# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_global

data_wdh1011
#TrackingRef '19491_web_deposit_cif_file_0_VanMeerveltLuc_1366058666.WDH1011_fin.cif'

_audit_creation_date             2013-04-10
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         
'0.5(C H2 Cl1.47), 0.26(Cl1), 0.5(C0.53 H1.11 Cl0.55), 0.5(C0.48 H0.81 Cl1.45), C32 H32 O8 S8'
_chemical_formula_sum            'C33 H33.96 Cl2 O8 S8'
_chemical_formula_weight         885.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H32 O8 S8'
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'
Cl Cl 0.1484 0.1585 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.2168(4)
_cell_length_b                   14.4704(5)
_cell_length_c                   23.0473(9)
_cell_angle_alpha                74.053(3)
_cell_angle_beta                 77.801(3)
_cell_angle_gamma                86.239(3)
_cell_volume                     3829.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14527
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1513
_cell_measurement_theta_min      2.7986
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31867
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.80
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -47.00 12.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 77.0000 60.0000 59

#__ type_ start__ end____ width___ exp.time_
2 omega -19.00 23.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 -99.0000 90.0000 42

#__ type_ start__ end____ width___ exp.time_
3 omega -86.00 1.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 -57.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
4 omega 24.00 52.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 57.0000 -30.0000 28

#__ type_ start__ end____ width___ exp.time_
5 omega -42.00 87.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.8701 0.0000 -180.0000 129

