# 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 1032387'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   9.2441(3)
_cell_length_b                   9.4374(3)
_cell_length_c                   11.5116(4)
_cell_angle_alpha                81.533(3)
_cell_angle_beta                 81.481(3)
_cell_angle_gamma                87.419(3)
_cell_volume                     982.10(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 0.0181 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            1

_chemical_formula_sum            'C44 H56 O6 S2'
_chemical_formula_moiety         'C44 H56 O6 S2'
_chemical_compound_source        ?
_chemical_formula_weight         745.06


_cell_measurement_reflns_used    11928
_cell_measurement_theta_min      5
_cell_measurement_theta_max      76
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_max          0.260

_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    1.604

# Sheldrick geometric approximatio 0.74 0.79 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.79
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_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       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            20648
_reflns_number_total             3952
_diffrn_reflns_av_R_equivalents  0.037
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 3952 
# Theoretical number of reflections is about 8207 


_diffrn_reflns_theta_min         4.739
_diffrn_reflns_theta_max         76.041
_diffrn_measured_fraction_theta_max 0.964

_diffrn_reflns_theta_full        67.676
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -11
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              14

_oxford_diffrn_Wilson_B_factor   1.88
_oxford_diffrn_Wilson_scale      0.02

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

_refine_diff_density_min         -0.30
_refine_diff_density_max         0.29


# 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>0.0\s(I)
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     36
_refine_ls_number_parameters     271
_oxford_refine_ls_R_factor_ref   0.0453
_refine_ls_wR_factor_ref         0.0890
_refine_ls_goodness_of_fit_ref   0.9214
_refine_ls_shift/su_max          0.0007679
_refine_ls_shift/su_mean         0.0000414


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3937
_refine_ls_R_factor_all          0.0453
_refine_ls_wR_factor_all         0.0890

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3471
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_gt          0.0840

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.112E+04 0.183E+04 0.106E+04 410. 82.0 
;

