# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 894419'
_audit_update_record             
;
2015-02-01 deposited with the CCDC.
2015-03-05 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          SQUEEZE
#--------------------------------------------------------------- 
# _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                   22.6217(4)
_cell_length_b                   22.6217(4)
_cell_length_c                   22.6217(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11576.5(4)

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 n '
_symmetry_space_group_name_Hall  'P -4n 2 3 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-z+1/2,y+1/2,-x+1/2
-x,y,-z
x+1/2,z+1/2,y+1/2
-x+1/2,-z+1/2,y+1/2
y,-z,-x
-y,z,-x
z,x,y
z,-x,-y
-z+1/2,-y+1/2,x+1/2
y+1/2,-x+1/2,-z+1/2
x,-y,-z
-x,-y,z
x+1/2,-z+1/2,-y+1/2
-z,x,-y
-y,-z,x
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
y,z,x
-y+1/2,x+1/2,-z+1/2
-z,-x,y
z+1/2,y+1/2,x+1/2
z+1/2,-y+1/2,-x+1/2
-x+1/2,z+1/2,-y+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            6

# Given Formula = C36 N6 S6 
# Dc =      0.81 Fooo =   3900.00 Mu =      2.57 M =    236.28
# Found Formula = C48 H61.50 N6 S6 
# Dc =      1.05 FOOO =   3900.00 Mu =      2.70 M =    304.98

_chemical_formula_sum            'C64 H82 N8 S8 '
_chemical_formula_moiety         'C64 H82 N8 S8 '
_chemical_compound_source        ?
_chemical_formula_weight         1219.94


_cell_measurement_reflns_used    101
_cell_measurement_theta_min      1.7985
_cell_measurement_theta_max      16.7037
_cell_measurement_temperature    120

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.380
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_max          0.498

_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3900

# Sheldrick geometric approximatio 0.90 0.90 
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_min  0.8984
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            4450
_reflns_number_total             4450
_diffrn_reflns_av_R_equivalents  0.053
# Number of reflections without Friedels Law is 4450 
# Number of reflections with Friedels Law is 2402 
# Theoretical number of reflections is about 2220 


_diffrn_reflns_theta_min         1.273
_diffrn_reflns_theta_max         27.517
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        27.517
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              1
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   4.09
_oxford_diffrn_Wilson_scale      191.98

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

_refine_diff_density_min         -0.43
_refine_diff_density_max         0.63


# 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>-10.0\s(I)
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     19
_refine_ls_number_parameters     182
_oxford_refine_ls_R_factor_ref   0.0803
_refine_ls_wR_factor_ref         0.1917
_refine_ls_goodness_of_fit_ref   1.0092
_refine_ls_shift/su_max          0.0006176
_refine_ls_shift/su_mean         0.0000439


# The values computed from all data 
_oxford_reflns_number_all        4450
_refine_ls_R_factor_all          0.0803
_refine_ls_wR_factor_all         0.1917

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3464
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_gt          0.1595

_refine_ls_abs_structure_Flack   -0.032(16)
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 12.7 19.8 9.66 2.44 
;

