# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_11
_database_code_depnum_ccdc_archive 'CCDC 1423279'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-11-10 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                   19.2231(2)
_cell_length_b                   11.34721(13)
_cell_length_c                   64.2553(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.2457(11)
_cell_angle_gamma                90
_cell_volume                     14005.1(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

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


_cell_formula_units_Z            8

_chemical_formula_sum            'C72 H78 O8 S8'
_chemical_formula_moiety         'C72 H78 O8 S8'
_chemical_compound_source        ?
_chemical_formula_weight         1327.93


_cell_measurement_reflns_used    18125
_cell_measurement_theta_min      5
_cell_measurement_theta_max      76
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.180
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_max          0.420

_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5616
_exptl_absorpt_coefficient_mu    2.783

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.61
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

_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      200
_diffrn_ambient_pressure         101
_diffrn_reflns_number            32102
_reflns_number_total             14009
_diffrn_reflns_av_R_equivalents  0.037


_diffrn_reflns_theta_min         4.526
_diffrn_reflns_theta_max         75.951
_diffrn_measured_fraction_theta_max 0.959

_diffrn_reflns_theta_full        66.077
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_limit_l_max       75
_reflns_limit_h_min              -24
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              79

_oxford_diffrn_Wilson_B_factor   3.88
_oxford_diffrn_Wilson_scale      1.64

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.53
_refine_diff_density_max         0.50


_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         13949
_refine_ls_number_restraints     46
_refine_ls_number_parameters     820
_oxford_refine_ls_R_factor_ref   0.0616
_refine_ls_wR_factor_ref         0.1326
_refine_ls_goodness_of_fit_ref   0.9927
_refine_ls_shift/su_max          0.0019101
_refine_ls_shift/su_mean         0.0000916


_oxford_reflns_number_all        13954
_refine_ls_R_factor_all          0.0618
_refine_ls_wR_factor_all         0.1330

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11884
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_gt          0.1201

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.129E+04 0.213E+04 0.121E+04 444. 83.4 
;


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 0.20961(12) 1.0464(2) 0.64499(4) 0.0455 1.0000 Uani . . . . . .
S2 S 0.26354(3) 1.00342(7) 0.624702(10) 0.0527 1.0000 Uani . . . . . .
C3 C 0.34094(11) 0.9423(2) 0.63589(4) 0.0399 1.0000 Uani . . . . . .
C4 C 0.40113(11) 0.9728(2) 0.62587(4) 0.0396 1.0000 Uani . . . . . .
C5 C 0.46497(11) 0.9201(2) 0.63132(3) 0.0377 1.0000 Uani . . . . . .
C6 C 0.46606(12) 0.8363(2) 0.64714(4) 0.0406 1.0000 Uani . . . . . .
C7 C 0.40560(12) 0.8032(2) 0.65689(4) 0.0402 1.0000 Uani . . . . . .
S8 S 0.41476(4) 0.67633(6) 0.673007(11) 0.0542 1.0000 Uani . . . . . .
C9 C 0.35656(14) 0.6883(2) 0.69362(4) 0.0502 1.0000 Uani . . . . . .
C10 C 0.31120(17) 0.5950(3) 0.69644(5) 0.0654 1.0000 Uani . . . . . .
C11 C 0.26824(19) 0.5950(3) 0.71338(6) 0.0785 1.0000 Uani . . . . . .
C12 C 0.27003(19) 0.6877(3) 0.72680(6) 0.0768 1.0000 Uani . . . . . .
C13 C 0.31604(17) 0.7818(3) 0.72445(4) 0.0605 1.0000 Uani . . . . . .
S14 S 0.32088(6) 0.88663(9) 0.744734(12) 0.0835 1.0000 Uani . . . . . .
C15 C 0.32427(17) 1.0271(3) 0.73292(4) 0.0633 1.0000 Uani . . . . . .
C16 C 0.3766(2) 1.1019(4) 0.73967(6) 0.0814 1.0000 Uani . . . . . .
C17 C 0.3785(2) 1.2166(5) 0.73311(6) 0.0891 1.0000 Uani . . . . . .
C18 C 0.3277(2) 1.2577(3) 0.71920(6) 0.0757 1.0000 Uani . . . . . .
C19 C 0.27429(17) 1.1843(3) 0.71219(5) 0.0595 1.0000 Uani . . . . . .
S20 S 0.20731(5) 1.25164(8) 0.696731(14) 0.0763 1.0000 Uani . . . . . .
C21 C 0.18435(15) 1.1550(2) 0.67588(4) 0.0543 1.0000 Uani . . . . . .
C22 C 0.11379(15) 1.1380(3) 0.67177(5) 0.0628 1.0000 Uani . . . . . .
C23 C 0.09130(14) 1.0756(3) 0.65442(6) 0.0635 1.0000 Uani . . . . . .
C24 C 0.13871(13) 1.0287(3) 0.64097(5) 0.0550 1.0000 Uani . . . . . .
C25 C 0.34244(11) 0.8576(2) 0.65161(4) 0.0394 1.0000 Uani . . . . . .
C26 C 0.36101(14) 0.7802(3) 0.70785(4) 0.0524 1.0000 Uani . . . . . .
C27 C 0.27159(16) 1.0682(3) 0.71907(4) 0.0565 1.0000 Uani . . . . . .
C28 C 0.23302(12) 1.1088(2) 0.66254(4) 0.0459 1.0000 Uani . . . . . .
O29 O 0.28343(8) 0.83239(15) 0.66204(2) 0.0426 1.0000 Uani . . . . . .
C30 C 0.24018(15) 0.7417(3) 0.65293(4) 0.0590 1.0000 Uani . . . . . .
C31 C 0.17622(15) 0.7312(4) 0.66559(5) 0.0692 1.0000 Uani . . . . . .
C32 C 0.1330(3) 0.6269(7) 0.65800(8) 0.1661 1.0000 Uani . . . . . .
O33 O 0.40814(10) 0.8695(2) 0.70544(3) 0.0629 1.0000 Uani D U . . . .
C34 C 0.4760(2) 0.8570(7) 0.71588(13) 0.0884 0.6751 Uani D U . 1 1 .
C35 C 0.5322(3) 0.9239(6) 0.70485(12) 0.0912 0.6751 Uani D U . 1 1 .
C36 C 0.5181(4) 1.0552(5) 0.70685(11) 0.1005 0.6751 Uani D U . 1 1 .
C234 C 0.4719(5) 0.8207(10) 0.7145(3) 0.0786 0.3249 Uani D U . 1 2 .
C235 C 0.5219(6) 0.9239(13) 0.71694(18) 0.0930 0.3249 Uani D U . 1 2 .
C236 C 0.5384(9) 0.9699(13) 0.6952(2) 0.1044 0.3249 Uani D U . 1 2 .
O37 O 0.22029(12) 0.99358(19) 0.71229(3) 0.0660 1.0000 Uani . . . . . .
C38 C 0.1576(2) 1.0008(4) 0.72324(7) 0.0900 1.0000 Uani . . . . . .
C39 C 0.1065(3) 0.9145(5) 0.71292(9) 0.1155 1.0000 Uani . . . . . .
C40 C 0.0363(3) 0.9285(8) 0.71921(13) 0.1766 1.0000 Uani . . . . . .
O41 O 0.30275(9) 1.12036(17) 0.66725(3) 0.0507 1.0000 Uani . . . . . .
C42 C 0.33625(15) 1.2194(3) 0.65845(6) 0.0685 1.0000 Uani . . . . . .
C43 C 0.41080(17) 1.2197(4) 0.66606(6) 0.0784 1.0000 Uani . . . . . .
C44 C 0.4513(2) 1.3218(5) 0.65701(10) 0.1238 1.0000 Uani . . . . . .
C101 C 0.64225(12) 1.2430(2) 0.56768(4) 0.0414 1.0000 Uani . . . . . .
S102 S 0.59818(3) 1.23836(5) 0.591365(10) 0.0462 1.0000 Uani . . . . . .
C103 C 0.59553(12) 1.0905(2) 0.60010(3) 0.0376 1.0000 Uani . . . . . .
C104 C 0.53485(12) 1.0602(2) 0.61017(4) 0.0393 1.0000 Uani . . . . . .
C105 C 0.52934(11) 0.9526(2) 0.62052(3) 0.0374 1.0000 Uani . . . . . .
C106 C 0.58632(12) 0.8770(2) 0.62052(4) 0.0413 1.0000 Uani . . . . . .
C107 C 0.64731(12) 0.9082(2) 0.61086(4) 0.0408 1.0000 Uani . . . . . .
S108 S 0.71856(3) 0.81313(7) 0.616543(11) 0.0563 1.0000 Uani . . . . . .
C109 C 0.77160(12) 0.8071(2) 0.59465(4) 0.0491 1.0000 Uani . . . . . .
C110 C 0.84269(14) 0.8202(3) 0.59840(5) 0.0595 1.0000 Uani . . . . . .
C111 C 0.88803(14) 0.8028(3) 0.58227(6) 0.0660 1.0000 Uani . . . . . .
C112 C 0.86187(15) 0.7738(3) 0.56268(6) 0.0631 1.0000 Uani . . . . . .
C113 C 0.79069(14) 0.7583(2) 0.55885(5) 0.0516 1.0000 Uani . . . . . .
S114 S 0.76456(5) 0.70045(6) 0.534241(13) 0.0653 1.0000 Uani . . . . . .
C115 C 0.69180(15) 0.7834(2) 0.52534(4) 0.0533 1.0000 Uani . . . . . .
C116 C 0.63415(19) 0.7205(3) 0.51724(5) 0.0703 1.0000 Uani . . . . . .
C117 C 0.57998(19) 0.7771(4) 0.50704(6) 0.0756 1.0000 Uani . . . . . .
C118 C 0.58120(17) 0.8967(3) 0.50529(5) 0.0687 1.0000 Uani . . . . . .
C119 C 0.63673(14) 0.9627(3) 0.51380(4) 0.0525 1.0000 Uani . . . . . .
S120 S 0.63583(5) 1.11547(7) 0.508499(11) 0.0633 1.0000 Uani . . . . . .
C121 C 0.65839(13) 1.1908(2) 0.53189(4) 0.0470 1.0000 Uani . . . . . .
C122 C 0.70289(15) 1.2869(2) 0.53017(5) 0.0576 1.0000 Uani . . . . . .
C123 C 0.71731(15) 1.3605(2) 0.54684(5) 0.0601 1.0000 Uani . . . . . .
C124 C 0.68731(14) 1.3382(2) 0.56567(5) 0.0516 1.0000 Uani . . . . . .
C125 C 0.65215(11) 1.0148(2) 0.60034(3) 0.0383 1.0000 Uani . . . . . .
C126 C 0.74485(12) 0.7755(2) 0.57499(4) 0.0457 1.0000 Uani . . . . . .
C127 C 0.69270(13) 0.9057(2) 0.52376(4) 0.0452 1.0000 Uani . . . . . .
C128 C 0.62799(12) 1.1678(2) 0.55086(4) 0.0407 1.0000 Uani . . . . . .
O129 O 0.71051(8) 1.04203(15) 0.58964(2) 0.0409 1.0000 Uani . . . . . .
C130 C 0.76277(13) 1.1082(3) 0.60119(4) 0.0528 1.0000 Uani . . . . . .
C131 C 0.82169(14) 1.1299(3) 0.58684(5) 0.0584 1.0000 Uani . . . . . .
C132 C 0.8805(2) 1.1949(5) 0.59799(9) 0.1312 1.0000 Uani . . . . . .
O133 O 0.67462(8) 0.76666(15) 0.57143(3) 0.0476 1.0000 Uani . . . . . .
C134 C 0.64685(14) 0.6506(2) 0.57408(6) 0.0597 1.0000 Uani . . . . . .
C135 C 0.56894(15) 0.6585(3) 0.57154(6) 0.0660 1.0000 Uani . . . . . .
C136 C 0.53505(19) 0.5384(3) 0.57309(9) 0.0994 1.0000 Uani . . . . . .
O137 O 0.74667(9) 0.97027(15) 0.53246(3) 0.0472 1.0000 Uani . . . . . .
C138 C 0.80471(15) 0.9851(3) 0.51932(5) 0.0582 1.0000 Uani . . . . . .
C139 C 0.85690(18) 1.0636(3) 0.52997(6) 0.0737 1.0000 Uani . . . . . .
C140 C 0.9217(2) 1.0781(4) 0.51755(7) 0.0919 1.0000 Uani . . . . . .
O141 O 0.58900(9) 1.06840(14) 0.55316(3) 0.0454 1.0000 Uani . . . . . .
C142 C 0.51493(13) 1.0800(3) 0.55145(5) 0.0536 1.0000 Uani . . . . . .
C143 C 0.48482(17) 0.9588(3) 0.55447(6) 0.0688 1.0000 Uani . . . . . .
C144 C 0.4065(2) 0.9584(4) 0.55350(8) 0.0928 1.0000 Uani . . . . . .
H41 H 0.3977 1.0315 0.6148 0.0501 1.0000 Uiso R . . . . .
H61 H 0.5092 0.8039 0.6517 0.0537 1.0000 Uiso R . . . . .
H101 H 0.3106 0.5331 0.6868 0.0788 1.0000 Uiso R . . . . .
H111 H 0.2375 0.5295 0.7157 0.0948 1.0000 Uiso R . . . . .
H121 H 0.2400 0.6902 0.7381 0.0950 1.0000 Uiso R . . . . .
H161 H 0.4111 1.0731 0.7492 0.0995 1.0000 Uiso R . . . . .
H171 H 0.4136 1.2675 0.7380 0.1097 1.0000 Uiso R . . . . .
H181 H 0.3290 1.3368 0.7147 0.1005 1.0000 Uiso R . . . . .
H221 H 0.0807 1.1703 0.6812 0.0840 1.0000 Uiso R . . . . .
H231 H 0.0439 1.0616 0.6517 0.0823 1.0000 Uiso R . . . . .
H241 H 0.1242 0.9859 0.6288 0.0693 1.0000 Uiso R . . . . .
H301 H 0.2670 0.6654 0.6531 0.0762 1.0000 Uiso R . . . . .
H302 H 0.2283 0.7619 0.6384 0.0759 1.0000 Uiso R . . . . .
H311 H 0.1914 0.7155 0.6800 0.0878 1.0000 Uiso R . . . . .
H312 H 0.1482 0.8027 0.6645 0.0896 1.0000 Uiso R . . . . .
H321 H 0.0892 0.6307 0.6645 0.2288 1.0000 Uiso R . . . . .
H322 H 0.1574 0.5563 0.6613 0.2291 1.0000 Uiso R . . . . .
H323 H 0.1259 0.6365 0.6433 0.2290 1.0000 Uiso R . . . . .
H381 H 0.1662 0.9806 0.7380 0.1184 1.0000 Uiso R . . . . .
H382 H 0.1366 1.0813 0.7221 0.1183 1.0000 Uiso R . . . . .
H391 H 0.1202 0.8337 0.7171 0.1398 1.0000 Uiso R . . . . .
H392 H 0.1084 0.9218 0.6977 0.1403 1.0000 Uiso R . . . . .
H401 H 0.0081 0.8606 0.7149 0.2643 1.0000 Uiso R . . . . .
H402 H 0.0390 0.9373 0.7343 0.2640 1.0000 Uiso R . . . . .
H403 H 0.0184 1.0001 0.7126 0.2645 1.0000 Uiso R . . . . .
H421 H 0.3134 1.2935 0.6627 0.0909 1.0000 Uiso R . . . . .
H422 H 0.3339 1.2124 0.6433 0.0910 1.0000 Uiso R . . . . .
H431 H 0.4133 1.2287 0.6812 0.1018 1.0000 Uiso R . . . . .
H432 H 0.4322 1.1450 0.6619 0.1013 1.0000 Uiso R . . . . .
H443 H 0.4954 1.3278 0.6651 0.1871 1.0000 Uiso R . . . . .
H442 H 0.4226 1.3919 0.6583 0.1873 1.0000 Uiso R . . . . .
H441 H 0.4578 1.3040 0.6425 0.1874 1.0000 Uiso R . . . . .
H1041 H 0.4971 1.1145 0.6105 0.0548 1.0000 Uiso R . . . . .
H1061 H 0.5850 0.8031 0.6275 0.0507 1.0000 Uiso R . . . . .
H1101 H 0.8600 0.8420 0.6117 0.0762 1.0000 Uiso R . . . . .
H1111 H 0.9371 0.8099 0.5847 0.0840 1.0000 Uiso R . . . . .
H1121 H 0.8924 0.7656 0.5517 0.0856 1.0000 Uiso R . . . . .
H1161 H 0.6336 0.6377 0.5190 0.0912 1.0000 Uiso R . . . . .
H1171 H 0.5407 0.7342 0.5017 0.0948 1.0000 Uiso R . . . . .
H1181 H 0.5438 0.9356 0.4984 0.0875 1.0000 Uiso R . . . . .
H1221 H 0.7229 1.3003 0.5171 0.0719 1.0000 Uiso R . . . . .
H1231 H 0.7488 1.4256 0.5457 0.0722 1.0000 Uiso R . . . . .
H1241 H 0.6980 1.3857 0.5776 0.0657 1.0000 Uiso R . . . . .
H1301 H 0.7789 1.0636 0.6139 0.0701 1.0000 Uiso R . . . . .
H1302 H 0.7441 1.1869 0.6050 0.0711 1.0000 Uiso R . . . . .
H1311 H 0.8397 1.0528 0.5823 0.0757 1.0000 Uiso R . . . . .
H1312 H 0.8051 1.1769 0.5743 0.0777 1.0000 Uiso R . . . . .
H1321 H 0.9187 1.2044 0.5885 0.1920 1.0000 Uiso R . . . . .
H1322 H 0.8950 1.1486 0.6101 0.1922 1.0000 Uiso R . . . . .
H1323 H 0.8631 1.2724 0.6021 0.1918 1.0000 Uiso R . . . . .
H1341 H 0.6608 0.6228 0.5883 0.0758 1.0000 Uiso R . . . . .
H1342 H 0.6662 0.5958 0.5639 0.0754 1.0000 Uiso R . . . . .
H1351 H 0.5525 0.7071 0.5828 0.0869 1.0000 Uiso R . . . . .
H1352 H 0.5561 0.6920 0.5579 0.0867 1.0000 Uiso R . . . . .
H1361 H 0.4849 0.5482 0.5711 0.1504 1.0000 Uiso R . . . . .
H1362 H 0.5465 0.5059 0.5868 0.1505 1.0000 Uiso R . . . . .
H1363 H 0.5523 0.4885 0.5622 0.1501 1.0000 Uiso R . . . . .
H1381 H 0.8270 0.9061 0.5173 0.0793 1.0000 Uiso R . . . . .
H1382 H 0.7878 1.0192 0.5059 0.0781 1.0000 Uiso R . . . . .
H1391 H 0.8701 1.0300 0.5434 0.0969 1.0000 Uiso R . . . . .
H1392 H 0.8363 1.1423 0.5319 0.0973 1.0000 Uiso R . . . . .
H1403 H 0.9523 1.1326 0.5253 0.1382 1.0000 Uiso R . . . . .
H1402 H 0.9415 0.9990 0.5170 0.1387 1.0000 Uiso R . . . . .
H1401 H 0.9086 1.1077 0.5037 0.1380 1.0000 Uiso R . . . . .
H1421 H 0.4985 1.1346 0.5620 0.0726 1.0000 Uiso R . . . . .
H1422 H 0.5004 1.1123 0.5375 0.0723 1.0000 Uiso R . . . . .
H1431 H 0.4985 0.9325 0.5690 0.0884 1.0000 Uiso R . . . . .
H1432 H 0.5021 0.9042 0.5441 0.0876 1.0000 Uiso R . . . . .
H1441 H 0.3909 0.8770 0.5545 0.1413 1.0000 Uiso R . . . . .
H1442 H 0.3923 1.0048 0.5654 0.1415 1.0000 Uiso R . . . . .
H1443 H 0.3924 0.9950 0.5401 0.1416 1.0000 Uiso R . . . . .
H341 H 0.4735 0.8872 0.7296 0.1056 0.6751 Uiso R . . 1 1 .
H342 H 0.4880 0.7758 0.7165 0.1056 0.6751 Uiso R . . 1 1 .
H351 H 0.5769 0.9046 0.7107 0.1132 0.6751 Uiso R . . 1 1 .
H352 H 0.5297 0.9030 0.6905 0.1132 0.6751 Uiso R . . 1 1 .
H361 H 0.5526 1.0976 0.6997 0.1139 0.6751 Uiso R . . 1 1 .
H362 H 0.5205 1.0759 0.7212 0.1139 0.6751 Uiso R . . 1 1 .
H363 H 0.4733 1.0743 0.7010 0.1139 0.6751 Uiso R . . 1 1 .
H2341 H 0.4640 0.7825 0.7273 0.0950 0.3249 Uiso R . . 1 2 .
H2342 H 0.4898 0.7655 0.7049 0.0950 0.3249 Uiso R . . 1 2 .
H2351 H 0.5005 0.9846 0.7246 0.1084 0.3249 Uiso R . . 1 2 .
H2352 H 0.5624 0.8968 0.7244 0.1084 0.3249 Uiso R . . 1 2 .
H2361 H 0.5701 1.0335 0.6972 0.1025 0.3249 Uiso R . . 1 2 .
H2362 H 0.4978 0.9968 0.6877 0.1025 0.3249 Uiso R . . 1 2 .
H2363 H 0.5597 0.9091 0.6875 0.1025 0.3249 Uiso R . . 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.8356(13)
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 . 1.766(2) yes
C1 . C24 . 1.392(3) yes
C1 . C28 . 1.391(4) yes
S2 . C3 . 1.769(2) yes
C3 . C4 . 1.390(3) yes
C3 . C25 . 1.394(3) yes
C4 . C5 . 1.397(3) yes
C4 . H41 . 0.975 no
C5 . C6 . 1.391(3) yes
C5 . C105 . 1.489(3) yes
C6 . C7 . 1.393(3) yes
C6 . H61 . 0.943 no
C7 . S8 . 1.778(2) yes
C7 . C25 . 1.392(3) yes
S8 . C9 . 1.772(2) yes
C9 . C10 . 1.388(4) yes
C9 . C26 . 1.387(4) yes
C10 . C11 . 1.392(4) yes
C10 . H101 . 0.937 no
C11 . C12 . 1.360(5) yes
C11 . H111 . 0.965 no
C12 . C13 . 1.398(5) yes
C12 . H121 . 0.942 no
C13 . S14 . 1.764(3) yes
C13 . C26 . 1.399(4) yes
S14 . C15 . 1.767(4) yes
C15 . C16 . 1.374(5) yes
C15 . C27 . 1.401(4) yes
C16 . C17 . 1.368(6) yes
C16 . H161 . 0.945 no
C17 . C18 . 1.380(6) yes
C17 . H171 . 0.935 no
C18 . C19 . 1.383(5) yes
C18 . H181 . 0.944 no
C19 . S20 . 1.769(3) yes
C19 . C27 . 1.392(4) yes
S20 . C21 . 1.774(3) yes
C21 . C22 . 1.385(4) yes
C21 . C28 . 1.396(3) yes
C22 . C23 . 1.376(5) yes
C22 . H221 . 0.969 no
C23 . C24 . 1.387(4) yes
C23 . H231 . 0.934 no
C24 . H241 . 0.952 no
C25 . O29 . 1.370(3) yes
C26 . O33 . 1.372(4) yes
C27 . O37 . 1.358(4) yes
C28 . O41 . 1.369(3) yes
O29 . C30 . 1.434(3) yes
C30 . C31 . 1.505(4) yes
C30 . H301 . 1.007 no
C30 . H302 . 0.980 no
C31 . C32 . 1.515(6) yes
C31 . H311 . 0.974 no
C31 . H312 . 0.975 no
C32 . H321 . 0.956 no
C32 . H322 . 0.948 no
C32 . H323 . 0.956 no
O33 . C34 . 1.450(4) yes
O33 . C234 . 1.445(5) yes
C34 . C35 . 1.519(5) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.521(5) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C234 . C235 . 1.519(5) yes
C234 . H2341 . 0.950 no
C234 . H2342 . 0.950 no
C235 . C236 . 1.536(5) yes
C235 . H2351 . 0.950 no
C235 . H2352 . 0.950 no
C236 . H2361 . 0.950 no
C236 . H2362 . 0.950 no
C236 . H2363 . 0.950 no
O37 . C38 . 1.422(4) yes
C38 . C39 . 1.520(6) yes
C38 . H381 . 0.986 no
C38 . H382 . 1.001 no
C39 . C40 . 1.433(8) yes
C39 . H391 . 0.988 no
C39 . H392 . 0.984 no
C40 . H401 . 0.977 no
C40 . H402 . 0.976 no
C40 . H403 . 0.973 no
O41 . C42 . 1.424(4) yes
C42 . C43 . 1.496(4) yes
C42 . H421 . 0.992 no
C42 . H422 . 0.975 no
C43 . C44 . 1.524(6) yes
C43 . H431 . 0.978 no
C43 . H432 . 0.983 no
C44 . H443 . 0.979 no
C44 . H442 . 0.974 no
C44 . H441 . 0.966 no
C101 . S102 . 1.771(2) yes
C101 . C124 . 1.394(3) yes
C101 . C128 . 1.396(4) yes
S102 . C103 . 1.770(2) yes
C103 . C104 . 1.399(3) yes
C103 . C125 . 1.386(3) yes
C104 . C105 . 1.396(3) yes
C104 . H1041 . 0.954 no
C105 . C106 . 1.391(3) yes
C106 . C107 . 1.393(3) yes
C106 . H1061 . 0.953 no
C107 . S108 . 1.770(2) yes
C107 . C125 . 1.391(3) yes
S108 . C109 . 1.771(3) yes
C109 . C110 . 1.386(4) yes
C109 . C126 . 1.392(4) yes
C110 . C111 . 1.394(4) yes
C110 . H1101 . 0.939 no
C111 . C112 . 1.377(5) yes
C111 . H1111 . 0.953 no
C112 . C113 . 1.392(4) yes
C112 . H1121 . 0.942 no
C113 . S114 . 1.767(3) yes
C113 . C126 . 1.401(3) yes
S114 . C115 . 1.763(3) yes
C115 . C116 . 1.401(4) yes
C115 . C127 . 1.391(4) yes
C116 . C117 . 1.368(5) yes
C116 . H1161 . 0.946 no
C117 . C118 . 1.362(5) yes
C117 . H1171 . 0.951 no
C118 . C119 . 1.398(4) yes
C118 . H1181 . 0.939 no
C119 . S120 . 1.767(3) yes
C119 . C127 . 1.390(4) yes
S120 . C121 . 1.768(3) yes
C121 . C122 . 1.393(4) yes
C121 . C128 . 1.397(3) yes
C122 . C123 . 1.378(5) yes
C122 . H1221 . 0.951 no
C123 . C124 . 1.384(4) yes
C123 . H1231 . 0.960 no
C124 . H1241 . 0.954 no
C125 . O129 . 1.374(2) yes
C126 . O133 . 1.364(3) yes
C127 . O137 . 1.371(3) yes
C128 . O141 . 1.365(3) yes
O129 . C130 . 1.437(3) yes
C130 . C131 . 1.508(3) yes
C130 . H1301 . 0.998 no
C130 . H1302 . 0.997 no
C131 . C132 . 1.508(5) yes
C131 . H1311 . 0.988 no
C131 . H1312 . 1.007 no
C132 . H1321 . 0.977 no
C132 . H1322 . 0.969 no
C132 . H1323 . 0.981 no
O133 . C134 . 1.434(3) yes
C134 . C135 . 1.503(4) yes
C134 . H1341 . 0.995 no
C134 . H1342 . 0.985 no
C135 . C136 . 1.515(5) yes
C135 . H1351 . 0.974 no
C135 . H1352 . 0.979 no
C136 . H1361 . 0.974 no
C136 . H1362 . 0.973 no
C136 . H1363 . 0.970 no
O137 . C138 . 1.435(3) yes
C138 . C139 . 1.488(4) yes
C138 . H1381 . 1.005 no
C138 . H1382 . 0.990 no
C139 . C140 . 1.515(5) yes
C139 . H1391 . 0.968 no
C139 . H1392 . 0.987 no
C140 . H1403 . 0.976 no
C140 . H1402 . 0.976 no
C140 . H1401 . 0.972 no
O141 . C142 . 1.430(3) yes
C142 . C143 . 1.508(4) yes
C142 . H1421 . 0.980 no
C142 . H1422 . 0.997 no
C143 . C144 . 1.504(5) yes
C143 . H1431 . 1.004 no
C143 . H1432 . 0.979 no
C144 . H1441 . 0.974 no
C144 . H1442 . 0.979 no
C144 . H1443 . 0.987 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C24 . 115.0(2) yes
S2 . C1 . C28 . 123.92(18) yes
C24 . C1 . C28 . 120.5(2) yes
C1 . S2 . C3 . 108.49(11) yes
S2 . C3 . C4 . 114.60(17) yes
S2 . C3 . C25 . 123.93(17) yes
C4 . C3 . C25 . 120.9(2) yes
C3 . C4 . C5 . 121.1(2) yes
C3 . C4 . H41 . 118.4 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . C6 . 117.6(2) yes
C4 . C5 . C105 . 121.0(2) yes
C6 . C5 . C105 . 121.4(2) yes
C5 . C6 . C7 . 121.6(2) yes
C5 . C6 . H61 . 118.7 no
C7 . C6 . H61 . 119.7 no
C6 . C7 . S8 . 114.51(17) yes
C6 . C7 . C25 . 120.4(2) yes
S8 . C7 . C25 . 124.47(18) yes
C7 . S8 . C9 . 108.80(11) yes
S8 . C9 . C10 . 117.2(2) yes
S8 . C9 . C26 . 121.7(2) yes
C10 . C9 . C26 . 120.7(2) yes
C9 . C10 . C11 . 119.8(3) yes
C9 . C10 . H101 . 118.4 no
C11 . C10 . H101 . 121.7 no
C10 . C11 . C12 . 119.7(3) yes
C10 . C11 . H111 . 120.3 no
C12 . C11 . H111 . 120.0 no
C11 . C12 . C13 . 121.5(3) yes
C11 . C12 . H121 . 120.5 no
C13 . C12 . H121 . 118.0 no
C12 . C13 . S14 . 116.7(2) yes
C12 . C13 . C26 . 119.0(3) yes
S14 . C13 . C26 . 123.8(3) yes
C13 . S14 . C15 . 106.99(13) yes
S14 . C15 . C16 . 117.4(3) yes
S14 . C15 . C27 . 122.3(3) yes
C16 . C15 . C27 . 119.8(3) yes
C15 . C16 . C17 . 121.2(4) yes
C15 . C16 . H161 . 118.5 no
C17 . C16 . H161 . 120.3 no
C16 . C17 . C18 . 119.7(4) yes
C16 . C17 . H171 . 120.8 no
C18 . C17 . H171 . 119.6 no
C17 . C18 . C19 . 120.3(4) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 120.1 no
C18 . C19 . S20 . 115.9(3) yes
C18 . C19 . C27 . 120.2(3) yes
S20 . C19 . C27 . 123.5(3) yes
C19 . S20 . C21 . 108.14(13) yes
S20 . C21 . C22 . 116.3(2) yes
S20 . C21 . C28 . 122.9(2) yes
C22 . C21 . C28 . 120.4(3) yes
C21 . C22 . C23 . 120.0(3) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . C24 . 120.6(3) yes
C22 . C23 . H231 . 120.8 no
C24 . C23 . H231 . 118.6 no
C1 . C24 . C23 . 119.4(3) yes
C1 . C24 . H241 . 118.7 no
C23 . C24 . H241 . 121.9 no
C3 . C25 . C7 . 118.4(2) yes
C3 . C25 . O29 . 120.3(2) yes
C7 . C25 . O29 . 121.3(2) yes
C13 . C26 . C9 . 119.2(3) yes
C13 . C26 . O33 . 120.4(3) yes
C9 . C26 . O33 . 120.3(2) yes
C15 . C27 . C19 . 118.8(3) yes
C15 . C27 . O37 . 119.6(3) yes
C19 . C27 . O37 . 121.6(3) yes
C21 . C28 . C1 . 119.1(2) yes
C21 . C28 . O41 . 120.2(3) yes
C1 . C28 . O41 . 120.7(2) yes
C25 . O29 . C30 . 115.33(18) yes
O29 . C30 . C31 . 108.0(2) yes
O29 . C30 . H301 . 109.0 no
C31 . C30 . H301 . 110.8 no
O29 . C30 . H302 . 109.3 no
C31 . C30 . H302 . 111.6 no
H301 . C30 . H302 . 108.1 no
C30 . C31 . C32 . 109.6(3) yes
C30 . C31 . H311 . 107.8 no
C32 . C31 . H311 . 107.6 no
C30 . C31 . H312 . 110.9 no
C32 . C31 . H312 . 109.5 no
H311 . C31 . H312 . 111.3 no
C31 . C32 . H321 . 107.9 no
C31 . C32 . H322 . 109.2 no
H321 . C32 . H322 . 112.2 no
C31 . C32 . H323 . 106.6 no
H321 . C32 . H323 . 109.2 no
H322 . C32 . H323 . 111.6 no
C26 . O33 . C34 . 117.5(3) yes
C26 . O33 . C234 . 103.0(5) yes
O33 . C34 . C35 . 112.2(5) yes
O33 . C34 . H341 . 108.5 no
C35 . C34 . H341 . 108.4 no
O33 . C34 . H342 . 109.0 no
C35 . C34 . H342 . 109.1 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 108.6(5) yes
C34 . C35 . H351 . 110.5 no
C36 . C35 . H351 . 110.7 no
C34 . C35 . H352 . 108.6 no
C36 . C35 . H352 . 108.9 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . H361 . 109.0 no
C35 . C36 . H362 . 108.8 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 110.6 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
O33 . C234 . C235 . 105.7(7) yes
O33 . C234 . H2341 . 111.1 no
C235 . C234 . H2341 . 112.5 no
O33 . C234 . H2342 . 108.5 no
C235 . C234 . H2342 . 109.4 no
H2341 . C234 . H2342 . 109.5 no
C234 . C235 . C236 . 108.6(8) yes
C234 . C235 . H2351 . 109.2 no
C236 . C235 . H2351 . 109.6 no
C234 . C235 . H2352 . 107.9 no
C236 . C235 . H2352 . 112.1 no
H2351 . C235 . H2352 . 109.5 no
C235 . C236 . H2361 . 107.0 no
C235 . C236 . H2362 . 111.9 no
H2361 . C236 . H2362 . 109.5 no
C235 . C236 . H2363 . 109.4 no
H2361 . C236 . H2363 . 109.5 no
H2362 . C236 . H2363 . 109.5 no
C27 . O37 . C38 . 115.1(3) yes
O37 . C38 . C39 . 107.0(4) yes
O37 . C38 . H381 . 110.5 no
C39 . C38 . H381 . 110.6 no
O37 . C38 . H382 . 111.3 no
C39 . C38 . H382 . 107.6 no
H381 . C38 . H382 . 109.7 no
C38 . C39 . C40 . 113.9(6) yes
C38 . C39 . H391 . 108.6 no
C40 . C39 . H391 . 105.7 no
C38 . C39 . H392 . 109.3 no
C40 . C39 . H392 . 110.1 no
H391 . C39 . H392 . 109.0 no
C39 . C40 . H401 . 110.5 no
C39 . C40 . H402 . 106.1 no
H401 . C40 . H402 . 111.8 no
C39 . C40 . H403 . 106.8 no
H401 . C40 . H403 . 110.6 no
H402 . C40 . H403 . 110.8 no
C28 . O41 . C42 . 116.2(2) yes
O41 . C42 . C43 . 108.3(3) yes
O41 . C42 . H421 . 110.3 no
C43 . C42 . H421 . 109.7 no
O41 . C42 . H422 . 109.1 no
C43 . C42 . H422 . 109.4 no
H421 . C42 . H422 . 110.0 no
C42 . C43 . C44 . 111.9(3) yes
C42 . C43 . H431 . 109.5 no
C44 . C43 . H431 . 107.1 no
C42 . C43 . H432 . 108.4 no
C44 . C43 . H432 . 109.1 no
H431 . C43 . H432 . 110.8 no
C43 . C44 . H443 . 107.1 no
C43 . C44 . H442 . 106.8 no
H443 . C44 . H442 . 112.3 no
C43 . C44 . H441 . 107.2 no
H443 . C44 . H441 . 112.7 no
H442 . C44 . H441 . 110.4 no
S102 . C101 . C124 . 115.0(2) yes
S102 . C101 . C128 . 124.12(17) yes
C124 . C101 . C128 . 120.4(2) yes
C101 . S102 . C103 . 108.74(10) yes
S102 . C103 . C104 . 114.50(17) yes
S102 . C103 . C125 . 123.95(17) yes
C104 . C103 . C125 . 120.7(2) yes
C103 . C104 . C105 . 121.1(2) yes
C103 . C104 . H1041 . 120.0 no
C105 . C104 . H1041 . 118.9 no
C5 . C105 . C104 . 121.3(2) yes
C5 . C105 . C106 . 121.1(2) yes
C104 . C105 . C106 . 117.7(2) yes
C105 . C106 . C107 . 121.3(2) yes
C105 . C106 . H1061 . 120.5 no
C107 . C106 . H1061 . 118.2 no
C106 . C107 . S108 . 114.30(17) yes
C106 . C107 . C125 . 120.7(2) yes
S108 . C107 . C125 . 124.36(17) yes
C107 . S108 . C109 . 108.93(11) yes
S108 . C109 . C110 . 116.9(2) yes
S108 . C109 . C126 . 121.81(18) yes
C110 . C109 . C126 . 120.8(2) yes
C109 . C110 . C111 . 119.8(3) yes
C109 . C110 . H1101 . 119.9 no
C111 . C110 . H1101 . 120.3 no
C110 . C111 . C112 . 119.8(3) yes
C110 . C111 . H1111 . 120.6 no
C112 . C111 . H1111 . 119.6 no
C111 . C112 . C113 . 120.9(3) yes
C111 . C112 . H1121 . 119.6 no
C113 . C112 . H1121 . 119.5 no
C112 . C113 . S114 . 116.6(2) yes
C112 . C113 . C126 . 119.6(3) yes
S114 . C113 . C126 . 123.3(2) yes
C113 . S114 . C115 . 106.63(12) yes
S114 . C115 . C116 . 117.0(2) yes
S114 . C115 . C127 . 123.0(2) yes
C116 . C115 . C127 . 119.5(3) yes
C115 . C116 . C117 . 121.0(3) yes
C115 . C116 . H1161 . 118.2 no
C117 . C116 . H1161 . 120.8 no
C116 . C117 . C118 . 119.5(3) yes
C116 . C117 . H1171 . 120.7 no
C118 . C117 . H1171 . 119.8 no
C117 . C118 . C119 . 121.1(3) yes
C117 . C118 . H1181 . 119.5 no
C119 . C118 . H1181 . 119.4 no
C118 . C119 . S120 . 116.7(2) yes
C118 . C119 . C127 . 119.8(3) yes
S120 . C119 . C127 . 123.2(2) yes
C119 . S120 . C121 . 108.09(12) yes
S120 . C121 . C122 . 116.2(2) yes
S120 . C121 . C128 . 123.7(2) yes
C122 . C121 . C128 . 119.7(3) yes
C121 . C122 . C123 . 121.2(2) yes
C121 . C122 . H1221 . 117.9 no
C123 . C122 . H1221 . 120.9 no
C122 . C123 . C124 . 119.4(3) yes
C122 . C123 . H1231 . 121.0 no
C124 . C123 . H1231 . 119.6 no
C101 . C124 . C123 . 120.3(3) yes
C101 . C124 . H1241 . 118.6 no
C123 . C124 . H1241 . 121.1 no
C107 . C125 . C103 . 118.5(2) yes
C107 . C125 . O129 . 120.7(2) yes
C103 . C125 . O129 . 120.8(2) yes
C113 . C126 . C109 . 119.1(2) yes
C113 . C126 . O133 . 120.9(3) yes
C109 . C126 . O133 . 119.9(2) yes
C115 . C127 . C119 . 119.1(3) yes
C115 . C127 . O137 . 121.0(2) yes
C119 . C127 . O137 . 119.9(2) yes
C121 . C128 . C101 . 119.0(2) yes
C121 . C128 . O141 . 119.9(2) yes
C101 . C128 . O141 . 120.9(2) yes
C125 . O129 . C130 . 115.26(18) yes
O129 . C130 . C131 . 107.2(2) yes
O129 . C130 . H1301 . 110.2 no
C131 . C130 . H1301 . 111.4 no
O129 . C130 . H1302 . 110.1 no
C131 . C130 . H1302 . 106.9 no
H1301 . C130 . H1302 . 110.9 no
C130 . C131 . C132 . 110.9(3) yes
C130 . C131 . H1311 . 108.4 no
C132 . C131 . H1311 . 107.9 no
C130 . C131 . H1312 . 110.7 no
C132 . C131 . H1312 . 109.1 no
H1311 . C131 . H1312 . 109.8 no
C131 . C132 . H1321 . 109.1 no
C131 . C132 . H1322 . 107.5 no
H1321 . C132 . H1322 . 111.0 no
C131 . C132 . H1323 . 108.0 no
H1321 . C132 . H1323 . 110.1 no
H1322 . C132 . H1323 . 111.0 no
C126 . O133 . C134 . 114.72(18) yes
O133 . C134 . C135 . 107.8(2) yes
O133 . C134 . H1341 . 108.2 no
C135 . C134 . H1341 . 110.5 no
O133 . C134 . H1342 . 110.4 no
C135 . C134 . H1342 . 111.5 no
H1341 . C134 . H1342 . 108.3 no
C134 . C135 . C136 . 111.6(3) yes
C134 . C135 . H1351 . 107.8 no
C136 . C135 . H1351 . 107.9 no
C134 . C135 . H1352 . 109.6 no
C136 . C135 . H1352 . 108.3 no
H1351 . C135 . H1352 . 111.7 no
C135 . C136 . H1361 . 108.4 no
C135 . C136 . H1362 . 108.5 no
H1361 . C136 . H1362 . 110.5 no
C135 . C136 . H1363 . 108.6 no
H1361 . C136 . H1363 . 109.6 no
H1362 . C136 . H1363 . 111.1 no
C127 . O137 . C138 . 114.59(19) yes
O137 . C138 . C139 . 109.0(2) yes
O137 . C138 . H1381 . 108.6 no
C139 . C138 . H1381 . 108.1 no
O137 . C138 . H1382 . 108.9 no
C139 . C138 . H1382 . 111.1 no
H1381 . C138 . H1382 . 111.2 no
C138 . C139 . C140 . 112.1(3) yes
C138 . C139 . H1391 . 108.8 no
C140 . C139 . H1391 . 108.6 no
C138 . C139 . H1392 . 109.4 no
C140 . C139 . H1392 . 108.1 no
H1391 . C139 . H1392 . 109.7 no
C139 . C140 . H1403 . 107.0 no
C139 . C140 . H1402 . 104.5 no
H1403 . C140 . H1402 . 111.9 no
C139 . C140 . H1401 . 109.2 no
H1403 . C140 . H1401 . 111.9 no
H1402 . C140 . H1401 . 111.8 no
C128 . O141 . C142 . 117.68(18) yes
O141 . C142 . C143 . 107.0(2) yes
O141 . C142 . H1421 . 110.6 no
C143 . C142 . H1421 . 110.6 no
O141 . C142 . H1422 . 110.2 no
C143 . C142 . H1422 . 110.8 no
H1421 . C142 . H1422 . 107.6 no
C142 . C143 . C144 . 112.7(3) yes
C142 . C143 . H1431 . 107.7 no
C144 . C143 . H1431 . 105.2 no
C142 . C143 . H1432 . 110.3 no
C144 . C143 . H1432 . 109.6 no
H1431 . C143 . H1432 . 111.3 no
C143 . C144 . H1441 . 108.2 no
C143 . C144 . H1442 . 106.1 no
H1441 . C144 . H1442 . 111.0 no
C143 . C144 . H1443 . 106.1 no
H1441 . C144 . H1443 . 112.6 no
H1442 . C144 . H1443 . 112.6 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 16/06/14 at 15:51:56
#
#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   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,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) H   ( 363,X'S) 
RIDE C   ( 234,X'S) H   (2341,X'S) H   (2342,X'S) 
RIDE C   ( 235,X'S) H   (2351,X'S) H   (2352,X'S) 
RIDE C   ( 236,X'S) H   (2361,X'S) H   (2362,X'S) H   (2363,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   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 443,X'S) H   ( 442,X'S) H   ( 441,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) H   (1323,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1342,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) H   (1363,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) H   (1382,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) 
RIDE C   ( 140,X'S) H   (1403,X'S) H   (1402,X'S) H   (1401,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) H   (1422,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) H   (1443,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 16/06/14 at 15:51:56
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.441000 , 0.005000 = O(33) TO C(34) 
DISTANCE 1.525000 , 0.005000 = C(34) TO C(35) 
DISTANCE 1.539000 , 0.005000 = C(35) TO C(36) 
ANGLE 109.000000 , 1.000000 = O(33) TO C(34) TO C(35) 
ANGLE 109.000000 , 1.000000 = C(34) TO C(35) TO C(36) 
DISTANCE 1.441000 , 0.005000 = O(33) TO C(234) 
DISTANCE 1.525000 , 0.005000 = C(234) TO C(235) 
DISTANCE 1.539000 , 0.005000 = C(235) TO C(236) 
ANGLE 109.000000 , 1.000000 = O(33) TO C(234) TO C(235) 
ANGLE 109.000000 , 1.000000 = C(234) TO C(235) TO C(236) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(34) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(35) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(36) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(234) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(235) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(236) 
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_5
_database_code_depnum_ccdc_archive 'CCDC 1423280'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_exptl_special_details           
; 