# 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 0.48220(18) 0.12110(17) 0.85613(13) 0.0240 1.0000 Uani . . . . . .
S2 S 0.28967(4) 0.14759(4) 0.85745(3) 0.0276 1.0000 Uani . . . . . .
C3 C 0.27646(17) 0.23527(17) 0.71128(14) 0.0242 1.0000 Uani . . . . . .
C4 C 0.27208(17) 0.38426(17) 0.68768(14) 0.0252 1.0000 Uani . . . . . .
C5 C 0.24960(18) 0.45680(17) 0.57706(14) 0.0252 1.0000 Uani . . . . . .
C6 C 0.23284(18) 0.37371(17) 0.48938(14) 0.0265 1.0000 Uani . . . . . .
C7 C 0.23886(18) 0.22458(17) 0.50931(14) 0.0258 1.0000 Uani . . . . . .
C8 C 0.2239(2) 0.13552(18) 0.41368(15) 0.0320 1.0000 Uani . . . . . .
O9 O 0.26738(15) 0.21825(12) 0.29986(10) 0.0329 1.0000 Uani . . . . . .
C10 C 0.2187(2) 0.16023(19) 0.20400(16) 0.0360 1.0000 Uani . . . . . .
C11 C 0.29659(19) 0.02224(17) 0.17635(14) 0.0266 1.0000 Uani . . . . . .
C12 C 0.22111(19) -0.08138(18) 0.13777(14) 0.0272 1.0000 Uani . . . . . .
C13 C 0.28987(18) -0.20443(17) 0.09808(14) 0.0250 1.0000 Uani . . . . . .
C14 C 0.43910(18) -0.22123(17) 0.10264(13) 0.0248 1.0000 Uani . . . . . .
C15 C 0.25940(18) 0.15529(17) 0.62145(15) 0.0257 1.0000 Uani . . . . . .
C16 C 0.44693(19) 0.00234(17) 0.17905(14) 0.0256 1.0000 Uani . . . . . .
O17 O 0.26133(16) 0.00919(12) 0.63793(11) 0.0380 1.0000 Uani . . . . . .
O18 O 0.52697(14) 0.10271(13) 0.21552(11) 0.0334 1.0000 Uani . . . . . .
C19 C 0.2416(3) 0.6212(6) 0.5560(5) 0.0273 0.8416 Uani D U . 1 1 .
C20 C 0.1251(3) 0.6772(2) 0.6486(2) 0.0353 0.8416 Uani D U . 1 1 .
C21 C 0.2044(4) 0.6824(2) 0.4336(2) 0.0472 0.8416 Uani D U . 1 1 .
C22 C 0.3923(3) 0.6763(3) 0.5683(3) 0.0438 0.8416 Uani D U . 1 1 .
C23 C 0.20100(19) -0.31341(18) 0.05329(15) 0.0292 1.0000 Uani . . . . . .
C24 C 0.1070(2) -0.2352(2) -0.03666(19) 0.0435 1.0000 Uani . . . . . .
C25 C 0.1002(3) -0.3924(3) 0.15700(19) 0.0505 1.0000 Uani . . . . . .
C26 C 0.2988(2) -0.4233(2) -0.0078(2) 0.0470 1.0000 Uani . . . . . .
C119 C 0.275(3) 0.619(4) 0.554(3) 0.0271 0.1584 Uani D U . 1 2 .
C120 C 0.1256(15) 0.6792(14) 0.5880(13) 0.0362 0.1584 Uani D U . 1 2 .
C121 C 0.3289(19) 0.6706(13) 0.4228(11) 0.0471 0.1584 Uani D U . 1 2 .
C122 C 0.3711(17) 0.6756(17) 0.6268(15) 0.0439 0.1584 Uani D U . 1 2 .
H41 H 0.2839 0.4392 0.7493 0.0309 1.0000 Uiso R . . . . .
H61 H 0.2193 0.4194 0.4123 0.0333 1.0000 Uiso R . . . . .
H81 H 0.2897 0.0513 0.4182 0.0383 1.0000 Uiso R . . . . .
H82 H 0.1214 0.1071 0.4185 0.0395 1.0000 Uiso R . . . . .
H101 H 0.2387 0.2334 0.1329 0.0450 1.0000 Uiso R . . . . .
H102 H 0.1099 0.1442 0.2239 0.0432 1.0000 Uiso R . . . . .
H141 H 0.4913 -0.3021 0.0761 0.0299 1.0000 Uiso R . . . . .
H121 H 0.1184 -0.0682 0.1382 0.0334 1.0000 Uiso R . . . . .
H241 H 0.0517 -0.3040 -0.0678 0.0655 1.0000 Uiso R . . . . .
H243 H 0.1720 -0.1842 -0.1032 0.0658 1.0000 Uiso R . . . . .
H242 H 0.0387 -0.1661 -0.0007 0.0667 1.0000 Uiso R . . . . .
H261 H 0.2367 -0.4879 -0.0360 0.0706 1.0000 Uiso R . . . . .
H262 H 0.3560 -0.4781 0.0512 0.0707 1.0000 Uiso R . . . . .
H263 H 0.3642 -0.3734 -0.0757 0.0710 1.0000 Uiso R . . . . .
H253 H 0.0354 -0.4568 0.1305 0.0759 1.0000 Uiso R . . . . .
H252 H 0.1580 -0.4503 0.2122 0.0754 1.0000 Uiso R . . . . .
H251 H 0.0374 -0.3249 0.2008 0.0754 1.0000 Uiso R . . . . .
H181 H 0.4655 0.1581 0.2460 0.0516 1.0000 Uiso R . . . . .
H171 H 0.2997 -0.0233 0.6976 0.0584 1.0000 Uiso R . . . . .
H203 H 0.1208 0.7790 0.6351 0.0422 0.8416 Uiso R . . 1 1 .
H201 H 0.1495 0.6456 0.7257 0.0422 0.8416 Uiso R . . 1 1 .
H202 H 0.0327 0.6411 0.6426 0.0422 0.8416 Uiso R . . 1 1 .
H211 H 0.2008 0.7841 0.4253 0.0562 0.8416 Uiso R . . 1 1 .
H213 H 0.2774 0.6520 0.3747 0.0562 0.8416 Uiso R . . 1 1 .
H212 H 0.1120 0.6488 0.4244 0.0562 0.8416 Uiso R . . 1 1 .
H222 H 0.3904 0.7781 0.5557 0.0527 0.8416 Uiso R . . 1 1 .
H221 H 0.4148 0.6428 0.6457 0.0527 0.8416 Uiso R . . 1 1 .
H223 H 0.4648 0.6416 0.5111 0.0527 0.8416 Uiso R . . 1 1 .
H1203 H 0.1319 0.7806 0.5752 0.0430 0.1584 Uiso R . . 1 2 .
H1201 H 0.0945 0.6476 0.6697 0.0430 0.1584 Uiso R . . 1 2 .
H1202 H 0.0571 0.6511 0.5423 0.0430 0.1584 Uiso R . . 1 2 .
H1211 H 0.3419 0.7711 0.4137 0.0560 0.1584 Uiso R . . 1 2 .
H1213 H 0.4196 0.6244 0.3988 0.0560 0.1584 Uiso R . . 1 2 .
H1212 H 0.2589 0.6506 0.3751 0.0560 0.1584 Uiso R . . 1 2 .
H1222 H 0.3780 0.7762 0.6035 0.0527 0.1584 Uiso R . . 1 2 .
H1221 H 0.3310 0.6564 0.7082 0.0527 0.1584 Uiso R . . 1 2 .
H1223 H 0.4658 0.6320 0.6151 0.0527 0.1584 Uiso R . . 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          6.68(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C14 2_656 1.394(2) yes
C1 . C16 2_656 1.393(2) yes
C1 . S2 . 1.7842(17) yes
S2 . C3 . 1.7812(16) yes
C3 . C4 . 1.392(2) yes
C3 . C15 . 1.397(2) yes
C4 . C5 . 1.394(2) yes
C4 . H41 . 0.959 no
C5 . C6 . 1.396(2) yes
C5 . C19 . 1.535(6) yes
C5 . C6 . 1.396(2) yes
C5 . C119 . 1.54(4) yes
C6 . C7 . 1.392(2) yes
C6 . H61 . 0.951 no
C7 . C8 . 1.505(2) yes
C7 . C15 . 1.394(2) yes
C8 . O9 . 1.435(2) yes
C8 . H81 . 0.979 no
C8 . H82 . 0.988 no
O9 . C10 . 1.4378(19) yes
C10 . C11 . 1.512(2) yes
C10 . H101 . 0.991 no
C10 . H102 . 1.011 no
C11 . C12 . 1.386(2) yes
C11 . C16 . 1.398(2) yes
C12 . C13 . 1.402(2) yes
C12 . H121 . 0.952 no
C13 . C14 . 1.389(2) yes
C13 . C23 . 1.535(2) yes
C14 . H141 . 0.949 no
C15 . O17 . 1.3635(19) yes
C16 . O18 . 1.3760(19) yes
O17 . H171 . 0.832 no
O18 . H181 . 0.829 no
C19 . C20 . 1.533(5) yes
C19 . C21 . 1.524(6) yes
C19 . C22 . 1.542(4) yes
C20 . H203 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . H211 . 0.950 no
C21 . H213 . 0.950 no
C21 . H212 . 0.950 no
C22 . H222 . 0.950 no
C22 . H221 . 0.950 no
C22 . H223 . 0.950 no
C23 . C24 . 1.535(3) yes
C23 . C25 . 1.523(3) yes
C23 . C26 . 1.526(2) yes
C24 . H241 . 0.982 no
C24 . H243 . 0.981 no
C24 . H242 . 0.980 no
C25 . H253 . 0.981 no
C25 . H252 . 0.980 no
C25 . H251 . 0.985 no
C26 . H261 . 0.975 no
C26 . H262 . 0.993 no
C26 . H263 . 0.988 no
C119 . C120 . 1.49(3) yes
C119 . C121 . 1.53(3) yes
C119 . C122 . 1.48(3) yes
C120 . H1203 . 0.950 no
C120 . H1201 . 0.950 no
C120 . H1202 . 0.950 no
C121 . H1211 . 0.950 no
C121 . H1213 . 0.950 no
C121 . H1212 . 0.950 no
C122 . H1222 . 0.950 no
C122 . H1221 . 0.950 no
C122 . H1223 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C14 2_656 C1 . C16 2_656 119.68(15) yes
