# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_16tyk-rt01
_database_code_depnum_ccdc_archive 'CCDC 1503852'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_audit_creation_date             2016-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 O4 S4'
_chemical_formula_sum            'C16 H16 O4 S4'
_chemical_formula_weight         400.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H16 O4 S4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6541(6)
_cell_length_b                   9.3183(4)
_cell_length_c                   12.9177(9)
_cell_angle_alpha                106.268(5)
_cell_angle_beta                 100.626(6)
_cell_angle_gamma                91.743(5)
_cell_volume                     865.98(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2883
_cell_measurement_temperature    172.9(2)
_cell_measurement_theta_max      61.4210
_cell_measurement_theta_min      3.6340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.207
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 -1 0.0876
0 -5 -3 0.0798
5 -1 0 0.0331
-5 0 -1 0.0700
-4 3 2 0.0557
0 0 8 0.1047
1 6 0 0.0743
0 1 -8 0.0568
0 -5 7 0.1181

_exptl_crystal_recrystallization_method 'crystalliozed from hexane/DCM/ether'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.104
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.5919 -5.5187 -0.6313 0.1376 -0.2560 0.9568
0.2028 -4.7926 -2.9744 -0.1308 -0.1137 0.9849
4.8715 -0.7864 0.0574 -0.7506 -0.6417 -0.1573
-4.7388 -0.2268 -0.6762 0.7095 0.6061 0.3596
-3.9845 3.4818 1.7282 0.6733 0.5768 -0.4626
0.4465 -0.0723 7.7358 0.3700 -0.6784 -0.6347
0.5708 5.6912 -0.0239 -0.1740 0.3229 -0.9303
-0.3904 0.7710 -7.9768 -0.4027 0.7388 0.5404
-0.1015 -4.8732 6.6224 0.4629 -0.8519 0.2448

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.822
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3842
_diffrn_reflns_point_group_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.536
_diffrn_reflns_theta_min         3.639
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  42.00   1.00    1.00    --    0.00  38.00 -30.00   65
  2  ω     46.00  73.00   1.00    1.00    --    0.00  38.00 -30.00   27
  3  ω     87.00 155.00   1.00    1.00    --   82.59  61.00 120.00   68
  4  ω     32.00 160.00   1.00    1.00    --   82.59  15.00  90.00  128
  5  ω     23.00 117.00   1.00    1.00    --   82.59-125.00-120.00   94
  6  ω     14.00 108.00   1.00    1.00    --   82.59 -61.00  60.00   94
  7  ω     13.00 114.00   1.00    1.00    --   82.59 -77.00 -60.00  101
  8  ω     11.00  87.00   1.00    1.00    --   82.59 -61.00-150.00   76
  9  ω    -89.00 -39.00   1.00    1.00    --    0.00-178.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1571137000
_diffrn_orient_matrix_UB_12      -0.0145802000
_diffrn_orient_matrix_UB_13      0.0567623000
_diffrn_orient_matrix_UB_21      -0.1197396000
_diffrn_orient_matrix_UB_22      0.0684031000
_diffrn_orient_matrix_UB_23      -0.0801435000
_diffrn_orient_matrix_UB_31      -0.0568694000
_diffrn_orient_matrix_UB_32      -0.1580985000
_diffrn_orient_matrix_UB_33      -0.0802459000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2333
_reflns_number_total             2578
_reflns_odcompleteness_completeness 94.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.05
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²+0.0258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1042
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C22(H22), C24(H24), C26(H26)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.29343(9) 1.31520(7) 0.40005(5) 0.0354(2) Uani 1 1 d . . . . .
S2 S 1.14339(9) 1.17469(6) 0.13257(5) 0.0308(2) Uani 1 1 d . . . . .
S12 S 1.16911(8) 1.01433(6) 0.41832(4) 0.02816(19) Uani 1 1 d . . . . .
S15 S 1.03332(8) 0.88965(6) 0.18097(4) 0.02547(19) Uani 1 1 d . . . . .
O1 O 0.5604(2) 0.27745(19) -0.07441(13) 0.0381(5) Uani 1 1 d . . . . .
O2 O 0.7231(2) 0.47920(17) -0.07659(12) 0.0294(4) Uani 1 1 d . . . . .
O3 O 0.7884(2) 0.26478(18) 0.41740(13) 0.0331(4) Uani 1 1 d . . . . .
O4 O 0.6675(2) 0.10949(16) 0.25090(13) 0.0288(4) Uani 1 1 d . . . . .
C1 C 1.0107(3) 0.7338(2) 0.33484(17) 0.0220(5) Uani 1 1 d . . . . .
H1 H 1.0429 0.7386 0.4088 0.026 Uiso 1 1 calc R . . . .
C2 C 1.4205(3) 1.3064(3) 0.5296(2) 0.0354(6) Uani 1 1 d . . . . .
H2A H 1.5117 1.2389 0.5166 0.053 Uiso 1 1 calc GR . . . .
H2B H 1.3429 1.2710 0.5694 0.053 Uiso 1 1 calc GR . . . .
H2C H 1.4748 1.4046 0.5719 0.053 Uiso 1 1 calc GR . . . .
C3 C 1.2857(3) 1.0675(3) 0.0489(2) 0.0359(6) Uani 1 1 d . . . . .
H3A H 1.2221 0.9738 0.0040 0.054 Uiso 1 1 calc GR . . . .
H3B H 1.3899 1.0486 0.0956 0.054 Uiso 1 1 calc GR . . . .
H3C H 1.3207 1.1229 0.0026 0.054 Uiso 1 1 calc GR . . . .
C4 C 0.6667(3) 0.3840(2) -0.02714(18) 0.0229(5) Uani 1 1 d . . . . .
C5 C 0.6494(3) 0.4430(3) -0.19358(18) 0.0299(5) Uani 1 1 d . . . . .
H5A H 0.6833 0.3466 -0.2306 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.6945 0.5179 -0.2223 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.5217 0.4405 -0.2052 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.7474(3) 0.2392(2) 0.31888(18) 0.0232(5) Uani 1 1 d . . . . .
C7 C 0.6288(3) -0.0056(3) 0.3010(2) 0.0292(5) Uani 1 1 d . . . . .
H7A H 0.5720 -0.0940 0.2447 0.044 Uiso 1 1 calc GR . . . .
H7B H 0.5507 0.0301 0.3512 0.044 Uiso 1 1 calc GR . . . .
H7C H 0.7379 -0.0293 0.3403 0.044 Uiso 1 1 calc GR . . . .
C11 C 1.0627(3) 0.8575(2) 0.31004(17) 0.0208(5) Uani 1 1 d . . . . .
C13 C 1.1988(3) 1.1307(2) 0.33662(18) 0.0235(5) Uani 1 1 d . . . . .
C14 C 1.1376(3) 1.0745(2) 0.22810(19) 0.0235(5) Uani 1 1 d . . . . .
C21 C 0.9125(3) 0.5940(2) 0.26459(18) 0.0210(5) Uani 1 1 d . . . . .
C22 C 0.8785(3) 0.4844(2) 0.31643(18) 0.0213(5) Uani 1 1 d . . . . .
H22 H 0.9228 0.5034 0.3915 0.026 Uiso 1 1 calc R . . . .
C23 C 0.7806(3) 0.3493(2) 0.25838(17) 0.0211(5) Uani 1 1 d . . . . .