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

# Replace last . with number of unfound hydrogen atomsattached 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
S1 S -0.73407(4) -0.45190(5) -0.30457(5) 0.0558 1.0000 Uani . . . . . .
C2 C -0.78981(16) -0.39738(17) -0.30791(17) 0.0461 1.0000 Uani . . . . . .
C3 C -0.84738(16) -0.40626(17) -0.28623(16) 0.0442 1.0000 Uani . . . . . .
C4 C -0.88917(16) -0.36041(17) -0.28881(16) 0.0455 1.0000 Uani . . . . . .
C5 C -0.87658(16) -0.30461(15) -0.31304(17) 0.0462 1.0000 Uani . . . . . .
S6 S -0.93311(5) -0.25163(5) -0.31364(6) 0.0598 1.0000 Uani . U . . . .
C7 C -0.9096(3) -0.1884(3) -0.3580(4) 0.1064 1.0000 Uani . U . . . .
C8 C -0.9649(3) -0.1502(3) -0.3550(4) 0.1067 1.0000 Uani . U . . . .
H81 H -0.9543 -0.1101 -0.3659 0.1209 1.0000 Uiso R . . . . .
H83 H -0.9934 -0.1660 -0.3825 0.1205 1.0000 Uiso R . . . . .
H82 H -0.9802 -0.1500 -0.3153 0.1213 1.0000 Uiso R . . . . .
C9 C -0.8947(4) -0.2036(3) -0.4206(4) 0.1120 1.0000 Uani . U . . . .
H92 H -0.8896 -0.1680 -0.4437 0.1260 1.0000 Uiso R . . . . .
H91 H -0.9257 -0.2275 -0.4365 0.1253 1.0000 Uiso R . . . . .
H93 H -0.8585 -0.2259 -0.4216 0.1261 1.0000 Uiso R . . . . .
C10 C -0.8588(3) -0.1544(3) -0.3257(4) 0.1088 1.0000 Uani . U . . . .
H103 H -0.8486 -0.1195 -0.3479 0.1201 1.0000 Uiso R . . . . .
H101 H -0.8733 -0.1425 -0.2872 0.1200 1.0000 Uiso R . . . . .
H102 H -0.8244 -0.1796 -0.3204 0.1201 1.0000 Uiso R . . . . .
C11 C -0.81881(18) -0.29673(18) -0.3335(2) 0.0545 1.0000 Uani . . . . . .
C12 C -0.77724(17) -0.34246(19) -0.33070(19) 0.0535 1.0000 Uani . . . . . .
H121 H -0.7405 -0.3356 -0.3462 0.0610 1.0000 Uiso R . . . . .
H111 H -0.8073 -0.2607 -0.3499 0.0691 1.0000 Uiso R . . . . .
C13 C -0.94417(17) -0.38389(17) -0.26423(18) 0.0480 1.0000 Uani . . . . . .
N14 N -0.93560(13) -0.44271(13) -0.25250(16) 0.0471 1.0000 Uani . . . . . .
C15 C -0.87737(16) -0.45747(16) -0.26152(17) 0.0460 1.0000 Uani . . . . . .
N16 N -0.85262(14) -0.50844(14) -0.24788(16) 0.0495 1.0000 Uani . . . . . .
C17 C -0.7315(2) -0.4810(2) -0.3812(3) 0.0677 1.0000 Uani . . . . . .
C18 C -0.7035(3) -0.4373(3) -0.4239(3) 0.0827 1.0000 Uani . . . . . .
H183 H -0.6938 -0.4571 -0.4602 0.1248 1.0000 Uiso R . . . . .
H182 H -0.7314 -0.4059 -0.4321 0.1247 1.0000 Uiso R . . . . .
H181 H -0.6681 -0.4212 -0.4067 0.1250 1.0000 Uiso R . . . . .
C19 C -0.6935(3) -0.5368(2) -0.3747(4) 0.0933 1.0000 Uani . . . . . .
H191 H -0.6816 -0.5512 -0.4127 0.1360 1.0000 Uiso R . . . . .
H192 H -0.7166 -0.5664 -0.3550 0.1357 1.0000 Uiso R . . . . .
H193 H -0.6588 -0.5284 -0.3515 0.1361 1.0000 Uiso R . . . . .
C20 C -0.7936(2) -0.4963(2) -0.4017(3) 0.0753 1.0000 Uani . . . . . .
H203 H -0.7909 -0.5127 -0.4407 0.1110 1.0000 Uiso R . . . . .
H202 H -0.8097 -0.5256 -0.3760 0.1111 1.0000 Uiso R . . . . .
H201 H -0.8192 -0.4626 -0.4018 0.1111 1.0000 Uiso R . . . . .
H141 H -0.9628 -0.4667 -0.2411 0.0566 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07304(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . C2 . 1.765(4) yes
S1 . C17 . 1.856(6) yes
C2 . C3 . 1.406(5) yes
C2 . C12 . 1.375(6) yes
C3 . C4 . 1.405(5) yes
C3 . C15 . 1.454(5) yes
C4 . C5 . 1.405(5) yes
C4 . C13 . 1.463(5) yes
C5 . S6 . 1.753(4) yes
C5 . C11 . 1.398(5) yes
S6 . C7 . 1.826(6) yes
C7 . C8 . 1.523(9) yes
C7 . C9 . 1.494(11) yes
C7 . C10 . 1.564(12) yes
C8 . H81 . 0.970 no
C8 . H83 . 0.966 no
C8 . H82 . 0.962 no
C9 . H92 . 0.966 no
C9 . H91 . 0.956 no
C9 . H93 . 0.962 no
C10 . H103 . 0.963 no
C10 . H101 . 0.969 no
C10 . H102 . 0.972 no
C11 . C12 . 1.399(6) yes
C11 . H111 . 0.933 no
C12 . H121 . 0.915 no
C13 . N16 20_354 1.313(5) yes
C13 . N14 . 1.371(5) yes
N14 . C15 . 1.374(5) yes
N14 . H141 . 0.860 no
C15 . N16 . 1.318(5) yes
C17 . C18 . 1.519(8) yes
C17 . C19 . 1.533(7) yes
C17 . C20 . 1.521(7) yes
C18 . H183 . 0.961 no
C18 . H182 . 0.968 no
C18 . H181 . 0.962 no
C19 . H191 . 0.957 no
C19 . H192 . 0.960 no
C19 . H193 . 0.962 no
C20 . H203 . 0.961 no
C20 . H202 . 0.953 no
C20 . H201 . 0.958 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 . S1 . C17 . 103.3(2) yes
S1 . C2 . C3 . 123.2(3) yes
S1 . C2 . C12 . 120.0(3) yes
C3 . C2 . C12 . 116.8(3) yes
C2 . C3 . C4 . 120.2(3) yes
C2 . C3 . C15 . 132.8(4) yes
C4 . C3 . C15 . 106.9(3) yes
C3 . C4 . C5 . 122.9(3) yes
C3 . C4 . C13 . 106.8(3) yes
C5 . C4 . C13 . 130.3(3) yes
C4 . C5 . S6 . 118.0(3) yes
C4 . C5 . C11 . 115.7(3) yes
S6 . C5 . C11 . 126.3(3) yes
C5 . S6 . C7 . 109.1(2) yes
S6 . C7 . C8 . 100.4(4) yes
S6 . C7 . C9 . 114.0(5) yes
C8 . C7 . C9 . 111.0(7) yes
S6 . C7 . C10 . 110.1(6) yes
C8 . C7 . C10 . 107.6(6) yes
C9 . C7 . C10 . 112.9(6) yes
C7 . C8 . H81 . 108.5 no
C7 . C8 . H83 . 108.0 no
H81 . C8 . H83 . 110.3 no
C7 . C8 . H82 . 109.9 no
H81 . C8 . H82 . 108.8 no
H83 . C8 . H82 . 111.3 no
C7 . C9 . H92 . 110.4 no
C7 . C9 . H91 . 108.7 no
H92 . C9 . H91 . 110.7 no
C7 . C9 . H93 . 109.6 no
H92 . C9 . H93 . 108.9 no
H91 . C9 . H93 . 108.5 no
C7 . C10 . H103 . 109.6 no
C7 . C10 . H101 . 107.9 no
H103 . C10 . H101 . 108.9 no
C7 . C10 . H102 . 110.8 no
H103 . C10 . H102 . 110.7 no
H101 . C10 . H102 . 108.8 no
C5 . C11 . C12 . 121.3(4) yes
C5 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 118.5 no
C11 . C12 . C2 . 123.1(4) yes
C11 . C12 . H121 . 117.9 no
C2 . C12 . H121 . 118.9 no
C4 . C13 . N16 20_354 125.3(3) yes
C4 . C13 . N14 . 107.8(3) yes
N16 20_354 C13 . N14 . 126.7(4) yes
C13 . N14 . C15 . 110.0(3) yes
C13 . N14 . H141 . 124.7 no
C15 . N14 . H141 . 125.3 no
C3 . C15 . N14 . 108.1(3) yes
C3 . C15 . N16 . 126.0(3) yes
N14 . C15 . N16 . 125.8(3) yes
C15 . N16 . C13 11_434 122.3(3) yes
S1 . C17 . C18 . 112.1(3) yes
S1 . C17 . C19 . 102.7(4) yes
C18 . C17 . C19 . 111.3(5) yes
S1 . C17 . C20 . 109.6(4) yes
C18 . C17 . C20 . 109.9(5) yes
C19 . C17 . C20 . 111.1(4) yes
C17 . C18 . H183 . 109.7 no
C17 . C18 . H182 . 109.2 no
H183 . C18 . H182 . 109.1 no
C17 . C18 . H181 . 109.7 no
H183 . C18 . H181 . 109.3 no
H182 . C18 . H181 . 109.9 no
C17 . C19 . H191 . 110.5 no
C17 . C19 . H192 . 108.3 no
H191 . C19 . H192 . 109.3 no
C17 . C19 . H193 . 110.3 no
H191 . C19 . H193 . 109.2 no
H192 . C19 . H193 . 109.2 no
C17 . C20 . H203 . 108.0 no
C17 . C20 . H202 . 109.0 no
H203 . C20 . H202 . 108.5 no
C17 . C20 . H201 . 112.3 no
H203 . C20 . H201 . 110.1 no
H202 . C20 . H201 . 109.0 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 26/09/11 at 16:14:26
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  83,X'S) H   (  82,X'S) 
RIDE C   (   9,X'S) H   (  92,X'S) H   (  91,X'S) H   (  93,X'S) 
RIDE C   (  10,X'S) H   ( 103,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE N   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  18,X'S) H   ( 183,X'S) H   ( 182,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE C   (  20,X'S) H   ( 203,X'S) H   ( 202,X'S) H   ( 201,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 26/09/11 at 16:14:26
#
#LIST     16                                                                    
NO 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
U(IJ)'S  0.0, 0.0020000 = C(8) TO C(7) 
U(IJ)'S  0.0, 0.0020000 = C(9) TO C(7) 
U(IJ)'S  0.0, 0.0020000 = C(10) TO C(7) 
VIBRATION 0.0, 0.010000 = S(6) TO C(7) 
END                                                                             
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 198 7 ' '
2 0.000 0.000 0.500 311 64 ' '
3 0.000 0.500 0.500 311 64 ' '
4 0.000 0.500 0.000 311 64 ' '
5 0.194 0.194 0.194 31 1 ' '
6 0.194 0.806 0.806 30 1 ' '
7 0.306 0.306 0.694 31 1 ' '
8 0.306 0.694 0.306 31 1 ' '
9 0.500 0.500 0.000 311 64 ' '
10 0.500 0.000 0.500 311 64 ' '
11 0.500 0.000 0.000 311 64 ' '
12 0.500 0.500 0.500 198 7 ' '
13 0.694 0.306 0.306 30 1 ' '
14 0.694 0.694 0.694 31 1 ' '
15 0.806 0.194 0.806 30 1 ' '
16 0.806 0.806 0.194 31 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 894420'
_audit_update_record             
;
2015-02-01 deposited with the CCDC.
2015-03-05 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          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

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

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

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

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.7956(11)
_cell_length_b                   17.1258(15)
_cell_length_c                   18.8008(16)
_cell_angle_alpha                112.281(4)
_cell_angle_beta                 91.994(5)
_cell_angle_gamma                94.129(4)
_cell_volume                     3793.8(6)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C80 N8 S8 
# Dc =      1.16 Fooo =   1556.00 Mu =      2.81 M =   1329.46
# Found Formula = C80 H114 N8 S8 
# Dc =      1.26 FOOO =   1556.00 Mu =      2.85 M =   1444.37

_chemical_formula_sum            'C80 H114 N8 S8'
_chemical_formula_moiety         'C80 H114 N8 S8'
_chemical_compound_source        ?
_chemical_formula_weight         1444.37


_cell_measurement_reflns_used    138
_cell_measurement_theta_min      6.3681
_cell_measurement_theta_max      29.6042
_cell_measurement_temperature    120

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.112
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.498

_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1556
_exptl_absorpt_coefficient_mu    0.285

# Sheldrick geometric approximatio 0.96 0.97 
_exptl_absorpt_correction_T_min  0.9554
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            58037
_reflns_number_total             13404
_diffrn_reflns_av_R_equivalents  0.041
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13404 
# Theoretical number of reflections is about 26812 


_diffrn_reflns_theta_min         1.290
_diffrn_reflns_theta_max         25.028
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -20
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   1.47
_oxford_diffrn_Wilson_scale      86.49

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

_refine_diff_density_min         -0.51
_refine_diff_density_max         0.80


# 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>-10.0\s(I)
_refine_ls_number_reflns         13404
_refine_ls_number_restraints     0
_refine_ls_number_parameters     865
_oxford_refine_ls_R_factor_ref   0.0447
_refine_ls_wR_factor_ref         0.1021
_refine_ls_goodness_of_fit_ref   0.9698
_refine_ls_shift/su_max          0.0015164
_refine_ls_shift/su_mean         0.0000706


# The values computed from all data 
_oxford_reflns_number_all        13404
_refine_ls_R_factor_all          0.0447
_refine_ls_wR_factor_all         0.1021

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11476
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_gt          0.0939

# 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    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.72 3.54 0.937 
;