C14 2_656 C1 . S2 . 119.44(12) yes
C16 2_656 C1 . S2 . 120.77(12) yes
C1 . S2 . C3 . 102.99(7) yes
S2 . C3 . C4 . 120.27(12) yes
S2 . C3 . C15 . 120.20(12) yes
C4 . C3 . C15 . 119.36(15) yes
C3 . C4 . C5 . 121.98(14) yes
C3 . C4 . H41 . 119.4 no
C5 . C4 . H41 . 118.6 no
C4 . C5 . C6 . 117.19(15) yes
C4 . C5 . C19 . 120.2(2) yes
C6 . C5 . C19 . 122.6(2) yes
C4 . C5 . C6 . 117.19(15) yes
C4 . C5 . C119 . 117.3(11) yes
C6 . C5 . C119 . 124.4(12) yes
C5 . C6 . C7 . 122.38(15) yes
C5 . C6 . H61 . 119.6 no
C7 . C6 . H61 . 118.0 no
C6 . C7 . C8 . 122.16(15) yes
C6 . C7 . C15 . 119.00(14) yes
C8 . C7 . C15 . 118.84(14) yes
C7 . C8 . O9 . 109.11(14) yes
C7 . C8 . H81 . 111.1 no
O9 . C8 . H81 . 106.2 no
C7 . C8 . H82 . 110.6 no
O9 . C8 . H82 . 108.7 no
H81 . C8 . H82 . 110.9 no
C8 . O9 . C10 . 113.18(14) yes
O9 . C10 . C11 . 114.16(14) yes
O9 . C10 . H101 . 106.4 no
C11 . C10 . H101 . 108.1 no
O9 . C10 . H102 . 108.7 no
C11 . C10 . H102 . 109.5 no
H101 . C10 . H102 . 109.9 no
C10 . C11 . C12 . 119.69(15) yes
C10 . C11 . C16 . 120.99(15) yes
C12 . C11 . C16 . 119.08(14) yes
C11 . C12 . C13 . 122.73(16) yes
C11 . C12 . H121 . 118.5 no
C13 . C12 . H121 . 118.7 no
C12 . C13 . C14 . 116.66(15) yes
C12 . C13 . C23 . 120.30(15) yes
C14 . C13 . C23 . 123.04(14) yes
C1 2_656 C14 . C13 . 122.15(15) yes
C1 2_656 C14 . H141 . 117.7 no
C13 . C14 . H141 . 120.1 no
C3 . C15 . C7 . 120.08(15) yes
C3 . C15 . O17 . 122.82(15) yes
C7 . C15 . O17 . 117.10(14) yes
C11 . C16 . C1 2_656 119.64(14) yes
C11 . C16 . O18 . 121.28(14) yes
C1 2_656 C16 . O18 . 119.07(15) yes
C15 . O17 . H171 . 110.7 no
C16 . O18 . H181 . 105.2 no
C5 . C19 . C20 . 110.3(3) yes
C5 . C19 . C21 . 113.2(3) yes
C20 . C19 . C21 . 107.7(3) yes
C5 . C19 . C22 . 107.9(3) yes
C20 . C19 . C22 . 109.2(4) yes
C21 . C19 . C22 . 108.5(4) yes
C19 . C20 . H203 . 109.9 no
C19 . C20 . H201 . 109.3 no
H203 . C20 . H201 . 109.5 no
C19 . C20 . H202 . 109.2 no
H203 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 109.5 no
C19 . C21 . H211 . 109.8 no
C19 . C21 . H213 . 109.2 no
H211 . C21 . H213 . 109.5 no
C19 . C21 . H212 . 109.5 no
H211 . C21 . H212 . 109.5 no
H213 . C21 . H212 . 109.5 no
C19 . C22 . H222 . 109.6 no
C19 . C22 . H221 . 109.4 no
H222 . C22 . H221 . 109.5 no
C19 . C22 . H223 . 109.4 no
H222 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.5 no
C13 . C23 . C24 . 109.73(14) yes
C13 . C23 . C25 . 109.71(14) yes
C24 . C23 . C25 . 108.60(17) yes
C13 . C23 . C26 . 112.20(15) yes
C24 . C23 . C26 . 107.87(16) yes
C25 . C23 . C26 . 108.65(17) yes
C23 . C24 . H241 . 110.6 no
C23 . C24 . H243 . 108.5 no
H241 . C24 . H243 . 108.2 no
C23 . C24 . H242 . 111.2 no
H241 . C24 . H242 . 109.3 no
H243 . C24 . H242 . 109.1 no
C23 . C25 . H253 . 111.8 no
C23 . C25 . H252 . 110.2 no
H253 . C25 . H252 . 107.8 no
C23 . C25 . H251 . 111.3 no
H253 . C25 . H251 . 107.3 no
H252 . C25 . H251 . 108.3 no
C23 . C26 . H261 . 108.5 no
C23 . C26 . H262 . 108.4 no
H261 . C26 . H262 . 109.9 no
C23 . C26 . H263 . 109.4 no
H261 . C26 . H263 . 109.7 no
H262 . C26 . H263 . 110.9 no
C5 . C119 . C120 . 102.2(18) yes
C5 . C119 . C121 . 112(2) yes
C120 . C119 . C121 . 110(2) yes
C5 . C119 . C122 . 117(2) yes
C120 . C119 . C122 . 107(2) yes
C121 . C119 . C122 . 109(2) yes
C119 . C120 . H1203 . 107.3 no
C119 . C120 . H1201 . 109.1 no
H1203 . C120 . H1201 . 109.5 no
C119 . C120 . H1202 . 111.9 no
H1203 . C120 . H1202 . 109.5 no
H1201 . C120 . H1202 . 109.5 no
C119 . C121 . H1211 . 107.9 no
C119 . C121 . H1213 . 110.3 no
H1211 . C121 . H1213 . 109.5 no
C119 . C121 . H1212 . 110.2 no
H1211 . C121 . H1212 . 109.5 no
H1213 . C121 . H1212 . 109.5 no
C119 . C122 . H1222 . 108.4 no
C119 . C122 . H1221 . 109.8 no
H1222 . C122 . H1221 . 109.5 no
C119 . C122 . H1223 . 110.2 no
H1222 . C122 . H1223 . 109.5 no
H1221 . C122 . H1223 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O18 . H181 . O9 . 153 0.829 1.932 2.697(2) yes
O17 . H171 . O18 2_656 154 0.832 2.068 2.839(2) yes
C20 . H203 . O17 1_565 145 0.950 2.588 3.408(7) yes
C122 . H1222 . O17 1_565 144 0.950 2.464 3.279(7) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 31/10/14 at 17:16:11
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE O   (  17,X'S) H   ( 171,X'S) 
RIDE O   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 203,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 213,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) H   ( 223,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 243,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 253,X'S) H   ( 252,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   ( 120,X'S) H   (1203,X'S) H   (1201,X'S) H   (1202,X'S) 
RIDE C   ( 121,X'S) H   (1211,X'S) H   (1213,X'S) H   (1212,X'S) 
RIDE C   ( 122,X'S) H   (1222,X'S) H   (1221,X'S) H   (1223,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 31/10/14 at 17:16:11
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.540000 , 0.050000 = C(19) TO C(20) 
DISTANCE 1.540000 , 0.050000 = C(19) TO C(21) 
DISTANCE 1.540000 , 0.050000 = C(19) TO C(22) 
DISTANCE 2.340000 , 0.050000 = C(20) TO C(21) 
DISTANCE 2.340000 , 0.050000 = C(21) TO C(22) 
DISTANCE 2.340000 , 0.050000 = C(22) TO C(20) 
DISTANCE 1.540000 , 0.050000 = C(119) TO C(120) 
DISTANCE 1.540000 , 0.050000 = C(119) TO C(121) 
DISTANCE 1.540000 , 0.050000 = C(119) TO C(122) 
DISTANCE 2.340000 , 0.050000 = C(120) TO C(121) 
DISTANCE 2.340000 , 0.050000 = C(121) TO C(122) 
DISTANCE 2.340000 , 0.050000 = C(122) TO C(120) 
U(IJ)'S  0.0, 0.001000 = C(19) TO C(119) 
U(IJ)'S  0.0, 0.001000 = C(20) TO C(120) 
U(IJ)'S  0.0, 0.001000 = C(21) TO C(121) 
U(IJ)'S  0.0, 0.001000 = C(22) TO C(122) 
END                                                                             
;
####################################################################### 
# 
# 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 1032388'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2015-03-13 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                   13.3707(2)
_cell_length_b                   18.8446(3)
_cell_length_c                   16.9728(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.5447(16)
_cell_angle_gamma                90
_cell_volume                     4077.62(11)

