# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2068955'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2021-03-09 deposited with the CCDC.	2021-04-05 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                   9.5371(2)
_cell_length_b                   31.4251(7)
_cell_length_c                   13.4381(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7811(12)
_cell_angle_gamma                90
_cell_volume                     3765.44(16)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2yc '
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            'C42 H50 O4 S2'
_chemical_formula_moiety         'C42 H50 O4 S2'
_chemical_compound_source        .
_chemical_formula_weight         682.98


_cell_measurement_reflns_used    119
_cell_measurement_theta_min      10.40
_cell_measurement_theta_max      44.08
_cell_measurement_temperature    220

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.077
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_max          0.174

_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1463.988
_exptl_absorpt_coefficient_mu    1.590

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2006)'
_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      220
_diffrn_ambient_pressure         101
_diffrn_reflns_number            28037
_diffrn_reflns_av_unetI/netI     0.060
_reflns_number_total             6838
_diffrn_reflns_av_R_equivalents  0.040


_diffrn_reflns_theta_min         2.812
_diffrn_reflns_theta_max         67.982
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        67.982
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -11
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              37
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   2.47
_oxford_diffrn_Wilson_scale      54.32

_atom_sites_solution_primary     other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.43
_refine_diff_density_max         0.64

_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     4
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6838
_oxford_refine_ls_R_factor_ref   0.0797
_refine_ls_R_factor_all          0.0797
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_all         0.1860
_refine_ls_goodness_of_fit_ref   1.0354
_refine_ls_shift/su_max          0.0008060
_refine_ls_shift/su_mean         0.0000367

_oxford_reflns_number_all        6838
_oxford_refine_ls_R_factor_all   0.0797
_oxford_refine_ls_wR_factor_all  0.1860

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5950
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_gt          0.1795


_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) + ( 0.08P)² + 7.50P] 
 ,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 0.8820(4) 0.61082(11) 0.7361(3) 0.0312 1.0000 Uani . . . . . .
S2 S 0.99386(12) 0.57168(3) 0.70760(7) 0.0474 1.0000 Uani . . . . . .
C3 C 0.9844(4) 0.60208(12) 0.5853(3) 0.0392 1.0000 Uani . . . . . .
C4 C 1.1396(4) 0.60587(12) 0.5843(3) 0.0389 1.0000 Uani . . . . . .
C5 C 1.1831(3) 0.58434(10) 0.5145(3) 0.0304 1.0000 Uani . . . . . .
C6 C 1.0719(4) 0.56056(11) 0.4301(3) 0.0354 1.0000 Uani . . . . . .
C7 C 0.9251(4) 0.55824(11) 0.4144(3) 0.0350 1.0000 Uani . . . . . .
C8 C 0.8158(4) 0.53724(10) 0.3164(3) 0.0361 1.0000 Uani . . . . . .
C9 C 0.6757(4) 0.56408(10) 0.2554(3) 0.0315 1.0000 Uani . . . . . .
C10 C 0.5394(4) 0.54443(11) 0.2042(3) 0.0379 1.0000 Uani . . . . . .
C11 C 0.4072(4) 0.56659(11) 0.1513(3) 0.0376 1.0000 Uani . . . . . .
C12 C 0.4155(4) 0.61041(11) 0.1533(3) 0.0315 1.0000 Uani . . . . . .
C13 C 0.5510(3) 0.63150(10) 0.2026(2) 0.0262 1.0000 Uani . . . . . .
S14 S 0.55545(9) 0.68816(2) 0.19892(6) 0.0313 1.0000 Uani . . . . . .
C15 C 0.5274(3) 0.70244(9) 0.3188(2) 0.0237 1.0000 Uani . . . . . .
C16 C 0.3853(3) 0.71364(9) 0.3156(2) 0.0278 1.0000 Uani . . . . . .
C17 C 0.3570(3) 0.72566(9) 0.4061(2) 0.0257 1.0000 Uani . . . . . .
C18 C 0.4795(3) 0.72650(9) 0.5011(2) 0.0245 1.0000 Uani . . . . . .
C19 C 0.6253(3) 0.71613(9) 0.5080(2) 0.0225 1.0000 Uani . . . . . .
C20 C 0.7570(3) 0.72081(10) 0.6137(2) 0.0267 1.0000 Uani . . . . . .
C21 C 0.7813(3) 0.68128(9) 0.6842(2) 0.0243 1.0000 Uani . . . . . .
C22 C 0.7276(3) 0.67964(10) 0.7676(2) 0.0292 1.0000 Uani . . . . . .
C23 C 0.7473(4) 0.64484(11) 0.8352(3) 0.0316 1.0000 Uani . . . . . .
C24 C 0.8251(4) 0.60982(11) 0.8176(3) 0.0323 1.0000 Uani . . . . . .
C25 C 0.8602(3) 0.64582(10) 0.6708(2) 0.0277 1.0000 Uani . . . . . .
C26 C 0.6479(3) 0.70411(9) 0.4151(2) 0.0236 1.0000 Uani . . . . . .
C27 C 0.6822(3) 0.60838(10) 0.2504(2) 0.0286 1.0000 Uani . . . . . .
C28 C 0.8706(4) 0.57928(12) 0.4902(3) 0.0365 1.0000 Uani . . . . . .
O29 O 0.9281(3) 0.64469(8) 0.59588(18) 0.0361 1.0000 Uani . . . . . .
O30 O 0.7884(2) 0.69469(8) 0.41508(18) 0.0329 1.0000 Uani D . . . . .
O31 O 0.8183(3) 0.62752(8) 0.2926(2) 0.0393 1.0000 Uani D . . . . .
O32 O 0.7384(3) 0.57970(11) 0.4820(2) 0.0569 1.0000 Uani . . . . . .
C33 C 1.3443(4) 0.58490(11) 0.5157(3) 0.0350 1.0000 Uani . . . . . .
C34 C 1.4467(4) 0.61226(17) 0.6056(4) 0.0643 1.0000 Uani . . . . . .
C35 C 1.4036(5) 0.53998(14) 0.5283(4) 0.0618 1.0000 Uani . . . . . .
C36 C 1.3461(5) 0.60374(16) 0.4113(4) 0.0614 1.0000 Uani . . . . . .
C37 C 0.2612(5) 0.54234(14) 0.0930(4) 0.0601 1.0000 Uani . . . . . .
C38 C 0.1264(5) 0.57178(18) 0.0589(7) 0.1180 1.0000 Uani . . . . . .
C39 C 0.2761(7) 0.52044(19) -0.0047(4) 0.0869 1.0000 Uani . . . . . .
C40 C 0.2336(5) 0.50879(16) 0.1661(5) 0.0749 1.0000 Uani . . . . . .
C41 C 0.1994(3) 0.73942(11) 0.4002(3) 0.0354 1.0000 Uani . . . . . .
C42 C 0.1805(6) 0.78631(17) 0.3753(8) 0.1309 1.0000 Uani . . . . . .
C43 C 0.1761(5) 0.7311(2) 0.5043(4) 0.0893 1.0000 Uani . . . . . .
C44 C 0.0777(4) 0.7154(2) 0.3140(4) 0.0750 1.0000 Uani . . . . . .
C45 C 0.6908(4) 0.64577(12) 0.9289(3) 0.0420 1.0000 Uani . . . . . .
C46 C 0.5399(5) 0.66739(16) 0.8987(4) 0.0584 1.0000 Uani . . . . . .
C47 C 0.8055(6) 0.67135(19) 1.0191(3) 0.0704 1.0000 Uani . . . . . .
C48 C 0.6775(7) 0.60125(15) 0.9684(4) 0.0683 1.0000 Uani . . . . . .
H81 H 0.8659 0.5299 0.2699 0.0431 1.0000 Uiso R . . . . .
H82 H 0.7808 0.5125 0.3415 0.0433 1.0000 Uiso R . . . . .
H202 H 0.7380 0.7440 0.6504 0.0325 1.0000 Uiso R . . . . .
H201 H 0.8432 0.7262 0.5986 0.0324 1.0000 Uiso R . . . . .
H161 H 0.3066 0.7126 0.2520 0.0331 1.0000 Uiso R . . . . .
H181 H 0.4656 0.7345 0.5637 0.0284 1.0000 Uiso R . . . . .
H421 H 0.0810 0.7944 0.3674 0.1937 1.0000 Uiso R . . . . .
H423 H 0.2486 0.8024 0.4318 0.1940 1.0000 Uiso R . . . . .
H422 H 0.1962 0.7921 0.3102 0.1939 1.0000 Uiso R . . . . .
H431 H 0.0776 0.7396 0.4986 0.1326 1.0000 Uiso R . . . . .
H433 H 0.2478 0.7469 0.5601 0.1330 1.0000 Uiso R . . . . .
H432 H 0.1901 0.7016 0.5200 0.1330 1.0000 Uiso R . . . . .
H441 H -0.0191 0.7243 0.3129 0.1115 1.0000 Uiso R . . . . .
H443 H 0.0873 0.7207 0.2468 0.1121 1.0000 Uiso R . . . . .
H442 H 0.0900 0.6857 0.3294 0.1122 1.0000 Uiso R . . . . .
H221 H 0.6765 0.7034 0.7784 0.0347 1.0000 Uiso R . . . . .
H241 H 0.8386 0.5857 0.8601 0.0388 1.0000 Uiso R . . . . .
H481 H 0.6339 0.6030 1.0221 0.1028 1.0000 Uiso R . . . . .
H483 H 0.7744 0.5878 0.9960 0.1029 1.0000 Uiso R . . . . .
H482 H 0.6127 0.5849 0.9102 0.1030 1.0000 Uiso R . . . . .
H462 H 0.5074 0.6673 0.9589 0.0876 1.0000 Uiso R . . . . .
H461 H 0.5426 0.6963 0.8750 0.0877 1.0000 Uiso R . . . . .
H463 H 0.4686 0.6509 0.8420 0.0878 1.0000 Uiso R . . . . .
H472 H 0.7753 0.6716 1.0800 0.1057 1.0000 Uiso R . . . . .
H471 H 0.8133 0.7002 0.9958 0.1059 1.0000 Uiso R . . . . .
H473 H 0.9031 0.6583 1.0381 0.1061 1.0000 Uiso R . . . . .
H41 H 1.2072 0.6238 0.6351 0.0477 1.0000 Uiso R . . . . .
H61 H 1.1063 0.5461 0.3807 0.0422 1.0000 Uiso R . . . . .
H341 H 1.5479 0.6108 0.6043 0.0960 1.0000 Uiso R . . . . .
H343 H 1.4118 0.6417 0.5982 0.0961 1.0000 Uiso R . . . . .
H342 H 1.4454 0.6011 0.6722 0.0959 1.0000 Uiso R . . . . .
H363 H 1.4464 0.6020 0.4096 0.0921 1.0000 Uiso R . . . . .
H362 H 1.3101 0.6328 0.4030 0.0925 1.0000 Uiso R . . . . .
H361 H 1.2796 0.5870 0.3540 0.0919 1.0000 Uiso R . . . . .
H353 H 1.5036 0.5407 0.5249 0.0928 1.0000 Uiso R . . . . .
H352 H 1.4086 0.5302 0.5987 0.0930 1.0000 Uiso R . . . . .
H351 H 1.3327 0.5220 0.4728 0.0930 1.0000 Uiso R . . . . .
H101 H 0.5355 0.5144 0.2048 0.0447 1.0000 Uiso R . . . . .
H121 H 0.3298 0.6265 0.1204 0.0371 1.0000 Uiso R . . . . .
H401 H 0.1403 0.4941 0.1285 0.1119 1.0000 Uiso R . . . . .
H402 H 0.2252 0.5229 0.2282 0.1123 1.0000 Uiso R . . . . .
H403 H 0.3153 0.4882 0.1889 0.1118 1.0000 Uiso R . . . . .
H391 H 0.1899 0.5033 -0.0391 0.1299 1.0000 Uiso R . . . . .
H393 H 0.2845 0.5418 -0.0539 0.1297 1.0000 Uiso R . . . . .
H392 H 0.3643 0.5025 0.0156 0.1297 1.0000 Uiso R . . . . .
H381 H 0.0366 0.5555 0.0306 0.1767 1.0000 Uiso R . . . . .
H383 H 0.1340 0.5906 0.0043 0.1767 1.0000 Uiso R . . . . .
H382 H 0.1241 0.5878 0.1191 0.1767 1.0000 Uiso R . . . . .
H301 H 0.832(4) 0.6824(13) 0.470(2) 0.049(2) 1.0000 Uiso D . . . . .
H311 H 0.805(5) 0.6516(8) 0.310(4) 0.059(2) 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14444(10)
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 . 1.758(3) yes
C1 . C24 . 1.384(4) yes
C1 . C25 . 1.376(5) yes
S2 . C3 . 1.875(4) yes
C3 . C4 . 1.490(5) yes
C3 . C28 . 1.530(5) yes
C3 . O29 . 1.468(4) yes
C4 . C5 . 1.336(5) yes
C4 . H41 . 0.941 no
C5 . C6 . 1.455(5) yes
C5 . C33 . 1.531(4) yes
C6 . C7 . 1.341(5) yes
C6 . H61 . 0.954 no
C7 . C8 . 1.510(5) yes
C7 . C28 . 1.456(5) yes
C8 . C9 . 1.546(4) yes
C8 . H81 . 0.941 no
C8 . H82 . 0.954 no
C9 . C10 . 1.382(5) yes
C9 . C27 . 1.396(5) yes
C10 . C11 . 1.395(5) yes
C10 . H101 . 0.944 no
C11 . C12 . 1.379(5) yes
C11 . C37 . 1.536(5) yes
C12 . C13 . 1.393(4) yes
C12 . H121 . 0.929 no
C13 . S14 . 1.782(3) yes
C13 . C27 . 1.392(4) yes
S14 . C15 . 1.781(3) yes
C15 . C16 . 1.386(4) yes
C15 . C26 . 1.394(4) yes
C16 . C17 . 1.388(4) yes
C16 . H161 . 0.916 no
C17 . C18 . 1.392(4) yes
C17 . C41 . 1.540(4) yes
C18 . C19 . 1.400(4) yes
C18 . H181 . 0.930 no
C19 . C20 . 1.533(4) yes
C19 . C26 . 1.393(4) yes
C20 . C21 . 1.529(4) yes
C20 . H202 . 0.933 no
C20 . H201 . 0.930 no
C21 . C22 . 1.389(4) yes
C21 . C25 . 1.391(4) yes
C22 . C23 . 1.391(5) yes
C22 . H221 . 0.930 no
C23 . C24 . 1.394(4) yes
C23 . C45 . 1.536(4) yes
C24 . H241 . 0.929 no
C25 . O29 . 1.377(4) yes
C26 . O30 . 1.373(4) yes
C27 . O31 . 1.358(4) yes
C28 . O32 . 1.226(4) yes
O30 . H301 . 0.805(18) no
O31 . H311 . 0.816(19) no
C33 . C34 . 1.521(5) yes
C33 . C35 . 1.508(5) yes
C33 . C36 . 1.529(6) yes
C34 . H341 . 0.972 no
C34 . H343 . 0.978 no
C34 . H342 . 0.967 no
C35 . H353 . 0.972 no
C35 . H352 . 0.978 no
C35 . H351 . 0.987 no
C36 . H363 . 0.966 no
C36 . H362 . 0.968 no
C36 . H361 . 0.963 no
C37 . C38 . 1.517(6) yes
C37 . C39 . 1.533(7) yes
C37 . C40 . 1.527(7) yes
C38 . H381 . 0.952 no
C38 . H383 . 0.966 no
C38 . H382 . 0.959 no
C39 . H391 . 0.954 no
C39 . H393 . 0.964 no
C39 . H392 . 0.968 no
C40 . H401 . 0.970 no
C40 . H402 . 0.973 no
C40 . H403 . 0.975 no
C41 . C42 . 1.508(6) yes
C41 . C43 . 1.515(6) yes
C41 . C44 . 1.518(5) yes
C42 . H421 . 0.952 no
C42 . H423 . 0.950 no
C42 . H422 . 0.956 no
C43 . H431 . 0.953 no
C43 . H433 . 0.955 no
C43 . H432 . 0.950 no
C44 . H441 . 0.960 no
C44 . H443 . 0.954 no
C44 . H442 . 0.955 no
C45 . C46 . 1.511(5) yes
C45 . C47 . 1.540(6) yes
C45 . C48 . 1.518(6) yes
C46 . H462 . 0.963 no
C46 . H461 . 0.965 no
C46 . H463 . 0.971 no
C47 . H472 . 0.960 no
C47 . H471 . 0.970 no
C47 . H473 . 0.965 no
C48 . H481 . 0.954 no
C48 . H483 . 0.963 no
C48 . H482 . 0.955 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C24 . 126.5(3) yes
S2 . C1 . C25 . 112.7(2) yes
C24 . C1 . C25 . 120.7(3) yes
C1 . S2 . C3 . 89.45(15) yes
S2 . C3 . C4 . 108.0(2) yes
S2 . C3 . C28 . 107.0(3) yes
C4 . C3 . C28 . 116.3(3) yes
S2 . C3 . O29 . 106.6(2) yes
C4 . C3 . O29 . 109.1(3) yes
C28 . C3 . O29 . 109.4(3) yes
C3 . C4 . C5 . 121.5(3) yes
C3 . C4 . H41 . 117.9 no
C5 . C4 . H41 . 120.6 no
C4 . C5 . C6 . 119.0(3) yes
C4 . C5 . C33 . 123.2(3) yes
C6 . C5 . C33 . 117.8(3) yes
C5 . C6 . C7 . 125.6(3) yes
C5 . C6 . H61 . 116.8 no
C7 . C6 . H61 . 117.5 no
C6 . C7 . C8 . 121.3(3) yes
C6 . C7 . C28 . 118.5(3) yes
C8 . C7 . C28 . 120.0(3) yes
C7 . C8 . C9 . 115.0(3) yes
C7 . C8 . H81 . 109.2 no
C9 . C8 . H81 . 109.1 no
C7 . C8 . H82 . 105.6 no
C9 . C8 . H82 . 106.7 no
H81 . C8 . H82 . 111.1 no
C8 . C9 . C10 . 120.2(3) yes
C8 . C9 . C27 . 121.6(3) yes
C10 . C9 . C27 . 118.1(3) yes
C9 . C10 . C11 . 123.5(3) yes
C9 . C10 . H101 . 118.4 no
C11 . C10 . H101 . 118.1 no
C10 . C11 . C12 . 116.9(3) yes
C10 . C11 . C37 . 120.3(3) yes
C12 . C11 . C37 . 122.8(3) yes
C11 . C12 . C13 . 121.5(3) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 118.6 no
C12 . C13 . S14 . 119.3(2) yes
C12 . C13 . C27 . 120.1(3) yes
S14 . C13 . C27 . 120.5(2) yes
C13 . S14 . C15 . 102.33(14) yes
S14 . C15 . C16 . 119.7(2) yes
S14 . C15 . C26 . 120.7(2) yes
C16 . C15 . C26 . 119.6(3) yes
C15 . C16 . C17 . 122.3(3) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 118.5 no
C16 . C17 . C18 . 116.7(3) yes
C16 . C17 . C41 . 121.4(3) yes
C18 . C17 . C41 . 121.9(3) yes
C17 . C18 . C19 . 123.2(3) yes
C17 . C18 . H181 . 119.5 no
C19 . C18 . H181 . 117.4 no
C18 . C19 . C20 . 120.5(3) yes
C18 . C19 . C26 . 118.0(3) yes
C20 . C19 . C26 . 121.4(3) yes
C19 . C20 . C21 . 113.0(3) yes
C19 . C20 . H202 . 108.4 no
C21 . C20 . H202 . 108.9 no
C19 . C20 . H201 . 108.2 no
C21 . C20 . H201 . 109.3 no
H202 . C20 . H201 . 109.0 no
C20 . C21 . C22 . 120.8(3) yes
C20 . C21 . C25 . 122.8(3) yes
C22 . C21 . C25 . 116.4(3) yes
C21 . C22 . C23 . 123.6(3) yes
C21 . C22 . H221 . 117.3 no
C23 . C22 . H221 . 119.1 no
C22 . C23 . C24 . 117.8(3) yes
C22 . C23 . C45 . 121.0(3) yes
C24 . C23 . C45 . 121.1(3) yes
C23 . C24 . C1 . 119.9(3) yes
C23 . C24 . H241 . 120.3 no
C1 . C24 . H241 . 119.8 no
C21 . C25 . C1 . 121.6(3) yes
C21 . C25 . O29 . 122.1(3) yes
C1 . C25 . O29 . 116.2(3) yes
C15 . C26 . C19 . 120.3(3) yes
C15 . C26 . O30 . 118.4(3) yes
C19 . C26 . O30 . 121.3(3) yes
C9 . C27 . C13 . 119.6(3) yes
C9 . C27 . O31 . 118.3(3) yes
C13 . C27 . O31 . 122.1(3) yes
C3 . C28 . C7 . 118.3(3) yes
C3 . C28 . O32 . 118.2(3) yes
C7 . C28 . O32 . 123.6(3) yes
C3 . O29 . C25 . 112.2(2) yes
C26 . O30 . H301 . 107(3) no
C27 . O31 . H311 . 108(3) no
C5 . C33 . C34 . 112.0(3) yes
C5 . C33 . C35 . 109.0(3) yes
C34 . C33 . C35 . 109.3(4) yes
C5 . C33 . C36 . 109.4(3) yes
C34 . C33 . C36 . 107.2(4) yes
C35 . C33 . C36 . 109.9(4) yes
C33 . C34 . H341 . 108.7 no
C33 . C34 . H343 . 110.9 no
H341 . C34 . H343 . 110.4 no
C33 . C34 . H342 . 108.3 no
H341 . C34 . H342 . 109.8 no
H343 . C34 . H342 . 108.8 no
C33 . C35 . H353 . 108.0 no
C33 . C35 . H352 . 106.8 no
H353 . C35 . H352 . 109.9 no
C33 . C35 . H351 . 108.7 no
H353 . C35 . H351 . 113.4 no
H352 . C35 . H351 . 109.7 no
C33 . C36 . H363 . 109.5 no
C33 . C36 . H362 . 110.7 no
H363 . C36 . H362 . 111.4 no
C33 . C36 . H361 . 107.7 no
H363 . C36 . H361 . 109.0 no
H362 . C36 . H361 . 108.5 no
C11 . C37 . C38 . 111.7(4) yes
C11 . C37 . C39 . 108.5(4) yes
C38 . C37 . C39 . 110.0(5) yes
C11 . C37 . C40 . 110.3(4) yes
C38 . C37 . C40 . 107.1(5) yes
C39 . C37 . C40 . 109.3(4) yes
C37 . C38 . H381 . 109.8 no
C37 . C38 . H383 . 108.6 no
H381 . C38 . H383 . 108.9 no
C37 . C38 . H382 . 109.6 no
H381 . C38 . H382 . 109.4 no
H383 . C38 . H382 . 110.5 no
C37 . C39 . H391 . 110.0 no
C37 . C39 . H393 . 109.2 no
H391 . C39 . H393 . 109.1 no
C37 . C39 . H392 . 110.8 no
H391 . C39 . H392 . 108.8 no
H393 . C39 . H392 . 108.9 no
C37 . C40 . H401 . 109.2 no
C37 . C40 . H402 . 108.9 no
H401 . C40 . H402 . 108.9 no
C37 . C40 . H403 . 111.1 no
H401 . C40 . H403 . 109.3 no
H402 . C40 . H403 . 109.5 no
C17 . C41 . C42 . 108.9(3) yes
C17 . C41 . C43 . 111.4(3) yes
C42 . C41 . C43 . 109.1(5) yes
C17 . C41 . C44 . 111.6(3) yes
C42 . C41 . C44 . 108.6(5) yes
C43 . C41 . C44 . 107.3(4) yes
C41 . C42 . H421 . 108.8 no
C41 . C42 . H423 . 110.5 no
H421 . C42 . H423 . 108.6 no
C41 . C42 . H422 . 110.0 no
H421 . C42 . H422 . 108.7 no
H423 . C42 . H422 . 110.2 no
C41 . C43 . H431 . 109.9 no
C41 . C43 . H433 . 109.7 no
H431 . C43 . H433 . 109.2 no
C41 . C43 . H432 . 108.5 no
H431 . C43 . H432 . 110.4 no
H433 . C43 . H432 . 109.1 no
C41 . C44 . H441 . 109.7 no
C41 . C44 . H443 . 109.3 no
H441 . C44 . H443 . 110.4 no
C41 . C44 . H442 . 108.6 no
H441 . C44 . H442 . 109.4 no
H443 . C44 . H442 . 109.4 no
C23 . C45 . C46 . 111.5(3) yes
C23 . C45 . C47 . 107.3(3) yes
C46 . C45 . C47 . 108.6(4) yes
C23 . C45 . C48 . 111.5(3) yes
C46 . C45 . C48 . 108.6(4) yes
C47 . C45 . C48 . 109.3(4) yes
C45 . C46 . H462 . 109.4 no
C45 . C46 . H461 . 112.1 no
H462 . C46 . H461 . 109.6 no
C45 . C46 . H463 . 107.8 no
H462 . C46 . H463 . 108.2 no
H461 . C46 . H463 . 109.5 no
C45 . C47 . H472 . 109.4 no
C45 . C47 . H471 . 110.4 no
H472 . C47 . H471 . 110.2 no
C45 . C47 . H473 . 109.6 no
H472 . C47 . H473 . 109.4 no
H471 . C47 . H473 . 107.8 no
C45 . C48 . H481 . 109.0 no
C45 . C48 . H483 . 110.6 no
H481 . C48 . H483 . 110.4 no
C45 . C48 . H482 . 108.6 no
H481 . C48 . H482 . 108.7 no
H483 . C48 . H482 . 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
O30 . H301 . O29 . 172(4) 0.805(18) 2.00(2) 2.802(6) yes
O31 . H311 . O30 . 153(5) 0.816(19) 2.00(3) 2.753(6) 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_7B12alt
_database_code_depnum_ccdc_archive 'CCDC 2068959'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2021-03-09 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

