# 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
#  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_mx06_13
#TrackingRef 'MX06_13.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H54 O4 S2'
_chemical_formula_sum            'C57 H54 O4 S2'
_chemical_formula_weight         867.12

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4579(9)
_cell_length_b                   14.041(2)
_cell_length_c                   18.191(3)
_cell_angle_alpha                103.997(14)
_cell_angle_beta                 100.110(11)
_cell_angle_gamma                98.796(11)
_cell_volume                     2258.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9215
_cell_measurement_theta_min      2.5689
_cell_measurement_theta_max      66.3523

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_min  0.77337
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24991
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         66.80
_reflns_number_total             7864
_reflns_number_gt                6265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed/POVRay
_computing_publication_material  CIFTAB

_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.

There is a Hirsfeld test violation for atoms C51-C56 (forming part of the
hexyl-ethyl side chain) which may be the result of unresolved disorder in
the molecule as indiacted by ellipsoids that are elongated perpendicular
to the plane in one of the benzodione moieties. A weak DELU restraint was
applied.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+1.6949P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7864
_refine_ls_number_parameters     572
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1915
_refine_ls_wR_factor_gt          0.1740
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46767(7) 0.26453(5) 0.03558(4) 0.0391(2) Uani 1 1 d . . .
S2 S 1.13989(8) 1.13116(5) 0.26046(4) 0.0470(2) Uani 1 1 d . . .
O1 O 0.5080(2) 0.08786(16) -0.06852(14) 0.0523(5) Uani 1 1 d . . .
O2 O 0.0708(3) -0.10889(16) -0.05049(19) 0.0721(8) Uani 1 1 d . . .
O3 O 1.4799(3) 1.48948(17) 0.34459(14) 0.0619(6) Uani 1 1 d . . .
O4 O 1.1221(4) 1.4194(2) 0.4867(2) 0.0999(12) Uani 1 1 d . . .
C1 C 0.6962(3) 0.7245(2) 0.26758(17) 0.0448(7) Uani 1 1 d . . .
C2 C 0.6628(3) 0.6336(2) 0.19690(16) 0.0399(6) Uani 1 1 d . . .
C3 C 0.5756(3) 0.5408(2) 0.18648(17) 0.0411(6) Uani 1 1 d . . .
H3 H 0.5282 0.5277 0.2260 0.049 Uiso 1 1 calc R . .
C4 C 0.5582(3) 0.46631(19) 0.11646(16) 0.0387(6) Uani 1 1 d . . .
C5 C 0.6342(3) 0.4858(2) 0.06027(17) 0.0408(6) Uani 1 1 d . . .
H5 H 0.6247 0.4343 0.0138 0.049 Uiso 1 1 calc R . .
C6 C 0.7224(3) 0.5781(2) 0.07096(17) 0.0399(6) Uani 1 1 d . . .
H6 H 0.7735 0.5904 0.0326 0.048 Uiso 1 1 calc R . .
C7 C 0.7349(3) 0.6528(2) 0.13928(17) 0.0389(6) Uani 1 1 d . . .
C8 C 0.4546(3) 0.3714(2) 0.10197(17) 0.0397(6) Uani 1 1 d . . .
C9 C 0.3355(3) 0.3552(2) 0.13498(17) 0.0428(6) Uani 1 1 d . . .
H9 H 0.3108 0.4054 0.1731 0.051 Uiso 1 1 calc R . .
C10 C 0.2551(3) 0.2566(2) 0.10603(17) 0.0413(6) Uani 1 1 d . . .
H10 H 0.1694 0.2331 0.1223 0.050 Uiso 1 1 calc R . .
C11 C 0.3124(3) 0.1967(2) 0.05162(17) 0.0393(6) Uani 1 1 d . . .
C12 C 0.2463(3) 0.0937(2) 0.01490(18) 0.0417(6) Uani 1 1 d . . .
H12 H 0.1601 0.0717 0.0314 0.050 Uiso 1 1 calc R . .
C13 C 0.2811(3) 0.0206(2) -0.03873(18) 0.0408(6) Uani 1 1 d . . .
C14 C 0.1835(3) -0.0805(2) -0.0692(2) 0.0496(8) Uani 1 1 d . . .
C15 C 0.2500(3) -0.1399(2) -0.12781(19) 0.0469(7) Uani 1 1 d . . .
C16 C 0.2015(4) -0.2387(2) -0.1730(2) 0.0540(8) Uani 1 1 d . . .
H16 H 0.1115 -0.2776 -0.1710 0.065 Uiso 1 1 calc R . .
C17 C 0.2881(4) -0.2784(3) -0.2209(2) 0.0590(9) Uani 1 1 d . . .
H17 H 0.2571 -0.3456 -0.2526 0.071 Uiso 1 1 calc R . .
C18 C 0.4197(4) -0.2220(3) -0.22370(19) 0.0581(9) Uani 1 1 d . . .
H18 H 0.4783 -0.2518 -0.2564 0.070 Uiso 1 1 calc R . .
C19 C 0.4674(4) -0.1231(3) -0.17973(19) 0.0526(8) Uani 1 1 d . . .
H19 H 0.5570 -0.0842 -0.1823 0.063 Uiso 1 1 calc R . .
C20 C 0.3804(3) -0.0827(2) -0.13190(17) 0.0445(7) Uani 1 1 d . . .
C21 C 0.4040(3) 0.0197(2) -0.07798(17) 0.0421(6) Uani 1 1 d . . .
C22 C 0.7873(3) 0.8006(2) 0.23819(17) 0.0422(6) Uani 1 1 d . . .
C23 C 0.8455(3) 0.9001(2) 0.27601(18) 0.0451(7) Uani 1 1 d . . .
H23 H 0.8256 0.9295 0.3249 0.054 Uiso 1 1 calc R . .
C24 C 0.9346(3) 0.9579(2) 0.24165(18) 0.0436(7) Uani 1 1 d . . .
C25 C 0.9618(3) 0.9128(2) 0.16934(18) 0.0438(7) Uani 1 1 d . . .
H25 H 1.0230 0.9512 0.1463 0.053 Uiso 1 1 calc R . .
C26 C 0.9012(3) 0.8132(2) 0.13095(18) 0.0425(6) Uani 1 1 d . . .
H26 H 0.9196 0.7835 0.0817 0.051 Uiso 1 1 calc R . .
C27 C 0.8131(3) 0.75764(19) 0.16546(16) 0.0383(6) Uani 1 1 d . . .
C28 C 0.9958(3) 1.0630(2) 0.2827(2) 0.0477(7) Uani 1 1 d . . .
C29 C 0.9538(4) 1.1229(2) 0.3431(2) 0.0616(10) Uani 1 1 d . . .
H29 H 0.8737 1.0995 0.3636 0.074 Uiso 1 1 calc R . .
C30 C 1.0357(5) 1.2193(3) 0.3722(3) 0.0767(13) Uani 1 1 d . . .
H30 H 1.0191 1.2676 0.4146 0.092 Uiso 1 1 calc R . .
C31 C 1.1435(4) 1.2378(2) 0.3332(2) 0.0487(7) Uani 1 1 d . . .
C32 C 1.2508(3) 1.3257(2) 0.34244(18) 0.0456(7) Uani 1 1 d . . .
H32 H 1.3103 1.3188 0.3053 0.055 Uiso 1 1 calc R . .