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

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


_cell_formula_units_Z            4

_chemical_formula_sum            'C43 H54 O5 S2'
_chemical_formula_moiety         'C43 H54 O5 S2'
_chemical_compound_source        ?
_chemical_formula_weight         715.03


_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.270

_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    1.507

# Sheldrick geometric approximatio 0.76 0.83 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.83
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_ambient_pressure         101
_diffrn_reflns_number            20067
_reflns_number_total             8210
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8210 
# Theoretical number of reflections is about 17002 


_diffrn_reflns_theta_min         4.187
_diffrn_reflns_theta_max         75.879
_diffrn_measured_fraction_theta_max 0.967

_diffrn_reflns_theta_full        69.050
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   2.49
_oxford_diffrn_Wilson_scale      0.20

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

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.51


# 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         8206
_refine_ls_number_restraints     108
_refine_ls_number_parameters     535
_oxford_refine_ls_R_factor_ref   0.0580
_refine_ls_wR_factor_ref         0.0979
_refine_ls_goodness_of_fit_ref   0.9644
_refine_ls_shift/su_max          0.0097579
_refine_ls_shift/su_mean         0.0003736


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8206
_refine_ls_R_factor_all          0.0580
_refine_ls_wR_factor_all         0.0979

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6849
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_gt          0.0882

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 559. 848. 410. 97.9 
;