;
_refine_special_details          
; 
? 
;

_cell_length_a                   19.8323(3)
_cell_length_b                   10.8754(2)
_cell_length_c                   37.2560(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.4701(17)
_cell_angle_gamma                90
_cell_volume                     7875.0(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/c '
_symmetry_space_group_name_Hall  '-I 2yc '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1
-x+1/2,y+1/2,-z+1

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


_cell_formula_units_Z            8


_chemical_formula_sum            'C42 H43 N1 O6 S4'
_chemical_formula_moiety         'C42 H43 N1 O6 S4'
_chemical_compound_source        ?
_chemical_formula_weight         786.07


_cell_measurement_reflns_used    14516
_cell_measurement_theta_min      5
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_max          0.420

_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3311.998
_exptl_absorpt_coefficient_mu    2.609

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.73
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_ambient_pressure         101
_diffrn_reflns_number            26926
_reflns_number_total             6927
_diffrn_reflns_av_R_equivalents  0.034


_diffrn_reflns_theta_min         4.242
_diffrn_reflns_theta_max         67.203
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        67.203
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_reflns_limit_h_min              -23
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              44

_oxford_diffrn_Wilson_B_factor   4.37
_oxford_diffrn_Wilson_scale      0.84

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.82
_refine_diff_density_max         0.51

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         6926
_refine_ls_number_restraints     460
_refine_ls_number_parameters     667
_oxford_refine_ls_R_factor_ref   0.0839
_refine_ls_wR_factor_ref         0.1057
_refine_ls_goodness_of_fit_ref   0.9685
_refine_ls_shift/su_max          0.0012095
_refine_ls_shift/su_mean         0.0000537


_oxford_reflns_number_all        6927
_refine_ls_R_factor_all          0.0840
_refine_ls_wR_factor_all         0.1058

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6094
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_gt          0.1037

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 859. 0.131E+04 643. 159. 
;



