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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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data_mx2102

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71.50 H8 S5'
_chemical_formula_weight         1027.08

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'
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

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

_cell_length_a                   9.875(2)
_cell_length_b                   14.021(3)
_cell_length_c                   14.292(3)
_cell_angle_alpha                89.90(3)
_cell_angle_beta                 87.03(3)
_cell_angle_gamma                84.22(3)
_cell_volume                     1966.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1034
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8682
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22809
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7661
_reflns_number_gt                7170
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1128P)^2^+1.5822P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7661
_refine_ls_number_parameters     691
_refine_ls_number_restraints     775
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.872
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.4230(2) 0.65476(15) 0.04423(14) 0.0214(4) Uani 1 1 d U . .
C6 C 0.4293(2) 0.53333(14) 0.16923(15) 0.0214(4) Uani 1 1 d U . .
C7 C 0.2923(2) 0.89754(15) 0.12704(15) 0.0237(4) Uani 1 1 d U . .
C8 C 0.4103(2) 0.94107(15) 0.10722(15) 0.0237(4) Uani 1 1 d U . .
C9 C 0.85989(18) 0.75185(14) 0.34776(14) 0.0179(4) Uani 1 1 d U . .
C10 C 0.82111(19) 0.84806(14) 0.33690(14) 0.0176(4) Uani 1 1 d U . .
C11 C 0.6971(2) 0.96172(14) 0.24474(15) 0.0211(4) Uani 1 1 d U . .
C12 C 0.6177(2) 0.97427(14) 0.16731(15) 0.0234(4) Uani 1 1 d U . .
C13 C 0.5700(2) 0.63748(15) 0.03048(13) 0.0219(4) Uani 1 1 d U . .
C14 C 0.5949(2) 0.51109(13) 0.32686(15) 0.0204(4) Uani 1 1 d U . .
C15 C 0.7088(2) 0.89705(14) 0.39613(14) 0.0192(4) Uani 1 1 d U . .
C16 C 0.17609(19) 0.81122(15) 0.24101(15) 0.0227(4) Uani 1 1 d U . .
C17 C 0.5207(2) 0.89258(15) 0.04870(14) 0.0230(4) Uani 1 1 d U . .
C18 C 0.9351(2) 0.86292(16) 0.56559(15) 0.0253(4) Uani 1 1 d U . .
H18 H 0.8725 0.9049 0.5329 0.030 Uiso 1 1 calc R . .
C19 C 0.2926(2) 0.91037(15) 0.38447(15) 0.0222(4) Uani 1 1 d U . .
C20 C 0.6421(2) 0.56973(15) 0.08511(14) 0.0223(4) Uani 1 1 d U . .
C21 C 0.2423(2) 0.82284(16) 0.40385(15) 0.0226(4) Uani 1 1 d U . .
C22 C 0.4216(2) 0.93105(14) 0.42063(14) 0.0211(4) Uani 1 1 d U . .
C23 C 0.9239(2) 0.76522(15) 0.56734(14) 0.0211(4) Uani 1 1 d U . .
C24 C 0.6844(2) 0.74705(14) 0.49251(13) 0.0186(4) Uani 1 1 d U . .
C25 C 0.4424(2) 0.77214(15) 0.49485(13) 0.0200(4) Uani 1 1 d U . .
C26 C 0.4927(2) 0.98410(14) 0.35099(15) 0.0212(4) Uani 1 1 d U . .
C27 C 0.3054(2) 0.65889(15) 0.42296(14) 0.0206(4) Uani 1 1 d U . .
C28 C 0.18286(19) 0.77250(16) 0.33065(15) 0.0235(4) Uani 1 1 d U . .
C29 C 0.2793(2) 0.80289(15) 0.08922(14) 0.0221(4) Uani 1 1 d U . .
C30 C 0.9784(2) 0.60193(16) 0.61262(16) 0.0287(5) Uani 1 1 d U . .
H30A H 0.9900 0.5697 0.6738 0.034 Uiso 1 1 calc R . .
H30B H 1.0341 0.5641 0.5635 0.034 Uiso 1 1 calc R . .
C31 C 0.5705(2) 0.51647(14) 0.15605(14) 0.0211(4) Uani 1 1 d U . .