# 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 0.76410(18) 0.41348(14) 0.87989(13) 0.0355 1.0000 Uani . . . . . .
S2 S 0.72778(5) 0.44200(4) 0.96777(3) 0.0401 1.0000 Uani . . . . . .
C3 C 0.62913(18) 0.50855(13) 0.93279(13) 0.0340 1.0000 Uani . . . . . .
C4 C 0.6563(2) 0.57983(14) 0.94811(14) 0.0398 1.0000 Uani . . . . . .
C5 C 0.5821(2) 0.63299(14) 0.93176(14) 0.0411 1.0000 Uani . . . . . .
C6 C 0.4767(2) 0.61195(13) 0.89990(14) 0.0380 1.0000 Uani . . . . . .
C7 C 0.44649(18) 0.54205(13) 0.88365(12) 0.0319 1.0000 Uani . . . . . .
C8 C 0.33025(18) 0.52333(13) 0.85206(12) 0.0330 1.0000 Uani . . . . . .
C9 C 0.28379(17) 0.52280(12) 0.75788(13) 0.0291 1.0000 Uani . . . . . .
C10 C 0.23704(18) 0.58295(12) 0.71614(14) 0.0347 1.0000 Uani . . . . . .
C11 C 0.19057(19) 0.58539(12) 0.63002(14) 0.0354 1.0000 Uani . . . . . .
C12 C 0.19016(18) 0.52276(12) 0.58697(13) 0.0319 1.0000 Uani . . . . . .
C13 C 0.23573(16) 0.46090(11) 0.62665(12) 0.0273 1.0000 Uani . . . . . .
S14 S 0.22062(4) 0.38021(3) 0.56999(3) 0.0303 1.0000 Uani . . . . . .
C15 C 0.33359(17) 0.37776(11) 0.53552(13) 0.0283 1.0000 Uani . . . . . .
C16 C 0.32682(18) 0.40240(11) 0.45711(13) 0.0307 1.0000 Uani . . . . . .
C17 C 0.41007(19) 0.39684(12) 0.42406(14) 0.0329 1.0000 Uani . . . . . .
C18 C 0.50071(18) 0.36582(12) 0.47384(13) 0.0332 1.0000 Uani . . . . . .
C19 C 0.51165(17) 0.34064(11) 0.55332(13) 0.0307 1.0000 Uani . . . . . .
C20 C 0.61754(19) 0.31227(14) 0.60200(14) 0.0385 1.0000 Uani . . . . . .
O21 O 0.61097(12) 0.27231(8) 0.67016(10) 0.0346 1.0000 Uani . . . . . .
C22 C 0.71244(19) 0.26002(13) 0.72996(15) 0.0383 1.0000 Uani . . . . . .
C23 C 0.75916(18) 0.32604(13) 0.77573(14) 0.0344 1.0000 Uani . . . . . .
C24 C 0.84733(18) 0.35744(14) 0.76379(15) 0.0403 1.0000 Uani . . . . . .
C25 C 0.89476(19) 0.41720(15) 0.80679(15) 0.0423 1.0000 Uani . . . . . .
C26 C 0.85204(18) 0.44368(15) 0.86581(14) 0.0398 1.0000 Uani . . . . . .
C27 C 0.52429(18) 0.48966(12) 0.89992(12) 0.0311 1.0000 Uani . . . . . .
C28 C 0.28446(16) 0.46142(11) 0.71215(12) 0.0264 1.0000 Uani . . . . . .
C29 C 0.42678(17) 0.34724(11) 0.58483(13) 0.0292 1.0000 Uani . . . . . .
C30 C 0.71575(18) 0.35550(13) 0.83368(13) 0.0331 1.0000 Uani . . . . . .
O31 O 0.50078(13) 0.41930(9) 0.88722(10) 0.0366 1.0000 Uani . . . . . .
O32 O 0.33107(12) 0.40195(8) 0.75404(9) 0.0325 1.0000 Uani . . . . . .
O33 O 0.43084(12) 0.32535(9) 0.66273(9) 0.0360 1.0000 Uani . . . . . .
O34 O 0.62829(13) 0.32332(9) 0.84222(10) 0.0410 1.0000 Uani . . . . . .
C35 C 0.6094(2) 0.71142(15) 0.95004(17) 0.0559 1.0000 Uani D . . . . .
C36 C 0.7279(3) 0.7255(3) 0.9703(4) 0.0942 0.840(7) Uani D U P 2 1 .
C37 C 0.5719(5) 0.7359(2) 1.0229(3) 0.0928 0.840(7) Uani D U P 2 1 .
C38 C 0.5544(5) 0.7573(2) 0.8747(3) 0.0957 0.840(7) Uani D U P 2 1 .
C39 C 0.1413(2) 0.65445(14) 0.58860(16) 0.0470 1.0000 Uani . . . . . .
C40 C 0.0510(3) 0.67584(18) 0.6216(2) 0.0674 1.0000 Uani . . . . . .
C41 C 0.0969(3) 0.64638(17) 0.49449(18) 0.0703 1.0000 Uani . . . . . .
C42 C 0.2255(3) 0.71241(15) 0.6074(2) 0.0650 1.0000 Uani . . . . . .
C43 C 0.3997(2) 0.42408(13) 0.33682(14) 0.0428 1.0000 Uani D . . . . .
C44 C 0.3056(3) 0.3879(2) 0.27382(19) 0.0586 0.814(4) Uani D U P 1 1 .
C45 C 0.4961(3) 0.4086(3) 0.3101(2) 0.0744 0.814(4) Uani D U P 1 1 .
C46 C 0.3777(4) 0.50397(16) 0.3343(2) 0.0692 0.814(4) Uani D U P 1 1 .
C47 C 0.9932(2) 0.44889(16) 0.79153(17) 0.0591 1.0000 Uani D U . . . .
C48 C 1.0155(8) 0.5244(3) 0.8257(7) 0.0609 0.610(18) Uani D U P 3 1 .
C49 C 0.9871(9) 0.4503(8) 0.7003(3) 0.0927 0.610(18) Uani D U P 3 1 .
C50 C 1.0859(5) 0.4015(4) 0.8399(7) 0.0820 0.610(18) Uani D U P 3 1 .
C136 C 0.656(2) 0.7135(12) 1.0448(4) 0.0921 0.160(7) Uani D U P 2 2 .
C137 C 0.5174(14) 0.7641(11) 0.9230(17) 0.1110 0.160(7) Uani D U P 2 2 .
C138 C 0.6959(16) 0.7317(13) 0.9114(16) 0.1067 0.160(7) Uani D U P 2 2 .
C144 C 0.4865(10) 0.4807(7) 0.3466(9) 0.0654 0.186(4) Uani D U P 1 2 .
C145 C 0.2932(8) 0.4563(10) 0.2894(10) 0.0907 0.186(4) Uani D U P 1 2 .
C146 C 0.4258(14) 0.3612(6) 0.2882(8) 0.0746 0.186(4) Uani D U P 1 2 .
C148 C 0.9572(10) 0.4773(7) 0.7016(4) 0.0678 0.390(18) Uani D U P 3 2 .
C149 C 1.0753(10) 0.3913(6) 0.7956(13) 0.0852 0.390(18) Uani D U P 3 2 .
C150 C 1.0386(14) 0.5126(6) 0.8467(9) 0.0701 0.390(18) Uani D U P 3 2 .
H81 H 0.2889 0.5565 0.8712 0.0440 1.0000 Uiso R . . . . .
H82 H 0.3228 0.4768 0.8736 0.0438 1.0000 Uiso R . . . . .
H241 H 0.8778 0.3376 0.7251 0.0539 1.0000 Uiso R . . . . .
H261 H 0.8827 0.4845 0.8980 0.0537 1.0000 Uiso R . . . . .
H221 H 0.7007 0.2248 0.7707 0.0564 1.0000 Uiso R . . . . .
H222 H 0.7593 0.2404 0.7002 0.0552 1.0000 Uiso R . . . . .
H202 H 0.6668 0.3527 0.6247 0.0523 1.0000 Uiso R . . . . .
H201 H 0.6453 0.2827 0.5653 0.0524 1.0000 Uiso R . . . . .
H161 H 0.2611 0.4235 0.4234 0.0419 1.0000 Uiso R . . . . .
H181 H 0.5595 0.3602 0.4532 0.0436 1.0000 Uiso R . . . . .
H41 H 0.7279 0.5917 0.9691 0.0470 1.0000 Uiso R . . . . .
H61 H 0.4231 0.6476 0.8906 0.0483 1.0000 Uiso R . . . . .
H101 H 0.2383 0.6257 0.7475 0.0423 1.0000 Uiso R . . . . .
H121 H 0.1572 0.5211 0.5288 0.0407 1.0000 Uiso R . . . . .
H403 H 0.0191 0.7192 0.5933 0.1032 1.0000 Uiso R . . . . .
H401 H 0.0793 0.6844 0.6816 0.1030 1.0000 Uiso R . . . . .
H402 H -0.0004 0.6379 0.6113 0.1030 1.0000 Uiso R . . . . .
H423 H 0.1924 0.7563 0.5818 0.0998 1.0000 Uiso R . . . . .
H422 H 0.2529 0.7191 0.6670 0.0999 1.0000 Uiso R . . . . .
H421 H 0.2822 0.6992 0.5844 0.1001 1.0000 Uiso R . . . . .
H412 H 0.0663 0.6915 0.4715 0.1098 1.0000 Uiso R . . . . .
H413 H 0.1555 0.6334 0.4737 0.1096 1.0000 Uiso R . . . . .
H411 H 0.0429 0.6102 0.4825 0.1103 1.0000 Uiso R . . . . .
H341 H 0.6061 0.3513 0.8724 0.0658 1.0000 Uiso R . . . . .
H331 H 0.4880 0.3041 0.6858 0.0564 1.0000 Uiso R . . . . .
H311 H 0.4401 0.4118 0.8540 0.0605 1.0000 Uiso R . . . . .
H321 H 0.3441 0.3736 0.7212 0.0571 1.0000 Uiso R . . . . .
H441 H 0.2998 0.4049 0.2199 0.0713 0.814(4) Uiso R . P 1 1 .
H443 H 0.2433 0.3989 0.2872 0.0713 0.814(4) Uiso R . P 1 1 .
H442 H 0.3154 0.3379 0.2755 0.0713 0.814(4) Uiso R . P 1 1 .
H451 H 0.4859 0.4262 0.2557 0.0850 0.814(4) Uiso R . P 1 1 .
H452 H 0.5557 0.4308 0.3470 0.0850 0.814(4) Uiso R . P 1 1 .
H453 H 0.5069 0.3588 0.3108 0.0850 0.814(4) Uiso R . P 1 1 .
H463 H 0.3710 0.5210 0.2803 0.0860 0.814(4) Uiso R . P 1 1 .
H461 H 0.4334 0.5282 0.3731 0.0860 0.814(4) Uiso R . P 1 1 .