C33 C 1.2830(4) 1.4178(2) 0.39511(18) 0.0468(7) Uani 1 1 d . . .
C34 C 1.4018(4) 1.4962(2) 0.39094(18) 0.0470(7) Uani 1 1 d . . .
C35 C 1.4064(3) 1.5859(2) 0.45492(17) 0.0449(7) Uani 1 1 d . . .
C36 C 1.4980(4) 1.6807(2) 0.4767(2) 0.0545(8) Uani 1 1 d . . .
H36 H 1.5731 1.6959 0.4504 0.065 Uiso 1 1 calc R . .
C37 C 1.4744(4) 1.7516(2) 0.5386(2) 0.0598(9) Uani 1 1 d . . .
H37 H 1.5355 1.8166 0.5551 0.072 Uiso 1 1 calc R . .
C38 C 1.3654(4) 1.7308(3) 0.5769(2) 0.0612(9) Uani 1 1 d . . .
H38 H 1.3514 1.7819 0.6183 0.073 Uiso 1 1 calc R . .
C39 C 1.2765(5) 1.6374(3) 0.5562(2) 0.0652(10) Uani 1 1 d . . .
H39 H 1.2022 1.6227 0.5832 0.078 Uiso 1 1 calc R . .
C40 C 1.2985(4) 1.5659(2) 0.49533(18) 0.0496(7) Uani 1 1 d . . .
C41 C 1.2179(4) 1.4599(2) 0.4611(2) 0.0603(9) Uani 1 1 d . . .
C42 C 0.7923(4) 0.7037(2) 0.33926(18) 0.0517(8) Uani 1 1 d . . .
H42A H 0.8110 0.7642 0.3838 0.062 Uiso 1 1 calc R . .
H42B H 0.7338 0.6485 0.3529 0.062 Uiso 1 1 calc R . .
C43 C 0.9412(4) 0.6762(2) 0.3301(2) 0.0570(8) Uani 1 1 d . . .
H43 H 0.9622 0.6964 0.2833 0.068 Uiso 1 1 calc R . .
C44 C 1.0676(4) 0.7365(3) 0.3968(3) 0.0732(11) Uani 1 1 d . . .
H44A H 1.0479 0.7215 0.4450 0.088 Uiso 1 1 calc R . .
H44B H 1.1575 0.7122 0.3875 0.088 Uiso 1 1 calc R . .
C45 C 1.0990(4) 0.8476(3) 0.4111(3) 0.0708(11) Uani 1 1 d . . .
H45A H 1.0163 0.8730 0.4300 0.085 Uiso 1 1 calc R . .
H45B H 1.0994 0.8620 0.3604 0.085 Uiso 1 1 calc R . .
C46 C 1.2380(5) 0.9070(3) 0.4667(3) 0.0840(13) Uani 1 1 d . . .
H46A H 1.2402 0.8918 0.5172 0.101 Uiso 1 1 calc R . .
H46B H 1.3219 0.8846 0.4469 0.101 Uiso 1 1 calc R . .
C47 C 1.2584(6) 1.0175(3) 0.4800(4) 0.112(2) Uani 1 1 d . . .
H47A H 1.2589 1.0338 0.4306 0.168 Uiso 1 1 calc R . .
H47B H 1.3520 1.0503 0.5167 0.168 Uiso 1 1 calc R . .
H47C H 1.1779 1.0411 0.5014 0.168 Uiso 1 1 calc R . .
C48 C 0.9354(5) 0.5641(3) 0.3109(3) 0.0749(12) Uani 1 1 d . . .
H48A H 0.8379 0.5293 0.2775 0.090 Uiso 1 1 calc R . .
H48B H 0.9435 0.5442 0.3599 0.090 Uiso 1 1 calc R . .
C49 C 1.0519(5) 0.5266(3) 0.2705(3) 0.0847(13) Uani 1 1 d . . .
H49A H 1.0327 0.5325 0.2172 0.127 Uiso 1 1 calc R . .
H49B H 1.0494 0.4562 0.2693 0.127 Uiso 1 1 calc R . .
H49C H 1.1488 0.5669 0.2988 0.127 Uiso 1 1 calc R . .
C50 C 0.5576(3) 0.7582(2) 0.28996(18) 0.0488(7) Uani 1 1 d . . .
H50A H 0.4993 0.7022 0.3029 0.059 Uiso 1 1 calc R . .
H50B H 0.5894 0.8148 0.3378 0.059 Uiso 1 1 calc R . .
C51 C 0.4563(4) 0.7906(3) 0.2291(2) 0.0594(8) Uani 1 1 d U . .
H51 H 0.5158 0.8107 0.1930 0.071 Uiso 1 1 calc R . .
C52 C 0.3287(4) 0.7060(3) 0.1807(2) 0.0593(8) Uani 1 1 d . . .
H52A H 0.2548 0.6978 0.2123 0.071 Uiso 1 1 calc R . .
H52B H 0.3653 0.6429 0.1689 0.071 Uiso 1 1 calc R . .
C53 C 0.2528(4) 0.7217(3) 0.1039(2) 0.0601(9) Uani 1 1 d . . .
H53A H 0.2122 0.7832 0.1152 0.072 Uiso 1 1 calc R . .
H53B H 0.3263 0.7315 0.0724 0.072 Uiso 1 1 calc R . .
C54 C 0.1313(4) 0.6347(3) 0.0577(2) 0.0621(9) Uani 1 1 d . . .
H54A H 0.0512 0.6310 0.0860 0.074 Uiso 1 1 calc R . .
H54B H 0.1687 0.5719 0.0531 0.074 Uiso 1 1 calc R . .
C55 C 0.0699(4) 0.6418(3) -0.0226(2) 0.0692(10) Uani 1 1 d . . .
H55A H 0.0398 0.7062 -0.0188 0.104 Uiso 1 1 calc R . .
H55B H -0.0152 0.5870 -0.0479 0.104 Uiso 1 1 calc R . .
H55C H 0.1452 0.6367 -0.0533 0.104 Uiso 1 1 calc R . .
C56 C 0.3947(6) 0.8843(3) 0.2674(3) 0.0943(15) Uani 1 1 d U . .
H56A H 0.3256 0.8990 0.2260 0.113 Uiso 1 1 calc R . .
H56B H 0.3376 0.8655 0.3042 0.113 Uiso 1 1 calc R . .
C57 C 0.5049(6) 0.9788(3) 0.3098(3) 0.0922(14) Uani 1 1 d . . .
H57A H 0.5627 0.9697 0.3570 0.138 Uiso 1 1 calc R . .
H57B H 0.4538 1.0340 0.3240 0.138 Uiso 1 1 calc R . .
H57C H 0.5702 0.9947 0.2763 0.138 Uiso 1 1 calc R . .