C32 C 0.8425(2) 0.83080(15) 0.16430(14) 0.0213(4) Uani 1 1 d U . .
C33 C 0.6486(2) 0.91340(15) 0.08531(14) 0.0234(4) Uani 1 1 d U . .
C34 C 0.3544(2) 0.60350(15) 0.11261(14) 0.0211(4) Uani 1 1 d U . .
C35 C 0.5079(2) 0.80209(16) 0.01175(14) 0.0233(4) Uani 1 1 d U . .
C36 C 0.4707(2) 0.99154(14) 0.18068(15) 0.0232(4) Uani 1 1 d U . .
C37 C 0.6222(2) 0.72873(16) 0.01083(13) 0.0234(4) Uani 1 1 d U . .
C38 C 0.4480(2) 0.52823(14) 0.34046(14) 0.0208(4) Uani 1 1 d U . .
C39 C 0.7582(2) 0.84335(15) 0.08424(14) 0.0222(4) Uani 1 1 d U . .
C40 C 0.2076(2) 0.74982(16) 0.15947(15) 0.0224(4) Uani 1 1 d U . .
C41 C 0.3182(2) 0.75265(16) 0.46042(14) 0.0218(4) Uani 1 1 d U . .
C42 C 0.4173(2) 0.58925(15) 0.42200(14) 0.0213(4) Uani 1 1 d U . .
C43 C 0.8202(2) 0.67856(16) 0.10291(14) 0.0218(4) Uani 1 1 d U . .
C44 C 0.7451(2) 0.74868(16) 0.04605(14) 0.0222(4) Uani 1 1 d U . .
C45 C 0.2216(2) 0.67039(16) 0.34281(15) 0.0223(4) Uani 1 1 d U . .
C46 C 0.87933(19) 0.72956(15) 0.17608(14) 0.0206(4) Uani 1 1 d U . .
C47 C 0.8182(2) 0.70657(15) 0.52973(14) 0.0200(4) Uani 1 1 d U . .
C48 C 0.5445(2) 0.61028(14) 0.45985(13) 0.0187(4) Uani 1 1 d U . .
C49 C 0.80646(19) 0.69328(14) 0.42499(14) 0.0173(4) Uani 1 1 d U . .
C50 C 0.5560(2) 0.69908(15) 0.49770(13) 0.0190(4) Uani 1 1 d U . .
C51 C 0.8125(2) 0.88869(15) 0.24345(14) 0.0201(4) Uani 1 1 d U . .
C52 C 0.7700(2) 0.59114(15) 0.12163(14) 0.0207(4) Uani 1 1 d U . .
C53 C 0.2520(2) 0.61197(15) 0.26458(15) 0.0222(4) Uani 1 1 d U . .
C54 C 1.0161(2) 0.70346(16) 0.61606(14) 0.0231(4) Uani 1 1 d U . .
C55 C 0.4097(2) 0.99644(14) 0.27074(16) 0.0227(4) Uani 1 1 d U . .
C56 C 0.6546(2) 0.50471(14) 0.23619(14) 0.0200(4) Uani 1 1 d U . .
C57 C 0.2282(2) 0.90257(15) 0.22099(16) 0.0235(4) Uani 1 1 d U . .
C58 C 0.2857(2) 0.95098(15) 0.29116(15) 0.0232(4) Uani 1 1 d U . .
C59 C 0.7766(2) 0.55101(14) 0.21510(14) 0.0204(4) Uani 1 1 d U . .
C60 C 0.88544(19) 0.69129(15) 0.26595(14) 0.0188(4) Uani 1 1 d U . .
C61 C 0.2445(2) 0.65240(15) 0.17119(14) 0.0210(4) Uani 1 1 d U . .
C62 C 0.4944(2) 0.86313(15) 0.47495(14) 0.0203(4) Uani 1 1 d U . .
C63 C 0.3672(2) 0.53905(14) 0.26359(15) 0.0208(4) Uani 1 1 d U . .
C64 C 0.8269(2) 0.61542(15) 0.58898(14) 0.0236(4) Uani 1 1 d U . .
H64A H 0.8020 0.5601 0.5530 0.028 Uiso 1 1 calc R . .