C24 C 0.7136(3) 0.3187(2) 0.14630(18) 0.0222(5) Uani 1 1 d . . . . .
H24 H 0.6467 0.2284 0.1073 0.027 Uiso 1 1 calc R . . . .
C25 C 0.7468(3) 0.4236(2) 0.09251(17) 0.0207(5) Uani 1 1 d . . . . .
C26 C 0.8467(3) 0.5596(2) 0.15064(18) 0.0225(5) Uani 1 1 d . . . . .
H26 H 0.8700 0.6281 0.1135 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.798(3) . ?
S1 C13 1.752(2) . ?
S2 C3 1.802(3) . ?
S2 C14 1.749(2) . ?
S12 C11 1.766(2) . ?
S12 C13 1.748(2) . ?
S15 C11 1.751(2) . ?
S15 C14 1.768(2) . ?
O1 C4 1.204(3) . ?
O2 C4 1.333(3) . ?
O2 C5 1.451(3) . ?
O3 C6 1.205(3) . ?
O4 C6 1.330(3) . ?
O4 C7 1.449(3) . ?
C1 H1 0.9300 . ?
C1 C11 1.348(3) . ?
C1 C21 1.453(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C25 1.489(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C23 1.495(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C13 C14 1.338(3) . ?
C21 C22 1.411(3) . ?
C21 C26 1.406(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(3) . ?
C23 C24 1.388(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(3) . ?
C25 C26 1.397(3) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 S1 C2 103.36(11) . . ?
C14 S2 C3 101.22(11) . . ?
C13 S12 C11 96.77(10) . . ?
C11 S15 C14 96.50(10) . . ?
C4 O2 C5 114.80(17) . . ?
C6 O4 C7 116.49(17) . . ?
C11 C1 H1 114.8 . . ?
C11 C1 C21 130.4(2) . . ?
C21 C1 H1 114.8 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 O2 123.3(2) . . ?
O1 C4 C25 123.42(19) . . ?
O2 C4 C25 113.31(19) . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 124.1(2) . . ?
O3 C6 C23 124.1(2) . . ?
O4 C6 C23 111.85(18) . . ?
O4 C7 H7A 109.5 . . ?
O4 C7 H7B 109.5 . . ?
O4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S15 C11 S12 112.85(12) . . ?
C1 C11 S12 118.62(17) . . ?
C1 C11 S15 128.50(17) . . ?
S12 C13 S1 119.21(13) . . ?
C14 C13 S1 123.65(18) . . ?
C14 C13 S12 117.03(18) . . ?
S2 C14 S15 118.60(13) . . ?
C13 C14 S2 124.48(18) . . ?
C13 C14 S15 116.82(18) . . ?
C22 C21 C1 116.61(19) . . ?
C26 C21 C1 125.90(19) . . ?
C26 C21 C22 117.5(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C6 118.77(19) . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 C6 121.2(2) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C4 116.49(19) . . ?
C24 C25 C26 120.4(2) . . ?
C26 C25 C4 123.09(19) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(2) . . ?
C25 C26 H26 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C13 C14 S2 0.5(3) . . . . ?
S1 C13 C14 S15 -175.89(12) . . . . ?
S12 C13 C14 S2 176.63(12) . . . . ?
S12 C13 C14 S15 0.3(3) . . . . ?
O1 C4 C25 C24 9.2(3) . . . . ?
O1 C4 C25 C26 -169.2(2) . . . . ?
O2 C4 C25 C24 -171.44(19) . . . . ?
O2 C4 C25 C26 10.2(3) . . . . ?
O3 C6 C23 C22 6.1(3) . . . . ?
O3 C6 C23 C24 -173.1(2) . . . . ?
O4 C6 C23 C22 -173.78(18) . . . . ?
O4 C6 C23 C24 7.0(3) . . . . ?
C1 C21 C22 C23 177.65(19) . . . . ?
C1 C21 C26 C25 -177.0(2) . . . . ?
C2 S1 C13 S12 24.31(17) . . . . ?
C2 S1 C13 C14 -159.6(2) . . . . ?
C3 S2 C14 S15 -66.12(15) . . . . ?
C3 S2 C14 C13 117.6(2) . . . . ?
C4 C25 C26 C21 177.1(2) . . . . ?
C5 O2 C4 O1 -1.4(3) . . . . ?
C5 O2 C4 C25 179.31(17) . . . . ?
C6 C23 C24 C25 179.93(19) . . . . ?
C7 O4 C6 O3 0.1(3) . . . . ?
C7 O4 C6 C23 -179.96(18) . . . . ?
C11 S12 C13 S1 176.99(14) . . . . ?
C11 S12 C13 C14 0.7(2) . . . . ?
C11 S15 C14 S2 -177.64(13) . . . . ?
C11 S15 C14 C13 -1.0(2) . . . . ?
C11 C1 C21 C22 -180.0(2) . . . . ?
C11 C1 C21 C26 -1.0(4) . . . . ?
C13 S12 C11 S15 -1.33(14) . . . . ?
C13 S12 C11 C1 -179.48(18) . . . . ?
C14 S15 C11 S12 1.43(14) . . . . ?
C14 S15 C11 C1 179.4(2) . . . . ?
C21 C1 C11 S12 175.93(18) . . . . ?
C21 C1 C11 S15 -1.9(4) . . . . ?
C21 C22 C23 C6 -179.12(19) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C21 C26 C25 2.0(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C4 -178.63(19) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C21 -1.2(3) . . . . ?
C26 C21 C22 C23 -1.4(3) . . . . ?

_olex2_date_sample_data_collection 2016-04-11
_olex2_date_sample_submission    2016-04-06
_olex2_exptl_crystal_mounting_method 'mounted on a loop'
_olex2_submission_original_sample_id 9H
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.333
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_mun1039
_database_code_depnum_ccdc_archive 'CCDC 1503853'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H30 O8 S8'
_chemical_formula_sum            'C32 H30 O8 S8'
_chemical_formula_weight         799.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H30 S8 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.3602(9)
_cell_length_b                   9.8696(5)
_cell_length_c                   20.8727(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.315(4)
_cell_angle_gamma                90
_cell_volume                     3554.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6160
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3830
_cell_measurement_theta_min      2.3640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41o (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            .
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          .
_exptl_crystal_size_mid          .
_exptl_crystal_size_min          .
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22845
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 110.00   0.50   15.00    --   20.00  54.00   0.00  360
  2  ω    -70.00 110.00   0.50   15.00    --   20.00  54.00  90.00  360
  3  ω    -70.00 110.00   0.50   15.00    --   20.00  54.00 180.00  360
  4  ω    -70.00 110.00   0.50   15.00    --   20.00  54.00 270.00  360
;
_diffrn_measurement_device       'Rigaku Saturn 70'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0018740000
_diffrn_orient_matrix_UB_12      0.0701346000
_diffrn_orient_matrix_UB_13      0.0070307000
_diffrn_orient_matrix_UB_21      -0.0376085000
_diffrn_orient_matrix_UB_22      -0.0090462000
_diffrn_orient_matrix_UB_23      0.0095981000
_diffrn_orient_matrix_UB_31      0.0165022000
_diffrn_orient_matrix_UB_32      -0.0127383000
_diffrn_orient_matrix_UB_33      0.0320554000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2541
_reflns_number_total             3365
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41o (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41o (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41o (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²+5.8465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12C,H12A,H12B), C14(H14B,H14C,H14A), C16(H16C,H16A,
 H16B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.30305(5) 0.58967(12) 0.72543(4) 0.0579(3) Uani 1 1 d . . . . .