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 0.0317(4) 0.0286(3) 0.0502(4) 0.0099(3) -0.0004(3) -0.0017(2)
S2 0.0489(4) 0.0336(4) 0.0522(4) 0.0109(3) 0.0080(3) -0.0054(3)
O1 0.0447(12) 0.0409(11) 0.0680(14) 0.0153(10) 0.0108(10) 0.0003(9)
O2 0.0399(13) 0.0332(11) 0.128(2) -0.0031(13) 0.0249(14) -0.0040(9)
O3 0.0663(15) 0.0477(13) 0.0602(14) 0.0053(11) 0.0187(12) -0.0131(11)
O4 0.134(3) 0.0450(14) 0.120(3) 0.0007(15) 0.084(2) -0.0157(16)
C1 0.0451(17) 0.0314(14) 0.0477(16) 0.0107(12) 0.0005(13) -0.0115(12)
C2 0.0357(15) 0.0314(13) 0.0443(15) 0.0102(11) -0.0036(12) -0.0033(11)
C3 0.0378(15) 0.0338(14) 0.0444(15) 0.0116(12) -0.0003(12) -0.0052(11)
C4 0.0340(14) 0.0290(13) 0.0456(15) 0.0109(11) -0.0041(11) -0.0018(11)
C5 0.0349(15) 0.0333(14) 0.0471(15) 0.0092(12) -0.0016(12) 0.0009(11)
C6 0.0323(14) 0.0353(14) 0.0472(15) 0.0128(12) 0.0001(11) 0.0004(11)
C7 0.0326(14) 0.0315(13) 0.0465(15) 0.0137(12) -0.0032(11) -0.0024(11)
C8 0.0364(15) 0.0296(13) 0.0458(15) 0.0107(11) -0.0041(12) -0.0006(11)
C9 0.0410(16) 0.0301(13) 0.0477(16) 0.0054(12) 0.0005(12) -0.0018(11)
C10 0.0297(14) 0.0337(14) 0.0540(16) 0.0096(12) 0.0028(12) -0.0017(11)
C11 0.0308(14) 0.0307(13) 0.0508(16) 0.0121(12) -0.0011(12) -0.0010(10)
C12 0.0291(14) 0.0299(13) 0.0589(17) 0.0109(12) -0.0005(12) -0.0009(10)
C13 0.0274(14) 0.0290(13) 0.0579(17) 0.0078(12) -0.0020(12) 0.0010(10)
C14 0.0336(16) 0.0297(14) 0.074(2) 0.0053(14) -0.0007(14) 0.0015(12)
C15 0.0401(16) 0.0358(15) 0.0561(17) 0.0086(13) -0.0066(13) 0.0080(12)
C16 0.0498(19) 0.0359(15) 0.064(2) 0.0060(14) -0.0058(15) 0.0067(13)
C17 0.070(2) 0.0434(17) 0.0533(18) 0.0031(14) -0.0041(16) 0.0158(16)
C18 0.071(2) 0.057(2) 0.0454(17) 0.0094(15) 0.0062(15) 0.0245(18)
C19 0.0542(19) 0.0560(19) 0.0488(17) 0.0184(14) 0.0055(14) 0.0146(15)
C20 0.0427(17) 0.0391(15) 0.0484(16) 0.0135(13) -0.0022(13) 0.0103(13)
C21 0.0385(16) 0.0353(14) 0.0476(16) 0.0137(12) -0.0036(12) 0.0043(12)
C22 0.0388(15) 0.0321(14) 0.0505(16) 0.0146(12) 0.0004(12) -0.0021(11)
C23 0.0454(17) 0.0312(14) 0.0523(17) 0.0117(12) 0.0041(13) -0.0036(12)
C24 0.0391(15) 0.0281(13) 0.0590(18) 0.0149(12) 0.0016(13) -0.0004(11)
C25 0.0413(16) 0.0334(14) 0.0574(18) 0.0207(13) 0.0074(13) 0.0010(12)
C26 0.0390(15) 0.0345(14) 0.0518(16) 0.0163(12) 0.0024(12) 0.0023(11)
C27 0.0341(14) 0.0293(13) 0.0457(15) 0.0131(11) -0.0035(11) -0.0012(10)
C28 0.0446(17) 0.0314(14) 0.0646(19) 0.0171(14) 0.0071(14) 0.0004(12)
C29 0.063(2) 0.0278(14) 0.091(3) 0.0051(15) 0.0413(19) -0.0090(14)
C30 0.087(3) 0.0324(16) 0.107(3) 0.0015(18) 0.052(3) -0.0064(17)
C31 0.0494(18) 0.0307(14) 0.0630(19) 0.0146(13) 0.0083(14) 0.0017(12)
C32 0.0460(17) 0.0370(15) 0.0502(16) 0.0146(13) 0.0057(13) -0.0010(12)
C33 0.0538(18) 0.0355(15) 0.0491(17) 0.0151(13) 0.0070(14) 0.0023(13)
C34 0.0489(18) 0.0406(16) 0.0445(16) 0.0127(13) 0.0001(14) -0.0018(13)
C35 0.0480(17) 0.0382(15) 0.0419(15) 0.0123(12) -0.0027(13) 0.0013(12)
C36 0.056(2) 0.0452(17) 0.0534(18) 0.0135(14) 0.0020(15) -0.0042(14)
C37 0.068(2) 0.0364(16) 0.0566(19) 0.0057(14) -0.0091(17) -0.0057(15)
C38 0.085(3) 0.0427(17) 0.0490(18) 0.0091(14) 0.0047(17) 0.0090(17)
C39 0.094(3) 0.0449(18) 0.061(2) 0.0151(16) 0.028(2) 0.0134(18)
C40 0.064(2) 0.0354(15) 0.0476(16) 0.0144(13) 0.0084(14) 0.0037(14)
C41 0.073(2) 0.0375(16) 0.071(2) 0.0156(15) 0.0247(18) 0.0000(15)
C42 0.061(2) 0.0364(15) 0.0454(16) 0.0128(13) -0.0021(14) -0.0132(13)
C43 0.057(2) 0.0418(17) 0.062(2) 0.0151(15) -0.0044(16) -0.0035(14)
C44 0.059(2) 0.052(2) 0.091(3) 0.0120(19) -0.006(2) -0.0038(17)
C45 0.050(2) 0.0469(19) 0.096(3) 0.0116(19) -0.0081(19) -0.0051(15)
C46 0.073(3) 0.060(2) 0.096(3) 0.005(2) 0.001(2) -0.008(2)
C47 0.091(4) 0.057(3) 0.146(5) 0.013(3) -0.031(3) -0.020(2)
C48 0.069(3) 0.047(2) 0.086(3) 0.0102(19) -0.015(2) -0.0043(18)
C49 0.090(3) 0.052(2) 0.103(3) 0.012(2) 0.009(3) 0.019(2)
C50 0.0505(18) 0.0400(15) 0.0462(16) 0.0097(13) 0.0052(13) -0.0098(13)
C51 0.054(2) 0.0548(19) 0.059(2) 0.0137(16) 0.0024(15) -0.0037(15)
C52 0.0508(19) 0.0497(18) 0.071(2) 0.0138(16) 0.0093(16) 0.0000(15)
C53 0.0490(19) 0.058(2) 0.065(2) 0.0090(16) 0.0073(16) 0.0059(15)
C54 0.062(2) 0.054(2) 0.069(2) 0.0156(17) 0.0149(17) 0.0120(16)
C55 0.063(2) 0.065(2) 0.071(2) 0.0104(19) 0.0103(18) 0.0073(18)
C56 0.101(4) 0.053(2) 0.101(3) 0.012(2) -0.025(3) 0.001(2)
C57 0.116(4) 0.059(2) 0.086(3) 0.009(2) 0.007(3) 0.010(2)

_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 C8 1.720(3) . ?
S1 C11 1.734(3) . ?
S2 C28 1.709(3) . ?
S2 C31 1.733(3) . ?
