# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_TL430b
_database_code_depnum_ccdc_archive 'CCDC 1943887'
loop_
_audit_author_name
_audit_author_address
'Martin Babor'
;UTC Prague
Czech Republic
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;

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

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

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

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

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

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   18.5665(5)
_cell_length_b                   21.0808(6)
_cell_length_c                   13.5866(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.8797(9)
_cell_angle_gamma                90
_cell_volume                     5162.5(3)

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

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


_cell_formula_units_Z            4

# Given Formula = C46 H60 N1 O13 S4 
# Dc =      1.24 Fooo =   2044.00 Mu =     21.83 M =    963.25
# Found Formula = C47 H63.00 N1 O15 S4 
# Dc =      1.30 FOOO =   2143.99 Mu =     22.38 M =   1010.27

_chemical_formula_sum            'C47 H63 N O15 S4'
_chemical_formula_moiety         'C46 H60 O13 S4, C H3 N O2'
_chemical_compound_source        ?
_chemical_formula_weight         1010.27


_cell_measurement_reflns_used    163
_cell_measurement_theta_min      13
_cell_measurement_theta_max      58
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.228
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_max          0.510

_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2143.986
_exptl_absorpt_coefficient_mu    2.238

# Sheldrick geometric approximatio 0.45 0.60 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.60
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            94775
_reflns_number_total             10176
_diffrn_reflns_av_R_equivalents  0.035
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10176 
# Theoretical number of reflections is about 20380 


_diffrn_reflns_theta_min         2.451
_diffrn_reflns_theta_max         72.225
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        72.225
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -22
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   1.66
_oxford_diffrn_Wilson_scale      83.96

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

_refine_diff_density_min         -0.36
_refine_diff_density_max         0.55


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         10175
_refine_ls_number_restraints     46
_refine_ls_number_parameters     633
_oxford_refine_ls_R_factor_ref   0.0390
_refine_ls_wR_factor_ref         0.0943
_refine_ls_goodness_of_fit_ref   1.0066
_refine_ls_shift/su_max          0.0016695
_refine_ls_shift/su_mean         0.0001106


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10175
_refine_ls_R_factor_all          0.0390
_refine_ls_wR_factor_all         0.0943

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9358
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_gt          0.0910

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 3.85P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.21075(9) 0.40163(7) 0.09681(12) 0.0208 1.0000 Uani . . . . . .
S2 S 0.11352(2) 0.413713(19) 0.05464(3) 0.0229 1.0000 Uani . . . . . .
C3 C 0.09543(8) 0.45576(8) -0.06250(12) 0.0210 1.0000 Uani . . . . . .
C4 C 0.04707(9) 0.42594(8) -0.14358(12) 0.0231 1.0000 Uani . . . . . .
C5 C 0.02157(9) 0.45634(8) -0.23564(12) 0.0245 1.0000 Uani . . . . . .
C6 C 0.04510(9) 0.51824(8) -0.24345(13) 0.0253 1.0000 Uani . . . . . .
C7 C 0.09355(9) 0.54844(7) -0.16321(12) 0.0223 1.0000 Uani . . . . . .
S8 S 0.11006(2) 0.630291(18) -0.18260(3) 0.0250 1.0000 Uani . . . . . .
C9 C 0.20571(9) 0.64426(7) -0.17431(12) 0.0211 1.0000 Uani . . . . . .
C10 C 0.23444(9) 0.70094(7) -0.12859(13) 0.0243 1.0000 Uani . . . . . .
C11 C 0.30587(9) 0.72111(7) -0.12951(13) 0.0234 1.0000 Uani . . . . . .
C12 C 0.34871(9) 0.68073(7) -0.17318(12) 0.0209 1.0000 Uani . . . . . .
C13 C 0.31985(8) 0.62373(7) -0.21795(11) 0.0182 1.0000 Uani . . . . . .
S14 S 0.38041(2) 0.571937(16) -0.26202(3) 0.0167 1.0000 Uani . . . . . .
C15 C 0.38263(8) 0.50281(7) -0.18715(11) 0.0165 1.0000 Uani . . . . . .
C16 C 0.37438(9) 0.44473(7) -0.23640(11) 0.0200 1.0000 Uani . . . . . .
C17 C 0.38058(9) 0.38709(7) -0.18554(11) 0.0195 1.0000 Uani . . . . . .
C18 C 0.39310(8) 0.39153(7) -0.07780(11) 0.0164 1.0000 Uani . . . . . .
S19 S 0.38752(2) 0.328395(16) 0.00870(3) 0.0170 1.0000 Uani . . . . . .
C20 C 0.32647(9) 0.36061(7) 0.08013(11) 0.0176 1.0000 Uani . . . . . .
C21 C 0.35901(8) 0.38161(7) 0.17787(11) 0.0181 1.0000 Uani . . . . . .
C22 C 0.31890(9) 0.41401(7) 0.23661(11) 0.0195 1.0000 Uani . . . . . .
C23 C 0.24445(9) 0.42488(8) 0.19296(12) 0.0220 1.0000 Uani . . . . . .
C24 C 0.25018(9) 0.36768(7) 0.03887(11) 0.0195 1.0000 Uani . . . . . .
C25 C 0.41106(8) 0.45000(7) -0.02782(11) 0.0160 1.0000 Uani . . . . . .
C26 C 0.40171(8) 0.50688(7) -0.08232(11) 0.0159 1.0000 Uani . . . . . .
C27 C 0.24734(9) 0.60499(7) -0.22198(11) 0.0191 1.0000 Uani . . . . . .
C28 C 0.12119(9) 0.51726(8) -0.07088(12) 0.0217 1.0000 Uani . . . . . .
O29 O 0.09184(7) 0.45396(7) 0.12781(9) 0.0339 1.0000 Uani . . . . . .
O30 O 0.07840(7) 0.35284(6) 0.03408(9) 0.0318 1.0000 Uani . . . . . .
O31 O 0.45954(6) 0.32266(5) 0.07744(8) 0.0234 1.0000 Uani . . . . . .
O32 O 0.35477(7) 0.27236(5) -0.04225(8) 0.0253 1.0000 Uani . . . . . .
O33 O 0.45326(6) 0.60015(5) -0.23662(8) 0.0216 1.0000 Uani . . . . . .
O34 O 0.34994(7) 0.55498(5) -0.36612(8) 0.0240 1.0000 Uani . . . . . .
O35 O 0.09086(8) 0.66624(6) -0.10286(12) 0.0388 1.0000 Uani . . . . . .
O36 O 0.07147(7) 0.64393(6) -0.28558(11) 0.0367 1.0000 Uani . . . . . .
C37 C -0.03177(10) 0.42459(9) -0.32777(13) 0.0298 1.0000 Uani . . . . . .
C38 C -0.10017(12) 0.46510(12) -0.36100(16) 0.0474 1.0000 Uani . . . . . .
C39 C 0.00937(13) 0.41915(11) -0.41324(15) 0.0442 1.0000 Uani . . . . . .
C40 C -0.05387(13) 0.35799(11) -0.30120(16) 0.0459 1.0000 Uani . . . . . .
C41 C 0.35828(9) 0.44061(8) 0.34084(12) 0.0243 1.0000 Uani . . . . . .
C42 C 0.30363(12) 0.45885(12) 0.40335(14) 0.0429 1.0000 Uani . . . . . .
C43 C 0.40207(13) 0.49979(10) 0.32307(15) 0.0438 1.0000 Uani . . . . . .
C44 C 0.41296(11) 0.39199(10) 0.40002(13) 0.0354 1.0000 Uani . . . . . .
C45 C 0.38048(11) 0.32588(8) -0.24847(12) 0.0284 1.0000 Uani . . . . . .
C46 C 0.30623(12) 0.29092(9) -0.26628(15) 0.0399 1.0000 Uani . . . . . .
C47 C 0.39304(16) 0.34302(9) -0.35394(15) 0.0492 1.0000 Uani . . . . . .
C48 C 0.44673(11) 0.28368(8) -0.19904(14) 0.0332 1.0000 Uani . . . . . .
C49 C 0.33611(10) 0.78413(8) -0.07931(16) 0.0332 1.0000 Uani . . . . . .
C50 C 0.27854(12) 0.83646(9) -0.1102(2) 0.0466 1.0000 Uani . . . . . .
C51 C 0.40762(14) 0.80345(11) -0.1060(3) 0.0726 1.0000 Uani . . . . . .
C52 C 0.35025(18) 0.77612(12) 0.0374(2) 0.0667 1.0000 Uani . . . . . .
O53 O 0.17561(7) 0.54335(6) 0.00369(9) 0.0300 1.0000 Uani . . . . . .
C54 C 0.15397(15) 0.58174(11) 0.07993(17) 0.0515 1.0000 Uani . . . . . .
O55 O 0.21515(7) 0.34504(6) -0.05468(8) 0.0268 1.0000 Uani D U . . . .
O59 O 0.43775(6) 0.45611(5) 0.07361(7) 0.0188 1.0000 Uani . . . . . .
O60 O 0.41734(6) 0.56441(5) -0.03659(8) 0.0205 1.0000 Uani . . . . . .
C61 C 0.37769(12) 0.58040(8) 0.03918(14) 0.0348 1.0000 Uani . . . . . .
O62 O 0.22066(6) 0.54774(5) -0.26205(9) 0.0242 1.0000 Uani . . . . . .
C63 C 0.18608(11) 0.54778(10) -0.36967(14) 0.0366 1.0000 Uani . . . . . .
C64 C 0.04323(12) 0.74876(11) -0.44407(18) 0.0460 1.0000 Uani . . . . . .
N65 N 0.12353(10) 0.73866(8) -0.41410(13) 0.0379 1.0000 Uani . . . . . .
O66 O 0.14983(10) 0.69832(9) -0.45794(14) 0.0570 1.0000 Uani . . . . . .
O67 O 0.15966(12) 0.77093(8) -0.34634(14) 0.0649 1.0000 Uani . . . . . .
H541 H 0.1799 0.6211 0.0833 0.0774 1.0000 Uiso R . . . . .
H542 H 0.1023 0.5898 0.0616 0.0781 1.0000 Uiso R . . . . .
H543 H 0.1681 0.5612 0.1437 0.0787 1.0000 Uiso R . . . . .
H633 H 0.1712 0.5051 -0.3883 0.0569 1.0000 Uiso R . . . . .
H631 H 0.2197 0.5638 -0.4073 0.0564 1.0000 Uiso R . . . . .
H632 H 0.1426 0.5738 -0.3825 0.0557 1.0000 Uiso R . . . . .
H161 H 0.3642 0.4457 -0.3078 0.0238 1.0000 Uiso R . . . . .
H613 H 0.3822 0.6244 0.0472 0.0537 1.0000 Uiso R . . . . .
H612 H 0.3264 0.5681 0.0178 0.0547 1.0000 Uiso R . . . . .
H611 H 0.3999 0.5603 0.1028 0.0530 1.0000 Uiso R . . . . .
H463 H 0.3073 0.2549 -0.3083 0.0601 1.0000 Uiso R . . . . .
H461 H 0.2673 0.3192 -0.2979 0.0590 1.0000 Uiso R . . . . .
H462 H 0.2968 0.2759 -0.2043 0.0597 1.0000 Uiso R . . . . .
H481 H 0.4508 0.2481 -0.2416 0.0499 1.0000 Uiso R . . . . .
H482 H 0.4928 0.3086 -0.1888 0.0500 1.0000 Uiso R . . . . .
H483 H 0.4430 0.2669 -0.1347 0.0487 1.0000 Uiso R . . . . .
H472 H 0.4000 0.3044 -0.3898 0.0735 1.0000 Uiso R . . . . .
H471 H 0.4368 0.3698 -0.3483 0.0739 1.0000 Uiso R . . . . .
H473 H 0.3496 0.3651 -0.3918 0.0723 1.0000 Uiso R . . . . .
H121 H 0.3969 0.6908 -0.1725 0.0244 1.0000 Uiso R . . . . .
H101 H 0.2042 0.7259 -0.0987 0.0296 1.0000 Uiso R . . . . .
H501 H 0.2986 0.8759 -0.0795 0.0693 1.0000 Uiso R . . . . .
H503 H 0.2666 0.8415 -0.1826 0.0704 1.0000 Uiso R . . . . .
H502 H 0.2329 0.8276 -0.0905 0.0693 1.0000 Uiso R . . . . .
H511 H 0.4227 0.8443 -0.0735 0.1081 1.0000 Uiso R . . . . .
H512 H 0.3937 0.8082 -0.1826 0.1076 1.0000 Uiso R . . . . .
H513 H 0.4454 0.7708 -0.0819 0.1083 1.0000 Uiso R . . . . .
H522 H 0.3659 0.8161 0.0699 0.0997 1.0000 Uiso R . . . . .
H523 H 0.3913 0.7458 0.0568 0.1003 1.0000 Uiso R . . . . .
H521 H 0.3060 0.7599 0.0576 0.1007 1.0000 Uiso R . . . . .
H61 H 0.0271 0.5404 -0.3038 0.0298 1.0000 Uiso R . . . . .
H41 H 0.0316 0.3848 -0.1346 0.0277 1.0000 Uiso R . . . . .
H402 H -0.0874 0.3398 -0.3608 0.0685 1.0000 Uiso R . . . . .
H401 H -0.0797 0.3585 -0.2452 0.0689 1.0000 Uiso R . . . . .
H403 H -0.0105 0.3291 -0.2830 0.0682 1.0000 Uiso R . . . . .
H391 H -0.0243 0.4014 -0.4739 0.0647 1.0000 Uiso R . . . . .
H392 H 0.0257 0.4619 -0.4304 0.0655 1.0000 Uiso R . . . . .
H393 H 0.0538 0.3917 -0.3922 0.0656 1.0000 Uiso R . . . . .
H383 H -0.1340 0.4439 -0.4165 0.0705 1.0000 Uiso R . . . . .
H381 H -0.0863 0.5062 -0.3843 0.0704 1.0000 Uiso R . . . . .
H382 H -0.1236 0.4706 -0.3035 0.0711 1.0000 Uiso R . . . . .
H231 H 0.2157 0.4468 0.2283 0.0256 1.0000 Uiso R . . . . .
H211 H 0.4097 0.3748 0.2041 0.0223 1.0000 Uiso R . . . . .
H422 H 0.3297 0.4744 0.4680 0.0631 1.0000 Uiso R . . . . .
H421 H 0.2692 0.4919 0.3714 0.0637 1.0000 Uiso R . . . . .
H423 H 0.2754 0.4217 0.4137 0.0622 1.0000 Uiso R . . . . .
H441 H 0.4347 0.4097 0.4651 0.0527 1.0000 Uiso R . . . . .
H442 H 0.4517 0.3821 0.3657 0.0528 1.0000 Uiso R . . . . .
H443 H 0.3872 0.3531 0.4096 0.0534 1.0000 Uiso R . . . . .
H432 H 0.4277 0.5171 0.3885 0.0646 1.0000 Uiso R . . . . .
H433 H 0.3674 0.5319 0.2881 0.0641 1.0000 Uiso R . . . . .
H431 H 0.4383 0.4901 0.2837 0.0651 1.0000 Uiso R . . . . .
H642 H 0.0242 0.7457 -0.3863 0.0707 1.0000 Uiso R . . . . .
H643 H 0.0335 0.7899 -0.4734 0.0704 1.0000 Uiso R . . . . .
H641 H 0.0213 0.7170 -0.4928 0.0693 1.0000 Uiso R . . . . .
H591 H 0.4662 0.4285 0.0969 0.0291 1.0000 Uiso R . . . . .
C570 C 0.1414(8) 0.2581(7) -0.1472(10) 0.0433 0.58(4) Uani D . P 1 1 .
C571 C 0.1396(11) 0.2721(11) -0.1663(16) 0.0487 0.42(4) Uani D . P 1 2 .
C580 C 0.1271(7) 0.1872(7) -0.1513(18) 0.0657 0.58(4) Uani D . P 1 1 .
C581 C 0.1232(9) 0.2016(11) -0.1885(19) 0.0626 0.42(4) Uani D . P 1 2 .
C560 C 0.1929(7) 0.2771(6) -0.0447(10) 0.0300 0.58(4) Uani D U P 1 1 .
C561 C 0.1893(10) 0.2800(8) -0.0655(14) 0.0315 0.42(4) Uani D U P 1 2 .
H5701 H 0.1652 0.2680 -0.2022 0.0413 0.58(4) Uiso R . P 1 1 .
H5702 H 0.0940 0.2801 -0.1543 0.0397 0.58(4) Uiso R . P 1 1 .
H5711 H 0.1639 0.2897 -0.2178 0.0704 0.42(4) Uiso R . P 1 2 .
H5712 H 0.0933 0.2954 -0.1713 0.0703 0.42(4) Uiso R . P 1 2 .
H5801 H 0.0904 0.1758 -0.2121 0.0951 0.58(4) Uiso R . P 1 1 .
H5803 H 0.1724 0.1646 -0.1504 0.0947 0.58(4) Uiso R . P 1 1 .
H5802 H 0.1111 0.1739 -0.0914 0.0949 0.58(4) Uiso R . P 1 1 .
H5812 H 0.0883 0.1969 -0.2526 0.0907 0.42(4) Uiso R . P 1 2 .
H5811 H 0.1686 0.1801 -0.1905 0.0909 0.42(4) Uiso R . P 1 2 .
H5813 H 0.1036 0.1850 -0.1338 0.0917 0.42(4) Uiso R . P 1 2 .
H5601 H 0.2387 0.2507 -0.0299 0.0449 0.58(4) Uiso R . P 1 1 .
H5602 H 0.1682 0.2729 0.0136 0.0450 0.58(4) Uiso R . P 1 1 .
H5611 H 0.2332 0.2516 -0.0565 0.0286 0.42(4) Uiso R . P 1 2 .
H5612 H 0.1603 0.2730 -0.0141 0.0290 0.42(4) Uiso R . P 1 2 .