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 0.4242(3) 0.8653(5) 0.69718(19) 0.0658 0.5300 Uani D . . 1 1 .
S2 S 0.36482(7) 0.75714(12) 0.70606(3) 0.0780 1.0000 Uani D . . . . .
C3 C 0.32242(19) 0.6793(4) 0.66598(10) 0.0524 1.0000 Uani . . . . . .
C4 C 0.29514(18) 0.5621(4) 0.67033(10) 0.0493 1.0000 Uani . . . . . .
C5 C 0.25868(17) 0.5016(4) 0.63966(10) 0.0498 1.0000 Uani . . . . . .
C6 C 0.24709(17) 0.5559(4) 0.60568(11) 0.0525 1.0000 Uani . . . . . .
C7 C 0.27205(17) 0.6738(4) 0.60125(10) 0.0494 1.0000 Uani . . . . . .
S8 S 0.23990(5) 0.74440(11) 0.55898(3) 0.0588 1.0000 Uani . . . . . .
C9 C 0.3081(2) 0.8202(4) 0.54402(10) 0.0533 1.0000 Uani . . . . . .
C10 C 0.2922(3) 0.9347(4) 0.52798(11) 0.0690 1.0000 Uani . . . . . .
C11 C 0.3383(3) 0.9947(5) 0.51116(12) 0.0788 1.0000 Uani . . . . . .
C12 C 0.4014(3) 0.9436(5) 0.51097(12) 0.0816 1.0000 Uani . . . . . .
C13 C 0.4184(2) 0.8284(5) 0.52673(11) 0.0679 1.0000 Uani . . . . . .
S14 S 0.49541(7) 0.76159(17) 0.51924(4) 0.1028 1.0000 Uani D . . . . .
C15 C 0.5380(3) 0.7225(7) 0.56577(14) 0.0659 0.5300 Uani D . . 1 1 .
C16 C 0.5700(3) 0.6068(7) 0.5679(2) 0.0709 0.5300 Uani D . . 1 1 .
C17 C 0.6116(4) 0.5622(7) 0.6002(2) 0.0831 0.5300 Uani D . . 1 1 .
C18 C 0.6211(3) 0.6332(7) 0.6320(2) 0.0848 0.5300 Uani D . . 1 1 .
C19 C 0.5902(3) 0.7487(6) 0.63164(14) 0.0721 0.5300 Uani D . . 1 1 .
S20 S 0.61278(11) 0.8362(3) 0.67278(6) 0.0831 0.5300 Uani D . . 1 1 .
C21 C 0.5349(3) 0.8905(6) 0.68330(18) 0.0716 0.5300 Uani D . . 1 1 .
C22 C 0.5320(4) 1.0145(7) 0.6923(2) 0.0858 0.5300 Uani D . . 1 1 .
C23 C 0.4754(4) 1.0634(7) 0.70448(19) 0.0873 0.5300 Uani D . . 1 1 .
C24 C 0.4202(4) 0.9875(6) 0.70714(18) 0.0732 0.5300 Uani D . . 1 1 .
C25 C 0.31178(18) 0.7335(4) 0.63132(11) 0.0506 1.0000 Uani . . . . . .
C26 C 0.3717(2) 0.7667(4) 0.54336(10) 0.0527 1.0000 Uani . . . . . .
C27 C 0.5498(3) 0.7915(6) 0.59855(17) 0.0609 0.5300 Uani D . . 1 1 .
C28 C 0.4804(3) 0.8126(5) 0.68631(17) 0.0578 0.5300 Uani D . . 1 1 .
O29 O 0.34327(13) 0.8420(3) 0.62631(7) 0.0570 1.0000 Uani . . . . . .
C30 C 0.3041(2) 0.9517(4) 0.62711(13) 0.0686 1.0000 Uani . . . . . .
C31 C 0.3475(3) 1.0576(5) 0.61796(14) 0.0823 1.0000 Uani . . . . . .
C32 C 0.3097(4) 1.1769(5) 0.6147(2) 0.1598 1.0000 Uani . . . . . .
O33 O 0.38880(12) 0.6550(2) 0.56011(7) 0.0500 1.0000 Uani . . . . . .
C34 C 0.3652(2) 0.5503(4) 0.53769(11) 0.0589 1.0000 Uani . . . . . .
C35 C 0.3914(2) 0.4366(4) 0.55861(12) 0.0612 1.0000 Uani . . . . . .
C36 C 0.3671(3) 0.3215(5) 0.53746(14) 0.0783 1.0000 Uani . . . . . .
O37 O 0.5193(2) 0.9054(5) 0.59944(15) 0.0589 0.5300 Uani D . . 1 1 .
C38 C 0.5649(4) 1.0043(7) 0.5939(3) 0.0681 0.5300 Uani D . . 1 1 .
C39 C 0.5248(4) 1.1227(7) 0.5913(3) 0.0769 0.5300 Uani D . . 1 1 .
C40 C 0.5703(5) 1.2323(9) 0.5873(3) 0.0916 0.5300 Uani D . . 1 1 .
O41 O 0.4801(3) 0.6903(5) 0.67645(17) 0.0623 0.5300 Uani D . . 1 1 .
C42 C 0.5207(5) 0.6138(7) 0.7049(2) 0.0997 0.5300 Uani D . . 1 1 .
C43 C 0.4956(7) 0.4825(9) 0.7021(3) 0.1210 0.5300 Uani D . . 1 1 .
C44 C 0.4907(12) 0.4288(14) 0.6643(3) 0.1397 0.5300 Uani D . . 1 1 .
C45 C 0.30228(18) 0.4977(4) 0.70635(10) 0.0493 1.0000 Uani . . . . . .
C46 C 0.27895(19) 0.5495(4) 0.73575(10) 0.0512 1.0000 Uani . . . . . .
C47 C 0.28265(19) 0.4866(4) 0.76808(10) 0.0530 1.0000 Uani . . . . . .
C48 C 0.31101(19) 0.3702(4) 0.77090(11) 0.0536 1.0000 Uani . . . . . .
C49 C 0.33430(19) 0.3145(4) 0.74236(12) 0.0577 1.0000 Uani . . . . . .
C50 C 0.32921(19) 0.3792(4) 0.71006(12) 0.0561 1.0000 Uani . . . . . .
N51 N 0.31613(18) 0.3014(4) 0.80509(12) 0.0730 1.0000 Uani . . . . . .
O52 O 0.2953(2) 0.3515(4) 0.83044(10) 0.1021 1.0000 Uani . . . . . .
O53 O 0.33943(17) 0.1966(4) 0.80681(11) 0.0964 1.0000 Uani . . . . . .
C101 C 0.4457(3) 0.8062(7) 0.6940(2) 0.0609 0.4700 Uani D . . 1 2 .
C115 C 0.5342(3) 0.6553(6) 0.55226(17) 0.0642 0.4700 Uani D . . 1 2 .
C116 C 0.5581(4) 0.5397(7) 0.5451(2) 0.0759 0.4700 Uani D . . 1 2 .
C117 C 0.5987(4) 0.4760(7) 0.5740(3) 0.0935 0.4700 Uani D . . 1 2 .
C118 C 0.6141(4) 0.5280(8) 0.6090(3) 0.0934 0.4700 Uani D . . 1 2 .
C119 C 0.5898(3) 0.6449(7) 0.61529(14) 0.0770 0.4700 Uani D . . 1 2 .
S120 S 0.62423(12) 0.7061(4) 0.65917(7) 0.0944 0.4700 Uani D . . 1 2 .
C121 C 0.5584(3) 0.7899(7) 0.67459(18) 0.0735 0.4700 Uani D . . 1 2 .
C122 C 0.5766(4) 0.9086(8) 0.6873(2) 0.0907 0.4700 Uani D . . 1 2 .
C123 C 0.5306(4) 0.9767(8) 0.7032(2) 0.0839 0.4700 Uani D . . 1 2 .
C124 C 0.4667(4) 0.9256(7) 0.70606(19) 0.0696 0.4700 Uani D . . 1 2 .
C127 C 0.5504(3) 0.7107(6) 0.58640(18) 0.0563 0.4700 Uani D . . 1 2 .
C128 C 0.4942(3) 0.7406(6) 0.6785(2) 0.0613 0.4700 Uani D . . 1 2 .
O137 O 0.5231(3) 0.8221(6) 0.59386(18) 0.0523 0.4700 Uani D . . 1 2 .
C138 C 0.5674(4) 0.9252(7) 0.5904(3) 0.0615 0.4700 Uani D . . 1 2 .
C139 C 0.5270(5) 1.0414(8) 0.5933(3) 0.0722 0.4700 Uani D . . 1 2 .
C140 C 0.5701(7) 1.1560(9) 0.5919(4) 0.0900 0.4700 Uani D . . 1 2 .
O141 O 0.4768(3) 0.6275(6) 0.66264(16) 0.0633 0.4700 Uani D . . 1 2 .
C142 C 0.4957(6) 0.5241(7) 0.6869(2) 0.0842 0.4700 Uani D . . 1 2 .
C143 C 0.4783(11) 0.4106(8) 0.6638(3) 0.1031 0.4700 Uani D . . 1 2 .
C144 C 0.4925(7) 0.2967(10) 0.6874(4) 0.1212 0.4700 Uani D . . 1 2 .
H51 H 0.2415 0.4211 0.6422 0.0608 1.0000 Uiso R . . . . .
H61 H 0.2219 0.5131 0.5851 0.0639 1.0000 Uiso R . . . . .
H101 H 0.2491 0.9719 0.5286 0.0823 1.0000 Uiso R . . . . .
H111 H 0.3267 1.0719 0.4997 0.0957 1.0000 Uiso R . . . . .
H121 H 0.4338 0.9866 0.5000 0.0965 1.0000 Uiso R . . . . .
H161 H 0.5631 0.5568 0.5466 0.0871 0.5300 Uiso DR . . 1 1 .
H171 H 0.6328 0.4838 0.6004 0.1022 0.5300 Uiso DR . . 1 1 .
H181 H 0.6493 0.6033 0.6539 0.1031 0.5300 Uiso DR . . 1 1 .
H221 H 0.5696 1.0666 0.6905 0.1034 0.5300 Uiso DR . . 1 1 .
H231 H 0.4749 1.1476 0.7112 0.1065 0.5300 Uiso DR . . 1 1 .
H241 H 0.3811 1.0183 0.7154 0.0891 0.5300 Uiso DR . . 1 1 .
H301 H 0.2937 0.9630 0.6507 0.0844 1.0000 Uiso R . . . . .
H302 H 0.2625 0.9470 0.6094 0.0844 1.0000 Uiso R . . . . .
H311 H 0.3875 1.0639 0.6368 0.1006 1.0000 Uiso R . . . . .
H312 H 0.3608 1.0410 0.5953 0.1006 1.0000 Uiso R . . . . .
H321 H 0.3389 1.2403 0.6091 0.1935 1.0000 Uiso R . . . . .
H322 H 0.2966 1.1947 0.6373 0.1935 1.0000 Uiso R . . . . .
H323 H 0.2699 1.1718 0.5959 0.1935 1.0000 Uiso R . . . . .
H341 H 0.3163 0.5490 0.5320 0.0721 1.0000 Uiso R . . . . .
H342 H 0.3824 0.5539 0.5157 0.0721 1.0000 Uiso R . . . . .
H351 H 0.3755 0.4360 0.5810 0.0759 1.0000 Uiso R . . . . .
H352 H 0.4403 0.4380 0.5636 0.0759 1.0000 Uiso R . . . . .
H361 H 0.3847 0.2518 0.5516 0.0941 1.0000 Uiso R . . . . .
H362 H 0.3182 0.3189 0.5325 0.0941 1.0000 Uiso R . . . . .
H363 H 0.3829 0.3209 0.5150 0.0941 1.0000 Uiso R . . . . .
H381 H 0.6031 1.0081 0.6138 0.0832 0.5300 Uiso DR . . 1 1 .
H382 H 0.5808 0.9913 0.5717 0.0832 0.5300 Uiso DR . . 1 1 .
H391 H 0.5075 1.1331 0.6131 0.0925 0.5300 Uiso DR . . 1 1 .
H392 H 0.4875 1.1190 0.5709 0.0925 0.5300 Uiso DR . . 1 1 .
H401 H 0.5442 1.3061 0.5858 0.1074 0.5300 Uiso DR . . 1 1 .
H402 H 0.6075 1.2364 0.6077 0.1074 0.5300 Uiso DR . . 1 1 .
H403 H 0.5876 1.2223 0.5655 0.1074 0.5300 Uiso DR . . 1 1 .
H421 H 0.5170 0.6457 0.7281 0.1171 0.5300 Uiso DR . . 1 1 .
H422 H 0.5674 0.6158 0.7024 0.1171 0.5300 Uiso DR . . 1 1 .
H431 H 0.5265 0.4338 0.7191 0.1362 0.5300 Uiso DR . . 1 1 .
H432 H 0.4511 0.4793 0.7080 0.1362 0.5300 Uiso DR . . 1 1 .
H441 H 0.4749 0.3462 0.6637 0.1522 0.5300 Uiso DR . . 1 1 .
H442 H 0.5350 0.4310 0.6583 0.1522 0.5300 Uiso DR . . 1 1 .
H443 H 0.4596 0.4766 0.6471 0.1522 0.5300 Uiso DR . . 1 1 .
H461 H 0.2600 0.6300 0.7335 0.0627 1.0000 Uiso R . . . . .
H471 H 0.2662 0.5222 0.7880 0.0654 1.0000 Uiso R . . . . .
H491 H 0.3533 0.2341 0.7448 0.0709 1.0000 Uiso R . . . . .
H501 H 0.3443 0.3421 0.6899 0.0681 1.0000 Uiso R . . . . .
H1161 H 0.5469 0.5050 0.5212 0.0908 0.4700 Uiso DR . . 1 2 .
H1171 H 0.6156 0.3966 0.5700 0.1092 0.4700 Uiso DR . . 1 2 .
H1181 H 0.6417 0.4838 0.6285 0.1098 0.4700 Uiso DR . . 1 2 .
H1221 H 0.6200 0.9419 0.6853 0.1067 0.4700 Uiso DR . . 1 2 .
H1231 H 0.5425 1.0575 0.7118 0.1019 0.4700 Uiso DR . . 1 2 .
H1241 H 0.4361 0.9746 0.7166 0.0858 0.4700 Uiso DR . . 1 2 .
H1381 H 0.6069 0.9230 0.6096 0.0755 0.4700 Uiso DR . . 1 2 .
H1382 H 0.5812 0.9226 0.5674 0.0755 0.4700 Uiso DR . . 1 2 .
H1391 H 0.5114 1.0406 0.6158 0.0867 0.4700 Uiso DR . . 1 2 .
H1392 H 0.4885 1.0435 0.5735 0.0867 0.4700 Uiso DR . . 1 2 .
H1401 H 0.5432 1.2271 0.5937 0.1064 0.4700 Uiso DR . . 1 2 .
H1402 H 0.6086 1.1546 0.6117 0.1064 0.4700 Uiso DR . . 1 2 .
H1403 H 0.5856 1.1576 0.5694 0.1064 0.4700 Uiso DR . . 1 2 .
H1421 H 0.4720 0.5264 0.7067 0.0986 0.4700 Uiso DR . . 1 2 .
H1422 H 0.5439 0.5252 0.6962 0.0986 0.4700 Uiso DR . . 1 2 .
H1431 H 0.4304 0.4126 0.6537 0.1181 0.4700 Uiso DR . . 1 2 .
H1432 H 0.5033 0.4085 0.6445 0.1181 0.4700 Uiso DR . . 1 2 .
H1441 H 0.4799 0.2259 0.6727 0.1349 0.4700 Uiso DR . . 1 2 .
H1442 H 0.4675 0.2984 0.7067 0.1349 0.4700 Uiso DR . . 1 2 .
H1443 H 0.5404 0.2943 0.6975 0.1349 0.4700 Uiso DR . . 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.397(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S2 . 1.743(4) yes
C1 . C24 . 1.386(5) yes
C1 . C28 . 1.383(5) yes
S2 . C3 . 1.776(4) yes
S2 . C3 . 1.776(4) yes
S2 . C101 . 1.828(4) yes
C3 . C4 . 1.406(5) yes
C3 . C25 . 1.396(5) yes
C4 . C5 . 1.391(5) yes
C4 . C45 . 1.496(5) yes
C5 . C6 . 1.374(5) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.397(6) yes
C6 . H61 . 0.950 no
C7 . S8 . 1.754(4) yes
C7 . C25 . 1.395(5) yes
S8 . C9 . 1.766(4) yes
C9 . C10 . 1.390(6) yes
C9 . C26 . 1.393(5) yes
C10 . C11 . 1.372(7) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.370(7) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.396(6) yes
C12 . H121 . 0.950 no
C13 . S14 . 1.763(5) yes
C13 . C26 . 1.386(5) yes
S14 . C15 . 1.822(4) yes
S14 . C115 . 1.751(4) yes
C15 . C16 . 1.403(5) yes
C15 . C27 . 1.413(5) yes
C16 . C17 . 1.404(5) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.397(5) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.397(5) yes
C18 . H181 . 0.950 no
C19 . S20 . 1.784(4) yes
C19 . C27 . 1.409(5) yes
S20 . C21 . 1.769(4) yes
C21 . C22 . 1.394(5) yes
C21 . C28 . 1.395(5) yes
C22 . C23 . 1.395(5) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.391(5) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . O29 . 1.365(4) yes
C26 . O33 . 1.377(4) yes
C27 . O37 . 1.380(5) yes
C28 . O41 . 1.379(5) yes
O29 . C30 . 1.428(5) yes
C30 . C31 . 1.517(6) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . C32 . 1.491(8) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
O33 . C34 . 1.435(5) yes
C34 . C35 . 1.499(5) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.506(6) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
O37 . C38 . 1.446(5) yes
C38 . C39 . 1.506(5) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C40 . 1.520(5) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
O41 . C42 . 1.457(5) yes
C42 . C43 . 1.509(5) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.511(5) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . C46 . 1.391(5) yes
C45 . C50 . 1.391(6) yes
C46 . C47 . 1.375(5) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.380(6) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.380(6) yes
C48 . N51 . 1.464(5) yes
C49 . C50 . 1.380(6) yes
C49 . H491 . 0.950 no
C50 . H501 . 0.950 no
N51 . O52 . 1.230(5) yes
N51 . O53 . 1.226(5) yes
C101 . C124 . 1.409(5) yes
C101 . C128 . 1.412(5) yes
C115 . C116 . 1.388(5) yes
C115 . C127 . 1.386(5) yes
C116 . C117 . 1.395(5) yes
C116 . H1161 . 0.950 no
C117 . C118 . 1.398(5) yes
C117 . H1171 . 0.950 no
C118 . C119 . 1.396(5) yes
C118 . H1181 . 0.950 no
C119 . S120 . 1.772(5) yes
C119 . C127 . 1.395(5) yes
S120 . C121 . 1.779(5) yes
C121 . C122 . 1.397(5) yes
C121 . C128 . 1.415(5) yes
C122 . C123 . 1.394(5) yes
C122 . H1221 . 0.950 no
C123 . C124 . 1.407(5) yes
C123 . H1231 . 0.950 no
C124 . H1241 . 0.950 no
C127 . O137 . 1.377(5) yes
C128 . O141 . 1.378(5) yes
O137 . C138 . 1.446(5) yes
C138 . C139 . 1.512(5) yes
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C139 . C140 . 1.518(5) yes
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1403 . 0.950 no
O141 . C142 . 1.445(5) yes
C142 . C143 . 1.504(5) yes
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C143 . C144 . 1.513(5) yes
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C144 . H1443 . 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 . C24 . 121.2(5) yes
S2 . C1 . C28 . 112.9(4) yes
C24 . C1 . C28 . 124.7(4) yes
C1 . S2 . C3 . 112.8(3) yes
C3 . S2 . C101 . 103.0(3) yes
S2 . C3 . C4 . 117.6(3) yes
S2 . C3 . C25 . 122.4(3) yes
C4 . C3 . C25 . 119.9(3) yes
C3 . C4 . C5 . 118.9(4) yes
C3 . C4 . C45 . 123.9(3) yes
C5 . C4 . C45 . 117.1(3) yes
C4 . C5 . C6 . 121.2(4) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 119.4 no
C5 . C6 . C7 . 120.4(4) yes
C5 . C6 . H61 . 119.9 no
C7 . C6 . H61 . 119.7 no
C6 . C7 . S8 . 115.7(3) yes
C6 . C7 . C25 . 119.3(4) yes
S8 . C7 . C25 . 124.3(3) yes
C7 . S8 . C9 . 108.85(17) yes
S8 . C9 . C10 . 115.6(3) yes
S8 . C9 . C26 . 124.3(3) yes
C10 . C9 . C26 . 119.7(4) yes
C9 . C10 . C11 . 120.5(5) yes
C9 . C10 . H101 . 120.0 no
C11 . C10 . H101 . 119.5 no
C10 . C11 . C12 . 120.1(4) yes
C10 . C11 . H111 . 120.1 no
C12 . C11 . H111 . 119.8 no
C11 . C12 . C13 . 120.4(5) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 119.7 no
C12 . C13 . S14 . 116.6(4) yes
C12 . C13 . C26 . 119.7(5) yes
S14 . C13 . C26 . 123.3(4) yes
C13 . S14 . C15 . 101.4(3) yes
C13 . S14 . C115 . 115.7(3) yes
S14 . C15 . C16 . 112.4(5) yes
S14 . C15 . C27 . 131.6(5) yes
C16 . C15 . C27 . 115.7(4) yes
C15 . C16 . C17 . 122.7(5) yes
C15 . C16 . H161 . 118.6 no
C17 . C16 . H161 . 118.7 no
C16 . C17 . C18 . 119.6(6) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 120.2 no
C17 . C18 . C19 . 120.2(6) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 120.0 no
C18 . C19 . S20 . 115.8(5) yes
C18 . C19 . C27 . 118.6(5) yes
S20 . C19 . C27 . 125.3(5) yes
C19 . S20 . C21 . 106.7(3) yes
S20 . C21 . C22 . 117.1(5) yes
S20 . C21 . C28 . 122.7(5) yes
C22 . C21 . C28 . 119.9(5) yes
C21 . C22 . C23 . 121.4(6) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 119.3 no
C22 . C23 . C24 . 119.5(6) yes
C22 . C23 . H231 . 120.3 no
C24 . C23 . H231 . 120.3 no
C23 . C24 . C1 . 117.5(5) yes
C23 . C24 . H241 . 121.2 no
C1 . C24 . H241 . 121.3 no
C3 . C25 . C7 . 120.3(4) yes
C3 . C25 . O29 . 120.1(3) yes
C7 . C25 . O29 . 119.5(4) yes
C9 . C26 . C13 . 119.6(4) yes
C9 . C26 . O33 . 120.2(3) yes
C13 . C26 . O33 . 120.2(4) yes
C15 . C27 . C19 . 123.2(4) yes
C15 . C27 . O37 . 120.0(5) yes
C19 . C27 . O37 . 116.8(6) yes
C21 . C28 . C1 . 117.0(4) yes
C21 . C28 . O41 . 121.7(6) yes
C1 . C28 . O41 . 121.2(5) yes
C25 . O29 . C30 . 117.0(3) yes
O29 . C30 . C31 . 107.1(4) yes
O29 . C30 . H301 . 110.2 no
C31 . C30 . H301 . 110.3 no
O29 . C30 . H302 . 109.9 no
C31 . C30 . H302 . 109.8 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . C32 . 112.3(5) yes
C30 . C31 . H311 . 108.5 no
C32 . C31 . H311 . 109.2 no
C30 . C31 . H312 . 109.0 no
C32 . C31 . H312 . 108.5 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . H321 . 109.3 no
C31 . C32 . H322 . 109.2 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 109.9 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C26 . O33 . C34 . 114.5(3) yes
O33 . C34 . C35 . 108.2(3) yes
O33 . C34 . H341 . 110.0 no
C35 . C34 . H341 . 109.7 no
O33 . C34 . H342 . 109.7 no
C35 . C34 . H342 . 109.6 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 111.8(4) yes
C34 . C35 . H351 . 108.7 no
C36 . C35 . H351 . 109.1 no
C34 . C35 . H352 . 108.8 no
C36 . C35 . H352 . 108.9 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . H361 . 109.1 no
C35 . C36 . H362 . 109.5 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.8 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C27 . O37 . C38 . 112.0(5) yes
O37 . C38 . C39 . 107.9(5) yes
O37 . C38 . H381 . 110.1 no
C39 . C38 . H381 . 110.0 no
O37 . C38 . H382 . 109.8 no
C39 . C38 . H382 . 109.5 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . C40 . 111.1(6) yes
C38 . C39 . H391 . 108.9 no
C40 . C39 . H391 . 108.3 no
C38 . C39 . H392 . 109.4 no
C40 . C39 . H392 . 109.7 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . H401 . 110.0 no
C39 . C40 . H402 . 109.9 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 108.5 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C28 . O41 . C42 . 112.6(6) yes
O41 . C42 . C43 . 111.4(7) yes
O41 . C42 . H421 . 108.9 no
C43 . C42 . H421 . 108.8 no
O41 . C42 . H422 . 108.9 no
C43 . C42 . H422 . 109.3 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 112.8(8) yes
C42 . C43 . H431 . 108.7 no
C44 . C43 . H431 . 108.6 no
C42 . C43 . H432 . 109.1 no
C44 . C43 . H432 . 108.1 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . H441 . 110.4 no
C43 . C44 . H442 . 108.7 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 109.3 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C4 . C45 . C46 . 122.0(4) yes
C4 . C45 . C50 . 119.3(4) yes
C46 . C45 . C50 . 118.6(4) yes
C45 . C46 . C47 . 121.3(4) yes
C45 . C46 . H461 . 119.4 no
C47 . C46 . H461 . 119.3 no
C46 . C47 . C48 . 118.3(4) yes
C46 . C47 . H471 . 120.9 no
C48 . C47 . H471 . 120.8 no
C47 . C48 . C49 . 122.5(4) yes
C47 . C48 . N51 . 119.5(4) yes
C49 . C48 . N51 . 118.0(4) yes
C48 . C49 . C50 . 118.1(4) yes
C48 . C49 . H491 . 121.1 no
C50 . C49 . H491 . 120.8 no
C45 . C50 . C49 . 121.2(4) yes
C45 . C50 . H501 . 119.3 no
C49 . C50 . H501 . 119.5 no
C48 . N51 . O52 . 117.8(4) yes
C48 . N51 . O53 . 118.7(5) yes
O52 . N51 . O53 . 123.5(5) yes
S2 . C101 . C124 . 114.2(5) yes
S2 . C101 . C128 . 131.0(5) yes
C124 . C101 . C128 . 114.4(5) yes
S14 . C115 . C116 . 125.6(5) yes
S14 . C115 . C127 . 110.3(4) yes
C116 . C115 . C127 . 123.0(5) yes
C115 . C116 . C117 . 117.9(6) yes
C115 . C116 . H1161 . 121.0 no
C117 . C116 . H1161 . 121.1 no
C116 . C117 . C118 . 120.3(6) yes
C116 . C117 . H1171 . 119.8 no
C118 . C117 . H1171 . 119.9 no
C117 . C118 . C119 . 120.4(6) yes
C117 . C118 . H1181 . 119.7 no
C119 . C118 . H1181 . 119.9 no
C118 . C119 . S120 . 114.5(6) yes
C118 . C119 . C127 . 119.8(5) yes
S120 . C119 . C127 . 125.0(6) yes
C119 . S120 . C121 . 108.5(3) yes
S120 . C121 . C122 . 115.1(5) yes
S120 . C121 . C128 . 124.9(5) yes
C122 . C121 . C128 . 119.6(5) yes
C121 . C122 . C123 . 119.1(6) yes
C121 . C122 . H1221 . 120.3 no
C123 . C122 . H1221 . 120.6 no
C122 . C123 . C124 . 119.9(6) yes
C122 . C123 . H1231 . 119.8 no
C124 . C123 . H1231 . 120.3 no
C101 . C124 . C123 . 123.6(6) yes
C101 . C124 . H1241 . 118.3 no
C123 . C124 . H1241 . 118.1 no
C119 . C127 . C115 . 118.5(4) yes
C119 . C127 . O137 . 118.5(6) yes
C115 . C127 . O137 . 122.6(5) yes
C121 . C128 . C101 . 123.4(5) yes
C121 . C128 . O141 . 116.6(6) yes
C101 . C128 . O141 . 119.6(5) yes
C127 . O137 . C138 . 113.2(5) yes
O137 . C138 . C139 . 107.6(5) yes
O137 . C138 . H1381 . 109.7 no
C139 . C138 . H1381 . 109.6 no
O137 . C138 . H1382 . 110.3 no
C139 . C138 . H1382 . 110.1 no
H1381 . C138 . H1382 . 109.5 no
C138 . C139 . C140 . 111.9(6) yes
C138 . C139 . H1391 . 109.0 no
C140 . C139 . H1391 . 108.9 no
C138 . C139 . H1392 . 108.6 no
C140 . C139 . H1392 . 108.9 no
H1391 . C139 . H1392 . 109.5 no
C139 . C140 . H1401 . 109.8 no
C139 . C140 . H1402 . 109.3 no
H1401 . C140 . H1402 . 109.5 no
C139 . C140 . H1403 . 109.3 no
H1401 . C140 . H1403 . 109.5 no
H1402 . C140 . H1403 . 109.5 no
C128 . O141 . C142 . 114.5(6) yes
O141 . C142 . C143 . 106.2(6) yes
O141 . C142 . H1421 . 110.9 no
C143 . C142 . H1421 . 111.9 no
O141 . C142 . H1422 . 109.6 no
C143 . C142 . H1422 . 108.7 no
H1421 . C142 . H1422 . 109.5 no
C142 . C143 . C144 . 110.1(8) yes
C142 . C143 . H1431 . 107.8 no
C144 . C143 . H1431 . 107.7 no
C142 . C143 . H1432 . 111.0 no
C144 . C143 . H1432 . 110.8 no
H1431 . C143 . H1432 . 109.5 no
C143 . C144 . H1441 . 109.4 no
C143 . C144 . H1442 . 111.1 no
H1441 . C144 . H1442 . 109.5 no
C143 . C144 . H1443 . 107.9 no
H1441 . C144 . H1443 . 109.5 no
H1442 . C144 . H1443 . 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
C22 . H221 . O53 6_666 173.2(2) 0.950 2.279 3.225(10) yes
C23 . H231 . C144 1_565 133.1(5) 0.950 1.913 2.654(10) yes
C32 . H322 . O52 4_566 139.7(2) 0.950 2.425 3.209(10) yes
C117 . H1171 . C40 1_545 121.6(4) 0.950 2.156 2.774(10) yes
C118 . H1181 . O52 6_656 171.0(3) 0.950 2.282 3.224(10) yes
C144 . H1441 . C22 1_545 121.2(4) 0.950 2.566 3.164(10) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 06/05/14 at 18:29:15
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,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) H   ( 363,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   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) H   (1382,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) H   (1403,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) H   (1422,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) H   (1443,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 06/05/14 at 18:29:15
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.780000 , 0.005000 = S(2) TO C(1) 
DISTANCE 1.400000 , 0.005000 = C(1) TO C(28) 
DISTANCE 1.400000 , 0.005000 = C(28) TO C(21) 
DISTANCE 1.400000 , 0.005000 = C(21) TO C(22) 
DISTANCE 1.400000 , 0.005000 = C(22) TO C(23) 
DISTANCE 1.400000 , 0.005000 = C(23) TO C(24) 
DISTANCE 1.400000 , 0.005000 = C(24) TO C(1) 
DISTANCE 1.780000 , 0.005000 = S(20) TO C(21) 
ANGLE 120.000000 , 1.000000 = C(24) TO C(1) TO C(28) 
ANGLE 120.000000 , 1.000000 = C(1) TO C(28) TO C(21) 
ANGLE 120.000000 , 1.000000 = C(28) TO C(21) TO C(22) 
ANGLE 120.000000 , 1.000000 = C(21) TO C(22) TO C(23) 
ANGLE 120.000000 , 1.000000 = C(22) TO C(23) TO C(24) 
ANGLE 120.000000 , 1.000000 = C(23) TO C(24) TO C(1) 
PLANAR 0.010000  C(1) C(21) C(22) C(23) C(24) C(28) 
DISTANCE 1.380000 , 0.005000 = C(28) TO O(41) 
DISTANCE 1.450000 , 0.005000 = O(41) TO C(42) 
DISTANCE 1.510000 , 0.005000 = C(42) TO C(43) 
DISTANCE 1.520000 , 0.005000 = C(43) TO C(44) 
ANGLE 120.000000 , 1.000000 = C(1) TO C(28) TO O(41) 
ANGLE 109.000000 , 1.000000 = C(28) TO O(41) TO C(42) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(42) TO C(43) 
ANGLE 109.000000 , 1.000000 = C(42) TO C(43) TO C(44) 
DISTANCE 1.780000 , 0.005000 = S(14) TO C(15) 
DISTANCE 1.400000 , 0.005000 = C(15) TO C(16) 
DISTANCE 1.400000 , 0.005000 = C(16) TO C(17) 
DISTANCE 1.400000 , 0.005000 = C(17) TO C(18) 
DISTANCE 1.400000 , 0.005000 = C(18) TO C(19) 
DISTANCE 1.400000 , 0.005000 = C(19) TO C(27) 
DISTANCE 1.400000 , 0.005000 = C(27) TO C(15) 
DISTANCE 1.780000 , 0.005000 = C(19) TO S(20) 
ANGLE 120.000000 , 1.000000 = C(27) TO C(15) TO C(16) 
ANGLE 120.000000 , 1.000000 = C(15) TO C(16) TO C(17) 
ANGLE 120.000000 , 1.000000 = C(16) TO C(17) TO C(18) 
ANGLE 120.000000 , 1.000000 = C(17) TO C(18) TO C(19) 
ANGLE 120.000000 , 1.000000 = C(18) TO C(19) TO C(27) 
ANGLE 120.000000 , 1.000000 = C(19) TO C(27) TO C(15) 
PLANAR 0.010000  C(15) C(17) C(18) C(19) C(27) C(16) 
DISTANCE 1.380000 , 0.005000 = C(27) TO O(37) 
DISTANCE 1.450000 , 0.005000 = O(37) TO C(38) 
DISTANCE 1.510000 , 0.005000 = C(38) TO C(39) 
DISTANCE 1.520000 , 0.005000 = C(39) TO C(40) 
ANGLE 120.000000 , 1.000000 = C(15) TO C(27) TO O(37) 
ANGLE 109.000000 , 1.000000 = C(27) TO O(37) TO C(38) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(38) TO C(39) 
ANGLE 109.000000 , 1.000000 = C(38) TO C(39) TO C(40) 
DISTANCE 1.780000 , 0.005000 = S(2) TO C(101) 
DISTANCE 1.400000 , 0.005000 = C(101) TO C(128) 
DISTANCE 1.400000 , 0.005000 = C(128) TO C(121) 
DISTANCE 1.400000 , 0.005000 = C(121) TO C(122) 
DISTANCE 1.400000 , 0.005000 = C(122) TO C(123) 
DISTANCE 1.400000 , 0.005000 = C(123) TO C(124) 
DISTANCE 1.400000 , 0.005000 = C(124) TO C(101) 
DISTANCE 1.780000 , 0.005000 = S(120) TO C(121) 
ANGLE 120.000000 , 1.000000 = C(124) TO C(101) TO C(128) 
ANGLE 120.000000 , 1.000000 = C(101) TO C(128) TO C(121) 
ANGLE 120.000000 , 1.000000 = C(128) TO C(121) TO C(122) 
ANGLE 120.000000 , 1.000000 = C(121) TO C(122) TO C(123) 
ANGLE 120.000000 , 1.000000 = C(122) TO C(123) TO C(124) 
ANGLE 120.000000 , 1.000000 = C(123) TO C(124) TO C(101) 
PLANAR 0.010000  C(101) C(121) C(122) C(123) C(124) C(128) 
DISTANCE 1.380000 , 0.005000 = C(128) TO O(141) 
DISTANCE 1.450000 , 0.005000 = O(141) TO C(142) 
DISTANCE 1.510000 , 0.005000 = C(142) TO C(143) 
DISTANCE 1.520000 , 0.005000 = C(143) TO C(144) 
ANGLE 120.000000 , 1.000000 = C(101) TO C(128) TO O(141) 
ANGLE 109.000000 , 1.000000 = C(128) TO O(141) TO C(142) 
ANGLE 109.000000 , 1.000000 = O(141) TO C(142) TO C(143) 
ANGLE 109.000000 , 1.000000 = C(142) TO C(143) TO C(144) 
DISTANCE 1.780000 , 0.005000 = S(14) TO C(115) 
DISTANCE 1.400000 , 0.005000 = C(115) TO C(116) 
DISTANCE 1.400000 , 0.005000 = C(116) TO C(117) 
DISTANCE 1.400000 , 0.005000 = C(117) TO C(118) 
DISTANCE 1.400000 , 0.005000 = C(118) TO C(119) 
DISTANCE 1.400000 , 0.005000 = C(119) TO C(127) 
DISTANCE 1.400000 , 0.005000 = C(127) TO C(115) 
DISTANCE 1.780000 , 0.005000 = C(119) TO S(120) 
ANGLE 120.000000 , 1.000000 = C(127) TO C(115) TO C(116) 
ANGLE 120.000000 , 1.000000 = C(115) TO C(116) TO C(117) 
ANGLE 120.000000 , 1.000000 = C(116) TO C(117) TO C(118) 
ANGLE 120.000000 , 1.000000 = C(117) TO C(118) TO C(119) 
ANGLE 120.000000 , 1.000000 = C(118) TO C(119) TO C(127) 
ANGLE 120.000000 , 1.000000 = C(119) TO C(127) TO C(115) 
PLANAR 0.010000  C(115) C(117) C(118) C(119) C(127) C(116) 
DISTANCE 1.380000 , 0.005000 = C(127) TO O(137) 
DISTANCE 1.450000 , 0.005000 = O(137) TO C(138) 
DISTANCE 1.510000 , 0.005000 = C(138) TO C(139) 
DISTANCE 1.520000 , 0.005000 = C(139) TO C(140) 
ANGLE 120.000000 , 1.000000 = C(115) TO C(127) TO O(137) 
ANGLE 109.000000 , 1.000000 = C(127) TO O(137) TO C(138) 
ANGLE 109.000000 , 1.000000 = O(137) TO C(138) TO C(139) 
ANGLE 109.000000 , 1.000000 = C(138) TO C(139) TO C(140) 
DELU 0.005 FOR PART(1001) PART(1002) 
SIMU 0.010 FOR PART(1001) PART(1002) 
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_13
_database_code_depnum_ccdc_archive 'CCDC 1423281'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-11-10 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                   19.3452(6)
_cell_length_b                   9.1412(3)
_cell_length_c                   19.3696(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.901(3)
_cell_angle_gamma                90
_cell_volume                     3407.1(2)