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

# Replace last . with number of unfound hydrogen atomsattached 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
S1 S 0.45094(3) 0.63612(3) 0.95333(2) 0.0201 1.0000 Uani . . . . . .
C2 C 0.40819(13) 0.53622(10) 0.88469(9) 0.0167 1.0000 Uani . . . . . .
C3 C 0.47227(13) 0.46925(10) 0.86958(9) 0.0156 1.0000 Uani . . . . . .
C4 C 0.44181(13) 0.38840(10) 0.81338(9) 0.0161 1.0000 Uani . . . . . .
C5 C 0.52787(12) 0.33642(10) 0.81287(9) 0.0148 1.0000 Uani . . . . . .
N6 N 0.52772(10) 0.25592(8) 0.76518(8) 0.0152 1.0000 Uani . . . . . .
C7 C 0.60127(13) 0.20602(10) 0.76995(9) 0.0160 1.0000 Uani . . . . . .
N8 N 0.68493(11) 0.22604(8) 0.82311(8) 0.0154 1.0000 Uani . . . . . .
C9 C 0.73579(13) 0.15504(10) 0.81350(9) 0.0152 1.0000 Uani . . . . . .
N10 N 0.81875(11) 0.14908(8) 0.85520(8) 0.0158 1.0000 Uani . . . . . .
C11 C 0.86932(13) 0.21464(10) 0.91390(9) 0.0154 1.0000 Uani . . . . . .
N12 N 0.84913(11) 0.29824(9) 0.94081(8) 0.0165 1.0000 Uani . . . . . .
C13 C 0.92057(13) 0.34407(10) 1.00091(9) 0.0151 1.0000 Uani . . . . . .
N14 N 0.92722(10) 0.42766(9) 1.04217(8) 0.0153 1.0000 Uani . . . . . .
C15 C 0.86060(12) 0.47897(10) 1.03112(9) 0.0143 1.0000 Uani . . . . . .
N16 N 0.77313(11) 0.45729(8) 0.98094(8) 0.0158 1.0000 Uani . . . . . .
C17 C 0.72287(13) 0.52779(10) 0.98960(9) 0.0156 1.0000 Uani . . . . . .
N18 N 0.63150(11) 0.53168(9) 0.95585(8) 0.0164 1.0000 Uani . . . . . .
C19 C 0.57600(13) 0.46477(10) 0.90244(9) 0.0158 1.0000 Uani . . . . . .
N20 N 0.60540(11) 0.38449(9) 0.86743(8) 0.0158 1.0000 Uani . . . . . .
H201 H 0.6599 0.3657 0.8821 0.0200 0.5000 Uiso . . . . . .
C21 C 0.78378(13) 0.60170(10) 1.04734(9) 0.0160 1.0000 Uani . . . . . .
C22 C 0.86923(13) 0.57060(10) 1.07423(9) 0.0157 1.0000 Uani . . . . . .
C23 C 0.94149(13) 0.62472(10) 1.13371(9) 0.0159 1.0000 Uani . . . . . .
S24 S 1.04099(3) 0.58493(3) 1.17253(2) 0.0194 1.0000 Uani . . . . . .
C25 C 1.10332(13) 0.67984(11) 1.24851(10) 0.0191 1.0000 Uani . . . . . .
C26 C 1.19207(14) 0.65411(11) 1.28841(10) 0.0225 1.0000 Uani . . . . . .
C27 C 1.24277(14) 0.72769(11) 1.35934(10) 0.0229 1.0000 Uani . . . . . .
C28 C 1.33314(15) 0.70087(12) 1.39713(11) 0.0276 1.0000 Uani . . . . . .
C29 C 1.37964(17) 0.76795(13) 1.47286(12) 0.0331 1.0000 Uani . . . . . .
C30 C 1.4733(2) 0.73944(16) 1.50551(16) 0.0554 1.0000 Uani . . . . . .
H303 H 1.4971 0.7818 1.5552 0.0823 1.0000 Uiso R . . . . .
H302 H 1.5305 0.7313 1.4711 0.0824 1.0000 Uiso R . . . . .
H301 H 1.4528 0.6877 1.5112 0.0822 1.0000 Uiso R . . . . .
H291 H 1.4036 0.8178 1.4642 0.0405 1.0000 Uiso R . . . . .
H292 H 1.3254 0.7830 1.5098 0.0401 1.0000 Uiso R . . . . .
H282 H 1.3882 0.6846 1.3627 0.0334 1.0000 Uiso R . . . . .
H281 H 1.3100 0.6511 1.4064 0.0337 1.0000 Uiso R . . . . .
H272 H 1.2686 0.7741 1.3453 0.0270 1.0000 Uiso R . . . . .
H271 H 1.1893 0.7479 1.3963 0.0257 1.0000 Uiso R . . . . .
H261 H 1.2457 0.6324 1.2525 0.0260 1.0000 Uiso R . . . . .
H262 H 1.1664 0.6091 1.3049 0.0266 1.0000 Uiso R . . . . .
H252 H 1.1324 0.7177 1.2256 0.0230 1.0000 Uiso R . . . . .
H251 H 1.0522 0.7071 1.2863 0.0214 1.0000 Uiso R . . . . .
C31 C 0.92674(13) 0.71101(10) 1.16091(9) 0.0181 1.0000 Uani . . . . . .
C32 C 0.84491(14) 0.74191(11) 1.13257(10) 0.0194 1.0000 Uani . . . . . .
C33 C 0.76985(13) 0.68882(10) 1.07594(9) 0.0175 1.0000 Uani . . . . . .
S34 S 0.66595(4) 0.72746(3) 1.03977(3) 0.0234 1.0000 Uani . . . . . .
C35 C 0.68532(15) 0.84113(11) 1.09376(10) 0.0233 1.0000 Uani . . . . . .
C36 C 0.65018(16) 0.86827(12) 1.17578(11) 0.0283 1.0000 Uani . . . . . .
C37 C 0.68439(16) 0.96076(12) 1.22515(11) 0.0280 1.0000 Uani . . . . . .
C38 C 0.62531(16) 1.02559(13) 1.20707(11) 0.0297 1.0000 Uani . . . . . .
C39 C 0.65867(18) 1.11582(13) 1.26275(12) 0.0345 1.0000 Uani . . . . . .
C40 C 0.6026(2) 1.18355(15) 1.24818(15) 0.0476 1.0000 Uani . . . . . .
H403 H 0.6302 1.2392 1.2866 0.0698 1.0000 Uiso R . . . . .
H402 H 0.6141 1.1816 1.1963 0.0710 1.0000 Uiso R . . . . .
H401 H 0.5269 1.1750 1.2558 0.0712 1.0000 Uiso R . . . . .
H391 H 0.7344 1.1266 1.2603 0.0413 1.0000 Uiso R . . . . .
H392 H 0.6440 1.1216 1.3159 0.0423 1.0000 Uiso R . . . . .
H382 H 0.6386 1.0213 1.1552 0.0365 1.0000 Uiso R . . . . .
H381 H 0.5494 1.0132 1.2108 0.0353 1.0000 Uiso R . . . . .
H372 H 0.7612 0.9718 1.2195 0.0336 1.0000 Uiso R . . . . .
H371 H 0.6743 0.9694 1.2780 0.0339 1.0000 Uiso R . . . . .
H362 H 0.6776 0.8319 1.1999 0.0345 1.0000 Uiso R . . . . .
H361 H 0.5723 0.8590 1.1719 0.0339 1.0000 Uiso R . . . . .
H351 H 0.7604 0.8615 1.0937 0.0273 1.0000 Uiso R . . . . .
H352 H 0.6425 0.8671 1.0653 0.0282 1.0000 Uiso R . . . . .
H321 H 0.8390 0.8008 1.1528 0.0221 1.0000 Uiso R . . . . .
H311 H 0.9744 0.7500 1.2002 0.0214 1.0000 Uiso R . . . . .
H161 H 0.7492 0.4060 0.9518 0.0196 0.5000 Uiso . . . . . .
C41 C 0.99077(13) 0.28677(10) 1.01522(9) 0.0159 1.0000 Uani . . . . . .
C42 C 0.95772(13) 0.20517(10) 0.96008(9) 0.0157 1.0000 Uani . . . . . .
C43 C 1.00845(13) 0.13359(10) 0.95566(10) 0.0182 1.0000 Uani . . . . . .
S44 S 0.96922(4) 0.03442(3) 0.88426(3) 0.0236 1.0000 Uani . . . . . .
C45 C 1.06399(14) -0.03432(10) 0.89562(10) 0.0205 1.0000 Uani . . . . . .
C46 C 1.03575(14) -0.12039(11) 0.83018(10) 0.0218 1.0000 Uani . . . . . .
C47 C 1.10058(14) -0.18970(11) 0.83488(10) 0.0217 1.0000 Uani . . . . . .
C48 C 1.06963(16) -0.27466(11) 0.76942(11) 0.0263 1.0000 Uani . . . . . .
C49 C 1.13240(17) -0.34569(12) 0.77199(12) 0.0322 1.0000 Uani . . . . . .
C50 C 1.1008(2) -0.42970(14) 0.70576(14) 0.0476 1.0000 Uani . . . . . .
