 0.4733(5) 0.0563(11) 0.6626(5) 0.0631 0.394(8) Uani D U P 1 2 .
C138 C 0.5257(6) 0.1804(16) 0.7423(3) 0.0718 0.394(8) Uani D U P 1 2 .
C139 C 0.4809(6) 0.3237(10) 0.6661(6) 0.0691 0.394(8) Uani D U P 1 2 .
C40 C 0.6911(2) 0.2601(6) 0.41355(17) 0.0523 1.0000 Uani . . . . . .
C41 C 0.7333(3) 0.2643(8) 0.37082(19) 0.0705 1.0000 Uani . . . . . .
C42 C 0.6568(3) 0.1180(8) 0.4068(2) 0.0745 1.0000 Uani . . . . . .
C43 C 0.6428(3) 0.3802(8) 0.4025(2) 0.0674 1.0000 Uani . . . . . .
O44 O 0.89457(15) 0.5286(4) 0.45921(12) 0.0498 1.0000 Uani . . . . . .
O45 O 0.95713(14) 0.3620(4) 0.52089(13) 0.0498 1.0000 Uani . . . . . .
C46 C 1.04715(19) 0.6829(6) 0.67664(17) 0.0607 1.0000 Uani D U . . . .
C47 C 1.1022(3) 0.7055(11) 0.6472(3) 0.0799 0.771(8) Uani D U P 2 1 .
C48 C 1.0504(3) 0.8042(9) 0.7161(3) 0.0779 0.771(8) Uani D U P 2 1 .
C49 C 1.0551(5) 0.5436(9) 0.7064(4) 0.1049 0.771(8) Uani D U P 2 1 .
C147 C 1.0730(11) 0.8334(12) 0.6786(10) 0.0855 0.229(8) Uani D U P 2 2 .
C148 C 1.0360(10) 0.644(3) 0.7323(4) 0.0765 0.229(8) Uani D U P 2 2 .
C149 C 1.0978(8) 0.582(2) 0.6626(8) 0.0692 0.229(8) Uani D U P 2 2 .
O50 O 0.78464(15) 0.9451(3) 0.58502(14) 0.0509 1.0000 Uani . . . . . .
O51 O 0.83125(15) 0.9160(4) 0.67933(14) 0.0518 1.0000 Uani . . . . . .
C52 C 0.5800(2) 0.6700(5) 0.56937(19) 0.0437 1.0000 Uani . . . . . .
C53 C 0.5892(3) 0.6787(6) 0.5120(2) 0.0603 1.0000 Uani . . . . . .
C54 C 0.5338(2) 0.5510(5) 0.5741(2) 0.0578 1.0000 Uani . . . . . .
C55 C 0.5515(2) 0.8064(6) 0.5857(3) 0.0617 1.0000 Uani . . . . . .
O56 O 0.82707(14) 0.5963(4) 0.69579(12) 0.0449 1.0000 Uani . . . . . .
C57 C 0.8419(3) 0.6442(7) 0.7487(2) 0.0604 1.0000 Uani . . . . . .
O58 O 0.80739(14) 0.6608(4) 0.53653(12) 0.0455 1.0000 Uani . . . . . .
C59 C 0.7931(3) 0.7511(8) 0.4911(2) 0.0783 1.0000 Uani . . . . . .
O60 O 0.86567(14) 0.3522(4) 0.60855(11) 0.0460 1.0000 Uani . . . . . .
C61 C 0.8977(3) 0.2325(8) 0.6347(3) 0.0841 1.0000 Uani . . . . . .
O62 O 0.59389(14) 0.2499(4) 0.49911(13) 0.0542 1.0000 Uani . . . . . .
O63 O 0.64637(17) 0.0216(4) 0.51819(14) 0.0557 1.0000 Uani . . . . . .
C901 C 0.9440(6) 0.6265(13) 0.9446(5) 0.1375 1.0000 Uani . . . . . .