_cell_length_a                   14.1940(5)
_cell_length_b                   12.1754(4)
_cell_length_c                   10.6117(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.5237(15)
_cell_angle_gamma                90
_cell_volume                     1832.11(11)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

_chemical_formula_sum            'C42 H48 O4 S2'
_chemical_formula_moiety         'C42 H48 O4 S2'
_chemical_compound_source        .
_chemical_formula_weight         680.97


_cell_measurement_reflns_used    117
_cell_measurement_theta_min      10.80
_cell_measurement_theta_max      56.20
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.081
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_max          0.139

_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    1.633

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            31721
_diffrn_reflns_av_unetI/netI     0.088
_reflns_number_total             3595
_diffrn_reflns_av_R_equivalents  0.047

_diffrn_reflns_theta_min         3.116
_diffrn_reflns_theta_max         72.057
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        72.057
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   1.99
_oxford_diffrn_Wilson_scale      27.96

_atom_sites_solution_primary     other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.31
_refine_diff_density_max         0.36

_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3595
_oxford_refine_ls_R_factor_ref   0.0448
_refine_ls_R_factor_all          0.0448
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_all         0.1077
_refine_ls_goodness_of_fit_ref   0.9929
_refine_ls_shift/su_max          0.0004765
_refine_ls_shift/su_mean         0.0000534

_oxford_reflns_number_all        3595
_oxford_refine_ls_R_factor_all   0.0448
_oxford_refine_ls_wR_factor_all  0.1077

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3147
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_gt          0.1041