O1 C21 1.219(3) . ?
O2 C14 1.214(4) . ?
O3 C34 1.211(4) . ?
O4 C41 1.217(4) . ?
C1 C2 1.524(4) . ?
C1 C22 1.525(4) . ?
C1 C50 1.546(5) . ?
C1 C42 1.568(4) . ?
C2 C3 1.382(4) . ?
C2 C7 1.403(4) . ?
C3 C4 1.405(4) . ?
C4 C5 1.403(4) . ?
C4 C8 1.465(4) . ?
C5 C6 1.380(4) . ?
C6 C7 1.393(4) . ?
C7 C27 1.464(4) . ?
C8 C9 1.382(4) . ?
C9 C10 1.399(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.428(4) . ?
C12 C13 1.358(4) . ?
C13 C21 1.467(4) . ?
C13 C14 1.488(4) . ?
C14 C15 1.482(5) . ?
C15 C20 1.389(5) . ?
C15 C16 1.390(4) . ?
C16 C17 1.377(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.385(5) . ?
C19 C20 1.383(5) . ?
C20 C21 1.490(4) . ?
C22 C23 1.377(4) . ?
C22 C27 1.395(4) . ?
C23 C24 1.407(4) . ?
C24 C25 1.401(5) . ?
C24 C28 1.457(4) . ?
C25 C26 1.382(4) . ?
C26 C27 1.386(4) . ?
C28 C29 1.371(5) . ?
C29 C30 1.379(5) . ?
C30 C31 1.368(5) . ?
C31 C32 1.428(4) . ?
C32 C33 1.364(4) . ?
C33 C34 1.473(4) . ?
C33 C41 1.482(5) . ?
C34 C35 1.483(4) . ?
C35 C40 1.392(5) . ?
C35 C36 1.397(4) . ?
C36 C37 1.387(5) . ?
C37 C38 1.376(6) . ?
C38 C39 1.372(5) . ?
C39 C40 1.373(5) . ?
C40 C41 1.491(4) . ?
C42 C43 1.542(5) . ?
C43 C44 1.518(5) . ?
C43 C48 1.519(5) . ?
C44 C45 1.491(5) . ?
C45 C46 1.495(5) . ?
C46 C47 1.488(6) . ?
C48 C49 1.519(7) . ?
C50 C51 1.535(5) . ?
C51 C52 1.525(5) . ?
C51 C56 1.577(6) . ?
C52 C53 1.536(5) . ?
C53 C54 1.501(5) . ?
C54 C55 1.507(6) . ?
C56 C57 1.497(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
C8 S1 C11 91.67(14) . . ?
C28 S2 C31 92.96(15) . . ?
C2 C1 C22 99.8(2) . . ?
C2 C1 C50 113.7(2) . . ?
C22 C1 C50 112.9(2) . . ?
C2 C1 C42 110.5(2) . . ?
C22 C1 C42 110.1(2) . . ?
C50 C1 C42 109.4(3) . . ?
C3 C2 C7 120.8(3) . . ?
C3 C2 C1 127.5(3) . . ?
C7 C2 C1 111.6(2) . . ?
C2 C3 C4 118.8(3) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 C8 121.3(3) . . ?
C3 C4 C8 119.0(3) . . ?
C6 C5 C4 121.5(3) . . ?
C5 C6 C7 118.5(3) . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 C27 131.2(3) . . ?
C2 C7 C27 108.2(3) . . ?
C9 C8 C4 126.9(3) . . ?
C9 C8 S1 111.7(2) . . ?
C4 C8 S1 121.4(2) . . ?
C8 C9 C10 112.4(3) . . ?
C11 C10 C9 113.5(3) . . ?
C10 C11 C12 122.2(3) . . ?
C10 C11 S1 110.7(2) . . ?
C12 C11 S1 127.1(2) . . ?
C13 C12 C11 133.3(3) . . ?
C12 C13 C21 132.1(3) . . ?
C12 C13 C14 120.4(3) . . ?
C21 C13 C14 107.5(3) . . ?
O2 C14 C15 126.5(3) . . ?
O2 C14 C13 127.0(3) . . ?
C15 C14 C13 106.4(3) . . ?
C20 C15 C16 121.0(3) . . ?
C20 C15 C14 109.8(3) . . ?
C16 C15 C14 129.2(3) . . ?
C17 C16 C15 117.8(3) . . ?
C16 C17 C18 121.2(3) . . ?
C17 C18 C19 121.2(3) . . ?
C20 C19 C18 117.8(3) . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 C21 129.7(3) . . ?
C15 C20 C21 109.3(3) . . ?
O1 C21 C13 127.7(3) . . ?
O1 C21 C20 125.4(3) . . ?
C13 C21 C20 106.9(2) . . ?
C23 C22 C27 120.5(3) . . ?
C23 C22 C1 127.4(3) . . ?
C27 C22 C1 112.1(2) . . ?
C22 C23 C24 119.5(3) . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 C28 122.2(3) . . ?
C23 C24 C28 118.7(3) . . ?
C26 C25 C24 121.2(3) . . ?
C25 C26 C27 118.9(3) . . ?
C26 C27 C22 120.8(3) . . ?
C26 C27 C7 131.2(3) . . ?
C22 C27 C7 108.0(2) . . ?
C29 C28 C24 128.5(3) . . ?
C29 C28 S2 108.9(2) . . ?
C24 C28 S2 122.6(3) . . ?
C28 C29 C30 115.5(3) . . ?
C31 C30 C29 112.6(3) . . ?
C30 C31 C32 131.8(3) . . ?
C30 C31 S2 109.9(2) . . ?
C32 C31 S2 118.3(3) . . ?
C33 C32 C31 131.5(3) . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 C41 131.8(3) . . ?
C34 C33 C41 108.2(3) . . ?
O3 C34 C33 127.3(3) . . ?
O3 C34 C35 126.6(3) . . ?
C33 C34 C35 106.2(3) . . ?
C40 C35 C36 120.0(3) . . ?
C40 C35 C34 110.3(3) . . ?
C36 C35 C34 129.8(3) . . ?
C37 C36 C35 117.0(3) . . ?
C38 C37 C36 122.1(3) . . ?
C39 C38 C37 121.0(3) . . ?
C38 C39 C40 117.8(4) . . ?
C39 C40 C35 122.1(3) . . ?
C39 C40 C41 128.7(3) . . ?
C35 C40 C41 109.2(3) . . ?
O4 C41 C33 129.6(3) . . ?
O4 C41 C40 124.2(3) . . ?
C33 C41 C40 106.2(3) . . ?
C43 C42 C1 117.2(3) . . ?
C44 C43 C48 113.2(3) . . ?
C44 C43 C42 113.3(3) . . ?
C48 C43 C42 113.0(3) . . ?
C45 C44 C43 117.3(3) . . ?
C44 C45 C46 118.3(4) . . ?
C47 C46 C45 114.9(4) . . ?
C43 C48 C49 116.3(4) . . ?
C51 C50 C1 117.0(3) . . ?
C52 C51 C50 112.5(3) . . ?
C52 C51 C56 109.4(3) . . ?
C50 C51 C56 111.8(3) . . ?
C51 C52 C53 114.9(3) . . ?
C54 C53 C52 112.4(3) . . ?
C53 C54 C55 113.2(3) . . ?