Cl902 Cl 0.9117(3) 0.6599(6) 0.88079(17) 0.2468 1.0000 Uani . . . . . .
Cl903 Cl 0.9078(2) 0.4857(4) 0.9735(3) 0.2208 1.0000 Uani . . . . . .
H31 H 0.7327 0.1523 0.7008 0.0463 1.0000 Uiso R . . . . .
H41 H 0.6330 0.1825 0.7342 0.0507 1.0000 Uiso R . . . . .
H61 H 0.5452 0.1924 0.5855 0.0496 1.0000 Uiso R . . . . .
H131 H 0.8004 0.3827 0.4376 0.0430 1.0000 Uiso R . . . . .
H171 H 1.0076 0.5295 0.5885 0.0415 1.0000 Uiso R . . . . .
H191 H 0.9384 0.8233 0.6758 0.0460 1.0000 Uiso R . . . . .
H231 H 0.6869 0.8161 0.5772 0.0420 1.0000 Uiso R . . . . .
H251 H 0.6234 0.4759 0.6447 0.0443 1.0000 Uiso R . . . . .
H321 H 0.6733 -0.0456 0.6833 0.0586 1.0000 Uiso R . . . . .
H322 H 0.6097 -0.0598 0.7040 0.0586 1.0000 Uiso R . . . . .
H331 H 0.7287 -0.0182 0.7652 0.0799 1.0000 Uiso R . . . . .
H332 H 0.6664 -0.0062 0.7880 0.0799 1.0000 Uiso R . . . . .
H341 H 0.7103 -0.2470 0.7503 0.0814 1.0000 Uiso R . . . . .
H342 H 0.6465 -0.2361 0.7709 0.0814 1.0000 Uiso R . . . . .
H351 H 0.7230 -0.3357 0.8349 0.1186 1.0000 Uiso R . . . . .
H352 H 0.7652 -0.2040 0.8338 0.1186 1.0000 Uiso R . . . . .
H353 H 0.7014 -0.1930 0.8544 0.1186 1.0000 Uiso R . . . . .
H371 H 0.4196 0.1960 0.6442 0.0805 0.606(8) Uiso R . P 1 1 .
H372 H 0.4653 0.2699 0.6123 0.0805 0.606(8) Uiso R . P 1 1 .
H373 H 0.4605 0.1079 0.6122 0.0805 0.606(8) Uiso R . P 1 1 .
H381 H 0.4619 0.0659 0.7243 0.1044 0.606(8) Uiso R . P 1 1 .
H382 H 0.5344 0.0455 0.7433 0.1044 0.606(8) Uiso R . P 1 1 .
H383 H 0.5008 -0.0257 0.6917 0.1044 0.606(8) Uiso R . P 1 1 .
H391 H 0.4760 0.3309 0.7245 0.1073 0.606(8) Uiso R . P 1 1 .
H392 H 0.5493 0.3199 0.7408 0.1073 0.606(8) Uiso R . P 1 1 .
H393 H 0.5200 0.3969 0.6892 0.1073 0.606(8) Uiso R . P 1 1 .
H1371 H 0.4340 0.0641 0.6748 0.0729 0.394(8) Uiso R . P 1 2 .
H1372 H 0.4941 -0.0276 0.6757 0.0729 0.394(8) Uiso R . P 1 2 .
H1373 H 0.4655 0.0544 0.6251 0.0729 0.394(8) Uiso R . P 1 2 .
H1381 H 0.4859 0.1866 0.7538 0.0892 0.394(8) Uiso R . P 1 2 .
H1382 H 0.5518 0.2569 0.7562 0.0892 0.394(8) Uiso R . P 1 2 .
H1383 H 0.5460 0.0950 0.7544 0.0892 0.394(8) Uiso R . P 1 2 .
H1391 H 0.4416 0.3265 0.6785 0.0925 0.394(8) Uiso R . P 1 2 .