H503 H 1.1450 -0.4723 0.7088 0.0694 1.0000 Uiso R . . . . .
H502 H 1.1091 -0.4238 0.6579 0.0707 1.0000 Uiso R . . . . .
H501 H 1.0287 -0.4461 0.7089 0.0717 1.0000 Uiso R . . . . .
H491 H 1.2054 -0.3293 0.7736 0.0381 1.0000 Uiso R . . . . .
H492 H 1.1195 -0.3532 0.8197 0.0383 1.0000 Uiso R . . . . .
H482 H 1.0788 -0.2688 0.7215 0.0308 1.0000 Uiso R . . . . .
H481 H 0.9956 -0.2911 0.7706 0.0304 1.0000 Uiso R . . . . .
H472 H 1.1749 -0.1745 0.8329 0.0264 1.0000 Uiso R . . . . .
H471 H 1.0910 -0.1956 0.8835 0.0256 1.0000 Uiso R . . . . .
H461 H 1.0462 -0.1147 0.7818 0.0267 1.0000 Uiso R . . . . .
H462 H 0.9625 -0.1374 0.8316 0.0254 1.0000 Uiso R . . . . .
H451 H 1.1341 -0.0115 0.8902 0.0250 1.0000 Uiso R . . . . .
H452 H 1.0607 -0.0388 0.9468 0.0250 1.0000 Uiso R . . . . .
C51 C 1.09088(13) 0.14655(11) 1.01032(10) 0.0203 1.0000 Uani . . . . . .
C52 C 1.12377(14) 0.22640(11) 1.06414(10) 0.0214 1.0000 Uani . . . . . .
C53 C 1.07757(13) 0.29927(11) 1.06800(9) 0.0177 1.0000 Uani . . . . . .
S54 S 1.12825(3) 0.39976(3) 1.13474(2) 0.0203 1.0000 Uani . . . . . .
C55 C 1.24845(14) 0.37377(11) 1.17248(10) 0.0216 1.0000 Uani . . . . . .
C56 C 1.31051(14) 0.45188(11) 1.23175(10) 0.0225 1.0000 Uani . . . . . .
C57 C 1.41340(14) 0.42825(12) 1.25793(11) 0.0252 1.0000 Uani . . . . . .
C58 C 1.47690(16) 0.50262(13) 1.32125(12) 0.0333 1.0000 Uani . . . . . .
C59 C 1.58336(19) 0.48094(18) 1.34543(15) 0.0506 1.0000 Uani . . . . . .
C60 C 1.57631(19) 0.42135(16) 1.38702(14) 0.0437 1.0000 Uani . . . . . .
H601 H 1.6517 0.4126 1.4015 0.0658 1.0000 Uiso R . . . . .
H603 H 1.5362 0.4480 1.4332 0.0662 1.0000 Uiso R . . . . .
H602 H 1.5397 0.3661 1.3528 0.0660 1.0000 Uiso R . . . . .
H591 H 1.6217 0.5338 1.3804 0.0614 1.0000 Uiso R . . . . .
H592 H 1.6285 0.4533 1.3024 0.0610 1.0000 Uiso R . . . . .
H581 H 1.4905 0.5476 1.3016 0.0396 1.0000 Uiso R . . . . .
H582 H 1.4349 0.5239 1.3675 0.0391 1.0000 Uiso R . . . . .
H571 H 1.4554 0.4053 1.2141 0.0293 1.0000 Uiso R . . . . .
H572 H 1.3971 0.3828 1.2764 0.0311 1.0000 Uiso R . . . . .
H562 H 1.3254 0.4933 1.2086 0.0267 1.0000 Uiso R . . . . .
H561 H 1.2676 0.4768 1.2769 0.0264 1.0000 Uiso R . . . . .
H551 H 1.2923 0.3486 1.1299 0.0251 1.0000 Uiso R . . . . .
H552 H 1.2310 0.3342 1.1969 0.0258 1.0000 Uiso R . . . . .
H521 H 1.1803 0.2306 1.0972 0.0260 1.0000 Uiso R . . . . .
H511 H 1.1263 0.1000 1.0107 0.0241 1.0000 Uiso R . . . . .
H121 H 0.7957 0.3182 0.9271 0.0209 0.5000 Uiso . . . . . .
C61 C 0.68156(13) 0.08374(10) 0.74852(9) 0.0156 1.0000 Uani . . . . . .
C62 C 0.59844(13) 0.11685(10) 0.72055(9) 0.0160 1.0000 Uani . . . . . .
C63 C 0.53046(13) 0.06518(11) 0.65644(9) 0.0182 1.0000 Uani . . . . . .
S64 S 0.43249(3) 0.10869(3) 0.61967(2) 0.0214 1.0000 Uani . . . . . .
C65 C 0.35700(14) 0.01597(11) 0.54970(10) 0.0201 1.0000 Uani . . . . . .
C66 C 0.26210(14) 0.04553(11) 0.51867(10) 0.0218 1.0000 Uani . . . . . .
C67 C 0.19659(14) -0.02899(11) 0.45712(10) 0.0229 1.0000 Uani . . . . . .
C68 C 0.10190(14) -0.00342(11) 0.42223(10) 0.0220 1.0000 Uani . . . . . .
C69 C 0.03697(15) -0.07914(12) 0.36194(11) 0.0288 1.0000 Uani . . . . . .
C70 C -0.05622(16) -0.05445(13) 0.32489(12) 0.0315 1.0000 Uani . . . . . .
H702 H -0.1016 -0.1042 0.2923 0.0469 1.0000 Uiso R . . . . .
H703 H -0.0337 -0.0245 0.2944 0.0475 1.0000 Uiso R . . . . .
H701 H -0.0978 -0.0191 0.3640 0.0466 1.0000 Uiso R . . . . .
H691 H 0.0812 -0.1096 0.3214 0.0343 1.0000 Uiso R . . . . .
H692 H 0.0114 -0.1170 0.3870 0.0346 1.0000 Uiso R . . . . .
H682 H 0.1254 0.0357 0.3990 0.0260 1.0000 Uiso R . . . . .
H681 H 0.0569 0.0257 0.4628 0.0252 1.0000 Uiso R . . . . .
H671 H 0.2415 -0.0578 0.4170 0.0261 1.0000 Uiso R . . . . .
H672 H 0.1708 -0.0693 0.4800 0.0271 1.0000 Uiso R . . . . .
H662 H 0.2857 0.0870 0.4973 0.0251 1.0000 Uiso R . . . . .
H661 H 0.2194 0.0741 0.5617 0.0253 1.0000 Uiso R . . . . .
H651 H 0.3987 -0.0138 0.5079 0.0223 1.0000 Uiso R . . . . .
H652 H 0.3329 -0.0221 0.5750 0.0236 1.0000 Uiso R . . . . .
C71 C 0.54749(14) -0.01988(11) 0.62425(10) 0.0218 1.0000 Uani . . . . . .
C72 C 0.62809(14) -0.05293(11) 0.65227(10) 0.0219 1.0000 Uani . . . . . .
C73 C 0.69756(13) -0.00292(11) 0.71433(10) 0.0182 1.0000 Uani . . . . . .
S74 S 0.80177(4) -0.04404(3) 0.74777(3) 0.0232 1.0000 Uani . . . . . .
C75 C 0.79757(14) -0.15247(11) 0.67848(10) 0.0225 1.0000 Uani . . . . . .
C76 C 0.71474(15) -0.21447(11) 0.68948(11) 0.0256 1.0000 Uani . . . . . .
C77 C 0.70166(14) -0.30007(11) 0.62167(11) 0.0247 1.0000 Uani . . . . . .
C78 C 0.79178(15) -0.35513(11) 0.61569(10) 0.0244 1.0000 Uani . . . . . .
C79 C 0.76758(16) -0.44366(12) 0.55280(12) 0.0311 1.0000 Uani . . . . . .
C80 C 0.8535(2) -0.50155(15) 0.54643(15) 0.0477 1.0000 Uani . . . . . .
H802 H 0.8348 -0.5558 0.5041 0.0716 1.0000 Uiso R . . . . .
H801 H 0.9216 -0.4768 0.5382 0.0717 1.0000 Uiso R . . . . .
H803 H 0.8610 -0.5112 0.5950 0.0713 1.0000 Uiso R . . . . .
H792 H 0.7555 -0.4384 0.5029 0.0361 1.0000 Uiso R . . . . .
H791 H 0.7042 -0.4697 0.5640 0.0366 1.0000 Uiso R . . . . .
H781 H 0.8555 -0.3291 0.6049 0.0283 1.0000 Uiso R . . . . .
H782 H 0.8046 -0.3597 0.6650 0.0301 1.0000 Uiso R . . . . .
H772 H 0.6950 -0.2904 0.5737 0.0308 1.0000 Uiso R . . . . .
H771 H 0.6373 -0.3312 0.6259 0.0300 1.0000 Uiso R . . . . .
H762 H 0.7353 -0.2236 0.7363 0.0303 1.0000 Uiso R . . . . .
H761 H 0.6473 -0.1890 0.6972 0.0305 1.0000 Uiso R . . . . .
H751 H 0.8680 -0.1708 0.6836 0.0264 1.0000 Uiso R . . . . .
H752 H 0.7888 -0.1540 0.6256 0.0271 1.0000 Uiso R . . . . .