_refine_ls_extinction_coef       89(7)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.10970(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S2 . 1.7764(16) yes
C1 . C23 . 1.395(2) yes
C1 . C24 . 1.394(2) yes
S2 . C3 . 1.7819(16) yes
S2 . O29 . 1.4360(13) yes
S2 . O30 . 1.4361(13) yes
C3 . C4 . 1.393(2) yes
C3 . C28 . 1.396(2) yes
C4 . C5 . 1.384(2) yes
C4 . H41 . 0.931 no
C5 . C6 . 1.388(2) yes
C5 . C37 . 1.549(2) yes
C6 . C7 . 1.390(2) yes
C6 . H61 . 0.934 no
C7 . S8 . 1.7830(16) yes
C7 . C28 . 1.400(2) yes
S8 . C9 . 1.7769(16) yes
S8 . O35 . 1.4354(14) yes
S8 . O36 . 1.4397(14) yes
C9 . C10 . 1.392(2) yes
C9 . C27 . 1.394(2) yes
C10 . C11 . 1.396(2) yes
C10 . H101 . 0.932 no
C11 . C12 . 1.391(2) yes
C11 . C49 . 1.537(2) yes
C12 . C13 . 1.394(2) yes
C12 . H121 . 0.917 no
C13 . S14 . 1.7714(15) yes
C13 . C27 . 1.391(2) yes
S14 . C15 . 1.7720(14) yes
S14 . O33 . 1.4415(12) yes
S14 . O34 . 1.4369(11) yes
C15 . C16 . 1.386(2) yes
C15 . C26 . 1.385(2) yes
C16 . C17 . 1.389(2) yes
C16 . H161 . 0.943 no
C17 . C18 . 1.429(2) yes
C17 . C45 . 1.548(2) yes
C18 . S19 . 1.7948(14) yes
C18 . C25 . 1.408(2) yes
S19 . C20 . 1.7932(15) yes
S19 . O31 . 1.4406(12) yes
S19 . O32 . 1.4292(11) yes
C20 . C21 . 1.393(2) yes
C20 . C24 . 1.401(2) yes
C21 . C22 . 1.394(2) yes
C21 . H211 . 0.935 no
C22 . C23 . 1.386(2) yes
C22 . C41 . 1.535(2) yes
C23 . H231 . 0.923 no
C24 . O55 . 1.3674(18) yes
C25 . C26 . 1.398(2) yes
C25 . O59 . 1.3542(17) yes
C26 . O60 . 1.3619(17) yes
C27 . O62 . 1.3670(18) yes
C28 . O53 . 1.3634(19) yes
C37 . C38 . 1.507(3) yes
C37 . C39 . 1.540(3) yes
C37 . C40 . 1.530(3) yes
C38 . H383 . 0.967 no
C38 . H381 . 0.978 no
C38 . H382 . 0.987 no
C39 . H391 . 0.981 no
C39 . H392 . 0.995 no
C39 . H393 . 0.991 no
C40 . H402 . 0.974 no
C40 . H401 . 0.992 no
C40 . H403 . 0.992 no
C41 . C42 . 1.521(2) yes
C41 . C43 . 1.539(3) yes
C41 . C44 . 1.528(2) yes
C42 . H422 . 0.954 no
C42 . H421 . 0.974 no
C42 . H423 . 0.971 no
C43 . H432 . 0.974 no
C43 . H433 . 0.975 no
C43 . H431 . 0.976 no
C44 . H441 . 0.955 no
C44 . H442 . 0.969 no
C44 . H443 . 0.974 no
C45 . C46 . 1.530(3) yes
C45 . C47 . 1.549(2) yes
C45 . C48 . 1.536(3) yes
C46 . H463 . 0.953 no
C46 . H461 . 0.956 no
C46 . H462 . 0.955 no
C47 . H472 . 0.973 no
C47 . H471 . 0.978 no
C47 . H473 . 0.966 no
C48 . H481 . 0.961 no
C48 . H482 . 0.985 no
C48 . H483 . 0.961 no
C49 . C50 . 1.523(3) yes
C49 . C51 . 1.514(3) yes
C49 . C52 . 1.553(3) yes
C50 . H501 . 0.964 no
C50 . H503 . 0.961 no
C50 . H502 . 0.966 no
C51 . H511 . 0.977 no
C51 . H512 . 1.016 no
C51 . H513 . 0.981 no
C52 . H522 . 0.965 no
C52 . H523 . 0.981 no
C52 . H521 . 0.987 no
O53 . C54 . 1.445(2) yes
C54 . H541 . 0.955 no
C54 . H542 . 0.946 no
C54 . H543 . 0.947 no
O55 . C560 . 1.505(12) yes
O55 . C561 . 1.447(17) yes
O59 . H591 . 0.799 no
O60 . C61 . 1.442(2) yes
C61 . H613 . 0.936 no
C61 . H612 . 0.962 no
C61 . H611 . 0.962 no
O62 . C63 . 1.449(2) yes
C63 . H633 . 0.956 no
C63 . H631 . 0.958 no
C63 . H632 . 0.957 no
C64 . N65 . 1.464(3) yes
C64 . H642 . 0.937 no
C64 . H643 . 0.953 no
C64 . H641 . 0.961 no
N65 . O66 . 1.207(2) yes
N65 . O67 . 1.210(2) yes
C570 . C580 . 1.517(10) yes
C570 . C560 . 1.542(13) yes
C570 . H5701 . 0.977 no
C570 . H5702 . 0.979 no
C571 . C581 . 1.532(15) yes
C571 . C561 . 1.466(16) yes
C571 . H5711 . 0.991 no
C571 . H5712 . 0.980 no
C580 . H5801 . 0.967 no
C580 . H5803 . 0.965 no
C580 . H5802 . 0.971 no
C581 . H5812 . 0.957 no
C581 . H5811 . 0.964 no
C581 . H5813 . 0.968 no
C560 . H5601 . 0.995 no
C560 . H5602 . 1.011 no
C561 . H5611 . 0.995 no
C561 . H5612 . 0.990 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C23 . 116.38(12) yes
S2 . C1 . C24 . 121.47(12) yes
C23 . C1 . C24 . 122.06(14) yes
C1 . S2 . C3 . 108.58(7) yes
C1 . S2 . O29 . 107.06(7) yes
C3 . S2 . O29 . 107.47(8) yes
C1 . S2 . O30 . 108.27(8) yes
C3 . S2 . O30 . 106.93(7) yes
O29 . S2 . O30 . 118.23(8) yes
S2 . C3 . C4 . 115.44(12) yes
S2 . C3 . C28 . 122.68(12) yes
C4 . C3 . C28 . 121.53(15) yes
C3 . C4 . C5 . 121.45(15) yes
C3 . C4 . H41 . 118.5 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 117.29(15) yes
C4 . C5 . C37 . 122.96(15) yes
C6 . C5 . C37 . 119.74(15) yes
C5 . C6 . C7 . 121.79(15) yes
C5 . C6 . H61 . 119.0 no
C7 . C6 . H61 . 119.2 no
C6 . C7 . S8 . 115.41(12) yes
C6 . C7 . C28 . 121.12(15) yes
S8 . C7 . C28 . 123.21(12) yes
C7 . S8 . C9 . 110.83(7) yes
C7 . S8 . O35 . 108.46(8) yes
C9 . S8 . O35 . 106.86(8) yes
C7 . S8 . O36 . 105.88(8) yes
C9 . S8 . O36 . 106.58(8) yes
O35 . S8 . O36 . 118.18(9) yes
S8 . C9 . C10 . 116.14(12) yes
S8 . C9 . C27 . 121.96(12) yes
C10 . C9 . C27 . 121.41(14) yes
C9 . C10 . C11 . 121.38(15) yes
C9 . C10 . H101 . 118.2 no
C11 . C10 . H101 . 120.4 no
C10 . C11 . C12 . 117.32(14) yes
C10 . C11 . C49 . 120.42(15) yes
C12 . C11 . C49 . 122.19(15) yes
C11 . C12 . C13 . 120.93(15) yes
C11 . C12 . H121 . 120.6 no
C13 . C12 . H121 . 118.4 no
C12 . C13 . S14 . 118.03(12) yes
C12 . C13 . C27 . 121.92(14) yes
S14 . C13 . C27 . 119.88(11) yes
C13 . S14 . C15 . 104.02(7) yes
C13 . S14 . O33 . 107.45(7) yes
C15 . S14 . O33 . 108.10(7) yes
C13 . S14 . O34 . 110.73(7) yes
C15 . S14 . O34 . 108.05(7) yes
O33 . S14 . O34 . 117.62(7) yes
S14 . C15 . C16 . 117.69(11) yes
S14 . C15 . C26 . 120.28(11) yes
C16 . C15 . C26 . 121.50(13) yes
C15 . C16 . C17 . 123.11(13) yes
C15 . C16 . H161 . 116.7 no
C17 . C16 . H161 . 120.2 no
C16 . C17 . C18 . 115.22(13) yes
C16 . C17 . C45 . 117.75(13) yes
C18 . C17 . C45 . 126.79(13) yes
C17 . C18 . S19 . 126.97(11) yes
C17 . C18 . C25 . 120.84(13) yes
S19 . C18 . C25 . 112.18(10) yes
C18 . S19 . C20 . 102.52(7) yes
C18 . S19 . O31 . 107.24(7) yes
C20 . S19 . O31 . 106.84(7) yes
C18 . S19 . O32 . 112.36(7) yes
C20 . S19 . O32 . 108.93(7) yes
O31 . S19 . O32 . 117.75(7) yes
S19 . C20 . C21 . 116.78(12) yes
S19 . C20 . C24 . 122.24(11) yes
C21 . C20 . C24 . 120.90(14) yes
C20 . C21 . C22 . 122.18(14) yes
C20 . C21 . H211 . 118.8 no
C22 . C21 . H211 . 119.0 no
C21 . C22 . C23 . 116.80(14) yes
C21 . C22 . C41 . 120.36(14) yes
C23 . C22 . C41 . 122.65(14) yes
C1 . C23 . C22 . 121.31(15) yes
C1 . C23 . H231 . 118.6 no
C22 . C23 . H231 . 120.1 no
C20 . C24 . C1 . 116.50(13) yes
C20 . C24 . O55 . 123.01(14) yes
C1 . C24 . O55 . 120.45(14) yes