_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 + 0.83P] 
 ,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 0.85231(11) 0.42740(13) 1.13134(15) 0.0232 1.0000 Uani . . . . . .
S2 S 0.78289(3) 0.54582(3) 1.15954(4) 0.0253 1.0000 Uani . . . . . .
C3 C 0.76439(11) 0.59785(13) 1.00384(16) 0.0227 1.0000 Uani . . . . . .
C4 C 0.67286(11) 0.60819(13) 0.94971(17) 0.0255 1.0000 Uani . . . . . .
C5 C 0.65491(11) 0.65411(14) 0.83091(17) 0.0260 1.0000 Uani . . . . . .
C6 C 0.73249(11) 0.68802(13) 0.76282(17) 0.0257 1.0000 Uani . . . . . .
C7 C 0.82315(11) 0.67720(13) 0.81382(16) 0.0239 1.0000 Uani . . . . . .
C8 C 0.83785(10) 0.63463(13) 0.93386(16) 0.0229 1.0000 Uani . . . . . .
O9 O 0.93042(7) 0.63288(10) 0.97561(11) 0.0277 1.0000 Uani . . . . . .
C10 C 0.98771(11) 0.67233(14) 0.87189(17) 0.0264 1.0000 Uani . . . . . .
C11 C 1.04397(12) 0.76893(14) 0.91888(17) 0.0281 1.0000 Uani . . . . . .
C12 C 1.13822(11) 0.76861(14) 0.93121(16) 0.0249 1.0000 Uani . . . . . .
C13 C 1.18859(11) 0.66629(14) 0.90885(16) 0.0264 1.0000 Uani . . . . . .
C14 C 1.04561(11) 0.57031(14) 0.83647(16) 0.0250 1.0000 Uani . . . . . .
C15 C 0.91721(11) 0.70569(15) 0.76143(17) 0.0271 1.0000 Uani . . . . . .
O16 O 1.00602(9) 0.49372(10) 0.78346(13) 0.0361 1.0000 Uani . . . . . .
C17 C 0.55464(11) 0.66957(16) 0.77345(19) 0.0327 1.0000 Uani . . . . . .
C18 C 0.54642(14) 0.6165(2) 0.6424(2) 0.0513 1.0000 Uani . . . . . .
C19 C 0.47991(13) 0.6189(2) 0.8547(2) 0.0499 1.0000 Uani . . . . . .
C20 C 0.53421(14) 0.79285(18) 0.7612(2) 0.0475 1.0000 Uani . . . . . .
C21 C 1.19776(12) 0.87071(15) 0.96019(19) 0.0326 1.0000 Uani . . . . . .
C22 C 1.13799(14) 0.96928(16) 0.9948(2) 0.0406 1.0000 Uani . . . . . .
C23 C 1.24806(18) 0.89884(19) 0.8382(3) 0.0556 1.0000 Uani . . . . . .
C24 C 1.26979(16) 0.8482(2) 1.0685(2) 0.0553 1.0000 Uani . . . . . .
H41 H 0.6236 0.5815 0.9962 0.0308 1.0000 Uiso R . . . . .
H61 H 0.7229 0.7186 0.6853 0.0305 1.0000 Uiso R . . . . .
H111 H 1.0093 0.8353 0.9411 0.0340 1.0000 Uiso R . . . . .
H131 H 1.2539 0.6631 0.9280 0.0317 1.0000 Uiso R . . . . .
H152 H 0.9197 0.7820 0.7382 0.0323 1.0000 Uiso R . . . . .
H151 H 0.9290 0.6602 0.6879 0.0326 1.0000 Uiso R . . . . .
H183 H 0.4814 0.6292 0.6099 0.0751 1.0000 Uiso R . . . . .
H182 H 0.5906 0.6512 0.5860 0.0768 1.0000 Uiso R . . . . .
H181 H 0.5604 0.5375 0.6521 0.0763 1.0000 Uiso R . . . . .
H193 H 0.4197 0.6282 0.8158 0.0758 1.0000 Uiso R . . . . .
H192 H 0.4810 0.6521 0.9393 0.0753 1.0000 Uiso R . . . . .
H191 H 0.4883 0.5435 0.8640 0.0765 1.0000 Uiso R . . . . .
H203 H 0.4695 0.8076 0.7284 0.0703 1.0000 Uiso R . . . . .
H202 H 0.5420 0.8212 0.8462 0.0706 1.0000 Uiso R . . . . .
H201 H 0.5821 0.8270 0.7147 0.0705 1.0000 Uiso R . . . . .
H223 H 1.1797 1.0293 1.0109 0.0611 1.0000 Uiso R . . . . .
H222 H 1.1051 0.9527 1.0663 0.0613 1.0000 Uiso R . . . . .
H221 H 1.0939 0.9875 0.9271 0.0615 1.0000 Uiso R . . . . .
H233 H 1.2873 0.9658 0.8490 0.0821 1.0000 Uiso R . . . . .
H232 H 1.2881 0.8379 0.8187 0.0811 1.0000 Uiso R . . . . .
H231 H 1.2035 0.9119 0.7657 0.0820 1.0000 Uiso R . . . . .
H243 H 1.3037 0.9128 1.0835 0.0837 1.0000 Uiso R . . . . .
H242 H 1.3133 0.7937 1.0397 0.0825 1.0000 Uiso R . . . . .
H241 H 1.2377 0.8214 1.1437 0.0847 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.19772(15)
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 . C14 2_767 1.474(2) yes
C1 . C13 2_767 1.341(2) yes
C1 . S2 . 1.7791(16) yes
S2 . C3 . 1.7782(17) yes
C3 . C4 . 1.403(2) yes
C3 . C8 . 1.381(2) yes
C4 . C5 . 1.392(2) yes
C4 . H41 . 0.932 no
C5 . C6 . 1.405(2) yes
C5 . C17 . 1.535(2) yes
C6 . C7 . 1.380(2) yes
C6 . H61 . 0.907 no
C7 . C8 . 1.383(2) yes
C7 . C15 . 1.509(2) yes
C8 . O9 . 1.3681(18) yes
O9 . C10 . 1.477(2) yes
C10 . C11 . 1.495(2) yes
C10 . C14 . 1.545(2) yes
C10 . C15 . 1.561(2) yes
C11 . C12 . 1.338(2) yes
C11 . H111 . 0.980 no
C12 . C13 . 1.461(2) yes
C12 . C21 . 1.527(2) yes
C13 . H131 . 0.942 no
C14 . O16 . 1.214(2) yes
C15 . H152 . 0.962 no
C15 . H151 . 0.977 no
C17 . C18 . 1.533(3) yes
C17 . C19 . 1.526(3) yes
C17 . C20 . 1.533(3) yes
C18 . H183 . 0.983 no
C18 . H182 . 0.981 no
C18 . H181 . 0.987 no
C19 . H193 . 0.940 no
C19 . H192 . 0.984 no
C19 . H191 . 0.930 no
C20 . H203 . 0.984 no
C20 . H202 . 0.967 no
C20 . H201 . 0.953 no
C21 . C22 . 1.524(3) yes
C21 . C23 . 1.544(3) yes
C21 . C24 . 1.529(3) yes
C22 . H223 . 0.951 no
C22 . H222 . 0.930 no
C22 . H221 . 0.957 no
C23 . H233 . 0.991 no
C23 . H232 . 0.962 no
C23 . H231 . 0.986 no
C24 . H243 . 0.932 no
C24 . H242 . 0.965 no
C24 . H241 . 0.991 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
C14 2_767 C1 . C13 2_767 119.81(15) yes
C14 2_767 C1 . S2 . 119.45(12) yes
C13 2_767 C1 . S2 . 120.51(12) yes
C1 . S2 . C3 . 101.11(8) yes
S2 . C3 . C4 . 120.57(12) yes
S2 . C3 . C8 . 122.07(12) yes
C4 . C3 . C8 . 117.28(15) yes
C3 . C4 . C5 . 122.41(15) yes
C3 . C4 . H41 . 117.1 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . C6 . 117.86(14) yes
C4 . C5 . C17 . 122.57(15) yes
C6 . C5 . C17 . 119.57(15) yes
C5 . C6 . C7 . 120.56(16) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 119.6 no
C6 . C7 . C8 . 119.83(15) yes
C6 . C7 . C15 . 131.17(16) yes
C8 . C7 . C15 . 109.00(14) yes
C7 . C8 . C3 . 122.01(14) yes
C7 . C8 . O9 . 114.08(14) yes
C3 . C8 . O9 . 123.91(15) yes
C8 . O9 . C10 . 107.82(12) yes
O9 . C10 . C11 . 108.10(14) yes
O9 . C10 . C14 . 103.66(12) yes
C11 . C10 . C14 . 115.58(13) yes
O9 . C10 . C15 . 106.76(12) yes
C11 . C10 . C15 . 111.17(14) yes
C14 . C10 . C15 . 110.90(14) yes
C10 . C11 . C12 . 123.18(15) yes
C10 . C11 . H111 . 117.5 no
C12 . C11 . H111 . 119.3 no
C11 . C12 . C13 . 118.74(15) yes
C11 . C12 . C21 . 124.01(15) yes
C13 . C12 . C21 . 117.16(14) yes
C12 . C13 . C1 2_767 124.67(14) yes
C12 . C13 . H131 . 119.0 no
C1 2_767 C13 . H131 . 116.3 no
C10 . C14 . C1 2_767 117.15(14) yes
C10 . C14 . O16 . 119.34(14) yes
C1 2_767 C14 . O16 . 123.50(16) yes
C10 . C15 . C7 . 102.23(13) yes
C10 . C15 . H152 . 114.5 no
C7 . C15 . H152 . 111.1 no
C10 . C15 . H151 . 109.0 no
C7 . C15 . H151 . 110.5 no
H152 . C15 . H151 . 109.4 no
C5 . C17 . C18 . 109.93(15) yes
C5 . C17 . C19 . 112.41(15) yes
C18 . C17 . C19 . 108.34(17) yes
C5 . C17 . C20 . 108.80(15) yes
C18 . C17 . C20 . 109.24(18) yes
C19 . C17 . C20 . 108.07(17) yes
C17 . C18 . H183 . 106.6 no
C17 . C18 . H182 . 110.3 no
H183 . C18 . H182 . 109.4 no
C17 . C18 . H181 . 108.0 no
H183 . C18 . H181 . 111.8 no
H182 . C18 . H181 . 110.6 no
C17 . C19 . H193 . 110.1 no
C17 . C19 . H192 . 111.4 no
H193 . C19 . H192 . 109.2 no
C17 . C19 . H191 . 111.8 no
H193 . C19 . H191 . 106.0 no
H192 . C19 . H191 . 108.1 no
C17 . C20 . H203 . 112.2 no
C17 . C20 . H202 . 104.9 no
H203 . C20 . H202 . 109.3 no
C17 . C20 . H201 . 109.5 no
H203 . C20 . H201 . 114.4 no
H202 . C20 . H201 . 105.8 no
C12 . C21 . C22 . 112.37(14) yes
C12 . C21 . C23 . 106.49(16) yes
C22 . C21 . C23 . 108.07(17) yes
C12 . C21 . C24 . 110.56(16) yes
C22 . C21 . C24 . 108.73(16) yes
C23 . C21 . C24 . 110.59(18) yes
C21 . C22 . H223 . 107.4 no
C21 . C22 . H222 . 109.3 no
H223 . C22 . H222 . 110.6 no
C21 . C22 . H221 . 110.8 no
H223 . C22 . H221 . 109.7 no
H222 . C22 . H221 . 109.1 no
C21 . C23 . H233 . 111.3 no
C21 . C23 . H232 . 108.0 no
H233 . C23 . H232 . 109.0 no
C21 . C23 . H231 . 112.7 no
H233 . C23 . H231 . 107.2 no
H232 . C23 . H231 . 108.7 no
C21 . C24 . H243 . 107.5 no
C21 . C24 . H242 . 107.5 no
H243 . C24 . H242 . 107.5 no
C21 . C24 . H241 . 110.4 no
H243 . C24 . H241 . 113.0 no
H242 . C24 . H241 . 110.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C22 . H221 . O16 4_756 165 0.96 2.59 3.529(3) yes


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

data_7A13alt7A12altCH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 2068958'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2021-03-09 deposited with the CCDC.	2021-04-05 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                   16.2615(4)
_cell_length_b                   25.8210(6)
_cell_length_c                   19.9165(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.3901(9)
_cell_angle_gamma                90
_cell_volume                     7838.7(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  '-C 2yc '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
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'
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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4


_chemical_formula_sum            'C85 H98 Cl2 O8 S4'
_chemical_formula_moiety         '2(C42 H48 O4 S2), C H2 Cl2'
_chemical_compound_source        .
_chemical_formula_weight         1446.90


_cell_measurement_reflns_used    208
_cell_measurement_theta_min      11.70
_cell_measurement_theta_max      53.20
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.156
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_max          0.500

_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080.052
_exptl_absorpt_coefficient_mu    2.169

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.71
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            80775
_diffrn_reflns_av_unetI/netI     0.044
_reflns_number_total             7472
_diffrn_reflns_av_R_equivalents  0.036


_diffrn_reflns_theta_min         3.367
_diffrn_reflns_theta_max         70.262
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        70.262
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -19
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   2.27
_oxford_diffrn_Wilson_scale      242.70

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.76
_refine_diff_density_max         0.52


_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     23
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7470
_oxford_refine_ls_R_factor_ref   0.0486
_refine_ls_R_factor_all          0.0486
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_all         0.1240
_refine_ls_goodness_of_fit_ref   0.9527
_refine_ls_shift/su_max          0.0257804
_refine_ls_shift/su_mean         0.0001326

_oxford_reflns_number_all        7470
_oxford_refine_ls_R_factor_all   0.0486
_oxford_refine_ls_wR_factor_all  0.1240

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6674
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_gt          0.1191