S2 S 0.39451(5) 0.67234(10) 0.84479(4) 0.0480(3) Uani 1 1 d . . . . .
S3 S 0.15056(6) 0.64763(14) 0.77185(6) 0.0785(4) Uani 1 1 d . . . . .
S4 S 0.25426(7) 0.72498(13) 0.91382(5) 0.0741(4) Uani 1 1 d . . . . .
O1 O 0.49300(15) 0.1593(2) 0.61213(11) 0.0547(6) Uani 1 1 d . . . . .
O2 O 0.45871(18) 0.2033(3) 0.50797(12) 0.0692(8) Uani 1 1 d . . . . .
O3 O 0.35307(15) 0.6385(3) 0.44657(10) 0.0581(7) Uani 1 1 d . . . . .
O4 O 0.34451(17) 0.8087(3) 0.51605(12) 0.0631(7) Uani 1 1 d . . . . .
C1 C 0.2516(2) 0.6439(4) 0.78795(18) 0.0526(9) Uani 1 1 d . . . . .
C2 C 0.2933(2) 0.6814(4) 0.84271(17) 0.0504(8) Uani 1 1 d . . . . .
C3 C 0.39655(18) 0.6177(3) 0.76448(14) 0.0380(7) Uani 1 1 d . . . . .
C4 C 0.46044(17) 0.5948(3) 0.73396(13) 0.0323(6) Uani 1 1 d . . . . .
C5 C 0.44673(16) 0.5527(3) 0.66492(13) 0.0315(6) Uani 1 1 d . . . . .
C6 C 0.46543(17) 0.4217(3) 0.64753(14) 0.0353(7) Uani 1 1 d . . . . .
H6 H 0.4880 0.3622 0.6787 0.042 Uiso 1 1 calc R . . . .
C7 C 0.45057(17) 0.3792(3) 0.58405(14) 0.0355(7) Uani 1 1 d . . . . .
C8 C 0.41800(17) 0.4679(3) 0.53719(14) 0.0392(7) Uani 1 1 d . . . . .
H8 H 0.4085 0.4394 0.4946 0.047 Uiso 1 1 calc R . . . .
C9 C 0.39967(17) 0.5980(3) 0.55355(14) 0.0370(7) Uani 1 1 d . . . . .
C10 C 0.41389(17) 0.6400(3) 0.61737(13) 0.0343(7) Uani 1 1 d . . . . .
H10 H 0.4012 0.7279 0.6284 0.041 Uiso 1 1 calc R . . . .
C11 C 0.1304(3) 0.4807(7) 0.7848(4) 0.130(3) Uani 1 1 d . . . . .
H11A H 0.1572 0.4250 0.7567 0.196 Uiso 1 1 calc GR . . . .
H11B H 0.0756 0.4658 0.7762 0.196 Uiso 1 1 calc GR . . . .
H11C H 0.1472 0.4577 0.8288 0.196 Uiso 1 1 calc GR . . . .
C12 C 0.2870(3) 0.8944(4) 0.9261(2) 0.0743(12) Uani 1 1 d . . . . .
H12C H 0.2631 0.9338 0.9610 0.111 Uiso 1 1 calc GR . . . .
H12A H 0.2733 0.9460 0.8876 0.111 Uiso 1 1 calc GR . . . .
H12B H 0.3422 0.8949 0.9364 0.111 Uiso 1 1 calc GR . . . .
C13 C 0.46734(19) 0.2398(3) 0.56321(16) 0.0441(8) Uani 1 1 d . . . . .
C14 C 0.5086(3) 0.0213(4) 0.5932(2) 0.0805(14) Uani 1 1 d . . . . .
H14B H 0.4616 -0.0195 0.5736 0.121 Uiso 1 1 calc GR . . . .
H14C H 0.5281 -0.0300 0.6306 0.121 Uiso 1 1 calc GR . . . .
H14A H 0.5465 0.0220 0.5630 0.121 Uiso 1 1 calc GR . . . .
C15 C 0.36297(19) 0.6950(4) 0.50449(15) 0.0449(8) Uani 1 1 d . . . . .
C16 C 0.3146(3) 0.7182(5) 0.39477(18) 0.0731(13) Uani 1 1 d . . . . .
H16C H 0.2674 0.7546 0.4077 0.110 Uiso 1 1 calc GR . . . .
H16A H 0.3029 0.6621 0.3574 0.110 Uiso 1 1 calc GR . . . .
H16B H 0.3478 0.7911 0.3847 0.110 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.744(4) . ?
S1 C3 1.756(3) . ?
S2 C2 1.755(4) . ?
S2 C3 1.765(3) . ?
S3 C1 1.750(4) . ?
S3 C11 1.712(7) . ?
S4 C2 1.752(4) . ?
S4 C12 1.775(5) . ?
O1 C13 1.332(4) . ?
O1 C14 1.452(4) . ?
O2 C13 1.202(4) . ?
O3 C15 1.325(4) . ?
O3 C16 1.441(4) . ?
O4 C15 1.199(4) . ?
C1 C2 1.336(5) . ?
C3 C4 1.357(4) . ?
C4 C4 1.460(6) 2_656 ?
C4 C5 1.493(4) . ?
C5 C6 1.391(4) . ?
C5 C10 1.388(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(4) . ?
C7 C8 1.386(4) . ?
C7 C13 1.481(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(4) . ?
C9 C10 1.391(4) . ?
C9 C15 1.492(4) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14A 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C3 97.31(16) . . ?
C2 S2 C3 96.70(16) . . ?
C11 S3 C1 99.6(2) . . ?
C2 S4 C12 101.91(19) . . ?
C13 O1 C14 114.1(3) . . ?
C15 O3 C16 117.2(3) . . ?
S1 C1 S3 116.6(2) . . ?
C2 C1 S1 116.8(3) . . ?
C2 C1 S3 126.6(3) . . ?
S4 C2 S2 118.1(2) . . ?
C1 C2 S2 117.0(3) . . ?
C1 C2 S4 124.7(3) . . ?
S1 C3 S2 112.02(17) . . ?
C4 C3 S1 121.1(2) . . ?
C4 C3 S2 126.8(2) . . ?
C3 C4 C4 124.1(3) . 2_656 ?
C3 C4 C5 116.6(3) . . ?
C4 C4 C5 119.0(3) 2_656 . ?
C6 C5 C4 119.6(3) . . ?
C10 C5 C4 121.8(3) . . ?
C10 C5 C6 118.7(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C13 122.6(3) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 C13 117.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 C15 121.4(3) . . ?
C10 C9 C15 118.9(3) . . ?
C5 C10 C9 121.0(3) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
S3 C11 H11A 109.5 . . ?
S3 C11 H11B 109.5 . . ?
S3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S4 C12 H12C 109.5 . . ?
S4 C12 H12A 109.5 . . ?
S4 C12 H12B 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C13 C7 112.9(3) . . ?
O2 C13 O1 123.5(3) . . ?
O2 C13 C7 123.6(3) . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
O1 C14 H14A 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14B C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
O3 C15 C9 111.0(3) . . ?
O4 C15 O3 124.5(3) . . ?