C18 . C25 . C26 . 120.69(13) yes
C18 . C25 . O59 . 124.09(13) yes
C26 . C25 . O59 . 115.22(12) yes
C25 . C26 . C15 . 117.39(13) yes
C25 . C26 . O60 . 122.44(13) yes
C15 . C26 . O60 . 119.88(13) yes
C9 . C27 . C13 . 116.88(14) yes
C9 . C27 . O62 . 121.40(14) yes
C13 . C27 . O62 . 121.41(14) yes
C7 . C28 . C3 . 116.74(14) yes
C7 . C28 . O53 . 121.56(14) yes
C3 . C28 . O53 . 121.43(15) yes
C5 . C37 . C38 . 109.07(15) yes
C5 . C37 . C39 . 107.75(15) yes
C38 . C37 . C39 . 110.56(17) yes
C5 . C37 . C40 . 111.18(14) yes
C38 . C37 . C40 . 109.65(18) yes
C39 . C37 . C40 . 108.61(17) yes
C37 . C38 . H383 . 108.4 no
C37 . C38 . H381 . 109.3 no
H383 . C38 . H381 . 109.2 no
C37 . C38 . H382 . 109.2 no
H383 . C38 . H382 . 110.1 no
H381 . C38 . H382 . 110.7 no
C37 . C39 . H391 . 109.3 no
C37 . C39 . H392 . 110.1 no
H391 . C39 . H392 . 108.4 no
C37 . C39 . H393 . 110.8 no
H391 . C39 . H393 . 109.7 no
H392 . C39 . H393 . 108.5 no
C37 . C40 . H402 . 108.6 no
C37 . C40 . H401 . 112.2 no
H402 . C40 . H401 . 108.1 no
C37 . C40 . H403 . 112.0 no
H402 . C40 . H403 . 106.5 no
H401 . C40 . H403 . 109.1 no
C22 . C41 . C42 . 111.93(14) yes
C22 . C41 . C43 . 107.69(14) yes
C42 . C41 . C43 . 109.32(17) yes
C22 . C41 . C44 . 110.47(14) yes
C42 . C41 . C44 . 108.89(15) yes
C43 . C41 . C44 . 108.47(16) yes
C41 . C42 . H422 . 110.0 no
C41 . C42 . H421 . 112.8 no
H422 . C42 . H421 . 107.4 no
C41 . C42 . H423 . 109.4 no
H422 . C42 . H423 . 108.5 no
H421 . C42 . H423 . 108.7 no
C41 . C43 . H432 . 108.8 no
C41 . C43 . H433 . 109.1 no
H432 . C43 . H433 . 107.8 no
C41 . C43 . H431 . 112.1 no
H432 . C43 . H431 . 109.2 no
H433 . C43 . H431 . 109.9 no
C41 . C44 . H441 . 107.7 no
C41 . C44 . H442 . 111.6 no
H441 . C44 . H442 . 109.4 no
C41 . C44 . H443 . 110.5 no
H441 . C44 . H443 . 108.6 no
H442 . C44 . H443 . 109.1 no
C17 . C45 . C46 . 111.75(15) yes
C17 . C45 . C47 . 109.64(13) yes
C46 . C45 . C47 . 107.22(17) yes
C17 . C45 . C48 . 110.28(14) yes
C46 . C45 . C48 . 112.75(15) yes
C47 . C45 . C48 . 104.90(16) yes
C45 . C46 . H463 . 109.3 no
C45 . C46 . H461 . 109.0 no
H463 . C46 . H461 . 110.5 no
C45 . C46 . H462 . 111.7 no
H463 . C46 . H462 . 107.3 no
H461 . C46 . H462 . 108.9 no
C45 . C47 . H472 . 109.6 no
C45 . C47 . H471 . 111.7 no
H472 . C47 . H471 . 108.3 no
C45 . C47 . H473 . 108.3 no
H472 . C47 . H473 . 109.3 no
H471 . C47 . H473 . 109.6 no
C45 . C48 . H481 . 111.1 no
C45 . C48 . H482 . 109.3 no
H481 . C48 . H482 . 108.0 no
C45 . C48 . H483 . 112.6 no
H481 . C48 . H483 . 107.1 no
H482 . C48 . H483 . 108.5 no
C11 . C49 . C50 . 110.26(15) yes
C11 . C49 . C51 . 112.00(16) yes
C50 . C49 . C51 . 109.69(19) yes
C11 . C49 . C52 . 108.26(16) yes
C50 . C49 . C52 . 107.20(19) yes
C51 . C49 . C52 . 109.3(2) yes
C49 . C50 . H501 . 109.5 no
C49 . C50 . H503 . 109.7 no
H501 . C50 . H503 . 108.4 no
C49 . C50 . H502 . 112.8 no
H501 . C50 . H502 . 108.7 no
H503 . C50 . H502 . 107.6 no
C49 . C51 . H511 . 107.5 no
C49 . C51 . H512 . 104.5 no
H511 . C51 . H512 . 110.5 no
C49 . C51 . H513 . 109.3 no
H511 . C51 . H513 . 111.3 no
H512 . C51 . H513 . 113.4 no
C49 . C52 . H522 . 109.4 no
C49 . C52 . H523 . 106.0 no
H522 . C52 . H523 . 108.5 no
C49 . C52 . H521 . 111.9 no
H522 . C52 . H521 . 110.7 no
H523 . C52 . H521 . 110.1 no
C28 . O53 . C54 . 118.33(15) yes
O53 . C54 . H541 . 107.3 no
O53 . C54 . H542 . 110.5 no
H541 . C54 . H542 . 108.9 no
O53 . C54 . H543 . 109.6 no
H541 . C54 . H543 . 109.1 no
H542 . C54 . H543 . 111.3 no
C24 . O55 . C560 . 109.1(5) yes
C24 . O55 . C561 . 119.8(7) yes
C25 . O59 . H591 . 112.3 no
C26 . O60 . C61 . 116.39(12) yes
O60 . C61 . H613 . 105.6 no
O60 . C61 . H612 . 111.1 no
H613 . C61 . H612 . 110.8 no
O60 . C61 . H611 . 110.9 no
H613 . C61 . H611 . 109.0 no
H612 . C61 . H611 . 109.4 no
C27 . O62 . C63 . 115.59(13) yes
O62 . C63 . H633 . 107.2 no
O62 . C63 . H631 . 110.5 no
H633 . C63 . H631 . 112.0 no
O62 . C63 . H632 . 109.6 no
H633 . C63 . H632 . 108.3 no
H631 . C63 . H632 . 109.2 no
N65 . C64 . H642 . 108.6 no
N65 . C64 . H643 . 109.0 no
H642 . C64 . H643 . 110.0 no
N65 . C64 . H641 . 109.0 no
H642 . C64 . H641 . 110.3 no
H643 . C64 . H641 . 109.9 no
C64 . N65 . O66 . 118.10(19) yes
C64 . N65 . O67 . 118.1(2) yes
O66 . N65 . O67 . 123.8(2) yes
C580 . C570 . C560 . 110.8(8) yes
C580 . C570 . H5701 . 106.9 no
C560 . C570 . H5701 . 109.9 no
C580 . C570 . H5702 . 108.5 no
C560 . C570 . H5702 . 108.3 no
H5701 . C570 . H5702 . 112.6 no
C581 . C571 . C561 . 110.3(12) yes
C581 . C571 . H5711 . 109.2 no
C561 . C571 . H5711 . 108.9 no
C581 . C571 . H5712 . 110.1 no
C561 . C571 . H5712 . 110.6 no
H5711 . C571 . H5712 . 107.7 no
C570 . C580 . H5801 . 110.9 no
C570 . C580 . H5803 . 109.9 no
H5801 . C580 . H5803 . 108.7 no
C570 . C580 . H5802 . 110.0 no
H5801 . C580 . H5802 . 110.6 no
H5803 . C580 . H5802 . 106.7 no
C571 . C581 . H5812 . 109.8 no
C571 . C581 . H5811 . 109.1 no
H5812 . C581 . H5811 . 109.3 no
C571 . C581 . H5813 . 107.1 no
H5812 . C581 . H5813 . 111.4 no
H5811 . C581 . H5813 . 110.1 no
C570 . C560 . O55 . 106.9(7) yes
C570 . C560 . H5601 . 110.6 no
O55 . C560 . H5601 . 108.1 no
C570 . C560 . H5602 . 112.6 no
O55 . C560 . H5602 . 110.0 no
H5601 . C560 . H5602 . 108.5 no
C571 . C561 . O55 . 108.8(10) yes
C571 . C561 . H5611 . 111.0 no
O55 . C561 . H5611 . 108.4 no
C571 . C561 . H5612 . 108.4 no
O55 . C561 . H5612 . 107.0 no
H5611 . C561 . H5612 . 113.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C54 . H541 . O67 3_565 133 0.95 2.53 3.257(5) yes
C63 . H631 . O34 . 127 0.96 2.36 3.035(5) yes
C63 . H632 . O36 . 139 0.96 2.55 3.333(5) yes
C46 . H462 . O32 . 138 0.95 2.21 2.986(5) yes
C48 . H483 . O32 . 134 0.96 2.29 3.042(5) yes
C40 . H402 . O66 2_564 165 0.97 2.59 3.535(5) yes
C21 . H211 . O33 2_665 156 0.93 2.53 3.406(5) yes
C64 . H643 . O30 4_554 134 0.95 2.44 3.176(5) yes
C64 . H643 . O35 3_564 125 0.95 2.45 3.092(5) yes
O59 . H591 . O31 . 132 0.80 2.25 2.841(5) yes
O59 . H591 . O33 2_665 142 0.80 2.20 2.873(5) yes
C560 . H5601 . O32 . 131 1.00 2.25 2.998(5) yes
C561 . H5601 . O32 . 124 1.12 2.25 3.016(5) yes
C560 . H5611 . O32 . 132 0.97 2.26 2.998(5) yes
C561 . H5611 . O32 . 132 0.99 2.26 3.016(5) yes
C560 . H5612 . O30 . 130 0.82 2.46 3.051(5) yes
C561 . H5612 . O30 . 124 0.99 2.46 3.125(5) yes