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

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


_cell_formula_units_Z            2

_chemical_formula_sum            'C72 H78 O8 S8'
_chemical_formula_moiety         'C72 H78 O8 S8'
_chemical_compound_source        ?
_chemical_formula_weight         1327.93


_cell_measurement_reflns_used    8072
_cell_measurement_theta_min      5
_cell_measurement_theta_max      76
_cell_measurement_temperature    200

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_max          0.350

_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1404
_exptl_absorpt_coefficient_mu    2.860

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_T_max  0.89
_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

_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      200
_diffrn_ambient_pressure         101
_diffrn_reflns_number            21605
_reflns_number_total             6896
_diffrn_reflns_av_R_equivalents  0.055


_diffrn_reflns_theta_min         4.590
_diffrn_reflns_theta_max         77.476
_diffrn_measured_fraction_theta_max 0.951

_diffrn_reflns_theta_full        68.953
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -23
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   2.85
_oxford_diffrn_Wilson_scale      0.24

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.51
_refine_diff_density_max         0.90

_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         6871
_refine_ls_number_restraints     86
_refine_ls_number_parameters     445
_oxford_refine_ls_R_factor_ref   0.0826
_refine_ls_wR_factor_ref         0.1804
_refine_ls_goodness_of_fit_ref   0.9939
_refine_ls_shift/su_max          0.0018180
_refine_ls_shift/su_mean         0.0000551


_oxford_reflns_number_all        6871
_refine_ls_R_factor_all          0.0826
_refine_ls_wR_factor_all         0.1804

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5216
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_gt          0.1478

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 869. 0.142E+04 819. 309. 60.7 
;



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 0.11938(17) 0.5471(4) 0.65476(19) 0.0400 1.0000 Uani . . . . . .
S2 S 0.04939(5) 0.53605(11) 0.58728(6) 0.0518 1.0000 Uani . . . . . .
C3 C 0.06549(18) 0.6991(4) 0.54201(19) 0.0410 1.0000 Uani . . . . . .
C4 C 0.01628(17) 0.8096(4) 0.53678(19) 0.0399 1.0000 Uani . . . . . .
C5 C 0.02658(16) 0.9407(4) 0.50264(18) 0.0372 1.0000 Uani . . . . . .
C6 C 0.09051(17) 0.9583(4) 0.47578(19) 0.0419 1.0000 Uani . . . . . .
C7 C 0.14036(17) 0.8487(4) 0.48023(18) 0.0421 1.0000 Uani . . . . . .
S8 S 0.22181(4) 0.88185(13) 0.44833(5) 0.0494 1.0000 Uani . . . . . .
C9 C 0.27581(17) 0.8664(4) 0.52812(18) 0.0364 1.0000 Uani . . . . . .
C10 C 0.25911(19) 0.9442(4) 0.5858(2) 0.0432 1.0000 Uani . . . . . .
C11 C 0.2997(2) 0.9308(4) 0.6484(2) 0.0454 1.0000 Uani . . . . . .
C12 C 0.35794(18) 0.8428(4) 0.65385(19) 0.0418 1.0000 Uani . . . . . .
C13 C 0.37561(16) 0.7663(4) 0.59644(17) 0.0340 1.0000 Uani . . . . . .
S14 S 0.45005(4) 0.65010(10) 0.60430(5) 0.0404 1.0000 Uani . . . . . .
C15 C 0.43244(17) 0.5490(4) 0.67893(17) 0.0379 1.0000 Uani . . . . . .
C16 C 0.47734(19) 0.5571(5) 0.7395(2) 0.0478 1.0000 Uani . . . . . .
C17 C 0.4637(2) 0.4779(5) 0.7974(2) 0.0528 1.0000 Uani . . . . . .
C18 C 0.4033(2) 0.3975(5) 0.7964(2) 0.0508 1.0000 Uani . . . . . .
C19 C 0.35740(18) 0.3898(4) 0.73659(19) 0.0412 1.0000 Uani . . . . . .
S20 S 0.27767(5) 0.29202(11) 0.73787(6) 0.0493 1.0000 Uani . . . . . .
C21 C 0.21843(18) 0.4399(4) 0.72090(18) 0.0406 1.0000 Uani . . . . . .
C22 C 0.2298(2) 0.5705(5) 0.7568(2) 0.0508 1.0000 Uani . . . . . .
C23 C 0.1866(2) 0.6884(5) 0.7415(2) 0.0543 1.0000 Uani . . . . . .
C24 C 0.1319(2) 0.6779(4) 0.6902(2) 0.0492 1.0000 Uani . . . . . .
C25 C 0.12716(17) 0.7155(4) 0.51135(18) 0.0398 1.0000 Uani . . . . . .
C26 C 0.33433(15) 0.7765(4) 0.53303(16) 0.0323 1.0000 Uani . . . . . .
C27 C 0.37360(17) 0.4594(4) 0.67628(17) 0.0370 1.0000 Uani . . . . . .
C28 C 0.16186(18) 0.4261(4) 0.67095(18) 0.0374 1.0000 Uani . . . . . .
O29 O 0.17551(14) 0.6069(3) 0.51757(15) 0.0541 1.0000 Uani D U . . . .
C30 C 0.1938(4) 0.5355(6) 0.4560(3) 0.0732 0.7228 Uani D U . 1 1 .
C31 C 0.1540(4) 0.3934(8) 0.4465(4) 0.0854 0.7228 Uani D U . 1 1 .
C32 C 0.1762(5) 0.3073(8) 0.3845(4) 0.1112 0.7228 Uani D U . 1 1 .
C130 C 0.1533(7) 0.4712(10) 0.4844(6) 0.0594 0.2772 Uani D U . 1 2 .
C131 C 0.1672(12) 0.4841(11) 0.4087(6) 0.0863 0.2772 Uani D U . 1 2 .
C132 C 0.1604(5) 0.3343(8) 0.3723(4) 0.1112 0.2772 Uani D U . 1 2 .
O33 O 0.34920(12) 0.6926(3) 0.47784(12) 0.0375 1.0000 Uani . . . . . .
C34 C 0.3916(2) 0.7601(5) 0.4308(2) 0.0526 1.0000 Uani . . . . . .
C35 C 0.4131(2) 0.6459(6) 0.3820(2) 0.0610 1.0000 Uani . . . . . .
C36 C 0.3547(3) 0.5682(7) 0.3418(3) 0.0824 1.0000 Uani . . . . . .
O37 O 0.33033(13) 0.4515(3) 0.61628(13) 0.0454 1.0000 Uani . . . . . .
C38 C 0.3323(3) 0.3138(6) 0.5798(3) 0.0760 1.0000 Uani . . . . . .
C39 C 0.3908(4) 0.3034(7) 0.5359(4) 0.0938 1.0000 Uani . . . . . .
C40 C 0.3946(4) 0.1632(8) 0.4988(4) 0.1036 1.0000 Uani . . . . . .
O41 O 0.15007(14) 0.2980(3) 0.63338(15) 0.0516 1.0000 Uani D U . . . .
C42 C 0.1193(2) 0.1762(5) 0.6651(3) 0.0573 0.8173 Uani D U . 2 1 .
C43 C 0.0447(3) 0.2043(6) 0.6776(4) 0.0701 0.8173 Uani D U . 2 1 .
C44 C 0.0137(3) 0.0649(6) 0.7073(4) 0.0843 0.8173 Uani D U . 2 1 .
C142 C 0.0864(5) 0.229(2) 0.6495(13) 0.0574 0.1827 Uani D U . 2 2 .
C143 C 0.1001(5) 0.092(2) 0.6937(14) 0.0672 0.1827 Uani D U . 2 2 .
C144 C 0.0312(3) 0.0285(6) 0.7135(4) 0.0842 0.1827 Uani D U . 2 2 .
H41 H -0.0261 0.7956 0.5559 0.0548 1.0000 Uiso R . . . . .
H61 H 0.0987 1.0476 0.4533 0.0536 1.0000 Uiso R . . . . .
H101 H 0.2197 1.0055 0.5819 0.0565 1.0000 Uiso R . . . . .
H111 H 0.2883 0.9836 0.6882 0.0540 1.0000 Uiso R . . . . .
H121 H 0.3865 0.8355 0.6963 0.0588 1.0000 Uiso R . . . . .
H161 H 0.5175 0.6149 0.7410 0.0585 1.0000 Uiso R . . . . .
H171 H 0.4956 0.4786 0.8377 0.0676 1.0000 Uiso R . . . . .
H181 H 0.3918 0.3483 0.8368 0.0656 1.0000 Uiso R . . . . .
H221 H 0.2671 0.5772 0.7916 0.0667 1.0000 Uiso R . . . . .
H231 H 0.1959 0.7776 0.7653 0.0635 1.0000 Uiso R . . . . .
H241 H 0.1022 0.7592 0.6800 0.0664 1.0000 Uiso R . . . . .
H302 H 0.2435 0.5132 0.4602 0.0925 0.7228 Uiso R . . 1 1 .
H301 H 0.1817 0.5976 0.4151 0.0922 0.7228 Uiso R . . 1 1 .
H311 H 0.1660 0.3344 0.4886 0.1083 0.7228 Uiso R . . 1 1 .
H312 H 0.1038 0.4151 0.4403 0.1082 0.7228 Uiso R . . 1 1 .
H322 H 0.1452 0.2263 0.3729 0.1671 0.7228 Uiso R . . 1 1 .
H321 H 0.2233 0.2718 0.3949 0.1671 0.7228 Uiso R . . 1 1 .
H323 H 0.1747 0.3730 0.3452 0.1671 0.7228 Uiso R . . 1 1 .
H1302 H 0.1827 0.3922 0.5042 0.0751 0.2772 Uiso R . . 1 2 .
H1301 H 0.1049 0.4521 0.4917 0.0750 0.2772 Uiso R . . 1 2 .
H1312 H 0.2103 0.5352 0.4021 0.1011 0.2772 Uiso R . . 1 2 .
H1311 H 0.1279 0.5398 0.3871 0.1011 0.2772 Uiso R . . 1 2 .
H1321 H 0.1800 0.3432 0.3288 0.1540 0.2772 Uiso R . . 1 2 .
H1323 H 0.1886 0.2695 0.4025 0.1541 0.2772 Uiso R . . 1 2 .
H1322 H 0.1137 0.2967 0.3641 0.1540 0.2772 Uiso R . . 1 2 .
H341 H 0.4346 0.8003 0.4569 0.0721 1.0000 Uiso R . . . . .
H342 H 0.3643 0.8358 0.4037 0.0728 1.0000 Uiso R . . . . .
H352 H 0.4416 0.5729 0.4096 0.0837 1.0000 Uiso R . . . . .
H351 H 0.4415 0.6910 0.3487 0.0833 1.0000 Uiso R . . . . .
H361 H 0.3733 0.4999 0.3106 0.1280 1.0000 Uiso R . . . . .
H363 H 0.3277 0.5171 0.3737 0.1282 1.0000 Uiso R . . . . .
H362 H 0.3267 0.6425 0.3167 0.1284 1.0000 Uiso R . . . . .
H381 H 0.3379 0.2318 0.6140 0.0958 1.0000 Uiso R . . . . .
H382 H 0.2889 0.3028 0.5482 0.0951 1.0000 Uiso R . . . . .
H392 H 0.4342 0.3155 0.5664 0.1313 1.0000 Uiso R . . . . .
H391 H 0.3851 0.3825 0.5023 0.1318 1.0000 Uiso R . . . . .
H403 H 0.4341 0.1649 0.4708 0.1572 1.0000 Uiso R . . . . .
H402 H 0.4008 0.0839 0.5329 0.1573 1.0000 Uiso R . . . . .
H401 H 0.3502 0.1494 0.4691 0.1573 1.0000 Uiso R . . . . .
H421 H 0.1463 0.1581 0.7106 0.0753 0.8173 Uiso R . . 2 1 .
H422 H 0.1197 0.0884 0.6349 0.0753 0.8173 Uiso R . . 2 1 .
H432 H 0.0453 0.2841 0.7119 0.0901 0.8173 Uiso R . . 2 1 .
H431 H 0.0178 0.2349 0.6338 0.0902 0.8173 Uiso R . . 2 1 .
H443 H -0.0351 0.0754 0.7103 0.1449 0.8173 Uiso R . . 2 1 .
H442 H 0.0359 0.0427 0.7531 0.1451 0.8173 Uiso R . . 2 1 .
H441 H 0.0204 -0.0169 0.6774 0.1450 0.8173 Uiso R . . 2 1 .
H1422 H 0.0529 0.2992 0.6637 0.0691 0.1827 Uiso R . . 2 2 .
H1421 H 0.0680 0.1824 0.6062 0.0691 0.1827 Uiso R . . 2 2 .
H1431 H 0.1191 0.1394 0.7366 0.0890 0.1827 Uiso R . . 2 2 .
H1432 H 0.1329 0.0202 0.6799 0.0890 0.1827 Uiso R . . 2 2 .
H1442 H 0.0412 -0.0598 0.7394 0.1450 0.1827 Uiso R . . 2 2 .
H1441 H 0.0034 0.0913 0.7391 0.1450 0.1827 Uiso R . . 2 2 .
H1443 H 0.0059 0.0044 0.6697 0.1450 0.1827 Uiso R . . 2 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.674(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 . S2 . 1.786(4) yes
C1 . C24 . 1.387(5) yes
C1 . C28 . 1.395(5) yes
S2 . C3 . 1.773(4) yes
C3 . C4 . 1.384(5) yes
C3 . C25 . 1.394(5) yes
C4 . C5 . 1.393(5) yes
C4 . H41 . 0.942 no
C5 . C5 2_576 1.491(6) yes
C5 . C6 . 1.399(5) yes
C6 . C7 . 1.387(5) yes
C6 . H61 . 0.947 no
C7 . S8 . 1.777(4) yes
C7 . C25 . 1.394(5) yes
S8 . C9 . 1.780(4) yes
C9 . C10 . 1.391(5) yes
C9 . C26 . 1.394(4) yes
C10 . C11 . 1.380(5) yes
C10 . H101 . 0.943 no
C11 . C12 . 1.379(5) yes
C11 . H111 . 0.954 no
C12 . C13 . 1.386(5) yes
C12 . H121 . 0.945 no
C13 . S14 . 1.783(3) yes
C13 . C26 . 1.398(4) yes
S14 . C15 . 1.778(4) yes
C15 . C16 . 1.388(5) yes
C15 . C27 . 1.399(5) yes
C16 . C17 . 1.384(6) yes
C16 . H161 . 0.938 no
C17 . C18 . 1.380(6) yes
C17 . H171 . 0.943 no
C18 . C19 . 1.387(5) yes
C18 . H181 . 0.948 no
C19 . S20 . 1.785(4) yes
C19 . C27 . 1.394(5) yes
S20 . C21 . 1.781(4) yes
C21 . C22 . 1.388(6) yes
C21 . C28 . 1.390(5) yes
C22 . C23 . 1.377(6) yes
C22 . H221 . 0.939 no
C23 . C24 . 1.379(6) yes
C23 . H231 . 0.945 no
C24 . H241 . 0.948 no
C25 . O29 . 1.361(4) yes
C26 . O33 . 1.370(4) yes
C27 . O37 . 1.362(4) yes
C28 . O41 . 1.385(4) yes
O29 . C30 . 1.436(4) yes
O29 . C130 . 1.442(5) yes
C30 . C31 . 1.511(4) yes
C30 . H302 . 0.977 no
C30 . H301 . 0.984 no
C31 . C32 . 1.535(4) yes
C31 . H311 . 0.985 no
C31 . H312 . 0.987 no
C32 . H322 . 0.964 no
C32 . H321 . 0.968 no
C32 . H323 . 0.967 no
C130 . C131 . 1.523(5) yes
C130 . H1302 . 0.974 no
C130 . H1301 . 0.976 no
C131 . C132 . 1.539(5) yes
C131 . H1312 . 0.975 no
C131 . H1311 . 0.974 no
C132 . H1321 . 0.963 no
C132 . H1323 . 0.963 no
C132 . H1322 . 0.964 no
O33 . C34 . 1.426(4) yes
C34 . C35 . 1.497(6) yes
C34 . H341 . 0.998 no
C34 . H342 . 0.988 no
C35 . C36 . 1.486(7) yes
C35 . H352 . 0.987 no
C35 . H351 . 0.980 no
C36 . H361 . 0.963 no
C36 . H363 . 0.968 no
C36 . H362 . 0.969 no
O37 . C38 . 1.446(6) yes
C38 . C39 . 1.488(8) yes
C38 . H381 . 0.999 no
C38 . H382 . 0.991 no
C39 . C40 . 1.475(8) yes
C39 . H392 . 0.981 no
C39 . H391 . 0.972 no
C40 . H403 . 0.981 no
C40 . H402 . 0.980 no
C40 . H401 . 0.992 no
O41 . C42 . 1.431(4) yes
O41 . C142 . 1.446(5) yes
C42 . C43 . 1.509(4) yes
C42 . H421 . 0.992 no
C42 . H422 . 0.993 no
C43 . C44 . 1.545(4) yes
C43 . H432 . 0.986 no
C43 . H431 . 0.990 no
C44 . H443 . 0.958 no
C44 . H442 . 0.966 no
C44 . H441 . 0.962 no
C142 . C143 . 1.526(5) yes
C142 . H1422 . 0.969 no
C142 . H1421 . 0.976 no
C143 . C144 . 1.538(5) yes
C143 . H1431 . 0.972 no
C143 . H1432 . 0.970 no
C144 . H1442 . 0.959 no
C144 . H1441 . 0.960 no
C144 . H1443 . 0.961 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C24 . 119.5(3) yes
S2 . C1 . C28 . 120.3(3) yes
C24 . C1 . C28 . 120.2(3) yes
C1 . S2 . C3 . 98.96(16) yes
S2 . C3 . C4 . 119.7(3) yes
S2 . C3 . C25 . 120.2(3) yes
C4 . C3 . C25 . 120.2(3) yes
C3 . C4 . C5 . 122.1(3) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 118.4 no
C5 2_576 C5 . C4 . 121.8(4) yes
C5 2_576 C5 . C6 . 121.4(4) yes
C4 . C5 . C6 . 116.8(3) yes
C5 . C6 . C7 . 121.9(3) yes
C5 . C6 . H61 . 117.8 no
C7 . C6 . H61 . 120.2 no
C6 . C7 . S8 . 119.4(3) yes
C6 . C7 . C25 . 120.1(3) yes
S8 . C7 . C25 . 120.5(3) yes
C7 . S8 . C9 . 98.45(16) yes
S8 . C9 . C10 . 119.6(3) yes
S8 . C9 . C26 . 120.4(3) yes
C10 . C9 . C26 . 120.0(3) yes
C9 . C10 . C11 . 120.1(3) yes
C9 . C10 . H101 . 119.5 no
C11 . C10 . H101 . 120.4 no
C10 . C11 . C12 . 120.3(3) yes
C10 . C11 . H111 . 120.4 no
C12 . C11 . H111 . 119.2 no
C11 . C12 . C13 . 120.0(3) yes
C11 . C12 . H121 . 120.5 no
C13 . C12 . H121 . 119.5 no
C12 . C13 . S14 . 119.7(3) yes
C12 . C13 . C26 . 120.4(3) yes
S14 . C13 . C26 . 119.9(2) yes
C13 . S14 . C15 . 99.13(15) yes
S14 . C15 . C16 . 120.2(3) yes
S14 . C15 . C27 . 119.8(2) yes
C16 . C15 . C27 . 119.9(3) yes
C15 . C16 . C17 . 120.2(4) yes
C15 . C16 . H161 . 120.2 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . C18 . 119.9(3) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 119.7 no
C17 . C18 . C19 . 120.5(4) yes
C17 . C18 . H181 . 120.7 no
C19 . C18 . H181 . 118.8 no
C18 . C19 . S20 . 119.6(3) yes
C18 . C19 . C27 . 119.8(4) yes
S20 . C19 . C27 . 120.6(3) yes
C19 . S20 . C21 . 99.09(17) yes
S20 . C21 . C22 . 119.7(3) yes
S20 . C21 . C28 . 120.3(3) yes
C22 . C21 . C28 . 120.0(3) yes
C21 . C22 . C23 . 120.3(4) yes
C21 . C22 . H221 . 119.2 no
C23 . C22 . H221 . 120.5 no
C22 . C23 . C24 . 120.2(4) yes
C22 . C23 . H231 . 119.3 no
C24 . C23 . H231 . 120.4 no
C1 . C24 . C23 . 120.0(4) yes
C1 . C24 . H241 . 120.1 no
C23 . C24 . H241 . 120.0 no
C3 . C25 . C7 . 118.7(3) yes
C3 . C25 . O29 . 119.6(3) yes
C7 . C25 . O29 . 121.4(3) yes
C13 . C26 . C9 . 119.1(3) yes
C13 . C26 . O33 . 120.1(3) yes
C9 . C26 . O33 . 120.7(3) yes
C15 . C27 . C19 . 119.2(3) yes
C15 . C27 . O37 . 119.3(3) yes
C19 . C27 . O37 . 121.3(3) yes
C1 . C28 . C21 . 119.2(3) yes
C1 . C28 . O41 . 119.4(3) yes
C21 . C28 . O41 . 121.2(3) yes
C25 . O29 . C30 . 118.9(4) yes
C25 . O29 . C130 . 114.6(7) yes
O29 . C30 . C31 . 109.0(4) yes
O29 . C30 . H302 . 110.5 no
C31 . C30 . H302 . 108.4 no
O29 . C30 . H301 . 110.4 no
C31 . C30 . H301 . 108.8 no
H302 . C30 . H301 . 109.8 no
C30 . C31 . C32 . 110.8(5) yes
C30 . C31 . H311 . 107.3 no
C32 . C31 . H311 . 107.8 no
C30 . C31 . H312 . 109.0 no
C32 . C31 . H312 . 111.0 no
H311 . C31 . H312 . 110.9 no
C31 . C32 . H322 . 110.9 no
C31 . C32 . H321 . 109.9 no
H322 . C32 . H321 . 110.0 no
C31 . C32 . H323 . 107.9 no
H322 . C32 . H323 . 109.1 no
H321 . C32 . H323 . 108.9 no
O29 . C130 . C131 . 106.8(6) yes
O29 . C130 . H1302 . 109.0 no
C131 . C130 . H1302 . 106.4 no
O29 . C130 . H1301 . 109.6 no
C131 . C130 . H1301 . 114.9 no
H1302 . C130 . H1301 . 110.0 no
C130 . C131 . C132 . 110.9(6) yes
C130 . C131 . H1312 . 113.6 no
C132 . C131 . H1312 . 113.7 no
C130 . C131 . H1311 . 104.1 no
C132 . C131 . H1311 . 104.0 no
H1312 . C131 . H1311 . 109.6 no
C131 . C132 . H1321 . 107.6 no
C131 . C132 . H1323 . 104.6 no
H1321 . C132 . H1323 . 109.5 no
C131 . C132 . H1322 . 115.4 no
H1321 . C132 . H1322 . 109.4 no
H1323 . C132 . H1322 . 110.1 no
C26 . O33 . C34 . 115.8(3) yes
O33 . C34 . C35 . 108.5(4) yes
O33 . C34 . H341 . 109.9 no
C35 . C34 . H341 . 107.7 no
O33 . C34 . H342 . 109.4 no
C35 . C34 . H342 . 108.7 no
H341 . C34 . H342 . 112.5 no
C34 . C35 . C36 . 114.7(4) yes
C34 . C35 . H352 . 107.8 no
C36 . C35 . H352 . 108.2 no
C34 . C35 . H351 . 109.5 no
C36 . C35 . H351 . 107.7 no
H352 . C35 . H351 . 108.8 no
C35 . C36 . H361 . 109.0 no
C35 . C36 . H363 . 109.1 no
H361 . C36 . H363 . 110.3 no
C35 . C36 . H362 . 106.5 no
H361 . C36 . H362 . 111.4 no
H363 . C36 . H362 . 110.4 no
C27 . O37 . C38 . 114.8(3) yes
O37 . C38 . C39 . 113.2(5) yes
O37 . C38 . H381 . 109.6 no
C39 . C38 . H381 . 107.1 no
O37 . C38 . H382 . 109.1 no
C39 . C38 . H382 . 106.6 no
H381 . C38 . H382 . 111.1 no
C38 . C39 . C40 . 114.4(5) yes
C38 . C39 . H392 . 107.6 no
C40 . C39 . H392 . 108.0 no
C38 . C39 . H391 . 107.1 no
C40 . C39 . H391 . 109.1 no
H392 . C39 . H391 . 110.5 no
C39 . C40 . H403 . 109.6 no
C39 . C40 . H402 . 108.8 no
H403 . C40 . H402 . 109.6 no
C39 . C40 . H401 . 108.1 no
H403 . C40 . H401 . 111.1 no
H402 . C40 . H401 . 109.6 no
C28 . O41 . C42 . 119.1(3) yes
C28 . O41 . C142 . 110.6(11) yes
O41 . C42 . C43 . 112.5(3) yes
O41 . C42 . H421 . 107.9 no
C43 . C42 . H421 . 108.1 no
O41 . C42 . H422 . 110.4 no
C43 . C42 . H422 . 107.3 no
H421 . C42 . H422 . 110.7 no
C42 . C43 . C44 . 109.5(4) yes
C42 . C43 . H432 . 106.8 no
C44 . C43 . H432 . 109.7 no
C42 . C43 . H431 . 109.7 no
C44 . C43 . H431 . 111.2 no
H432 . C43 . H431 . 109.8 no
C43 . C44 . H443 . 111.3 no
C43 . C44 . H442 . 111.3 no
H443 . C44 . H442 . 108.1 no
C43 . C44 . H441 . 109.6 no
H443 . C44 . H441 . 108.0 no
H442 . C44 . H441 . 108.4 no
O41 . C142 . C143 . 112.0(7) yes
O41 . C142 . H1422 . 112.5 no
C143 . C142 . H1422 . 117.7 no
O41 . C142 . H1421 . 104.4 no
C143 . C142 . H1421 . 98.6 no
H1422 . C142 . H1421 . 109.8 no
C142 . C143 . C144 . 110.2(6) yes
C142 . C143 . H1431 . 98.3 no
C144 . C143 . H1431 . 102.5 no
C142 . C143 . H1432 . 118.9 no
C144 . C143 . H1432 . 114.7 no
H1431 . C143 . H1432 . 109.7 no
C143 . C144 . H1442 . 108.5 no
C143 . C144 . H1441 . 116.6 no
H1442 . C144 . H1441 . 109.0 no
C143 . C144 . H1443 . 104.2 no
H1442 . C144 . H1443 . 109.0 no
H1441 . C144 . H1443 . 109.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C143 . H421 . C28 . 123.0(8) 1.098 2.594 3.323(8) yes
C43 . H1422 . C28 . 127.8(10) 0.926 2.397 3.053(8) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 29/05/14 at 14:11:02
#
#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   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 302,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) H   ( 323,X'S) 
CONTINUE C   ( 132,X'S) H   (1321,X'S) H   (1323,X'S) H   (1322,X'S) 
RIDE C   ( 130,X'S) H   (1302,X'S) H   (1301,X'S) 
RIDE C   ( 131,X'S) H   (1312,X'S) H   (1311,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 363,X'S) H   ( 362,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 392,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 403,X'S) H   ( 402,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 432,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 443,X'S) H   ( 442,X'S) H   ( 441,X'S) 
CONTINUE C   ( 144,X'S) H   (1442,X'S) H   (1441,X'S) H   (1443,X'S) 
RIDE C   ( 142,X'S) H   (1422,X'S) H   (1421,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 29/05/14 at 14:11:02
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.441000 , 0.005000 = O(29) TO C(30) 
DISTANCE 1.525000 , 0.005000 = C(30) TO C(31) 
DISTANCE 1.539000 , 0.005000 = C(31) TO C(32) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(30) TO C(31) 
ANGLE 109.000000 , 1.000000 = C(30) TO C(31) TO C(32) 
DISTANCE 1.441000 , 0.005000 = O(29) TO C(130) 
DISTANCE 1.525000 , 0.005000 = C(130) TO C(131) 
DISTANCE 1.539000 , 0.005000 = C(131) TO C(132) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(130) TO C(131) 
ANGLE 109.000000 , 1.000000 = C(130) TO C(131) TO C(132) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(30) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(31) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(130) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(131) 
U(IJ)'S  0.0, 0.001000 = C(32) TO C(132) 
DISTANCE 1.441000 , 0.005000 = O(41) TO C(42) 
DISTANCE 1.525000 , 0.005000 = C(42) TO C(43) 
DISTANCE 1.539000 , 0.005000 = C(43) TO C(44) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(42) TO C(43) 
ANGLE 109.000000 , 1.000000 = C(42) TO C(43) TO C(44) 
DISTANCE 1.441000 , 0.005000 = O(41) TO C(142) 
DISTANCE 1.525000 , 0.005000 = C(142) TO C(143) 
DISTANCE 1.539000 , 0.005000 = C(143) TO C(144) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(142) TO C(143) 
ANGLE 109.000000 , 1.000000 = C(142) TO C(143) TO C(144) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(42) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(43) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(142) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(143) 
U(IJ)'S  0.0, 0.001000 = C(42) TO C(142) 
U(IJ)'S  0.0, 0.001000 = C(44) TO C(144) 
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_4
_database_code_depnum_ccdc_archive 'CCDC 1423282'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-11-10 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                   19.8870(6)
_cell_length_b                   10.9789(2)
_cell_length_c                   20.3062(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.855(4)
_cell_angle_gamma                90
_cell_volume                     3919.9(2)