H64B H 0.7667 0.6239 0.6465 0.028 Uiso 1 1 calc R . .
C65 C 0.83240(19) 0.60039(14) 0.28554(14) 0.0188(4) Uani 1 1 d U . .
C66 C 0.6414(2) 0.84794(14) 0.46513(13) 0.0180(4) Uani 1 1 d U . .
C67 C 0.6557(2) 0.56113(14) 0.39996(14) 0.0192(4) Uani 1 1 d U . .
C68 C 1.0397(2) 0.89886(18) 0.61244(16) 0.0299(5) Uani 1 1 d U . .
H68 H 1.0481 0.9658 0.6120 0.036 Uiso 1 1 calc R . .
C200 C 1.1208(2) 0.73891(18) 0.66100(16) 0.0303(5) Uani 1 1 d U . .
H200 H 1.1848 0.6968 0.6924 0.036 Uiso 1 1 calc R . .
C201 C 1.1317(2) 0.83695(19) 0.65983(17) 0.0326(5) Uani 1 1 d U . .
H201 H 1.2026 0.8620 0.6916 0.039 Uiso 1 1 calc R . .
C202 C 0.6339(2) 0.96651(14) 0.33840(15) 0.0209(4) Uani 1 1 d U . .
C203 C 0.3841(2) 0.75640(16) 0.03323(14) 0.0232(4) Uani 1 1 d U . .
C205 C 0.7741(2) 0.60353(14) 0.37966(14) 0.0186(4) Uani 1 1 d U . .
S3 S 1.11124(7) 0.45278(5) 0.12050(5) 0.03858(18) Uani 1 1 d U . .
S4 S 0.88475(7) 0.32653(5) 0.07529(5) 0.04238(19) Uani 1 1 d U . .
S2 S 0.78169(8) 0.79967(6) 0.79551(5) 0.0487(2) Uani 1 1 d U . .
S1 S 0.49785(11) 0.73793(7) 0.75798(7) 0.0641(3) Uani 1 1 d U . .
S5 S 0.96279(10) 0.06595(6) 0.08508(7) 0.0601(2) Uani 1 1 d U . .
C211 C 1.0000 0.0000 0.0000 0.0423(9) Uani 1 2 d SU . .
C212 C 0.9984(2) 0.38941(16) 0.09866(15) 0.0269(5) Uani 1 1 d U . .
C213 C 0.6400(3) 0.76894(18) 0.77716(17) 0.0399(6) Uani 1 1 d U . .

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
C5 0.0234(10) 0.0264(10) 0.0156(9) -0.0060(8) -0.0072(8) -0.0046(8)
C6 0.0261(10) 0.0169(9) 0.0228(10) -0.0052(8) -0.0063(8) -0.0079(8)
C7 0.0219(10) 0.0222(10) 0.0265(11) 0.0029(8) -0.0096(8) 0.0048(8)
C8 0.0290(11) 0.0185(10) 0.0240(10) 0.0078(8) -0.0096(9) -0.0004(8)
C9 0.0111(8) 0.0239(10) 0.0194(10) -0.0013(8) -0.0035(7) -0.0039(7)
C10 0.0146(9) 0.0201(9) 0.0196(9) -0.0004(7) -0.0042(7) -0.0068(7)
C11 0.0229(10) 0.0140(9) 0.0281(11) 0.0029(8) -0.0029(8) -0.0092(8)
C12 0.0303(11) 0.0142(9) 0.0272(11) 0.0086(8) -0.0043(9) -0.0080(8)
C13 0.0265(10) 0.0279(11) 0.0112(9) -0.0057(8) -0.0016(8) -0.0025(8)
C14 0.0269(10) 0.0109(9) 0.0240(10) 0.0026(7) -0.0051(8) -0.0024(7)
C15 0.0206(9) 0.0163(9) 0.0219(10) -0.0046(7) -0.0055(8) -0.0054(7)
C16 0.0107(8) 0.0274(11) 0.0300(11) -0.0043(9) -0.0033(8) 0.0000(8)
C17 0.0258(10) 0.0254(11) 0.0185(10) 0.0111(8) -0.0056(8) -0.0033(8)