H1392 H 0.5075 0.3974 0.6818 0.0925 0.394(8) Uiso R . P 1 2 .
H1393 H 0.4733 0.3345 0.6289 0.0925 0.394(8) Uiso R . P 1 2 .
H411 H 0.7081 0.2511 0.3369 0.0853 1.0000 Uiso R . . . . .
H412 H 0.7547 0.3516 0.3718 0.0853 1.0000 Uiso R . . . . .
H413 H 0.7636 0.1909 0.3778 0.0853 1.0000 Uiso R . . . . .
H421 H 0.6325 0.1117 0.3723 0.0859 1.0000 Uiso R . . . . .
H422 H 0.6869 0.0439 0.4122 0.0859 1.0000 Uiso R . . . . .
H423 H 0.6294 0.1112 0.4320 0.0859 1.0000 Uiso R . . . . .
H431 H 0.6170 0.3683 0.3687 0.0792 1.0000 Uiso R . . . . .
H432 H 0.6649 0.4667 0.4034 0.0792 1.0000 Uiso R . . . . .
H433 H 0.6167 0.3801 0.4287 0.0792 1.0000 Uiso R . . . . .
H471 H 1.1411 0.7055 0.6715 0.0985 0.771(8) Uiso R . P 2 1 .
H472 H 1.0974 0.7921 0.6288 0.0985 0.771(8) Uiso R . P 2 1 .
H473 H 1.1023 0.6312 0.6227 0.0985 0.771(8) Uiso R . P 2 1 .
H481 H 1.0900 0.8003 0.7396 0.0967 0.771(8) Uiso R . P 2 1 .
H482 H 1.0468 0.8912 0.6980 0.0967 0.771(8) Uiso R . P 2 1 .
H483 H 1.0167 0.7954 0.7355 0.0967 0.771(8) Uiso R . P 2 1 .
H491 H 1.0937 0.5403 0.7311 0.1321 0.771(8) Uiso R . P 2 1 .
H492 H 1.0202 0.5351 0.7244 0.1321 0.771(8) Uiso R . P 2 1 .
H493 H 1.0542 0.4687 0.6820 0.1321 0.771(8) Uiso R . P 2 1 .
H1471 H 1.1119 0.8294 0.7029 0.0911 0.229(8) Uiso R . P 2 2 .
H1472 H 1.0428 0.8860 0.6933 0.0911 0.229(8) Uiso R . P 2 2 .
H1473 H 1.0800 0.8769 0.6469 0.0911 0.229(8) Uiso R . P 2 2 .
H1481 H 1.0749 0.6437 0.7568 0.0823 0.229(8) Uiso R . P 2 2 .
H1482 H 1.0057 0.7000 0.7455 0.0823 0.229(8) Uiso R . P 2 2 .
H1483 H 1.0205 0.5510 0.7271 0.0823 0.229(8) Uiso R . P 2 2 .
H1491 H 1.1355 0.5858 0.6883 0.0814 0.229(8) Uiso R . P 2 2 .
H1492 H 1.1061 0.6175 0.6301 0.0814 0.229(8) Uiso R . P 2 2 .
H1493 H 1.0837 0.4878 0.6580 0.0814 0.229(8) Uiso R . P 2 2 .
H531 H 0.5491 0.6927 0.4900 0.0686 1.0000 Uiso R . . . . .
H532 H 0.6165 0.7548 0.5078 0.0686 1.0000 Uiso R . . . . .
H533 H 0.6075 0.5941 0.5023 0.0686 1.0000 Uiso R . . . . .
H541 H 0.4945 0.5694 0.5516 0.0678 1.0000 Uiso R . . . . .
H542 H 0.5272 0.5438 0.6094 0.0678 1.0000 Uiso R . . . . .
H543 H 0.5509 0.4656 0.5639 0.0678 1.0000 Uiso R . . . . .
H551 H 0.5112 0.8213 0.5640 0.0734 1.0000 Uiso R . . . . .