O4 C15 C9 124.5(3) . . ?
O3 C16 H16C 109.5 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16C C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 S2 0.3(4) . . . . ?
S1 C1 C2 S4 -174.2(2) . . . . ?
S1 C3 C4 C4 -169.78(13) . . . 2_656 ?
S1 C3 C4 C5 3.5(4) . . . . ?
S2 C3 C4 C4 8.5(4) . . . 2_656 ?
S2 C3 C4 C5 -178.3(2) . . . . ?
S3 C1 C2 S2 -177.9(2) . . . . ?
S3 C1 C2 S4 7.6(6) . . . . ?
C1 S1 C3 S2 3.9(2) . . . . ?
C1 S1 C3 C4 -177.6(3) . . . . ?
C2 S2 C3 S1 -3.7(2) . . . . ?
C2 S2 C3 C4 177.9(3) . . . . ?
C3 S1 C1 S3 175.8(2) . . . . ?
C3 S1 C1 C2 -2.6(3) . . . . ?
C3 S2 C2 S4 177.0(2) . . . . ?
C3 S2 C2 C1 2.1(3) . . . . ?
C3 C4 C5 C6 -111.3(3) . . . . ?
C3 C4 C5 C10 67.1(4) . . . . ?
C4 C4 C5 C6 62.3(3) 2_656 . . . ?
C4 C4 C5 C10 -119.3(2) 2_656 . . . ?
C4 C5 C6 C7 177.7(3) . . . . ?
C4 C5 C10 C9 -178.3(3) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C5 C6 C7 C13 -178.3(3) . . . . ?
C6 C5 C10 C9 0.1(4) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C6 C7 C13 O1 4.1(4) . . . . ?
C6 C7 C13 O2 -175.9(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C7 C8 C9 C15 -178.7(3) . . . . ?
C8 C7 C13 O1 -175.2(3) . . . . ?
C8 C7 C13 O2 4.8(5) . . . . ?
C8 C9 C10 C5 0.3(4) . . . . ?
C8 C9 C15 O3 -0.9(4) . . . . ?
C8 C9 C15 O4 178.7(3) . . . . ?
C10 C5 C6 C7 -0.8(4) . . . . ?
C10 C9 C15 O3 -179.5(3) . . . . ?
C10 C9 C15 O4 0.1(5) . . . . ?
C11 S3 C1 S1 82.1(4) . . . . ?
C11 S3 C1 C2 -99.6(5) . . . . ?
C12 S4 C2 S2 65.6(3) . . . . ?
C12 S4 C2 C1 -119.9(4) . . . . ?
C13 C7 C8 C9 178.8(3) . . . . ?
C14 O1 C13 O2 -1.0(5) . . . . ?
C14 O1 C13 C7 179.0(3) . . . . ?
C15 C9 C10 C5 178.9(3) . . . . ?
C16 O3 C15 O4 -2.6(5) . . . . ?
C16 O3 C15 C9 177.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;

# start Validation Reply Form
_vrf_PLAT053_mun1039             
;
PROBLEM: Minimum Crystal Dimension Missing (or Error) ...     Please Check
RESPONSE: While crystal dimensions were not recorded, the collimator was
carefully selected in order to match the beam size to the crystal size.
We recognize that this oversight is unfortunately, and greater care
will be taken in the future.
;
_vrf_PLAT054_mun1039             
;
PROBLEM: Medium  Crystal Dimension Missing (or Error) ...     Please Check
RESPONSE: While crystal dimensions were not recorded, the collimator was
carefully selected in order to match the beam size to the crystal size.
We recognize that this oversight is unfortunately, and greater care
will be taken in the future.
;
_vrf_PLAT055_mun1039             
;
PROBLEM: Maximum Crystal Dimension Missing (or Error) ...     Please Check
RESPONSE: While crystal dimensions were not recorded, the collimator was
carefully selected in order to match the beam size to the crystal size.
We recognize that this oversight is unfortunately, and greater care
will be taken in the future.
;
_vrf_PLAT220_mun1039             
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        4.2 Ratio 
RESPONSE: This is a terminal S-Me group. Attempts to model any disorder
yielded impossible bond lengths, even with the use of reasonable restraints.
It was decided that a slightly large ellipsoid, with supporting 
characterizations to show that this has not be incorrectly assigned as a
wrong element, were preferable to the use of heavy constraints or 
restraints on a minor disorder component.
;
_vrf_PLAT222_mun1039             
;
PROBLEM: Non-Solvent Resd 1   H Uiso(max)/Uiso(min) Range        4.8 Ratio 
RESPONSE: This hydrogen atoms is attached to a terminal S-Me group, and
was refined on a riding model.
;
_vrf_PLAT340_mun1039             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00417 Ang.  
RESPONSE: All metrics are reported with their associated standard 
uncertainties.
;
_vrf_PLAT906_mun1039             
;
PROBLEM: Large K value in the Analysis of Variance ......      6.246 Check 
RESPONSE: This value is for the Fc/Fc(max) group between 0.000 and 0.007.
This K value likely results from contributions of essentially unobserved 
reflections. For all other Fc/Fc(max) groups, K ranges from 0.963 to 1.474.
;
_vrf_PLAT083_mun1039             
;
PROBLEM: 
RESPONSE: This likely results from contributions of essentially unobserved 
reflections at higher resolution limits.
;
_vrf_PLAT910_mun1039             
;
PROBLEM: 
RESPONSE: This represents a very small number of reflections as compared
with the total number of reflections that were collected.
;
_vrf_PLAT933_mun1039             
;
PROBLEM: 
RESPONSE: One anomalous low angle reflection, that was likely obstructed
by the beamstop, was omitted.
;
_vrf_PLAT978_mun1039             
;
PROBLEM: 
RESPONSE: This is expected when all electron density outside the main
framework is accounted for.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ha23_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1503854'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H102 O8 S8, 2(Au Cl4)'
_chemical_formula_sum            'C68 H102 Au2 Cl8 O8 S8'
_chemical_formula_weight         1981.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0620(10)
_cell_length_b                   10.7865(12)
_cell_length_c                   22.897(3)
_cell_angle_alpha                84.698(2)
_cell_angle_beta                 80.375(2)
_cell_angle_gamma                70.592(2)
_cell_volume                     2079.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7095
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.73

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    4.029
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4794
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38362
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.589
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9476
_reflns_number_gt                7778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+1.5875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9476
_refine_ls_number_parameters     432
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.96905(2) 0.30678(2) 0.33772(2) 0.02800(6) Uani 1 1 d . . . . .
Cl1 Cl 0.72596(14) 0.45173(13) 0.32583(6) 0.0533(3) Uani 1 1 d . . . . .
Cl2 Cl 1.02191(16) 0.26766(14) 0.23909(5) 0.0509(3) Uani 1 1 d . . . . .
Cl3 Cl 1.20994(13) 0.16067(11) 0.34924(6) 0.0431(3) Uani 1 1 d . . . . .
Cl4 Cl 0.91972(13) 0.34278(10) 0.43721(5) 0.0369(2) Uani 1 1 d . . . . .
S1 S 0.30366(12) 0.50177(9) 0.40650(4) 0.0256(2) Uani 1 1 d . . . . .
S2 S 0.42169(12) 0.71872(9) 0.38682(4) 0.0262(2) Uani 1 1 d . . . . .