C18 0.0275(11) 0.0275(11) 0.0220(10) 0.0006(8) -0.0057(8) -0.0056(9)
C19 0.0181(9) 0.0221(10) 0.0248(10) -0.0073(8) 0.0017(8) 0.0043(8)
C20 0.0260(10) 0.0230(10) 0.0172(10) -0.0094(8) 0.0004(8) 0.0004(8)
C21 0.0141(9) 0.0305(11) 0.0219(10) -0.0044(8) 0.0043(8) 0.0018(8)
C22 0.0221(10) 0.0184(10) 0.0219(10) -0.0087(8) 0.0008(8) 0.0009(8)
C23 0.0216(10) 0.0271(11) 0.0149(9) -0.0022(8) -0.0014(8) -0.0046(8)
C24 0.0221(10) 0.0199(10) 0.0142(9) -0.0011(7) -0.0023(7) -0.0037(8)
C25 0.0230(10) 0.0261(10) 0.0111(9) -0.0030(7) 0.0028(7) -0.0045(8)
C26 0.0253(10) 0.0119(9) 0.0264(10) -0.0054(8) -0.0046(8) 0.0005(8)
C27 0.0180(9) 0.0275(11) 0.0170(9) 0.0015(8) 0.0033(7) -0.0088(8)
C28 0.0116(9) 0.0299(11) 0.0285(11) -0.0048(9) 0.0043(8) -0.0017(8)
C29 0.0189(9) 0.0265(11) 0.0214(10) 0.0024(8) -0.0102(8) -0.0001(8)
C30 0.0327(12) 0.0270(11) 0.0263(11) 0.0035(9) -0.0075(9) 0.0002(9)
C31 0.0279(10) 0.0133(9) 0.0222(10) -0.0063(7) -0.0034(8) -0.0015(8)
C32 0.0161(9) 0.0280(11) 0.0208(10) 0.0037(8) 0.0019(8) -0.0088(8)
C33 0.0302(11) 0.0227(10) 0.0188(10) 0.0092(8) -0.0024(8) -0.0098(9)
C34 0.0212(10) 0.0234(10) 0.0206(10) -0.0052(8) -0.0072(8) -0.0074(8)
C35 0.0262(10) 0.0326(11) 0.0118(9) 0.0056(8) -0.0054(8) -0.0043(9)
C36 0.0281(11) 0.0133(9) 0.0290(11) 0.0073(8) -0.0099(9) -0.0023(8)
C37 0.0278(11) 0.0322(11) 0.0098(9) -0.0002(8) 0.0013(8) -0.0027(9)
C38 0.0271(10) 0.0144(9) 0.0222(10) 0.0052(8) -0.0027(8) -0.0089(8)
C39 0.0225(10) 0.0289(11) 0.0164(9) 0.0054(8) 0.0019(8) -0.0099(8)
C40 0.0143(9) 0.0286(11) 0.0252(10) -0.0005(8) -0.0075(8) -0.0034(8)
C41 0.0182(9) 0.0296(11) 0.0168(9) -0.0026(8) 0.0070(8) -0.0023(8)
C42 0.0256(10) 0.0218(10) 0.0179(9) 0.0060(8) 0.0010(8) -0.0107(8)
C43 0.0153(9) 0.0310(11) 0.0178(10) -0.0031(8) 0.0056(7) 0.0008(8)
C44 0.0220(10) 0.0320(11) 0.0123(9) 0.0010(8) 0.0055(8) -0.0055(8)
C45 0.0150(9) 0.0293(11) 0.0240(10) 0.0007(8) 0.0024(8) -0.0099(8)
C46 0.0127(9) 0.0285(11) 0.0202(10) -0.0005(8) 0.0038(7) -0.0024(8)
C47 0.0211(10) 0.0225(10) 0.0167(9) -0.0010(8) -0.0033(8) -0.0027(8)
C48 0.0226(10) 0.0204(10) 0.0140(9) 0.0065(7) -0.0025(7) -0.0057(8)
C49 0.0169(9) 0.0172(9) 0.0180(9) 0.0027(7) -0.0041(7) -0.0015(7)
C50 0.0207(9) 0.0256(10) 0.0112(9) 0.0023(7) 0.0004(7) -0.0051(8)