_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) + ( 0.07P)² +12.54P] 
 ,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 0.57117(12) 0.59918(7) 0.60311(9) 0.0273 1.0000 Uani . . . . . .
C2 C 0.50941(11) 0.55628(7) 0.61174(9) 0.0272 1.0000 Uani . . . . . .
C3 C 0.43099(12) 0.56566(7) 0.61710(10) 0.0300 1.0000 Uani . . . . . .
C4 C 0.37127(12) 0.52589(7) 0.62650(9) 0.0278 1.0000 Uani . . . . . .
C5 C 0.39110(12) 0.47628(8) 0.62305(11) 0.0324 1.0000 Uani . . . . . .
C6 C 0.47255(13) 0.45943(8) 0.61033(10) 0.0319 1.0000 Uani . . . . . .
S7 S 0.52478(4) 0.40528(2) 0.66991(3) 0.0385 1.0000 Uani . . . . . .
C8 C 0.52577(11) 0.36826(7) 0.59681(9) 0.0258 1.0000 Uani . . . . . .
C9 C 0.55995(11) 0.31933(7) 0.59726(9) 0.0266 1.0000 Uani . . . . . .
C10 C 0.55426(11) 0.29545(7) 0.53261(10) 0.0273 1.0000 Uani . . . . . .
C11 C 0.51224(12) 0.32215(7) 0.46911(9) 0.0281 1.0000 Uani . . . . . .
C12 C 0.47595(11) 0.37131(7) 0.46764(9) 0.0262 1.0000 Uani . . . . . .
C13 C 0.48360(11) 0.39349(7) 0.53269(9) 0.0252 1.0000 Uani . . . . . .
O14 O 0.44775(9) 0.44089(5) 0.53712(7) 0.0334 1.0000 Uani . . . . . .
C15 C 0.54005(12) 0.50273(8) 0.61528(11) 0.0335 1.0000 Uani . . . . . .
O16 O 0.61345(10) 0.49149(7) 0.61843(12) 0.0598 1.0000 Uani . . . . . .
C17 C 0.28734(13) 0.54463(8) 0.63685(11) 0.0344 1.0000 Uani . . . . . .
C18 C 0.31019(18) 0.58376(10) 0.69802(15) 0.0533 1.0000 Uani . . . . . .
C19 C 0.22880(17) 0.57018(12) 0.56721(15) 0.0619 1.0000 Uani . . . . . .
C20 C 0.23754(17) 0.50024(10) 0.65571(17) 0.0571 1.0000 Uani . . . . . .
C21 C 0.59496(14) 0.24160(7) 0.53507(11) 0.0346 1.0000 Uani . . . . . .
C22 C 0.69320(15) 0.24413(9) 0.57866(14) 0.0503 1.0000 Uani . . . . . .
C23 C 0.55000(18) 0.20385(8) 0.57049(14) 0.0489 1.0000 Uani . . . . . .
C24 C 0.58341(17) 0.22114(9) 0.46029(13) 0.0480 1.0000 Uani . . . . . .
C101 C 0.77850(11) 0.39111(7) 0.67115(9) 0.0260 1.0000 Uani . . . . . .
C102 C 0.84011(11) 0.42673(6) 0.65231(9) 0.0219 1.0000 Uani . . . . . .
C103 C 0.82242(11) 0.47705(7) 0.63668(9) 0.0234 1.0000 Uani . . . . . .
C104 C 0.88657(11) 0.51447(6) 0.62899(9) 0.0210 1.0000 Uani . . . . . .
C105 C 0.96687(11) 0.49863(6) 0.63478(9) 0.0228 1.0000 Uani . . . . . .
C106 C 0.99313(10) 0.44311(6) 0.64440(9) 0.0215 1.0000 Uani . . . . . .
S107 S 1.01883(3) 0.420208(17) 0.56549(2) 0.0252 1.0000 Uani . . . . . .
C108 C 1.10751(11) 0.38438(6) 0.62365(9) 0.0218 1.0000 Uani . . . . . .
C109 C 1.15728(11) 0.34761(7) 0.60535(9) 0.0245 1.0000 Uani . . . . . .
C110 C 1.22799(11) 0.32449(7) 0.65955(9) 0.0252 1.0000 Uani . . . . . .
C111 C 1.24407(11) 0.34000(7) 0.72939(9) 0.0251 1.0000 Uani . . . . . .
C112 C 1.19459(11) 0.37738(6) 0.74965(9) 0.0215 1.0000 Uani . . . . . .
C113 C 1.12607(10) 0.39924(6) 0.69471(9) 0.0206 1.0000 Uani . . . . . .
O114 O 1.07330(7) 0.43848(4) 0.70475(6) 0.0225 1.0000 Uani . . . . . .
C115 C 0.92554(11) 0.40565(6) 0.65643(9) 0.0218 1.0000 Uani . . . . . .
O116 O 0.94456(9) 0.36044(5) 0.66947(7) 0.0312 1.0000 Uani . . . . . .
C117 C 0.85719(12) 0.57099(7) 0.61873(10) 0.0256 1.0000 Uani . . . . . .
C118 C 0.77848(14) 0.57588(8) 0.54849(11) 0.0373 1.0000 Uani . . . . . .
C119 C 0.83004(15) 0.58719(8) 0.68229(11) 0.0368 1.0000 Uani . . . . . .
C120 C 0.92984(14) 0.60703(7) 0.61532(13) 0.0379 1.0000 Uani . . . . . .
C121 C 1.28142(13) 0.28212(8) 0.63959(10) 0.0338 1.0000 Uani . . . . . .
C122 C 1.31261(17) 0.30135(10) 0.57994(14) 0.0512 1.0000 Uani . . . . . .
C123 C 1.36141(19) 0.26570(13) 0.70320(13) 0.0720 1.0000 Uani . . . . . .
C124 C 1.22212(18) 0.23466(9) 0.61303(14) 0.0524 1.0000 Uani . . . . . .
C201 C 1.0000 0.25676(14) 0.7500 0.0796 1.0000 Uani DS TU . . . .
Cl202 Cl 0.90423(15) 0.21864(9) 0.73240(15) 0.1148 0.6120 Uani . U . 1 1 .
Cl211 Cl 0.9060(4) 0.2397(3) 0.7608(4) 0.1147 0.1942 Uani D U . 1 2 .
Cl212 Cl 1.0603(4) 0.2016(2) 0.7512(5) 0.1134 0.1942 Uani D U . 1 2 .
H12 H 0.5788 0.6233 0.6388 0.0350 1.0000 Uiso R . . . . .
H11 H 0.6231 0.5848 0.6037 0.0346 1.0000 Uiso R . . . . .
H31 H 0.4136 0.6018 0.6162 0.0341 1.0000 Uiso R . . . . .
H51 H 0.3525 0.4501 0.6269 0.0386 1.0000 Uiso R . . . . .
H91 H 0.5842 0.3019 0.6404 0.0312 1.0000 Uiso R . . . . .
H111 H 0.5063 0.3075 0.4250 0.0352 1.0000 Uiso R . . . . .
H183 H 0.2564 0.5955 0.7020 0.0803 1.0000 Uiso R . . . . .
H182 H 0.3393 0.6149 0.6881 0.0786 1.0000 Uiso R . . . . .
H181 H 0.3468 0.5678 0.7422 0.0807 1.0000 Uiso R . . . . .
H193 H 0.1827 0.5884 0.5768 0.0933 1.0000 Uiso R . . . . .
H192 H 0.2580 0.5965 0.5490 0.0926 1.0000 Uiso R . . . . .
H191 H 0.2038 0.5457 0.5287 0.0933 1.0000 Uiso R . . . . .
H203 H 0.1930 0.5132 0.6713 0.0821 1.0000 Uiso R . . . . .
H202 H 0.2766 0.4844 0.6978 0.0827 1.0000 Uiso R . . . . .
H201 H 0.2138 0.4759 0.6165 0.0829 1.0000 Uiso R . . . . .
H223 H 0.7157 0.2109 0.5784 0.0735 1.0000 Uiso R . . . . .
H222 H 0.7055 0.2532 0.6271 0.0735 1.0000 Uiso R . . . . .
H221 H 0.7213 0.2663 0.5561 0.0750 1.0000 Uiso R . . . . .
H233 H 0.5734 0.1686 0.5691 0.0710 1.0000 Uiso R . . . . .
H232 H 0.5621 0.2126 0.6220 0.0706 1.0000 Uiso R . . . . .
H231 H 0.4859 0.2036 0.5434 0.0708 1.0000 Uiso R . . . . .
H243 H 0.6138 0.1896 0.4615 0.0723 1.0000 Uiso R . . . . .
H242 H 0.6089 0.2465 0.4366 0.0721 1.0000 Uiso R . . . . .
H241 H 0.5223 0.2167 0.4328 0.0715 1.0000 Uiso R . . . . .
H1011 H 0.7213 0.4072 0.6565 0.0299 1.0000 Uiso R . . . . .
H1012 H 0.7713 0.3593 0.6435 0.0303 1.0000 Uiso R . . . . .
H1031 H 0.7661 0.4892 0.6291 0.0286 1.0000 Uiso R . . . . .
H1051 H 1.0106 0.5222 0.6334 0.0277 1.0000 Uiso R . . . . .
H1091 H 1.1434 0.3379 0.5564 0.0271 1.0000 Uiso R . . . . .
H1111 H 1.2877 0.3243 0.7628 0.0287 1.0000 Uiso R . . . . .
H1181 H 0.7568 0.6111 0.5443 0.0564 1.0000 Uiso R . . . . .
H1183 H 0.8013 0.5673 0.5102 0.0560 1.0000 Uiso R . . . . .
H1182 H 0.7339 0.5493 0.5478 0.0559 1.0000 Uiso R . . . . .
H1191 H 0.8085 0.6224 0.6749 0.0562 1.0000 Uiso R . . . . .
H1193 H 0.8819 0.5841 0.7278 0.0562 1.0000 Uiso R . . . . .
H1192 H 0.7835 0.5646 0.6841 0.0561 1.0000 Uiso R . . . . .
H1201 H 0.9060 0.6422 0.6112 0.0547 1.0000 Uiso R . . . . .
H1203 H 0.9807 0.6038 0.6622 0.0556 1.0000 Uiso R . . . . .
H1202 H 0.9467 0.5970 0.5746 0.0544 1.0000 Uiso R . . . . .
H1221 H 1.3492 0.2765 0.5695 0.0753 1.0000 Uiso R . . . . .
H1223 H 1.3437 0.3320 0.5931 0.0761 1.0000 Uiso R . . . . .
H1222 H 1.2610 0.3075 0.5368 0.0752 1.0000 Uiso R . . . . .
H1231 H 1.3980 0.2418 0.6893 0.1065 1.0000 Uiso R . . . . .
H1233 H 1.3953 0.2961 0.7195 0.1064 1.0000 Uiso R . . . . .
H1232 H 1.3474 0.2528 0.7428 0.1064 1.0000 Uiso R . . . . .
H1241 H 1.2549 0.2077 0.6036 0.0757 1.0000 Uiso R . . . . .
H1243 H 1.1972 0.2244 0.6470 0.0757 1.0000 Uiso R . . . . .
H1242 H 1.1770 0.2431 0.5699 0.0761 1.0000 Uiso R . . . . .
H2011 H 1.0074 0.2780 0.7905 0.0936 0.6120 Uiso R . . 1 1 .
H2012 H 1.0338 0.2790 0.7874 0.0936 0.1942 Uiso R . . 1 2 .
H2013 H 0.9874 0.2739 0.7052 0.0936 0.1942 Uiso R . . 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.065942(14)
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 . C12 2_666 1.550(2) yes
C1 . C2 . 1.545(2) yes
C1 . H12 . 0.920 no
C1 . H11 . 0.919 no
C2 . C3 . 1.338(3) yes
C2 . C15 . 1.463(3) yes
C3 . C4 . 1.470(3) yes
C3 . H31 . 0.973 no
C4 . C5 . 1.329(3) yes
C4 . C17 . 1.528(2) yes
C5 . C6 . 1.497(3) yes
C5 . H51 . 0.943 no
C6 . S7 . 1.839(2) yes
C6 . O14 . 1.452(2) yes
C6 . C15 . 1.546(3) yes
S7 . C8 . 1.7465(18) yes
C8 . C9 . 1.379(3) yes
C8 . C13 . 1.384(2) yes
C9 . C10 . 1.401(3) yes
C9 . H91 . 0.929 no
C10 . C11 . 1.393(3) yes
C10 . C21 . 1.533(3) yes
C11 . C12 . 1.396(3) yes
C11 . H111 . 0.930 no
C12 . C13 . 1.382(3) yes
C13 . O14 . 1.372(2) yes
C15 . O16 . 1.208(2) yes
C17 . C18 . 1.525(3) yes
C17 . C19 . 1.531(3) yes
C17 . C20 . 1.524(3) yes
C18 . H183 . 0.954 no
C18 . H182 . 0.987 no
C18 . H181 . 0.966 no
C19 . H193 . 0.959 no
C19 . H192 . 0.970 no
C19 . H191 . 0.967 no
C20 . H203 . 0.944 no
C20 . H202 . 0.950 no
C20 . H201 . 0.973 no
C21 . C22 . 1.531(3) yes
C21 . C23 . 1.530(3) yes
C21 . C24 . 1.529(3) yes
C22 . H223 . 0.934 no
C22 . H222 . 0.943 no
C22 . H221 . 0.939 no
C23 . H233 . 0.991 no
C23 . H232 . 1.001 no
C23 . H231 . 0.993 no
C24 . H243 . 0.948 no
C24 . H242 . 0.980 no
C24 . H241 . 0.960 no
C101 . C112 6_756 1.525(2) yes
C101 . C102 . 1.501(2) yes
C101 . H1011 . 0.966 no
C101 . H1012 . 0.973 no
C102 . C103 . 1.344(2) yes
C102 . C115 . 1.468(2) yes
C103 . C104 . 1.469(2) yes
C103 . H1031 . 0.929 no
C104 . C105 . 1.334(2) yes
C104 . C117 . 1.527(2) yes
C105 . C106 . 1.489(2) yes
C105 . H1051 . 0.944 no
C106 . S107 . 1.8579(17) yes
C106 . O114 . 1.438(2) yes
C106 . C115 . 1.544(2) yes
S107 . C108 . 1.7644(16) yes
C108 . C109 . 1.377(2) yes
C108 . C113 . 1.394(2) yes
C109 . C110 . 1.407(2) yes
C109 . H1091 . 0.955 no
C110 . C111 . 1.382(2) yes
C110 . C121 . 1.533(2) yes
C111 . C112 . 1.403(2) yes
C111 . H1111 . 0.884 no
C112 . C113 . 1.381(2) yes
C113 . O114 . 1.3865(19) yes
C115 . O116 . 1.212(2) yes
C117 . C118 . 1.537(3) yes
C117 . C119 . 1.537(3) yes
C117 . C120 . 1.524(3) yes
C118 . H1181 . 0.970 no
C118 . H1183 . 0.983 no
C118 . H1182 . 0.996 no
C119 . H1191 . 0.968 no
C119 . H1193 . 1.003 no
C119 . H1192 . 0.966 no
C120 . H1201 . 0.980 no
C120 . H1203 . 1.012 no
C120 . H1202 . 0.977 no
C121 . C122 . 1.528(3) yes
C121 . C123 . 1.526(3) yes
C121 . C124 . 1.535(3) yes
C122 . H1221 . 0.945 no
C122 . H1223 . 0.927 no
C122 . H1222 . 0.982 no
C123 . H1231 . 0.963 no
C123 . H1233 . 0.948 no
C123 . H1232 . 0.955 no
C124 . H1241 . 0.935 no
C124 . H1243 . 0.940 no
C124 . H1242 . 0.940 no
C201 . Cl202 6_756 1.771(3) yes
C201 . H2011 6_756 0.948 no
C201 . Cl202 . 1.771(3) yes
C201 . H2011 . 0.948 no
C201 . Cl212 6_756 1.725(4) yes
C201 . H2013 6_756 0.952 no
C201 . H2012 6_756 0.950 no
C201 . Cl211 6_756 1.676(4) yes
C201 . Cl211 . 1.676(4) yes
C201 . Cl212 . 1.725(4) yes
C201 . H2012 . 0.950 no
C201 . H2013 . 0.952 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
C12 2_666 C1 . C2 . 108.61(14) yes
C12 2_666 C1 . H12 . 105.1 no
C2 . C1 . H12 . 108.6 no
C12 2_666 C1 . H11 . 111.7 no
C2 . C1 . H11 . 109.9 no
H12 . C1 . H11 . 112.8 no
C1 . C2 . C3 . 123.61(17) yes
C1 . C2 . C15 . 117.35(16) yes
C3 . C2 . C15 . 119.03(17) yes
C2 . C3 . C4 . 125.02(17) yes
C2 . C3 . H31 . 116.8 no
C4 . C3 . H31 . 118.1 no
C3 . C4 . C5 . 118.96(16) yes
C3 . C4 . C17 . 117.17(16) yes
C5 . C4 . C17 . 123.83(17) yes
C4 . C5 . C6 . 122.27(17) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 117.3 no
C5 . C6 . S7 . 110.40(14) yes
C5 . C6 . O14 . 108.25(15) yes
S7 . C6 . O14 . 107.56(12) yes
C5 . C6 . C15 . 115.43(16) yes
S7 . C6 . C15 . 110.54(13) yes
O14 . C6 . C15 . 104.18(15) yes
C6 . S7 . C8 . 90.83(9) yes
S7 . C8 . C9 . 128.09(14) yes
S7 . C8 . C13 . 111.47(13) yes
C9 . C8 . C13 . 120.41(16) yes
C8 . C9 . C10 . 119.99(16) yes
C8 . C9 . H91 . 119.4 no
C10 . C9 . H91 . 120.6 no
C9 . C10 . C11 . 118.10(17) yes
C9 . C10 . C21 . 118.69(16) yes
C11 . C10 . C21 . 123.21(17) yes
C10 . C11 . C12 . 122.64(16) yes
C10 . C11 . H111 . 120.9 no
C12 . C11 . H111 . 116.5 no
C1 2_666 C12 . C11 . 122.53(16) yes
C1 2_666 C12 . C13 . 120.21(16) yes
C11 . C12 . C13 . 117.26(16) yes
C8 . C13 . C12 . 121.58(17) yes
C8 . C13 . O14 . 116.47(16) yes
C12 . C13 . O14 . 121.92(16) yes
C6 . O14 . C13 . 112.53(13) yes
C6 . C15 . C2 . 117.27(15) yes
C6 . C15 . O16 . 119.74(19) yes
C2 . C15 . O16 . 122.90(19) yes
C4 . C17 . C18 . 109.69(17) yes
C4 . C17 . C19 . 108.46(17) yes
C18 . C17 . C19 . 109.9(2) yes
C4 . C17 . C20 . 111.79(17) yes
C18 . C17 . C20 . 107.69(19) yes
C19 . C17 . C20 . 109.3(2) yes
C17 . C18 . H183 . 107.5 no
C17 . C18 . H182 . 112.4 no
H183 . C18 . H182 . 105.9 no
C17 . C18 . H181 . 110.3 no
H183 . C18 . H181 . 110.6 no
H182 . C18 . H181 . 110.0 no
C17 . C19 . H193 . 108.3 no
C17 . C19 . H192 . 114.2 no
H193 . C19 . H192 . 104.3 no
C17 . C19 . H191 . 113.2 no
H193 . C19 . H191 . 109.7 no
H192 . C19 . H191 . 106.7 no
C17 . C20 . H203 . 110.4 no
C17 . C20 . H202 . 107.0 no
H203 . C20 . H202 . 102.6 no
C17 . C20 . H201 . 112.7 no
H203 . C20 . H201 . 111.0 no
H202 . C20 . H201 . 112.7 no
C10 . C21 . C22 . 109.44(16) yes
C10 . C21 . C23 . 108.79(17) yes
C22 . C21 . C23 . 109.7(2) yes
C10 . C21 . C24 . 112.15(17) yes
C22 . C21 . C24 . 108.48(19) yes
C23 . C21 . C24 . 108.23(17) yes
C21 . C22 . H223 . 106.9 no
C21 . C22 . H222 . 113.4 no
H223 . C22 . H222 . 106.8 no
C21 . C22 . H221 . 109.9 no
H223 . C22 . H221 . 107.5 no
H222 . C22 . H221 . 111.9 no
C21 . C23 . H233 . 108.8 no
C21 . C23 . H232 . 111.9 no
H233 . C23 . H232 . 107.3 no
C21 . C23 . H231 . 109.5 no
H233 . C23 . H231 . 108.7 no
H232 . C23 . H231 . 110.7 no
C21 . C24 . H243 . 112.7 no
C21 . C24 . H242 . 108.0 no
H243 . C24 . H242 . 106.4 no
C21 . C24 . H241 . 110.4 no
H243 . C24 . H241 . 109.8 no
H242 . C24 . H241 . 109.3 no
C112 6_756 C101 . C102 . 115.16(14) yes
C112 6_756 C101 . H1011 . 108.1 no
C102 . C101 . H1011 . 108.5 no
C112 6_756 C101 . H1012 . 109.0 no
C102 . C101 . H1012 . 109.6 no
H1011 . C101 . H1012 . 106.1 no
C101 . C102 . C103 . 122.89(16) yes
C101 . C102 . C115 . 117.39(14) yes
C103 . C102 . C115 . 119.59(15) yes
C102 . C103 . C104 . 123.91(15) yes
C102 . C103 . H1031 . 118.9 no
C104 . C103 . H1031 . 117.2 no
C103 . C104 . C105 . 119.91(15) yes
C103 . C104 . C117 . 116.25(14) yes
C105 . C104 . C117 . 123.74(15) yes
C104 . C105 . C106 . 122.30(15) yes
C104 . C105 . H1051 . 121.7 no
C106 . C105 . H1051 . 116.0 no
C105 . C106 . S107 . 109.67(11) yes
C105 . C106 . O114 . 108.88(13) yes
S107 . C106 . O114 . 105.97(10) yes
C105 . C106 . C115 . 115.80(13) yes
S107 . C106 . C115 . 108.30(11) yes
O114 . C106 . C115 . 107.77(13) yes
C106 . S107 . C108 . 89.12(7) yes
S107 . C108 . C109 . 127.53(13) yes
S107 . C108 . C113 . 111.14(12) yes
C109 . C108 . C113 . 121.28(15) yes
C108 . C109 . C110 . 119.22(15) yes
C108 . C109 . H1091 . 120.0 no
C110 . C109 . H1091 . 120.8 no
C109 . C110 . C111 . 117.83(15) yes
C109 . C110 . C121 . 119.30(15) yes
C111 . C110 . C121 . 122.82(15) yes
C110 . C111 . C112 . 124.22(16) yes
C110 . C111 . H1111 . 116.5 no
C112 . C111 . H1111 . 119.2 no
C101 6_756 C112 . C111 . 118.10(14) yes
C101 6_756 C112 . C113 . 125.88(15) yes
C111 . C112 . C113 . 116.01(15) yes
C108 . C113 . C112 . 121.42(15) yes
C108 . C113 . O114 . 114.93(14) yes
C112 . C113 . O114 . 123.60(14) yes
C106 . O114 . C113 . 111.52(12) yes
C106 . C115 . C102 . 118.03(14) yes
C106 . C115 . O116 . 119.62(15) yes
C102 . C115 . O116 . 122.35(15) yes
C104 . C117 . C118 . 108.82(15) yes
C104 . C117 . C119 . 108.44(14) yes
C118 . C117 . C119 . 109.88(16) yes
C104 . C117 . C120 . 112.23(14) yes
C118 . C117 . C120 . 108.78(16) yes
C119 . C117 . C120 . 108.67(16) yes
C117 . C118 . H1181 . 108.5 no
C117 . C118 . H1183 . 105.6 no
H1181 . C118 . H1183 . 111.7 no
C117 . C118 . H1182 . 109.1 no
H1181 . C118 . H1182 . 113.9 no
H1183 . C118 . H1182 . 107.6 no
C117 . C119 . H1191 . 108.9 no
C117 . C119 . H1193 . 109.2 no
H1191 . C119 . H1193 . 111.0 no
C117 . C119 . H1192 . 108.7 no
H1191 . C119 . H1192 . 109.1 no
H1193 . C119 . H1192 . 109.9 no
C117 . C120 . H1201 . 106.2 no
C117 . C120 . H1203 . 107.8 no
H1201 . C120 . H1203 . 109.1 no
C117 . C120 . H1202 . 108.7 no
H1201 . C120 . H1202 . 113.2 no
H1203 . C120 . H1202 . 111.6 no
C110 . C121 . C122 . 109.96(17) yes
C110 . C121 . C123 . 112.29(15) yes
C122 . C121 . C123 . 108.5(2) yes
C110 . C121 . C124 . 108.33(17) yes
C122 . C121 . C124 . 109.28(18) yes
C123 . C121 . C124 . 108.4(2) yes
C121 . C122 . H1221 . 110.8 no
C121 . C122 . H1223 . 110.7 no
H1221 . C122 . H1223 . 108.6 no
C121 . C122 . H1222 . 108.6 no
H1221 . C122 . H1222 . 109.2 no
H1223 . C122 . H1222 . 108.9 no
C121 . C123 . H1231 . 111.9 no
C121 . C123 . H1233 . 106.3 no
H1231 . C123 . H1233 . 106.6 no
C121 . C123 . H1232 . 113.8 no
H1231 . C123 . H1232 . 111.3 no
H1233 . C123 . H1232 . 106.4 no
C121 . C124 . H1241 . 109.2 no
C121 . C124 . H1243 . 110.7 no
H1241 . C124 . H1243 . 110.8 no
C121 . C124 . H1242 . 109.1 no
H1241 . C124 . H1242 . 107.9 no
H1243 . C124 . H1242 . 109.1 no
Cl202 6_756 C201 . H2011 6_756 109.4 no
Cl202 6_756 C201 . Cl202 . 112.5(2) yes
H2011 6_756 C201 . H2011 . 109.3 no
Cl202 . C201 . H2011 . 109.4 no
Cl212 6_756 C201 . H2013 6_756 109.4 no
Cl212 6_756 C201 . H2012 6_756 108.5 no
H2013 6_756 C201 . H2012 6_756 109.3 no
Cl212 6_756 C201 . Cl211 6_756 108.7(4) yes
H2013 6_756 C201 . Cl211 6_756 109.6 no
H2012 6_756 C201 . Cl211 6_756 111.3 no
H2013 6_756 C201 . Cl212 . 115.8 no
Cl211 . C201 . Cl212 . 108.7(4) yes
H2012 6_756 C201 . H2012 . 105.6 no
Cl211 . C201 . H2012 . 111.3 no
Cl212 6_756 C201 . H2013 . 115.8 no
H2013 6_756 C201 . H2013 . 124.6 no
Cl211 . C201 . H2013 . 109.6 no
Cl212 . C201 . H2012 . 108.5 no
Cl212 . C201 . H2013 . 109.4 no
H2012 . C201 . H2013 . 109.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C103 . H1031 . O16 . 161 0.93 2.42 3.310(3) yes
C201 . H2011 . O116 6_756 139 0.95 2.31 3.089(3) yes
C201 . H2012 . O116 6_756 147 0.95 2.25 3.089(3) yes
C201 . H2013 . O116 . 132 0.95 2.38 3.089(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 2 1 x .
0 2 0 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_8
_database_code_depnum_ccdc_archive 'CCDC 2068956'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2021-03-09 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