_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            'C42 H43 N1 O6 S4'
_chemical_formula_moiety         'C42 H43 N1 O6 S4'
_chemical_compound_source        ?
_chemical_formula_weight         786.07


_cell_measurement_reflns_used    15121
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    190

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.110
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.460

_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    2.621

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.75
_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

_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      190
_diffrn_ambient_pressure         101
_diffrn_reflns_number            26525
_reflns_number_total             7889
_diffrn_reflns_av_R_equivalents  0.027


_diffrn_reflns_theta_min         4.721
_diffrn_reflns_theta_max         76.383
_diffrn_measured_fraction_theta_max 0.959

_diffrn_reflns_theta_full        66.453
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -24
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   3.56
_oxford_diffrn_Wilson_scale      0.09

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.62
_refine_diff_density_max         1.14


_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     92
_refine_ls_number_parameters     532
_oxford_refine_ls_R_factor_ref   0.0620
_refine_ls_wR_factor_ref         0.1315
_refine_ls_goodness_of_fit_ref   0.8997
_refine_ls_shift/su_max          0.0029823
_refine_ls_shift/su_mean         0.0001223


_oxford_reflns_number_all        7859
_refine_ls_R_factor_all          0.0620
_refine_ls_wR_factor_all         0.1315

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6566
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_gt          0.1218

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.111E+04 0.184E+04 0.109E+04 429. 90.3 
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.83003(15) 0.7599(2) 0.84760(14) 0.0441 1.0000 Uani . . . . . .
S2 S 0.77770(4) 0.65596(6) 0.77468(4) 0.0625 1.0000 Uani . . . . . .
C3 C 0.69443(15) 0.7267(2) 0.70616(14) 0.0449 1.0000 Uani . . . . . .
C4 C 0.62974(14) 0.6537(2) 0.67585(14) 0.0429 1.0000 Uani . . . . . .
C5 C 0.56214(14) 0.6924(2) 0.61591(13) 0.0397 1.0000 Uani . . . . . .
C6 C 0.56065(14) 0.8090(2) 0.58739(13) 0.0412 1.0000 Uani . . . . . .
C7 C 0.62523(15) 0.8821(2) 0.61680(13) 0.0417 1.0000 Uani . . . . . .
S8 S 0.62021(4) 1.01742(6) 0.56718(3) 0.0503 1.0000 Uani . . . . . .
C9 C 0.65500(14) 1.1366(2) 0.63351(13) 0.0421 1.0000 Uani . . . . . .
C10 C 0.70375(16) 1.2184(3) 0.62509(16) 0.0512 1.0000 Uani . . . . . .
C11 C 0.72819(16) 1.3221(3) 0.66908(17) 0.0563 1.0000 Uani . . . . . .
C12 C 0.70583(16) 1.3420(2) 0.72214(16) 0.0529 1.0000 Uani . . . . . .
C13 C 0.65662(15) 1.2617(2) 0.73163(14) 0.0458 1.0000 Uani . . . . . .
S14 S 0.62158(5) 1.30642(7) 0.79364(4) 0.0597 1.0000 Uani . . . . . .
C15 C 0.64807(16) 1.1938(2) 0.86314(15) 0.0491 1.0000 Uani . . . . . .
C16 C 0.59770(18) 1.1809(3) 0.89312(19) 0.0623 1.0000 Uani . . . . . .
C17 C 0.6155(2) 1.1068(3) 0.9537(2) 0.0696 1.0000 Uani . . . . . .
C18 C 0.6812(2) 1.0393(3) 0.9824(2) 0.0686 1.0000 Uani . . . . . .
C19 C 0.73220(17) 1.0501(3) 0.95350(16) 0.0537 1.0000 Uani . . . . . .
S20 S 0.82115(5) 0.97920(8) 1.00589(4) 0.0654 1.0000 Uani . . . . . .
C21 C 0.84750(15) 0.8987(2) 0.94625(13) 0.0445 1.0000 Uani . . . . . .
C22 C 0.92555(15) 0.8903(3) 0.97315(15) 0.0497 1.0000 Uani . . . . . .
C23 C 0.95587(15) 0.8175(3) 0.93850(16) 0.0530 1.0000 Uani . . . . . .
C24 C 0.90829(16) 0.7526(3) 0.87541(16) 0.0504 1.0000 Uani . . . . . .
C25 C 0.69329(15) 0.8420(2) 0.67616(14) 0.0438 1.0000 Uani . . . . . .
C26 C 0.62976(14) 1.1588(2) 0.68604(13) 0.0411 1.0000 Uani . . . . . .
C27 C 0.71676(15) 1.1304(2) 0.89504(14) 0.0461 1.0000 Uani . . . . . .
C28 C 0.79875(14) 0.8321(2) 0.88279(14) 0.0437 1.0000 Uani . . . . . .
O29 O 0.75717(12) 0.91504(17) 0.70524(11) 0.0591 1.0000 Uani D U . . . .
C30 C 0.8149(3) 0.8860(7) 0.6829(4) 0.0728 0.6065 Uani D U . 1 1 .
C31 C 0.8667(4) 0.9957(7) 0.6957(3) 0.0863 0.6065 Uani D U . 1 1 .
C32 C 0.9085(5) 1.0241(7) 0.7783(4) 0.0931 0.6065 Uani D U . 1 1 .
C130 C 0.7993(5) 0.9103(12) 0.6631(5) 0.0707 0.3935 Uani D U . 1 2 .
C131 C 0.8829(5) 0.9406(8) 0.7131(6) 0.0734 0.3935 Uani D U . 1 2 .
C132 C 0.8921(7) 1.0790(9) 0.7201(7) 0.1077 0.3935 Uani D U . 1 2 .
O33 O 0.57973(10) 1.08075(16) 0.69369(10) 0.0459 1.0000 Uani . . . . . .
C34 C 0.50106(17) 1.1085(3) 0.64258(18) 0.0611 1.0000 Uani . . . . . .
C35 C 0.4491(2) 1.0201(4) 0.6538(2) 0.0776 1.0000 Uani . . . . . .
C36 C 0.4434(2) 1.0425(5) 0.7236(3) 0.0928 1.0000 Uani . . . . . .
O37 O 0.77068(10) 1.14724(17) 0.87117(10) 0.0478 1.0000 Uani . . . . . .
C38 C 0.81515(16) 1.2553(3) 0.90389(15) 0.0519 1.0000 Uani . . . . . .
C39 C 0.87413(16) 1.2716(3) 0.87738(16) 0.0593 1.0000 Uani . . . . . .
C40 C 0.91186(19) 1.3950(4) 0.9011(2) 0.0731 1.0000 Uani . . . . . .
O41 O 0.72133(11) 0.8403(2) 0.85521(11) 0.0610 1.0000 Uani D U . . . .
C42 C 0.6927(3) 0.7581(6) 0.8931(3) 0.0716 0.6976 Uani D U . 2 1 .
C43 C 0.6078(2) 0.7800(7) 0.8689(3) 0.0844 0.6976 Uani D U . 2 1 .
C44 C 0.5566(3) 0.7586(7) 0.7861(3) 0.0871 0.6976 Uani D U . 2 1 .
C142 C 0.6810(5) 0.7428(10) 0.8666(8) 0.0895 0.3024 Uani D U . 2 2 .
C143 C 0.6019(5) 0.7944(11) 0.8208(7) 0.0794 0.3024 Uani D U . 2 2 .
C144 C 0.5503(6) 0.6867(13) 0.8139(9) 0.0893 0.3024 Uani D U . 2 2 .
C45 C 0.49416(14) 0.6126(2) 0.58431(13) 0.0401 1.0000 Uani . . . . . .
C46 C 0.42069(15) 0.6603(2) 0.55462(15) 0.0479 1.0000 Uani . . . . . .
C47 C 0.35715(16) 0.5861(3) 0.52374(16) 0.0518 1.0000 Uani . . . . . .
C48 C 0.36800(15) 0.4620(3) 0.52284(14) 0.0466 1.0000 Uani . . . . . .
C49 C 0.43946(16) 0.4104(2) 0.55184(14) 0.0471 1.0000 Uani . . . . . .
C50 C 0.50216(15) 0.4865(2) 0.58235(14) 0.0440 1.0000 Uani . . . . . .
N51 N 0.30147(16) 0.3806(3) 0.49184(16) 0.0649 1.0000 Uani . . . . . .
O52 O 0.23915(15) 0.4255(3) 0.4562(2) 0.1150 1.0000 Uani . . . . . .
O53 O 0.31170(16) 0.2716(2) 0.50320(17) 0.0884 1.0000 Uani . . . . . .
H41 H 0.6320 0.5756 0.6970 0.0538 1.0000 Uiso R . . . . .
H61 H 0.5135 0.8376 0.5453 0.0518 1.0000 Uiso R . . . . .
H101 H 0.7213 1.2024 0.5884 0.0652 1.0000 Uiso R . . . . .
H111 H 0.7604 1.3790 0.6622 0.0705 1.0000 Uiso R . . . . .
H121 H 0.7234 1.4129 0.7534 0.0641 1.0000 Uiso R . . . . .
H161 H 0.5498 1.2242 0.8705 0.0770 1.0000 Uiso R . . . . .
H171 H 0.5807 1.1027 0.9746 0.0879 1.0000 Uiso R . . . . .
H181 H 0.6926 0.9861 1.0229 0.0865 1.0000 Uiso R . . . . .
H221 H 0.9584 0.9350 1.0174 0.0638 1.0000 Uiso R . . . . .
H231 H 1.0099 0.8099 0.9580 0.0658 1.0000 Uiso R . . . . .
H241 H 0.9294 0.7006 0.8514 0.0631 1.0000 Uiso R . . . . .
H302 H 0.8439 0.8129 0.7097 0.0919 0.6065 Uiso R . . 1 1 .
H301 H 0.7886 0.8718 0.6276 0.0929 0.6065 Uiso R . . 1 1 .
H311 H 0.9082 0.9840 0.6807 0.1185 0.6065 Uiso R . . 1 1 .
H312 H 0.8362 1.0686 0.6705 0.1185 0.6065 Uiso R . . 1 1 .
H323 H 0.9359 1.0990 0.7858 0.1404 0.6065 Uiso R . . 1 1 .
H322 H 0.9421 0.9570 0.8015 0.1403 0.6065 Uiso R . . 1 1 .
H321 H 0.8685 1.0289 0.7919 0.1399 0.6065 Uiso R . . 1 1 .
H1302 H 0.7759 0.9634 0.6189 0.0878 0.3935 Uiso R . . 1 2 .
H1301 H 0.7974 0.8238 0.6470 0.0884 0.3935 Uiso R . . 1 2 .
H1311 H 0.9014 0.9019 0.7618 0.0802 0.3935 Uiso R . . 1 2 .
H1312 H 0.9157 0.9146 0.6905 0.0803 0.3935 Uiso R . . 1 2 .
H342 H 0.4908 1.1925 0.6550 0.0770 1.0000 Uiso R . . . . .
H341 H 0.4939 1.1021 0.5903 0.0761 1.0000 Uiso R . . . . .
H351 H 0.4687 0.9349 0.6559 0.0988 1.0000 Uiso R . . . . .
H352 H 0.3959 1.0299 0.6128 0.0985 1.0000 Uiso R . . . . .
H363 H 0.4068 0.9840 0.7252 0.1424 1.0000 Uiso R . . . . .
H362 H 0.4948 1.0325 0.7649 0.1420 1.0000 Uiso R . . . . .
H361 H 0.4249 1.1267 0.7192 0.1427 1.0000 Uiso R . . . . .
H382 H 0.8418 1.2449 0.9593 0.0641 1.0000 Uiso R . . . . .
H381 H 0.7808 1.3294 0.8893 0.0637 1.0000 Uiso R . . . . .
H391 H 0.9115 1.2077 0.8983 0.0739 1.0000 Uiso R . . . . .
H392 H 0.8492 1.2647 0.8235 0.0742 1.0000 Uiso R . . . . .
H403 H 0.9482 1.4072 0.8813 0.1080 1.0000 Uiso R . . . . .
H402 H 0.9387 1.3980 0.9559 0.1079 1.0000 Uiso R . . . . .
H401 H 0.8722 1.4587 0.8814 0.1082 1.0000 Uiso R . . . . .
H422 H 0.7229 0.7716 0.9477 0.0910 0.6976 Uiso R . . 2 1 .
H421 H 0.7003 0.6724 0.8815 0.0908 0.6976 Uiso R . . 2 1 .
H431 H 0.5989 0.8675 0.8768 0.1090 0.6976 Uiso R . . 2 1 .
H432 H 0.5895 0.7236 0.8960 0.1087 0.6976 Uiso R . . 2 1 .
H443 H 0.5040 0.7703 0.7755 0.1341 0.6976 Uiso R . . 2 1 .
H442 H 0.5716 0.8194 0.7605 0.1345 0.6976 Uiso R . . 2 1 .
H441 H 0.5678 0.6775 0.7758 0.1346 0.6976 Uiso R . . 2 1 .
H1422 H 0.6974 0.7313 0.9198 0.1002 0.3024 Uiso R . . 2 2 .
H1421 H 0.6874 0.6659 0.8454 0.0999 0.3024 Uiso R . . 2 2 .
H1431 H 0.5892 0.8579 0.8460 0.1091 0.3024 Uiso R . . 2 2 .
H1432 H 0.5945 0.8273 0.7740 0.1090 0.3024 Uiso R . . 2 2 .
H1443 H 0.5006 0.7127 0.8065 0.1362 0.3024 Uiso R . . 2 2 .
H1442 H 0.5752 0.6370 0.8584 0.1360 0.3024 Uiso R . . 2 2 .
H1441 H 0.5456 0.6411 0.7710 0.1363 0.3024 Uiso R . . 2 2 .
H461 H 0.4140 0.7464 0.5556 0.0599 1.0000 Uiso R . . . . .
H471 H 0.3066 0.6186 0.5036 0.0654 1.0000 Uiso R . . . . .
H491 H 0.4455 0.3239 0.5499 0.0574 1.0000 Uiso R . . . . .
H501 H 0.5524 0.4515 0.6017 0.0557 1.0000 Uiso R . . . . .
H1321 H 0.9438 1.1009 0.7504 0.1187 0.3935 Uiso R . . 1 2 .
H1322 H 0.8629 1.1035 0.7438 0.1187 0.3935 Uiso R . . 1 2 .
H1323 H 0.8734 1.1183 0.6732 0.1187 0.3935 Uiso R . . 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.75(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
C1 . S2 . 1.771(3) yes
C1 . C24 . 1.388(4) yes
C1 . C28 . 1.394(4) yes
S2 . C3 . 1.769(3) yes
C3 . C4 . 1.391(4) yes
C3 . C25 . 1.401(3) yes
C4 . C5 . 1.393(3) yes
C4 . H41 . 0.951 no
C5 . C6 . 1.399(3) yes
C5 . C45 . 1.482(3) yes
C6 . C7 . 1.391(4) yes
C6 . H61 . 0.979 no
C7 . S8 . 1.771(2) yes
C7 . C25 . 1.398(3) yes
S8 . C9 . 1.770(3) yes
C9 . C10 . 1.389(4) yes
C9 . C26 . 1.396(4) yes
C10 . C11 . 1.388(4) yes
C10 . H101 . 0.974 no
C11 . C12 . 1.362(5) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.396(4) yes
C12 . H121 . 0.962 no
C13 . S14 . 1.770(3) yes
C13 . C26 . 1.399(3) yes
S14 . C15 . 1.762(3) yes
C15 . C16 . 1.401(4) yes
C15 . C27 . 1.394(4) yes
C16 . C17 . 1.375(5) yes
C16 . H161 . 0.967 no
C17 . C18 . 1.373(5) yes
C17 . H171 . 0.967 no
C18 . C19 . 1.393(4) yes
C18 . H181 . 0.947 no
C19 . S20 . 1.763(3) yes
C19 . C27 . 1.393(4) yes
S20 . C21 . 1.765(3) yes
C21 . C22 . 1.387(4) yes
C21 . C28 . 1.402(4) yes
C22 . C23 . 1.377(4) yes
C22 . H221 . 0.963 no
C23 . C24 . 1.382(4) yes
C23 . H231 . 0.959 no
C24 . H241 . 0.966 no
C25 . O29 . 1.380(3) yes
C26 . O33 . 1.376(3) yes
C27 . O37 . 1.380(3) yes
C28 . O41 . 1.374(3) yes
O29 . C30 . 1.453(4) yes
O29 . C130 . 1.451(5) yes
C30 . C31 . 1.527(5) yes
C30 . H302 . 0.989 no
C30 . H301 . 1.006 no
C31 . C32 . 1.515(5) yes
C31 . H311 . 1.013 no
C31 . H312 . 0.991 no
C32 . H323 . 0.958 no
C32 . H322 . 0.958 no
C32 . H321 . 0.959 no
C130 . C131 . 1.526(5) yes
C130 . H1302 . 0.987 no
C130 . H1301 . 0.999 no
C131 . C132 . 1.529(5) yes
C131 . H1311 . 0.976 no
C131 . H1312 . 1.000 no
C132 . H1321 . 0.950 no
C132 . H1322 . 0.950 no
C132 . H1323 . 0.950 no
O33 . C34 . 1.449(3) yes
C34 . C35 . 1.509(4) yes
C34 . H342 . 1.002 no
C34 . H341 . 1.006 no
C35 . C36 . 1.495(6) yes
C35 . H351 . 1.006 no
C35 . H352 . 1.001 no
C36 . H363 . 0.982 no
C36 . H362 . 0.980 no
C36 . H361 . 0.983 no
O37 . C38 . 1.443(3) yes
C38 . C39 . 1.512(4) yes
C38 . H382 . 1.002 no
C38 . H381 . 1.014 no
C39 . C40 . 1.514(5) yes
C39 . H391 . 0.964 no
C39 . H392 . 0.971 no
C40 . H403 . 0.988 no
C40 . H402 . 0.984 no
C40 . H401 . 0.988 no
O41 . C42 . 1.463(4) yes
O41 . C142 . 1.419(5) yes
C42 . C43 . 1.542(4) yes
C42 . H422 . 0.995 no
C42 . H421 . 0.998 no
C43 . C44 . 1.522(4) yes
C43 . H431 . 1.003 no
C43 . H432 . 1.003 no
C44 . H443 . 0.972 no
C44 . H442 . 0.975 no
C44 . H441 . 0.965 no
C142 . C143 . 1.515(5) yes
C142 . H1422 . 0.980 no
C142 . H1421 . 0.982 no
C143 . C144 . 1.529(5) yes
C143 . H1431 . 0.965 no
C143 . H1432 . 0.961 no
C144 . H1443 . 0.970 no
C144 . H1442 . 0.970 no
C144 . H1441 . 0.970 no
C45 . C46 . 1.396(3) yes
C45 . C50 . 1.396(3) yes
C46 . C47 . 1.383(4) yes
C46 . H461 . 0.956 no
C47 . C48 . 1.381(4) yes
C47 . H471 . 0.960 no
C48 . C49 . 1.380(4) yes
C48 . N51 . 1.472(4) yes
C49 . C50 . 1.383(4) yes
C49 . H491 . 0.961 no
C50 . H501 . 0.965 no
N51 . O52 . 1.210(4) yes
N51 . O53 . 1.218(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C24 . 114.4(2) yes
S2 . C1 . C28 . 124.5(2) yes
C24 . C1 . C28 . 120.5(2) yes
C1 . S2 . C3 . 110.09(12) yes
S2 . C3 . C4 . 115.32(18) yes
S2 . C3 . C25 . 123.9(2) yes
C4 . C3 . C25 . 120.3(2) yes
C3 . C4 . C5 . 121.8(2) yes
C3 . C4 . H41 . 118.8 no
C5 . C4 . H41 . 119.5 no
C4 . C5 . C6 . 117.8(2) yes
C4 . C5 . C45 . 120.7(2) yes
C6 . C5 . C45 . 121.5(2) yes
C5 . C6 . C7 . 120.9(2) yes
C5 . C6 . H61 . 118.7 no
C7 . C6 . H61 . 120.3 no
C6 . C7 . S8 . 116.39(18) yes
C6 . C7 . C25 . 121.1(2) yes
S8 . C7 . C25 . 121.9(2) yes
C7 . S8 . C9 . 106.79(11) yes
S8 . C9 . C10 . 115.5(2) yes
S8 . C9 . C26 . 123.93(19) yes
C10 . C9 . C26 . 120.1(2) yes
C9 . C10 . C11 . 120.4(3) yes
C9 . C10 . H101 . 119.8 no
C11 . C10 . H101 . 119.8 no
C10 . C11 . C12 . 119.7(3) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 120.1 no
C11 . C12 . C13 . 121.2(3) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 118.8 no
C12 . C13 . S14 . 117.2(2) yes
C12 . C13 . C26 . 119.6(3) yes
S14 . C13 . C26 . 122.7(2) yes
C13 . S14 . C15 . 107.77(12) yes
S14 . C15 . C16 . 114.3(2) yes
S14 . C15 . C27 . 125.7(2) yes
C16 . C15 . C27 . 119.5(3) yes
C15 . C16 . C17 . 120.7(3) yes
C15 . C16 . H161 . 119.3 no
C17 . C16 . H161 . 120.0 no
C16 . C17 . C18 . 119.7(3) yes
C16 . C17 . H171 . 118.8 no
C18 . C17 . H171 . 121.5 no
C17 . C18 . C19 . 120.7(3) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . S20 . 115.5(2) yes
C18 . C19 . C27 . 119.9(3) yes
S20 . C19 . C27 . 123.6(2) yes
C19 . S20 . C21 . 110.05(13) yes
S20 . C21 . C22 . 113.5(2) yes
S20 . C21 . C28 . 126.3(2) yes
C22 . C21 . C28 . 119.6(3) yes
C21 . C22 . C23 . 120.9(2) yes
C21 . C22 . H221 . 118.7 no
C23 . C22 . H221 . 120.3 no
C22 . C23 . C24 . 120.0(3) yes
C22 . C23 . H231 . 120.9 no
C24 . C23 . H231 . 119.2 no
C1 . C24 . C23 . 120.0(3) yes
C1 . C24 . H241 . 119.9 no
C23 . C24 . H241 . 120.1 no
C3 . C25 . C7 . 118.2(2) yes
C3 . C25 . O29 . 121.0(2) yes
C7 . C25 . O29 . 120.9(2) yes
C13 . C26 . C9 . 119.0(2) yes
C13 . C26 . O33 . 120.1(2) yes
C9 . C26 . O33 . 121.0(2) yes
C15 . C27 . C19 . 119.3(3) yes
C15 . C27 . O37 . 121.6(2) yes
C19 . C27 . O37 . 119.1(2) yes
C21 . C28 . C1 . 119.0(2) yes
C21 . C28 . O41 . 120.2(2) yes
C1 . C28 . O41 . 120.8(2) yes
C25 . O29 . C30 . 116.3(3) yes
C25 . O29 . C130 . 113.4(4) yes
O29 . C30 . C31 . 110.0(5) yes
O29 . C30 . H302 . 110.5 no
C31 . C30 . H302 . 111.9 no
O29 . C30 . H301 . 107.9 no
C31 . C30 . H301 . 105.6 no
H302 . C30 . H301 . 110.7 no
C30 . C31 . C32 . 109.2(5) yes
C30 . C31 . H311 . 115.3 no
C32 . C31 . H311 . 104.8 no
C30 . C31 . H312 . 110.4 no
C32 . C31 . H312 . 107.1 no
H311 . C31 . H312 . 109.6 no
C31 . C32 . H323 . 109.3 no
C31 . C32 . H322 . 106.4 no
H323 . C32 . H322 . 111.6 no
C31 . C32 . H321 . 103.3 no
H323 . C32 . H321 . 113.2 no
H322 . C32 . H321 . 112.5 no
O29 . C130 . C131 . 110.4(6) yes
O29 . C130 . H1302 . 111.1 no
C131 . C130 . H1302 . 112.3 no
O29 . C130 . H1301 . 106.5 no
C131 . C130 . H1301 . 106.7 no
H1302 . C130 . H1301 . 109.5 no
C130 . C131 . C132 . 109.0(7) yes
C130 . C131 . H1311 . 111.0 no
C132 . C131 . H1311 . 111.5 no
C130 . C131 . H1312 . 112.0 no
C132 . C131 . H1312 . 104.5 no
H1311 . C131 . H1312 . 108.8 no
C131 . C132 . H1321 . 111.0 no
C131 . C132 . H1322 . 104.6 no
H1321 . C132 . H1322 . 109.5 no
C131 . C132 . H1323 . 112.6 no
H1321 . C132 . H1323 . 109.5 no
H1322 . C132 . H1323 . 109.5 no
C26 . O33 . C34 . 112.57(19) yes
O33 . C34 . C35 . 110.0(3) yes
O33 . C34 . H342 . 107.0 no
C35 . C34 . H342 . 108.6 no
O33 . C34 . H341 . 108.3 no
C35 . C34 . H341 . 110.2 no
H342 . C34 . H341 . 112.7 no
C34 . C35 . C36 . 113.5(3) yes
C34 . C35 . H351 . 109.0 no
C36 . C35 . H351 . 108.2 no
C34 . C35 . H352 . 109.8 no
C36 . C35 . H352 . 104.5 no
H351 . C35 . H352 . 111.9 no
C35 . C36 . H363 . 108.1 no
C35 . C36 . H362 . 106.3 no
H363 . C36 . H362 . 113.0 no
C35 . C36 . H361 . 105.0 no
H363 . C36 . H361 . 111.6 no
H362 . C36 . H361 . 112.3 no
C27 . O37 . C38 . 111.01(19) yes
O37 . C38 . C39 . 110.1(2) yes
O37 . C38 . H382 . 108.2 no
C39 . C38 . H382 . 108.8 no
O37 . C38 . H381 . 110.0 no
C39 . C38 . H381 . 109.2 no
H382 . C38 . H381 . 110.5 no
C38 . C39 . C40 . 110.2(3) yes
C38 . C39 . H391 . 108.9 no
C40 . C39 . H391 . 110.2 no
C38 . C39 . H392 . 108.7 no
C40 . C39 . H392 . 110.2 no
H391 . C39 . H392 . 108.7 no
C39 . C40 . H403 . 109.9 no
C39 . C40 . H402 . 108.5 no
H403 . C40 . H402 . 109.9 no
C39 . C40 . H401 . 108.8 no
H403 . C40 . H401 . 109.7 no
H402 . C40 . H401 . 110.1 no
C28 . O41 . C42 . 112.5(2) yes
C28 . O41 . C142 . 119.7(4) yes
O41 . C42 . C43 . 111.9(4) yes
O41 . C42 . H422 . 108.3 no
C43 . C42 . H422 . 109.5 no
O41 . C42 . H421 . 108.5 no
C43 . C42 . H421 . 109.6 no
H422 . C42 . H421 . 109.0 no
C42 . C43 . C44 . 113.4(4) yes
C42 . C43 . H431 . 110.3 no
C44 . C43 . H431 . 104.3 no
C42 . C43 . H432 . 110.7 no
C44 . C43 . H432 . 106.5 no
H431 . C43 . H432 . 111.6 no
C43 . C44 . H443 . 108.7 no
C43 . C44 . H442 . 105.7 no
H443 . C44 . H442 . 110.9 no
C43 . C44 . H441 . 106.2 no
H443 . C44 . H441 . 114.0 no
H442 . C44 . H441 . 110.9 no
O41 . C142 . C143 . 97.0(6) yes
O41 . C142 . H1422 . 110.8 no
C143 . C142 . H1422 . 116.1 no
O41 . C142 . H1421 . 112.3 no
C143 . C142 . H1421 . 111.2 no
H1422 . C142 . H1421 . 109.1 no
C142 . C143 . C144 . 103.2(7) yes
C142 . C143 . H1431 . 113.5 no
C144 . C143 . H1431 . 106.0 no
C142 . C143 . H1432 . 112.5 no
C144 . C143 . H1432 . 114.4 no
H1431 . C143 . H1432 . 107.2 no
C143 . C144 . H1443 . 112.2 no
C143 . C144 . H1442 . 108.7 no
H1443 . C144 . H1442 . 110.5 no
C143 . C144 . H1441 . 105.0 no
H1443 . C144 . H1441 . 110.4 no
H1442 . C144 . H1441 . 109.8 no
C5 . C45 . C46 . 121.6(2) yes
C5 . C45 . C50 . 120.4(2) yes
C46 . C45 . C50 . 118.0(2) yes
C45 . C46 . C47 . 121.6(3) yes
C45 . C46 . H461 . 119.3 no
C47 . C46 . H461 . 119.0 no
C46 . C47 . C48 . 118.2(3) yes
C46 . C47 . H471 . 121.8 no
C48 . C47 . H471 . 120.0 no
C47 . C48 . C49 . 122.4(3) yes
C47 . C48 . N51 . 119.3(3) yes
C49 . C48 . N51 . 118.3(3) yes
C48 . C49 . C50 . 118.5(2) yes
C48 . C49 . H491 . 120.8 no
C50 . C49 . H491 . 120.8 no
C45 . C50 . C49 . 121.4(2) yes
C45 . C50 . H501 . 119.5 no
C49 . C50 . H501 . 119.1 no
C48 . N51 . O52 . 118.3(3) yes
C48 . N51 . O53 . 118.6(3) yes
O52 . N51 . O53 . 123.2(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C32 . H322 . C144 4_565 151.1(4) 0.958 2.583 3.453(7) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 27/01/14 at 15:03:26
#
#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   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 302,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 323,X'S) H   ( 322,X'S) H   ( 321,X'S) 
RIDE C   ( 130,X'S) H   (1302,X'S) H   (1301,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) H   (1323,X'S) 
RIDE C   (  34,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 363,X'S) H   ( 362,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 382,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 403,X'S) H   ( 402,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 422,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 443,X'S) H   ( 442,X'S) H   ( 441,X'S) 
RIDE C   ( 142,X'S) H   (1422,X'S) H   (1421,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) 
RIDE C   ( 144,X'S) H   (1443,X'S) H   (1442,X'S) H   (1441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 27/01/14 at 15:03:26
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.441000 , 0.005000 = O(29) TO C(30) 
DISTANCE 1.525000 , 0.005000 = C(30) TO C(31) 
DISTANCE 1.539000 , 0.005000 = C(31) TO C(32) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(30) TO C(31) 
ANGLE 109.000000 , 1.000000 = C(30) TO C(31) TO C(32) 
DISTANCE 1.441000 , 0.005000 = O(29) TO C(130) 
DISTANCE 1.525000 , 0.005000 = C(130) TO C(131) 
DISTANCE 1.539000 , 0.005000 = C(131) TO C(132) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(130) TO C(131) 
ANGLE 109.000000 , 1.000000 = C(130) TO C(131) TO C(132) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(30) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(31) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(32) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(130) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(131) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(132) 
DISTANCE 1.441000 , 0.005000 = O(41) TO C(42) 
DISTANCE 1.525000 , 0.005000 = C(42) TO C(43) 
DISTANCE 1.539000 , 0.005000 = C(43) TO C(44) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(42) TO C(43) 
ANGLE 109.000000 , 1.000000 = C(42) TO C(43) TO C(44) 
DISTANCE 1.441000 , 0.005000 = O(41) TO C(142) 
DISTANCE 1.525000 , 0.005000 = C(142) TO C(143) 
DISTANCE 1.539000 , 0.005000 = C(143) TO C(144) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(142) TO C(143) 
ANGLE 109.000000 , 1.000000 = C(142) TO C(143) TO C(144) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(42) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(43) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(44) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(142) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(143) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(144) 
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_9
_database_code_depnum_ccdc_archive 'CCDC 1423283'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-11-10 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                   19.0018(5)
_cell_length_b                   46.9211(12)
_cell_length_c                   9.3659(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8350.5(4)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n 21 a '
_symmetry_space_group_name_Hall  'P -2ac -2n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z+1/2
-x,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            'C86 H89 N3 O12 S8'
_chemical_formula_moiety         '2(C42 H43 N O6 S4), C2 H3 N'
_chemical_compound_source        ?
_chemical_formula_weight         1613.19