#__ type_ start__ end____ width___ exp.time_
6 omega 2.00 57.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.8701 -99.0000 -30.0000 55
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0141124000
_diffrn_orient_matrix_UB_12      -0.0223590000
_diffrn_orient_matrix_UB_13      -0.0212064000
_diffrn_orient_matrix_UB_21      -0.0458871000
_diffrn_orient_matrix_UB_22      0.0322305000
_diffrn_orient_matrix_UB_23      -0.0036994000
_diffrn_orient_matrix_UB_31      0.0349839000
_diffrn_orient_matrix_UB_32      0.0325625000
_diffrn_orient_matrix_UB_33      -0.0245853000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_reflns_number_gt                14749
_reflns_number_total             17402
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         17402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+1.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1A Cl 0.57610(7) 0.35503(8) 0.58158(6) 0.0378(5) Uani 0.885(10) 1 d P A 1
Cl1B Cl 0.604(3) 0.324(3) 0.5601(14) 0.127(11) Uani 0.115(10) 1 d P A 2
H33A H 0.721(3) 0.252(2) 0.5611(16) 0.103(13) Uiso 1 1 d . B 1
Cl2A Cl 0.6565(7) 0.1866(5) 0.6602(4) 0.0478(12) Uani 0.59(7) 1 d P A 1
Cl2B Cl 0.6466(12) 0.1775(10) 0.6644(4) 0.064(2) Uani 0.41(7) 1 d P A 2
Cl4A Cl 0.8969(15) 0.778(3) 0.8413(11) 0.073(3) Uani 0.28(4) 1 d P C 1
Cl4B Cl 0.8873(3) 0.7998(3) 0.83325(17) 0.0400(8) Uani 0.72(4) 1 d P C 2
Cl5A Cl 0.9374(10) 0.594(4) 0.9280(16) 0.075(4) Uani 0.26(4) 1 d P C 1
Cl5B Cl 0.9414(3) 0.61935(18) 0.91640(16) 0.0338(9) Uani 0.74(4) 1 d P C 2
S1 S 0.50242(4) 0.45075(3) 0.29653(2) 0.01897(10) Uani 1 1 d . . .
S2 S 0.59354(4) 0.56080(3) 0.23450(2) 0.01749(10) Uani 1 1 d . . .
S3 S 0.73752(4) 0.80888(3) 0.39309(2) 0.01968(10) Uani 1 1 d . . .
S4 S 0.69754(4) 0.94824(3) 0.35746(2) 0.01942(10) Uani 1 1 d . . .
S5 S 0.20314(4) 1.02818(3) 0.48975(2) 0.01809(10) Uani 1 1 d . . .
S6 S 0.12017(4) 1.03801(3) 0.41955(2) 0.01732(10) Uani 1 1 d . . .
S7 S -0.00725(4) 0.61050(3) 0.44167(2) 0.01732(10) Uani 1 1 d . . .
S8 S 0.00128(4) 0.59840(3) 0.35436(2) 0.01592(9) Uani 1 1 d . . .
S9 S 0.51128(4) 0.62158(3) 0.940191(19) 0.01576(9) Uani 1 1 d . . .
S10 S 0.52356(4) 0.60794(3) 0.852863(19) 0.01548(9) Uani 1 1 d . . .
S11 S 1.01284(4) 0.43245(3) 0.80176(2) 0.01549(9) Uani 1 1 d . . .
S12 S 1.10994(4) 0.53493(3) 0.736041(19) 0.01506(9) Uani 1 1 d . . .
S13 S 1.27804(4) 0.79246(3) 0.88175(2) 0.01854(10) Uani 1 1 d . . .
S14 S 1.23565(4) 0.93061(3) 0.84408(2) 0.01857(10) Uani 1 1 d . . .
S15 S 0.75716(4) 1.01984(3) 0.99028(2) 0.02052(10) Uani 1 1 d . . .
S16 S 0.66308(4) 1.04016(3) 0.92352(2) 0.02028(10) Uani 1 1 d . . .
O1 O 0.32941(11) 0.35552(9) 0.38901(6) 0.0208(3) Uani 1 1 d . . .
O2 O 0.17984(11) 0.70180(9) 0.25476(6) 0.0200(3) Uani 1 1 d . . .
O3 O 0.73285(12) 0.61040(9) 0.42203(6) 0.0250(3) Uani 1 1 d . . .
O4 O 0.57429(12) 0.76775(9) 0.20798(6) 0.0230(3) Uani 1 1 d . . .
O5 O 0.33413(12) 0.85054(10) 0.52830(6) 0.0290(3) Uani 1 1 d . . .
O6 O 0.57258(11) 1.11481(9) 0.32702(6) 0.0223(3) Uani 1 1 d . . .
O7 O 0.03773(11) 0.67646(9) 0.53534(5) 0.0201(3) Uani 1 1 d . . .
O8 O 0.07086(12) 0.97318(9) 0.32241(6) 0.0243(3) Uani 1 1 d . . .
O9 O 0.53031(11) 0.69003(9) 1.03799(5) 0.0193(3) Uani 1 1 d . . .
O10 O 0.64935(13) 0.97171(9) 0.81936(6) 0.0267(3) Uani 1 1 d . . .
O11 O 0.83365(11) 0.34858(8) 0.89547(5) 0.0184(3) Uani 1 1 d . . .
O12 O 0.70979(11) 0.69806(8) 0.75257(5) 0.0184(3) Uani 1 1 d . . .
O13 O 1.25427(11) 0.59273(9) 0.92024(6) 0.0202(3) Uani 1 1 d . . .
O14 O 1.11883(12) 0.74277(9) 0.69828(6) 0.0230(3) Uani 1 1 d . . .
O15 O 0.87323(12) 0.83237(9) 1.01564(6) 0.0278(3) Uani 1 1 d . . .
O16 O 1.11892(11) 1.10283(9) 0.82109(6) 0.0216(3) Uani 1 1 d . . .
C1 C 0.21874(15) 0.61659(12) 0.28713(8) 0.0161(4) Uani 1 1 d . . .
C2 C 0.32926(15) 0.58483(12) 0.27439(8) 0.0160(4) Uani 1 1 d . . .
H2 H 0.3804 0.6223 0.2421 0.019 Uiso 1 1 calc R . .
C3 C 0.36356(15) 0.49803(12) 0.30931(8) 0.0158(4) Uani 1 1 d . . .
C4 C 0.28728(16) 0.44119(12) 0.35807(8) 0.0164(4) Uani 1 1 d . . .
C5 C 0.17799(16) 0.47242(12) 0.37109(8) 0.0164(4) Uani 1 1 d . . .
H5 H 0.1272 0.4348 0.4035 0.020 Uiso 1 1 calc R . .
C6 C 0.14266(15) 0.56015(12) 0.33601(8) 0.0153(4) Uani 1 1 d . . .
C7 C 0.25782(16) 0.75899(13) 0.20456(8) 0.0232(4) Uani 1 1 d . . .
H7A H 0.2860 0.7229 0.1752 0.035 Uiso 1 1 calc R . .
H7B H 0.3189 0.7762 0.2197 0.035 Uiso 1 1 calc R . .
H7C H 0.2210 0.8162 0.1851 0.035 Uiso 1 1 calc R . .
C8 C 0.26126(18) 0.30427(13) 0.44604(8) 0.0251(4) Uani 1 1 d . . .
H8A H 0.1941 0.2834 0.4382 0.038 Uiso 1 1 calc R . .
H8B H 0.2421 0.3457 0.4729 0.038 Uiso 1 1 calc R . .
H8C H 0.3019 0.2493 0.4652 0.038 Uiso 1 1 calc R . .
C9 C 0.62590(15) 0.63187(12) 0.28047(8) 0.0161(4) Uani 1 1 d . . .
C10 C 0.66597(15) 0.58921(13) 0.33393(8) 0.0182(4) Uani 1 1 d . . .
H10 H 0.6729 0.5227 0.3468 0.022 Uiso 1 1 calc R . .
C11 C 0.69549(15) 0.64494(13) 0.36796(8) 0.0173(4) Uani 1 1 d . . .
C12 C 0.68890(15) 0.74552(12) 0.34718(8) 0.0159(4) Uani 1 1 d . . .
C13 C 0.64915(15) 0.78829(12) 0.29398(8) 0.0175(4) Uani 1 1 d . . .
H13 H 0.6445 0.8549 0.2805 0.021 Uiso 1 1 calc R . .
C14 C 0.61616(15) 0.73178(13) 0.26061(8) 0.0167(4) Uani 1 1 d . . .
C15 C 0.73494(19) 0.50868(13) 0.44656(10) 0.0293(5) Uani 1 1 d . . .
H15A H 0.7822 0.4802 0.4171 0.044 Uiso 1 1 calc R . .
H15B H 0.6604 0.4842 0.4554 0.044 Uiso 1 1 calc R . .
H15C H 0.7637 0.4931 0.4838 0.044 Uiso 1 1 calc R . .
C16 C 0.5759(2) 0.86972(13) 0.18337(10) 0.0319(5) Uani 1 1 d . . .
H16A H 0.5449 0.8866 0.1468 0.048 Uiso 1 1 calc R . .
H16B H 0.6517 0.8919 0.1734 0.048 Uiso 1 1 calc R . .
H16C H 0.5322 0.8992 0.2134 0.048 Uiso 1 1 calc R . .
C17 C 0.55873(15) 0.96352(12) 0.39831(8) 0.0168(4) Uani 1 1 d . . .
C18 C 0.50252(16) 0.89575(13) 0.44896(8) 0.0201(4) Uani 1 1 d . . .
H18 H 0.5371 0.8373 0.4636 0.024 Uiso 1 1 calc R . .
C19 C 0.39430(16) 0.91440(13) 0.47818(8) 0.0200(4) Uani 1 1 d . . .
C20 C 0.34261(15) 1.00206(13) 0.45555(8) 0.0174(4) Uani 1 1 d . . .
C21 C 0.40086(15) 1.07089(12) 0.40489(8) 0.0173(4) Uani 1 1 d . . .
H21 H 0.3669 1.1298 0.3904 0.021 Uiso 1 1 calc R . .
C22 C 0.50791(15) 1.05239(12) 0.37628(8) 0.0170(4) Uani 1 1 d . . .
C23 C 0.39187(18) 0.76715(14) 0.55718(9) 0.0299(5) Uani 1 1 d . . .
H23A H 0.4111 0.7262 0.5300 0.045 Uiso 1 1 calc R . .
H23B H 0.3444 0.7330 0.5948 0.045 Uiso 1 1 calc R . .
H23C H 0.4589 0.7863 0.5661 0.045 Uiso 1 1 calc R . .
C24 C 0.52176(17) 1.20384(13) 0.30010(9) 0.0239(4) Uani 1 1 d . . .
H24A H 0.5753 1.2416 0.2667 0.036 Uiso 1 1 calc R . .
H24B H 0.4974 1.2385 0.3307 0.036 Uiso 1 1 calc R . .
H24C H 0.4585 1.1912 0.2849 0.036 Uiso 1 1 calc R . .
C25 C 0.08438(14) 0.91750(12) 0.42646(8) 0.0147(3) Uani 1 1 d . . .
C26 C 0.07681(15) 0.84527(12) 0.48104(8) 0.0159(4) Uani 1 1 d . . .
H26 H 0.0913 0.8588 0.5159 0.019 Uiso 1 1 calc R . .
C27 C 0.04771(15) 0.75326(12) 0.48373(8) 0.0153(4) Uani 1 1 d . . .
C28 C 0.02704(14) 0.73232(12) 0.43126(8) 0.0146(3) Uani 1 1 d . . .
C29 C 0.03440(15) 0.80446(12) 0.37667(8) 0.0164(4) Uani 1 1 d . . .
H29 H 0.0208 0.7908 0.3417 0.020 Uiso 1 1 calc R . .
C30 C 0.06216(15) 0.89723(12) 0.37433(8) 0.0171(4) Uani 1 1 d . . .
C31 C 0.06024(17) 0.69383(13) 0.58959(8) 0.0219(4) Uani 1 1 d . . .
H31A H 0.1361 0.7149 0.5818 0.033 Uiso 1 1 calc R . .
H31B H 0.0497 0.6356 0.6224 0.033 Uiso 1 1 calc R . .
H31C H 0.0100 0.7426 0.6011 0.033 Uiso 1 1 calc R . .
C32 C 0.0504(2) 0.95351(15) 0.26821(9) 0.0396(6) Uani 1 1 d . . .
H32A H 0.0594 1.0113 0.2350 0.059 Uiso 1 1 calc R . .