H462 H 0.3141 0.5121 0.3470 0.0860 0.814(4) Uiso R . P 1 1 .
H1443 H 0.4842 0.4995 0.2942 0.0739 0.186(4) Uiso R . P 1 2 .
H1441 H 0.4778 0.5180 0.3816 0.0739 0.186(4) Uiso R . P 1 2 .
H1442 H 0.5522 0.4581 0.3707 0.0739 0.186(4) Uiso R . P 1 2 .
H1461 H 0.4197 0.3764 0.2336 0.0905 0.186(4) Uiso R . P 1 2 .
H1462 H 0.4946 0.3437 0.3136 0.0905 0.186(4) Uiso R . P 1 2 .
H1463 H 0.3763 0.3246 0.2864 0.0905 0.186(4) Uiso R . P 1 2 .
H1451 H 0.2917 0.4716 0.2358 0.0996 0.186(4) Uiso R . P 1 2 .
H1453 H 0.2833 0.4958 0.3209 0.0996 0.186(4) Uiso R . P 1 2 .
H1452 H 0.2387 0.4227 0.2850 0.0996 0.186(4) Uiso R . P 1 2 .
H362 H 0.7405 0.7748 0.9803 0.1048 0.840(7) Uiso R . P 2 1 .
H363 H 0.7578 0.6999 1.0200 0.1048 0.840(7) Uiso R . P 2 1 .
H361 H 0.7587 0.7103 0.9295 0.1048 0.840(7) Uiso R . P 2 1 .
H373 H 0.5880 0.7846 1.0346 0.0883 0.840(7) Uiso R . P 2 1 .
H372 H 0.5987 0.7088 1.0720 0.0883 0.840(7) Uiso R . P 2 1 .
H371 H 0.4980 0.7300 1.0026 0.0883 0.840(7) Uiso R . P 2 1 .
H383 H 0.5707 0.8062 0.8848 0.1005 0.840(7) Uiso R . P 2 1 .
H381 H 0.4805 0.7514 0.8551 0.1005 0.840(7) Uiso R . P 2 1 .
H382 H 0.5847 0.7403 0.8344 0.1005 0.840(7) Uiso R . P 2 1 .
H1361 H 0.6724 0.7619 1.0578 0.1128 0.160(7) Uiso R . P 2 2 .
H1363 H 0.7042 0.6843 1.0840 0.1128 0.160(7) Uiso R . P 2 2 .
H1362 H 0.5868 0.7040 1.0464 0.1128 0.160(7) Uiso R . P 2 2 .
H1371 H 0.5361 0.8123 0.9356 0.1095 0.160(7) Uiso R . P 2 2 .
H1373 H 0.4474 0.7566 0.9237 0.1095 0.160(7) Uiso R . P 2 2 .
H1372 H 0.5225 0.7531 0.8697 0.1095 0.160(7) Uiso R . P 2 2 .
H1382 H 0.7141 0.7803 0.9223 0.1049 0.160(7) Uiso R . P 2 2 .
H1383 H 0.7429 0.7030 0.9520 0.1049 0.160(7) Uiso R . P 2 2 .
H1381 H 0.7005 0.7195 0.8583 0.1049 0.160(7) Uiso R . P 2 2 .
H483 H 1.0765 0.5426 0.8152 0.0714 0.610(18) Uiso R . P 3 1 .
H481 H 1.0249 0.5253 0.8834 0.0714 0.610(18) Uiso R . P 3 1 .
H482 H 0.9566 0.5528 0.7980 0.0714 0.610(18) Uiso R . P 3 1 .
H503 H 1.1503 0.4179 0.8336 0.0817 0.610(18) Uiso R . P 3 1 .
H501 H 1.0888 0.4042 0.8964 0.0817 0.610(18) Uiso R . P 3 1 .
H502 H 1.0747 0.3536 0.8218 0.0817 0.610(18) Uiso R . P 3 1 .
H491 H 1.0496 0.4708 0.6947 0.0959 0.610(18) Uiso R . P 3 1 .
H493 H 0.9281 0.4758 0.6672 0.0959 0.610(18) Uiso R . P 3 1 .
H492 H 0.9824 0.4022 0.6828 0.0959 0.610(18) Uiso R . P 3 1 .
H1482 H 1.0159 0.4975 0.6893 0.0814 0.390(18) Uiso R . P 3 2 .
H1483 H 0.9029 0.5117 0.6926 0.0814 0.390(18) Uiso R . P 3 2 .
H1481 H 0.9326 0.4375 0.6668 0.0814 0.390(18) Uiso R . P 3 2 .
H1491 H 1.1357 0.4114 0.7859 0.1049 0.390(18) Uiso R . P 3 2 .
H1493 H 1.0927 0.3751 0.8511 0.1049 0.390(18) Uiso R . P 3 2 .
H1492 H 1.0509 0.3526 0.7590 0.1049 0.390(18) Uiso R . P 3 2 .
H1502 H 1.0991 0.5301 0.8348 0.0804 0.390(18) Uiso R . P 3 2 .
H1501 H 1.0560 0.5014 0.9039 0.0804 0.390(18) Uiso R . P 3 2 .
H1503 H 0.9852 0.5477 0.8334 0.0804 0.390(18) Uiso R . P 3 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.147(8)
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 . 1.785(2) yes
C1 . C26 . 1.390(3) yes
C1 . C30 . 1.386(3) yes
S2 . C3 . 1.787(2) yes
C3 . C4 . 1.395(3) yes
C3 . C27 . 1.390(3) yes
C4 . C5 . 1.378(4) yes
C4 . H41 . 0.942 no
C5 . C6 . 1.407(3) yes
C5 . C35 . 1.531(4) yes
C6 . C7 . 1.381(3) yes
C6 . H61 . 0.960 no
C7 . C8 . 1.525(3) yes
C7 . C27 . 1.400(3) yes
C8 . C9 . 1.531(3) yes
C8 . H81 . 0.954 no
C8 . H82 . 0.965 no
C9 . C10 . 1.382(3) yes
C9 . C28 . 1.395(3) yes
C10 . C11 . 1.406(3) yes
C10 . H101 . 0.962 no
C11 . C12 . 1.387(3) yes
C11 . C39 . 1.530(3) yes
C12 . C13 . 1.392(3) yes
C12 . H121 . 0.953 no
C13 . S14 . 1.778(2) yes
C13 . C28 . 1.400(3) yes
S14 . C15 . 1.777(2) yes
C15 . C16 . 1.386(3) yes
C15 . C29 . 1.398(3) yes
C16 . C17 . 1.393(3) yes
C16 . H161 . 0.977 no
C17 . C18 . 1.381(3) yes
C17 . C43 . 1.533(3) yes
C18 . C19 . 1.396(3) yes
C18 . H181 . 0.957 no
C19 . C20 . 1.506(3) yes
C19 . C29 . 1.398(3) yes
C20 . O21 . 1.405(3) yes
C20 . H202 . 1.005 no
C20 . H201 . 0.988 no
O21 . C22 . 1.447(3) yes
C22 . C23 . 1.500(3) yes
C22 . H221 . 1.004 no
C22 . H222 . 0.987 no
C23 . C24 . 1.387(3) yes
C23 . C30 . 1.399(3) yes
C24 . C25 . 1.387(4) yes
C24 . H241 . 0.947 no
C25 . C26 . 1.387(3) yes
C25 . C47 . 1.536(3) yes
C26 . H261 . 0.961 no
C27 . O31 . 1.365(3) yes
C28 . O32 . 1.372(2) yes
C29 . O33 . 1.370(2) yes
C30 . O34 . 1.363(3) yes
O31 . H311 . 0.848 no
O32 . H321 . 0.828 no
O33 . H331 . 0.847 no
O34 . H341 . 0.849 no
C35 . C36 . 1.540(4) yes
C35 . C37 . 1.538(4) yes
C35 . C38 . 1.535(4) yes
C35 . C136 . 1.541(5) yes
C35 . C137 . 1.539(5) yes
C35 . C138 . 1.541(5) yes
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C36 . H361 . 0.950 no
C37 . H373 . 0.950 no
C37 . H372 . 0.950 no
C37 . H371 . 0.950 no
C38 . H383 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C40 . 1.530(4) yes
C39 . C41 . 1.535(4) yes
C39 . C42 . 1.531(4) yes
C40 . H403 . 0.979 no
C40 . H401 . 0.987 no
C40 . H402 . 0.971 no
C41 . H412 . 0.973 no
C41 . H413 . 0.981 no
C41 . H411 . 0.969 no
C42 . H423 . 0.976 no
C42 . H422 . 0.974 no
C42 . H421 . 0.984 no
C43 . C44 . 1.543(3) yes
C43 . C45 . 1.519(3) yes
C43 . C46 . 1.532(3) yes
C43 . C144 . 1.548(5) yes
C43 . C145 . 1.533(5) yes
C43 . C146 . 1.543(5) yes
C44 . H441 . 0.950 no
C44 . H443 . 0.950 no
C44 . H442 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H463 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C47 . C48 . 1.532(4) yes
C47 . C49 . 1.527(4) yes
C47 . C50 . 1.548(4) yes
C47 . C148 . 1.551(5) yes
C47 . C149 . 1.530(5) yes
C47 . C150 . 1.531(5) yes
C48 . H483 . 0.950 no
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C49 . H491 . 0.950 no
C49 . H493 . 0.950 no
C49 . H492 . 0.950 no
C50 . H503 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C136 . H1361 . 0.950 no
C136 . H1363 . 0.950 no
C136 . H1362 . 0.950 no
C137 . H1371 . 0.950 no
C137 . H1373 . 0.950 no
C137 . H1372 . 0.950 no
C138 . H1382 . 0.950 no
C138 . H1383 . 0.950 no
C138 . H1381 . 0.950 no
C144 . H1443 . 0.950 no
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C145 . H1451 . 0.950 no
C145 . H1453 . 0.950 no
C145 . H1452 . 0.950 no
C146 . H1461 . 0.950 no
C146 . H1462 . 0.950 no
C146 . H1463 . 0.950 no
C148 . H1482 . 0.950 no
C148 . H1483 . 0.950 no
C148 . H1481 . 0.950 no
C149 . H1491 . 0.950 no
C149 . H1493 . 0.950 no
C149 . H1492 . 0.950 no
C150 . H1502 . 0.950 no
C150 . H1501 . 0.950 no