H552 H 0.5464 0.8008 0.6215 0.0734 1.0000 Uiso R . . . . .
H553 H 0.5790 0.8819 0.5815 0.0734 1.0000 Uiso R . . . . .
H571 H 0.8854 0.6259 0.7624 0.0681 1.0000 Uiso R . . . . .
H572 H 0.8343 0.7421 0.7496 0.0681 1.0000 Uiso R . . . . .
H573 H 0.8160 0.5972 0.7696 0.0681 1.0000 Uiso R . . . . .
H591 H 0.7510 0.7350 0.4729 0.0924 1.0000 Uiso R . . . . .
H592 H 0.7974 0.8463 0.5017 0.0924 1.0000 Uiso R . . . . .
H593 H 0.8224 0.7305 0.4684 0.0924 1.0000 Uiso R . . . . .
H611 H 0.9262 0.2619 0.6653 0.1105 1.0000 Uiso R . . . . .
H612 H 0.9209 0.1870 0.6113 0.1105 1.0000 Uiso R . . . . .
H613 H 0.8674 0.1694 0.6445 0.1105 1.0000 Uiso R . . . . .
H9011 H 0.9877 0.6042 0.9466 0.1566 1.0000 Uiso R . . . . .
H9012 H 0.9402 0.7091 0.9643 0.1566 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.08011(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S2 . 1.799(4) yes
C1 . C25 . 1.396(6) yes
C1 . C26 . 1.394(6) yes
S2 . C3 . 1.861(5) yes
S2 . O30 . 1.423(4) yes
S2 . O31 . 1.444(4) yes
C3 . C4 . 1.544(6) yes
C3 . C8 . 1.491(6) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.517(7) yes
C4 . C32 . 1.544(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.326(7) yes
C5 . C36 . 1.544(6) yes
C6 . C7 . 1.464(5) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.334(6) yes
C7 . S29 . 1.737(4) yes
C8 . O9 . 1.350(5) yes
O9 . C10 . 1.381(4) yes
C10 . C11 . 1.396(5) yes
C10 . C28 . 1.398(5) yes
C11 . C12 . 1.422(6) yes
C11 . S29 . 1.775(4) yes
C12 . C13 . 1.383(6) yes
C12 . C40 . 1.567(6) yes
C13 . C14 . 1.388(5) yes
C13 . H131 . 0.950 no
C14 . S15 . 1.786(4) yes
C14 . C28 . 1.368(6) yes
S15 . C16 . 1.779(4) yes
S15 . O44 . 1.437(3) yes
S15 . O45 . 1.430(4) yes
C16 . C17 . 1.381(5) yes
C16 . C27 . 1.387(6) yes
C17 . C18 . 1.395(6) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.387(6) yes
C18 . C46 . 1.531(5) yes
C19 . C20 . 1.392(6) yes
C19 . H191 . 0.950 no
C20 . S21 . 1.769(4) yes
C20 . C27 . 1.390(6) yes
S21 . C22 . 1.778(4) yes
S21 . O50 . 1.443(3) yes
S21 . O51 . 1.439(3) yes
C22 . C23 . 1.388(6) yes
C22 . C26 . 1.401(6) yes
C23 . C24 . 1.389(6) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.389(6) yes
C24 . C52 . 1.535(5) yes
C25 . H251 . 0.950 no
C26 . O56 . 1.361(5) yes
C27 . O58 . 1.370(5) yes
C28 . O60 . 1.362(5) yes
S29 . O62 . 1.431(3) yes
S29 . O63 . 1.436(4) yes
C32 . C33 . 1.506(7) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.469(9) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . C35 . 1.502(9) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . C37 . 1.556(5) yes
C36 . C38 . 1.531(5) yes
C36 . C39 . 1.529(5) yes
C36 . C137 . 1.530(5) yes
C36 . C138 . 1.552(5) yes