H32B H -0.0246 0.9303 0.2760 0.059 Uiso 1 1 calc R . .
H32C H 0.1026 0.9056 0.2572 0.059 Uiso 1 1 calc R . .
C33 C 0.6909(2) 0.2817(2) 0.59852(13) 0.0449(6) Uani 1 1 d . A 1
H33B H 0.742(3) 0.322(2) 0.6101(13) 0.072(10) Uiso 1 1 d . D 1
C34 C 0.62218(15) 0.92259(12) 0.92735(8) 0.0168(4) Uani 1 1 d . . .
C35 C 0.59210(15) 0.85404(12) 0.98357(8) 0.0166(4) Uani 1 1 d . . .
H35 H 0.5937 0.8692 1.0201 0.020 Uiso 1 1 calc R . .
C36 C 0.55986(15) 0.76348(12) 0.98520(8) 0.0154(4) Uani 1 1 d . . .
C37 C 0.55468(14) 0.74100(12) 0.93045(8) 0.0150(4) Uani 1 1 d . . .
C38 C 0.58311(15) 0.80940(12) 0.87452(8) 0.0180(4) Uani 1 1 d . . .
H38 H 0.5792 0.7947 0.8382 0.022 Uiso 1 1 calc R . .
C39 C 0.61767(16) 0.90050(12) 0.87265(8) 0.0188(4) Uani 1 1 d . . .
C40 C 0.53584(17) 0.70994(14) 1.09466(8) 0.0228(4) Uani 1 1 d . . .
H40A H 0.6112 0.7262 1.0937 0.034 Uiso 1 1 calc R . .
H40B H 0.5133 0.6542 1.1282 0.034 Uiso 1 1 calc R . .
H40C H 0.4867 0.7628 1.1001 0.034 Uiso 1 1 calc R . .
C41 C 0.6544(2) 0.94763(15) 0.76286(9) 0.0385(6) Uani 1 1 d . . .
H41A H 0.6893 0.9989 0.7291 0.058 Uiso 1 1 calc R . .
H41B H 0.5799 0.9382 0.7583 0.058 Uiso 1 1 calc R . .
H41C H 0.6974 0.8896 0.7631 0.058 Uiso 1 1 calc R . .
C42 C 0.66215(15) 0.56123(12) 0.83706(8) 0.0144(3) Uani 1 1 d . . .
C43 C 0.69041(15) 0.47285(12) 0.87397(8) 0.0150(4) Uani 1 1 d . . .
H43 H 0.6369 0.4390 0.9066 0.018 Uiso 1 1 calc R . .
C44 C 0.79751(15) 0.43505(12) 0.86240(8) 0.0145(3) Uani 1 1 d . . .
C45 C 0.87729(15) 0.48642(12) 0.81295(8) 0.0138(3) Uani 1 1 d . . .
C46 C 0.84945(15) 0.57356(12) 0.77602(8) 0.0143(3) Uani 1 1 d . . .
H46 H 0.9030 0.6071 0.7433 0.017 Uiso 1 1 calc R . .
C47 C 0.74186(15) 0.61167(12) 0.78736(8) 0.0141(3) Uani 1 1 d . . .
C48 C 0.75950(16) 0.30155(13) 0.95173(8) 0.0223(4) Uani 1 1 d . . .
H48A H 0.6908 0.2862 0.9426 0.033 Uiso 1 1 calc R . .
H48B H 0.7439 0.3435 0.9784 0.033 Uiso 1 1 calc R . .
H48C H 0.7942 0.2435 0.9718 0.033 Uiso 1 1 calc R . .
C49 C 0.79222(15) 0.74757(13) 0.70136(8) 0.0190(4) Uani 1 1 d . . .
H49A H 0.8154 0.7079 0.6736 0.029 Uiso 1 1 calc R . .
H49B H 0.8557 0.7614 0.7159 0.029 Uiso 1 1 calc R . .
H49C H 0.7608 0.8066 0.6802 0.029 Uiso 1 1 calc R . .
C50 C 1.15150(14) 0.60835(12) 0.77807(8) 0.0136(3) Uani 1 1 d . . .
C51 C 1.18645(14) 0.56781(12) 0.83345(8) 0.0148(3) Uani 1 1 d . . .
H51 H 1.1864 0.5014 0.8494 0.018 Uiso 1 1 calc R . .
C52 C 1.22128(14) 0.62560(12) 0.86481(8) 0.0146(3) Uani 1 1 d . . .
C53 C 1.22396(15) 0.72504(12) 0.83972(8) 0.0153(4) Uani 1 1 d . . .
C54 C 1.19026(15) 0.76575(12) 0.78431(8) 0.0164(4) Uani 1 1 d . . .
H54 H 1.1922 0.8321 0.7679 0.020 Uiso 1 1 calc R . .
C55 C 1.15367(15) 0.70800(12) 0.75322(8) 0.0159(4) Uani 1 1 d . . .
C56 C 1.26729(18) 0.49151(13) 0.94305(9) 0.0271(5) Uani 1 1 d . . .
H56A H 1.3186 0.4674 0.9127 0.041 Uiso 1 1 calc R . .
H56B H 1.1960 0.4611 0.9516 0.041 Uiso 1 1 calc R . .
H56C H 1.2961 0.4778 0.9802 0.041 Uiso 1 1 calc R . .
C57 C 1.1291(2) 0.84425(13) 0.67102(9) 0.0296(5) Uani 1 1 d . . .
H57A H 1.1066 0.8604 0.6320 0.044 Uiso 1 1 calc R . .
H57B H 1.2056 0.8627 0.6651 0.044 Uiso 1 1 calc R . .
H57C H 1.0821 0.8777 0.6977 0.044 Uiso 1 1 calc R . .
C58 C 1.10039(15) 0.94780(12) 0.88789(8) 0.0166(4) Uani 1 1 d . . .
C59 C 1.04190(16) 0.87767(13) 0.93653(8) 0.0190(4) Uani 1 1 d . . .
H59 H 1.0728 0.8165 0.9480 0.023 Uiso 1 1 calc R . .
C60 C 0.93691(16) 0.89864(13) 0.96821(8) 0.0194(4) Uani 1 1 d . . .
C61 C 0.89113(16) 0.99060(13) 0.95103(8) 0.0183(4) Uani 1 1 d . . .
C62 C 0.95112(16) 1.06082(13) 0.90220(8) 0.0187(4) Uani 1 1 d . . .
H62 H 0.9211 1.1224 0.8911 0.022 Uiso 1 1 calc R . .
C63 C 1.05442(16) 1.03986(12) 0.87030(8) 0.0171(4) Uani 1 1 d . . .
C64 C 0.92580(18) 0.74435(13) 1.04131(9) 0.0267(4) Uani 1 1 d . . .
H64A H 0.9464 0.7089 1.0109 0.040 Uiso 1 1 calc R . .
H64B H 0.8748 0.7071 1.0763 0.040 Uiso 1 1 calc R . .
H64C H 0.9917 0.7576 1.0540 0.040 Uiso 1 1 calc R . .
C65 C 1.07745(17) 1.19929(12) 0.80349(9) 0.0232(4) Uani 1 1 d . . .
H65A H 1.1306 1.2370 0.7698 0.035 Uiso 1 1 calc R . .
H65B H 1.0666 1.2266 0.8378 0.035 Uiso 1 1 calc R . .
H65C H 1.0074 1.1989 0.7910 0.035 Uiso 1 1 calc R . .
C66A C 0.8366(15) 0.693(3) 0.9010(8) 0.055(6) Uani 0.53(10) 1 d P C 1
H66A H 0.7759 0.6658 0.8899 0.066 Uiso 0.69(15) 1 calc PR C 1
H66B H 0.8045 0.7209 0.9346 0.066 Uiso 0.42(14) 1 calc PR C 1
C66B C 0.8363(12) 0.7079(12) 0.9000(8) 0.023(4) Uani 0.48(10) 1 d P C 2
H66C H 0.7721 0.6781 0.8941 0.027 Uiso 0.24(13) 1 calc PR C 2
H66D H 0.8120 0.7352 0.9346 0.027 Uiso 0.57(11) 1 calc PR C 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1A 0.0259(6) 0.0437(6) 0.0332(6) 0.0010(3) 0.0015(3) 0.0015(4)
Cl1B 0.155(15) 0.120(16) 0.083(12) 0.029(13) -0.026(13) -0.072(14)
Cl2A 0.0322(13) 0.0393(18) 0.071(3) -0.011(2) -0.0145(13) 0.0050(10)
Cl2B 0.037(2) 0.069(4) 0.057(2) 0.030(5) -0.0098(17) 0.0069(18)
Cl4A 0.053(4) 0.098(8) 0.083(6) -0.057(5) 0.010(3) -0.040(4)
Cl4B 0.0333(9) 0.0442(12) 0.0393(13) -0.0051(13) -0.0077(6) -0.0030(10)
Cl5A 0.028(2) 0.153(12) 0.068(7) -0.073(9) -0.006(3) 0.013(5)
Cl5B 0.0256(6) 0.045(2) 0.0330(10) -0.0167(11) -0.0043(5) 0.0052(5)
S1 0.0203(2) 0.0114(2) 0.0245(2) -0.00338(18) -0.00467(18) 0.00011(18)
S2 0.0190(2) 0.0162(2) 0.0174(2) -0.00629(17) -0.00141(17) -0.00119(18)
S3 0.0209(2) 0.0164(2) 0.0253(2) -0.00659(19) -0.01162(19) 0.00226(19)
S4 0.0174(2) 0.0137(2) 0.0272(2) -0.00470(18) -0.00524(19) -0.00178(18)
S5 0.0196(2) 0.0164(2) 0.0194(2) -0.00684(18) -0.00290(18) -0.00292(19)
S6 0.0197(2) 0.01077(19) 0.0216(2) -0.00313(17) -0.00570(18) -0.00098(18)
S7 0.0237(2) 0.0138(2) 0.0142(2) -0.00405(17) -0.00128(17) -0.00549(18)
S8 0.0172(2) 0.0166(2) 0.0156(2) -0.00623(17) -0.00322(17) -0.00302(18)
S9 0.0182(2) 0.0140(2) 0.0144(2) -0.00326(17) -0.00173(17) -0.00290(18)
S10 0.0142(2) 0.0173(2) 0.0158(2) -0.00508(17) -0.00421(17) 0.00014(18)
S11 0.0159(2) 0.01011(19) 0.0204(2) -0.00320(17) -0.00476(17) 0.00008(17)
S12 0.0161(2) 0.0143(2) 0.0159(2) -0.00613(17) -0.00246(17) -0.00186(17)
S13 0.0211(2) 0.0149(2) 0.0242(2) -0.00772(18) -0.01155(19) 0.00107(18)
S14 0.0198(2) 0.0132(2) 0.0242(2) -0.00630(18) -0.00523(18) -0.00162(18)
S15 0.0231(2) 0.0182(2) 0.0211(2) -0.00817(19) -0.00157(19) -0.00317(19)
S16 0.0211(2) 0.0117(2) 0.0268(2) -0.00254(18) -0.00509(19) -0.00084(18)
O1 0.0260(7) 0.0123(6) 0.0197(7) 0.0014(5) -0.0029(5) 0.0001(6)
O2 0.0193(7) 0.0156(6) 0.0191(6) 0.0033(5) -0.0016(5) 0.0002(5)
O3 0.0354(8) 0.0170(6) 0.0253(7) -0.0023(6) -0.0168(6) 0.0014(6)
O4 0.0351(8) 0.0135(6) 0.0222(7) -0.0009(5) -0.0142(6) -0.0030(6)
O5 0.0234(7) 0.0220(7) 0.0312(8) 0.0086(6) -0.0028(6) -0.0021(6)
O6 0.0204(7) 0.0142(6) 0.0251(7) 0.0029(5) -0.0005(5) 0.0016(6)
O7 0.0327(8) 0.0141(6) 0.0135(6) -0.0008(5) -0.0060(5) -0.0087(6)
O8 0.0425(9) 0.0152(6) 0.0152(6) -0.0001(5) -0.0099(6) -0.0039(6)
O9 0.0282(7) 0.0161(6) 0.0127(6) -0.0017(5) -0.0035(5) -0.0053(6)
O10 0.0438(9) 0.0148(6) 0.0168(7) 0.0006(5) -0.0009(6) -0.0045(6)
O11 0.0208(7) 0.0122(6) 0.0178(6) 0.0026(5) -0.0030(5) 0.0004(5)
O12 0.0188(6) 0.0141(6) 0.0166(6) 0.0030(5) -0.0013(5) 0.0020(5)
O13 0.0269(7) 0.0167(6) 0.0194(7) -0.0029(5) -0.0121(6) -0.0006(6)
O14 0.0378(8) 0.0126(6) 0.0222(7) -0.0017(5) -0.0169(6) -0.0039(6)
O15 0.0257(7) 0.0183(7) 0.0314(8) 0.0048(6) -0.0026(6) -0.0029(6)
O16 0.0221(7) 0.0129(6) 0.0250(7) -0.0010(5) 0.0006(6) 0.0001(5)
C1 0.0220(9) 0.0114(8) 0.0157(9) -0.0024(7) -0.0063(7) -0.0032(7)
C2 0.0190(9) 0.0122(8) 0.0162(9) -0.0029(7) -0.0028(7) -0.0027(7)
C3 0.0188(9) 0.0135(8) 0.0175(9) -0.0068(7) -0.0055(7) -0.0009(7)