_cell_length_a                   12.5766(4)
_cell_length_b                   13.5696(4)
_cell_length_c                   13.9792(4)
_cell_angle_alpha                81.7910(14)
_cell_angle_beta                 89.8885(13)
_cell_angle_gamma                67.4880(12)
_cell_volume                     2177.68(12)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

_chemical_formula_sum            'C45 H54 Cl3 N1 O4 S2'
_chemical_formula_moiety         'C42 H50 O4 S2, C H Cl3, C2 H3 N'
_chemical_compound_source        .
_chemical_formula_weight         843.40


_cell_measurement_reflns_used    206
_cell_measurement_theta_min      12.24
_cell_measurement_theta_max      56.35
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.142
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_max          0.293

_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             891.986
_exptl_absorpt_coefficient_mu    3.134

_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  0.64
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            80210
_diffrn_reflns_av_unetI/netI     0.049
_reflns_number_total             7965
_diffrn_reflns_av_R_equivalents  0.036


_diffrn_reflns_theta_min         3.568
_diffrn_reflns_theta_max         68.338
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        68.338
_diffrn_measured_fraction_theta_full 0.998


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

_oxford_diffrn_Wilson_B_factor   2.45
_oxford_diffrn_Wilson_scale      40.57

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.99
_refine_diff_density_max         1.06


_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     61
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7965
_oxford_refine_ls_R_factor_ref   0.0610
_refine_ls_R_factor_all          0.0610
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_all         0.1683
_refine_ls_goodness_of_fit_ref   0.9828
_refine_ls_shift/su_max          0.0069543
_refine_ls_shift/su_mean         0.0001992