C57 C56 C51 116.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        66.80
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 931066'
#######################################################################
#
#                 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_mx16_12
#TrackingRef 'MX16_12.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H54 O4 S2'
_chemical_formula_sum            'C57 H54 O4 S2'
_chemical_formula_weight         867.12

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0144(9)
_cell_length_b                   12.2700(8)
_cell_length_c                   16.4130(14)
_cell_angle_alpha                85.003(6)
_cell_angle_beta                 75.213(7)
_cell_angle_gamma                74.553(6)
_cell_volume                     2254.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4238
_cell_measurement_theta_min      1.9488
_cell_measurement_theta_max      30.5854

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_min  0.84240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21518
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10332
_reflns_number_gt                6820
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.3900P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10332
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.08622(6) 0.30424(5) 0.09707(3) 0.02638(16) Uani 1 1 d . . .
S2 S 0.19794(6) 0.08063(5) 0.80183(3) 0.02517(15) Uani 1 1 d . . .
O1 O 0.14340(16) 0.49489(15) -0.23439(10) 0.0370(4) Uani 1 1 d . . .
O2 O -0.03487(18) 0.26521(15) -0.02137(10) 0.0396(5) Uani 1 1 d . . .
O3 O 0.34702(18) 0.15865(15) 0.88182(10) 0.0385(5) Uani 1 1 d . . .
O4 O 0.24823(19) -0.04376(18) 1.13776(11) 0.0489(5) Uani 1 1 d . . .
C1 C 0.2552(2) 0.18382(19) 0.45431(13) 0.0216(5) Uani 1 1 d . . .
C2 C 0.1797(2) 0.21287(18) 0.38876(13) 0.0209(5) Uani 1 1 d . . .
C3 C 0.2097(2) 0.25615(18) 0.30795(13) 0.0224(5) Uani 1 1 d . . .
H3 H 0.2854 0.2714 0.2865 0.027 Uiso 1 1 calc R . .
C4 C 0.1268(2) 0.27749(18) 0.25761(13) 0.0217(5) Uani 1 1 d . . .
C5 C 0.0160(2) 0.25439(19) 0.29077(13) 0.0236(5) Uani 1 1 d . . .
H5 H -0.0405 0.2699 0.2572 0.028 Uiso 1 1 calc R . .
C6 C -0.0134(2) 0.20943(19) 0.37137(13) 0.0237(5) Uani 1 1 d . . .
H6 H -0.0886 0.1929 0.3927 0.028 Uiso 1 1 calc R . .
C7 C 0.0689(2) 0.18879(18) 0.42070(13) 0.0213(5) Uani 1 1 d . . .
C8 C 0.1561(2) 0.32523(19) 0.17180(13) 0.0229(5) Uani 1 1 d . . .
C9 C 0.2368(2) 0.39162(19) 0.14018(13) 0.0252(5) Uani 1 1 d . . .
H9 H 0.2850 0.4115 0.1713 0.030 Uiso 1 1 calc R . .
C10 C 0.2368(2) 0.4248(2) 0.05596(14) 0.0279(5) Uani 1 1 d . . .
H10 H 0.2856 0.4709 0.0245 0.033 Uiso 1 1 calc R . .
C11 C 0.1613(2) 0.3859(2) 0.02244(13) 0.0266(5) Uani 1 1 d . . .
C12 C 0.1471(2) 0.4137(2) -0.06190(14) 0.0289(5) Uani 1 1 d . . .
H12 H 0.1955 0.4612 -0.0917 0.035 Uiso 1 1 calc R . .
C13 C 0.0802(2) 0.3870(2) -0.10782(14) 0.0274(5) Uani 1 1 d . . .
C14 C 0.0817(2) 0.4338(2) -0.19484(14) 0.0296(6) Uani 1 1 d . . .
C15 C -0.0073(2) 0.3929(2) -0.22372(14) 0.0287(5) Uani 1 1 d . . .
C16 C -0.0430(2) 0.4164(2) -0.29911(14) 0.0332(6) Uani 1 1 d . . .
H16 H -0.0092 0.4643 -0.3413 0.040 Uiso 1 1 calc R . .
C17 C -0.1294(3) 0.3678(2) -0.31048(16) 0.0386(7) Uani 1 1 d . . .
H17 H -0.1550 0.3820 -0.3615 0.046 Uiso 1 1 calc R . .
C18 C -0.1794(3) 0.2983(2) -0.24819(16) 0.0400(7) Uani 1 1 d . . .
H18 H -0.2379 0.2652 -0.2577 0.048 Uiso 1 1 calc R . .
C19 C -0.1452(3) 0.2763(2) -0.17217(15) 0.0355(6) Uani 1 1 d . . .
H19 H -0.1804 0.2298 -0.1294 0.043 Uiso 1 1 calc R . .
C20 C -0.0587(2) 0.3243(2) -0.16113(14) 0.0293(6) Uani 1 1 d . . .
C21 C -0.0072(2) 0.3177(2) -0.08680(14) 0.0307(6) Uani 1 1 d . . .
C22 C 0.1685(2) 0.14302(19) 0.52856(13) 0.0229(5) Uani 1 1 d . . .
C23 C 0.1842(2) 0.10857(19) 0.60856(12) 0.0225(5) Uani 1 1 d . . .
H23 H 0.2562 0.1083 0.6228 0.027 Uiso 1 1 calc R . .
C24 C 0.0926(2) 0.07406(19) 0.66847(13) 0.0234(5) Uani 1 1 d . . .
C25 C -0.0122(2) 0.07401(19) 0.64551(13) 0.0248(5) Uani 1 1 d . . .
H25 H -0.0734 0.0493 0.6855 0.030 Uiso 1 1 calc R . .
C26 C -0.0283(2) 0.10928(19) 0.56571(13) 0.0245(5) Uani 1 1 d . . .
H26 H -0.0999 0.1094 0.5511 0.029 Uiso 1 1 calc R . .
C27 C 0.0625(2) 0.14445(18) 0.50747(13) 0.0212(5) Uani 1 1 d . . .
C28 C 0.1049(2) 0.03645(19) 0.75443(13) 0.0254(5) Uani 1 1 d . . .
C29 C 0.0456(2) -0.0346(2) 0.80742(14) 0.0295(6) Uani 1 1 d . . .
H29 H -0.0107 -0.0662 0.7929 0.035 Uiso 1 1 calc R . .
C30 C 0.0771(2) -0.0549(2) 0.88445(14) 0.0308(6) Uani 1 1 d . . .
H30 H 0.0454 -0.1035 0.9271 0.037 Uiso 1 1 calc R . .
C31 C 0.1580(2) 0.0015(2) 0.89316(13) 0.0281(5) Uani 1 1 d . . .
C32 C 0.1956(2) -0.0056(2) 0.97008(14) 0.0301(6) Uani 1 1 d . . .
H32 H 0.1618 -0.0549 1.0110 0.036 Uiso 1 1 calc R . .
C33 C 0.2680(2) 0.0420(2) 0.99728(14) 0.0301(6) Uani 1 1 d . . .
C34 C 0.3400(2) 0.1197(2) 0.95318(14) 0.0318(6) Uani 1 1 d . . .
C35 C 0.4066(2) 0.1415(2) 1.01374(15) 0.0321(6) Uani 1 1 d . . .
C36 C 0.4887(3) 0.2050(2) 1.00245(17) 0.0404(7) Uani 1 1 d . . .