S3 S 0.12667(12) 0.56734(11) 0.30355(5) 0.0329(2) Uani 1 1 d . . . . .
O1 O 0.4302(3) 1.0355(3) 0.62109(13) 0.0313(7) Uani 1 1 d . . . . .
O2 O 0.2759(3) 0.9079(3) 0.63853(13) 0.0315(7) Uani 1 1 d . . . . .
O3 O 0.9676(3) 0.7245(3) 0.42221(13) 0.0342(7) Uani 1 1 d . . . . .
O4 O 0.8820(3) 0.9212(3) 0.46361(13) 0.0289(6) Uani 1 1 d . . . . .
C0AA C 0.4093(4) 0.5847(3) 0.43085(17) 0.0218(8) Uani 1 1 d . . . . .
C2AA C 0.2567(4) 0.5996(4) 0.34439(17) 0.0245(8) Uani 1 1 d . . . . .
C3AA C 0.3163(5) 0.7018(4) 0.33372(17) 0.0258(8) Uani 1 1 d . . . . .
C4AA C 0.4865(4) 0.5579(3) 0.48359(17) 0.0231(8) Uani 1 1 d . . . . .
C5AA C 0.5378(4) 0.6669(3) 0.50024(17) 0.0211(8) Uani 1 1 d . . . . .
C6AA C 0.4434(4) 0.7510(3) 0.54456(17) 0.0223(8) Uani 1 1 d . . . . .
H6AA H 0.3475 0.7390 0.5638 0.027 Uiso 1 1 calc R U . . .
C7AA C 0.4897(4) 0.8523(3) 0.56045(17) 0.0212(8) Uani 1 1 d . . . . .
C8AA C 0.6284(4) 0.8712(3) 0.53050(17) 0.0221(8) Uani 1 1 d . . . . .
H8AA H 0.6586 0.9422 0.5402 0.027 Uiso 1 1 calc R U . . .
C9AA C 0.7221(4) 0.7876(3) 0.48687(17) 0.0219(8) Uani 1 1 d . . . . .
C1AA C 0.6778(4) 0.6844(3) 0.47158(17) 0.0221(8) Uani 1 1 d . . . . .
H1AA H 0.7428 0.6264 0.4418 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3980(4) 0.9417(3) 0.60957(17) 0.0233(8) Uani 1 1 d . . . . .
C12 C 0.1811(5) 0.9933(4) 0.6856(2) 0.0382(11) Uani 1 1 d . . . . .
H12A H 0.1374 1.0828 0.6691 0.057 Uiso 1 1 calc R U . . .
H12B H 0.2472 0.9937 0.7153 0.057 Uiso 1 1 calc R U . . .
H12C H 0.0945 0.9611 0.7042 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8711(5) 0.8044(4) 0.45415(18) 0.0262(8) Uani 1 1 d . . . . .
C14 C 1.0253(5) 0.9462(4) 0.4341(2) 0.0362(10) Uani 1 1 d . . . . .
H14A H 1.0444 0.9230 0.3925 0.054 Uiso 1 1 calc R U . . .
H14B H 1.1151 0.8928 0.4537 0.054 Uiso 1 1 calc R U . . .
H14C H 1.0126 1.0395 0.4362 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2570(6) 0.5079(5) 0.2352(2) 0.0385(11) Uani 1 1 d . . . . .
H15A H 0.1948 0.4869 0.2081 0.046 Uiso 1 1 calc R U . . .
H15B H 0.2952 0.5796 0.2158 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3981(6) 0.3883(5) 0.2431(2) 0.0399(11) Uani 1 1 d . . . . .
H16A H 0.3613 0.3190 0.2660 0.048 Uiso 1 1 calc R U . . .
H16B H 0.4673 0.4115 0.2663 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4936(6) 0.3341(5) 0.1846(2) 0.0493(13) Uani 1 1 d . . . . .
H17A H 0.5337 0.4023 0.1623 0.059 Uiso 1 1 calc R U . . .
H17B H 0.4234 0.3140 0.1607 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6325(6) 0.2104(5) 0.1925(2) 0.0476(12) Uani 1 1 d . . . . .
H18A H 0.7027 0.2319 0.2159 0.057 Uiso 1 1 calc R U . . .
H18B H 0.5916 0.1440 0.2160 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7309(7) 0.1492(6) 0.1358(3) 0.0614(15) Uani 1 1 d . . . . .
H19A H 0.7680 0.2163 0.1111 0.074 Uiso 1 1 calc R U . . .
H19B H 0.6633 0.1219 0.1133 0.074 Uiso 1 1 calc R U . . .
C20 C 0.8744(6) 0.0296(5) 0.1465(2) 0.0504(13) Uani 1 1 d . . . . .
H20A H 0.9444 0.0580 0.1674 0.060 Uiso 1 1 calc R U . . .
H20B H 0.8375 -0.0354 0.1730 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9693(7) -0.0364(5) 0.0907(2) 0.0552(14) Uani 1 1 d . . . . .
H21A H 1.0066 0.0285 0.0644 0.066 Uiso 1 1 calc R U . . .
H21B H 0.8993 -0.0647 0.0698 0.066 Uiso 1 1 calc R U . . .
C22 C 1.1111(6) -0.1551(5) 0.1017(2) 0.0498(13) Uani 1 1 d . . . . .
H22A H 1.0733 -0.2209 0.1272 0.060 Uiso 1 1 calc R U . . .
H22B H 1.1793 -0.1273 0.1237 0.060 Uiso 1 1 calc R U . . .
C23 C 1.2100(7) -0.2202(6) 0.0456(3) 0.0629(16) Uani 1 1 d . . . . .
H23A H 1.2486 -0.1547 0.0202 0.076 Uiso 1 1 calc R U . . .
H23B H 1.1418 -0.2477 0.0235 0.076 Uiso 1 1 calc R U . . .
C24 C 1.3512(8) -0.3395(7) 0.0570(3) 0.085(2) Uani 1 1 d . . . . .
H24A H 1.4094 -0.3763 0.0191 0.127 Uiso 1 1 calc R U . . .
H24B H 1.4211 -0.3129 0.0779 0.127 Uiso 1 1 calc R U . . .
H24C H 1.3142 -0.4060 0.0812 0.127 Uiso 1 1 calc R U . . .
S4 S 0.27241(14) 0.81434(11) 0.27466(5) 0.0356(2) Uani 1 1 d . . . . .
C25 C 0.4291(6) 0.8883(4) 0.2648(2) 0.0419(11) Uani 1 1 d . . . . .
H25A H 0.4053 0.9613 0.2346 0.050 Uiso 1 1 calc R U . . .
H25B H 0.4275 0.9269 0.3026 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5919(6) 0.7974(5) 0.2464(2) 0.0513(13) Uani 1 1 d . . . . .
H26A H 0.6248 0.7378 0.2807 0.062 Uiso 1 1 calc R U . . .
H26B H 0.6638 0.8507 0.2374 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7873(8) 0.6436(7) 0.1713(3) 0.0688(17) Uani 1 1 d . . . . .
H28A H 0.8347 0.7100 0.1517 0.083 Uiso 1 1 calc R U . . .
H28B H 0.8420 0.6056 0.2060 0.083 Uiso 1 1 calc R U . . .
C27 C 0.6176(7) 0.7136(6) 0.1938(3) 0.0628(16) Uani 1 1 d . . . . .