H721 H 0.6371 -0.1106 0.6277 0.0258 1.0000 Uiso R . . . . .
H711 H 0.5036 -0.0564 0.5825 0.0260 1.0000 Uiso R . . . . .
H81 H 0.7049 0.2760 0.8542 0.0189 0.5000 Uiso . . . . . .
C81 C 0.34386(13) 0.37083(10) 0.77111(9) 0.0165 1.0000 Uani . . . . . .
S82 S 0.30711(3) 0.26930(3) 0.70111(2) 0.0209 1.0000 Uani . . . . . .
C83 C 0.18214(13) 0.28107(11) 0.65950(10) 0.0201 1.0000 Uani . . . . . .
C84 C 0.19117(14) 0.32899(12) 0.60545(10) 0.0237 1.0000 Uani . . . . . .
C85 C 0.08486(14) 0.33885(11) 0.57231(11) 0.0244 1.0000 Uani . . . . . .
C86 C 0.02977(14) 0.25688(12) 0.51416(10) 0.0243 1.0000 Uani . . . . . .
C87 C -0.06456(15) 0.27049(13) 0.47009(12) 0.0303 1.0000 Uani . . . . . .
C88 C -0.11774(19) 0.18859(17) 0.41006(13) 0.0468 1.0000 Uani . . . . . .
H883 H -0.1766 0.2022 0.3837 0.0685 1.0000 Uiso R . . . . .
H882 H -0.0695 0.1589 0.3719 0.0694 1.0000 Uiso R . . . . .
H881 H -0.1448 0.1502 0.4336 0.0693 1.0000 Uiso R . . . . .
H872 H -0.0419 0.3098 0.4458 0.0363 1.0000 Uiso R . . . . .
H871 H -0.1141 0.2977 0.5077 0.0357 1.0000 Uiso R . . . . .
H862 H 0.0788 0.2277 0.4767 0.0301 1.0000 Uiso R . . . . .
H861 H 0.0065 0.2178 0.5396 0.0295 1.0000 Uiso R . . . . .
H852 H 0.0948 0.3780 0.5472 0.0294 1.0000 Uiso R . . . . .
H851 H 0.0400 0.3630 0.6147 0.0287 1.0000 Uiso R . . . . .
H842 H 0.2332 0.2992 0.5632 0.0279 1.0000 Uiso R . . . . .
H841 H 0.2271 0.3842 0.6332 0.0282 1.0000 Uiso R . . . . .
H832 H 0.1522 0.2235 0.6314 0.0238 1.0000 Uiso R . . . . .
H831 H 0.1362 0.3071 0.7000 0.0230 1.0000 Uiso R . . . . .
C89 C 0.27981(13) 0.43734(11) 0.78860(10) 0.0185 1.0000 Uani . . . . . .
C90 C 0.31119(13) 0.51761(11) 0.84282(9) 0.0186 1.0000 Uani . . . . . .
H901 H 0.2650 0.5598 0.8519 0.0227 1.0000 Uiso R . . . . .
H891 H 0.2137 0.4277 0.7637 0.0215 1.0000 Uiso R . . . . .
C91 C 0.35719(14) 0.70487(11) 0.94039(10) 0.0201 1.0000 Uani . . . . . .
C92 C 0.39719(14) 0.79400(11) 0.99690(10) 0.0212 1.0000 Uani . . . . . .
C93 C 0.33407(14) 0.86356(11) 0.99108(10) 0.0206 1.0000 Uani . . . . . .
C94 C 0.37632(14) 0.95086(11) 1.04892(10) 0.0219 1.0000 Uani . . . . . .
C95 C 0.31999(15) 1.02298(12) 1.04132(11) 0.0270 1.0000 Uani . . . . . .
C96 C 0.36774(18) 1.10940(12) 1.09604(12) 0.0338 1.0000 Uani . . . . . .
H961 H 0.3322 1.1537 1.0885 0.0499 1.0000 Uiso R . . . . .
H963 H 0.4412 1.1162 1.0882 0.0505 1.0000 Uiso R . . . . .
H962 H 0.3620 1.1154 1.1478 0.0512 1.0000 Uiso R . . . . .
H951 H 0.3248 1.0200 0.9891 0.0330 1.0000 Uiso R . . . . .
H952 H 0.2466 1.0163 1.0518 0.0327 1.0000 Uiso R . . . . .
H941 H 0.4498 0.9594 1.0413 0.0258 1.0000 Uiso R . . . . .
H942 H 0.3681 0.9527 1.1003 0.0266 1.0000 Uiso R . . . . .
H931 H 0.3371 0.8647 0.9400 0.0260 1.0000 Uiso R . . . . .
H932 H 0.2599 0.8522 0.9991 0.0240 1.0000 Uiso R . . . . .
H922 H 0.4685 0.8048 0.9866 0.0260 1.0000 Uiso R . . . . .
H921 H 0.3934 0.7950 1.0485 0.0263 1.0000 Uiso R . . . . .
H911 H 0.3559 0.7020 0.8871 0.0254 1.0000 Uiso R . . . . .
H912 H 0.2867 0.6896 0.9521 0.0237 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11185(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . C2 . 1.7417(17) yes
S1 . C91 . 1.8124(17) yes
C2 . C3 . 1.405(2) yes
C2 . C90 . 1.395(2) yes
C3 . C4 . 1.404(2) yes
C3 . C19 . 1.464(2) yes
C4 . C5 . 1.463(2) yes
C4 . C81 . 1.410(2) yes
C5 . N6 . 1.329(2) yes
C5 . N20 . 1.373(2) yes
N6 . C7 . 1.339(2) yes
C7 . N8 . 1.369(2) yes
C7 . C62 . 1.453(2) yes
N8 . C9 . 1.375(2) yes
N8 . H81 . 0.847 no
C9 . N10 . 1.330(2) yes
C9 . C61 . 1.467(2) yes
N10 . C11 . 1.343(2) yes
C11 . N12 . 1.373(2) yes
C11 . C42 . 1.458(2) yes
N12 . C13 . 1.371(2) yes
N12 . H121 . 0.860 no
C13 . N14 . 1.339(2) yes
C13 . C41 . 1.467(2) yes
N14 . C15 . 1.333(2) yes
C15 . N16 . 1.372(2) yes
C15 . C22 . 1.462(2) yes
N16 . C17 . 1.367(2) yes
N16 . H161 . 0.865 no
C17 . N18 . 1.329(2) yes
C17 . C21 . 1.465(2) yes
N18 . C19 . 1.337(2) yes
C19 . N20 . 1.368(2) yes
N20 . H201 . 0.867 no
C21 . C22 . 1.409(2) yes
C21 . C33 . 1.408(2) yes
C22 . C23 . 1.408(2) yes
C23 . S24 . 1.7479(17) yes
C23 . C31 . 1.398(2) yes
S24 . C25 . 1.8144(17) yes
C25 . C26 . 1.520(2) yes
C25 . H252 . 0.966 no
C25 . H251 . 0.987 no
C26 . C27 . 1.528(2) yes
C26 . H261 . 0.972 no
C26 . H262 . 0.975 no
C27 . C28 . 1.523(3) yes
C27 . H272 . 0.968 no
C27 . H271 . 0.978 no
C28 . C29 . 1.518(3) yes
C28 . H282 . 0.958 no
C28 . H281 . 0.961 no
C29 . C30 . 1.521(3) yes
C29 . H291 . 0.959 no
C29 . H292 . 0.976 no
C30 . H303 . 0.962 no
C30 . H302 . 0.976 no
C30 . H301 . 0.952 no
C31 . C32 . 1.384(2) yes
C31 . H311 . 0.949 no
C32 . C33 . 1.397(2) yes
C32 . H321 . 0.944 no
C33 . S34 . 1.7529(17) yes
S34 . C35 . 1.8155(18) yes
C35 . C36 . 1.527(3) yes
C35 . H351 . 0.999 no
C35 . H352 . 0.989 no
C36 . C37 . 1.523(3) yes
C36 . H362 . 0.976 no
C36 . H361 . 0.994 no
C37 . C38 . 1.519(3) yes
C37 . H372 . 1.004 no
C37 . H371 . 0.963 no
C38 . C39 . 1.521(3) yes
C38 . H382 . 0.971 no
C38 . H381 . 0.990 no
C39 . C40 . 1.511(3) yes
C39 . H391 . 0.979 no
C39 . H392 . 0.993 no
C40 . H403 . 0.983 no
C40 . H402 . 0.980 no
C40 . H401 . 0.992 no
C41 . C42 . 1.411(2) yes
C41 . C53 . 1.411(2) yes
C42 . C43 . 1.404(2) yes
C43 . S44 . 1.7435(17) yes
C43 . C51 . 1.391(2) yes
S44 . C45 . 1.8111(17) yes
C45 . C46 . 1.528(2) yes
C45 . H451 . 0.977 no
C45 . H452 . 0.996 no
C46 . C47 . 1.524(2) yes
C46 . H461 . 0.963 no
C46 . H462 . 0.966 no
C47 . C48 . 1.521(2) yes
C47 . H472 . 0.974 no
C47 . H471 . 0.968 no
C48 . C49 . 1.520(2) yes
C48 . H482 . 0.954 no
C48 . H481 . 0.972 no
C49 . C50 . 1.519(3) yes
C49 . H491 . 0.952 no
C49 . H492 . 0.972 no
C50 . H503 . 0.973 no