H36 H 0.5099 0.2446 0.9508 0.048 Uiso 1 1 calc R . .
C37 C 0.5394(3) 0.2093(2) 1.06933(18) 0.0468(8) Uani 1 1 d . . .
H37 H 0.5953 0.2532 1.0638 0.056 Uiso 1 1 calc R . .
C38 C 0.5085(3) 0.1491(3) 1.14471(17) 0.0468(8) Uani 1 1 d . . .
H38 H 0.5441 0.1529 1.1895 0.056 Uiso 1 1 calc R . .
C39 C 0.4290(3) 0.0856(2) 1.15525(16) 0.0417(7) Uani 1 1 d . . .
H39 H 0.4094 0.0446 1.2064 0.050 Uiso 1 1 calc R . .
C40 C 0.3769(2) 0.0821(2) 1.08943(15) 0.0343(6) Uani 1 1 d . . .
C41 C 0.2908(3) 0.0181(2) 1.08290(15) 0.0350(6) Uani 1 1 d . . .
C42 C 0.2867(2) 0.28927(19) 0.47703(13) 0.0235(5) Uani 1 1 d . . .
H42A H 0.3195 0.2710 0.5276 0.028 Uiso 1 1 calc R . .
H42B H 0.3501 0.3070 0.4301 0.028 Uiso 1 1 calc R . .
C43 C 0.1829(2) 0.3942(2) 0.49443(14) 0.0270(5) Uani 1 1 d . . .
H43A H 0.1138 0.3728 0.5331 0.032 Uiso 1 1 calc R . .
H43B H 0.1604 0.4216 0.4409 0.032 Uiso 1 1 calc R . .
C44 C 0.2089(2) 0.4910(2) 0.53298(14) 0.0268(5) Uani 1 1 d . . .
H44A H 0.1402 0.5580 0.5370 0.032 Uiso 1 1 calc R . .
H44B H 0.2176 0.4686 0.5909 0.032 Uiso 1 1 calc R . .
C45 C 0.3213(2) 0.5235(2) 0.48204(14) 0.0294(6) Uani 1 1 d . . .
H45A H 0.3916 0.4661 0.4930 0.035 Uiso 1 1 calc R . .
H45B H 0.3244 0.5216 0.4213 0.035 Uiso 1 1 calc R . .
C46 C 0.3296(2) 0.6396(2) 0.50161(15) 0.0323(6) Uani 1 1 d . . .
H46A H 0.4022 0.6553 0.4635 0.039 Uiso 1 1 calc R . .
H46B H 0.2603 0.6970 0.4892 0.039 Uiso 1 1 calc R . .
C47 C 0.3332(2) 0.6527(2) 0.59176(15) 0.0324(6) Uani 1 1 d . . .
H47A H 0.4006 0.5939 0.6053 0.039 Uiso 1 1 calc R . .
H47B H 0.2589 0.6410 0.6302 0.039 Uiso 1 1 calc R . .
C48 C 0.3467(3) 0.7694(2) 0.60664(18) 0.0444(7) Uani 1 1 d . . .
H48A H 0.4200 0.7817 0.5672 0.053 Uiso 1 1 calc R . .
H48B H 0.2784 0.8281 0.5941 0.053 Uiso 1 1 calc R . .
C49 C 0.3529(3) 0.7827(3) 0.6955(2) 0.0591(9) Uani 1 1 d . . .
H49A H 0.3614 0.8586 0.7017 0.089 Uiso 1 1 calc R . .
H49B H 0.4216 0.7261 0.7079 0.089 Uiso 1 1 calc R . .
H49C H 0.2799 0.7721 0.7348 0.089 Uiso 1 1 calc R . .
C50 C 0.3689(2) 0.09027(19) 0.42305(13) 0.0236(5) Uani 1 1 d . . .
H50A H 0.4223 0.1222 0.3766 0.028 Uiso 1 1 calc R . .
H50B H 0.4097 0.0687 0.4695 0.028 Uiso 1 1 calc R . .
C51 C 0.3529(2) -0.01684(19) 0.39199(13) 0.0245(5) Uani 1 1 d . . .
H51A H 0.3021 -0.0512 0.4387 0.029 Uiso 1 1 calc R . .
H51B H 0.3109 0.0038 0.3461 0.029 Uiso 1 1 calc R . .
C52 C 0.4696(2) -0.1039(2) 0.35995(14) 0.0278(5) Uani 1 1 d . . .
H52A H 0.5042 -0.1347 0.4084 0.033 Uiso 1 1 calc R . .
H52B H 0.5257 -0.0656 0.3211 0.033 Uiso 1 1 calc R . .
C53 C 0.4584(2) -0.2025(2) 0.31409(14) 0.0277(5) Uani 1 1 d . . .
H53A H 0.3893 -0.2296 0.3472 0.033 Uiso 1 1 calc R . .
H53B H 0.4424 -0.1747 0.2587 0.033 Uiso 1 1 calc R . .
C54 C 0.5684(2) -0.3013(2) 0.30030(15) 0.0304(6) Uani 1 1 d . . .
H54A H 0.5912 -0.3213 0.3546 0.036 Uiso 1 1 calc R . .
H54B H 0.6346 -0.2766 0.2605 0.036 Uiso 1 1 calc R . .
C55 C 0.5540(3) -0.4075(2) 0.26595(16) 0.0389(6) Uani 1 1 d . . .
H55A H 0.6279 -0.4682 0.2635 0.047 Uiso 1 1 calc R . .
H55B H 0.4885 -0.4328 0.3061 0.047 Uiso 1 1 calc R . .
C56 C 0.5283(3) -0.3930(2) 0.18032(16) 0.0423(7) Uani 1 1 d . . .
H56A H 0.5902 -0.3621 0.1406 0.051 Uiso 1 1 calc R . .
H56B H 0.4507 -0.3374 0.1834 0.051 Uiso 1 1 calc R . .
C57 C 0.5250(4) -0.5045(3) 0.1461(2) 0.0657(10) Uani 1 1 d . . .
H57A H 0.5075 -0.4905 0.0904 0.099 Uiso 1 1 calc R . .
H57B H 0.4631 -0.5349 0.1846 0.099 Uiso 1 1 calc R . .
H57C H 0.6024 -0.5591 0.1413 0.099 Uiso 1 1 calc R . .