# looking for ARCHIVE-HKL.CIF 

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

data_7a
_database_code_depnum_ccdc_archive 'CCDC 1955160'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Department of Solid State Chemistry, University of Chemistry and Technology, Prague
Czech Republic
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-11-22 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                   39.4032(8)
_cell_length_b                   10.2963(2)
_cell_length_c                   23.4609(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9518.3(3)

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

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


_cell_formula_units_Z            8

_chemical_formula_sum            'C45 H58 O13.08 S4'
_chemical_formula_moiety         'C45 H58 O13 S4, 0.081(O)'
_chemical_compound_source        ?
_chemical_formula_weight         936.50


_cell_measurement_reflns_used    122
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.094
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_max          0.366

_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3973.168
_exptl_absorpt_coefficient_mu    2.348

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.80
_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            119720
_reflns_number_total             8733
_diffrn_reflns_av_R_equivalents  0.029

_diffrn_reflns_theta_min         2.242
_diffrn_reflns_theta_max         68.336
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        68.336
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              0
_reflns_limit_h_max              47
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      152.60

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.41
_refine_diff_density_max         0.43

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         8730
_refine_ls_number_restraints     88
_refine_ls_number_parameters     639
_oxford_refine_ls_R_factor_ref   0.0465
_refine_ls_wR_factor_ref         0.0959
_refine_ls_goodness_of_fit_ref   0.9984
_refine_ls_shift/su_max          0.0121479
_refine_ls_shift/su_mean         0.0004203

_oxford_reflns_number_all        8732
_refine_ls_R_factor_all          0.0465
_refine_ls_wR_factor_all         0.0959

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8578
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_gt          0.0958

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.73 3.61 1.03 
;