C50 . H502 . 0.951 no
C50 . H501 . 0.954 no
C51 . C52 . 1.382(2) yes
C51 . H511 . 0.948 no
C52 . C53 . 1.397(2) yes
C52 . H521 . 0.918 no
C53 . S54 . 1.7612(17) yes
S54 . C55 . 1.8247(18) yes
C55 . C56 . 1.522(2) yes
C55 . H551 . 0.973 no
C55 . H552 . 0.969 no
C56 . C57 . 1.524(2) yes
C56 . H562 . 0.975 no
C56 . H561 . 0.998 no
C57 . C58 . 1.528(3) yes
C57 . H571 . 0.969 no
C57 . H572 . 0.978 no
C58 . C59 . 1.536(3) yes
C58 . H581 . 0.979 no
C58 . H582 . 0.999 no
C59 . C60 . 1.503(3) yes
C59 . H591 . 0.977 no
C59 . H592 . 0.997 no
C60 . H601 . 1.029 no
C60 . H603 . 0.995 no
C60 . H602 . 0.992 no
C61 . C62 . 1.415(2) yes
C61 . C73 . 1.410(2) yes
C62 . C63 . 1.414(2) yes
C63 . S64 . 1.7519(17) yes
C63 . C71 . 1.386(2) yes
S64 . C65 . 1.8143(17) yes
C65 . C66 . 1.528(2) yes
C65 . H651 . 0.963 no
C65 . H652 . 0.982 no
C66 . C67 . 1.526(2) yes
C66 . H662 . 0.975 no
C66 . H661 . 0.980 no
C67 . C68 . 1.526(2) yes
C67 . H671 . 0.965 no
C67 . H672 . 0.987 no
C68 . C69 . 1.524(2) yes
C68 . H682 . 0.965 no
C68 . H681 . 0.973 no
C69 . C70 . 1.524(3) yes
C69 . H691 . 0.972 no
C69 . H692 . 0.980 no
C70 . H702 . 0.972 no
C70 . H703 . 0.943 no
C70 . H701 . 0.961 no
C71 . C72 . 1.391(3) yes
C71 . H711 . 0.933 no
C72 . C73 . 1.395(2) yes
C72 . H721 . 0.936 no
C73 . S74 . 1.7556(17) yes
S74 . C75 . 1.8151(18) yes
C75 . C76 . 1.521(3) yes
C75 . H751 . 0.988 no
C75 . H752 . 0.987 no
C76 . C77 . 1.528(2) yes
C76 . H762 . 0.980 no
C76 . H761 . 0.985 no
C77 . C78 . 1.522(3) yes
C77 . H772 . 0.979 no
C77 . H771 . 0.971 no
C78 . C79 . 1.530(2) yes
C78 . H781 . 0.966 no
C78 . H782 . 0.970 no
C79 . C80 . 1.511(3) yes
C79 . H792 . 0.985 no
C79 . H791 . 0.965 no
C80 . H802 . 0.973 no
C80 . H801 . 0.984 no
C80 . H803 . 0.990 no
C81 . S82 . 1.7552(17) yes
C81 . C89 . 1.395(2) yes
S82 . C83 . 1.8134(17) yes
C83 . C84 . 1.532(2) yes
C83 . H832 . 0.967 no
C83 . H831 . 0.967 no
C84 . C85 . 1.523(2) yes
C84 . H842 . 0.971 no
C84 . H841 . 0.962 no
C85 . C86 . 1.518(2) yes
C85 . H852 . 0.960 no
C85 . H851 . 0.975 no
C86 . C87 . 1.522(3) yes
C86 . H862 . 0.973 no
C86 . H861 . 0.995 no
C87 . C88 . 1.521(3) yes
C87 . H872 . 0.979 no
C87 . H871 . 0.971 no
C88 . H883 . 0.977 no
C88 . H882 . 0.976 no
C88 . H881 . 0.973 no
C89 . C90 . 1.385(2) yes
C89 . H891 . 0.925 no
C90 . H901 . 0.935 no
C91 . C92 . 1.530(2) yes
C91 . H911 . 0.983 no
C91 . H912 . 0.977 no
C92 . C93 . 1.521(2) yes
C92 . H922 . 0.959 no
C92 . H921 . 0.966 no
C93 . C94 . 1.523(2) yes
C93 . H931 . 0.971 no
C93 . H932 . 0.983 no
C94 . C95 . 1.523(2) yes
C94 . H941 . 0.965 no
C94 . H942 . 0.963 no
C95 . C96 . 1.515(3) yes
C95 . H951 . 0.968 no
C95 . H952 . 0.974 no
C96 . H961 . 0.963 no
C96 . H963 . 0.962 no
C96 . H962 . 0.946 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 . S1 . C91 . 104.41(8) yes
S1 . C2 . C3 . 119.97(13) yes
S1 . C2 . C90 . 123.39(13) yes
C3 . C2 . C90 . 116.64(15) yes
C2 . C3 . C4 . 121.70(15) yes
C2 . C3 . C19 . 131.81(15) yes
C4 . C3 . C19 . 106.48(14) yes
C3 . C4 . C5 . 106.32(14) yes
C3 . C4 . C81 . 120.92(15) yes
C5 . C4 . C81 . 132.76(15) yes
C4 . C5 . N6 . 123.36(14) yes
C4 . C5 . N20 . 109.13(14) yes
N6 . C5 . N20 . 127.50(15) yes
C5 . N6 . C7 . 123.22(14) yes
N6 . C7 . N8 . 127.77(15) yes
N6 . C7 . C62 . 123.40(15) yes
N8 . C7 . C62 . 108.67(14) yes
C7 . N8 . C9 . 110.04(14) yes
C7 . N8 . H81 . 124.0 no
C9 . N8 . H81 . 125.7 no
N8 . C9 . N10 . 127.53(15) yes
N8 . C9 . C61 . 108.10(14) yes
N10 . C9 . C61 . 124.36(14) yes
C9 . N10 . C11 . 124.31(14) yes
N10 . C11 . N12 . 128.06(15) yes
N10 . C11 . C42 . 122.78(14) yes
N12 . C11 . C42 . 109.16(14) yes
C11 . N12 . C13 . 108.89(14) yes
C11 . N12 . H121 . 126.2 no
C13 . N12 . H121 . 124.4 no
N12 . C13 . N14 . 127.05(15) yes
N12 . C13 . C41 . 109.31(14) yes
N14 . C13 . C41 . 123.64(15) yes
C13 . N14 . C15 . 123.48(14) yes
N14 . C15 . N16 . 127.82(15) yes
N14 . C15 . C22 . 123.83(15) yes
N16 . C15 . C22 . 108.34(14) yes
C15 . N16 . C17 . 109.90(13) yes
C15 . N16 . H161 . 125.2 no
C17 . N16 . H161 . 124.6 no
N16 . C17 . N18 . 127.78(15) yes
N16 . C17 . C21 . 108.63(14) yes
N18 . C17 . C21 . 123.50(15) yes
C17 . N18 . C19 . 123.92(14) yes
C3 . C19 . N18 . 123.10(14) yes
C3 . C19 . N20 . 109.15(14) yes
N18 . C19 . N20 . 127.69(15) yes
C5 . N20 . C19 . 108.90(13) yes
C5 . N20 . H201 . 125.8 no
C19 . N20 . H201 . 124.8 no
C17 . C21 . C22 . 106.29(14) yes
C17 . C21 . C33 . 132.21(15) yes
C22 . C21 . C33 . 121.50(15) yes
C15 . C22 . C21 . 106.79(14) yes
C15 . C22 . C23 . 131.74(15) yes
C21 . C22 . C23 . 121.44(15) yes
C22 . C23 . S24 . 121.38(13) yes
C22 . C23 . C31 . 116.08(15) yes
S24 . C23 . C31 . 122.51(13) yes
C23 . S24 . C25 . 102.32(8) yes
S24 . C25 . C26 . 108.01(12) yes
S24 . C25 . H252 . 108.8 no
C26 . C25 . H252 . 108.9 no
S24 . C25 . H251 . 110.4 no
C26 . C25 . H251 . 109.4 no
H252 . C25 . H251 . 111.3 no
C25 . C26 . C27 . 112.64(15) yes
C25 . C26 . H261 . 109.4 no
C27 . C26 . H261 . 108.6 no
C25 . C26 . H262 . 110.5 no
C27 . C26 . H262 . 107.8 no
H261 . C26 . H262 . 107.7 no
C26 . C27 . C28 . 111.65(15) yes
C26 . C27 . H272 . 110.2 no
C28 . C27 . H272 . 109.2 no
C26 . C27 . H271 . 108.5 no
C28 . C27 . H271 . 109.2 no
H272 . C27 . H271 . 108.0 no
C27 . C28 . C29 . 114.61(16) yes
C27 . C28 . H282 . 110.1 no
C29 . C28 . H282 . 108.4 no
C27 . C28 . H281 . 109.7 no
C29 . C28 . H281 . 108.0 no
H282 . C28 . H281 . 105.7 no
C28 . C29 . C30 . 112.20(18) yes
C28 . C29 . H291 . 108.8 no
C30 . C29 . H291 . 107.6 no
C28 . C29 . H292 . 109.6 no
C30 . C29 . H292 . 110.7 no
H291 . C29 . H292 . 107.9 no
C29 . C30 . H303 . 109.6 no