C150 . H1503 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C26 . 118.52(18) yes
S2 . C1 . C30 . 120.81(18) yes
C26 . C1 . C30 . 120.0(2) yes
C1 . S2 . C3 . 107.05(10) yes
S2 . C3 . C4 . 119.27(18) yes
S2 . C3 . C27 . 120.52(19) yes
C4 . C3 . C27 . 119.7(2) yes
C3 . C4 . C5 . 122.1(2) yes
C3 . C4 . H41 . 118.6 no
C5 . C4 . H41 . 119.4 no
C4 . C5 . C6 . 116.7(2) yes
C4 . C5 . C35 . 123.2(2) yes
C6 . C5 . C35 . 120.0(2) yes
C5 . C6 . C7 . 123.0(2) yes
C5 . C6 . H61 . 118.6 no
C7 . C6 . H61 . 118.4 no
C6 . C7 . C8 . 119.8(2) yes
C6 . C7 . C27 . 118.6(2) yes
C8 . C7 . C27 . 121.6(2) yes
C7 . C8 . C9 . 114.74(17) yes
C7 . C8 . H81 . 111.2 no
C9 . C8 . H81 . 105.4 no
C7 . C8 . H82 . 106.7 no
C9 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.3 no
C8 . C9 . C10 . 120.6(2) yes
C8 . C9 . C28 . 121.2(2) yes
C10 . C9 . C28 . 118.22(19) yes
C9 . C10 . C11 . 123.3(2) yes
C9 . C10 . H101 . 118.2 no
C11 . C10 . H101 . 118.4 no
C10 . C11 . C12 . 116.7(2) yes
C10 . C11 . C39 . 120.0(2) yes
C12 . C11 . C39 . 123.3(2) yes
C11 . C12 . C13 . 121.8(2) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 118.1 no
C12 . C13 . S14 . 119.53(16) yes
C12 . C13 . C28 . 119.7(2) yes
S14 . C13 . C28 . 120.54(16) yes
C13 . S14 . C15 . 103.36(10) yes
S14 . C15 . C16 . 119.42(17) yes
S14 . C15 . C29 . 120.40(16) yes
C16 . C15 . C29 . 120.1(2) yes
C15 . C16 . C17 . 122.2(2) yes
C15 . C16 . H161 . 119.0 no
C17 . C16 . H161 . 118.8 no
C16 . C17 . C18 . 116.5(2) yes
C16 . C17 . C43 . 120.8(2) yes
C18 . C17 . C43 . 122.7(2) yes
C17 . C18 . C19 . 123.5(2) yes
C17 . C18 . H181 . 119.3 no
C19 . C18 . H181 . 117.2 no
C18 . C19 . C20 . 117.3(2) yes
C18 . C19 . C29 . 118.6(2) yes
C20 . C19 . C29 . 124.0(2) yes
C19 . C20 . O21 . 111.10(19) yes
C19 . C20 . H202 . 109.9 no
O21 . C20 . H202 . 106.7 no
C19 . C20 . H201 . 108.9 no
O21 . C20 . H201 . 110.2 no
H202 . C20 . H201 . 110.1 no
C20 . O21 . C22 . 112.65(18) yes
O21 . C22 . C23 . 112.74(18) yes
O21 . C22 . H221 . 106.3 no
C23 . C22 . H221 . 108.6 no
O21 . C22 . H222 . 107.9 no
C23 . C22 . H222 . 110.2 no
H221 . C22 . H222 . 111.1 no
C22 . C23 . C24 . 121.2(2) yes
C22 . C23 . C30 . 119.8(2) yes
C24 . C23 . C30 . 119.0(2) yes
C23 . C24 . C25 . 122.9(2) yes
C23 . C24 . H241 . 119.7 no
C25 . C24 . H241 . 117.4 no
C24 . C25 . C26 . 116.7(2) yes
C24 . C25 . C47 . 120.4(2) yes
C26 . C25 . C47 . 122.8(2) yes
C1 . C26 . C25 . 122.0(2) yes
C1 . C26 . H261 . 117.9 no
C25 . C26 . H261 . 120.0 no
C7 . C27 . C3 . 119.9(2) yes
C7 . C27 . O31 . 122.1(2) yes
C3 . C27 . O31 . 117.9(2) yes
C13 . C28 . C9 . 120.24(19) yes
C13 . C28 . O32 . 121.88(19) yes
C9 . C28 . O32 . 117.86(18) yes
C15 . C29 . C19 . 119.2(2) yes
C15 . C29 . O33 . 118.05(19) yes
C19 . C29 . O33 . 122.8(2) yes
C23 . C30 . C1 . 119.3(2) yes
C23 . C30 . O34 . 116.7(2) yes
C1 . C30 . O34 . 124.0(2) yes
C27 . O31 . H311 . 113.3 no
C28 . O32 . H321 . 109.4 no
C29 . O33 . H331 . 110.9 no
C30 . O34 . H341 . 104.8 no
C5 . C35 . C36 . 112.2(3) yes
C5 . C35 . C37 . 109.7(3) yes
C36 . C35 . C37 . 109.4(3) yes
C5 . C35 . C38 . 110.5(2) yes
C36 . C35 . C38 . 106.9(3) yes
C37 . C35 . C38 . 108.1(3) yes
C5 . C35 . C136 . 103.4(9) yes
C5 . C35 . C137 . 116.2(10) yes
C136 . C35 . C137 . 109.3(8) yes
C5 . C35 . C138 . 108.5(10) yes
C136 . C35 . C138 . 108.6(8) yes
C137 . C35 . C138 . 110.4(9) yes
C35 . C36 . H362 . 108.9 no
C35 . C36 . H363 . 103.8 no
H362 . C36 . H363 . 109.5 no
C35 . C36 . H361 . 115.4 no
H362 . C36 . H361 . 109.5 no
H363 . C36 . H361 . 109.5 no
C35 . C37 . H373 . 110.5 no
C35 . C37 . H372 . 114.5 no
H373 . C37 . H372 . 109.5 no
C35 . C37 . H371 . 103.2 no
H373 . C37 . H371 . 109.5 no
H372 . C37 . H371 . 109.5 no
C35 . C38 . H383 . 111.7 no
C35 . C38 . H381 . 114.3 no
H383 . C38 . H381 . 109.5 no
C35 . C38 . H382 . 102.1 no
H383 . C38 . H382 . 109.5 no
H381 . C38 . H382 . 109.5 no
C11 . C39 . C40 . 109.5(2) yes
C11 . C39 . C41 . 111.8(2) yes
C40 . C39 . C41 . 107.9(3) yes
C11 . C39 . C42 . 108.9(2) yes
C40 . C39 . C42 . 110.3(3) yes
C41 . C39 . C42 . 108.5(3) yes
C39 . C40 . H403 . 108.4 no
C39 . C40 . H401 . 108.7 no
H403 . C40 . H401 . 110.2 no
C39 . C40 . H402 . 109.6 no
H403 . C40 . H402 . 110.3 no
H401 . C40 . H402 . 109.6 no
C39 . C41 . H412 . 108.4 no
C39 . C41 . H413 . 107.4 no
H412 . C41 . H413 . 111.0 no
C39 . C41 . H411 . 108.5 no
H412 . C41 . H411 . 109.5 no
H413 . C41 . H411 . 111.9 no
C39 . C42 . H423 . 107.8 no
C39 . C42 . H422 . 109.4 no
H423 . C42 . H422 . 109.4 no
C39 . C42 . H421 . 110.1 no
H423 . C42 . H421 . 109.6 no
H422 . C42 . H421 . 110.6 no
C17 . C43 . C44 . 109.8(2) yes
C17 . C43 . C45 . 112.7(2) yes
C44 . C43 . C45 . 107.2(3) yes
C17 . C43 . C46 . 108.5(2) yes
C44 . C43 . C46 . 107.8(3) yes
C45 . C43 . C46 . 110.7(3) yes
C17 . C43 . C144 . 106.3(6) yes
C17 . C43 . C145 . 116.0(7) yes
C144 . C43 . C145 . 109.4(7) yes
C17 . C43 . C146 . 106.9(6) yes
C144 . C43 . C146 . 107.7(7) yes
C145 . C43 . C146 . 110.3(7) yes
C43 . C44 . H441 . 109.3 no
C43 . C44 . H443 . 109.2 no
H441 . C44 . H443 . 109.5 no
C43 . C44 . H442 . 110.0 no
H441 . C44 . H442 . 109.5 no
H443 . C44 . H442 . 109.5 no
C43 . C45 . H451 . 109.7 no
C43 . C45 . H452 . 109.7 no
H451 . C45 . H452 . 109.5 no
C43 . C45 . H453 . 109.0 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . H463 . 108.7 no
C43 . C46 . H461 . 110.4 no
H463 . C46 . H461 . 109.5 no
C43 . C46 . H462 . 109.2 no
H463 . C46 . H462 . 109.5 no
H461 . C46 . H462 . 109.5 no
C25 . C47 . C48 . 112.1(5) yes
C25 . C47 . C49 . 113.1(4) yes
C48 . C47 . C49 . 108.2(5) yes
C25 . C47 . C50 . 106.0(4) yes
C48 . C47 . C50 . 107.6(4) yes
C49 . C47 . C50 . 109.7(4) yes
C25 . C47 . C148 . 105.8(5) yes
C25 . C47 . C149 . 110.9(5) yes
C148 . C47 . C149 . 107.1(5) yes
C25 . C47 . C150 . 113.8(8) yes
C148 . C47 . C150 . 106.2(6) yes
C149 . C47 . C150 . 112.4(6) yes
C47 . C48 . H483 . 110.2 no
C47 . C48 . H481 . 110.9 no
H483 . C48 . H481 . 109.5 no
C47 . C48 . H482 . 107.3 no
H483 . C48 . H482 . 109.5 no
H481 . C48 . H482 . 109.5 no
C47 . C49 . H491 . 109.2 no
C47 . C49 . H493 . 112.9 no
H491 . C49 . H493 . 109.5 no
C47 . C49 . H492 . 106.1 no
H491 . C49 . H492 . 109.5 no
H493 . C49 . H492 . 109.5 no
C47 . C50 . H503 . 111.1 no
C47 . C50 . H501 . 106.6 no
H503 . C50 . H501 . 109.5 no
C47 . C50 . H502 . 110.7 no
H503 . C50 . H502 . 109.5 no
H501 . C50 . H502 . 109.5 no
C35 . C136 . H1361 . 105.0 no
C35 . C136 . H1363 . 133.8 no