C4 0.0251(10) 0.0101(8) 0.0158(9) -0.0034(7) -0.0074(7) -0.0018(7)
C5 0.0231(9) 0.0120(8) 0.0135(8) -0.0024(7) -0.0021(7) -0.0057(7)
C6 0.0166(9) 0.0152(8) 0.0160(8) -0.0064(7) -0.0036(7) -0.0023(7)
C7 0.0248(10) 0.0178(9) 0.0194(9) 0.0057(8) -0.0020(8) -0.0015(8)
C8 0.0374(12) 0.0162(9) 0.0162(9) 0.0019(8) -0.0017(8) 0.0005(9)
C9 0.0159(9) 0.0149(8) 0.0171(9) -0.0050(7) -0.0011(7) -0.0005(7)
C10 0.0184(9) 0.0130(8) 0.0221(9) -0.0037(7) -0.0040(7) 0.0025(7)
C11 0.0157(9) 0.0174(9) 0.0179(9) -0.0031(7) -0.0043(7) 0.0017(7)
C12 0.0153(8) 0.0152(8) 0.0186(9) -0.0058(7) -0.0043(7) -0.0006(7)
C13 0.0170(9) 0.0121(8) 0.0226(9) -0.0023(7) -0.0051(7) -0.0001(7)
C14 0.0164(9) 0.0174(9) 0.0163(9) -0.0033(7) -0.0049(7) 0.0008(7)
C15 0.0368(12) 0.0182(9) 0.0307(11) 0.0050(8) -0.0155(9) -0.0057(9)
C16 0.0532(15) 0.0154(9) 0.0312(11) 0.0005(8) -0.0251(11) -0.0040(10)
C17 0.0176(9) 0.0153(8) 0.0200(9) -0.0059(7) -0.0072(7) -0.0016(7)
C18 0.0216(9) 0.0134(8) 0.0261(10) -0.0018(8) -0.0108(8) -0.0007(8)
C19 0.0214(10) 0.0146(9) 0.0232(10) -0.0007(7) -0.0063(8) -0.0066(8)
C20 0.0180(9) 0.0165(9) 0.0199(9) -0.0069(7) -0.0048(7) -0.0023(7)
C21 0.0212(9) 0.0130(8) 0.0190(9) -0.0033(7) -0.0081(7) 0.0007(7)
C22 0.0203(9) 0.0133(8) 0.0179(9) -0.0024(7) -0.0060(7) -0.0033(7)
C23 0.0298(11) 0.0227(10) 0.0302(11) 0.0070(9) -0.0085(9) -0.0024(9)
C24 0.0260(10) 0.0170(9) 0.0223(10) 0.0028(8) -0.0020(8) 0.0012(8)
C25 0.0132(8) 0.0131(8) 0.0175(9) -0.0046(7) -0.0017(7) 0.0003(7)
C26 0.0156(8) 0.0170(8) 0.0161(9) -0.0050(7) -0.0043(7) -0.0019(7)
C27 0.0171(9) 0.0145(8) 0.0134(8) -0.0023(7) -0.0023(7) -0.0021(7)
C28 0.0130(8) 0.0135(8) 0.0177(9) -0.0049(7) -0.0027(7) -0.0012(7)
C29 0.0202(9) 0.0165(8) 0.0143(8) -0.0056(7) -0.0051(7) -0.0004(7)
C30 0.0190(9) 0.0148(8) 0.0161(9) -0.0015(7) -0.0035(7) -0.0007(7)
C31 0.0303(11) 0.0203(9) 0.0153(9) -0.0017(7) -0.0075(8) -0.0066(8)
C32 0.0787(19) 0.0239(11) 0.0184(10) -0.0013(9) -0.0186(11) -0.0053(12)
C33 0.0266(12) 0.0603(18) 0.0501(16) -0.0178(14) -0.0091(11) 0.0005(12)
C34 0.0150(9) 0.0122(8) 0.0228(9) -0.0051(7) -0.0025(7) 0.0008(7)
C35 0.0162(9) 0.0178(9) 0.0169(9) -0.0056(7) -0.0041(7) -0.0010(7)
C36 0.0142(8) 0.0144(8) 0.0158(9) -0.0019(7) -0.0018(7) -0.0005(7)
C37 0.0124(8) 0.0146(8) 0.0179(9) -0.0042(7) -0.0033(7) 0.0010(7)
C38 0.0219(9) 0.0164(8) 0.0150(9) -0.0034(7) -0.0038(7) 0.0010(8)
C39 0.0211(9) 0.0141(8) 0.0176(9) -0.0001(7) -0.0018(7) 0.0013(8)
C40 0.0310(11) 0.0226(10) 0.0151(9) -0.0039(8) -0.0055(8) -0.0044(9)
C41 0.0718(18) 0.0219(10) 0.0171(10) -0.0002(8) -0.0038(11) -0.0042(12)
C42 0.0165(9) 0.0143(8) 0.0143(8) -0.0055(7) -0.0049(7) -0.0005(7)
C43 0.0175(9) 0.0136(8) 0.0138(8) -0.0024(7) -0.0034(7) -0.0044(7)
C44 0.0188(9) 0.0103(8) 0.0144(8) -0.0008(7) -0.0057(7) -0.0013(7)
C45 0.0166(9) 0.0119(8) 0.0153(8) -0.0059(7) -0.0051(7) -0.0012(7)
C46 0.0180(9) 0.0122(8) 0.0124(8) -0.0023(7) -0.0031(7) -0.0023(7)
C47 0.0182(9) 0.0110(8) 0.0142(8) -0.0025(7) -0.0066(7) -0.0001(7)
C48 0.0262(10) 0.0166(9) 0.0185(9) 0.0035(7) -0.0035(8) 0.0007(8)
C49 0.0204(9) 0.0159(9) 0.0166(9) 0.0015(7) -0.0022(7) -0.0007(8)
C50 0.0118(8) 0.0136(8) 0.0169(8) -0.0071(7) -0.0020(7) -0.0012(7)
C51 0.0150(8) 0.0113(8) 0.0166(9) -0.0019(7) -0.0019(7) -0.0013(7)
C52 0.0135(8) 0.0171(8) 0.0137(8) -0.0046(7) -0.0036(7) 0.0002(7)
C53 0.0142(8) 0.0140(8) 0.0201(9) -0.0079(7) -0.0046(7) -0.0002(7)
C54 0.0184(9) 0.0114(8) 0.0201(9) -0.0030(7) -0.0070(7) -0.0005(7)
C55 0.0163(9) 0.0156(8) 0.0156(9) -0.0025(7) -0.0051(7) 0.0005(7)
C56 0.0374(12) 0.0177(9) 0.0267(10) 0.0025(8) -0.0171(9) -0.0062(9)
C57 0.0523(14) 0.0126(9) 0.0278(11) -0.0006(8) -0.0218(10) -0.0044(9)
C58 0.0182(9) 0.0161(8) 0.0194(9) -0.0073(7) -0.0080(7) -0.0018(7)
C59 0.0243(10) 0.0114(8) 0.0233(9) -0.0033(7) -0.0110(8) -0.0003(8)
C60 0.0221(10) 0.0170(9) 0.0199(9) -0.0029(7) -0.0068(8) -0.0052(8)
C61 0.0198(9) 0.0182(9) 0.0194(9) -0.0066(7) -0.0062(7) -0.0040(8)
C62 0.0229(10) 0.0135(8) 0.0217(9) -0.0054(7) -0.0080(8) -0.0007(8)
C63 0.0210(9) 0.0128(8) 0.0185(9) -0.0041(7) -0.0055(7) -0.0032(7)
C64 0.0338(12) 0.0188(9) 0.0250(10) 0.0006(8) -0.0082(9) -0.0030(9)
C65 0.0272(10) 0.0121(8) 0.0244(10) -0.0001(8) 0.0011(8) 0.0006(8)
C66A 0.035(7) 0.108(13) 0.033(7) -0.041(8) 0.004(5) -0.010(7)
C66B 0.008(5) 0.028(8) 0.035(6) -0.013(4) -0.007(4) 0.007(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
Cl1A C33 1.747(3) . ?
Cl1B H33A 1.71(6) . ?
Cl2A C33 1.685(10) . ?
Cl4A C66A 1.65(4) . ?
Cl4B C66B 1.761(18) . ?
Cl5A C66A 1.89(5) . ?
Cl5B C66B 1.776(14) . ?
S1 S2 2.0317(6) . ?
S1 C3 1.7833(19) . ?
S2 C9 1.7791(18) . ?
S3 S4 2.0273(6) . ?
S3 C12 1.7840(18) . ?
S4 C17 1.7893(19) . ?
S5 S6 2.0527(6) . ?
S5 C20 1.7830(19) . ?
S6 C25 1.7820(17) . ?
S7 S8 2.0477(6) . ?
S7 C28 1.7783(17) . ?
S8 C6 1.7785(18) . ?
S9 S10 2.0492(6) . ?
S9 C37 1.7817(18) . ?
S10 C42 1.7835(18) . ?
S11 S12 2.0341(6) . ?
S11 C45 1.7829(18) . ?
S12 C50 1.7803(17) . ?
S13 S14 2.0295(6) . ?
S13 C53 1.7890(18) . ?
S14 C58 1.7863(19) . ?
S15 S16 2.0565(7) . ?
S15 C61 1.780(2) . ?
S16 C34 1.7782(18) . ?
O1 C4 1.377(2) . ?
O1 C8 1.433(2) . ?
O2 C1 1.368(2) . ?
O2 C7 1.429(2) . ?
O3 C11 1.371(2) . ?
O3 C15 1.425(2) . ?
O4 C14 1.373(2) . ?
O4 C16 1.428(2) . ?
O5 C19 1.368(2) . ?
O5 C23 1.429(2) . ?
O6 C22 1.371(2) . ?
O6 C24 1.431(2) . ?
O7 C27 1.377(2) . ?
O7 C31 1.424(2) . ?
O8 C30 1.375(2) . ?
O8 C32 1.429(2) . ?
O9 C36 1.376(2) . ?
O9 C40 1.428(2) . ?
O10 C39 1.370(2) . ?
O10 C41 1.426(2) . ?
O11 C44 1.374(2) . ?
O11 C48 1.437(2) . ?
O12 C47 1.3701(19) . ?
O12 C49 1.431(2) . ?
O13 C52 1.371(2) . ?
O13 C56 1.424(2) . ?
O14 C55 1.374(2) . ?
O14 C57 1.432(2) . ?
O15 C60 1.372(2) . ?
O15 C64 1.423(2) . ?
O16 C63 1.373(2) . ?
O16 C65 1.433(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.397(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(2) . ?
C3 C4 1.399(2) . ?
C4 C5 1.379(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.392(2) . ?
C9 C14 1.397(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(3) . ?
C11 C12 1.404(2) . ?
C12 C13 1.385(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.384(2) . ?
C17 C22 1.402(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(3) . ?
C19 C20 1.397(3) . ?
C20 C21 1.402(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.387(2) . ?
C25 C30 1.395(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(2) . ?
C27 C28 1.399(2) . ?
C28 C29 1.387(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 1.06(4) . ?
C33 H33B 1.00(3) . ?
C34 C35 1.392(2) . ?
C34 C39 1.396(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(2) . ?
C36 C37 1.401(2) . ?
C37 C38 1.384(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.397(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.395(2) . ?
C42 C47 1.398(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(2) . ?
C44 C45 1.401(2) . ?
C45 C46 1.381(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.392(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.393(2) . ?
C50 C55 1.397(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(2) . ?
C52 C53 1.395(2) . ?
C53 C54 1.387(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.388(2) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.389(2) . ?
C58 C63 1.398(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.395(3) . ?
C60 C61 1.395(3) . ?
C61 C62 1.399(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.380(3) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66A H66A 0.9700 . ?
C66A H66B 0.9700 . ?
C66B H66C 0.9700 . ?
C66B H66D 0.9700 . ?