C29 . C30 . H302 . 110.1 no
H303 . C30 . H302 . 109.1 no
C29 . C30 . H301 . 109.3 no
H303 . C30 . H301 . 109.0 no
H302 . C30 . H301 . 109.7 no
C23 . C31 . C32 . 122.41(15) yes
C23 . C31 . H311 . 119.1 no
C32 . C31 . H311 . 118.5 no
C31 . C32 . C33 . 122.30(15) yes
C31 . C32 . H321 . 118.8 no
C33 . C32 . H321 . 118.9 no
C21 . C33 . C32 . 116.16(15) yes
C21 . C33 . S34 . 121.24(13) yes
C32 . C33 . S34 . 122.58(13) yes
C33 . S34 . C35 . 103.50(8) yes
S34 . C35 . C36 . 113.35(13) yes
S34 . C35 . H351 . 109.6 no
C36 . C35 . H351 . 111.1 no
S34 . C35 . H352 . 106.3 no
C36 . C35 . H352 . 108.6 no
H351 . C35 . H352 . 107.6 no
C35 . C36 . C37 . 113.00(15) yes
C35 . C36 . H362 . 109.3 no
C37 . C36 . H362 . 109.8 no
C35 . C36 . H361 . 107.2 no
C37 . C36 . H361 . 109.4 no
H362 . C36 . H361 . 108.0 no
C36 . C37 . C38 . 115.78(16) yes
C36 . C37 . H372 . 108.3 no
C38 . C37 . H372 . 108.6 no
C36 . C37 . H371 . 107.9 no
C38 . C37 . H371 . 107.2 no
H372 . C37 . H371 . 108.9 no
C37 . C38 . C39 . 112.33(17) yes
C37 . C38 . H382 . 109.0 no
C39 . C38 . H382 . 108.6 no
C37 . C38 . H381 . 108.4 no
C39 . C38 . H381 . 108.5 no
H382 . C38 . H381 . 110.2 no
C38 . C39 . C40 . 115.07(19) yes
C38 . C39 . H391 . 107.9 no
C40 . C39 . H391 . 109.4 no
C38 . C39 . H392 . 109.5 no
C40 . C39 . H392 . 105.9 no
H391 . C39 . H392 . 109.0 no
C39 . C40 . H403 . 108.7 no
C39 . C40 . H402 . 110.2 no
H403 . C40 . H402 . 109.6 no
C39 . C40 . H401 . 108.5 no
H403 . C40 . H401 . 107.8 no
H402 . C40 . H401 . 112.0 no
C13 . C41 . C42 . 105.86(14) yes
C13 . C41 . C53 . 133.50(15) yes
C42 . C41 . C53 . 120.62(15) yes
C11 . C42 . C41 . 106.76(14) yes
C11 . C42 . C43 . 131.28(15) yes
C41 . C42 . C43 . 121.95(15) yes
C42 . C43 . S44 . 120.81(13) yes
C42 . C43 . C51 . 116.58(15) yes
S44 . C43 . C51 . 122.60(13) yes
C43 . S44 . C45 . 104.83(8) yes
S44 . C45 . C46 . 105.88(12) yes
S44 . C45 . H451 . 108.7 no
C46 . C45 . H451 . 109.9 no
S44 . C45 . H452 . 110.9 no
C46 . C45 . H452 . 111.2 no
H451 . C45 . H452 . 110.1 no
C45 . C46 . C47 . 113.57(14) yes
C45 . C46 . H461 . 108.9 no
C47 . C46 . H461 . 108.5 no
C45 . C46 . H462 . 108.5 no
C47 . C46 . H462 . 108.5 no
H461 . C46 . H462 . 108.8 no
C46 . C47 . C48 . 112.17(14) yes
C46 . C47 . H472 . 110.4 no
C48 . C47 . H472 . 108.2 no
C46 . C47 . H471 . 109.1 no
C48 . C47 . H471 . 109.1 no
H472 . C47 . H471 . 107.9 no
C47 . C48 . C49 . 113.88(15) yes
C47 . C48 . H482 . 109.0 no
C49 . C48 . H482 . 108.5 no
C47 . C48 . H481 . 109.4 no
C49 . C48 . H481 . 108.5 no
H482 . C48 . H481 . 107.4 no
C48 . C49 . C50 . 112.95(17) yes
C48 . C49 . H491 . 109.4 no
C50 . C49 . H491 . 111.3 no
C48 . C49 . H492 . 107.8 no
C50 . C49 . H492 . 107.8 no
H491 . C49 . H492 . 107.3 no
C49 . C50 . H503 . 109.8 no
C49 . C50 . H502 . 110.0 no
H503 . C50 . H502 . 108.8 no
C49 . C50 . H501 . 108.6 no
H503 . C50 . H501 . 110.6 no
H502 . C50 . H501 . 109.2 no
C43 . C51 . C52 . 121.57(16) yes
C43 . C51 . H511 . 119.8 no
C52 . C51 . H511 . 118.6 no
C51 . C52 . C53 . 123.12(16) yes
C51 . C52 . H521 . 116.9 no
C53 . C52 . H521 . 119.9 no
C41 . C53 . C52 . 116.04(15) yes
C41 . C53 . S54 . 123.33(13) yes
C52 . C53 . S54 . 120.62(13) yes
C53 . S54 . C55 . 101.08(8) yes
S54 . C55 . C56 . 112.05(12) yes
S54 . C55 . H551 . 108.5 no
C56 . C55 . H551 . 108.3 no
S54 . C55 . H552 . 109.5 no
C56 . C55 . H552 . 108.3 no
H551 . C55 . H552 . 110.2 no
C55 . C56 . C57 . 110.33(15) yes
C55 . C56 . H562 . 109.0 no
C57 . C56 . H562 . 109.5 no
C55 . C56 . H561 . 109.1 no
C57 . C56 . H561 . 109.7 no
H562 . C56 . H561 . 109.3 no
C56 . C57 . C58 . 113.28(16) yes
C56 . C57 . H571 . 109.3 no
C58 . C57 . H571 . 109.5 no
C56 . C57 . H572 . 108.2 no
C58 . C57 . H572 . 109.5 no
H571 . C57 . H572 . 106.8 no
C57 . C58 . C59 . 113.91(19) yes
C57 . C58 . H581 . 107.7 no
C59 . C58 . H581 . 107.7 no
C57 . C58 . H582 . 109.3 no
C59 . C58 . H582 . 108.8 no
H581 . C58 . H582 . 109.3 no
C58 . C59 . C60 . 114.58(19) yes
C58 . C59 . H591 . 107.6 no
C60 . C59 . H591 . 107.3 no
C58 . C59 . H592 . 115.3 no
C60 . C59 . H592 . 103.6 no
H591 . C59 . H592 . 108.1 no
C59 . C60 . H601 . 107.8 no
C59 . C60 . H603 . 107.2 no
H601 . C60 . H603 . 112.1 no
C59 . C60 . H602 . 109.9 no
H601 . C60 . H602 . 109.3 no
H603 . C60 . H602 . 110.4 no
C9 . C61 . C62 . 106.34(14) yes
C9 . C61 . C73 . 132.88(15) yes
C62 . C61 . C73 . 120.78(15) yes
C7 . C62 . C61 . 106.80(14) yes
C7 . C62 . C63 . 131.64(15) yes
C61 . C62 . C63 . 121.55(15) yes
C62 . C63 . S64 . 120.74(13) yes
C62 . C63 . C71 . 116.46(15) yes
S64 . C63 . C71 . 122.79(13) yes
C63 . S64 . C65 . 103.10(8) yes
S64 . C65 . C66 . 108.05(11) yes
S64 . C65 . H651 . 110.9 no
C66 . C65 . H651 . 109.7 no
S64 . C65 . H652 . 109.4 no
C66 . C65 . H652 . 109.5 no
H651 . C65 . H652 . 109.2 no
C65 . C66 . C67 . 111.11(14) yes
C65 . C66 . H662 . 109.7 no
C67 . C66 . H662 . 109.9 no
C65 . C66 . H661 . 108.6 no
C67 . C66 . H661 . 110.1 no
H662 . C66 . H661 . 107.3 no
C66 . C67 . C68 . 113.74(15) yes
C66 . C67 . H671 . 108.3 no
C68 . C67 . H671 . 109.6 no
C66 . C67 . H672 . 109.1 no
C68 . C67 . H672 . 108.1 no
H671 . C67 . H672 . 107.8 no
C67 . C68 . C69 . 112.62(15) yes
C67 . C68 . H682 . 109.5 no
C69 . C68 . H682 . 109.2 no
C67 . C68 . H681 . 109.4 no
C69 . C68 . H681 . 108.5 no
H682 . C68 . H681 . 107.6 no
C68 . C69 . C70 . 113.28(16) yes
C68 . C69 . H691 . 109.4 no
C70 . C69 . H691 . 108.0 no
C68 . C69 . H692 . 108.1 no
C70 . C69 . H692 . 109.3 no
H691 . C69 . H692 . 108.6 no
C69 . C70 . H702 . 111.2 no
C69 . C70 . H703 . 111.1 no
H702 . C70 . H703 . 108.2 no