H27A H 0.5628 0.6474 0.2051 0.075 Uiso 1 1 calc R U . . .
H27B H 0.5680 0.7704 0.1612 0.075 Uiso 1 1 calc R U . . .
C29 C 0.8222(8) 0.5376(8) 0.1296(3) 0.078(2) Uani 1 1 d . . . . .
H29A H 0.7565 0.5718 0.0976 0.094 Uiso 1 1 calc R U . . .
H29B H 0.7890 0.4650 0.1510 0.094 Uiso 1 1 calc R U . . .
C30 C 0.9915(8) 0.4817(8) 0.1017(3) 0.085(2) Uani 1 1 d D . . . .
H30A H 1.0162 0.5493 0.0732 0.102 Uiso 0.318(13) 1 calc R U P A 1
H30B H 1.0584 0.4682 0.1333 0.102 Uiso 0.318(13) 1 calc R U P A 1
H30C H 1.0162 0.5493 0.0732 0.102 Uiso 0.103(9) 1 calc R U P A 2
H30D H 1.0584 0.4682 0.1333 0.102 Uiso 0.103(9) 1 calc R U P A 2
H30E H 1.0162 0.5493 0.0732 0.102 Uiso 0.578(13) 1 calc R U P A 3
H30F H 1.0584 0.4682 0.1333 0.102 Uiso 0.578(13) 1 calc R U P A 3
C31A C 1.0401(10) 0.3593(10) 0.0708(4) 0.128(4) Uani 0.318(13) 1 d D . P A 1
H31A H 0.9515 0.3683 0.0489 0.153 Uiso 0.318(13) 1 calc R U P A 1
H31B H 1.0350 0.2918 0.1028 0.153 Uiso 0.318(13) 1 calc R U P A 1
C32A C 1.183(2) 0.294(2) 0.0294(8) 0.104(4) Uiso 0.318(13) 1 d D . P A 1
H32A H 1.2166 0.3628 0.0048 0.125 Uiso 0.318(13) 1 calc R U P A 1
H32B H 1.1536 0.2420 0.0025 0.125 Uiso 0.318(13) 1 calc R U P A 1
C33A C 1.324(2) 0.203(3) 0.0562(16) 0.161(7) Uiso 0.318(13) 1 d D . P A 1
H33A H 1.3981 0.1484 0.0245 0.193 Uiso 0.318(13) 1 calc R U P A 1
H33B H 1.3795 0.2584 0.0697 0.193 Uiso 0.318(13) 1 calc R U P A 1
C34A C 1.291(4) 0.113(4) 0.1073(16) 0.163(8) Uiso 0.318(13) 1 d D . P A 1
H34A H 1.3909 0.0599 0.1210 0.244 Uiso 0.318(13) 1 calc R U P A 1
H34B H 1.2213 0.1661 0.1399 0.244 Uiso 0.318(13) 1 calc R U P A 1
H34C H 1.2400 0.0558 0.0945 0.244 Uiso 0.318(13) 1 calc R U P A 1
C31B C 1.0401(10) 0.3593(10) 0.0708(4) 0.128(4) Uani 0.103(9) 1 d D . P A 2
H31C H 0.9652 0.3674 0.0427 0.153 Uiso 0.103(9) 1 calc R U P A 2
H31D H 1.0319 0.2877 0.1002 0.153 Uiso 0.103(9) 1 calc R U P A 2
C32B C 1.207(3) 0.320(6) 0.037(3) 0.104(4) Uiso 0.103(9) 1 d D . P A 2
H32C H 1.2571 0.3861 0.0428 0.125 Uiso 0.103(9) 1 calc R U P A 2
H32D H 1.2703 0.2343 0.0532 0.125 Uiso 0.103(9) 1 calc R U P A 2
C33B C 1.213(10) 0.309(7) -0.029(2) 0.161(7) Uiso 0.103(9) 1 d D . P A 2
H33C H 1.1036 0.3389 -0.0389 0.193 Uiso 0.103(9) 1 calc R U P A 2
H33D H 1.2679 0.3687 -0.0515 0.193 Uiso 0.103(9) 1 calc R U P A 2
C34B C 1.297(14) 0.170(8) -0.050(3) 0.163(8) Uiso 0.103(9) 1 d D . P A 2
H34D H 1.2978 0.1683 -0.0928 0.244 Uiso 0.103(9) 1 calc R U P A 2
H34E H 1.4065 0.1409 -0.0416 0.244 Uiso 0.103(9) 1 calc R U P A 2
H34F H 1.2422 0.1111 -0.0290 0.244 Uiso 0.103(9) 1 calc R U P A 2
C31C C 1.0401(10) 0.3593(10) 0.0708(4) 0.128(4) Uani 0.578(13) 1 d D . P A 3
H31E H 0.9832 0.3723 0.0363 0.153 Uiso 0.578(13) 1 calc R U P A 3
H31F H 1.0127 0.2904 0.0977 0.153 Uiso 0.578(13) 1 calc R U P A 3
C32C C 1.2203(13) 0.3147(12) 0.0497(8) 0.104(4) Uiso 0.578(13) 1 d D . P A 3
H32E H 1.2439 0.3769 0.0179 0.125 Uiso 0.578(13) 1 calc R U P A 3
H32F H 1.2748 0.3189 0.0832 0.125 Uiso 0.578(13) 1 calc R U P A 3
C33C C 1.286(2) 0.1760(14) 0.0267(8) 0.161(7) Uiso 0.578(13) 1 d D . P A 3
H33E H 1.2014 0.1535 0.0123 0.193 Uiso 0.578(13) 1 calc R U P A 3
H33F H 1.3716 0.1717 -0.0069 0.193 Uiso 0.578(13) 1 calc R U P A 3
C34C C 1.349(3) 0.0789(17) 0.0752(10) 0.163(8) Uiso 0.578(13) 1 d D . P A 3
H34G H 1.3913 -0.0099 0.0599 0.244 Uiso 0.578(13) 1 calc R U P A 3
H34H H 1.4341 0.1007 0.0891 0.244 Uiso 0.578(13) 1 calc R U P A 3
H34I H 1.2641 0.0825 0.1082 0.244 Uiso 0.578(13) 1 calc R U P A 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl3 2.2689(11) . ?
Au1 Cl2 2.2777(13) . ?
Au1 Cl1 2.2813(12) . ?
Au1 Cl4 2.2907(11) . ?
S1 C0AA 1.694(4) . ?
S1 C2AA 1.716(4) . ?
S2 C0AA 1.708(4) . ?
S2 C3AA 1.723(4) . ?
S3 C2AA 1.756(4) . ?
S3 C15 1.822(5) . ?
O1 C11 1.203(4) . ?
O2 C11 1.332(5) . ?
O2 C12 1.447(5) . ?
O3 C13 1.201(5) . ?
O4 C13 1.337(4) . ?
O4 C14 1.456(5) . ?
C0AA C4AA 1.454(5) . ?
C2AA C3AA 1.368(5) . ?
C3AA S4 1.737(4) . ?
C4AA C4AA 1.368(8) 2_666 ?
C4AA C5AA 1.500(5) . ?
C5AA C1AA 1.390(5) . ?
C5AA C6AA 1.396(5) . ?
C6AA C7AA 1.390(5) . ?
C6AA H6AA 0.9500 . ?
C7AA C8AA 1.396(5) . ?