C36 . C139 . 1.536(5) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C137 . H1371 . 0.950 no
C137 . H1372 . 0.950 no
C137 . H1373 . 0.950 no
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C138 . H1383 . 0.950 no
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C139 . H1393 . 0.950 no
C40 . C41 . 1.541(7) yes
C40 . C42 . 1.538(8) yes
C40 . C43 . 1.537(9) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C46 . C47 . 1.523(4) yes
C46 . C48 . 1.536(4) yes
C46 . C49 . 1.530(5) yes
C46 . C147 . 1.538(5) yes
C46 . C148 . 1.540(5) yes
C46 . C149 . 1.539(5) yes
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C147 . H1471 . 0.950 no
C147 . H1472 . 0.950 no
C147 . H1473 . 0.950 no
C148 . H1481 . 0.950 no
C148 . H1482 . 0.950 no
C148 . H1483 . 0.950 no
C149 . H1491 . 0.950 no
C149 . H1492 . 0.950 no
C149 . H1493 . 0.950 no
C52 . C53 . 1.529(7) yes
C52 . C54 . 1.524(6) yes
C52 . C55 . 1.529(7) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . H533 . 0.950 no
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C54 . H543 . 0.950 no
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
O56 . C57 . 1.421(6) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
O58 . C59 . 1.444(7) yes
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
O60 . C61 . 1.438(7) yes
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C61 . H613 . 0.950 no
C901 . Cl902 . 1.698(12) yes
C901 . Cl903 . 1.780(13) yes
C901 . H9011 . 0.950 no
C901 . H9012 . 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
S2 . C1 . C25 . 113.8(3) yes
S2 . C1 . C26 . 124.2(3) yes
C25 . C1 . C26 . 121.7(4) yes
C1 . S2 . C3 . 110.3(2) yes
C1 . S2 . O30 . 110.0(2) yes
C3 . S2 . O30 . 104.8(3) yes
C1 . S2 . O31 . 105.8(2) yes
C3 . S2 . O31 . 106.7(2) yes
O30 . S2 . O31 . 119.1(3) yes
S2 . C3 . C4 . 113.4(3) yes
S2 . C3 . C8 . 114.9(3) yes
C4 . C3 . C8 . 112.6(4) yes
S2 . C3 . H31 . 104.9 no
C4 . C3 . H31 . 104.9 no
C8 . C3 . H31 . 104.9 no
C3 . C4 . C5 . 113.7(4) yes
C3 . C4 . C32 . 109.5(4) yes
C5 . C4 . C32 . 110.9(4) yes
C3 . C4 . H41 . 107.7 no
C5 . C4 . H41 . 107.7 no
C32 . C4 . H41 . 107.1 no
C4 . C5 . C6 . 118.7(4) yes
C4 . C5 . C36 . 119.2(4) yes
C6 . C5 . C36 . 122.2(4) yes
C5 . C6 . C7 . 121.2(4) yes
C5 . C6 . H61 . 119.5 no
C7 . C6 . H61 . 119.3 no
C6 . C7 . C8 . 121.3(4) yes
C6 . C7 . S29 . 117.0(3) yes
C8 . C7 . S29 . 121.7(3) yes
C3 . C8 . C7 . 121.4(4) yes
C3 . C8 . O9 . 113.1(3) yes
C7 . C8 . O9 . 125.4(4) yes
C8 . O9 . C10 . 121.6(3) yes
O9 . C10 . C11 . 126.9(3) yes
O9 . C10 . C28 . 111.4(3) yes
C11 . C10 . C28 . 121.6(3) yes
C10 . C11 . C12 . 120.6(3) yes
C10 . C11 . S29 . 116.5(3) yes
C12 . C11 . S29 . 122.8(3) yes
C11 . C12 . C13 . 115.9(3) yes