_oxford_reflns_number_all        7965
_oxford_refine_ls_R_factor_all   0.0610
_oxford_refine_ls_wR_factor_all  0.1683

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7188
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_gt          0.1635


_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) + ( 0.11P)² + 2.60P] 
 ,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 0.2996(2) 0.33026(19) 0.34803(18) 0.0258 1.0000 Uani . . . . . .
C2 C 0.2328(2) 0.39259(19) 0.42636(18) 0.0266 1.0000 Uani . . . . . .
C3 C 0.1068(2) 0.45614(19) 0.39559(17) 0.0252 1.0000 Uani . . . . . .
C4 C 0.0699(2) 0.56117(19) 0.34581(18) 0.0281 1.0000 Uani . . . . . .
C5 C -0.0430(2) 0.62022(19) 0.30803(18) 0.0293 1.0000 Uani . . . . . .
C6 C -0.1212(2) 0.5703(2) 0.32137(19) 0.0306 1.0000 Uani . . . . . .
C7 C -0.0876(2) 0.46690(19) 0.37404(18) 0.0271 1.0000 Uani . . . . . .
C8 C 0.0244(2) 0.41168(18) 0.41163(17) 0.0242 1.0000 Uani . . . . . .
O9 O 0.05578(14) 0.31057(13) 0.46828(12) 0.0272 1.0000 Uani . . . . . .
C10 C 0.0163(2) 0.23852(19) 0.43460(16) 0.0239 1.0000 Uani . . . . . .
C11 C -0.0927(2) 0.26944(19) 0.38973(17) 0.0247 1.0000 Uani . . . . . .
C12 C -0.1220(2) 0.19258(19) 0.34960(17) 0.0249 1.0000 Uani . . . . . .
C13 C -0.0387(2) 0.08685(19) 0.36244(17) 0.0247 1.0000 Uani . . . . . .
C14 C 0.0680(2) 0.05416(18) 0.41153(16) 0.0235 1.0000 Uani . . . . . .
C15 C 0.1580(2) -0.05979(18) 0.41689(17) 0.0257 1.0000 Uani . . . . . .
C16 C 0.2471(2) -0.06089(18) 0.34279(17) 0.0246 1.0000 Uani . . . . . .
C17 C 0.2247(2) -0.06730(19) 0.24694(17) 0.0262 1.0000 Uani . . . . . .
C18 C 0.2969(2) -0.05809(19) 0.17329(18) 0.0285 1.0000 Uani . . . . . .
C19 C 0.3908(2) -0.0343(2) 0.19805(18) 0.0286 1.0000 Uani . . . . . .
C20 C 0.41457(19) -0.02559(18) 0.29291(17) 0.0251 1.0000 Uani . . . . . .
S21 S 0.52152(5) 0.02529(5) 0.31867(4) 0.0287 1.0000 Uani . . . . . .
C22 C 0.43150(19) 0.16640(19) 0.29592(18) 0.0253 1.0000 Uani . . . . . .
C23 C 0.4195(2) 0.2215(2) 0.20213(19) 0.0305 1.0000 Uani . . . . . .
C24 C 0.3494(2) 0.3303(2) 0.17854(19) 0.0329 1.0000 Uani . . . . . .
C25 C 0.2900(2) 0.3820(2) 0.25285(19) 0.0313 1.0000 Uani . . . . . .
C26 C 0.37278(19) 0.22195(19) 0.36996(17) 0.0245 1.0000 Uani . . . . . .
C27 C 0.3478(2) -0.04654(18) 0.36679(17) 0.0245 1.0000 Uani . . . . . .
C28 C 0.0939(2) 0.13225(19) 0.44908(16) 0.0244 1.0000 Uani . . . . . .
S29 S -0.18827(5) 0.40529(5) 0.39194(5) 0.0331 1.0000 Uani . . . . . .
O30 O 0.38173(15) 0.17324(14) 0.46374(12) 0.0313 1.0000 Uani D . . . . .
O31 O 0.38303(15) -0.05240(15) 0.46082(12) 0.0321 1.0000 Uani D . . . . .
O32 O 0.19607(15) 0.10439(14) 0.50182(13) 0.0306 1.0000 Uani D . . . . .
C33 C -0.0762(3) 0.7316(2) 0.2464(2) 0.0380 1.0000 Uani . . . . . .
C34 C -0.2056(3) 0.7961(3) 0.2405(4) 0.0862 1.0000 Uani . . . . . .
C35 C -0.0189(3) 0.7986(2) 0.2879(3) 0.0519 1.0000 Uani . . . . . .
C36 C -0.0331(5) 0.7143(3) 0.1456(3) 0.0858 1.0000 Uani . . . . . .
C37 C -0.2360(2) 0.2218(2) 0.29057(19) 0.0319 1.0000 Uani . . . . . .
C38 C -0.3412(2) 0.2698(2) 0.3501(2) 0.0398 1.0000 Uani . . . . . .
C39 C -0.2401(3) 0.3018(3) 0.1990(2) 0.0457 1.0000 Uani . . . . . .
C40 C -0.2445(3) 0.1221(2) 0.2567(2) 0.0436 1.0000 Uani . . . . . .
C41 C 0.2702(3) -0.0721(2) 0.07008(19) 0.0395 1.0000 Uani . . . . . .
C42 C 0.2742(4) -0.1861(3) 0.0712(3) 0.0680 1.0000 Uani . . . . . .
C43 C 0.1483(4) 0.0075(4) 0.0352(3) 0.0790 1.0000 Uani . . . . . .
C44 C 0.3544(4) -0.0525(4) -0.0009(2) 0.0706 1.0000 Uani . . . . . .
C45 C 0.3414(3) 0.3882(3) 0.0746(2) 0.0447 1.0000 Uani . . . . . .
C46 C 0.3003(4) 0.3311(4) 0.0045(2) 0.0632 1.0000 Uani . . . . . .
C47 C 0.2598(4) 0.5065(3) 0.0627(3) 0.0717 1.0000 Uani . . . . . .
C48 C 0.4620(3) 0.3825(3) 0.0482(3) 0.0623 1.0000 Uani . . . . . .
C901 C 0.5549(4) 0.3312(4) 0.6776(3) 0.0553 0.756(4) Uani D U P 1 1 .
Cl902 Cl 0.45890(15) 0.32278(16) 0.59489(18) 0.0802 0.756(4) Uani D U P 1 1 .
Cl903 Cl 0.4884(3) 0.4243(2) 0.75330(16) 0.1465 0.756(4) Uani D U P 1 1 .
Cl904 Cl 0.66490(17) 0.35916(17) 0.6154(2) 0.1125 0.756(4) Uani D U P 1 1 .
C911 C 0.4839(8) 0.4204(9) 0.6641(6) 0.0688 0.244(4) Uani D U P 1 2 .
Cl912 Cl 0.4904(9) 0.3594(8) 0.5638(5) 0.1207 0.244(4) Uani D U P 1 2 .
Cl913 Cl 0.4445(4) 0.3547(6) 0.7660(5) 0.0989 0.244(4) Uani D U P 1 2 .
Cl914 Cl 0.6171(6) 0.4196(6) 0.6877(6) 0.1201 0.244(4) Uani D U P 1 2 .
C905 C 0.1255(3) 0.2248(3) 0.1998(2) 0.0526 1.0000 Uani . . . . . .
C906 C 0.0418(5) 0.3416(7) 0.1582(5) 0.1076 1.0000 Uani . . . . . .
N907 N -0.0109(4) 0.4250(4) 0.1129(6) 0.1360 1.0000 Uani . . . . . .
H21 H 0.2674 0.4418 0.4409 0.0304 1.0000 Uiso R . . . . .
H22 H 0.2362 0.3414 0.4836 0.0301 1.0000 Uiso R . . . . .
H41 H 0.1230 0.5957 0.3356 0.0317 1.0000 Uiso R . . . . .
H61 H -0.2001 0.6081 0.2964 0.0348 1.0000 Uiso R . . . . .
H131 H -0.0558 0.0330 0.3374 0.0282 1.0000 Uiso R . . . . .
H152 H 0.1948 -0.0823 0.4819 0.0289 1.0000 Uiso R . . . . .
H151 H 0.1200 -0.1054 0.4019 0.0276 1.0000 Uiso R . . . . .
H171 H 0.1592 -0.0782 0.2304 0.0311 1.0000 Uiso R . . . . .
H191 H 0.4383 -0.0227 0.1525 0.0329 1.0000 Uiso R . . . . .
H231 H 0.4615 0.1834 0.1547 0.0351 1.0000 Uiso R . . . . .
H251 H 0.2449 0.4561 0.2396 0.0350 1.0000 Uiso R . . . . .
H342 H -0.2223 0.8666 0.2042 0.1269 1.0000 Uiso R . . . . .
H341 H -0.2318 0.8043 0.3055 0.1272 1.0000 Uiso R . . . . .
H343 H -0.2452 0.7608 0.2080 0.1274 1.0000 Uiso R . . . . .
H351 H -0.0375 0.8664 0.2489 0.0761 1.0000 Uiso R . . . . .
H352 H -0.0440 0.8087 0.3514 0.0758 1.0000 Uiso R . . . . .
H353 H 0.0625 0.7619 0.2916 0.0763 1.0000 Uiso R . . . . .
H361 H -0.0417 0.7823 0.1066 0.1195 1.0000 Uiso R . . . . .
H362 H 0.0480 0.6663 0.1503 0.1200 1.0000 Uiso R . . . . .
H363 H -0.0767 0.6830 0.1138 0.1198 1.0000 Uiso R . . . . .
H381 H -0.4091 0.2861 0.3108 0.0569 1.0000 Uiso R . . . . .
H382 H -0.3422 0.3363 0.3668 0.0570 1.0000 Uiso R . . . . .
H383 H -0.3383 0.2209 0.4062 0.0566 1.0000 Uiso R . . . . .
H391 H -0.3078 0.3184 0.1595 0.0667 1.0000 Uiso R . . . . .
H393 H -0.2344 0.3655 0.2156 0.0664 1.0000 Uiso R . . . . .
H392 H -0.1758 0.2684 0.1632 0.0676 1.0000 Uiso R . . . . .
H401 H -0.3184 0.1448 0.2223 0.0648 1.0000 Uiso R . . . . .
H403 H -0.2395 0.0674 0.3112 0.0648 1.0000 Uiso R . . . . .
H402 H -0.1857 0.0922 0.2139 0.0642 1.0000 Uiso R . . . . .
H421 H 0.2677 -0.2000 0.0055 0.0989 1.0000 Uiso R . . . . .
H423 H 0.3466 -0.2372 0.1015 0.0993 1.0000 Uiso R . . . . .
H422 H 0.2122 -0.1960 0.1079 0.0992 1.0000 Uiso R . . . . .
H431 H 0.1283 -0.0081 -0.0254 0.1277 1.0000 Uiso R . . . . .
H433 H 0.1424 0.0814 0.0295 0.1281 1.0000 Uiso R . . . . .
H432 H 0.0973 -0.0038 0.0828 0.1277 1.0000 Uiso R . . . . .
H441 H 0.3388 -0.0683 -0.0629 0.1037 1.0000 Uiso R . . . . .
H443 H 0.4315 -0.0999 0.0228 0.1039 1.0000 Uiso R . . . . .
H442 H 0.3456 0.0215 -0.0061 0.1040 1.0000 Uiso R . . . . .
H462 H 0.2879 0.3718 -0.0597 0.0952 1.0000 Uiso R . . . . .
H461 H 0.3585 0.2592 0.0031 0.0947 1.0000 Uiso R . . . . .
H463 H 0.2282 0.3250 0.0217 0.0949 1.0000 Uiso R . . . . .
H471 H 0.2689 0.5425 0.0004 0.1098 1.0000 Uiso R . . . . .
H472 H 0.2789 0.5398 0.1146 0.1098 1.0000 Uiso R . . . . .
H473 H 0.1820 0.5119 0.0662 0.1100 1.0000 Uiso R . . . . .
H481 H 0.4539 0.4224 -0.0150 0.0919 1.0000 Uiso R . . . . .
H482 H 0.4902 0.4166 0.0928 0.0920 1.0000 Uiso R . . . . .
H483 H 0.5144 0.3093 0.0488 0.0918 1.0000 Uiso R . . . . .
H9051 H 0.0813 0.1808 0.2090 0.0809 1.0000 Uiso R . . . . .
H9053 H 0.1640 0.2244 0.2587 0.0805 1.0000 Uiso R . . . . .
H9052 H 0.1776 0.2006 0.1538 0.0798 1.0000 Uiso R . . . . .
H321 H 0.211(3) 0.156(2) 0.502(3) 0.046(2) 1.0000 Uiso D . . . . .
H311 H 0.330(2) -0.010(2) 0.483(3) 0.048(2) 1.0000 Uiso D . . . . .
H301 H 0.437(2) 0.116(2) 0.468(3) 0.049(2) 1.0000 Uiso D . . . . .
H9011 H 0.5896 0.2623 0.7164 0.0649 0.756(4) Uiso R . P 1 1 .
H9111 H 0.4305 0.4933 0.6507 0.0784 0.244(4) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.19150(17)
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 . 1.529(3) yes
C1 . C25 . 1.395(4) yes
C1 . C26 . 1.392(3) yes
C2 . C3 . 1.513(3) yes
C2 . H21 . 0.969 no
C2 . H22 . 0.971 no
C3 . C4 . 1.394(3) yes
C3 . C8 . 1.388(3) yes
C4 . C5 . 1.396(3) yes
C4 . H41 . 0.951 no
C5 . C6 . 1.390(4) yes
C5 . C33 . 1.532(4) yes
C6 . C7 . 1.394(4) yes
C6 . H61 . 0.965 no
C7 . C8 . 1.380(3) yes
C7 . S29 . 1.764(2) yes
C8 . O9 . 1.393(3) yes
O9 . C10 . 1.388(3) yes
C10 . C11 . 1.392(3) yes
C10 . C28 . 1.383(3) yes
C11 . C12 . 1.415(3) yes
C11 . S29 . 1.779(2) yes
C12 . C13 . 1.401(3) yes
C12 . C37 . 1.539(3) yes
C13 . C14 . 1.389(3) yes
C13 . H131 . 0.947 no
C14 . C15 . 1.518(3) yes
C14 . C28 . 1.389(3) yes
C15 . C16 . 1.522(3) yes
C15 . H152 . 0.973 no
C15 . H151 . 0.958 no
C16 . C17 . 1.391(3) yes
C16 . C27 . 1.400(3) yes
C17 . C18 . 1.395(4) yes
C17 . H171 . 0.926 no
C18 . C19 . 1.395(4) yes