C7AA C11 1.497(5) . ?
C8AA C9AA 1.380(5) . ?
C8AA H8AA 0.9500 . ?
C9AA C1AA 1.393(5) . ?
C9AA C13 1.489(5) . ?
C1AA H1AA 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.506(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.516(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.533(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.507(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S4 C25 1.821(4) . ?
C25 C26 1.491(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.513(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C29 1.477(8) . ?
C28 C27 1.495(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C30 1.501(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31C 1.456(11) . ?
C30 C31B 1.456(11) . ?
C30 C31A 1.456(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30E 0.9900 . ?
C30 H30F 0.9900 . ?
C31A C32A 1.478(9) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.511(10) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.506(10) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C31B C32B 1.525(10) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.522(10) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.520(10) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C31C C32C 1.545(9) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C C33C 1.523(9) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
C33C C34C 1.503(10) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34C H34G 0.9800 . ?
C34C H34H 0.9800 . ?
C34C H34I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Au1 Cl2 89.19(5) . . ?
Cl3 Au1 Cl1 179.33(5) . . ?
Cl2 Au1 Cl1 90.53(5) . . ?
Cl3 Au1 Cl4 89.80(4) . . ?
Cl2 Au1 Cl4 178.95(5) . . ?
Cl1 Au1 Cl4 90.48(5) . . ?
C0AA S1 C2AA 97.48(19) . . ?
C0AA S2 C3AA 97.46(19) . . ?
C2AA S3 C15 101.5(2) . . ?
C11 O2 C12 115.2(3) . . ?
C13 O4 C14 115.4(3) . . ?
C4AA C0AA S1 128.8(3) . . ?
C4AA C0AA S2 117.3(3) . . ?
S1 C0AA S2 113.9(2) . . ?
C3AA C2AA S1 116.2(3) . . ?
C3AA C2AA S3 125.9(3) . . ?
S1 C2AA S3 117.7(2) . . ?
C2AA C3AA S2 114.9(3) . . ?
C2AA C3AA S4 121.9(3) . . ?
S2 C3AA S4 122.9(2) . . ?
C4AA C4AA C0AA 123.7(4) 2_666 . ?
C4AA C4AA C5AA 120.9(4) 2_666 . ?
C0AA C4AA C5AA 115.3(3) . . ?
C1AA C5AA C6AA 120.3(3) . . ?
C1AA C5AA C4AA 120.3(3) . . ?
C6AA C5AA C4AA 119.4(3) . . ?
C7AA C6AA C5AA 120.0(3) . . ?
C7AA C6AA H6AA 120.0 . . ?
C5AA C6AA H6AA 120.0 . . ?
C6AA C7AA C8AA 119.4(3) . . ?
C6AA C7AA C11 122.6(3) . . ?
C8AA C7AA C11 118.0(3) . . ?
C9AA C8AA C7AA 120.6(3) . . ?
C9AA C8AA H8AA 119.7 . . ?
C7AA C8AA H8AA 119.7 . . ?
C8AA C9AA C1AA 120.2(3) . . ?
C8AA C9AA C13 122.1(3) . . ?
C1AA C9AA C13 117.6(3) . . ?
C5AA C1AA C9AA 119.5(3) . . ?
C5AA C1AA H1AA 120.3 . . ?
C9AA C1AA H1AA 120.3 . . ?
O1 C11 O2 123.6(4) . . ?
O1 C11 C7AA 123.4(4) . . ?
O2 C11 C7AA 113.0(3) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 O4 124.2(4) . . ?
O3 C13 C9AA 124.5(3) . . ?
O4 C13 C9AA 111.3(3) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 S3 114.8(3) . . ?
C16 C15 H15A 108.6 . . ?
S3 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
S3 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 112.9(4) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C18 112.9(4) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 115.7(5) . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 C20 113.3(5) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 114.0(5) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 113.7(5) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 114.1(5) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 113.8(5) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3AA S4 C25 103.6(2) . . ?
C26 C25 S4 115.5(3) . . ?
C26 C25 H25A 108.4 . . ?
S4 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
S4 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 117.7(5) . . ?
C25 C26 H26A 107.9 . . ?
C27 C26 H26A 107.9 . . ?
C25 C26 H26B 107.9 . . ?
C27 C26 H26B 107.9 . . ?
H26A C26 H26B 107.2 . . ?
C29 C28 C27 117.7(5) . . ?
C29 C28 H28A 107.9 . . ?
C27 C28 H28A 107.9 . . ?
C29 C28 H28B 107.9 . . ?
C27 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
C28 C27 C26 114.4(5) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 C29 C30 116.3(6) . . ?
C28 C29 H29A 108.2 . . ?
C30 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C31C C30 C29 118.7(7) . . ?
C31B C30 C29 118.7(7) . . ?
C31A C30 C29 118.7(7) . . ?
C31A C30 H30A 107.6 . . ?
C29 C30 H30A 107.6 . . ?
C31A C30 H30B 107.6 . . ?
C29 C30 H30B 107.6 . . ?
H30A C30 H30B 107.1 . . ?
C31B C30 H30C 107.6 . . ?
C29 C30 H30C 107.6 . . ?
C31B C30 H30D 107.6 . . ?
C29 C30 H30D 107.6 . . ?
H30C C30 H30D 107.1 . . ?
C31C C30 H30E 107.6 . . ?
C29 C30 H30E 107.6 . . ?
C31C C30 H30F 107.6 . . ?
C29 C30 H30F 107.6 . . ?
H30E C30 H30F 107.1 . . ?
C30 C31A C32A 132.1(13) . . ?
C30 C31A H31A 104.2 . . ?
C32A C31A H31A 104.2 . . ?
C30 C31A H31B 104.2 . . ?
C32A C31A H31B 104.2 . . ?
H31A C31A H31B 105.5 . . ?
C31A C32A C33A 117.2(14) . . ?
C31A C32A H32A 108.0 . . ?
C33A C32A H32A 108.0 . . ?
C31A C32A H32B 108.0 . . ?
C33A C32A H32B 108.0 . . ?
H32A C32A H32B 107.2 . . ?
C34A C33A C32A 116.7(15) . . ?
C34A C33A H33A 108.1 . . ?
C32A C33A H33A 108.1 . . ?
C34A C33A H33B 108.1 . . ?
C32A C33A H33B 108.1 . . ?
H33A C33A H33B 107.3 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C30 C31B C32B 115.0(16) . . ?
C30 C31B H31C 108.5 . . ?
C32B C31B H31C 108.5 . . ?
C30 C31B H31D 108.5 . . ?
C32B C31B H31D 108.5 . . ?
H31C C31B H31D 107.5 . . ?
C33B C32B C31B 113.4(16) . . ?
C33B C32B H32C 108.9 . . ?
C31B C32B H32C 108.9 . . ?
C33B C32B H32D 108.9 . . ?
C31B C32B H32D 108.9 . . ?
H32C C32B H32D 107.7 . . ?
C34B C33B C32B 112.6(16) . . ?
C34B C33B H33C 109.1 . . ?
C32B C33B H33C 109.1 . . ?
C34B C33B H33D 109.1 . . ?
C32B C33B H33D 109.1 . . ?
H33C C33B H33D 107.8 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C30 C31C C32C 110.0(8) . . ?
C30 C31C H31E 109.7 . . ?
C32C C31C H31E 109.7 . . ?