H1361 . C136 . H1363 . 109.5 no
C35 . C136 . H1362 . 86.2 no
H1361 . C136 . H1362 . 109.5 no
H1363 . C136 . H1362 . 109.5 no
C35 . C137 . H1371 . 114.6 no
C35 . C137 . H1373 . 127.0 no
H1371 . C137 . H1373 . 109.5 no
C35 . C137 . H1372 . 82.1 no
H1371 . C137 . H1372 . 109.5 no
H1373 . C137 . H1372 . 109.5 no
C35 . C138 . H1382 . 109.7 no
C35 . C138 . H1383 . 88.0 no
H1382 . C138 . H1383 . 109.5 no
C35 . C138 . H1381 . 128.0 no
H1382 . C138 . H1381 . 109.5 no
H1383 . C138 . H1381 . 109.5 no
C43 . C144 . H1443 . 110.2 no
C43 . C144 . H1441 . 110.4 no
H1443 . C144 . H1441 . 109.5 no
C43 . C144 . H1442 . 107.7 no
H1443 . C144 . H1442 . 109.5 no
H1441 . C144 . H1442 . 109.5 no
C43 . C145 . H1451 . 111.8 no
C43 . C145 . H1453 . 106.3 no
H1451 . C145 . H1453 . 109.5 no
C43 . C145 . H1452 . 110.3 no
H1451 . C145 . H1452 . 109.5 no
H1453 . C145 . H1452 . 109.5 no
C43 . C146 . H1461 . 108.9 no
C43 . C146 . H1462 . 111.6 no
H1461 . C146 . H1462 . 109.5 no
C43 . C146 . H1463 . 107.9 no
H1461 . C146 . H1463 . 109.5 no
H1462 . C146 . H1463 . 109.5 no
C47 . C148 . H1482 . 108.8 no
C47 . C148 . H1483 . 112.9 no
H1482 . C148 . H1483 . 109.5 no
C47 . C148 . H1481 . 106.6 no
H1482 . C148 . H1481 . 109.5 no
H1483 . C148 . H1481 . 109.5 no
C47 . C149 . H1491 . 110.3 no
C47 . C149 . H1493 . 103.4 no
H1491 . C149 . H1493 . 109.5 no
C47 . C149 . H1492 . 114.5 no
H1491 . C149 . H1492 . 109.5 no
H1493 . C149 . H1492 . 109.5 no
C47 . C150 . H1502 . 110.4 no
C47 . C150 . H1501 . 112.3 no
H1502 . C150 . H1501 . 109.5 no
C47 . C150 . H1503 . 105.6 no
H1502 . C150 . H1503 . 109.5 no
H1501 . C150 . H1503 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O34 . H341 . O31 . 151 0.849 1.975 2.747(2) yes
O33 . H331 . O21 . 144 0.847 1.843 2.575(2) yes
O31 . H311 . O32 . 160 0.848 1.884 2.697(2) yes
O32 . H321 . O33 . 156 0.828 1.962 2.741(2) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 31/10/14 at 17:02:41
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) PART(2002, OCC) 
EQUIVALENCE PART(3001, OCC) PART(3002, OCC) 
WEIGHT -1 PART(1002, OCC) 
WEIGHT -1 PART(2002, OCC) 
WEIGHT -1 PART(3002, OCC) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 202,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE O   (  31,X'S) H   ( 311,X'S) 
RIDE O   (  32,X'S) H   ( 321,X'S) 
RIDE O   (  33,X'S) H   ( 331,X'S) 
RIDE O   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 363,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 373,X'S) H   ( 372,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 383,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  40,X'S) H   ( 403,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  41,X'S) H   ( 412,X'S) H   ( 413,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 423,X'S) H   ( 422,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 443,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 463,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  48,X'S) H   ( 483,X'S) H   ( 481,X'S) H   ( 482,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 493,X'S) H   ( 492,X'S) 
RIDE C   (  50,X'S) H   ( 503,X'S) H   ( 501,X'S) H   ( 502,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1363,X'S) H   (1362,X'S) 
RIDE C   ( 137,X'S) H   (1371,X'S) H   (1373,X'S) H   (1372,X'S) 
RIDE C   ( 138,X'S) H   (1382,X'S) H   (1383,X'S) H   (1381,X'S) 
RIDE C   ( 144,X'S) H   (1443,X'S) H   (1441,X'S) H   (1442,X'S) 
RIDE C   ( 145,X'S) H   (1451,X'S) H   (1453,X'S) H   (1452,X'S) 
RIDE C   ( 146,X'S) H   (1461,X'S) H   (1462,X'S) H   (1463,X'S) 
RIDE C   ( 148,X'S) H   (1482,X'S) H   (1483,X'S) H   (1481,X'S) 
RIDE C   ( 149,X'S) H   (1491,X'S) H   (1493,X'S) H   (1492,X'S) 
RIDE C   ( 150,X'S) H   (1502,X'S) H   (1501,X'S) H   (1503,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 31/10/14 at 17:02:41
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.540000 , 0.005000 = C(35) TO C(36) 
DISTANCE 1.540000 , 0.005000 = C(35) TO C(37) 
DISTANCE 1.540000 , 0.005000 = C(35) TO C(38) 
ANGLE 109.000000 , 1.000000 = C(36) TO C(35) TO C(37) 
ANGLE 109.000000 , 1.000000 = C(37) TO C(35) TO C(38) 
ANGLE 109.000000 , 1.000000 = C(38) TO C(35) TO C(36) 
DISTANCE 1.540000 , 0.005000 = C(35) TO C(136) 
DISTANCE 1.540000 , 0.005000 = C(35) TO C(137) 
DISTANCE 1.540000 , 0.005000 = C(35) TO C(138) 
ANGLE 109.000000 , 1.000000 = C(136) TO C(35) TO C(137) 
ANGLE 109.000000 , 1.000000 = C(137) TO C(35) TO C(138) 
ANGLE 109.000000 , 1.000000 = C(138) TO C(35) TO C(136) 
U(IJ)'S  0.0, 0.010000 = C(36) TO C(136) 
U(IJ)'S  0.0, 0.010000 = C(37) TO C(137) 
U(IJ)'S  0.0, 0.010000 = C(38) TO C(138) 
DISTANCE 1.540000 , 0.005000 = C(43) TO C(44) 
DISTANCE 1.540000 , 0.005000 = C(43) TO C(45) 
DISTANCE 1.540000 , 0.005000 = C(43) TO C(46) 
ANGLE 109.000000 , 1.000000 = C(44) TO C(43) TO C(45) 
ANGLE 109.000000 , 1.000000 = C(45) TO C(43) TO C(46) 
ANGLE 109.000000 , 1.000000 = C(46) TO C(43) TO C(44) 
DISTANCE 1.540000 , 0.005000 = C(43) TO C(144) 
DISTANCE 1.540000 , 0.005000 = C(43) TO C(145) 
DISTANCE 1.540000 , 0.005000 = C(43) TO C(146) 
ANGLE 109.000000 , 1.000000 = C(144) TO C(43) TO C(145) 
ANGLE 109.000000 , 1.000000 = C(145) TO C(43) TO C(146) 
ANGLE 109.000000 , 1.000000 = C(146) TO C(43) TO C(144) 
U(IJ)'S  0.0, 0.010000 = C(44) TO C(144) 
U(IJ)'S  0.0, 0.010000 = C(45) TO C(145) 
U(IJ)'S  0.0, 0.010000 = C(46) TO C(146) 
DISTANCE 1.540000 , 0.005000 = C(47) TO C(48) 
DISTANCE 1.540000 , 0.005000 = C(47) TO C(49) 
DISTANCE 1.540000 , 0.005000 = C(47) TO C(50) 
ANGLE 109.000000 , 1.000000 = C(48) TO C(47) TO C(49) 
ANGLE 109.000000 , 1.000000 = C(49) TO C(47) TO C(50) 
ANGLE 109.000000 , 1.000000 = C(50) TO C(47) TO C(48) 
DISTANCE 1.540000 , 0.005000 = C(47) TO C(148) 
DISTANCE 1.540000 , 0.005000 = C(47) TO C(149) 
DISTANCE 1.540000 , 0.005000 = C(47) TO C(150) 
ANGLE 109.000000 , 1.000000 = C(148) TO C(47) TO C(149) 
ANGLE 109.000000 , 1.000000 = C(149) TO C(47) TO C(150) 
ANGLE 109.000000 , 1.000000 = C(150) TO C(47) TO C(148) 
U(IJ)'S  0.0, 0.010000 = C(48) TO C(47) 
U(IJ)'S  0.0, 0.010000 = C(49) TO C(47) 
U(IJ)'S  0.0, 0.010000 = C(50) TO C(47) 
U(IJ)'S  0.0, 0.010000 = C(148) TO C(47) 
U(IJ)'S  0.0, 0.010000 = C(149) TO C(47) 
U(IJ)'S  0.0, 0.010000 = C(150) TO C(47) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
16 14 10 x .
12 11 3 x .
3 21 6 x .
2 21 6 x .
2 10 16 x .
15 14 10 x .