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
C3 S1 S2 104.47(6) . . ?
C9 S2 S1 103.91(6) . . ?
C12 S3 S4 104.51(6) . . ?
C17 S4 S3 104.99(6) . . ?
C20 S5 S6 101.68(6) . . ?
C25 S6 S5 104.99(6) . . ?
C28 S7 S8 104.66(6) . . ?
C6 S8 S7 100.87(6) . . ?
C37 S9 S10 105.50(6) . . ?
C42 S10 S9 101.91(6) . . ?
C45 S11 S12 104.74(6) . . ?
C50 S12 S11 103.99(6) . . ?
C53 S13 S14 104.24(6) . . ?
C58 S14 S13 105.02(6) . . ?
C61 S15 S16 101.93(6) . . ?
C34 S16 S15 104.64(6) . . ?
C4 O1 C8 116.98(15) . . ?
C1 O2 C7 116.97(14) . . ?
C11 O3 C15 117.00(15) . . ?
C14 O4 C16 116.69(14) . . ?
C19 O5 C23 117.32(15) . . ?
C22 O6 C24 117.19(14) . . ?
C27 O7 C31 116.99(13) . . ?
C30 O8 C32 116.84(14) . . ?
C36 O9 C40 116.57(14) . . ?
C39 O10 C41 116.98(15) . . ?
C44 O11 C48 116.52(14) . . ?
C47 O12 C49 116.52(14) . . ?
C52 O13 C56 117.24(14) . . ?
C55 O14 C57 116.22(14) . . ?
C60 O15 C64 117.65(16) . . ?
C63 O16 C65 116.96(14) . . ?
O2 C1 C2 123.56(16) . . ?
O2 C1 C6 117.19(16) . . ?
C2 C1 C6 119.24(16) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.69(16) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 S1 124.17(14) . . ?
C2 C3 C4 120.11(17) . . ?
C4 C3 S1 115.72(13) . . ?
O1 C4 C3 115.43(16) . . ?
O1 C4 C5 125.09(16) . . ?
C5 C4 C3 119.48(16) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.75(16) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 S8 120.76(13) . . ?
C1 C6 C5 119.72(17) . . ?
C5 C6 S8 119.52(13) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 S2 120.65(14) . . ?
C10 C9 C14 120.10(17) . . ?
C14 C9 S2 119.17(13) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.43(16) . . ?
C11 C10 H10 119.8 . . ?
O3 C11 C10 125.22(16) . . ?
O3 C11 C12 115.15(16) . . ?
C10 C11 C12 119.62(16) . . ?
C11 C12 S3 114.93(13) . . ?
C13 C12 S3 124.94(14) . . ?
C13 C12 C11 120.11(16) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.19(16) . . ?
C14 C13 H13 119.9 . . ?
O4 C14 C9 116.27(16) . . ?
O4 C14 C13 124.23(16) . . ?
C13 C14 C9 119.50(16) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 S4 124.65(14) . . ?
C18 C17 C22 120.17(17) . . ?
C22 C17 S4 115.17(13) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.58(17) . . ?
C19 C18 H18 119.7 . . ?
O5 C19 C18 123.50(16) . . ?
O5 C19 C20 117.13(17) . . ?
C20 C19 C18 119.36(16) . . ?
C19 C20 S5 121.20(14) . . ?
C19 C20 C21 119.66(17) . . ?
C21 C20 S5 119.13(14) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.81(16) . . ?
C22 C21 H21 119.6 . . ?
O6 C22 C17 115.06(16) . . ?
O6 C22 C21 125.55(16) . . ?
C21 C22 C17 119.39(16) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 S6 122.72(13) . . ?
C26 C25 C30 119.89(16) . . ?
C30 C25 S6 117.38(13) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.08(16) . . ?
C27 C26 H26 120.0 . . ?
O7 C27 C26 124.88(15) . . ?
O7 C27 C28 114.95(15) . . ?
C26 C27 C28 120.17(15) . . ?
C27 C28 S7 114.89(12) . . ?
C29 C28 S7 125.28(13) . . ?
C29 C28 C27 119.83(16) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.87(16) . . ?
C30 C29 H29 120.1 . . ?
O8 C30 C25 115.99(15) . . ?
O8 C30 C29 123.87(16) . . ?
C29 C30 C25 120.14(15) . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1A C33 H33A 107(2) . . ?
Cl1A C33 H33B 105.7(17) . . ?
H33A C33 H33B 120(3) . . ?
Cl2A C33 Cl1A 113.0(3) . . ?
Cl2A C33 H33A 105.0(18) . . ?
Cl2A C33 H33B 106.2(16) . . ?
C35 C34 S16 121.28(14) . . ?
C35 C34 C39 120.03(16) . . ?
C39 C34 S16 118.67(13) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.05(16) . . ?
C36 C35 H35 120.0 . . ?
O9 C36 C35 124.83(16) . . ?
O9 C36 C37 114.98(15) . . ?
C35 C36 C37 120.18(16) . . ?
C36 C37 S9 114.83(12) . . ?
C38 C37 S9 125.26(14) . . ?
C38 C37 C36 119.92(16) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.02(16) . . ?
C39 C38 H38 120.0 . . ?
O10 C39 C34 116.34(16) . . ?
O10 C39 C38 123.87(16) . . ?
C34 C39 C38 119.80(16) . . ?
O9 C40 H40A 109.5 . . ?
O9 C40 H40B 109.5 . . ?
O9 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O10 C41 H41A 109.5 . . ?
O10 C41 H41B 109.5 . . ?
O10 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 S10 119.61(13) . . ?
C43 C42 C47 119.88(16) . . ?
C47 C42 S10 120.50(13) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.59(16) . . ?
C44 C43 H43 119.7 . . ?
O11 C44 C43 125.25(15) . . ?
O11 C44 C45 115.51(16) . . ?
C43 C44 C45 119.24(15) . . ?
C44 C45 S11 116.09(13) . . ?
C46 C45 S11 123.54(14) . . ?
C46 C45 C44 120.37(17) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.58(16) . . ?
C47 C46 H46 119.7 . . ?
O12 C47 C42 117.55(16) . . ?
O12 C47 C46 123.11(15) . . ?
C46 C47 C42 119.33(15) . . ?
O11 C48 H48A 109.5 . . ?
O11 C48 H48B 109.5 . . ?
O11 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O12 C49 H49A 109.5 . . ?
O12 C49 H49B 109.5 . . ?
O12 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 S12 121.09(13) . . ?
C51 C50 C55 119.98(16) . . ?
C55 C50 S12 118.86(13) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.49(15) . . ?
C52 C51 H51 119.8 . . ?
O13 C52 C51 124.79(15) . . ?
O13 C52 C53 115.81(15) . . ?
C51 C52 C53 119.40(15) . . ?
C52 C53 S13 115.73(13) . . ?
C54 C53 S13 123.87(13) . . ?
C54 C53 C52 120.35(16) . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.34(16) . . ?
C55 C54 H54 119.8 . . ?
O14 C55 C50 116.75(15) . . ?
O14 C55 C54 123.84(15) . . ?
C54 C55 C50 119.41(15) . . ?
O13 C56 H56A 109.5 . . ?
O13 C56 H56B 109.5 . . ?
O13 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O14 C57 H57A 109.5 . . ?
O14 C57 H57B 109.5 . . ?
O14 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 S14 124.63(14) . . ?
C59 C58 C63 120.25(17) . . ?
C63 C58 S14 115.11(13) . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.19(17) . . ?
C60 C59 H59 119.9 . . ?
O15 C60 C59 123.37(16) . . ?
O15 C60 C61 116.93(17) . . ?
C59 C60 C61 119.69(16) . . ?
C60 C61 S15 120.92(14) . . ?
C60 C61 C62 119.61(18) . . ?
C62 C61 S15 119.47(14) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.78(17) . . ?
C63 C62 H62 119.6 . . ?
O16 C63 C58 115.17(16) . . ?
O16 C63 C62 125.37(16) . . ?
C62 C63 C58 119.47(16) . . ?
O15 C64 H64A 109.5 . . ?
O15 C64 H64B 109.5 . . ?
O15 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O16 C65 H65A 109.5 . . ?
O16 C65 H65B 109.5 . . ?
O16 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Cl4A C66A Cl5A 112.6(19) . . ?
Cl4A C66A H66A 109.1 . . ?
Cl4A C66A H66B 109.1 . . ?
Cl5A C66A H66A 109.1 . . ?
Cl5A C66A H66B 109.1 . . ?
H66A C66A H66B 107.8 . . ?
Cl4B C66B Cl5B 110.9(9) . . ?
Cl4B C66B H66C 109.5 . . ?
Cl4B C66B H66D 109.5 . . ?
Cl5B C66B H66C 109.5 . . ?
Cl5B C66B H66D 109.5 . . ?
H66C C66B H66D 108.1 . . ?