C51 0.0174(9) 0.0211(10) 0.0237(10) 0.0036(8) -0.0021(8) -0.0108(8)
C52 0.0197(9) 0.0230(10) 0.0179(10) -0.0079(8) 0.0018(8) 0.0037(8)
C53 0.0178(9) 0.0249(10) 0.0261(11) -0.0001(8) -0.0035(8) -0.0129(8)
C54 0.0226(10) 0.0289(11) 0.0172(9) -0.0017(8) -0.0019(8) 0.0005(8)
C55 0.0245(10) 0.0115(9) 0.0316(11) -0.0003(8) -0.0061(9) 0.0030(8)
C56 0.0244(10) 0.0128(9) 0.0225(10) -0.0028(7) -0.0049(8) 0.0015(7)
C57 0.0152(9) 0.0227(10) 0.0313(11) -0.0003(9) -0.0053(8) 0.0061(8)
C58 0.0195(10) 0.0188(10) 0.0296(11) -0.0033(8) -0.0045(8) 0.0075(8)
C59 0.0199(9) 0.0170(9) 0.0228(10) -0.0056(8) -0.0001(8) 0.0056(7)
C60 0.0107(8) 0.0229(10) 0.0222(10) -0.0021(8) -0.0004(7) 0.0009(7)
C61 0.0161(9) 0.0259(10) 0.0231(10) -0.0023(8) -0.0063(8) -0.0091(8)
C62 0.0219(10) 0.0228(10) 0.0160(9) -0.0083(8) 0.0000(8) -0.0015(8)
C63 0.0227(10) 0.0160(9) 0.0256(10) -0.0005(8) -0.0027(8) -0.0102(8)
C64 0.0294(11) 0.0245(11) 0.0177(10) 0.0032(8) -0.0055(8) -0.0037(8)
C65 0.0144(9) 0.0198(10) 0.0212(10) -0.0014(8) -0.0040(7) 0.0050(7)
C66 0.0200(9) 0.0193(10) 0.0151(9) -0.0059(7) -0.0032(7) -0.0024(7)
C67 0.0234(10) 0.0150(9) 0.0194(10) 0.0052(7) -0.0053(8) -0.0014(7)
C68 0.0322(12) 0.0313(12) 0.0278(12) -0.0052(9) -0.0038(9) -0.0102(9)
C200 0.0246(11) 0.0419(13) 0.0247(11) 0.0004(10) -0.0076(9) -0.0014(10)
C201 0.0256(11) 0.0466(14) 0.0282(12) -0.0062(10) -0.0083(9) -0.0122(10)
C202 0.0250(10) 0.0116(9) 0.0273(11) -0.0023(8) -0.0045(8) -0.0056(7)
C203 0.0271(10) 0.0297(11) 0.0143(9) 0.0012(8) -0.0080(8) -0.0061(9)
C205 0.0211(9) 0.0153(9) 0.0189(9) 0.0021(7) -0.0050(8) 0.0030(7)
S3 0.0336(3) 0.0400(4) 0.0435(4) -0.0144(3) 0.0027(3) -0.0127(3)
S4 0.0398(4) 0.0428(4) 0.0477(4) -0.0072(3) -0.0120(3) -0.0146(3)
S2 0.0516(4) 0.0477(4) 0.0420(4) 0.0101(3) 0.0077(3) 0.0135(3)
S1 0.0819(6) 0.0563(5) 0.0566(5) -0.0101(4) -0.0102(4) -0.0154(4)
S5 0.0636(5) 0.0500(5) 0.0675(6) 0.0021(4) 0.0032(4) -0.0135(4)
C211 0.0305(17) 0.0347(19) 0.063(3) 0.0212(18) -0.0068(17) -0.0108(15)
C212 0.0282(11) 0.0276(11) 0.0237(11) -0.0042(9) -0.0023(9) 0.0033(9)
C213 0.0638(17) 0.0284(12) 0.0235(12) 0.0015(10) 0.0046(11) 0.0111(12)

_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
C5 C34 1.399(3) . ?
C5 C203 1.449(3) . ?
C5 C13 1.450(3) . ?
C6 C31 1.393(3) . ?