C18 . C41 . 1.536(3) yes
C19 . C20 . 1.391(3) yes
C19 . H191 . 0.911 no
C20 . S21 . 1.789(2) yes
C20 . C27 . 1.396(3) yes
S21 . C22 . 1.794(2) yes
C22 . C23 . 1.391(4) yes
C22 . C26 . 1.407(3) yes
C23 . C24 . 1.390(4) yes
C23 . H231 . 0.934 no
C24 . C25 . 1.391(4) yes
C24 . C45 . 1.533(4) yes
C25 . H251 . 0.936 no
C26 . O30 . 1.365(3) yes
C27 . O31 . 1.370(3) yes
C28 . O32 . 1.375(3) yes
O30 . H301 . 0.812(19) no
O31 . H311 . 0.792(19) no
O32 . H321 . 0.795(19) no
C33 . C34 . 1.520(5) yes
C33 . C35 . 1.527(4) yes
C33 . C36 . 1.527(5) yes
C34 . H342 . 0.961 no
C34 . H341 . 0.973 no
C34 . H343 . 0.965 no
C35 . H351 . 0.944 no
C35 . H352 . 0.952 no
C35 . H353 . 0.949 no
C36 . H361 . 0.970 no
C36 . H362 . 0.974 no
C36 . H363 . 0.955 no
C37 . C38 . 1.535(4) yes
C37 . C39 . 1.543(4) yes
C37 . C40 . 1.536(4) yes
C38 . H381 . 0.949 no
C38 . H382 . 0.960 no
C38 . H383 . 0.943 no
C39 . H391 . 0.947 no
C39 . H393 . 0.955 no
C39 . H392 . 0.945 no
C40 . H401 . 0.964 no
C40 . H403 . 0.969 no
C40 . H402 . 0.952 no
C41 . C42 . 1.526(5) yes
C41 . C43 . 1.530(5) yes
C41 . C44 . 1.520(5) yes
C42 . H421 . 0.975 no
C42 . H423 . 0.961 no
C42 . H422 . 0.974 no
C43 . H431 . 0.958 no
C43 . H433 . 0.968 no
C43 . H432 . 0.959 no
C44 . H441 . 0.960 no
C44 . H443 . 0.963 no
C44 . H442 . 0.960 no
C45 . C46 . 1.534(5) yes
C45 . C47 . 1.523(5) yes
C45 . C48 . 1.537(5) yes
C46 . H462 . 0.964 no
C46 . H461 . 0.973 no
C46 . H463 . 0.968 no
C47 . H471 . 0.965 no
C47 . H472 . 0.983 no
C47 . H473 . 0.955 no
C48 . H481 . 0.951 no
C48 . H482 . 0.968 no
C48 . H483 . 0.958 no
C901 . Cl902 . 1.719(4) yes
C901 . Cl903 . 1.728(4) yes
C901 . Cl904 . 1.766(5) yes
C901 . H9011 . 0.950 no
C911 . Cl912 . 1.714(9) yes
C911 . Cl913 . 1.745(8) yes
C911 . Cl914 . 1.703(8) yes
C911 . H9111 . 0.950 no
C905 . C906 . 1.556(9) yes
C905 . H9051 . 0.956 no
C905 . H9053 . 0.956 no
C905 . H9052 . 0.919 no
C906 . N907 . 1.159(8) yes
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 . C25 . 120.3(2) yes
C2 . C1 . C26 . 121.2(2) yes
C25 . C1 . C26 . 118.6(2) yes
C1 . C2 . C3 . 112.36(19) yes
C1 . C2 . H21 . 108.8 no
C3 . C2 . H21 . 109.1 no
C1 . C2 . H22 . 108.8 no
C3 . C2 . H22 . 107.3 no
H21 . C2 . H22 . 110.5 no
C2 . C3 . C4 . 120.6(2) yes
C2 . C3 . C8 . 122.0(2) yes
C4 . C3 . C8 . 117.3(2) yes
C3 . C4 . C5 . 123.2(2) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 116.8 no
C4 . C5 . C6 . 117.5(2) yes
C4 . C5 . C33 . 120.9(2) yes
C6 . C5 . C33 . 121.4(2) yes
C5 . C6 . C7 . 120.4(2) yes
C5 . C6 . H61 . 120.3 no
C7 . C6 . H61 . 119.3 no
C6 . C7 . C8 . 120.4(2) yes
C6 . C7 . S29 . 119.97(19) yes
C8 . C7 . S29 . 119.62(19) yes
C3 . C8 . C7 . 121.0(2) yes
C3 . C8 . O9 . 118.9(2) yes
C7 . C8 . O9 . 120.0(2) yes
C8 . O9 . C10 . 116.60(17) yes
O9 . C10 . C11 . 123.3(2) yes
O9 . C10 . C28 . 114.9(2) yes
C11 . C10 . C28 . 121.9(2) yes
C10 . C11 . C12 . 119.5(2) yes
C10 . C11 . S29 . 115.86(18) yes
C12 . C11 . S29 . 124.57(18) yes
C11 . C12 . C13 . 116.4(2) yes
C11 . C12 . C37 . 123.1(2) yes
C13 . C12 . C37 . 120.5(2) yes
C12 . C13 . C14 . 124.4(2) yes
C12 . C13 . H131 . 118.8 no
C14 . C13 . H131 . 116.8 no
C13 . C14 . C15 . 121.9(2) yes
C13 . C14 . C28 . 117.4(2) yes
C15 . C14 . C28 . 120.4(2) yes
C14 . C15 . C16 . 109.50(18) yes
C14 . C15 . H152 . 108.0 no
C16 . C15 . H152 . 110.0 no
C14 . C15 . H151 . 108.2 no
C16 . C15 . H151 . 109.2 no
H152 . C15 . H151 . 112.0 no
C15 . C16 . C17 . 119.8(2) yes
C15 . C16 . C27 . 121.5(2) yes
C17 . C16 . C27 . 118.5(2) yes
C16 . C17 . C18 . 123.0(2) yes
C16 . C17 . H171 . 119.4 no
C18 . C17 . H171 . 117.7 no
C17 . C18 . C19 . 116.9(2) yes
C17 . C18 . C41 . 120.1(2) yes
C19 . C18 . C41 . 122.9(2) yes
C18 . C19 . C20 . 121.4(2) yes
C18 . C19 . H191 . 121.2 no
C20 . C19 . H191 . 117.4 no
C19 . C20 . S21 . 119.92(18) yes
C19 . C20 . C27 . 120.2(2) yes
S21 . C20 . C27 . 119.61(18) yes
C20 . S21 . C22 . 97.83(10) yes
S21 . C22 . C23 . 118.60(19) yes
S21 . C22 . C26 . 121.79(18) yes
C23 . C22 . C26 . 119.6(2) yes
C22 . C23 . C24 . 121.9(2) yes
C22 . C23 . H231 . 117.9 no
C24 . C23 . H231 . 120.1 no
C23 . C24 . C25 . 117.0(2) yes
C23 . C24 . C45 . 120.0(2) yes
C25 . C24 . C45 . 123.0(2) yes
C1 . C25 . C24 . 123.1(2) yes
C1 . C25 . H251 . 118.1 no
C24 . C25 . H251 . 118.7 no
C22 . C26 . C1 . 119.8(2) yes
C22 . C26 . O30 . 122.7(2) yes
C1 . C26 . O30 . 117.6(2) yes
C16 . C27 . C20 . 119.3(2) yes
C16 . C27 . O31 . 122.0(2) yes
C20 . C27 . O31 . 118.7(2) yes
C14 . C28 . C10 . 120.2(2) yes
C14 . C28 . O32 . 120.3(2) yes
C10 . C28 . O32 . 119.5(2) yes
C11 . S29 . C7 . 98.40(11) yes
C26 . O30 . H301 . 107(3) no
C27 . O31 . H311 . 105(3) no
C28 . O32 . H321 . 110(3) no
C5 . C33 . C34 . 111.9(3) yes
C5 . C33 . C35 . 111.5(2) yes
C34 . C33 . C35 . 107.3(3) yes
C5 . C33 . C36 . 107.6(2) yes
C34 . C33 . C36 . 110.5(4) yes
C35 . C33 . C36 . 108.0(3) yes
C33 . C34 . H342 . 109.3 no
C33 . C34 . H341 . 109.3 no
H342 . C34 . H341 . 108.7 no
C33 . C34 . H343 . 110.4 no
H342 . C34 . H343 . 108.5 no
H341 . C34 . H343 . 110.7 no
C33 . C35 . H351 . 111.6 no
C33 . C35 . H352 . 108.8 no
H351 . C35 . H352 . 109.5 no
C33 . C35 . H353 . 110.2 no
H351 . C35 . H353 . 107.9 no
H352 . C35 . H353 . 108.8 no
C33 . C36 . H361 . 110.8 no
C33 . C36 . H362 . 110.1 no
H361 . C36 . H362 . 108.6 no
C33 . C36 . H363 . 109.7 no
H361 . C36 . H363 . 108.5 no
H362 . C36 . H363 . 109.1 no
C12 . C37 . C38 . 111.9(2) yes
C12 . C37 . C39 . 108.7(2) yes
C38 . C37 . C39 . 110.8(2) yes
C12 . C37 . C40 . 111.5(2) yes
C38 . C37 . C40 . 106.7(2) yes
C39 . C37 . C40 . 107.2(2) yes
C37 . C38 . H381 . 108.7 no
C37 . C38 . H382 . 108.4 no
H381 . C38 . H382 . 107.7 no
C37 . C38 . H383 . 110.6 no
H381 . C38 . H383 . 110.5 no
H382 . C38 . H383 . 110.8 no
C37 . C39 . H391 . 110.5 no
C37 . C39 . H393 . 111.0 no
H391 . C39 . H393 . 111.5 no
C37 . C39 . H392 . 108.2 no
H391 . C39 . H392 . 108.0 no
H393 . C39 . H392 . 107.5 no
C37 . C40 . H401 . 107.8 no
C37 . C40 . H403 . 111.2 no
H401 . C40 . H403 . 108.6 no
C37 . C40 . H402 . 111.2 no
H401 . C40 . H402 . 108.5 no
H403 . C40 . H402 . 109.4 no
C18 . C41 . C42 . 109.1(2) yes
C18 . C41 . C43 . 109.4(3) yes
C42 . C41 . C43 . 107.9(3) yes
C18 . C41 . C44 . 112.2(2) yes
C42 . C41 . C44 . 109.5(3) yes
C43 . C41 . C44 . 108.6(3) yes
C41 . C42 . H421 . 110.5 no
C41 . C42 . H423 . 109.0 no
H421 . C42 . H423 . 108.6 no
C41 . C42 . H422 . 110.6 no
H421 . C42 . H422 . 109.4 no
H423 . C42 . H422 . 108.6 no
C41 . C43 . H431 . 109.0 no
C41 . C43 . H433 . 111.2 no
H431 . C43 . H433 . 111.2 no
C41 . C43 . H432 . 107.1 no
H431 . C43 . H432 . 109.3 no
H433 . C43 . H432 . 109.1 no
C41 . C44 . H441 . 109.4 no
C41 . C44 . H443 . 108.7 no
H441 . C44 . H443 . 109.2 no
C41 . C44 . H442 . 108.9 no
H441 . C44 . H442 . 110.3 no
H443 . C44 . H442 . 110.4 no
C24 . C45 . C46 . 109.7(3) yes
C24 . C45 . C47 . 112.4(3) yes
C46 . C45 . C47 . 109.2(3) yes
C24 . C45 . C48 . 108.6(3) yes
C46 . C45 . C48 . 108.5(3) yes
C47 . C45 . C48 . 108.4(3) yes
C45 . C46 . H462 . 109.5 no
C45 . C46 . H461 . 110.0 no
H462 . C46 . H461 . 108.7 no
C45 . C46 . H463 . 112.5 no
H462 . C46 . H463 . 107.2 no
H461 . C46 . H463 . 109.0 no
C45 . C47 . H471 . 109.2 no
C45 . C47 . H472 . 108.8 no
H471 . C47 . H472 . 110.0 no
C45 . C47 . H473 . 109.8 no
H471 . C47 . H473 . 109.2 no
H472 . C47 . H473 . 109.8 no
C45 . C48 . H481 . 106.9 no
C45 . C48 . H482 . 109.7 no
H481 . C48 . H482 . 108.6 no
C45 . C48 . H483 . 111.0 no
H481 . C48 . H483 . 110.0 no
H482 . C48 . H483 . 110.6 no
Cl902 . C901 . Cl903 . 112.4(3) yes
Cl902 . C901 . Cl904 . 109.1(3) yes
Cl903 . C901 . Cl904 . 112.0(3) yes
Cl902 . C901 . H9011 . 107.5 no
Cl903 . C901 . H9011 . 107.9 no
Cl904 . C901 . H9011 . 107.7 no
Cl912 . C911 . Cl913 . 112.8(6) yes
Cl912 . C911 . Cl914 . 107.8(6) yes
Cl913 . C911 . Cl914 . 108.8(6) yes
Cl912 . C911 . H9111 . 109.5 no
Cl913 . C911 . H9111 . 109.4 no
Cl914 . C911 . H9111 . 108.5 no
C906 . C905 . H9051 . 107.8 no
C906 . C905 . H9053 . 110.3 no
H9051 . C905 . H9053 . 111.9 no
C906 . C905 . H9052 . 107.2 no
H9051 . C905 . H9052 . 108.8 no
H9053 . C905 . H9052 . 110.6 no
C905 . C906 . N907 . 168.4(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O32 . H321 . O30 . 127(3) 0.795(19) 2.30(3) 2.852(5) yes
O31 . H311 . O32 . 165(4) 0.792(19) 1.85(2) 2.626(5) yes
O30 . H301 . O31 2_656 135(3) 0.812(19) 2.26(3) 2.891(5) 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_7A12alt
_database_code_depnum_ccdc_archive 'CCDC 2068957'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2021-03-09 deposited with the CCDC.	2021-04-05 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                   15.2741(4)
_cell_length_b                   10.5413(3)
_cell_length_c                   11.1715(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.323(2)
_cell_angle_gamma                90
_cell_volume                     1797.24(8)