C69 . C70 . H701 . 110.2 no
H702 . C70 . H701 . 107.6 no
H703 . C70 . H701 . 108.4 no
C63 . C71 . C72 . 122.16(16) yes
C63 . C71 . H711 . 119.2 no
C72 . C71 . H711 . 118.6 no
C71 . C72 . C73 . 122.44(16) yes
C71 . C72 . H721 . 118.7 no
C73 . C72 . H721 . 118.8 no
C61 . C73 . C72 . 116.58(15) yes
C61 . C73 . S74 . 120.99(13) yes
C72 . C73 . S74 . 122.41(13) yes
C73 . S74 . C75 . 103.59(8) yes
S74 . C75 . C76 . 115.46(12) yes
S74 . C75 . H751 . 105.5 no
C76 . C75 . H751 . 109.3 no
S74 . C75 . H752 . 110.1 no
C76 . C75 . H752 . 109.6 no
H751 . C75 . H752 . 106.4 no
C75 . C76 . C77 . 112.82(15) yes
C75 . C76 . H762 . 108.6 no
C77 . C76 . H762 . 108.7 no
C75 . C76 . H761 . 108.9 no
C77 . C76 . H761 . 109.9 no
H762 . C76 . H761 . 107.9 no
C76 . C77 . C78 . 114.79(16) yes
C76 . C77 . H772 . 108.9 no
C78 . C77 . H772 . 107.7 no
C76 . C77 . H771 . 108.7 no
C78 . C77 . H771 . 108.5 no
H772 . C77 . H771 . 108.1 no
C77 . C78 . C79 . 111.92(16) yes
C77 . C78 . H781 . 110.7 no
C79 . C78 . H781 . 108.7 no
C77 . C78 . H782 . 108.5 no
C79 . C78 . H782 . 109.6 no
H781 . C78 . H782 . 107.3 no
C78 . C79 . C80 . 113.81(18) yes
C78 . C79 . H792 . 109.0 no
C80 . C79 . H792 . 108.8 no
C78 . C79 . H791 . 108.5 no
C80 . C79 . H791 . 108.0 no
H792 . C79 . H791 . 108.6 no
C79 . C80 . H802 . 109.8 no
C79 . C80 . H801 . 112.0 no
H802 . C80 . H801 . 109.4 no
C79 . C80 . H803 . 108.8 no
H802 . C80 . H803 . 108.7 no
H801 . C80 . H803 . 108.1 no
C4 . C81 . S82 . 120.25(13) yes
C4 . C81 . C89 . 116.60(15) yes
S82 . C81 . C89 . 123.15(13) yes
C81 . S82 . C83 . 103.38(8) yes
S82 . C83 . C84 . 114.14(12) yes
S82 . C83 . H832 . 104.1 no
C84 . C83 . H832 . 110.3 no
S82 . C83 . H831 . 109.8 no
C84 . C83 . H831 . 111.1 no
H832 . C83 . H831 . 107.0 no
C83 . C84 . C85 . 112.87(14) yes
C83 . C84 . H842 . 109.5 no
C85 . C84 . H842 . 108.7 no
C83 . C84 . H841 . 109.0 no
C85 . C84 . H841 . 109.1 no
H842 . C84 . H841 . 107.5 no
C84 . C85 . C86 . 114.14(15) yes
C84 . C85 . H852 . 108.7 no
C86 . C85 . H852 . 107.9 no
C84 . C85 . H851 . 108.6 no
C86 . C85 . H851 . 109.4 no
H852 . C85 . H851 . 108.0 no
C85 . C86 . C87 . 113.17(16) yes
C85 . C86 . H862 . 109.5 no
C87 . C86 . H862 . 107.7 no
C85 . C86 . H861 . 110.9 no
C87 . C86 . H861 . 108.8 no
H862 . C86 . H861 . 106.6 no
C86 . C87 . C88 . 113.19(18) yes
C86 . C87 . H872 . 108.8 no
C88 . C87 . H872 . 110.3 no
C86 . C87 . H871 . 107.1 no
C88 . C87 . H871 . 109.5 no
H872 . C87 . H871 . 107.7 no
C87 . C88 . H883 . 108.6 no
C87 . C88 . H882 . 111.6 no
H883 . C88 . H882 . 108.8 no
C87 . C88 . H881 . 111.5 no
H883 . C88 . H881 . 108.4 no
H882 . C88 . H881 . 107.9 no
C81 . C89 . C90 . 122.30(15) yes
C81 . C89 . H891 . 119.2 no
C90 . C89 . H891 . 118.5 no
C2 . C90 . C89 . 121.79(15) yes
C2 . C90 . H901 . 119.7 no
C89 . C90 . H901 . 118.5 no
S1 . C91 . C92 . 105.23(12) yes
S1 . C91 . H911 . 109.8 no
C92 . C91 . H911 . 110.5 no
S1 . C91 . H912 . 111.7 no
C92 . C91 . H912 . 110.0 no
H911 . C91 . H912 . 109.6 no
C91 . C92 . C93 . 114.06(14) yes
C91 . C92 . H922 . 107.6 no
C93 . C92 . H922 . 108.8 no
C91 . C92 . H921 . 107.9 no
C93 . C92 . H921 . 107.9 no
H922 . C92 . H921 . 110.7 no
C92 . C93 . C94 . 112.03(14) yes
C92 . C93 . H931 . 109.8 no
C94 . C93 . H931 . 107.6 no
C92 . C93 . H932 . 110.1 no
C94 . C93 . H932 . 109.6 no
H931 . C93 . H932 . 107.6 no
C93 . C94 . C95 . 113.70(15) yes
C93 . C94 . H941 . 108.0 no
C95 . C94 . H941 . 108.9 no
C93 . C94 . H942 . 108.9 no
C95 . C94 . H942 . 107.4 no
H941 . C94 . H942 . 109.9 no
C94 . C95 . C96 . 112.70(16) yes
C94 . C95 . H951 . 108.0 no
C96 . C95 . H951 . 108.4 no
C94 . C95 . H952 . 109.2 no
C96 . C95 . H952 . 108.6 no
H951 . C95 . H952 . 109.8 no
C95 . C96 . H961 . 110.7 no
C95 . C96 . H963 . 109.9 no
H961 . C96 . H963 . 109.9 no
C95 . C96 . H962 . 110.7 no
H961 . C96 . H962 . 107.8 no
H963 . C96 . H962 . 107.8 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
N12 . H121 . N16 . 121.03(10) 0.8596(14) 2.2524(14) 2.794(3) yes
N8 . H81 . N20 . 120.79(10) 0.8466(13) 2.2696(14) 2.799(3) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 27/09/11 at 09:55:48
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 482,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 602,X'S) H   ( 603,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) H   ( 682,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) H   ( 702,X'S) H   ( 703,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) H   ( 752,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 762,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) H   ( 782,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) H   ( 803,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) H   ( 832,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) H   ( 842,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) H   ( 852,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) H   ( 862,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) H   ( 872,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) H   ( 882,X'S) H   ( 883,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) H   ( 912,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) H   ( 922,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) H   ( 932,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) H   ( 942,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 952,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) H   ( 962,X'S) H   ( 963,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 27/09/11 at 09:55:48
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