C6 C34 1.443(3) . ?
C6 C63 1.451(3) . ?
C7 C8 1.386(3) . ?
C7 C57 1.453(3) . ?
C7 C29 1.454(3) . ?
C8 C36 1.453(3) . ?
C8 C17 1.452(3) . ?
C9 C10 1.375(3) . ?
C9 C60 1.443(3) . ?
C9 C49 1.482(3) . ?
C10 C51 1.454(3) . ?
C10 C15 1.473(3) . ?
C11 C12 1.390(3) . ?
C11 C202 1.446(3) . ?
C11 C51 1.453(3) . ?
C12 C36 1.450(3) . ?
C12 C33 1.452(3) . ?
C13 C20 1.392(3) . ?
C13 C37 1.449(3) . ?
C14 C56 1.395(3) . ?
C14 C38 1.449(3) . ?
C14 C67 1.448(3) . ?
C15 C66 1.383(3) . ?
C15 C202 1.446(3) . ?
C16 C28 1.393(3) . ?
C16 C40 1.452(3) . ?
C16 C57 1.450(3) . ?
C17 C35 1.395(3) . ?
C17 C33 1.448(3) . ?
C18 C23 1.386(3) . ?
C18 C68 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C21 1.392(3) . ?
C19 C58 1.451(3) . ?
C19 C22 1.455(3) . ?
C20 C31 1.455(3) . ?
C20 C52 1.450(3) . ?
C21 C41 1.447(3) . ?
C21 C28 1.445(3) . ?
C22 C62 1.394(3) . ?
C22 C26 1.438(3) . ?
C23 C54 1.403(3) . ?
C23 C47 1.512(3) . ?
C24 C50 1.493(3) . ?
C24 C66 1.493(3) . ?
C24 C47 1.507(3) . ?
C24 C49 1.628(3) . ?
C25 C41 1.397(3) . ?
C25 C50 1.443(3) . ?
C25 C62 1.445(3) . ?
C26 C202 1.394(3) . ?
C26 C55 1.444(3) . ?
C27 C42 1.399(3) . ?
C27 C41 1.440(3) . ?
C27 C45 1.447(3) . ?
C28 C45 1.457(3) . ?
C29 C203 1.384(3) . ?
C29 C40 1.446(3) . ?
C30 C54 1.509(3) . ?
C30 C64 1.543(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C56 1.449(3) . ?
C32 C51 1.395(3) . ?
C32 C46 1.441(3) . ?
C32 C39 1.449(3) . ?
C33 C39 1.386(3) . ?
C34 C61 1.451(3) . ?
C35 C37 1.448(3) . ?
C35 C203 1.455(3) . ?
C36 C55 1.391(3) . ?
C37 C44 1.391(3) . ?
C38 C63 1.390(3) . ?
C38 C42 1.448(3) . ?
C39 C44 1.456(3) . ?
C40 C61 1.390(3) . ?
C42 C48 1.450(3) . ?
C43 C52 1.388(3) . ?
C43 C44 1.446(3) . ?
C43 C46 1.447(3) . ?
C45 C53 1.389(3) . ?
C46 C60 1.393(3) . ?
C47 C49 1.521(3) . ?
C47 C64 1.530(3) . ?
C48 C50 1.376(3) . ?
C48 C67 1.471(3) . ?
C49 C205 1.487(3) . ?
C52 C59 1.451(3) . ?
C53 C63 1.451(3) . ?
C53 C61 1.452(3) . ?
C54 C200 1.379(3) . ?
C55 C58 1.453(3) . ?
C56 C59 1.443(3) . ?
C57 C58 1.388(3) . ?
C59 C65 1.391(3) . ?
C60 C65 1.447(3) . ?
C62 C66 1.445(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C205 1.434(3) . ?
C67 C205 1.382(3) . ?
C68 C201 1.394(4) . ?
C68 H68 0.9500 . ?
C200 C201 1.390(4) . ?
C200 H200 0.9500 . ?
C201 H201 0.9500 . ?
S3 C212 1.537(2) . ?
S4 C212 1.546(2) . ?
S2 C213 1.540(3) . ?
S1 C213 1.548(3) . ?
S5 C211 1.5355(11) . ?