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 S2 C9 C10 46.78(16) . . . . ?
S1 S2 C9 C14 -136.51(14) . . . . ?
S1 C3 C4 O1 -1.0(2) . . . . ?
S1 C3 C4 C5 -179.95(13) . . . . ?
S2 S1 C3 C2 10.23(17) . . . . ?
S2 S1 C3 C4 -169.99(12) . . . . ?
S2 C9 C10 C11 177.19(14) . . . . ?
S2 C9 C14 O4 4.3(2) . . . . ?
S2 C9 C14 C13 -175.32(14) . . . . ?
S3 S4 C17 C18 8.41(17) . . . . ?
S3 S4 C17 C22 -172.82(12) . . . . ?
S3 C12 C13 C14 178.16(14) . . . . ?
S4 S3 C12 C11 -172.76(13) . . . . ?
S4 S3 C12 C13 8.62(17) . . . . ?
S4 C17 C18 C19 179.55(14) . . . . ?
S4 C17 C22 O6 -0.6(2) . . . . ?
S4 C17 C22 C21 -179.91(14) . . . . ?
S5 S6 C25 C26 22.12(16) . . . . ?
S5 S6 C25 C30 -158.67(13) . . . . ?
S5 C20 C21 C22 -178.44(14) . . . . ?
S6 S5 C20 C19 -115.06(15) . . . . ?
S6 S5 C20 C21 64.71(15) . . . . ?
S6 C25 C26 C27 179.43(14) . . . . ?
S6 C25 C30 O8 0.3(2) . . . . ?
S6 C25 C30 C29 179.63(14) . . . . ?
S7 S8 C6 C1 -117.71(14) . . . . ?
S7 S8 C6 C5 62.23(15) . . . . ?
S7 C28 C29 C30 -179.92(14) . . . . ?
S8 S7 C28 C27 -168.24(12) . . . . ?
S8 S7 C28 C29 11.61(17) . . . . ?
S9 S10 C42 C43 61.11(14) . . . . ?
S9 S10 C42 C47 -120.06(14) . . . . ?
S9 C37 C38 C39 -179.00(14) . . . . ?
S10 S9 C37 C36 -175.83(12) . . . . ?
S10 S9 C37 C38 3.64(17) . . . . ?
S10 C42 C43 C44 179.79(13) . . . . ?
S10 C42 C47 O12 1.1(2) . . . . ?
S10 C42 C47 C46 -179.96(13) . . . . ?
S11 S12 C50 C51 43.55(15) . . . . ?
S11 S12 C50 C55 -139.43(13) . . . . ?
S11 C45 C46 C47 -179.98(13) . . . . ?
S12 S11 C45 C44 -171.52(12) . . . . ?
S12 S11 C45 C46 8.49(16) . . . . ?
S12 C50 C51 C52 178.31(13) . . . . ?
S12 C50 C55 O14 2.4(2) . . . . ?
S12 C50 C55 C54 -177.39(14) . . . . ?
S13 S14 C58 C59 -0.32(17) . . . . ?
S13 S14 C58 C63 179.20(12) . . . . ?
S13 C53 C54 C55 177.24(14) . . . . ?
S14 S13 C53 C52 -167.19(13) . . . . ?
S14 S13 C53 C54 15.38(17) . . . . ?
S14 C58 C59 C60 179.44(14) . . . . ?
S14 C58 C63 O16 1.4(2) . . . . ?
S14 C58 C63 C62 -178.69(13) . . . . ?
S15 S16 C34 C35 38.90(16) . . . . ?
S15 S16 C34 C39 -142.83(14) . . . . ?
S15 C61 C62 C63 -179.01(14) . . . . ?
S16 S15 C61 C60 -112.23(15) . . . . ?
S16 S15 C61 C62 67.63(15) . . . . ?
S16 C34 C35 C36 179.51(14) . . . . ?
S16 C34 C39 O10 2.1(2) . . . . ?
S16 C34 C39 C38 -178.42(14) . . . . ?
O1 C4 C5 C6 -178.70(16) . . . . ?
O2 C1 C2 C3 179.45(16) . . . . ?
O2 C1 C6 S8 0.4(2) . . . . ?
O2 C1 C6 C5 -179.56(15) . . . . ?
O3 C11 C12 S3 3.2(2) . . . . ?
O3 C11 C12 C13 -178.13(16) . . . . ?
O5 C19 C20 S5 -1.2(2) . . . . ?
O5 C19 C20 C21 179.01(16) . . . . ?
O7 C27 C28 S7 -0.3(2) . . . . ?
O7 C27 C28 C29 179.81(16) . . . . ?
O9 C36 C37 S9 -0.2(2) . . . . ?
O9 C36 C37 C38 -179.70(16) . . . . ?
O11 C44 C45 S11 -1.0(2) . . . . ?
O11 C44 C45 C46 178.99(15) . . . . ?
O13 C52 C53 S13 3.6(2) . . . . ?
O13 C52 C53 C54 -178.83(16) . . . . ?
O15 C60 C61 S15 1.1(2) . . . . ?
O15 C60 C61 C62 -178.79(16) . . . . ?
C1 C2 C3 S1 179.62(13) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C1 C6 S8 179.39(13) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C2 C3 C4 O1 178.77(15) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 S1 S2 C9 82.95(9) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 S8 -179.70(13) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C7 O2 C1 C2 1.4(2) . . . . ?
C7 O2 C1 C6 -179.63(16) . . . . ?
C8 O1 C4 C3 168.25(16) . . . . ?
C8 O1 C4 C5 -12.9(3) . . . . ?
C9 C10 C11 O3 178.12(17) . . . . ?
C9 C10 C11 C12 -2.4(3) . . . . ?
C10 C9 C14 O4 -179.02(16) . . . . ?
C10 C9 C14 C13 1.4(3) . . . . ?
C10 C11 C12 S3 -176.38(14) . . . . ?
C10 C11 C12 C13 2.3(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 S3 S4 C17 88.69(9) . . . . ?
C12 C13 C14 O4 179.01(17) . . . . ?
C12 C13 C14 C9 -1.5(3) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
C15 O3 C11 C10 -3.8(3) . . . . ?
C15 O3 C11 C12 176.63(17) . . . . ?
C16 O4 C14 C9 -173.06(17) . . . . ?
C16 O4 C14 C13 6.5(3) . . . . ?
C17 C18 C19 O5 179.88(17) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C17 C22 O6 178.24(16) . . . . ?
C18 C17 C22 C21 -1.1(3) . . . . ?
C18 C19 C20 S5 178.20(14) . . . . ?
C18 C19 C20 C21 -1.6(3) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C20 S5 S6 C25 84.99(9) . . . . ?
C20 C21 C22 O6 -179.25(16) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C22 C17 C18 C19 0.8(3) . . . . ?
C23 O5 C19 C18 9.6(3) . . . . ?
C23 O5 C19 C20 -171.00(17) . . . . ?
C24 O6 C22 C17 175.76(16) . . . . ?
C24 O6 C22 C21 -5.0(3) . . . . ?
C25 C26 C27 O7 -179.97(16) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C25 C30 O8 179.55(16) . . . . ?
C26 C25 C30 C29 -1.1(3) . . . . ?
C26 C27 C28 S7 179.03(14) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C28 S7 S8 C6 92.07(8) . . . . ?
C28 C29 C30 O8 -179.69(17) . . . . ?
C28 C29 C30 C25 1.1(3) . . . . ?
C30 C25 C26 C27 0.2(3) . . . . ?
C31 O7 C27 C26 -0.6(3) . . . . ?
C31 O7 C27 C28 178.75(16) . . . . ?
C32 O8 C30 C25 178.92(19) . . . . ?
C32 O8 C30 C29 -0.4(3) . . . . ?
C34 C35 C36 O9 178.89(16) . . . . ?
C34 C35 C36 C37 -1.6(3) . . . . ?
C35 C34 C39 O10 -179.57(16) . . . . ?
C35 C34 C39 C38 -0.1(3) . . . . ?
C35 C36 C37 S9 -179.80(14) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C37 S9 S10 C42 91.86(8) . . . . ?
C37 C38 C39 O10 178.68(17) . . . . ?
C37 C38 C39 C34 -0.7(3) . . . . ?
C39 C34 C35 C36 1.3(3) . . . . ?
C40 O9 C36 C35 -1.1(3) . . . . ?
C40 O9 C36 C37 179.30(16) . . . . ?
C41 O10 C39 C34 174.78(19) . . . . ?
C41 O10 C39 C38 -4.6(3) . . . . ?
C42 C43 C44 O11 -179.40(16) . . . . ?
C42 C43 C44 C45 -0.3(3) . . . . ?
C43 C42 C47 O12 179.97(15) . . . . ?
C43 C42 C47 C46 -1.1(3) . . . . ?
C43 C44 C45 S11 179.79(13) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C44 C45 C46 C47 0.0(3) . . . . ?
C45 S11 S12 C50 83.90(8) . . . . ?
C45 C46 C47 O12 179.48(16) . . . . ?
C45 C46 C47 C42 0.6(3) . . . . ?
C47 C42 C43 C44 1.0(3) . . . . ?
C48 O11 C44 C43 -10.1(2) . . . . ?
C48 O11 C44 C45 170.79(15) . . . . ?
C49 O12 C47 C42 -179.00(15) . . . . ?
C49 O12 C47 C46 2.1(2) . . . . ?
C50 C51 C52 O13 178.20(16) . . . . ?
C50 C51 C52 C53 -1.7(3) . . . . ?
C51 C50 C55 O14 179.50(16) . . . . ?
C51 C50 C55 C54 -0.3(3) . . . . ?
C51 C52 C53 S13 -176.48(13) . . . . ?
C51 C52 C53 C54 1.1(3) . . . . ?
C52 C53 C54 C55 -0.1(3) . . . . ?
C53 S13 S14 C58 89.42(9) . . . . ?
C53 C54 C55 O14 179.90(17) . . . . ?
C53 C54 C55 C50 -0.3(3) . . . . ?
C55 C50 C51 C52 1.3(3) . . . . ?
C56 O13 C52 C51 8.5(3) . . . . ?
C56 O13 C52 C53 -171.62(16) . . . . ?
C57 O14 C55 C50 -175.59(17) . . . . ?
C57 O14 C55 C54 4.2(3) . . . . ?
C58 C59 C60 O15 178.32(16) . . . . ?
C58 C59 C60 C61 -0.3(3) . . . . ?
C59 C58 C63 O16 -179.07(15) . . . . ?
C59 C58 C63 C62 0.9(3) . . . . ?
C59 C60 C61 S15 179.82(14) . . . . ?
C59 C60 C61 C62 0.0(3) . . . . ?
C60 C61 C62 C63 0.8(3) . . . . ?
C61 S15 S16 C34 83.15(9) . . . . ?
C61 C62 C63 O16 178.66(16) . . . . ?
C61 C62 C63 C58 -1.2(3) . . . . ?
C63 C58 C59 C60 -0.1(3) . . . . ?
C64 O15 C60 C59 12.6(3) . . . . ?
C64 O15 C60 C61 -168.69(17) . . . . ?
C65 O16 C63 C58 -177.01(16) . . . . ?
C65 O16 C63 C62 3.1(3) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 934188'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global