C11 . C12 . C40 . 128.4(3) yes
C13 . C12 . C40 . 115.7(4) yes
C12 . C13 . C14 . 122.7(4) yes
C12 . C13 . H131 . 118.9 no
C14 . C13 . H131 . 118.4 no
C13 . C14 . S15 . 117.0(3) yes
C13 . C14 . C28 . 121.7(3) yes
S15 . C14 . C28 . 121.3(3) yes
C14 . S15 . C16 . 105.29(18) yes
C14 . S15 . O44 . 106.76(18) yes
C16 . S15 . O44 . 109.3(2) yes
C14 . S15 . O45 . 107.9(2) yes
C16 . S15 . O45 . 107.75(19) yes
O44 . S15 . O45 . 119.0(2) yes
S15 . C16 . C17 . 117.6(3) yes
S15 . C16 . C27 . 119.7(3) yes
C17 . C16 . C27 . 122.4(4) yes
C16 . C17 . C18 . 120.5(4) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 119.8 no
C17 . C18 . C19 . 117.7(4) yes
C17 . C18 . C46 . 121.5(4) yes
C19 . C18 . C46 . 120.7(4) yes
C18 . C19 . C20 . 121.2(4) yes
C18 . C19 . H191 . 119.4 no
C20 . C19 . H191 . 119.4 no
C19 . C20 . S21 . 118.5(3) yes
C19 . C20 . C27 . 121.3(4) yes
S21 . C20 . C27 . 119.9(3) yes
C20 . S21 . C22 . 104.19(19) yes
C20 . S21 . O50 . 109.5(2) yes
C22 . S21 . O50 . 107.49(19) yes
C20 . S21 . O51 . 107.97(19) yes
C22 . S21 . O51 . 108.4(2) yes
O50 . S21 . O51 . 118.3(2) yes
S21 . C22 . C23 . 116.4(3) yes
S21 . C22 . C26 . 121.0(3) yes
C23 . C22 . C26 . 122.6(4) yes
C22 . C23 . C24 . 120.5(4) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 118.0(4) yes
C23 . C24 . C52 . 119.2(4) yes
C25 . C24 . C52 . 122.8(4) yes
C1 . C25 . C24 . 121.1(4) yes
C1 . C25 . H251 . 119.5 no
C24 . C25 . H251 . 119.4 no
C22 . C26 . C1 . 116.0(4) yes
C22 . C26 . O56 . 119.2(4) yes
C1 . C26 . O56 . 124.6(4) yes
C20 . C27 . C16 . 116.9(3) yes
C20 . C27 . O58 . 120.6(4) yes
C16 . C27 . O58 . 122.0(4) yes
C10 . C28 . C14 . 117.1(3) yes
C10 . C28 . O60 . 121.8(3) yes
C14 . C28 . O60 . 120.7(3) yes
C11 . S29 . C7 . 103.14(18) yes
C11 . S29 . O62 . 110.09(19) yes
C7 . S29 . O62 . 107.5(2) yes
C11 . S29 . O63 . 109.5(2) yes
C7 . S29 . O63 . 107.2(2) yes
O62 . S29 . O63 . 118.3(2) yes
C4 . C32 . C33 . 113.4(4) yes
C4 . C32 . H321 . 108.2 no
C33 . C32 . H321 . 107.8 no
C4 . C32 . H322 . 109.1 no
C33 . C32 . H322 . 108.8 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 115.3(6) yes
C32 . C33 . H331 . 108.8 no
C34 . C33 . H331 . 108.4 no
C32 . C33 . H332 . 107.4 no
C34 . C33 . H332 . 107.3 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 114.7(7) yes
C33 . C34 . H341 . 107.5 no
C35 . C34 . H341 . 108.2 no
C33 . C34 . H342 . 108.4 no
C35 . C34 . H342 . 108.5 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . H351 . 110.5 no
C34 . C35 . H352 . 109.1 no
H351 . C35 . H352 . 109.5 no
C34 . C35 . H353 . 108.8 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C5 . C36 . C37 . 109.3(4) yes
C5 . C36 . C38 . 112.4(5) yes
C37 . C36 . C38 . 106.3(5) yes