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 0.0321(4) 0.0270(3) 0.0211(3) 0.0026(2) -0.0094(2) -0.0074(3)
S2 0.0326(4) 0.0247(3) 0.0190(3) 0.0023(2) -0.0072(2) -0.0085(3)
O1 0.0364(12) 0.0433(11) 0.0281(9) 0.0082(8) -0.0049(8) -0.0101(9)
O2 0.0532(14) 0.0413(11) 0.0294(9) 0.0111(8) -0.0137(9) -0.0206(10)
O3 0.0542(14) 0.0360(11) 0.0309(9) 0.0067(8) -0.0164(9) -0.0175(10)
O4 0.0558(15) 0.0600(14) 0.0276(10) 0.0120(9) -0.0099(9) -0.0131(11)
C1 0.0217(13) 0.0243(12) 0.0209(11) 0.0007(9) -0.0074(9) -0.0078(10)
C2 0.0222(13) 0.0215(12) 0.0211(11) -0.0034(9) -0.0070(9) -0.0061(10)
C3 0.0253(14) 0.0226(12) 0.0210(11) -0.0014(9) -0.0052(9) -0.0089(10)
C4 0.0260(14) 0.0185(11) 0.0204(11) -0.0029(9) -0.0054(9) -0.0046(10)
C5 0.0253(14) 0.0244(12) 0.0228(11) -0.0020(9) -0.0096(10) -0.0050(11)
C6 0.0233(14) 0.0254(12) 0.0244(11) -0.0019(9) -0.0068(9) -0.0080(10)
C7 0.0239(13) 0.0201(12) 0.0209(11) -0.0011(9) -0.0057(9) -0.0067(10)
C8 0.0272(14) 0.0195(12) 0.0198(11) -0.0037(9) -0.0062(9) -0.0008(10)
C9 0.0297(15) 0.0216(12) 0.0215(11) -0.0008(9) -0.0047(10) -0.0031(11)
C10 0.0263(14) 0.0270(13) 0.0273(12) 0.0007(10) -0.0016(10) -0.0069(11)
C11 0.0295(15) 0.0253(13) 0.0212(11) 0.0020(9) -0.0037(10) -0.0038(11)
C12 0.0303(15) 0.0262(13) 0.0244(12) 0.0021(10) -0.0020(10) -0.0027(11)
C13 0.0304(15) 0.0266(13) 0.0216(11) 0.0018(10) -0.0053(10) -0.0027(11)
C14 0.0295(15) 0.0290(14) 0.0237(12) 0.0035(10) -0.0030(10) -0.0005(12)
C15 0.0291(15) 0.0248(13) 0.0255(12) -0.0025(10) -0.0038(10) 0.0025(11)
C16 0.0362(16) 0.0339(15) 0.0228(12) 0.0010(10) -0.0052(11) 0.0001(12)
C17 0.0407(18) 0.0427(16) 0.0294(13) -0.0018(12) -0.0129(12) -0.0010(14)
C18 0.0386(18) 0.0455(17) 0.0378(15) -0.0061(12) -0.0137(13) -0.0078(14)
C19 0.0391(17) 0.0349(15) 0.0322(13) 0.0002(11) -0.0079(12) -0.0098(13)
C20 0.0330(16) 0.0278(13) 0.0231(12) -0.0015(10) -0.0058(10) -0.0017(12)
C21 0.0370(16) 0.0261(13) 0.0252(12) 0.0020(10) -0.0068(11) -0.0029(12)
C22 0.0269(14) 0.0204(12) 0.0233(11) -0.0020(9) -0.0072(10) -0.0077(10)
C23 0.0252(14) 0.0236(12) 0.0198(11) -0.0012(9) -0.0066(9) -0.0068(10)
C24 0.0288(14) 0.0208(12) 0.0197(11) -0.0006(9) -0.0044(9) -0.0061(11)
C25 0.0264(14) 0.0231(12) 0.0242(11) 0.0005(9) -0.0020(10) -0.0095(11)
C26 0.0249(14) 0.0244(12) 0.0268(12) -0.0003(9) -0.0084(10) -0.0090(11)
C27 0.0254(14) 0.0200(12) 0.0193(11) -0.0012(9) -0.0063(9) -0.0065(10)
C28 0.0299(15) 0.0217(12) 0.0231(11) -0.0023(9) -0.0048(10) -0.0053(11)
C29 0.0349(16) 0.0284(13) 0.0267(12) -0.0005(10) -0.0058(10) -0.0125(12)
C30 0.0395(17) 0.0287(13) 0.0225(12) 0.0042(10) -0.0026(10) -0.0118(12)
C31 0.0355(16) 0.0257(13) 0.0196(11) 0.0021(9) -0.0039(10) -0.0053(11)
C32 0.0368(16) 0.0271(13) 0.0225(12) 0.0012(10) -0.0047(10) -0.0044(12)
C33 0.0382(16) 0.0273(13) 0.0197(11) -0.0003(10) -0.0043(10) -0.0022(12)
C34 0.0411(17) 0.0254(13) 0.0243(12) -0.0018(10) -0.0092(11) 0.0012(12)
C35 0.0374(17) 0.0252(13) 0.0311(13) -0.0058(10) -0.0115(11) 0.0011(12)
C36 0.0439(19) 0.0319(15) 0.0461(16) -0.0058(12) -0.0182(13) -0.0023(14)
C37 0.046(2) 0.0391(17) 0.0577(19) -0.0145(14) -0.0233(15) -0.0009(15)
C38 0.049(2) 0.0494(18) 0.0398(16) -0.0177(13) -0.0238(14) 0.0087(16)
C39 0.0445(19) 0.0449(17) 0.0294(14) -0.0104(12) -0.0124(12) 0.0060(15)
C40 0.0353(17) 0.0339(14) 0.0258(13) -0.0066(11) -0.0084(11) 0.0073(12)
C41 0.0400(17) 0.0355(15) 0.0250(13) -0.0002(11) -0.0075(11) -0.0022(13)
C42 0.0261(14) 0.0253(12) 0.0211(11) 0.0009(9) -0.0082(9) -0.0082(11)
C43 0.0259(14) 0.0289(13) 0.0273(12) -0.0041(10) -0.0048(10) -0.0091(11)
C44 0.0277(14) 0.0282(13) 0.0257(12) -0.0014(10) -0.0055(10) -0.0098(11)
C45 0.0316(16) 0.0315(14) 0.0252(12) 0.0017(10) -0.0043(10) -0.0116(12)
C46 0.0297(15) 0.0293(14) 0.0380(14) 0.0073(11) -0.0050(11) -0.0130(12)
C47 0.0278(15) 0.0314(14) 0.0409(14) -0.0018(11) -0.0091(11) -0.0114(12)
C48 0.0339(18) 0.0399(17) 0.0660(19) -0.0083(14) -0.0167(14) -0.0136(14)
C49 0.054(2) 0.058(2) 0.072(2) -0.0235(17) -0.0246(18) -0.0094(18)
C50 0.0245(14) 0.0280(13) 0.0199(11) 0.0012(9) -0.0069(9) -0.0088(11)
C51 0.0250(14) 0.0277(13) 0.0227(11) 0.0011(9) -0.0058(9) -0.0104(11)
C52 0.0273(15) 0.0296(13) 0.0266(12) -0.0001(10) -0.0082(10) -0.0058(11)
C53 0.0304(15) 0.0268(13) 0.0254(12) 0.0027(10) -0.0075(10) -0.0065(11)
C54 0.0317(16) 0.0277(13) 0.0303(13) -0.0001(10) -0.0057(11) -0.0069(12)
C55 0.0393(18) 0.0317(15) 0.0414(15) -0.0012(12) -0.0032(12) -0.0078(13)
C56 0.0384(18) 0.0426(17) 0.0456(16) -0.0076(13) -0.0025(13) -0.0151(14)
C57 0.080(3) 0.057(2) 0.070(2) -0.0170(17) -0.0115(19) -0.035(2)

_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 C8 1.724(2) . ?
S1 C11 1.738(2) . ?
S2 C28 1.729(2) . ?
S2 C31 1.746(2) . ?
O1 C14 1.224(3) . ?
O2 C21 1.221(3) . ?
O3 C34 1.217(3) . ?
O4 C41 1.225(3) . ?
C1 C22 1.531(3) . ?
C1 C50 1.535(3) . ?