C30 C31C H31F 109.7 . . ?
C32C C31C H31F 109.7 . . ?
H31E C31C H31F 108.2 . . ?
C33C C32C C31C 113.5(11) . . ?
C33C C32C H32E 108.9 . . ?
C31C C32C H32E 108.9 . . ?
C33C C32C H32F 108.9 . . ?
C31C C32C H32F 108.9 . . ?
H32E C32C H32F 107.7 . . ?
C34C C33C C32C 110.2(12) . . ?
C34C C33C H33E 109.6 . . ?
C32C C33C H33E 109.6 . . ?
C34C C33C H33F 109.6 . . ?
C32C C33C H33F 109.6 . . ?
H33E C33C H33F 108.1 . . ?
C33C C34C H34G 109.5 . . ?
C33C C34C H34H 109.5 . . ?
H34G C34C H34H 109.5 . . ?
C33C C34C H34I 109.5 . . ?
H34G C34C H34I 109.5 . . ?
H34H C34C H34I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2AA S1 C0AA C4AA 179.1(3) . . . . ?
C2AA S1 C0AA S2 0.2(2) . . . . ?
C3AA S2 C0AA C4AA 179.5(3) . . . . ?
C3AA S2 C0AA S1 -1.4(2) . . . . ?
C0AA S1 C2AA C3AA 1.6(3) . . . . ?
C0AA S1 C2AA S3 -174.0(2) . . . . ?
C15 S3 C2AA C3AA 72.7(4) . . . . ?
C15 S3 C2AA S1 -112.2(3) . . . . ?
S1 C2AA C3AA S2 -2.8(4) . . . . ?
S3 C2AA C3AA S2 172.4(2) . . . . ?
S1 C2AA C3AA S4 -177.0(2) . . . . ?
S3 C2AA C3AA S4 -1.8(5) . . . . ?
C0AA S2 C3AA C2AA 2.5(3) . . . . ?
C0AA S2 C3AA S4 176.6(3) . . . . ?
S1 C0AA C4AA C4AA 14.4(7) . . . 2_666 ?
S2 C0AA C4AA C4AA -166.7(4) . . . 2_666 ?
S1 C0AA C4AA C5AA -166.2(3) . . . . ?
S2 C0AA C4AA C5AA 12.7(4) . . . . ?
C4AA C4AA C5AA C1AA 98.8(6) 2_666 . . . ?
C0AA C4AA C5AA C1AA -80.7(4) . . . . ?
C4AA C4AA C5AA C6AA -81.5(6) 2_666 . . . ?
C0AA C4AA C5AA C6AA 99.1(4) . . . . ?
C1AA C5AA C6AA C7AA -0.4(6) . . . . ?
C4AA C5AA C6AA C7AA 179.9(3) . . . . ?
C5AA C6AA C7AA C8AA 1.9(6) . . . . ?
C5AA C6AA C7AA C11 -177.0(3) . . . . ?
C6AA C7AA C8AA C9AA -2.2(6) . . . . ?
C11 C7AA C8AA C9AA 176.7(3) . . . . ?
C7AA C8AA C9AA C1AA 1.0(6) . . . . ?
C7AA C8AA C9AA C13 -179.8(4) . . . . ?
C6AA C5AA C1AA C9AA -0.9(6) . . . . ?
C4AA C5AA C1AA C9AA 178.8(3) . . . . ?
C8AA C9AA C1AA C5AA 0.6(6) . . . . ?
C13 C9AA C1AA C5AA -178.7(3) . . . . ?
C12 O2 C11 O1 0.5(6) . . . . ?
C12 O2 C11 C7AA -178.6(3) . . . . ?
C6AA C7AA C11 O1 -174.5(4) . . . . ?
C8AA C7AA C11 O1 6.6(6) . . . . ?
C6AA C7AA C11 O2 4.5(5) . . . . ?
C8AA C7AA C11 O2 -174.4(3) . . . . ?
C14 O4 C13 O3 -2.5(6) . . . . ?
C14 O4 C13 C9AA 179.1(3) . . . . ?
C8AA C9AA C13 O3 168.8(4) . . . . ?
C1AA C9AA C13 O3 -11.9(6) . . . . ?
C8AA C9AA C13 O4 -12.8(5) . . . . ?
C1AA C9AA C13 O4 166.5(3) . . . . ?
C2AA S3 C15 C16 58.7(4) . . . . ?
S3 C15 C16 C17 174.0(3) . . . . ?
C15 C16 C17 C18 -177.9(4) . . . . ?
C16 C17 C18 C19 178.6(5) . . . . ?
C17 C18 C19 C20 176.7(5) . . . . ?
C18 C19 C20 C21 177.2(5) . . . . ?
C19 C20 C21 C22 -179.8(5) . . . . ?
C20 C21 C22 C23 -178.4(5) . . . . ?
C21 C22 C23 C24 -179.6(5) . . . . ?
C2AA C3AA S4 C25 -160.5(3) . . . . ?
S2 C3AA S4 C25 25.8(3) . . . . ?
C3AA S4 C25 C26 64.6(4) . . . . ?
S4 C25 C26 C27 50.4(6) . . . . ?
C29 C28 C27 C26 166.4(6) . . . . ?
C25 C26 C27 C28 169.5(5) . . . . ?
C27 C28 C29 C30 172.1(6) . . . . ?
C28 C29 C30 C31C 166.7(8) . . . . ?
C28 C29 C30 C31B 166.7(8) . . . . ?
C28 C29 C30 C31A 166.7(8) . . . . ?
C29 C30 C31A C32A 165.7(14) . . . . ?
C30 C31A C32A C33A 87(3) . . . . ?
C31A C32A C33A C34A 42(4) . . . . ?
C29 C30 C31B C32B 172(3) . . . . ?
C30 C31B C32B C33B -120(4) . . . . ?
C31B C32B C33B C34B -116(7) . . . . ?
C29 C30 C31C C32C -175.8(10) . . . . ?
C30 C31C C32C C33C 169.8(12) . . . . ?
C31C C32C C33C C34C -95(2) . . . . ?

_refine_diff_density_max         1.636
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.111



# start Validation Reply Form
_vrf_PLAT411_ha23_0m_a           
;
PROBLEM: Short Inter H...H Contact  H29A   ..  H33D    ..       1.20 Ang.  
RESPONSE: The terminus of this C10 chain is disordered over three positions;
the intermolecular contact is between atoms of two different chains. 
;
_vrf_PLAT201_ha23_0m_a           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: These isotropic non-H atoms are carbon atoms, which are disordered
over three positions. It doesn't make sense to refine them anisotropically. 
;
_vrf_PLAT220_ha23_0m_a           
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        7.8 Ratio 
RESPONSE: Our best efforts were made to find an appropriate model for the
terminal three-C chain, but this tail end of the molecule is extremely
disordered. 
;
_vrf_PLAT222_ha23_0m_a           
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...        9.0 Ratio 
RESPONSE: Our best efforts were made to find an appropriate model for the
terminal three-C chain, but this tail end of the molecule is extremely
disordered. 
;
_vrf_PLAT413_ha23_0m_a           
;
PROBLEM: Short Inter XH3 .. XHn     H21B   ..  H34F    ..       1.92 Ang.  
RESPONSE: The disorder model means that some hydrogen atoms may appear to 
be in close contact with other atoms. 
;
# end Validation Reply Form