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 0.33819(4) 0.69925(16) 0.18782(7) 0.0302 1.0000 Uani . . . . . .
S2 S 0.369157(11) 0.79905(4) 0.152997(18) 0.0320 1.0000 Uani . . . . . .
C3 C 0.40539(4) 0.79268(16) 0.20021(7) 0.0271 1.0000 Uani . . . . . .
C4 C 0.42464(4) 0.89984(16) 0.22062(7) 0.0289 1.0000 Uani . . . . . .
C5 C 0.44636(4) 0.87151(16) 0.26577(7) 0.0295 1.0000 Uani . . . . . .
C6 C 0.45048(4) 0.74770(16) 0.28767(7) 0.0264 1.0000 Uani . . . . . .
S7 S 0.480048(10) 0.72640(4) 0.343712(17) 0.0316 1.0000 Uani . . . . . .
C8 C 0.45856(4) 0.62461(16) 0.39348(7) 0.0294 1.0000 Uani . . . . . .
C9 C 0.47218(4) 0.50269(18) 0.40302(7) 0.0323 1.0000 Uani . . . . . .
C10 C 0.45684(4) 0.41394(16) 0.43967(7) 0.0321 1.0000 Uani . . . . . .
C11 C 0.42656(4) 0.45208(17) 0.46517(7) 0.0329 1.0000 Uani . . . . . .
C12 C 0.41285(4) 0.57467(17) 0.45550(7) 0.0320 1.0000 Uani . . . . . .
S13 S 0.376666(12) 0.61400(5) 0.496890(19) 0.0399 1.0000 Uani . . . . . .
C14 C 0.34779(5) 0.70850(17) 0.45596(7) 0.0345 1.0000 Uani . . . . . .
C15 C 0.33973(6) 0.82852(18) 0.47874(8) 0.0422 1.0000 Uani . . . . . .
C16 C 0.31534(6) 0.90840(19) 0.45427(8) 0.0482 1.0000 Uani D . . . . .
C17 C 0.29843(5) 0.86139(18) 0.40627(8) 0.0408 1.0000 Uani . . . . . .
C18 C 0.30627(4) 0.74028(17) 0.38328(8) 0.0332 1.0000 Uani . . . . . .
S19 S 0.278941(11) 0.68274(4) 0.32872(2) 0.0373 1.0000 Uani . . . . . .
C20 C 0.30184(4) 0.64781(17) 0.26508(8) 0.0323 1.0000 Uani . . . . . .
C21 C 0.29171(4) 0.53482(17) 0.23758(8) 0.0360 1.0000 Uani . . . . . .
C22 C 0.30378(4) 0.50437(18) 0.18327(8) 0.0362 1.0000 Uani D . . . . .
C23 C 0.32749(4) 0.58838(17) 0.15935(8) 0.0340 1.0000 Uani . . . . . .
C24 C 0.41243(4) 0.66588(16) 0.21806(7) 0.0269 1.0000 Uani . . . . . .
C25 C 0.43434(4) 0.64175(15) 0.26324(7) 0.0265 1.0000 Uani . . . . . .
C26 C 0.42883(4) 0.66486(16) 0.42025(7) 0.0296 1.0000 Uani . . . . . .
C27 C 0.33174(4) 0.66209(16) 0.40697(7) 0.0331 1.0000 Uani . . . . . .
C28 C 0.32518(4) 0.73397(16) 0.24112(7) 0.0308 1.0000 Uani . . . . . .
O29 O 0.39736(3) 0.56250(11) 0.19135(5) 0.0317 1.0000 Uani . . . . . .
C30 C 0.41939(5) 0.4994(2) 0.15076(8) 0.0435 1.0000 Uani . . . . . .
O31 O 0.44106(3) 0.51900(11) 0.28156(5) 0.0325 1.0000 Uani . . . . . .
C32 C 0.41159(5) 0.44636(18) 0.30080(8) 0.0415 1.0000 Uani . . . . . .
O33 O 0.41437(3) 0.78249(12) 0.40872(6) 0.0377 1.0000 Uani . . . . . .
C34 C 0.42416(7) 0.88772(19) 0.44625(10) 0.0555 1.0000 Uani . . . . . .
O35 O 0.34221(3) 0.55184(12) 0.37984(6) 0.0417 1.0000 Uani . . . . . .
C36 C 0.32733(8) 0.4288(2) 0.39620(14) 0.0711 1.0000 Uani . . . . . .
O37 O 0.33703(3) 0.83906(12) 0.27023(5) 0.0363 1.0000 Uani . . . . . .
C38 C 0.31729(6) 0.95799(19) 0.26537(10) 0.0513 1.0000 Uani . . . . . .
O39 O 0.37811(3) 0.73919(14) 0.09995(5) 0.0422 1.0000 Uani . . . . . .
O40 O 0.35515(3) 0.92760(13) 0.15170(6) 0.0422 1.0000 Uani . . . . . .
O41 O 0.50850(3) 0.65365(14) 0.32316(6) 0.0432 1.0000 Uani . . . . . .
O42 O 0.48628(3) 0.85145(13) 0.36876(5) 0.0428 1.0000 Uani . . . . . .
O43 O 0.38848(4) 0.69620(16) 0.54251(5) 0.0544 1.0000 Uani . . . . . .
O44 O 0.36031(4) 0.49353(15) 0.51126(7) 0.0578 1.0000 Uani . . . . . .
O45 O 0.25574(3) 0.78604(14) 0.31609(7) 0.0508 1.0000 Uani . . . . . .
O46 O 0.26490(4) 0.56172(15) 0.34802(7) 0.0548 1.0000 Uani . . . . . .
C47 C 0.42573(5) 1.03868(17) 0.19516(8) 0.0374 1.0000 Uani . . . . . .
C48 C 0.39645(5) 1.1219(2) 0.21744(11) 0.0506 1.0000 Uani . . . . . .
C49 C 0.45883(5) 1.10811(19) 0.21294(10) 0.0490 1.0000 Uani . . . . . .
C50 C 0.42687(6) 1.0331(2) 0.12948(9) 0.0507 1.0000 Uani . . . . . .
C51 C 0.47225(5) 0.27848(18) 0.44808(8) 0.0392 1.0000 Uani . . . . . .
C52 C 0.45742(7) 0.2095(2) 0.49994(11) 0.0627 1.0000 Uani . . . . . .
C53 C 0.51110(6) 0.2894(2) 0.45516(11) 0.0561 1.0000 Uani . . . . . .
C54 C 0.46495(7) 0.1984(2) 0.39417(10) 0.0541 1.0000 Uani . . . . . .
C55 C 0.31356(9) 1.0497(4) 0.48102(16) 0.0417 0.613(3) Uani D U P 1 1 .
C56 C 0.30281(13) 1.0349(6) 0.5442(2) 0.0562 0.613(3) Uani D U P 1 1 .
C57 C 0.34748(10) 1.1241(3) 0.47836(17) 0.0517 0.613(3) Uani D U P 1 1 .
C58 C 0.28650(12) 1.1297(5) 0.4487(2) 0.0631 0.613(3) Uani D U P 1 1 .
C155 C 0.29787(14) 1.0289(6) 0.4775(3) 0.0419 0.387(3) Uani D U P 1 2 .
C156 C 0.3157(2) 1.0587(10) 0.5321(4) 0.0572 0.387(3) Uani D U P 1 2 .
C157 C 0.25921(14) 1.0212(6) 0.4896(2) 0.0539 0.387(3) Uani D U P 1 2 .
C158 C 0.3037(2) 1.1328(8) 0.4349(4) 0.0632 0.387(3) Uani D U P 1 2 .
C59 C 0.2909(2) 0.3752(8) 0.1597(3) 0.0415 0.531(4) Uani D U P 2 1 .
C60 C 0.30284(13) 0.2619(4) 0.1959(2) 0.0652 0.531(4) Uani D U P 2 1 .
C61 C 0.2519(2) 0.3762(7) 0.1577(4) 0.0577 0.531(4) Uani D U P 2 1 .
C62 C 0.30505(14) 0.3573(5) 0.0996(2) 0.0622 0.531(4) Uani D U P 2 1 .
C159 C 0.2940(2) 0.3821(9) 0.1475(4) 0.0415 0.469(4) Uani D U P 2 2 .
C160 C 0.32273(16) 0.2836(5) 0.1548(3) 0.0689 0.469(4) Uani D U P 2 2 .
C161 C 0.2603(2) 0.3282(8) 0.1686(4) 0.0596 0.469(4) Uani D U P 2 2 .
C162 C 0.28912(16) 0.4124(6) 0.0831(3) 0.0613 0.469(4) Uani D U P 2 2 .
O1 O 0.5000 0.3767(17) 0.2500 0.1024 0.162(9) Uani S T P . 3 1
H51 H 0.4599 0.9405 0.2824 0.0373 1.0000 Uiso R . . . . .
H91 H 0.4933 0.4773 0.3833 0.0410 1.0000 Uiso R . . . . .
H111 H 0.4146 0.3918 0.4902 0.0420 1.0000 Uiso R . . . . .
H151 H 0.3517 0.8569 0.5123 0.0548 1.0000 Uiso R . . . . .
H171 H 0.2803 0.9115 0.3891 0.0497 1.0000 Uiso R . . . . .
H211 H 0.2753 0.4791 0.2561 0.0460 1.0000 Uiso R . . . . .
H231 H 0.3382 0.5683 0.1228 0.0426 1.0000 Uiso R . . . . .
H302 H 0.4055 0.4304 0.1341 0.0702 1.0000 Uiso R . . . . .
H301 H 0.4244 0.5649 0.1216 0.0708 1.0000 Uiso R . . . . .
H303 H 0.4390 0.4649 0.1695 0.0708 1.0000 Uiso R . . . . .
H323 H 0.4191 0.3692 0.3211 0.0696 1.0000 Uiso R . . . . .
H321 H 0.3963 0.4211 0.2685 0.0690 1.0000 Uiso R . . . . .
H322 H 0.3974 0.4997 0.3286 0.0693 1.0000 Uiso R . . . . .
H341 H 0.4108 0.9635 0.4351 0.0890 1.0000 Uiso R . . . . .
H343 H 0.4166 0.8664 0.4858 0.0888 1.0000 Uiso R . . . . .
H342 H 0.4490 0.9060 0.4443 0.0904 1.0000 Uiso R . . . . .
H362 H 0.3460 0.3717 0.3981 0.1085 1.0000 Uiso R . . . . .
H361 H 0.3116 0.4020 0.3669 0.1099 1.0000 Uiso R . . . . .
H363 H 0.3168 0.4373 0.4336 0.1085 1.0000 Uiso R . . . . .
H381 H 0.3293 1.0246 0.2866 0.0794 1.0000 Uiso R . . . . .
H383 H 0.2943 0.9405 0.2795 0.0777 1.0000 Uiso R . . . . .
H382 H 0.3165 0.9779 0.2262 0.0778 1.0000 Uiso R . . . . .
H482 H 0.3991 1.2094 0.2010 0.0783 1.0000 Uiso R . . . . .
H481 H 0.3746 1.0844 0.2060 0.0780 1.0000 Uiso R . . . . .
H483 H 0.3974 1.1255 0.2593 0.0781 1.0000 Uiso R . . . . .
H492 H 0.4593 1.1925 0.1947 0.0774 1.0000 Uiso R . . . . .
H493 H 0.4800 1.0582 0.2021 0.0787 1.0000 Uiso R . . . . .
H491 H 0.4590 1.1263 0.2539 0.0778 1.0000 Uiso R . . . . .
H501 H 0.4276 1.1237 0.1156 0.0802 1.0000 Uiso R . . . . .