_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            2

_chemical_formula_sum            'C42 H48 O4 S2'
_chemical_formula_moiety         'C42 H48 O4 S2'
_chemical_compound_source        .
_chemical_formula_weight         680.97


_cell_measurement_reflns_used    19234
_cell_measurement_theta_min      4.76
_cell_measurement_theta_max      74.51
_cell_measurement_temperature    95

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.205
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_max          0.484

_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             727.996
_exptl_absorpt_coefficient_mu    1.665

_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.71
_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            27267
_diffrn_reflns_av_unetI/netI     0.035
_reflns_number_total             3627
_diffrn_reflns_av_R_equivalents  0.077

_diffrn_reflns_theta_min         2.895
_diffrn_reflns_theta_max         74.269
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        72.784
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   1.18
_oxford_diffrn_Wilson_scale      0.03

_atom_sites_solution_primary     other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.03
_refine_diff_density_max         1.02

_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3623
_oxford_refine_ls_R_factor_ref   0.0928
_refine_ls_R_factor_all          0.0928
_refine_ls_wR_factor_ref         0.2797
_refine_ls_wR_factor_all         0.2797
_refine_ls_goodness_of_fit_ref   1.0320
_refine_ls_shift/su_max          0.0001210
_refine_ls_shift/su_mean         0.0000098


_oxford_reflns_number_all        3623
_oxford_refine_ls_R_factor_all   0.0928
_oxford_refine_ls_wR_factor_all  0.2797

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3574
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_gt          0.2796


_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) + ( 0.04P)² +23.11P] 
 ,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 -0.1167(4) 0.6379(5) 0.8794(5) 0.0129 1.0000 Uani . . . . . .
C2 C 0.1354(4) 0.2677(5) 1.0232(5) 0.0141 1.0000 Uani . . . . . .
C3 C 0.1747(4) 0.3354(5) 0.9181(5) 0.0122 1.0000 Uani . . . . . .
C4 C 0.2654(4) 0.3420(5) 0.9044(5) 0.0128 1.0000 Uani . . . . . .
C5 C 0.3025(4) 0.4097(5) 0.8118(5) 0.0125 1.0000 Uani . . . . . .
C6 C 0.2469(4) 0.4786(5) 0.7323(5) 0.0134 1.0000 Uani . . . . . .
C7 C 0.1571(4) 0.4750(5) 0.7460(5) 0.0120 1.0000 Uani . . . . . .
S8 S 0.07338(9) 0.54855(14) 0.65843(13) 0.0147 1.0000 Uani . . . . . .
C9 C -0.0081(4) 0.4963(6) 0.7666(5) 0.0149 1.0000 Uani . . . . . .
C10 C -0.0871(4) 0.4402(6) 0.7064(5) 0.0137 1.0000 Uani . . . . . .
C11 C -0.1687(4) 0.4766(5) 0.7276(5) 0.0129 1.0000 Uani . . . . . .
C12 C -0.1812(4) 0.5786(5) 0.8158(5) 0.0141 1.0000 Uani . . . . . .
C13 C -0.0249(4) 0.6053(6) 0.8569(5) 0.0157 1.0000 Uani . . . . . .
C14 C 0.1223(3) 0.4017(5) 0.8366(5) 0.0102 1.0000 Uani . . . . . .
O15 O 0.0325(2) 0.3963(4) 0.8374(4) 0.0129 1.0000 Uani . . . . . .
O16 O 0.0375(3) 0.6563(4) 0.9084(4) 0.0194 1.0000 Uani . . . . . .
C17 C 0.4019(4) 0.4089(6) 0.7943(6) 0.0157 1.0000 Uani . . . . . .
C18 C 0.4531(4) 0.3467(6) 0.8989(6) 0.0213 1.0000 Uani . . . . . .
C19 C 0.4198(4) 0.3351(6) 0.6793(6) 0.0185 1.0000 Uani . . . . . .
C20 C 0.4365(4) 0.5449(6) 0.7810(7) 0.0244 1.0000 Uani . . . . . .
C21 C -0.2511(4) 0.4109(5) 0.6784(5) 0.0136 1.0000 Uani . . . . . .
C22 C -0.2300(4) 0.3057(6) 0.5887(6) 0.0189 1.0000 Uani . . . . . .
C23 C -0.3120(4) 0.5074(6) 0.6138(6) 0.0201 1.0000 Uani . . . . . .
C24 C -0.2984(4) 0.3507(6) 0.7827(6) 0.0224 1.0000 Uani . . . . . .
H121 H -0.2396 0.6048 0.8284 0.0177 1.0000 Uiso R . . . . .
H101 H -0.0795 0.3755 0.6486 0.0184 1.0000 Uiso R . . . . .
H231 H -0.3632 0.4657 0.5827 0.0251 1.0000 Uiso R . . . . .
H233 H -0.3281 0.5712 0.6688 0.0251 1.0000 Uiso R . . . . .
H232 H -0.2821 0.5452 0.5500 0.0251 1.0000 Uiso R . . . . .
H241 H -0.3501 0.3087 0.7539 0.0274 1.0000 Uiso R . . . . .
H243 H -0.3134 0.4153 0.8375 0.0274 1.0000 Uiso R . . . . .
H242 H -0.2604 0.2913 0.8221 0.0274 1.0000 Uiso R . . . . .
H221 H -0.2829 0.2670 0.5596 0.0232 1.0000 Uiso R . . . . .
H223 H -0.1937 0.2438 0.6275 0.0232 1.0000 Uiso R . . . . .
H222 H -0.2004 0.3415 0.5236 0.0232 1.0000 Uiso R . . . . .
H21 H 0.0824 0.2277 0.9968 0.0177 1.0000 Uiso R . . . . .
H22 H 0.1754 0.2055 1.0538 0.0177 1.0000 Uiso R . . . . .
H41 H 0.3031 0.2980 0.9598 0.0163 1.0000 Uiso R . . . . .
H61 H 0.2707 0.5273 0.6699 0.0168 1.0000 Uiso R . . . . .
H193 H 0.4810 0.3336 0.6674 0.0228 1.0000 Uiso R . . . . .
H192 H 0.3905 0.3751 0.6128 0.0228 1.0000 Uiso R . . . . .
H191 H 0.3989 0.2507 0.6866 0.0228 1.0000 Uiso R . . . . .
H203 H 0.4979 0.5421 0.7701 0.0298 1.0000 Uiso R . . . . .
H202 H 0.4081 0.5849 0.7138 0.0298 1.0000 Uiso R . . . . .
H201 H 0.4254 0.5917 0.8515 0.0298 1.0000 Uiso R . . . . .
H183 H 0.5139 0.3480 0.8840 0.0242 1.0000 Uiso R . . . . .
H182 H 0.4343 0.2614 0.9073 0.0242 1.0000 Uiso R . . . . .
H181 H 0.4431 0.3920 0.9706 0.0242 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          7.0(7)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33

1 0.614(7) 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.386(7) -1.0000 0.0000 -0.1110 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000
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 2_567 1.511(8) yes
C1 . C12 . 1.346(8) yes
C1 . C13 . 1.475(8) yes
C2 . C3 . 1.518(8) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.402(8) yes
C3 . C14 . 1.378(8) yes
C4 . C5 . 1.396(8) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.407(8) yes
C5 . C17 . 1.538(7) yes
C6 . C7 . 1.386(8) yes
C6 . H61 . 0.950 no
C7 . S8 . 1.759(6) yes
C7 . C14 . 1.395(8) yes
S8 . C9 . 1.854(6) yes
C9 . C10 . 1.481(8) yes
C9 . C13 . 1.556(8) yes
C9 . O15 . 1.442(7) yes
C10 . C11 . 1.334(8) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.476(8) yes
C11 . C21 . 1.520(8) yes
C12 . H121 . 0.950 no
C13 . O16 . 1.218(7) yes
C14 . O15 . 1.373(6) yes
C17 . C18 . 1.528(9) yes
C17 . C19 . 1.536(8) yes
C17 . C20 . 1.538(8) yes
C18 . H183 . 0.950 no
C18 . H182 . 0.950 no
C18 . H181 . 0.950 no
C19 . H193 . 0.950 no
C19 . H192 . 0.950 no
C19 . H191 . 0.950 no
C20 . H203 . 0.950 no
C20 . H202 . 0.950 no
C20 . H201 . 0.950 no
C21 . C22 . 1.537(8) yes
C21 . C23 . 1.538(8) yes
C21 . C24 . 1.533(8) yes
C22 . H221 . 0.950 no
C22 . H223 . 0.950 no
C22 . H222 . 0.950 no
C23 . H231 . 0.950 no
C23 . H233 . 0.950 no
C23 . H232 . 0.950 no
C24 . H241 . 0.950 no
C24 . H243 . 0.950 no
C24 . H242 . 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
C2 2_567 C1 . C12 . 122.0(5) yes
C2 2_567 C1 . C13 . 119.1(5) yes
C12 . C1 . C13 . 118.9(5) yes
C1 2_567 C2 . C3 . 109.9(5) yes
C1 2_567 C2 . H21 . 109.4 no
C3 . C2 . H21 . 109.1 no
C1 2_567 C2 . H22 . 109.4 no
C3 . C2 . H22 . 109.6 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 122.1(5) yes
C2 . C3 . C14 . 120.9(5) yes
C4 . C3 . C14 . 116.9(5) yes
C3 . C4 . C5 . 122.7(5) yes
C3 . C4 . H41 . 118.8 no
C5 . C4 . H41 . 118.5 no
C4 . C5 . C6 . 118.6(5) yes
C4 . C5 . C17 . 121.7(5) yes
C6 . C5 . C17 . 119.8(5) yes
C5 . C6 . C7 . 119.4(5) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 120.4 no
C6 . C7 . S8 . 128.8(5) yes
C6 . C7 . C14 . 120.2(5) yes
S8 . C7 . C14 . 111.0(4) yes
C7 . S8 . C9 . 89.9(3) yes
S8 . C9 . C10 . 112.2(4) yes
S8 . C9 . C13 . 109.6(4) yes
C10 . C9 . C13 . 115.9(5) yes
S8 . C9 . O15 . 106.8(4) yes
C10 . C9 . O15 . 106.4(5) yes
C13 . C9 . O15 . 105.2(5) yes
C9 . C10 . C11 . 123.6(5) yes
C9 . C10 . H101 . 118.4 no
C11 . C10 . H101 . 117.9 no
C10 . C11 . C12 . 118.4(5) yes
C10 . C11 . C21 . 124.8(5) yes
C12 . C11 . C21 . 116.5(5) yes
C11 . C12 . C1 . 125.4(5) yes
C11 . C12 . H121 . 117.3 no
C1 . C12 . H121 . 117.3 no
C9 . C13 . C1 . 117.7(5) yes
C9 . C13 . O16 . 119.1(5) yes
C1 . C13 . O16 . 123.1(6) yes
C7 . C14 . C3 . 122.1(5) yes
C7 . C14 . O15 . 116.0(5) yes
C3 . C14 . O15 . 121.9(5) yes
C9 . O15 . C14 . 112.0(4) yes
C5 . C17 . C18 . 112.5(5) yes
C5 . C17 . C19 . 108.6(5) yes
C18 . C17 . C19 . 108.7(5) yes
C5 . C17 . C20 . 110.6(5) yes
C18 . C17 . C20 . 107.8(5) yes
C19 . C17 . C20 . 108.6(5) yes
C17 . C18 . H183 . 109.4 no
C17 . C18 . H182 . 109.5 no
H183 . C18 . H182 . 109.5 no
C17 . C18 . H181 . 109.5 no
H183 . C18 . H181 . 109.5 no
H182 . C18 . H181 . 109.5 no
C17 . C19 . H193 . 109.6 no
C17 . C19 . H192 . 109.6 no
H193 . C19 . H192 . 109.5 no
C17 . C19 . H191 . 109.3 no
H193 . C19 . H191 . 109.5 no
H192 . C19 . H191 . 109.5 no
C17 . C20 . H203 . 109.1 no
C17 . C20 . H202 . 110.0 no
H203 . C20 . H202 . 109.5 no
C17 . C20 . H201 . 109.3 no
H203 . C20 . H201 . 109.5 no
H202 . C20 . H201 . 109.5 no
C11 . C21 . C22 . 111.9(5) yes
C11 . C21 . C23 . 110.1(5) yes
C22 . C21 . C23 . 108.1(5) yes
C11 . C21 . C24 . 108.8(5) yes
C22 . C21 . C24 . 108.3(5) yes
C23 . C21 . C24 . 109.6(5) yes
C21 . C22 . H221 . 109.6 no
C21 . C22 . H223 . 109.4 no
H221 . C22 . H223 . 109.5 no
C21 . C22 . H222 . 109.4 no
H221 . C22 . H222 . 109.5 no
H223 . C22 . H222 . 109.5 no
C21 . C23 . H231 . 109.8 no
C21 . C23 . H233 . 109.4 no
H231 . C23 . H233 . 109.5 no
C21 . C23 . H232 . 109.2 no
H231 . C23 . H232 . 109.5 no
H233 . C23 . H232 . 109.5 no
C21 . C24 . H241 . 110.3 no
C21 . C24 . H243 . 109.1 no
H241 . C24 . H243 . 109.5 no
C21 . C24 . H242 . 109.1 no
H241 . C24 . H242 . 109.5 no
H243 . C24 . H242 . 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
C10 . H101 . O16 4_546 152 0.95 2.49 3.355(8) yes




loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
10 8 1 x .
-2 2 1 x .
-1 8 8 x .
-4 0 8 x .