C1 C2 1.538(3) . ?
C1 C42 1.541(3) . ?
C2 C3 1.380(3) . ?
C2 C7 1.400(3) . ?
C3 C4 1.409(3) . ?
C4 C5 1.398(3) . ?
C4 C8 1.471(3) . ?
C5 C6 1.385(3) . ?
C6 C7 1.392(3) . ?
C7 C27 1.470(3) . ?
C8 C9 1.401(3) . ?
C9 C10 1.407(3) . ?
C10 C11 1.373(3) . ?
C11 C12 1.438(3) . ?
C12 C13 1.346(3) . ?
C13 C21 1.478(3) . ?
C13 C14 1.490(3) . ?
C14 C15 1.484(3) . ?
C15 C16 1.393(3) . ?
C15 C20 1.396(3) . ?
C16 C17 1.385(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.393(3) . ?
C19 C20 1.379(3) . ?
C20 C21 1.490(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.398(3) . ?
C23 C24 1.408(3) . ?
C24 C25 1.403(3) . ?
C24 C28 1.477(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.392(3) . ?
C28 C29 1.380(3) . ?
C29 C30 1.394(3) . ?
C30 C31 1.375(3) . ?
C31 C32 1.434(3) . ?
C32 C33 1.345(3) . ?
C33 C34 1.476(3) . ?
C33 C41 1.489(3) . ?
C34 C35 1.505(3) . ?
C35 C36 1.381(4) . ?
C35 C40 1.399(3) . ?
C36 C37 1.396(4) . ?
C37 C38 1.402(4) . ?
C38 C39 1.355(4) . ?
C39 C40 1.389(3) . ?
C40 C41 1.484(4) . ?
C42 C43 1.524(3) . ?
C43 C44 1.529(3) . ?
C44 C45 1.528(3) . ?
C45 C46 1.521(3) . ?
C46 C47 1.515(3) . ?
C47 C48 1.530(3) . ?
C48 C49 1.504(4) . ?
C50 C51 1.525(3) . ?
C51 C52 1.519(3) . ?
C52 C53 1.531(3) . ?
C53 C54 1.520(3) . ?
C54 C55 1.531(3) . ?
C55 C56 1.501(4) . ?
C56 C57 1.537(4) . ?

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
C8 S1 C11 91.96(11) . . ?
C28 S2 C31 91.55(11) . . ?
C22 C1 C50 111.85(17) . . ?
C22 C1 C2 100.66(17) . . ?
C50 C1 C2 111.19(18) . . ?
C22 C1 C42 111.30(18) . . ?
C50 C1 C42 110.26(18) . . ?
C2 C1 C42 111.27(17) . . ?
C3 C2 C7 120.82(19) . . ?
C3 C2 C1 128.2(2) . . ?
C7 C2 C1 110.96(18) . . ?
C2 C3 C4 119.4(2) . . ?
C5 C4 C3 119.15(19) . . ?
C5 C4 C8 120.57(19) . . ?
C3 C4 C8 120.3(2) . . ?
C6 C5 C4 121.5(2) . . ?
C5 C6 C7 118.9(2) . . ?
C6 C7 C2 120.22(19) . . ?
C6 C7 C27 131.3(2) . . ?
C2 C7 C27 108.49(18) . . ?
C9 C8 C4 127.52(19) . . ?
C9 C8 S1 111.98(16) . . ?
C4 C8 S1 120.49(16) . . ?
C8 C9 C10 110.6(2) . . ?
C11 C10 C9 115.4(2) . . ?
C10 C11 C12 123.1(2) . . ?
C10 C11 S1 110.06(16) . . ?
C12 C11 S1 126.82(19) . . ?
C13 C12 C11 133.9(2) . . ?
C12 C13 C21 131.3(2) . . ?
C12 C13 C14 121.3(2) . . ?
C21 C13 C14 107.3(2) . . ?
O1 C14 C15 126.8(2) . . ?
O1 C14 C13 126.6(2) . . ?
C15 C14 C13 106.59(19) . . ?
C16 C15 C20 121.0(2) . . ?
C16 C15 C14 129.2(2) . . ?
C20 C15 C14 109.81(19) . . ?
C17 C16 C15 117.8(2) . . ?
C16 C17 C18 120.9(2) . . ?
C17 C18 C19 121.3(3) . . ?
C20 C19 C18 117.7(2) . . ?
C19 C20 C15 121.3(2) . . ?
C19 C20 C21 129.4(2) . . ?
C15 C20 C21 109.3(2) . . ?
O2 C21 C13 127.8(2) . . ?
O2 C21 C20 125.2(2) . . ?
C13 C21 C20 106.98(19) . . ?
C23 C22 C27 120.6(2) . . ?
C23 C22 C1 128.3(2) . . ?
C27 C22 C1 111.17(17) . . ?
C22 C23 C24 119.4(2) . . ?
C25 C24 C23 119.14(19) . . ?
C25 C24 C28 119.3(2) . . ?
C23 C24 C28 121.5(2) . . ?
C26 C25 C24 121.5(2) . . ?
C25 C26 C27 118.7(2) . . ?
C26 C27 C22 120.69(19) . . ?
C26 C27 C7 130.6(2) . . ?
C22 C27 C7 108.67(19) . . ?
C29 C28 C24 126.4(2) . . ?
C29 C28 S2 111.27(16) . . ?
C24 C28 S2 122.28(17) . . ?
C28 C29 C30 112.8(2) . . ?
C31 C30 C29 114.1(2) . . ?
C30 C31 C32 121.4(2) . . ?
C30 C31 S2 110.27(16) . . ?
C32 C31 S2 128.34(19) . . ?
C33 C32 C31 134.4(2) . . ?
C32 C33 C34 130.1(2) . . ?
C32 C33 C41 122.3(2) . . ?
C34 C33 C41 107.6(2) . . ?
O3 C34 C33 128.0(2) . . ?
O3 C34 C35 125.5(2) . . ?
C33 C34 C35 106.44(19) . . ?
C36 C35 C40 120.8(2) . . ?
C36 C35 C34 129.6(2) . . ?
C40 C35 C34 109.5(2) . . ?
C35 C36 C37 117.8(3) . . ?
C36 C37 C38 120.4(3) . . ?
C39 C38 C37 121.6(2) . . ?
C38 C39 C40 118.3(3) . . ?
C39 C40 C35 120.9(3) . . ?
C39 C40 C41 129.7(2) . . ?
C35 C40 C41 109.3(2) . . ?
O4 C41 C40 125.9(2) . . ?
O4 C41 C33 127.0(2) . . ?
C40 C41 C33 107.1(2) . . ?
C43 C42 C1 114.76(19) . . ?
C42 C43 C44 114.2(2) . . ?
C45 C44 C43 113.0(2) . . ?
C46 C45 C44 114.2(2) . . ?
C47 C46 C45 114.60(18) . . ?
C46 C47 C48 112.2(2) . . ?
C49 C48 C47 112.7(2) . . ?
C51 C50 C1 116.55(19) . . ?
C52 C51 C50 113.37(19) . . ?
C51 C52 C53 114.4(2) . . ?
C54 C53 C52 113.7(2) . . ?
C53 C54 C55 114.9(2) . . ?
C56 C55 C54 115.0(2) . . ?
C55 C56 C57 112.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.065


_database_code_depnum_ccdc_archive 'CCDC 931067'