H503 H 0.4056 0.9957 0.1138 0.0807 1.0000 Uiso R . . . . .
H502 H 0.4478 0.9854 0.1176 0.0821 1.0000 Uiso R . . . . .
H522 H 0.4702 0.1279 0.5033 0.0976 1.0000 Uiso R . . . . .
H521 H 0.4329 0.1984 0.4940 0.0976 1.0000 Uiso R . . . . .
H523 H 0.4625 0.2661 0.5329 0.0974 1.0000 Uiso R . . . . .
H532 H 0.5194 0.2027 0.4622 0.0874 1.0000 Uiso R . . . . .
H533 H 0.5209 0.3279 0.4200 0.0872 1.0000 Uiso R . . . . .
H531 H 0.5148 0.3462 0.4881 0.0879 1.0000 Uiso R . . . . .
H541 H 0.4761 0.1140 0.3996 0.0849 1.0000 Uiso R . . . . .
H542 H 0.4397 0.1878 0.3908 0.0850 1.0000 Uiso R . . . . .
H543 H 0.4744 0.2428 0.3615 0.0854 1.0000 Uiso R . . . . .
H562 H 0.2978 1.1212 0.5602 0.0794 0.613(3) Uiso R . P 1 1 .
H563 H 0.2820 0.9828 0.5436 0.0788 0.613(3) Uiso R . P 1 1 .
H561 H 0.3216 0.9901 0.5649 0.0792 0.613(3) Uiso R . P 1 1 .
H573 H 0.3440 1.2088 0.4942 0.0817 0.613(3) Uiso R . P 1 1 .
H571 H 0.3541 1.1306 0.4391 0.0825 0.613(3) Uiso R . P 1 1 .
H572 H 0.3646 1.0764 0.5003 0.0816 0.613(3) Uiso R . P 1 1 .
H581 H 0.2857 1.2155 0.4660 0.0955 0.613(3) Uiso R . P 1 1 .
H582 H 0.2653 1.0866 0.4538 0.0960 0.613(3) Uiso R . P 1 1 .
H583 H 0.2930 1.1339 0.4087 0.0957 0.613(3) Uiso R . P 1 1 .
H1562 H 0.3061 1.1381 0.5476 0.0792 0.387(3) Uiso R . P 1 2 .
H1563 H 0.3129 0.9858 0.5580 0.0796 0.387(3) Uiso R . P 1 2 .
H1561 H 0.3394 1.0708 0.5245 0.0787 0.387(3) Uiso R . P 1 2 .
H1573 H 0.2515 1.0996 0.5058 0.0830 0.387(3) Uiso R . P 1 2 .
H1571 H 0.2470 1.0052 0.4546 0.0832 0.387(3) Uiso R . P 1 2 .
H1572 H 0.2551 0.9522 0.5161 0.0830 0.387(3) Uiso R . P 1 2 .
H1581 H 0.2955 1.2141 0.4506 0.0958 0.387(3) Uiso R . P 1 2 .
H1582 H 0.2919 1.1130 0.4002 0.0958 0.387(3) Uiso R . P 1 2 .
H1583 H 0.3276 1.1385 0.4276 0.0959 0.387(3) Uiso R . P 1 2 .
H603 H 0.2947 0.1833 0.1768 0.1009 0.531(4) Uiso R . P 2 1 .
H601 H 0.2921 0.2687 0.2328 0.1009 0.531(4) Uiso R . P 2 1 .
H602 H 0.3279 0.2629 0.1999 0.1013 0.531(4) Uiso R . P 2 1 .
H611 H 0.2445 0.2978 0.1380 0.0920 0.531(4) Uiso R . P 2 1 .
H613 H 0.2442 0.4550 0.1381 0.0922 0.531(4) Uiso R . P 2 1 .
H612 H 0.2433 0.3742 0.1971 0.0920 0.531(4) Uiso R . P 2 1 .
H622 H 0.2969 0.2716 0.0872 0.0969 0.531(4) Uiso R . P 2 1 .
H621 H 0.2933 0.4248 0.0792 0.0974 0.531(4) Uiso R . P 2 1 .
H623 H 0.3299 0.3629 0.1006 0.0973 0.531(4) Uiso R . P 2 1 .
H1603 H 0.3158 0.2034 0.1371 0.1049 0.469(4) Uiso R . P 2 2 .
H1601 H 0.3425 0.3156 0.1367 0.1050 0.469(4) Uiso R . P 2 2 .
H1602 H 0.3285 0.2701 0.1943 0.1054 0.469(4) Uiso R . P 2 2 .
H1611 H 0.2531 0.2598 0.1431 0.0927 0.469(4) Uiso R . P 2 2 .
H1613 H 0.2438 0.3964 0.1713 0.0936 0.469(4) Uiso R . P 2 2 .
H1612 H 0.2645 0.2904 0.2053 0.0928 0.469(4) Uiso R . P 2 2 .
H1622 H 0.2809 0.3338 0.0649 0.0966 0.469(4) Uiso R . P 2 2 .
H1621 H 0.2723 0.4806 0.0800 0.0970 0.469(4) Uiso R . P 2 2 .
H1623 H 0.3108 0.4413 0.0669 0.0971 0.469(4) Uiso R . P 2 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.077153(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S2 . 1.7924(17) yes
C1 . C23 . 1.388(2) yes
C1 . C28 . 1.398(2) yes
S2 . C3 . 1.8081(16) yes
S2 . O39 . 1.4329(14) yes
S2 . O40 . 1.4344(14) yes
C3 . C4 . 1.422(2) yes
C3 . C24 . 1.399(2) yes
C4 . C5 . 1.393(2) yes
C4 . C47 . 1.550(2) yes
C5 . C6 . 1.384(2) yes
C5 . H51 . 0.970 no
C6 . S7 . 1.7704(16) yes
C6 . C25 . 1.387(2) yes
S7 . C8 . 1.7829(17) yes
S7 . O41 . 1.4320(14) yes
S7 . O42 . 1.4365(14) yes
C8 . C9 . 1.384(2) yes
C8 . C26 . 1.392(2) yes
C9 . C10 . 1.393(2) yes
C9 . H91 . 0.988 no
C10 . C11 . 1.392(2) yes
C10 . C51 . 1.534(2) yes
C11 . C12 . 1.392(2) yes
C11 . H111 . 0.975 no
C12 . S13 . 1.7718(17) yes
C12 . C26 . 1.394(2) yes
S13 . C14 . 1.7786(17) yes
S13 . O43 . 1.4417(16) yes
S13 . O44 . 1.4379(16) yes
C14 . C15 . 1.383(3) yes
C14 . C27 . 1.396(3) yes
C15 . C16 . 1.389(3) yes
C15 . H151 . 0.964 no
C16 . C17 . 1.395(3) yes
C16 . C55 . 1.586(4) yes
C16 . C17 . 1.395(3) yes
C16 . C155 . 1.520(6) yes
C17 . C18 . 1.393(2) yes
C17 . H171 . 0.970 no
C18 . S19 . 1.7746(19) yes
C18 . C27 . 1.402(2) yes
S19 . C20 . 1.7813(18) yes
S19 . O45 . 1.4334(14) yes
S19 . O46 . 1.4366(15) yes
C20 . C21 . 1.389(2) yes
C20 . C28 . 1.396(2) yes
C21 . C22 . 1.396(3) yes
C21 . H211 . 0.967 no
C22 . C23 . 1.391(3) yes
C22 . C59 . 1.526(8) yes
C22 . C23 . 1.391(3) yes
C22 . C159 . 1.561(9) yes
C23 . H231 . 0.977 no
C24 . C25 . 1.389(2) yes
C24 . O29 . 1.3707(19) yes
C25 . O31 . 1.3610(19) yes
C26 . O33 . 1.366(2) yes
C27 . O35 . 1.365(2) yes
C28 . O37 . 1.362(2) yes
O29 . C30 . 1.443(2) yes
C30 . H302 . 0.977 no
C30 . H301 . 0.982 no
C30 . H303 . 0.957 no
O31 . C32 . 1.453(2) yes
C32 . H323 . 0.973 no
C32 . H321 . 1.003 no
C32 . H322 . 1.018 no
O33 . C34 . 1.449(3) yes
C34 . H341 . 0.977 no
C34 . H343 . 0.999 no
C34 . H342 . 1.000 no
O35 . C36 . 1.448(3) yes
C36 . H362 . 0.941 no
C36 . H361 . 0.964 no
C36 . H363 . 0.976 no
O37 . C38 . 1.455(2) yes
C38 . H381 . 0.970 no
C38 . H383 . 0.982 no
C38 . H382 . 0.941 no
C47 . C48 . 1.529(3) yes
C47 . C49 . 1.545(3) yes
C47 . C50 . 1.543(3) yes
C48 . H482 . 0.986 no
C48 . H481 . 0.979 no
C48 . H483 . 0.983 no
C49 . H492 . 0.968 no
C49 . H493 . 1.013 no
C49 . H491 . 0.980 no
C50 . H501 . 0.989 no
C50 . H503 . 0.991 no
C50 . H502 . 0.999 no
C51 . C52 . 1.525(3) yes
C51 . C53 . 1.544(3) yes
C51 . C54 . 1.537(3) yes
C52 . H522 . 0.982 no
C52 . H521 . 0.982 no
C52 . H523 . 0.990 no
C53 . H532 . 0.966 no
C53 . H533 . 0.993 no
C53 . H531 . 0.979 no
C54 . H541 . 0.984 no
C54 . H542 . 1.006 no
C54 . H543 . 0.966 no
C55 . C56 . 1.548(6) yes
C55 . C57 . 1.542(5) yes
C55 . C58 . 1.546(6) yes
C56 . H562 . 0.985 no
C56 . H563 . 0.979 no
C56 . H561 . 0.998 no
C57 . H573 . 0.958 no
C57 . H571 . 0.960 no
C57 . H572 . 0.981 no
C58 . H581 . 0.973 no
C58 . H582 . 0.953 no
C58 . H583 . 0.973 no
C155 . C156 . 1.492(12) yes
C155 . C157 . 1.552(8) yes
C155 . C158 . 1.482(12) yes
C156 . H1562 . 0.972 no
C156 . H1563 . 0.973 no
C156 . H1561 . 0.962 no
C157 . H1573 . 0.942 no
C157 . H1571 . 0.966 no
C157 . H1572 . 0.957 no
C158 . H1581 . 0.969 no
C158 . H1582 . 0.960 no
C158 . H1583 . 0.960 no
C59 . C60 . 1.518(9) yes
C59 . C61 . 1.539(11) yes
C59 . C62 . 1.528(9) yes
C60 . H603 . 0.978 no
C60 . H601 . 0.967 no
C60 . H602 . 0.990 no
C61 . H611 . 0.975 no
C61 . H613 . 0.980 no
C61 . H612 . 0.984 no
C62 . H622 . 0.983 no
C62 . H621 . 0.962 no
C62 . H623 . 0.981 no
C159 . C160 . 1.530(10) yes
C159 . C161 . 1.521(13) yes
C159 . C162 . 1.556(11) yes
C160 . H1603 . 0.963 no
C160 . H1601 . 0.945 no
C160 . H1602 . 0.965 no
C161 . H1611 . 0.967 no
C161 . H1613 . 0.959 no
C161 . H1612 . 0.958 no
C162 . H1622 . 0.970 no
C162 . H1621 . 0.967 no
C162 . H1623 . 0.979 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C23 . 117.32(13) yes
S2 . C1 . C28 . 120.71(13) yes
C23 . C1 . C28 . 121.96(16) yes