C211 S5 1.5355(11) 2_755 ?

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
C34 C5 C203 119.53(19) . . ?
C34 C5 C13 119.81(19) . . ?
C203 C5 C13 108.37(19) . . ?
C31 C6 C34 120.04(19) . . ?
C31 C6 C63 119.63(19) . . ?
C34 C6 C63 108.05(18) . . ?
C8 C7 C57 120.2(2) . . ?
C8 C7 C29 119.77(19) . . ?
C57 C7 C29 107.90(19) . . ?
C7 C8 C36 119.9(2) . . ?
C7 C8 C17 120.24(19) . . ?
C36 C8 C17 107.69(19) . . ?
C10 C9 C60 119.42(18) . . ?
C10 C9 C49 123.74(18) . . ?
C60 C9 C49 107.87(17) . . ?
C9 C10 C51 119.96(18) . . ?
C9 C10 C15 120.77(18) . . ?
C51 C10 C15 107.45(17) . . ?
C12 C11 C202 120.32(19) . . ?
C12 C11 C51 120.19(19) . . ?
C202 C11 C51 108.17(18) . . ?
C11 C12 C36 119.75(19) . . ?
C11 C12 C33 120.04(19) . . ?
C36 C12 C33 108.04(19) . . ?
C20 C13 C37 120.10(19) . . ?
C20 C13 C5 119.89(19) . . ?
C37 C13 C5 107.79(19) . . ?
C56 C14 C38 119.63(19) . . ?
C56 C14 C67 120.86(19) . . ?
C38 C14 C67 108.31(18) . . ?
C66 C15 C202 120.42(18) . . ?
C66 C15 C10 120.88(18) . . ?
C202 C15 C10 107.65(17) . . ?
C28 C16 C40 120.03(19) . . ?
C28 C16 C57 120.02(19) . . ?
C40 C16 C57 108.01(19) . . ?
C35 C17 C33 120.04(19) . . ?
C35 C17 C8 120.01(19) . . ?
C33 C17 C8 108.30(19) . . ?
C23 C18 C68 119.1(2) . . ?
C23 C18 H18 120.4 . . ?
C68 C18 H18 120.4 . . ?
C21 C19 C58 120.26(19) . . ?
C21 C19 C22 120.02(19) . . ?
C58 C19 C22 107.36(19) . . ?
C13 C20 C31 120.12(19) . . ?
C13 C20 C52 119.5(2) . . ?
C31 C20 C52 108.19(18) . . ?
C19 C21 C41 119.90(19) . . ?
C19 C21 C28 119.7(2) . . ?
C41 C21 C28 108.14(19) . . ?
C62 C22 C26 119.80(18) . . ?
C62 C22 C19 119.86(19) . . ?
C26 C22 C19 108.52(18) . . ?
C18 C23 C54 120.3(2) . . ?
C18 C23 C47 131.39(19) . . ?
C54 C23 C47 108.12(18) . . ?
C50 C24 C66 104.79(16) . . ?
C50 C24 C47 125.36(17) . . ?
C66 C24 C47 128.37(17) . . ?
C50 C24 C49 114.54(16) . . ?
C66 C24 C49 114.34(16) . . ?
C47 C24 C49 57.87(12) . . ?
C41 C25 C50 121.40(19) . . ?
C41 C25 C62 119.90(19) . . ?
C50 C25 C62 108.65(17) . . ?
C202 C26 C22 119.38(19) . . ?
C202 C26 C55 120.09(19) . . ?
C22 C26 C55 108.10(18) . . ?
C42 C27 C41 119.36(18) . . ?
C42 C27 C45 120.27(19) . . ?
C41 C27 C45 108.08(19) . . ?
C16 C28 C21 120.2(2) . . ?
C16 C28 C45 120.10(19) . . ?
C21 C28 C45 107.64(19) . . ?
C203 C29 C40 119.92(19) . . ?
C203 C29 C7 120.25(19) . . ?
C40 C29 C7 108.04(18) . . ?
C54 C30 C64 102.98(18) . . ?
C54 C30 H30A 111.2 . . ?
C64 C30 H30A 111.2 . . ?
C54 C30 H30B 111.2 . . ?