# Attachment '19493_web_deposit_cif_file_2_VanMeerveltLuc_1366058666.WDH1020b_fin_twin.cif'

data_wdh1020b_twin1_hklf4
#TrackingRef '19493_web_deposit_cif_file_2_VanMeerveltLuc_1366058666.WDH1020b_fin_twin.cif'

_audit_creation_date             2013-04-11
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C36 H40 O8 S4, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C38 H43 N O8 S4'
_chemical_formula_weight         769.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H20 O5 N4 S4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.8050(10)
_cell_length_b                   16.8099(6)
_cell_length_c                   11.1767(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.785(5)
_cell_angle_gamma                90.00
_cell_volume                     3628.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1450
_cell_measurement_theta_min      3.2230
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb 1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4231
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -4.00 52.00 1.0000 95.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 57.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
2 omega -11.00 21.00 1.0000 95.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 -99.0000 -60.0000 32

#__ type_ start__ end____ width___ exp.time_
3 omega -39.00 52.00 1.0000 95.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 57.0000 -60.0000 91

#__ type_ start__ end____ width___ exp.time_
4 omega -3.00 22.00 1.0000 95.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 -99.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
5 omega -74.00 -36.00 1.0000 95.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 -178.0000 150.0000 38

#__ type_ start__ end____ width___ exp.time_
6 omega -59.00 -34.00 1.0000 95.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 178.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
7 omega -94.00 -49.00 1.0000 95.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 178.0000 60.0000 45

#__ type_ start__ end____ width___ exp.time_
8 omega 19.00 52.00 1.0000 95.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 57.0000 -30.0000 33

#__ type_ start__ end____ width___ exp.time_
9 omega -86.00 0.00 1.0000 95.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 -57.0000 30.0000 86
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0039346000
_diffrn_orient_matrix_UB_12      0.0181080000
_diffrn_orient_matrix_UB_13      -0.0553616000
_diffrn_orient_matrix_UB_21      0.0365003000
_diffrn_orient_matrix_UB_22      -0.0032142000
_diffrn_orient_matrix_UB_23      0.0195644000
_diffrn_orient_matrix_UB_31      -0.0012225000
_diffrn_orient_matrix_UB_32      -0.0379586000
_diffrn_orient_matrix_UB_33      -0.0281125000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.8236 7719 7550
2 0.1764 0 7550

_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_reflns_number_gt                3679
_reflns_number_total             4231
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb 1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb 1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb 1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+8.4547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.18814(3) 0.14565(3) 0.57291(5) 0.01585(15) Uani 1 1 d . . .
S2 S 0.16043(3) 0.36016(3) 1.02405(5) 0.01606(15) Uani 1 1 d . . .
O1 O 0.18310(10) 0.41525(9) 0.80316(16) 0.0240(4) Uani 1 1 d . . .
O2 O 0.17317(9) 0.08840(9) 0.80293(14) 0.0165(3) Uani 1 1 d . . .
O3 O -0.10822(9) 0.36541(10) 1.07284(17) 0.0230(4) Uani 1 1 d . . .
O4 O 0.09428(9) 0.13442(9) 1.12956(16) 0.0195(4) Uani 1 1 d . . .
N1 N 0.0000 0.0998(2) 0.7500 0.0657(15) Uani 1 2 d S . .
C1 C 0.15317(12) 0.20804(13) 0.44054(19) 0.0156(5) Uani 1 1 d . . .
H1A H 0.1804 0.2564 0.4466 0.019 Uiso 1 1 calc R . .
H1B H 0.1581 0.1803 0.3669 0.019 Uiso 1 1 calc R . .
C2 C 0.18110(11) 0.20690(12) 0.6980(2) 0.0126(4) Uani 1 1 d . . .
C3 C 0.18560(11) 0.28961(13) 0.6956(2) 0.0147(4) Uani 1 1 d . . .
H3 H 0.1924 0.3153 0.6255 0.018 Uiso 1 1 calc R . .
C4 C 0.17992(11) 0.33361(13) 0.7979(2) 0.0143(4) Uani 1 1 d . . .
C5 C 0.16891(11) 0.29665(13) 0.9032(2) 0.0126(4) Uani 1 1 d . . .
C6 C 0.16605(11) 0.21405(13) 0.9065(2) 0.0134(4) Uani 1 1 d . . .
H6 H 0.1594 0.1885 0.9768 0.016 Uiso 1 1 calc R . .
C7 C 0.17312(11) 0.16968(12) 0.8053(2) 0.0120(4) Uani 1 1 d . . .
C8 C 0.21518(17) 0.45457(15) 0.7210(3) 0.0342(7) Uani 1 1 d . . .
H8A H 0.1870 0.4501 0.6396 0.051 Uiso 1 1 calc R . .
H8B H 0.2596 0.4310 0.7237 0.051 Uiso 1 1 calc R . .
H8C H 0.2210 0.5097 0.7433 0.051 Uiso 1 1 calc R . .
C9 C 0.16193(13) 0.04861(13) 0.9092(2) 0.0202(5) Uani 1 1 d . . .
H9A H 0.1619 -0.0078 0.8962 0.030 Uiso 1 1 calc R . .
H9B H 0.1181 0.0646 0.9246 0.030 Uiso 1 1 calc R . .
H9C H 0.1982 0.0623 0.9784 0.030 Uiso 1 1 calc R . .
C10 C 0.13887(12) 0.29392(13) 1.1386(2) 0.0151(5) Uani 1 1 d . . .
H10A H 0.1671 0.2464 1.1438 0.018 Uiso 1 1 calc R . .
H10B H 0.1502 0.3200 1.2179 0.018 Uiso 1 1 calc R . .
C11 C 0.06323(12) 0.26996(13) 1.11095(19) 0.0143(4) Uani 1 1 d . . .
C12 C 0.01245(12) 0.32851(13) 1.0954(2) 0.0165(5) Uani 1 1 d . . .
H12 H 0.0255 0.3817 1.0959 0.020 Uiso 1 1 calc R . .
C13 C -0.05700(12) 0.30978(13) 1.07921(19) 0.0155(5) Uani 1 1 d . . .
C14 C -0.07785(11) 0.23016(13) 1.07216(19) 0.0141(5) Uani 1 1 d . . .
C15 C -0.02731(12) 0.17145(13) 1.0856(2) 0.0157(5) Uani 1 1 d . . .
H15 H -0.0405 0.1182 1.0798 0.019 Uiso 1 1 calc R . .
C16 C 0.04248(12) 0.19075(13) 1.10739(19) 0.0150(5) Uani 1 1 d . . .
C17 C -0.08788(15) 0.44653(15) 1.0878(3) 0.0332(7) Uani 1 1 d . . .
H17A H -0.0657 0.4618 1.0232 0.050 Uiso 1 1 calc R . .
H17B H -0.0562 0.4534 1.1657 0.050 Uiso 1 1 calc R . .
H17C H -0.1280 0.4792 1.0848 0.050 Uiso 1 1 calc R . .
C18 C 0.07386(14) 0.05343(14) 1.1375(2) 0.0237(5) Uani 1 1 d . . .
H18A H 0.0449 0.0374 1.0607 0.036 Uiso 1 1 calc R . .
H18B H 0.0487 0.0483 1.2013 0.036 Uiso 1 1 calc R . .
H18C H 0.1143 0.0202 1.1559 0.036 Uiso 1 1 calc R . .
C19 C 0.0000 0.2552(2) 0.7500 0.0356(10) Uani 1 2 d S . .
H19A H -0.0446 0.2742 0.7075 0.053 Uiso 0.50 1 calc PR A -1
H19B H 0.0348 0.2742 0.7094 0.053 Uiso 0.50 1 calc PR A -1
H19C H 0.0098 0.2742 0.8330 0.053 Uiso 0.50 1 calc PR A -1
C20 C 0.0000 0.1676(3) 0.7500 0.0391(10) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0178(3) 0.0152(3) 0.0148(3) -0.0027(2) 0.0040(2) 0.0014(2)
S2 0.0175(3) 0.0131(3) 0.0181(3) -0.0046(2) 0.0050(2) -0.0015(2)
O1 0.0376(11) 0.0102(7) 0.0290(9) -0.0012(7) 0.0176(8) -0.0025(7)
O2 0.0241(9) 0.0114(7) 0.0151(8) -0.0005(6) 0.0064(7) 0.0001(6)
O3 0.0203(9) 0.0182(8) 0.0306(10) -0.0011(7) 0.0060(8) 0.0052(7)
O4 0.0184(9) 0.0156(8) 0.0241(9) 0.0022(6) 0.0036(7) 0.0036(7)
N1 0.030(2) 0.036(2) 0.124(5) 0.000 0.002(3) 0.000
C1 0.0212(12) 0.0164(11) 0.0098(10) -0.0026(8) 0.0043(9) -0.0046(9)
C2 0.0087(10) 0.0143(10) 0.0141(10) -0.0025(8) 0.0008(8) -0.0010(8)
C3 0.0116(10) 0.0153(10) 0.0173(11) 0.0020(9) 0.0032(9) -0.0014(9)
C4 0.0111(10) 0.0112(10) 0.0201(11) -0.0001(9) 0.0026(9) -0.0005(8)
C5 0.0079(10) 0.0150(10) 0.0142(10) -0.0036(8) 0.0011(8) -0.0006(8)
C6 0.0112(10) 0.0144(10) 0.0136(10) 0.0006(8) 0.0006(9) -0.0004(8)
C7 0.0086(10) 0.0110(9) 0.0154(10) -0.0006(8) 0.0003(8) 0.0005(8)
C8 0.057(2) 0.0177(12) 0.0327(15) 0.0004(11) 0.0192(14) -0.0128(13)
C9 0.0304(14) 0.0139(11) 0.0175(11) 0.0021(9) 0.0079(10) -0.0022(10)
C10 0.0152(11) 0.0159(11) 0.0139(10) -0.0030(8) 0.0023(9) 0.0009(9)
C11 0.0149(11) 0.0181(11) 0.0094(10) -0.0020(8) 0.0017(8) 0.0015(9)
C12 0.0207(12) 0.0145(10) 0.0142(10) -0.0005(9) 0.0036(9) 0.0000(9)
C13 0.0186(11) 0.0167(11) 0.0112(10) -0.0003(9) 0.0032(9) 0.0054(9)
C14 0.0159(11) 0.0176(11) 0.0087(10) 0.0006(8) 0.0028(9) 0.0017(9)
C15 0.0197(12) 0.0136(10) 0.0141(10) 0.0017(8) 0.0045(9) 0.0004(9)
C16 0.0175(11) 0.0170(11) 0.0099(10) 0.0008(9) 0.0020(9) 0.0049(9)
C17 0.0314(15) 0.0172(12) 0.0480(17) -0.0026(12) 0.0021(13) 0.0088(11)
C18 0.0268(14) 0.0159(11) 0.0294(13) 0.0065(10) 0.0086(11) 0.0057(10)
C19 0.0201(19) 0.040(2) 0.041(2) 0.000 -0.0042(18) 0.000
C20 0.019(2) 0.039(2) 0.055(3) 0.000 -0.0012(19) 0.000