_cell_measurement_reflns_used    11160
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    190

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.260
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_max          0.430

_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3400.002
_exptl_absorpt_coefficient_mu    2.477

_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  0.53
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      190
_diffrn_ambient_pressure         101
_diffrn_reflns_number            35643
_reflns_number_total             14835
_diffrn_reflns_av_R_equivalents  0.032


_diffrn_reflns_theta_min         4.654
_diffrn_reflns_theta_max         76.033
_diffrn_measured_fraction_theta_max 0.980

_diffrn_reflns_theta_full        71.471
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_reflns_limit_h_min              0
_reflns_limit_h_max              23
_reflns_limit_k_min              -57
_reflns_limit_k_max              57
_reflns_limit_l_min              0
_reflns_limit_l_max              11

_oxford_diffrn_Wilson_B_factor   5.34
_oxford_diffrn_Wilson_scale      0.23

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.26
_refine_diff_density_max         0.29

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14832
_refine_ls_number_restraints     323
_refine_ls_number_parameters     1166
_oxford_refine_ls_R_factor_ref   0.0628
_refine_ls_wR_factor_ref         0.1384
_refine_ls_goodness_of_fit_ref   0.9025
_refine_ls_shift/su_max          0.0009059
_refine_ls_shift/su_mean         0.0000451

_oxford_reflns_number_all        14835
_refine_ls_R_factor_all          0.0628
_refine_ls_wR_factor_all         0.1386

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11952
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_gt          0.1230

_refine_ls_abs_structure_Flack   0.285(19)
_refine_ls_abs_structure_details 'Flack (1983), 6181 Friedel-pairs'
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.193E+04 0.321E+04 0.193E+04 768. 162. 
;