C5 . C36 . C39 . 107.1(4) yes
C37 . C36 . C39 . 108.4(5) yes
C38 . C36 . C39 . 113.2(6) yes
C5 . C36 . C137 . 110.3(6) yes
C5 . C36 . C138 . 110.1(6) yes
C137 . C36 . C138 . 106.2(6) yes
C5 . C36 . C139 . 111.9(6) yes
C137 . C36 . C139 . 113.3(7) yes
C138 . C36 . C139 . 104.8(7) yes
C36 . C37 . H371 . 110.4 no
C36 . C37 . H372 . 108.8 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 109.2 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C36 . C38 . H381 . 109.3 no
C36 . C38 . H382 . 110.1 no
H381 . C38 . H382 . 109.5 no
C36 . C38 . H383 . 109.0 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C36 . C39 . H391 . 109.8 no
C36 . C39 . H392 . 109.4 no
H391 . C39 . H392 . 109.5 no
C36 . C39 . H393 . 109.2 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C36 . C137 . H1371 . 109.1 no
C36 . C137 . H1372 . 110.6 no
H1371 . C137 . H1372 . 109.5 no
C36 . C137 . H1373 . 108.7 no
H1371 . C137 . H1373 . 109.5 no
H1372 . C137 . H1373 . 109.5 no
C36 . C138 . H1381 . 109.2 no
C36 . C138 . H1382 . 110.0 no
H1381 . C138 . H1382 . 109.5 no
C36 . C138 . H1383 . 109.2 no
H1381 . C138 . H1383 . 109.5 no
H1382 . C138 . H1383 . 109.5 no
C36 . C139 . H1391 . 110.0 no
C36 . C139 . H1392 . 108.6 no
H1391 . C139 . H1392 . 109.5 no
C36 . C139 . H1393 . 109.8 no
H1391 . C139 . H1393 . 109.5 no
H1392 . C139 . H1393 . 109.5 no
C12 . C40 . C41 . 109.9(4) yes
C12 . C40 . C42 . 113.7(4) yes
C41 . C40 . C42 . 105.6(5) yes
C12 . C40 . C43 . 109.3(4) yes
C41 . C40 . C43 . 107.8(5) yes
C42 . C40 . C43 . 110.3(5) yes
C40 . C41 . H411 . 110.2 no
C40 . C41 . H412 . 110.1 no
H411 . C41 . H412 . 109.5 no
C40 . C41 . H413 . 108.1 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C40 . C42 . H421 . 109.4 no
C40 . C42 . H422 . 110.2 no
H421 . C42 . H422 . 109.5 no
C40 . C42 . H423 . 108.8 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C40 . C43 . H431 . 110.0 no
C40 . C43 . H432 . 109.3 no
H431 . C43 . H432 . 109.5 no
C40 . C43 . H433 . 109.1 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C18 . C46 . C47 . 109.7(4) yes
C18 . C46 . C48 . 112.1(4) yes
C47 . C46 . C48 . 106.0(5) yes
C18 . C46 . C49 . 109.2(4) yes
C47 . C46 . C49 . 110.2(6) yes
C48 . C46 . C49 . 109.7(6) yes
C18 . C46 . C147 . 107.4(9) yes
C18 . C46 . C148 . 110.5(9) yes
C147 . C46 . C148 . 108.0(9) yes
C18 . C46 . C149 . 114.2(8) yes
C147 . C46 . C149 . 109.2(8) yes
C148 . C46 . C149 . 107.3(8) yes
C46 . C47 . H471 . 109.5 no
C46 . C47 . H472 . 110.3 no
H471 . C47 . H472 . 109.5 no
C46 . C47 . H473 . 108.6 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C46 . C48 . H481 . 108.9 no
C46 . C48 . H482 . 110.2 no
H481 . C48 . H482 . 109.5 no