C1 . S2 . C3 . 103.74(7) yes
C1 . S2 . O39 . 108.47(8) yes
C3 . S2 . O39 . 108.80(8) yes
C1 . S2 . O40 . 106.06(8) yes
C3 . S2 . O40 . 110.51(8) yes
O39 . S2 . O40 . 118.25(8) yes
S2 . C3 . C4 . 126.83(12) yes
S2 . C3 . C24 . 111.96(12) yes
C4 . C3 . C24 . 121.16(14) yes
C3 . C4 . C5 . 114.93(15) yes
C3 . C4 . C47 . 126.91(15) yes
C5 . C4 . C47 . 118.00(15) yes
C4 . C5 . C6 . 123.19(15) yes
C4 . C5 . H51 . 119.4 no
C6 . C5 . H51 . 117.4 no
C5 . C6 . S7 . 117.84(12) yes
C5 . C6 . C25 . 121.15(15) yes
S7 . C6 . C25 . 120.75(12) yes
C6 . S7 . C8 . 104.27(7) yes
C6 . S7 . O41 . 109.27(8) yes
C8 . S7 . O41 . 106.55(8) yes
C6 . S7 . O42 . 107.78(8) yes
C8 . S7 . O42 . 109.89(8) yes
O41 . S7 . O42 . 118.21(9) yes
S7 . C8 . C9 . 117.07(13) yes
S7 . C8 . C26 . 121.34(13) yes
C9 . C8 . C26 . 121.57(15) yes
C8 . C9 . C10 . 121.79(16) yes
C8 . C9 . H91 . 119.5 no
C10 . C9 . H91 . 118.7 no
C9 . C10 . C11 . 116.91(15) yes
C9 . C10 . C51 . 120.28(16) yes
C11 . C10 . C51 . 122.73(16) yes
C10 . C11 . C12 . 121.25(16) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 119.2 no
C11 . C12 . S13 . 115.48(13) yes
C11 . C12 . C26 . 121.71(16) yes
S13 . C12 . C26 . 122.44(13) yes
C12 . S13 . C14 . 110.12(8) yes
C12 . S13 . O43 . 106.33(9) yes
C14 . S13 . O43 . 106.63(9) yes
C12 . S13 . O44 . 106.98(9) yes
C14 . S13 . O44 . 108.17(9) yes
O43 . S13 . O44 . 118.49(10) yes
S13 . C14 . C15 . 115.27(15) yes
S13 . C14 . C27 . 123.16(13) yes
C15 . C14 . C27 . 121.32(16) yes
C14 . C15 . C16 . 121.87(19) yes
C14 . C15 . H151 . 118.3 no
C16 . C15 . H151 . 119.8 no
C15 . C16 . C17 . 117.29(17) yes
C15 . C16 . C55 . 114.2(2) yes
C17 . C16 . C55 . 128.07(19) yes
C15 . C16 . C17 . 117.29(17) yes
C15 . C16 . C155 . 130.4(3) yes
C17 . C16 . C155 . 110.9(3) yes
C16 . C17 . C18 . 121.15(17) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 118.5 no
C17 . C18 . S19 . 116.34(14) yes
C17 . C18 . C27 . 121.28(17) yes
S19 . C18 . C27 . 121.92(14) yes
C18 . S19 . C20 . 111.39(8) yes
C18 . S19 . O45 . 106.76(8) yes
C20 . S19 . O45 . 107.43(9) yes
C18 . S19 . O46 . 107.21(9) yes
C20 . S19 . O46 . 106.51(8) yes
O45 . S19 . O46 . 117.60(9) yes
S19 . C20 . C21 . 114.38(13) yes
S19 . C20 . C28 . 122.88(14) yes
C21 . C20 . C28 . 122.33(16) yes
C20 . C21 . C22 . 120.94(16) yes
C20 . C21 . H211 . 118.7 no
C22 . C21 . H211 . 120.3 no
C21 . C22 . C23 . 117.21(16) yes
C21 . C22 . C59 . 114.4(3) yes
C23 . C22 . C59 . 128.2(3) yes
C21 . C22 . C23 . 117.21(16) yes
C21 . C22 . C159 . 126.0(4) yes
C23 . C22 . C159 . 116.8(4) yes
C22 . C23 . C1 . 121.41(17) yes
C22 . C23 . H231 . 120.8 no
C1 . C23 . H231 . 117.7 no
C3 . C24 . C25 . 121.24(15) yes
C3 . C24 . O29 . 120.13(14) yes
C25 . C24 . O29 . 118.63(14) yes
C24 . C25 . C6 . 117.36(15) yes
C24 . C25 . O31 . 121.87(14) yes
C6 . C25 . O31 . 120.71(14) yes
C12 . C26 . C8 . 116.71(15) yes
C12 . C26 . O33 . 121.33(15) yes
C8 . C26 . O33 . 121.71(15) yes
C18 . C27 . C14 . 117.01(16) yes
C18 . C27 . O35 . 120.61(17) yes
C14 . C27 . O35 . 122.10(16) yes
C1 . C28 . C20 . 116.05(15) yes
C1 . C28 . O37 . 121.73(15) yes
C20 . C28 . O37 . 121.93(16) yes
C24 . O29 . C30 . 113.01(13) yes
O29 . C30 . H302 . 104.8 no
O29 . C30 . H301 . 105.8 no
H302 . C30 . H301 . 109.5 no
O29 . C30 . H303 . 110.5 no
H302 . C30 . H303 . 111.4 no
H301 . C30 . H303 . 114.4 no
C25 . O31 . C32 . 114.87(13) yes
O31 . C32 . H323 . 109.3 no
O31 . C32 . H321 . 112.3 no
H323 . C32 . H321 . 109.9 no
O31 . C32 . H322 . 111.0 no
H323 . C32 . H322 . 107.0 no
H321 . C32 . H322 . 107.1 no
C26 . O33 . C34 . 115.58(15) yes
O33 . C34 . H341 . 106.9 no
O33 . C34 . H343 . 108.8 no
H341 . C34 . H343 . 105.4 no
O33 . C34 . H342 . 112.0 no
H341 . C34 . H342 . 111.4 no
H343 . C34 . H342 . 112.0 no
C27 . O35 . C36 . 118.79(16) yes
O35 . C36 . H362 . 104.0 no
O35 . C36 . H361 . 108.7 no
H362 . C36 . H361 . 110.8 no
O35 . C36 . H363 . 109.4 no
H362 . C36 . H363 . 110.3 no
H361 . C36 . H363 . 113.1 no
C28 . O37 . C38 . 116.47(14) yes
O37 . C38 . H381 . 107.1 no
O37 . C38 . H383 . 108.2 no
H381 . C38 . H383 . 113.9 no
O37 . C38 . H382 . 106.1 no
H381 . C38 . H382 . 111.3 no
H383 . C38 . H382 . 109.8 no
C4 . C47 . C48 . 111.36(15) yes
C4 . C47 . C49 . 110.24(14) yes
C48 . C47 . C49 . 106.58(17) yes
C4 . C47 . C50 . 110.58(16) yes
C48 . C47 . C50 . 112.61(17) yes
C49 . C47 . C50 . 105.21(16) yes
C47 . C48 . H482 . 107.3 no
C47 . C48 . H481 . 110.3 no
H482 . C48 . H481 . 110.3 no
C47 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 110.7 no
H481 . C48 . H483 . 108.7 no
C47 . C49 . H492 . 108.2 no
C47 . C49 . H493 . 113.1 no
H492 . C49 . H493 . 109.2 no
C47 . C49 . H491 . 111.0 no
H492 . C49 . H491 . 105.1 no
H493 . C49 . H491 . 109.9 no
C47 . C50 . H501 . 107.2 no
C47 . C50 . H503 . 111.1 no
H501 . C50 . H503 . 105.7 no
C47 . C50 . H502 . 108.8 no
H501 . C50 . H502 . 110.3 no
H503 . C50 . H502 . 113.7 no
C10 . C51 . C52 . 112.00(16) yes
C10 . C51 . C53 . 109.87(16) yes
C52 . C51 . C53 . 109.15(18) yes
C10 . C51 . C54 . 107.91(15) yes
C52 . C51 . C54 . 109.57(19) yes
C53 . C51 . C54 . 108.25(18) yes
C51 . C52 . H522 . 105.4 no
C51 . C52 . H521 . 108.5 no
H522 . C52 . H521 . 114.6 no
C51 . C52 . H523 . 105.8 no
H522 . C52 . H523 . 109.6 no
H521 . C52 . H523 . 112.3 no
C51 . C53 . H532 . 106.7 no
C51 . C53 . H533 . 109.1 no
H532 . C53 . H533 . 112.2 no
C51 . C53 . H531 . 106.0 no
H532 . C53 . H531 . 111.5 no
H533 . C53 . H531 . 111.0 no
C51 . C54 . H541 . 106.5 no
C51 . C54 . H542 . 108.0 no
H541 . C54 . H542 . 111.0 no
C51 . C54 . H543 . 109.1 no
H541 . C54 . H543 . 110.4 no
H542 . C54 . H543 . 111.7 no
C16 . C55 . C56 . 107.5(3) yes
C16 . C55 . C57 . 113.7(3) yes
C56 . C55 . C57 . 108.9(3) yes
C16 . C55 . C58 . 109.0(3) yes
C56 . C55 . C58 . 109.5(4) yes
C57 . C55 . C58 . 108.2(3) yes
C55 . C56 . H562 . 109.3 no
C55 . C56 . H563 . 105.7 no
H562 . C56 . H563 . 109.5 no
C55 . C56 . H561 . 108.1 no
H562 . C56 . H561 . 112.2 no
H563 . C56 . H561 . 111.9 no
C55 . C57 . H573 . 108.2 no
C55 . C57 . H571 . 108.1 no
H573 . C57 . H571 . 110.5 no
C55 . C57 . H572 . 109.1 no
H573 . C57 . H572 . 110.6 no
H571 . C57 . H572 . 110.4 no
C55 . C58 . H581 . 107.6 no
C55 . C58 . H582 . 107.1 no
H581 . C58 . H582 . 109.9 no
C55 . C58 . H583 . 108.4 no
H581 . C58 . H583 . 111.7 no
H582 . C58 . H583 . 111.9 no
C16 . C155 . C156 . 105.2(5) yes
C16 . C155 . C157 . 118.0(4) yes
C156 . C155 . C157 . 108.3(5) yes
C16 . C155 . C158 . 106.1(5) yes
C156 . C155 . C158 . 110.9(6) yes
C157 . C155 . C158 . 108.2(5) yes
C155 . C156 . H1562 . 108.3 no
C155 . C156 . H1563 . 109.0 no
H1562 . C156 . H1563 . 111.7 no
C155 . C156 . H1561 . 109.1 no
H1562 . C156 . H1561 . 109.8 no
H1563 . C156 . H1561 . 109.0 no
C155 . C157 . H1573 . 110.4 no
C155 . C157 . H1571 . 110.0 no
H1573 . C157 . H1571 . 109.1 no
C155 . C157 . H1572 . 108.8 no
H1573 . C157 . H1572 . 108.7 no