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 0.1893(2) 0.75770(9) 0.1122(4) 0.0593 1.0000 Uani . . . . . .
S2 S 0.25493(5) 0.73717(4) 0.02200(13) 0.0676 1.0000 Uani . . . . . .
C3 C 0.2227(2) 0.70230(10) 0.0645(4) 0.0587 1.0000 Uani . . . . . .
C4 C 0.2616(2) 0.68508(9) 0.1546(5) 0.0581 1.0000 Uani . . . . . .
C5 C 0.2359(2) 0.65821(9) 0.1955(4) 0.0582 1.0000 Uani . . . . . .
C6 C 0.1690(2) 0.65021(9) 0.1481(5) 0.0628 1.0000 Uani . . . . . .
C7 C 0.1306(2) 0.66741(10) 0.0572(5) 0.0641 1.0000 Uani . . . . . .
S8 S 0.04406(6) 0.65687(4) 0.00570(15) 0.0763 1.0000 Uani . . . . . .
C9 C -0.0049(2) 0.68319(10) 0.1003(5) 0.0637 1.0000 Uani . . . . . .
C10 C 0.0081(2) 0.68717(11) 0.2458(5) 0.0717 1.0000 Uani . . . . . .
C11 C -0.0282(2) 0.70802(12) 0.3184(5) 0.0770 1.0000 Uani . . . . . .
C12 C -0.0778(2) 0.72425(11) 0.2507(5) 0.0748 1.0000 Uani . . . . . .
C13 C -0.0920(2) 0.72015(10) 0.1076(5) 0.0635 1.0000 Uani . . . . . .
S14 S -0.15711(6) 0.74147(4) 0.02083(15) 0.0742 1.0000 Uani . . . . . .
C15 C -0.1252(2) 0.77575(10) 0.0673(6) 0.0701 1.0000 Uani . . . . . .
C16 C -0.1668(3) 0.79400(12) 0.1487(6) 0.0809 1.0000 Uani . . . . . .
C17 C -0.1430(3) 0.82089(12) 0.1819(7) 0.0927 1.0000 Uani . . . . . .
C18 C -0.0759(3) 0.82888(11) 0.1447(7) 0.0869 1.0000 Uani . . . . . .
C19 C -0.0333(2) 0.81105(10) 0.0644(6) 0.0719 1.0000 Uani . . . . . .
S20 S 0.05399(6) 0.82176(4) 0.02124(16) 0.0768 1.0000 Uani . . . . . .
C21 C 0.1015(2) 0.79460(9) 0.1124(5) 0.0605 1.0000 Uani . . . . . .
C22 C 0.0870(3) 0.78882(11) 0.2533(5) 0.0722 1.0000 Uani . . . . . .
C23 C 0.1215(3) 0.76703(12) 0.3217(5) 0.0749 1.0000 Uani . . . . . .
C24 C 0.1729(2) 0.75176(10) 0.2538(5) 0.0684 1.0000 Uani . . . . . .
C25 C 0.1574(2) 0.69353(10) 0.0123(4) 0.0593 1.0000 Uani . . . . . .
C26 C -0.0559(2) 0.69930(10) 0.0301(4) 0.0580 1.0000 Uani . . . . . .
C27 C -0.0583(2) 0.78442(10) 0.0204(5) 0.0627 1.0000 Uani . . . . . .
C28 C 0.1533(2) 0.77934(9) 0.0399(4) 0.0555 1.0000 Uani . . . . . .
O29 O 0.11939(16) 0.71066(7) -0.0765(3) 0.0731 1.0000 Uani D U . . . .
C30 C 0.1474(4) 0.71444(16) -0.2204(6) 0.0820 0.6102 Uani D U . 1 1 .
C31 C 0.1226(5) 0.68995(19) -0.3110(8) 0.0967 0.6102 Uani D U . 1 1 .
C32 C 0.1463(7) 0.6958(3) -0.4652(8) 0.0904 0.6102 Uani D U . 1 1 .
C230 C 0.1058(5) 0.6994(3) -0.2187(7) 0.0781 0.3898 Uani D U . 1 2 .
C231 C 0.1676(5) 0.7066(3) -0.3124(11) 0.0820 0.3898 Uani D U . 1 2 .
C232 C 0.1614(10) 0.6893(4) -0.4510(15) 0.0986 0.3898 Uani D U . 1 2 .
O33 O -0.06715(15) 0.69615(7) -0.1120(3) 0.0654 1.0000 Uani . . . . . .
C34 C -0.1185(3) 0.67463(12) -0.1442(5) 0.0859 1.0000 Uani . . . . . .
C35 C -0.1348(3) 0.67400(14) -0.2980(6) 0.0931 1.0000 Uani . . . . . .
C36 C -0.1866(4) 0.65020(13) -0.3307(6) 0.1020 1.0000 Uani . . . . . .
O37 O -0.01798(15) 0.76613(7) -0.0549(3) 0.0731 1.0000 Uani D U . . . .
C38 C -0.0051(3) 0.77324(19) -0.2044(5) 0.0890 0.8138 Uani D U . 2 1 .
C39 C -0.0715(3) 0.7714(2) -0.2912(6) 0.0975 0.8138 Uani D U . 2 1 .
C40 C -0.0569(4) 0.77810(16) -0.4487(5) 0.0942 0.8138 Uani D U . 2 1 .
C238 C -0.0282(16) 0.7597(3) -0.2057(8) 0.0786 0.1862 Uani D U . 2 2 .
C239 C -0.0437(15) 0.7868(4) -0.2855(9) 0.0854 0.1862 Uani D U . 2 2 .
C240 C -0.0259(4) 0.78354(16) -0.4452(5) 0.0878 0.1862 Uani D U . 2 2 .
O41 O 0.16670(15) 0.78423(7) -0.1014(3) 0.0673 1.0000 Uani D U . . . .
C42 C 0.2237(3) 0.80432(13) -0.1267(5) 0.0865 0.8168 Uani D U . 3 1 .
C43 C 0.2398(3) 0.80454(16) -0.2841(6) 0.0883 0.8168 Uani D U . 3 1 .
C44 C 0.1779(4) 0.8179(2) -0.3653(9) 0.1134 0.8168 Uani D U . 3 1 .
C242 C 0.2298(3) 0.80128(13) -0.1238(5) 0.0705 0.1832 Uani D U . 3 2 .
C243 C 0.2178(12) 0.8189(3) -0.2558(16) 0.0807 0.1832 Uani D U . 3 2 .
C244 C 0.1952(17) 0.7991(6) -0.3791(18) 0.0836 0.1832 Uani D U . 3 2 .
C45 C 0.2762(2) 0.63958(9) 0.2932(4) 0.0602 1.0000 Uani . . . . . .
C46 C 0.2423(3) 0.62355(11) 0.3984(5) 0.0738 1.0000 Uani . . . . . .
C47 C 0.2792(3) 0.60634(11) 0.4899(5) 0.0782 1.0000 Uani . . . . . .
C48 C 0.3500(3) 0.60503(10) 0.4767(5) 0.0774 1.0000 Uani . . . . . .
C49 C 0.3870(3) 0.62000(10) 0.3750(5) 0.0733 1.0000 Uani . . . . . .
C50 C 0.3491(2) 0.63782(10) 0.2831(4) 0.0630 1.0000 Uani . . . . . .
N51 N 0.3896(4) 0.58684(11) 0.5780(6) 0.1055 1.0000 Uani . . . . . .
O52 O 0.3566(3) 0.57377(11) 0.6684(5) 0.1316 1.0000 Uani . . . . . .
O53 O 0.4541(4) 0.58580(12) 0.5613(6) 0.1334 1.0000 Uani . . . . . .
C101 C 0.6174(2) 0.50719(9) 0.1151(5) 0.0597 1.0000 Uani . . . . . .
S102 S 0.66486(6) 0.53400(4) 0.02119(14) 0.0707 1.0000 Uani . . . . . .
C103 C 0.7517(2) 0.52338(9) 0.0696(5) 0.0600 1.0000 Uani . . . . . .
C104 C 0.7918(2) 0.54031(9) 0.1582(4) 0.0578 1.0000 Uani . . . . . .
C105 C 0.8596(2) 0.53265(9) 0.1969(4) 0.0570 1.0000 Uani . . . . . .
C106 C 0.8850(2) 0.50639(10) 0.1515(4) 0.0607 1.0000 Uani . . . . . .
C107 C 0.8452(2) 0.48884(10) 0.0651(5) 0.0617 1.0000 Uani . . . . . .
S108 S 0.87686(6) 0.45421(4) 0.02155(13) 0.0716 1.0000 Uani . . . . . .
C109 C 0.8122(2) 0.43373(9) 0.1134(5) 0.0621 1.0000 Uani . . . . . .
C110 C 0.7964(2) 0.43978(11) 0.2536(5) 0.0724 1.0000 Uani . . . . . .
C111 C 0.7461(3) 0.42423(12) 0.3274(5) 0.0776 1.0000 Uani . . . . . .
C112 C 0.7110(3) 0.40239(11) 0.2582(5) 0.0759 1.0000 Uani . . . . . .
C113 C 0.7264(2) 0.39613(9) 0.1156(5) 0.0668 1.0000 Uani . . . . . .
S114 S 0.67853(7) 0.36871(4) 0.02766(18) 0.0847 1.0000 Uani . . . . . .
C115 C 0.5912(2) 0.37883(11) 0.0724(6) 0.0751 1.0000 Uani . . . . . .
C116 C 0.5495(3) 0.36079(11) 0.1517(7) 0.0904 1.0000 Uani . . . . . .
C117 C 0.4813(3) 0.36889(12) 0.1900(7) 0.0888 1.0000 Uani . . . . . .
C118 C 0.4570(3) 0.39573(12) 0.1531(6) 0.0821 1.0000 Uani . . . . . .
C119 C 0.4986(2) 0.41403(10) 0.0727(5) 0.0709 1.0000 Uani . . . . . .
S120 S 0.46625(6) 0.44854(4) 0.03037(15) 0.0756 1.0000 Uani . . . . . .
C121 C 0.5307(2) 0.46966(10) 0.1175(5) 0.0619 1.0000 Uani . . . . . .
C122 C 0.5469(2) 0.46434(11) 0.2595(5) 0.0704 1.0000 Uani . . . . . .
C123 C 0.5986(3) 0.48007(12) 0.3272(5) 0.0756 1.0000 Uani . . . . . .
C124 C 0.6329(2) 0.50160(11) 0.2566(5) 0.0709 1.0000 Uani . . . . . .
C125 C 0.7793(2) 0.49747(10) 0.0169(4) 0.0623 1.0000 Uani . . . . . .
C126 C 0.7779(2) 0.41146(10) 0.0429(4) 0.0588 1.0000 Uani . . . . . .
C127 C 0.5648(2) 0.40562(10) 0.0301(5) 0.0694 1.0000 Uani . . . . . .
C128 C 0.56583(19) 0.49133(10) 0.0444(4) 0.0558 1.0000 Uani . . . . . .
O129 O 0.73954(16) 0.48070(8) -0.0686(3) 0.0749 1.0000 Uani D U . . . .
C130 C 0.7650(5) 0.47679(16) -0.2146(6) 0.0921 0.6677 Uani D U . 4 1 .
C131 C 0.7546(6) 0.50388(18) -0.2979(8) 0.1076 0.6677 Uani D U . 4 1 .
C132 C 0.7823(6) 0.4999(3) -0.4503(8) 0.0942 0.6677 Uani D U . 4 1 .
C330 C 0.7247(6) 0.4904(4) -0.2129(8) 0.0744 0.3323 Uani D U . 4 2 .
C331 C 0.7892(7) 0.4871(5) -0.3040(13) 0.0930 0.3323 Uani D U . 4 2 .
C332 C 0.7660(11) 0.4933(6) -0.4582(13) 0.0869 0.3323 Uani D U . 4 2 .
O133 O 0.79037(15) 0.40626(7) -0.0978(3) 0.0691 1.0000 Uani D U . . . .
C134 C 0.8472(4) 0.38593(18) -0.1184(7) 0.0845 0.7591 Uani D U . 5 1 .
C135 C 0.8659(4) 0.3868(2) -0.2747(8) 0.0941 0.7591 Uani D U . 5 1 .
C136 C 0.8057(4) 0.3731(2) -0.3589(9) 0.1164 0.7591 Uani D U . 5 1 .
C334 C 0.8539(8) 0.3921(7) -0.149(2) 0.0777 0.2409 Uani D U . 5 2 .
C335 C 0.8420(10) 0.3831(6) -0.3012(19) 0.0799 0.2409 Uani D U . 5 2 .
C336 C 0.9004(12) 0.3621(5) -0.346(2) 0.0975 0.2409 Uani D U . 5 2 .
O137 O 0.60618(17) 0.42395(8) -0.0468(4) 0.0787 1.0000 Uani D U . . . .
C138 C 0.6208(4) 0.4168(2) -0.1958(6) 0.0978 0.6822 Uani D U . 6 1 .
C139 C 0.5556(4) 0.4169(2) -0.2858(7) 0.0959 0.6822 Uani D U . 6 1 .
C140 C 0.5787(6) 0.4115(3) -0.4405(8) 0.1021 0.6822 Uani D U . 6 1 .
C338 C 0.5898(10) 0.4315(2) -0.1931(8) 0.0762 0.3178 Uani D U . 6 2 .
C339 C 0.5947(10) 0.4055(3) -0.2858(14) 0.0946 0.3178 Uani D U . 6 2 .
C340 C 0.5558(10) 0.4116(6) -0.4269(15) 0.0853 0.3178 Uani D U . 6 2 .
O141 O 0.55264(13) 0.49568(7) -0.0972(3) 0.0639 1.0000 Uani D U . . . .
C142 C 0.4932(3) 0.51414(16) -0.1286(6) 0.0756 0.7873 Uani D U . 7 1 .
C143 C 0.4770(3) 0.51118(16) -0.2846(6) 0.0887 0.7873 Uani D U . 7 1 .
C144 C 0.5396(4) 0.5242(2) -0.3675(8) 0.1117 0.7873 Uani D U . 7 1 .
C342 C 0.4827(6) 0.5077(6) -0.119(2) 0.0625 0.2127 Uani D U . 7 2 .
C343 C 0.4846(13) 0.5261(4) -0.2500(19) 0.0834 0.2127 Uani D U . 7 2 .
C344 C 0.5155(13) 0.5087(5) -0.375(2) 0.0702 0.2127 Uani D U . 7 2 .
C145 C 0.9027(2) 0.55178(9) 0.2881(4) 0.0583 1.0000 Uani . . . . . .
C146 C 0.9751(2) 0.55556(10) 0.2609(5) 0.0634 1.0000 Uani . . . . . .
C147 C 1.0140(2) 0.57422(11) 0.3420(5) 0.0732 1.0000 Uani . . . . . .
C148 C 0.9816(2) 0.58925(10) 0.4503(5) 0.0698 1.0000 Uani . . . . . .
C149 C 0.9109(3) 0.58563(11) 0.4816(5) 0.0748 1.0000 Uani . . . . . .
C150 C 0.8719(2) 0.56715(10) 0.3983(5) 0.0639 1.0000 Uani . . . . . .
N151 N 1.0224(3) 0.60947(13) 0.5346(6) 0.1027 1.0000 Uani . . . . . .
O152 O 1.0840(3) 0.61262(15) 0.5079(7) 0.1568 1.0000 Uani . . . . . .
O153 O 0.9943(3) 0.62197(13) 0.6314(6) 0.1444 1.0000 Uani . . . . . .
C701 C 0.6428(6) 0.5926(3) 0.6681(10) 0.1629 1.0000 Uani . . . . . .
C702 C 0.6639(4) 0.58192(19) 0.5305(11) 0.1189 1.0000 Uani . . . . . .
N703 N 0.6759(5) 0.57356(19) 0.4215(11) 0.1689 1.0000 Uani . . . . . .
H41 H 0.3060 0.6913 0.1892 0.0697 1.0000 Uiso R . . . . .
H61 H 0.1499 0.6325 0.1778 0.0756 1.0000 Uiso R . . . . .
H101 H 0.0428 0.6760 0.2930 0.0867 1.0000 Uiso R . . . . .
H111 H -0.0189 0.7110 0.4170 0.0960 1.0000 Uiso R . . . . .
H121 H -0.1026 0.7385 0.3023 0.0899 1.0000 Uiso R . . . . .
H161 H -0.2121 0.7879 0.1790 0.0941 1.0000 Uiso R . . . . .
H171 H -0.1729 0.8337 0.2318 0.1086 1.0000 Uiso R . . . . .
H181 H -0.0576 0.8467 0.1759 0.1027 1.0000 Uiso R . . . . .
H221 H 0.0528 0.7998 0.3031 0.0886 1.0000 Uiso R . . . . .
H231 H 0.1107 0.7627 0.4183 0.0892 1.0000 Uiso R . . . . .
H241 H 0.1968 0.7368 0.3022 0.0843 1.0000 Uiso R . . . . .
H301 H 0.1281 0.7314 -0.2596 0.1029 0.6102 Uiso R . . 1 1 .
H302 H 0.1973 0.7157 -0.2196 0.1029 0.6102 Uiso R . . 1 1 .
H311 H 0.0731 0.6875 -0.3025 0.1176 0.6102 Uiso R . . 1 1 .
H312 H 0.1458 0.6733 -0.2771 0.1176 0.6102 Uiso R . . 1 1 .
H321 H 0.1319 0.6798 -0.5205 0.1159 0.6102 Uiso R . . 1 1 .
H322 H 0.1231 0.7124 -0.4988 0.1159 0.6102 Uiso R . . 1 1 .
H323 H 0.1958 0.6982 -0.4734 0.1159 0.6102 Uiso R . . 1 1 .
H2301 H 0.0659 0.7088 -0.2580 0.0962 0.3898 Uiso R . . 1 2 .
H2302 H 0.0977 0.6794 -0.2169 0.0962 0.3898 Uiso R . . 1 2 .
H2311 H 0.1708 0.7267 -0.3262 0.0992 0.3898 Uiso R . . 1 2 .
H2312 H 0.2081 0.7001 -0.2627 0.0992 0.3898 Uiso R . . 1 2 .
H2321 H 0.2024 0.6936 -0.5047 0.0923 0.3898 Uiso R . . 1 2 .
H2322 H 0.1210 0.6958 -0.5011 0.0923 0.3898 Uiso R . . 1 2 .
H2323 H 0.1583 0.6692 -0.4376 0.0923 0.3898 Uiso R . . 1 2 .
H341 H -0.1606 0.6787 -0.0932 0.1116 1.0000 Uiso R . . . . .
H342 H -0.1011 0.6565 -0.1163 0.1116 1.0000 Uiso R . . . . .
H351 H -0.1540 0.6918 -0.3258 0.1104 1.0000 Uiso R . . . . .
H352 H -0.0926 0.6706 -0.3496 0.1104 1.0000 Uiso R . . . . .
H361 H -0.1971 0.6497 -0.4299 0.1339 1.0000 Uiso R . . . . .
H362 H -0.2286 0.6537 -0.2784 0.1339 1.0000 Uiso R . . . . .
H363 H -0.1671 0.6325 -0.3022 0.1339 1.0000 Uiso R . . . . .
H381 H 0.0123 0.7922 -0.2093 0.1084 0.8138 Uiso R . . 2 1 .
H382 H 0.0289 0.7605 -0.2426 0.1084 0.8138 Uiso R . . 2 1 .
H391 H -0.1050 0.7845 -0.2545 0.1238 0.8138 Uiso R . . 2 1 .
H392 H -0.0897 0.7526 -0.2836 0.1238 0.8138 Uiso R . . 2 1 .
H401 H -0.0995 0.7766 -0.5011 0.1177 0.8138 Uiso R . . 2 1 .
H402 H -0.0389 0.7969 -0.4567 0.1177 0.8138 Uiso R . . 2 1 .
H403 H -0.0235 0.7650 -0.4859 0.1177 0.8138 Uiso R . . 2 1 .
H2381 H -0.0732 0.7513 -0.2201 0.0843 0.1862 Uiso R . . 2 2 .
H2382 H 0.0072 0.7472 -0.2410 0.0843 0.1862 Uiso R . . 2 2 .
H2391 H -0.0831 0.7981 -0.2598 0.0967 0.1862 Uiso R . . 2 2 .
H2392 H -0.0016 0.7964 -0.2593 0.0967 0.1862 Uiso R . . 2 2 .
H2401 H -0.0234 0.8013 -0.4936 0.0937 0.1862 Uiso R . . 2 2 .
H2402 H -0.0680 0.7739 -0.4713 0.0937 0.1862 Uiso R . . 2 2 .
H2403 H 0.0135 0.7722 -0.4707 0.0937 0.1862 Uiso R . . 2 2 .
H421 H 0.2137 0.8230 -0.0929 0.0944 0.8168 Uiso R . . 3 1 .
H422 H 0.2638 0.7970 -0.0784 0.0944 0.8168 Uiso R . . 3 1 .
H431 H 0.2817 0.8150 -0.3018 0.1114 0.8168 Uiso R . . 3 1 .
H432 H 0.2453 0.7856 -0.3185 0.1114 0.8168 Uiso R . . 3 1 .
H441 H 0.1873 0.8182 -0.4649 0.1344 0.8168 Uiso R . . 3 1 .
H442 H 0.1723 0.8368 -0.3314 0.1344 0.8168 Uiso R . . 3 1 .
H443 H 0.1359 0.8074 -0.3481 0.1344 0.8168 Uiso R . . 3 1 .
H2421 H 0.2064 0.8168 -0.0796 0.0861 0.1832 Uiso R . . 3 2 .
H2422 H 0.2736 0.7981 -0.0777 0.0861 0.1832 Uiso R . . 3 2 .
H2431 H 0.2582 0.8307 -0.2669 0.0878 0.1832 Uiso R . . 3 2 .
H2432 H 0.1779 0.8284 -0.2943 0.0878 0.1832 Uiso R . . 3 2 .
H2441 H 0.2027 0.8025 -0.4779 0.0956 0.1832 Uiso R . . 3 2 .
H2442 H 0.2350 0.7898 -0.3399 0.0956 0.1832 Uiso R . . 3 2 .
H2443 H 0.1547 0.7875 -0.3673 0.0956 0.1832 Uiso R . . 3 2 .
H461 H 0.1924 0.6242 0.4054 0.0949 1.0000 Uiso R . . . . .
H471 H 0.2561 0.5957 0.5626 0.0898 1.0000 Uiso R . . . . .
H491 H 0.4367 0.6182 0.3671 0.0921 1.0000 Uiso R . . . . .
H501 H 0.3728 0.6489 0.2131 0.0787 1.0000 Uiso R . . . . .
H1041 H 0.7720 0.5573 0.1961 0.0729 1.0000 Uiso R . . . . .
H1061 H 0.9302 0.5002 0.1815 0.0750 1.0000 Uiso R . . . . .
H1101 H 0.8208 0.4547 0.3009 0.0907 1.0000 Uiso R . . . . .
H1111 H 0.7347 0.4288 0.4235 0.0985 1.0000 Uiso R . . . . .
H1121 H 0.6766 0.3913 0.3067 0.0957 1.0000 Uiso R . . . . .
H1161 H 0.5674 0.3429 0.1820 0.1102 1.0000 Uiso R . . . . .
H1171 H 0.4516 0.3559 0.2393 0.1095 1.0000 Uiso R . . . . .
H1181 H 0.4121 0.4018 0.1856 0.1010 1.0000 Uiso R . . . . .
H1221 H 0.5236 0.4495 0.3098 0.0867 1.0000 Uiso R . . . . .
H1231 H 0.6093 0.4764 0.4246 0.0910 1.0000 Uiso R . . . . .
H1241 H 0.6676 0.5127 0.3043 0.0873 1.0000 Uiso R . . . . .
H1301 H 0.8143 0.4735 -0.2123 0.1110 0.6677 Uiso R . . 4 1 .
H1302 H 0.7422 0.4612 -0.2596 0.1110 0.6677 Uiso R . . 4 1 .
H1311 H 0.7763 0.5194 -0.2499 0.1298 0.6677 Uiso R . . 4 1 .
H1312 H 0.7051 0.5068 -0.3007 0.1298 0.6677 Uiso R . . 4 1 .
H1321 H 0.7721 0.5172 -0.4993 0.1207 0.6677 Uiso R . . 4 1 .
H1322 H 0.8318 0.4971 -0.4478 0.1207 0.6677 Uiso R . . 4 1 .
H1323 H 0.7606 0.4844 -0.4987 0.1207 0.6677 Uiso R . . 4 1 .
H3301 H 0.7134 0.5101 -0.2149 0.0920 0.3323 Uiso R . . 4 2 .
H3302 H 0.6863 0.4797 -0.2498 0.0920 0.3323 Uiso R . . 4 2 .
H3311 H 0.8269 0.4985 -0.2701 0.1129 0.3323 Uiso R . . 4 2 .
H3312 H 0.8018 0.4675 -0.2977 0.1129 0.3323 Uiso R . . 4 2 .
H3321 H 0.8063 0.4900 -0.5159 0.1033 0.3323 Uiso R . . 4 2 .
H3322 H 0.7532 0.5128 -0.4636 0.1033 0.3323 Uiso R . . 4 2 .
H3323 H 0.7281 0.4819 -0.4912 0.1033 0.3323 Uiso R . . 4 2 .
H1341 H 0.8869 0.3916 -0.0638 0.1043 0.7591 Uiso R . . 5 1 .
H1342 H 0.8334 0.3672 -0.0912 0.1043 0.7591 Uiso R . . 5 1 .
H1351 H 0.8722 0.4060 -0.3045 0.1293 0.7591 Uiso R . . 5 1 .
H1352 H 0.9078 0.3763 -0.2922 0.1293 0.7591 Uiso R . . 5 1 .
H1361 H 0.8156 0.3734 -0.4583 0.1482 0.7591 Uiso R . . 5 1 .
H1362 H 0.7639 0.3836 -0.3408 0.1482 0.7591 Uiso R . . 5 1 .
H1363 H 0.7994 0.3539 -0.3286 0.1482 0.7591 Uiso R . . 5 1 .
H3341 H 0.8902 0.4060 -0.1433 0.0894 0.2409 Uiso R . . 5 2 .
H3342 H 0.8665 0.3759 -0.0936 0.0894 0.2409 Uiso R . . 5 2 .
H3351 H 0.8414 0.3995 -0.3608 0.0828 0.2409 Uiso R . . 5 2 .
H3352 H 0.7988 0.3731 -0.3107 0.0828 0.2409 Uiso R . . 5 2 .
H3361 H 0.8950 0.3562 -0.4420 0.0919 0.2409 Uiso R . . 5 2 .
H3362 H 0.9434 0.3722 -0.3352 0.0919 0.2409 Uiso R . . 5 2 .
H3363 H 0.9008 0.3458 -0.2852 0.0919 0.2409 Uiso R . . 5 2 .
H1381 H 0.6524 0.4306 -0.2329 0.1272 0.6822 Uiso R . . 6 1 .
H1382 H 0.6418 0.3984 -0.2012 0.1272 0.6822 Uiso R . . 6 1 .
H1391 H 0.5323 0.4347 -0.2762 0.1239 0.6822 Uiso R . . 6 1 .
H1392 H 0.5251 0.4021 -0.2554 0.1239 0.6822 Uiso R . . 6 1 .
H1401 H 0.5382 0.4115 -0.4999 0.1229 0.6822 Uiso R . . 6 1 .
H1402 H 0.6095 0.4264 -0.4694 0.1229 0.6822 Uiso R . . 6 1 .
H1403 H 0.6022 0.3937 -0.4486 0.1229 0.6822 Uiso R . . 6 1 .
H3381 H 0.6269 0.4428 -0.2309 0.0892 0.3178 Uiso R . . 6 2 .
H3382 H 0.5470 0.4419 -0.1975 0.0892 0.3178 Uiso R . . 6 2 .
H3391 H 0.6399 0.3971 -0.2974 0.1115 0.3178 Uiso R . . 6 2 .
H3392 H 0.5648 0.3926 -0.2365 0.1115 0.3178 Uiso R . . 6 2 .
H3401 H 0.5515 0.3945 -0.4803 0.0982 0.3178 Uiso R . . 6 2 .
H3402 H 0.5857 0.4245 -0.4762 0.0982 0.3178 Uiso R . . 6 2 .
H3403 H 0.5106 0.4200 -0.4153 0.0982 0.3178 Uiso R . . 6 2 .
H1421 H 0.5050 0.5335 -0.1109 0.0969 0.7873 Uiso R . . 7 1 .
H1422 H 0.4544 0.5088 -0.0703 0.0969 0.7873 Uiso R . . 7 1 .
H1431 H 0.4356 0.5216 -0.3076 0.1147 0.7873 Uiso R . . 7 1 .
H1432 H 0.4699 0.4916 -0.3052 0.1147 0.7873 Uiso R . . 7 1 .
H1441 H 0.5307 0.5222 -0.4669 0.1291 0.7873 Uiso R . . 7 1 .
H1442 H 0.5464 0.5438 -0.3452 0.1291 0.7873 Uiso R . . 7 1 .
H1443 H 0.5806 0.5138 -0.3428 0.1291 0.7873 Uiso R . . 7 1 .
H3421 H 0.4724 0.5192 -0.0380 0.0827 0.2127 Uiso R . . 7 2 .
H3422 H 0.4497 0.4925 -0.1243 0.0827 0.2127 Uiso R . . 7 2 .
H3431 H 0.5116 0.5430 -0.2378 0.0873 0.2127 Uiso R . . 7 2 .
H3432 H 0.4371 0.5311 -0.2694 0.0873 0.2127 Uiso R . . 7 2 .
H3441 H 0.5136 0.5197 -0.4599 0.0811 0.2127 Uiso R . . 7 2 .
H3442 H 0.5630 0.5037 -0.3551 0.0811 0.2127 Uiso R . . 7 2 .
H3443 H 0.4885 0.4918 -0.3866 0.0811 0.2127 Uiso R . . 7 2 .
H1461 H 0.9973 0.5446 0.1884 0.0799 1.0000 Uiso R . . . . .
H1471 H 1.0626 0.5770 0.3224 0.0921 1.0000 Uiso R . . . . .
H1491 H 0.8902 0.5956 0.5591 0.0945 1.0000 Uiso R . . . . .
H1501 H 0.8229 0.5650 0.4157 0.0814 1.0000 Uiso R . . . . .
H7011 H 0.6812 0.5921 0.7331 0.1869 1.0000 Uiso R . . . . .
H7012 H 0.6272 0.6117 0.6569 0.1869 1.0000 Uiso R . . . . .
H7013 H 0.6054 0.5813 0.7040 0.1869 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.580(13)
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 . 1.787(4) yes
C1 . C24 . 1.391(6) yes
C1 . C28 . 1.400(6) yes
S2 . C3 . 1.792(5) yes
C3 . C4 . 1.382(6) yes
C3 . C25 . 1.395(6) yes
C4 . C5 . 1.405(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.399(6) yes
C5 . C45 . 1.480(6) yes
C6 . C7 . 1.382(6) yes
C6 . H61 . 0.950 no
C7 . S8 . 1.783(4) yes
C7 . C25 . 1.392(7) yes
S8 . C9 . 1.782(4) yes
C9 . C10 . 1.397(6) yes
C9 . C26 . 1.394(6) yes
C10 . C11 . 1.377(7) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.368(7) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.380(7) yes
C12 . H121 . 0.950 no
C13 . S14 . 1.787(5) yes
C13 . C26 . 1.398(6) yes
S14 . C15 . 1.773(5) yes
C15 . C16 . 1.392(6) yes
C15 . C27 . 1.405(6) yes
C16 . C17 . 1.376(8) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.374(8) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.386(7) yes
C18 . H181 . 0.950 no
C19 . S20 . 1.779(5) yes
C19 . C27 . 1.399(6) yes
S20 . C21 . 1.781(4) yes
C21 . C22 . 1.376(6) yes
C21 . C28 . 1.393(6) yes
C22 . C23 . 1.373(7) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.367(7) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . O29 . 1.364(5) yes
C26 . O33 . 1.355(5) yes
C27 . O37 . 1.350(5) yes
C28 . O41 . 1.366(5) yes
O29 . C30 . 1.460(4) yes
O29 . C230 . 1.456(5) yes
C30 . C31 . 1.504(5) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . C32 . 1.537(5) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C230 . C231 . 1.505(5) yes
C230 . H2301 . 0.950 no
C230 . H2302 . 0.950 no
C231 . C232 . 1.538(5) yes
C231 . H2311 . 0.950 no
C231 . H2312 . 0.950 no
C232 . H2321 . 0.950 no
C232 . H2322 . 0.950 no
C232 . H2323 . 0.950 no
O33 . C34 . 1.437(5) yes
C34 . C35 . 1.473(7) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.521(8) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
O37 . C38 . 1.460(4) yes
O37 . C238 . 1.458(5) yes
C38 . C39 . 1.504(4) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C40 . 1.534(4) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C238 . C239 . 1.505(5) yes
C238 . H2381 . 0.950 no
C238 . H2382 . 0.950 no
C239 . C240 . 1.541(5) yes
C239 . H2391 . 0.950 no
C239 . H2392 . 0.950 no
C240 . H2401 . 0.950 no
C240 . H2402 . 0.950 no
C240 . H2403 . 0.950 no
O41 . C42 . 1.455(3) yes
O41 . C242 . 1.457(3) yes
C42 . C43 . 1.506(4) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.535(5) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C242 . C243 . 1.506(5) yes
C242 . H2421 . 0.950 no
C242 . H2422 . 0.950 no
C243 . C244 . 1.543(5) yes
C243 . H2431 . 0.950 no
C243 . H2432 . 0.950 no
C244 . H2441 . 0.950 no
C244 . H2442 . 0.950 no
C244 . H2443 . 0.950 no
C45 . C46 . 1.397(6) yes
C45 . C50 . 1.391(6) yes
C46 . C47 . 1.371(7) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.353(8) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.376(7) yes
C48 . N51 . 1.481(7) yes
C49 . C50 . 1.400(6) yes
C49 . H491 . 0.950 no
C50 . H501 . 0.950 no
N51 . O52 . 1.218(8) yes
N51 . O53 . 1.236(8) yes
C101 . S102 . 1.781(4) yes
C101 . C124 . 1.383(6) yes
C101 . C128 . 1.397(6) yes
S102 . C103 . 1.783(4) yes
C103 . C104 . 1.378(6) yes
C103 . C125 . 1.413(6) yes
C104 . C105 . 1.387(5) yes
C104 . H1041 . 0.950 no
C105 . C106 . 1.389(6) yes
C105 . C145 . 1.485(6) yes
C106 . C107 . 1.380(6) yes
C106 . H1061 . 0.950 no
C107 . S108 . 1.780(4) yes
C107 . C125 . 1.391(6) yes
S108 . C109 . 1.780(5) yes
C109 . C110 . 1.377(6) yes
C109 . C126 . 1.397(6) yes
C110 . C111 . 1.387(7) yes
C110 . H1101 . 0.950 no
C111 . C112 . 1.384(7) yes
C111 . H1111 . 0.950 no
C112 . C113 . 1.399(7) yes
C112 . H1121 . 0.950 no
C113 . S114 . 1.778(5) yes
C113 . C126 . 1.392(6) yes
S114 . C115 . 1.777(5) yes
C115 . C116 . 1.376(7) yes
C115 . C127 . 1.411(7) yes
C116 . C117 . 1.398(8) yes
C116 . H1161 . 0.950 no
C117 . C118 . 1.385(8) yes
C117 . H1171 . 0.950 no
C118 . C119 . 1.389(6) yes
C118 . H1181 . 0.950 no
C119 . S120 . 1.777(5) yes
C119 . C127 . 1.376(7) yes
S120 . C121 . 1.774(5) yes
C121 . C122 . 1.388(6) yes
C121 . C128 . 1.396(6) yes
C122 . C123 . 1.383(7) yes
C122 . H1221 . 0.950 no
C123 . C124 . 1.373(7) yes
C123 . H1231 . 0.950 no
C124 . H1241 . 0.950 no
C125 . O129 . 1.354(5) yes
C126 . O133 . 1.362(5) yes
C127 . O137 . 1.370(6) yes
C128 . O141 . 1.365(5) yes
O129 . C130 . 1.462(4) yes
O129 . C330 . 1.453(5) yes
C130 . C131 . 1.504(5) yes
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C131 . C132 . 1.533(5) yes
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C132 . H1321 . 0.950 no
C132 . H1322 . 0.950 no
C132 . H1323 . 0.950 no
C330 . C331 . 1.502(5) yes
C330 . H3301 . 0.950 no
C330 . H3302 . 0.950 no
C331 . C332 . 1.538(5) yes
C331 . H3311 . 0.950 no
C331 . H3312 . 0.950 no
C332 . H3321 . 0.950 no
C332 . H3322 . 0.950 no
C332 . H3323 . 0.950 no
O133 . C134 . 1.454(4) yes
O133 . C334 . 1.458(5) yes
C134 . C135 . 1.506(5) yes
C134 . H1341 . 0.950 no
C134 . H1342 . 0.950 no
C135 . C136 . 1.531(5) yes
C135 . H1351 . 0.950 no
C135 . H1352 . 0.950 no
C136 . H1361 . 0.950 no
C136 . H1362 . 0.950 no
C136 . H1363 . 0.950 no
C334 . C335 . 1.505(5) yes
C334 . H3341 . 0.950 no
C334 . H3342 . 0.950 no
C335 . C336 . 1.540(5) yes
C335 . H3351 . 0.950 no
C335 . H3352 . 0.950 no
C336 . H3361 . 0.950 no
C336 . H3362 . 0.950 no
C336 . H3363 . 0.950 no
O137 . C138 . 1.463(4) yes
O137 . C338 . 1.449(5) yes
C138 . C139 . 1.499(5) yes
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C139 . C140 . 1.535(5) yes
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1403 . 0.950 no
C338 . C339 . 1.500(5) yes
C338 . H3381 . 0.950 no
C338 . H3382 . 0.950 no
C339 . C340 . 1.541(5) yes
C339 . H3391 . 0.950 no
C339 . H3392 . 0.950 no
C340 . H3401 . 0.950 no
C340 . H3402 . 0.950 no
C340 . H3403 . 0.950 no
O141 . C142 . 1.454(4) yes
O141 . C342 . 1.458(5) yes
C142 . C143 . 1.500(5) yes
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C143 . C144 . 1.546(5) yes
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C144 . H1443 . 0.950 no
C342 . C343 . 1.504(5) yes
C342 . H3421 . 0.950 no
C342 . H3422 . 0.950 no
C343 . C344 . 1.543(5) yes
C343 . H3431 . 0.950 no
C343 . H3432 . 0.950 no
C344 . H3441 . 0.950 no
C344 . H3442 . 0.950 no
C344 . H3443 . 0.950 no
C145 . C146 . 1.410(5) yes
C145 . C150 . 1.388(6) yes
C146 . C147 . 1.375(6) yes
C146 . H1461 . 0.950 no
C147 . C148 . 1.380(6) yes
C147 . H1471 . 0.950 no
C148 . C149 . 1.384(7) yes
C148 . N151 . 1.458(6) yes
C149 . C150 . 1.382(7) yes
C149 . H1491 . 0.950 no
C150 . H1501 . 0.950 no
N151 . O152 . 1.207(6) yes
N151 . O153 . 1.205(6) yes
C701 . C702 . 1.440(12) yes