_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 1.821(2) . ?
S1 C2 1.767(2) . ?
S2 C5 1.759(2) . ?
S2 C10 1.818(2) . ?
O1 C4 1.374(3) . ?
O1 C8 1.393(3) . ?
O2 C7 1.367(2) . ?
O2 C9 1.423(3) . ?
O3 C13 1.370(3) . ?
O3 C17 1.421(3) . ?
O4 C16 1.378(3) . ?
O4 C18 1.429(3) . ?
N1 C20 1.140(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C14 1.513(3) 2_556 ?
C2 C3 1.394(3) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.390(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.516(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 C14 1.398(3) . ?
C14 C1 1.513(3) 2_556 ?
C14 C15 1.390(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.472(6) . ?

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
C2 S1 C1 103.00(10) . . ?
C5 S2 C10 104.26(10) . . ?
C4 O1 C8 117.95(19) . . ?
C7 O2 C9 116.92(17) . . ?
C13 O3 C17 117.5(2) . . ?
C16 O4 C18 117.15(19) . . ?
S1 C1 H1A 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C14 C1 S1 114.06(15) 2_556 . ?
C14 C1 H1A 108.7 2_556 . ?
C14 C1 H1B 108.7 2_556 . ?
C3 C2 S1 123.35(17) . . ?
C7 C2 S1 117.63(16) . . ?
C7 C2 C3 119.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
O1 C4 C3 123.8(2) . . ?
O1 C4 C5 115.08(19) . . ?
C3 C4 C5 121.1(2) . . ?
C4 C5 S2 116.01(16) . . ?
C4 C5 C6 118.9(2) . . ?
C6 C5 S2 125.06(17) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
O2 C7 C2 115.57(18) . . ?
O2 C7 C6 123.65(19) . . ?
C6 C7 C2 120.78(19) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C10 H10A 108.9 . . ?
S2 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 S2 113.26(15) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 C16 118.2(2) . . ?
C16 C11 C10 122.2(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 H12 119.1 . . ?
O3 C13 C12 123.7(2) . . ?
O3 C13 C14 116.4(2) . . ?
C12 C13 C14 119.9(2) . . ?
C13 C14 C1 120.9(2) . 2_556 ?
C15 C14 C1 120.5(2) . 2_556 ?
C15 C14 C13 118.5(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
O4 C16 C11 116.7(2) . . ?
O4 C16 C15 123.0(2) . . ?
C15 C16 C11 120.3(2) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
N1 C20 C19 180.000(1) . . ?

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 C2 C3 C4 -179.66(17) . . . . ?
S1 C2 C7 O2 1.4(3) . . . . ?
S1 C2 C7 C6 -178.86(16) . . . . ?
S2 C5 C6 C7 179.73(16) . . . . ?
S2 C10 C11 C12 -56.6(2) . . . . ?
S2 C10 C11 C16 127.16(19) . . . . ?
O1 C4 C5 S2 0.4(3) . . . . ?
O1 C4 C5 C6 -179.0(2) . . . . ?
O3 C13 C14 C1 -0.6(3) . . . 2_556 ?
O3 C13 C14 C15 -176.22(19) . . . . ?
C1 S1 C2 C3 -30.8(2) . . . . ?
C1 S1 C2 C7 151.57(17) . . . . ?
C1 C14 C15 C16 -174.65(19) 2_556 . . . ?
C2 S1 C1 C14 -62.59(17) . . . 2_556 ?
C2 C3 C4 O1 -179.4(2) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C2 C7 O2 -176.32(19) . . . . ?
C3 C2 C7 C6 3.4(3) . . . . ?
C3 C4 C5 S2 -178.34(17) . . . . ?
C3 C4 C5 C6 2.2(3) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C5 S2 C10 C11 -79.83(17) . . . . ?
C5 C6 C7 O2 177.8(2) . . . . ?
C5 C6 C7 C2 -1.9(3) . . . . ?
C7 C2 C3 C4 -2.1(3) . . . . ?
C8 O1 C4 C3 -21.5(3) . . . . ?
C8 O1 C4 C5 159.8(2) . . . . ?
C9 O2 C7 C2 -177.2(2) . . . . ?
C9 O2 C7 C6 3.1(3) . . . . ?
C10 S2 C5 C4 174.85(16) . . . . ?
C10 S2 C5 C6 -5.8(2) . . . . ?
C10 C11 C12 C13 -175.1(2) . . . . ?
C10 C11 C16 O4 -0.4(3) . . . . ?
C10 C11 C16 C15 177.94(19) . . . . ?
C11 C12 C13 O3 174.9(2) . . . . ?
C11 C12 C13 C14 -3.2(3) . . . . ?
C12 C11 C16 O4 -176.68(19) . . . . ?
C12 C11 C16 C15 1.7(3) . . . . ?
C12 C13 C14 C1 177.59(19) . . . 2_556 ?
C12 C13 C14 C15 2.0(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C15 C16 O4 175.4(2) . . . . ?
C14 C15 C16 C11 -2.9(3) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
C17 O3 C13 C12 -2.1(3) . . . . ?
C17 O3 C13 C14 176.0(2) . . . . ?
C18 O4 C16 C11 174.3(2) . . . . ?
C18 O4 C16 C15 -4.0(3) . . . . ?



_database_code_depnum_ccdc_archive 'CCDC 934190'