H1571 . C157 . H1572 . 109.9 no
C155 . C158 . H1581 . 108.5 no
C155 . C158 . H1582 . 110.1 no
H1581 . C158 . H1582 . 110.2 no
C155 . C158 . H1583 . 108.4 no
H1581 . C158 . H1583 . 109.9 no
H1582 . C158 . H1583 . 109.8 no
C22 . C59 . C60 . 111.4(5) yes
C22 . C59 . C61 . 109.7(5) yes
C60 . C59 . C61 . 109.4(5) yes
C22 . C59 . C62 . 108.6(5) yes
C60 . C59 . C62 . 108.1(5) yes
C61 . C59 . C62 . 109.7(5) yes
C59 . C60 . H603 . 106.2 no
C59 . C60 . H601 . 108.0 no
H603 . C60 . H601 . 109.1 no
C59 . C60 . H602 . 110.7 no
H603 . C60 . H602 . 112.1 no
H601 . C60 . H602 . 110.6 no
C59 . C61 . H611 . 107.9 no
C59 . C61 . H613 . 109.1 no
H611 . C61 . H613 . 111.8 no
C59 . C61 . H612 . 108.4 no
H611 . C61 . H612 . 108.9 no
H613 . C61 . H612 . 110.6 no
C59 . C62 . H622 . 105.2 no
C59 . C62 . H621 . 101.3 no
H622 . C62 . H621 . 110.2 no
C59 . C62 . H623 . 109.4 no
H622 . C62 . H623 . 112.8 no
H621 . C62 . H623 . 116.7 no
C22 . C159 . C160 . 107.0(6) yes
C22 . C159 . C161 . 109.6(6) yes
C160 . C159 . C161 . 111.6(6) yes
C22 . C159 . C162 . 113.0(6) yes
C160 . C159 . C162 . 109.4(6) yes
C161 . C159 . C162 . 106.3(6) yes
C159 . C160 . H1603 . 108.1 no
C159 . C160 . H1601 . 109.1 no
H1603 . C160 . H1601 . 109.7 no
C159 . C160 . H1602 . 112.2 no
H1603 . C160 . H1602 . 111.0 no
H1601 . C160 . H1602 . 106.8 no
C159 . C161 . H1611 . 108.6 no
C159 . C161 . H1613 . 110.2 no
H1611 . C161 . H1613 . 112.1 no
C159 . C161 . H1612 . 106.8 no
H1611 . C161 . H1612 . 108.0 no
H1613 . C161 . H1612 . 110.9 no
C159 . C162 . H1622 . 107.5 no
C159 . C162 . H1621 . 107.6 no
H1622 . C162 . H1621 . 110.2 no
C159 . C162 . H1623 . 109.2 no
H1622 . C162 . H1623 . 111.9 no
H1621 . C162 . H1623 . 110.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C17 . H171 . O46 8_555 175 0.970 2.547 3.514(2) yes
C32 . H322 . O35 . 152 1.018 2.544 3.477(2) yes
C34 . H343 . O43 . 142 0.999 2.464 3.311(5) yes
C34 . H342 . O42 . 127 1.000 2.369 3.072(5) yes
C38 . H383 . O45 . 147 0.982 2.361 3.230(5) yes
C38 . H382 . O40 . 130 0.941 2.376 3.071(5) yes
C48 . H481 . O40 . 139 0.979 2.195 3.005(5) yes
C50 . H503 . O40 . 135 0.991 2.289 3.072(5) yes
C56 . H561 . O40 3_575 128 0.998 2.572 3.281(5) yes
C58 . H582 . C157 . 125 0.953 1.103 1.823(5) yes
C157 . H582 . C158 . 126 1.103 1.647 2.458(5) yes
C62 . H1623 . O44 3_564 135 1.177 2.443 3.375(5) yes
C162 . H1623 . O44 3_564 170 0.979 2.443 3.413(5) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE C(1, X'S, U'S) UNTIL C(162) 
CONTINUE O(1, X'S, U'S, OCC) 
EQUIVALENCE PART(1001, OCC) PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) PART(2002, OCC) 
WEIGHT -1 PART(1002, OCC) 
WEIGHT -1 PART(2002, OCC) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  30,X'S) H   ( 302,X'S) H   ( 301,X'S) H   ( 303,X'S) 
RIDE C   (  32,X'S) H   ( 323,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 343,X'S) H   ( 342,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 361,X'S) H   ( 363,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 383,X'S) H   ( 382,X'S) 
RIDE C   (  48,X'S) H   ( 482,X'S) H   ( 481,X'S) H   ( 483,X'S) 
RIDE C   (  49,X'S) H   ( 492,X'S) H   ( 493,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 503,X'S) H   ( 502,X'S) 
RIDE C   (  52,X'S) H   ( 522,X'S) H   ( 521,X'S) H   ( 523,X'S) 
RIDE C   (  53,X'S) H   ( 532,X'S) H   ( 533,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) H   ( 543,X'S) 
RIDE C   (  56,X'S) H   ( 562,X'S) H   ( 563,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 573,X'S) H   ( 571,X'S) H   ( 572,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) H   ( 583,X'S) 
RIDE C   ( 156,X'S) H   (1562,X'S) H   (1563,X'S) H   (1561,X'S) 
RIDE C   ( 157,X'S) H   (1573,X'S) H   (1571,X'S) H   (1572,X'S) 
RIDE C   ( 158,X'S) H   (1581,X'S) H   (1582,X'S) H   (1583,X'S) 
RIDE C   (  60,X'S) H   ( 603,X'S) H   ( 601,X'S) H   ( 602,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) H   ( 613,X'S) H   ( 612,X'S) 
RIDE C   (  62,X'S) H   ( 622,X'S) H   ( 621,X'S) H   ( 623,X'S) 
RIDE C   ( 160,X'S) H   (1603,X'S) H   (1601,X'S) H   (1602,X'S) 
RIDE C   ( 161,X'S) H   (1611,X'S) H   (1613,X'S) H   (1612,X'S) 
RIDE C   ( 162,X'S) H   (1622,X'S) H   (1621,X'S) H   (1623,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.540000 , 0.050000 = C(16) TO C(55) 
DISTANCE 1.540000 , 0.050000 = C(55) TO C(56) 
DISTANCE 1.540000 , 0.050000 = C(55) TO C(57) 
DISTANCE 1.540000 , 0.050000 = C(55) TO C(58) 
ANGLE 109.000000 , 1.000000 = C(16) TO C(55) TO C(56) 
ANGLE 109.000000 , 1.000000 = C(16) TO C(55) TO C(57) 
ANGLE 109.000000 , 1.000000 = C(16) TO C(55) TO C(58) 
ANGLE 109.000000 , 1.000000 = C(56) TO C(55) TO C(57) 
ANGLE 109.000000 , 1.000000 = C(57) TO C(55) TO C(58) 
ANGLE 109.000000 , 1.000000 = C(58) TO C(55) TO C(56) 
DISTANCE 1.540000 , 0.050000 = C(16) TO C(155) 
DISTANCE 1.540000 , 0.050000 = C(155) TO C(156) 
DISTANCE 1.540000 , 0.050000 = C(155) TO C(157) 
DISTANCE 1.540000 , 0.050000 = C(155) TO C(158) 
ANGLE 109.000000 , 1.000000 = C(16) TO C(155) TO C(156) 
ANGLE 109.000000 , 1.000000 = C(16) TO C(155) TO C(157) 
ANGLE 109.000000 , 1.000000 = C(16) TO C(155) TO C(158) 
ANGLE 109.000000 , 1.000000 = C(156) TO C(155) TO C(157) 
ANGLE 109.000000 , 1.000000 = C(157) TO C(155) TO C(158) 
ANGLE 109.000000 , 1.000000 = C(158) TO C(155) TO C(156) 
U(IJ)'S  0.0, 0.001000 = C(55) TO C(155) 
U(IJ)'S  0.0, 0.001000 = C(56) TO C(156) 
U(IJ)'S  0.0, 0.020000 = C(57) TO C(157) 
U(IJ)'S  0.0, 0.001000 = C(58) TO C(158) 
DISTANCE 1.540000 , 0.050000 = C(22) TO C(59) 
DISTANCE 1.540000 , 0.050000 = C(59) TO C(60) 
DISTANCE 1.540000 , 0.050000 = C(59) TO C(61) 
DISTANCE 1.540000 , 0.050000 = C(59) TO C(62) 
ANGLE 109.000000 , 1.000000 = C(22) TO C(59) TO C(60) 
ANGLE 109.000000 , 1.000000 = C(22) TO C(59) TO C(61) 
ANGLE 109.000000 , 1.000000 = C(22) TO C(59) TO C(62) 
ANGLE 109.000000 , 1.000000 = C(60) TO C(59) TO C(61) 
ANGLE 109.000000 , 1.000000 = C(61) TO C(59) TO C(62) 
ANGLE 109.000000 , 1.000000 = C(62) TO C(59) TO C(60) 
DISTANCE 1.540000 , 0.050000 = C(22) TO C(159) 
DISTANCE 1.540000 , 0.050000 = C(159) TO C(160) 
DISTANCE 1.540000 , 0.050000 = C(159) TO C(161) 
DISTANCE 1.540000 , 0.050000 = C(159) TO C(162) 
ANGLE 109.000000 , 1.000000 = C(22) TO C(159) TO C(160) 
ANGLE 109.000000 , 1.000000 = C(22) TO C(159) TO C(161) 
ANGLE 109.000000 , 1.000000 = C(22) TO C(159) TO C(162) 
ANGLE 109.000000 , 1.000000 = C(160) TO C(159) TO C(161) 
ANGLE 109.000000 , 1.000000 = C(161) TO C(159) TO C(162) 
ANGLE 109.000000 , 1.000000 = C(162) TO C(159) TO C(160) 
U(IJ)'S  0.0, 0.001000 = C(59) TO C(159) 
U(IJ)'S  0.0, 0.010000 = C(60) TO C(160) 
U(IJ)'S  0.0, 0.001000 = C(61) TO C(161) 
U(IJ)'S  0.0, 0.001000 = C(62) TO C(162) 
END                                                                             
;