C701 . H7011 . 0.950 no
C701 . H7012 . 0.950 no
C701 . H7013 . 0.950 no
C702 . N703 . 1.117(11) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C24 . 120.0(3) yes
S2 . C1 . C28 . 120.3(3) yes
C24 . C1 . C28 . 119.8(4) yes
C1 . S2 . C3 . 98.55(19) yes
S2 . C3 . C4 . 119.1(3) yes
S2 . C3 . C25 . 119.7(3) yes
C4 . C3 . C25 . 121.1(4) yes
C3 . C4 . C5 . 120.3(4) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 119.5 no
C4 . C5 . C6 . 118.0(4) yes
C4 . C5 . C45 . 121.3(3) yes
C6 . C5 . C45 . 120.6(4) yes
C5 . C6 . C7 . 121.3(4) yes
C5 . C6 . H61 . 119.3 no
C7 . C6 . H61 . 119.4 no
C6 . C7 . S8 . 119.4(3) yes
C6 . C7 . C25 . 120.4(4) yes
S8 . C7 . C25 . 120.0(3) yes
C7 . S8 . C9 . 98.88(19) yes
S8 . C9 . C10 . 119.0(4) yes
S8 . C9 . C26 . 120.3(3) yes
C10 . C9 . C26 . 120.7(4) yes
C9 . C10 . C11 . 119.2(4) yes
C9 . C10 . H101 . 120.2 no
C11 . C10 . H101 . 120.6 no
C10 . C11 . C12 . 120.8(5) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 119.7 no
C11 . C12 . C13 . 120.4(4) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 119.7 no
C12 . C13 . S14 . 119.9(3) yes
C12 . C13 . C26 . 120.4(4) yes
S14 . C13 . C26 . 119.7(3) yes
C13 . S14 . C15 . 99.2(2) yes
S14 . C15 . C16 . 119.9(4) yes
S14 . C15 . C27 . 119.7(3) yes
C16 . C15 . C27 . 120.4(4) yes
C15 . C16 . C17 . 120.1(5) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 120.4 no
C16 . C17 . C18 . 119.8(5) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 120.5 no
C17 . C18 . C19 . 121.0(5) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 118.9 no
C18 . C19 . S20 . 119.8(4) yes
C18 . C19 . C27 . 120.0(4) yes
S20 . C19 . C27 . 120.2(4) yes
C19 . S20 . C21 . 99.3(2) yes
S20 . C21 . C22 . 119.9(4) yes
S20 . C21 . C28 . 119.5(3) yes
C22 . C21 . C28 . 120.6(4) yes
C21 . C22 . C23 . 119.9(5) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 120.0 no
C22 . C23 . C24 . 121.0(4) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 119.0 no
C1 . C24 . C23 . 119.9(4) yes
C1 . C24 . H241 . 119.7 no
C23 . C24 . H241 . 120.4 no
C3 . C25 . C7 . 118.6(4) yes
C3 . C25 . O29 . 120.7(4) yes
C7 . C25 . O29 . 120.6(4) yes
C13 . C26 . C9 . 118.4(4) yes
C13 . C26 . O33 . 120.5(4) yes
C9 . C26 . O33 . 120.9(4) yes
C15 . C27 . C19 . 118.3(4) yes
C15 . C27 . O37 . 119.5(4) yes
C19 . C27 . O37 . 121.9(4) yes
C1 . C28 . C21 . 118.8(4) yes
C1 . C28 . O41 . 119.9(4) yes
C21 . C28 . O41 . 121.2(4) yes
C25 . O29 . C30 . 116.2(4) yes
C25 . O29 . C230 . 116.0(6) yes
O29 . C30 . C31 . 108.3(5) yes
O29 . C30 . H301 . 108.5 no
C31 . C30 . H301 . 107.6 no
O29 . C30 . H302 . 111.3 no
C31 . C30 . H302 . 111.5 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . C32 . 107.6(6) yes
C30 . C31 . H311 . 110.7 no
C32 . C31 . H311 . 112.9 no
C30 . C31 . H312 . 107.1 no
C32 . C31 . H312 . 108.9 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . H321 . 106.7 no
C31 . C32 . H322 . 108.8 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 112.8 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
O29 . C230 . C231 . 108.3(6) yes
O29 . C230 . H2301 . 109.2 no
C231 . C230 . H2301 . 107.0 no
O29 . C230 . H2302 . 111.7 no
C231 . C230 . H2302 . 111.0 no
H2301 . C230 . H2302 . 109.5 no
C230 . C231 . C232 . 108.3(8) yes
C230 . C231 . H2311 . 110.6 no
C232 . C231 . H2311 . 114.5 no
C230 . C231 . H2312 . 105.9 no
C232 . C231 . H2312 . 107.8 no
H2311 . C231 . H2312 . 109.5 no
C231 . C232 . H2321 . 105.6 no
C231 . C232 . H2322 . 108.0 no
H2321 . C232 . H2322 . 109.5 no
C231 . C232 . H2323 . 114.6 no
H2321 . C232 . H2323 . 109.5 no
H2322 . C232 . H2323 . 109.5 no
C26 . O33 . C34 . 113.0(3) yes
O33 . C34 . C35 . 111.2(4) yes
O33 . C34 . H341 . 109.0 no
C35 . C34 . H341 . 108.6 no
O33 . C34 . H342 . 109.5 no
C35 . C34 . H342 . 108.9 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 110.3(5) yes
C34 . C35 . H351 . 109.4 no
C36 . C35 . H351 . 109.9 no
C34 . C35 . H352 . 109.0 no
C36 . C35 . H352 . 108.8 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . H361 . 110.6 no
C35 . C36 . H362 . 108.3 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C27 . O37 . C38 . 116.8(4) yes
C27 . O37 . C238 . 124.3(10) yes
O37 . C38 . C39 . 111.4(4) yes
O37 . C38 . H381 . 108.6 no
C39 . C38 . H381 . 108.7 no
O37 . C38 . H382 . 109.3 no
C39 . C38 . H382 . 109.4 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . C40 . 110.8(4) yes
C38 . C39 . H391 . 109.2 no
C40 . C39 . H391 . 109.7 no
C38 . C39 . H392 . 108.5 no
C40 . C39 . H392 . 109.1 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . H401 . 109.1 no
C39 . C40 . H402 . 109.4 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 109.9 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
O37 . C238 . C239 . 109.3(7) yes
O37 . C238 . H2381 . 110.1 no
C239 . C238 . H2381 . 96.0 no
O37 . C238 . H2382 . 111.7 no
C239 . C238 . H2382 . 119.1 no
H2381 . C238 . H2382 . 109.5 no
C238 . C239 . C240 . 110.8(7) yes
C238 . C239 . H2391 . 120.2 no
C240 . C239 . H2391 . 118.3 no
C238 . C239 . H2392 . 96.2 no
C240 . C239 . H2392 . 96.4 no
H2391 . C239 . H2392 . 109.5 no
C239 . C240 . H2401 . 112.8 no
C239 . C240 . H2402 . 96.4 no
H2401 . C240 . H2402 . 109.5 no
C239 . C240 . H2403 . 118.3 no
H2401 . C240 . H2403 . 109.5 no
H2402 . C240 . H2403 . 109.5 no
C28 . O41 . C42 . 113.9(3) yes
C28 . O41 . C242 . 112.7(3) yes
O41 . C42 . C43 . 108.4(4) yes
O41 . C42 . H421 . 113.2 no
C43 . C42 . H421 . 111.1 no
O41 . C42 . H422 . 106.7 no
C43 . C42 . H422 . 107.8 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 109.4(5) yes
C42 . C43 . H431 . 110.1 no
C44 . C43 . H431 . 110.2 no
C42 . C43 . H432 . 110.3 no
C44 . C43 . H432 . 107.3 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . H441 . 110.4 no
C43 . C44 . H442 . 107.5 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 110.5 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
O41 . C242 . C243 . 107.2(7) yes
O41 . C242 . H2421 . 88.5 no
C243 . C242 . H2421 . 82.2 no
O41 . C242 . H2422 . 124.7 no
C243 . C242 . H2422 . 126.4 no
H2421 . C242 . H2422 . 109.5 no
C242 . C243 . C244 . 109.0(9) yes
C242 . C243 . H2431 . 106.7 no
C244 . C243 . H2431 . 119.5 no
C242 . C243 . H2432 . 133.5 no
C244 . C243 . H2432 . 77.0 no
H2431 . C243 . H2432 . 109.5 no
C243 . C244 . H2441 . 125.8 no
C243 . C244 . H2442 . 76.5 no
H2441 . C244 . H2442 . 109.5 no
C243 . C244 . H2443 . 119.0 no
H2441 . C244 . H2443 . 109.5 no
H2442 . C244 . H2443 . 109.5 no
C5 . C45 . C46 . 121.0(4) yes
C5 . C45 . C50 . 120.5(4) yes
C46 . C45 . C50 . 118.5(4) yes
C45 . C46 . C47 . 121.4(5) yes
C45 . C46 . H461 . 119.6 no
C47 . C46 . H461 . 119.0 no
C46 . C47 . C48 . 118.6(5) yes
C46 . C47 . H471 . 121.3 no
C48 . C47 . H471 . 120.1 no
C47 . C48 . C49 . 123.2(5) yes
C47 . C48 . N51 . 118.2(5) yes
C49 . C48 . N51 . 118.6(6) yes
C48 . C49 . C50 . 117.9(5) yes
C48 . C49 . H491 . 121.0 no
C50 . C49 . H491 . 121.1 no
C49 . C50 . C45 . 120.4(4) yes
C49 . C50 . H501 . 120.6 no
C45 . C50 . H501 . 119.0 no
C48 . N51 . O52 . 118.3(7) yes
C48 . N51 . O53 . 116.4(6) yes
O52 . N51 . O53 . 125.3(6) yes
S102 . C101 . C124 . 119.9(3) yes
S102 . C101 . C128 . 119.8(3) yes
C124 . C101 . C128 . 120.2(4) yes
C101 . S102 . C103 . 98.42(18) yes
S102 . C103 . C104 . 120.2(3) yes
S102 . C103 . C125 . 119.7(3) yes
C104 . C103 . C125 . 120.1(4) yes
C103 . C104 . C105 . 121.4(4) yes
C103 . C104 . H1041 . 119.4 no
C105 . C104 . H1041 . 119.2 no
C104 . C105 . C106 . 118.2(4) yes
C104 . C105 . C145 . 120.4(4) yes
C106 . C105 . C145 . 121.4(3) yes
C105 . C106 . C107 . 121.3(4) yes
C105 . C106 . H1061 . 119.6 no
C107 . C106 . H1061 . 119.2 no
C106 . C107 . S108 . 119.6(3) yes
C106 . C107 . C125 . 120.6(4) yes
S108 . C107 . C125 . 119.7(3) yes
C107 . S108 . C109 . 98.57(19) yes
S108 . C109 . C110 . 120.0(3) yes
S108 . C109 . C126 . 119.9(3) yes
C110 . C109 . C126 . 120.1(4) yes
C109 . C110 . C111 . 121.2(5) yes
C109 . C110 . H1101 . 119.4 no
C111 . C110 . H1101 . 119.4 no
C110 . C111 . C112 . 119.2(5) yes
C110 . C111 . H1111 . 120.8 no
C112 . C111 . H1111 . 120.0 no
C111 . C112 . C113 . 120.1(5) yes
C111 . C112 . H1121 . 120.8 no
C113 . C112 . H1121 . 119.1 no
C112 . C113 . S114 . 119.1(4) yes
C112 . C113 . C126 . 120.4(4) yes
S114 . C113 . C126 . 120.5(3) yes
C113 . S114 . C115 . 100.1(2) yes
S114 . C115 . C116 . 120.0(4) yes
S114 . C115 . C127 . 120.3(4) yes
C116 . C115 . C127 . 119.7(5) yes
C115 . C116 . C117 . 120.3(5) yes
C115 . C116 . H1161 . 120.0 no
C117 . C116 . H1161 . 119.7 no
C116 . C117 . C118 . 119.5(5) yes
C116 . C117 . H1171 . 120.0 no
C118 . C117 . H1171 . 120.5 no
C117 . C118 . C119 . 120.5(5) yes
C117 . C118 . H1181 . 119.5 no
C119 . C118 . H1181 . 120.0 no
C118 . C119 . S120 . 119.2(4) yes
C118 . C119 . C127 . 120.0(4) yes
S120 . C119 . C127 . 120.8(3) yes
C119 . S120 . C121 . 99.6(2) yes
S120 . C121 . C122 . 119.6(3) yes
S120 . C121 . C128 . 120.8(3) yes
C122 . C121 . C128 . 119.7(4) yes
C121 . C122 . C123 . 120.1(4) yes
C121 . C122 . H1221 . 120.3 no
C123 . C122 . H1221 . 119.6 no
C122 . C123 . C124 . 120.6(4) yes
C122 . C123 . H1231 . 119.7 no
C124 . C123 . H1231 . 119.6 no
C101 . C124 . C123 . 120.0(4) yes
C101 . C124 . H1241 . 119.7 no
C123 . C124 . H1241 . 120.3 no
C103 . C125 . C107 . 118.1(4) yes
C103 . C125 . O129 . 120.0(4) yes
C107 . C125 . O129 . 121.7(4) yes
C109 . C126 . C113 . 118.9(4) yes
C109 . C126 . O133 . 120.6(4) yes
C113 . C126 . O133 . 120.2(4) yes
C115 . C127 . C119 . 119.9(4) yes
C115 . C127 . O137 . 120.2(4) yes
C119 . C127 . O137 . 119.8(4) yes
C101 . C128 . C121 . 119.4(4) yes
C101 . C128 . O141 . 120.6(4) yes
C121 . C128 . O141 . 119.8(4) yes
C125 . O129 . C130 . 116.2(4) yes
C125 . O129 . C330 . 118.5(8) yes
O129 . C130 . C131 . 109.6(5) yes
O129 . C130 . H1301 . 109.0 no
C131 . C130 . H1301 . 106.2 no
O129 . C130 . H1302 . 111.2 no
C131 . C130 . H1302 . 111.3 no
H1301 . C130 . H1302 . 109.5 no
C130 . C131 . C132 . 109.6(6) yes
C130 . C131 . H1311 . 110.2 no
C132 . C131 . H1311 . 112.6 no
C130 . C131 . H1312 . 105.3 no
C132 . C131 . H1312 . 109.3 no
H1311 . C131 . H1312 . 109.5 no
C131 . C132 . H1321 . 106.0 no
C131 . C132 . H1322 . 109.5 no
H1321 . C132 . H1322 . 109.5 no
C131 . C132 . H1323 . 112.8 no
H1321 . C132 . H1323 . 109.5 no
H1322 . C132 . H1323 . 109.5 no
O129 . C330 . C331 . 109.7(7) yes
O129 . C330 . H3301 . 111.5 no
C331 . C330 . H3301 . 105.9 no
O129 . C330 . H3302 . 108.9 no
C331 . C330 . H3302 . 111.4 no
H3301 . C330 . H3302 . 109.5 no
C330 . C331 . C332 . 106.3(8) yes
C330 . C331 . H3311 . 111.6 no
C332 . C331 . H3311 . 115.0 no
C330 . C331 . H3312 . 105.8 no
C332 . C331 . H3312 . 108.3 no
H3311 . C331 . H3312 . 109.5 no
C331 . C332 . H3321 . 105.8 no
C331 . C332 . H3322 . 107.9 no
H3321 . C332 . H3322 . 109.5 no
C331 . C332 . H3323 . 114.6 no
H3321 . C332 . H3323 . 109.5 no
H3322 . C332 . H3323 . 109.5 no
C126 . O133 . C134 . 112.0(4) yes
C126 . O133 . C334 . 122.9(7) yes
O133 . C134 . C135 . 106.6(5) yes
O133 . C134 . H1341 . 109.6 no
C135 . C134 . H1341 . 109.1 no
O133 . C134 . H1342 . 111.5 no
C135 . C134 . H1342 . 110.5 no
H1341 . C134 . H1342 . 109.5 no
C134 . C135 . C136 . 108.3(6) yes
C134 . C135 . H1351 . 109.9 no
C136 . C135 . H1351 . 109.9 no
C134 . C135 . H1352 . 110.6 no
C136 . C135 . H1352 . 108.6 no
H1351 . C135 . H1352 . 109.5 no
C135 . C136 . H1361 . 110.5 no
C135 . C136 . H1362 . 108.3 no
H1361 . C136 . H1362 . 109.5 no
C135 . C136 . H1363 . 109.6 no
H1361 . C136 . H1363 . 109.5 no
H1362 . C136 . H1363 . 109.5 no
O133 . C334 . C335 . 108.4(8) yes
O133 . C334 . H3341 . 105.8 no
C335 . C334 . H3341 . 110.7 no
O133 . C334 . H3342 . 113.2 no
C335 . C334 . H3342 . 109.3 no
H3341 . C334 . H3342 . 109.5 no
C334 . C335 . C336 . 109.1(8) yes
C334 . C335 . H3351 . 109.3 no
C336 . C335 . H3351 . 111.7 no
C334 . C335 . H3352 . 110.9 no
C336 . C335 . H3352 . 106.3 no
H3351 . C335 . H3352 . 109.5 no
C335 . C336 . H3361 . 111.4 no
C335 . C336 . H3362 . 105.8 no
H3361 . C336 . H3362 . 109.5 no
C335 . C336 . H3363 . 111.2 no
H3361 . C336 . H3363 . 109.5 no
H3362 . C336 . H3363 . 109.5 no
C127 . O137 . C138 . 117.7(5) yes
C127 . O137 . C338 . 121.8(7) yes
O137 . C138 . C139 . 112.3(5) yes
O137 . C138 . H1381 . 108.2 no
C139 . C138 . H1381 . 108.3 no
O137 . C138 . H1382 . 109.9 no
C139 . C138 . H1382 . 108.7 no
H1381 . C138 . H1382 . 109.5 no
C138 . C139 . C140 . 107.1(6) yes
C138 . C139 . H1391 . 109.6 no
C140 . C139 . H1391 . 111.6 no
C138 . C139 . H1392 . 109.4 no
C140 . C139 . H1392 . 109.7 no
H1391 . C139 . H1392 . 109.5 no
C139 . C140 . H1401 . 108.7 no
C139 . C140 . H1402 . 108.9 no
H1401 . C140 . H1402 . 109.5 no
C139 . C140 . H1403 . 110.8 no
H1401 . C140 . H1403 . 109.5 no
H1402 . C140 . H1403 . 109.5 no
O137 . C338 . C339 . 109.6(7) yes
O137 . C338 . H3381 . 109.2 no
C339 . C338 . H3381 . 101.0 no
O137 . C338 . H3382 . 110.5 no
C339 . C338 . H3382 . 116.5 no
H3381 . C338 . H3382 . 109.5 no
C338 . C339 . C340 . 108.3(9) yes
C338 . C339 . H3391 . 117.3 no
C340 . C339 . H3391 . 114.4 no
C338 . C339 . H3392 . 101.5 no
C340 . C339 . H3392 . 104.3 no
H3391 . C339 . H3392 . 109.5 no
C339 . C340 . H3401 . 109.5 no
C339 . C340 . H3402 . 104.3 no
H3401 . C340 . H3402 . 109.5 no
C339 . C340 . H3403 . 114.4 no
H3401 . C340 . H3403 . 109.5 no
H3402 . C340 . H3403 . 109.5 no
C128 . O141 . C142 . 115.4(3) yes
C128 . O141 . C342 . 111.1(8) yes
O141 . C142 . C143 . 107.5(4) yes
O141 . C142 . H1421 . 110.5 no
C143 . C142 . H1421 . 107.9 no
O141 . C142 . H1422 . 109.3 no
C143 . C142 . H1422 . 112.1 no
H1421 . C142 . H1422 . 109.5 no
C142 . C143 . C144 . 107.2(5) yes
C142 . C143 . H1431 . 110.0 no
C144 . C143 . H1431 . 108.6 no
C142 . C143 . H1432 . 108.5 no
C144 . C143 . H1432 . 113.0 no
H1431 . C143 . H1432 . 109.5 no
C143 . C144 . H1441 . 108.5 no
C143 . C144 . H1442 . 112.1 no
H1441 . C144 . H1442 . 109.5 no
C143 . C144 . H1443 . 107.7 no
H1441 . C144 . H1443 . 109.5 no
H1442 . C144 . H1443 . 109.5 no
O141 . C342 . C343 . 108.3(8) yes
O141 . C342 . H3421 . 107.2 no
C343 . C342 . H3421 . 109.2 no
O141 . C342 . H3422 . 108.7 no
C343 . C342 . H3422 . 113.8 no
H3421 . C342 . H3422 . 109.5 no
C342 . C343 . C344 . 108.8(9) yes
C342 . C343 . H3431 . 113.2 no
C344 . C343 . H3431 . 109.0 no
C342 . C343 . H3432 . 105.9 no
C344 . C343 . H3432 . 110.3 no
H3431 . C343 . H3432 . 109.5 no
C343 . C344 . H3441 . 109.4 no
C343 . C344 . H3442 . 110.1 no
H3441 . C344 . H3442 . 109.5 no
C343 . C344 . H3443 . 108.8 no
H3441 . C344 . H3443 . 109.5 no
H3442 . C344 . H3443 . 109.5 no
C105 . C145 . C146 . 120.6(4) yes
C105 . C145 . C150 . 120.6(3) yes
C146 . C145 . C150 . 118.7(4) yes
C145 . C146 . C147 . 120.3(4) yes
C145 . C146 . H1461 . 119.7 no
C147 . C146 . H1461 . 120.0 no
C146 . C147 . C148 . 119.4(4) yes
C146 . C147 . H1471 . 120.2 no
C148 . C147 . H1471 . 120.4 no
C147 . C148 . C149 . 121.7(4) yes
C147 . C148 . N151 . 119.5(4) yes
C149 . C148 . N151 . 118.7(4) yes
C148 . C149 . C150 . 118.5(4) yes
C148 . C149 . H1491 . 120.2 no
C150 . C149 . H1491 . 121.2 no
C145 . C150 . C149 . 121.3(4) yes
C145 . C150 . H1501 . 119.1 no
C149 . C150 . H1501 . 119.7 no
C148 . N151 . O152 . 118.9(5) yes
C148 . N151 . O153 . 119.3(5) yes
O152 . N151 . O153 . 121.8(5) yes
C702 . C701 . H7011 . 110.6 no
C702 . C701 . H7012 . 108.5 no
H7011 . C701 . H7012 . 109.5 no
C702 . C701 . H7013 . 109.3 no
H7011 . C701 . H7013 . 109.5 no
H7012 . C701 . H7013 . 109.5 no
C701 . C702 . N703 . 175.7(11) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C46 . H461 . O152 1_455 154.2(2) 0.950 2.336 3.218(11) yes
C336 . H1352 . C134 . 123.4(18) 0.845 2.044 2.607(11) yes
C336 . H1352 . C334 . 130.9(19) 0.845 1.844 2.480(11) yes
C343 . H3432 . O52 1_554 142.6(6) 0.950 2.586 3.390(11) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 28/01/14 at 12:49:51
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   ( 230,X'S) H   (2301,X'S) H   (2302,X'S) 
RIDE C   ( 231,X'S) H   (2311,X'S) H   (2312,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) H   (2322,X'S) H   (2323,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,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) H   ( 363,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) 
CONTINUE C   ( 240,X'S) H   (2401,X'S) H   (2402,X'S) H   (2403,X'S) 
RIDE C   ( 238,X'S) H   (2381,X'S) H   (2382,X'S) 
RIDE C   ( 239,X'S) H   (2391,X'S) H   (2392,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
CONTINUE C   ( 242,X'S) H   (2421,X'S) H   (2422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   ( 243,X'S) H   (2431,X'S) H   (2432,X'S) 
RIDE C   ( 244,X'S) H   (2441,X'S) H   (2442,X'S) H   (2443,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) H   (1323,X'S) 
RIDE C   ( 330,X'S) H   (3301,X'S) H   (3302,X'S) 
RIDE C   ( 331,X'S) H   (3311,X'S) H   (3312,X'S) 
RIDE C   ( 332,X'S) H   (3321,X'S) H   (3322,X'S) H   (3323,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1342,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) H   (1363,X'S) 
RIDE C   ( 334,X'S) H   (3341,X'S) H   (3342,X'S) 
RIDE C   ( 335,X'S) H   (3351,X'S) H   (3352,X'S) 
RIDE C   ( 336,X'S) H   (3361,X'S) H   (3362,X'S) H   (3363,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) H   (1382,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) H   (1403,X'S) 
RIDE C   ( 338,X'S) H   (3381,X'S) H   (3382,X'S) 
RIDE C   ( 339,X'S) H   (3391,X'S) H   (3392,X'S) 
RIDE C   ( 340,X'S) H   (3401,X'S) H   (3402,X'S) H   (3403,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) H   (1422,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) H   (1443,X'S) 
RIDE C   ( 342,X'S) H   (3421,X'S) H   (3422,X'S) 
RIDE C   ( 343,X'S) H   (3431,X'S) H   (3432,X'S) 
RIDE C   ( 344,X'S) H   (3441,X'S) H   (3442,X'S) H   (3443,X'S) 
RIDE C   ( 146,X'S) H   (1461,X'S) 
RIDE C   ( 147,X'S) H   (1471,X'S) 
RIDE C   ( 149,X'S) H   (1491,X'S) 
RIDE C   ( 150,X'S) H   (1501,X'S) 
RIDE C   ( 701,X'S) H   (7011,X'S) H   (7012,X'S) H   (7013,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 28/01/14 at 12:49:51
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.460000 , 0.005000 = O(29) TO C(30) 
DISTANCE 1.505000 , 0.005000 = C(30) TO C(31) 
DISTANCE 1.540000 , 0.005000 = C(31) TO C(32) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(30) TO C(31) 
ANGLE 109.000000 , 1.000000 = C(30) TO C(31) TO C(32) 
DISTANCE 1.460000 , 0.005000 = O(29) TO C(230) 
DISTANCE 1.505000 , 0.005000 = C(230) TO C(231) 
DISTANCE 1.540000 , 0.005000 = C(231) TO C(232) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(230) TO C(231) 
ANGLE 109.000000 , 1.000000 = C(230) TO C(231) TO C(232) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(30) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(31) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(32) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(230) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(231) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(232) 
DISTANCE 1.460000 , 0.005000 = O(37) TO C(38) 
DISTANCE 1.505000 , 0.005000 = C(38) TO C(39) 
DISTANCE 1.540000 , 0.005000 = C(39) TO C(40) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(38) TO C(39) 
ANGLE 109.000000 , 1.000000 = C(38) TO C(39) TO C(40) 
DISTANCE 1.460000 , 0.005000 = O(37) TO C(238) 
DISTANCE 1.505000 , 0.005000 = C(238) TO C(239) 
DISTANCE 1.540000 , 0.005000 = C(239) TO C(240) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(238) TO C(239) 
ANGLE 109.000000 , 1.000000 = C(238) TO C(239) TO C(240) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(38) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(39) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(40) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(238) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(239) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(240) 
DISTANCE 1.460000 , 0.005000 = O(41) TO C(42) 
DISTANCE 1.505000 , 0.005000 = C(42) TO C(43) 
DISTANCE 1.544000 , 0.005000 = C(43) TO C(44) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(42) TO C(43) 
ANGLE 109.000000 , 1.000000 = C(42) TO C(43) TO C(44) 
DISTANCE 1.460000 , 0.005000 = O(41) TO C(242) 
DISTANCE 1.505000 , 0.005000 = C(242) TO C(243) 
DISTANCE 1.544000 , 0.005000 = C(243) TO C(244) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(242) TO C(243) 
ANGLE 109.000000 , 1.000000 = C(242) TO C(243) TO C(244) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(42) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(43) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(44) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(242) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(243) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(244) 
DISTANCE 1.460000 , 0.005000 = O(129) TO C(130) 
DISTANCE 1.505000 , 0.005000 = C(130) TO C(131) 
DISTANCE 1.540000 , 0.005000 = C(131) TO C(132) 
ANGLE 109.000000 , 1.000000 = O(129) TO C(130) TO C(131) 
ANGLE 109.000000 , 1.000000 = C(130) TO C(131) TO C(132) 
DISTANCE 1.460000 , 0.005000 = O(129) TO C(330) 
DISTANCE 1.505000 , 0.005000 = C(330) TO C(331) 
DISTANCE 1.540000 , 0.005000 = C(331) TO C(332) 
ANGLE 109.000000 , 1.000000 = O(129) TO C(330) TO C(331) 
ANGLE 109.000000 , 1.000000 = C(330) TO C(331) TO C(332) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(130) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(131) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(132) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(330) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(331) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(332) 
DISTANCE 1.460000 , 0.005000 = O(133) TO C(134) 
DISTANCE 1.505000 , 0.005000 = C(134) TO C(135) 
DISTANCE 1.540000 , 0.005000 = C(135) TO C(136) 
ANGLE 109.000000 , 1.000000 = O(133) TO C(134) TO C(135) 
ANGLE 109.000000 , 1.000000 = C(134) TO C(135) TO C(136) 
DISTANCE 1.460000 , 0.005000 = O(133) TO C(334) 
DISTANCE 1.505000 , 0.005000 = C(334) TO C(335) 
DISTANCE 1.540000 , 0.005000 = C(335) TO C(336) 
ANGLE 109.000000 , 1.000000 = O(133) TO C(334) TO C(335) 
ANGLE 109.000000 , 1.000000 = C(334) TO C(335) TO C(336) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(134) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(135) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(136) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(334) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(335) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(336) 
DISTANCE 1.460000 , 0.005000 = O(137) TO C(138) 
DISTANCE 1.505000 , 0.005000 = C(138) TO C(139) 
DISTANCE 1.540000 , 0.005000 = C(139) TO C(140) 
ANGLE 109.000000 , 1.000000 = O(137) TO C(138) TO C(139) 
ANGLE 109.000000 , 1.000000 = C(138) TO C(139) TO C(140) 
DISTANCE 1.460000 , 0.005000 = O(137) TO C(338) 
DISTANCE 1.505000 , 0.005000 = C(338) TO C(339) 
DISTANCE 1.540000 , 0.005000 = C(339) TO C(340) 
ANGLE 109.000000 , 1.000000 = O(137) TO C(338) TO C(339) 
ANGLE 109.000000 , 1.000000 = C(338) TO C(339) TO C(340) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(138) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(139) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(140) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(338) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(339) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(340) 
DISTANCE 1.460000 , 0.005000 = O(141) TO C(142) 
DISTANCE 1.505000 , 0.005000 = C(142) TO C(143) 
DISTANCE 1.544000 , 0.005000 = C(143) TO C(144) 
ANGLE 109.000000 , 1.000000 = O(141) TO C(142) TO C(143) 
ANGLE 109.000000 , 1.000000 = C(142) TO C(143) TO C(144) 
DISTANCE 1.460000 , 0.005000 = O(141) TO C(342) 
DISTANCE 1.505000 , 0.005000 = C(342) TO C(343) 
DISTANCE 1.544000 , 0.005000 = C(343) TO C(344) 
ANGLE 109.000000 , 1.000000 = O(141) TO C(342) TO C(343) 
ANGLE 109.000000 , 1.000000 = C(342) TO C(343) TO C(344) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(142) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(143) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(144) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(342) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(343) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(344) 
END                                                                             
;