C46 . C48 . H483 . 109.4 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C46 . C49 . H491 . 111.8 no
C46 . C49 . H492 . 106.9 no
H491 . C49 . H492 . 109.5 no
C46 . C49 . H493 . 109.7 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C46 . C147 . H1471 . 104.6 no
C46 . C147 . H1472 . 104.0 no
H1471 . C147 . H1472 . 109.5 no
C46 . C147 . H1473 . 119.5 no
H1471 . C147 . H1473 . 109.5 no
H1472 . C147 . H1473 . 109.5 no
C46 . C148 . H1481 . 111.2 no
C46 . C148 . H1482 . 115.2 no
H1481 . C148 . H1482 . 109.5 no
C46 . C148 . H1483 . 101.7 no
H1481 . C148 . H1483 . 109.5 no
H1482 . C148 . H1483 . 109.5 no
C46 . C149 . H1491 . 111.0 no
C46 . C149 . H1492 . 103.5 no
H1491 . C149 . H1492 . 109.5 no
C46 . C149 . H1493 . 113.8 no
H1491 . C149 . H1493 . 109.5 no
H1492 . C149 . H1493 . 109.5 no
C24 . C52 . C53 . 109.1(4) yes
C24 . C52 . C54 . 112.2(4) yes
C53 . C52 . C54 . 108.3(4) yes
C24 . C52 . C55 . 108.4(4) yes
C53 . C52 . C55 . 110.2(4) yes
C54 . C52 . C55 . 108.6(4) yes
C52 . C53 . H531 . 109.1 no
C52 . C53 . H532 . 109.7 no
H531 . C53 . H532 . 109.5 no
C52 . C53 . H533 . 109.6 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C52 . C54 . H541 . 109.2 no
C52 . C54 . H542 . 109.8 no
H541 . C54 . H542 . 109.5 no
C52 . C54 . H543 . 109.4 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
C52 . C55 . H551 . 109.2 no
C52 . C55 . H552 . 109.8 no
H551 . C55 . H552 . 109.5 no
C52 . C55 . H553 . 109.4 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C26 . O56 . C57 . 118.3(4) yes
O56 . C57 . H571 . 109.5 no
O56 . C57 . H572 . 109.2 no
H571 . C57 . H572 . 109.5 no
O56 . C57 . H573 . 109.7 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C27 . O58 . C59 . 117.4(4) yes
O58 . C59 . H591 . 110.5 no
O58 . C59 . H592 . 110.1 no
H591 . C59 . H592 . 109.5 no
O58 . C59 . H593 . 107.8 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C28 . O60 . C61 . 116.2(4) yes
O60 . C61 . H611 . 109.6 no
O60 . C61 . H612 . 109.0 no
H611 . C61 . H612 . 109.5 no
O60 . C61 . H613 . 109.8 no
H611 . C61 . H613 . 109.5 no
H612 . C61 . H613 . 109.5 no
Cl902 . C901 . Cl903 . 114.5(7) yes
Cl902 . C901 . H9011 . 108.8 no
Cl903 . C901 . H9011 . 107.7 no
Cl902 . C901 . H9012 . 107.7 no
Cl903 . C901 . H9012 . 108.6 no
H9011 . C901 . H9012 . 109.5 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
C23 . H231 . O63 1_565 168 0.95 2.54 3.477(9) yes
C42 . H423 . O62 . 140 0.95 2.41 3.191(9) yes
C42 . H423 . O63 . 131 0.95 2.35 3.060(9) yes
C43 . H433 . O62 . 142 0.95 2.32 3.125(9) yes
C147 . H1471 . O30 4_756 166 0.95 2.40 3.332(9) yes
C57 . H572 . O51 . 129 0.95 2.45 3.139(9) yes
C59 . H592 . O50 . 128 0.95 2.41 3.080(9) yes
C59 . H593 . O44 . 135 0.95 2.51 3.244(9) yes