C64 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
C6 C31 C20 119.87(19) . . ?
C6 C31 C56 120.12(19) . . ?
C20 C31 C56 107.81(18) . . ?
C51 C32 C46 119.21(18) . . ?
C51 C32 C39 120.00(19) . . ?
C46 C32 C39 108.00(18) . . ?
C39 C33 C17 120.10(19) . . ?
C39 C33 C12 119.79(19) . . ?
C17 C33 C12 107.87(19) . . ?
C5 C34 C6 120.27(19) . . ?
C5 C34 C61 119.75(19) . . ?
C6 C34 C61 108.23(18) . . ?
C17 C35 C37 119.92(19) . . ?
C17 C35 C203 119.6(2) . . ?
C37 C35 C203 108.06(19) . . ?
C55 C36 C12 120.03(19) . . ?
C55 C36 C8 120.0(2) . . ?
C12 C36 C8 108.10(19) . . ?
C44 C37 C35 120.1(2) . . ?
C44 C37 C13 120.1(2) . . ?
C35 C37 C13 108.16(19) . . ?
C63 C38 C42 120.26(19) . . ?
C63 C38 C14 120.18(19) . . ?
C42 C38 C14 108.02(18) . . ?
C33 C39 C32 120.39(19) . . ?
C33 C39 C44 120.02(19) . . ?
C32 C39 C44 107.70(18) . . ?
C61 C40 C29 120.05(19) . . ?
C61 C40 C16 119.80(19) . . ?
C29 C40 C16 108.11(18) . . ?
C25 C41 C21 120.20(19) . . ?
C25 C41 C27 119.23(19) . . ?
C21 C41 C27 108.24(18) . . ?
C27 C42 C38 119.47(19) . . ?
C27 C42 C48 120.56(19) . . ?
C38 C42 C48 108.61(18) . . ?
C52 C43 C44 119.85(19) . . ?
C52 C43 C46 120.32(19) . . ?
C44 C43 C46 107.79(18) . . ?
C37 C44 C43 119.99(19) . . ?
C37 C44 C39 119.9(2) . . ?
C43 C44 C39 108.01(18) . . ?
C53 C45 C27 119.99(19) . . ?
C53 C45 C28 119.66(19) . . ?
C27 C45 C28 107.90(18) . . ?
C60 C46 C32 119.64(19) . . ?
C60 C46 C43 120.07(19) . . ?
C32 C46 C43 108.49(18) . . ?
C24 C47 C23 125.19(18) . . ?
C24 C47 C49 65.06(13) . . ?
C23 C47 C49 121.30(17) . . ?
C24 C47 C64 120.58(18) . . ?
C23 C47 C64 104.65(16) . . ?
C49 C47 C64 116.42(17) . . ?
C50 C48 C42 120.16(19) . . ?
C50 C48 C67 121.05(18) . . ?
C42 C48 C67 107.23(17) . . ?
C9 C49 C205 105.21(16) . . ?
C9 C49 C47 127.86(17) . . ?
C205 C49 C47 124.92(17) . . ?
C9 C49 C24 115.71(16) . . ?
C205 C49 C24 115.40(16) . . ?
C47 C49 C24 57.07(12) . . ?
C48 C50 C25 119.15(18) . . ?
C48 C50 C24 123.82(18) . . ?
C25 C50 C24 108.23(17) . . ?
C32 C51 C11 119.58(19) . . ?
C32 C51 C10 120.59(18) . . ?
C11 C51 C10 108.14(18) . . ?
C43 C52 C59 119.73(18) . . ?
C43 C52 C20 120.51(19) . . ?
C59 C52 C20 107.41(18) . . ?
C45 C53 C63 119.94(19) . . ?
C45 C53 C61 120.17(19) . . ?
C63 C53 C61 107.92(18) . . ?
C200 C54 C23 120.5(2) . . ?
C200 C54 C30 128.9(2) . . ?
C23 C54 C30 110.57(19) . . ?
C36 C55 C26 120.05(19) . . ?
C36 C55 C58 119.9(2) . . ?
C26 C55 C58 108.09(19) . . ?
C14 C56 C59 119.12(18) . . ?
C14 C56 C31 120.19(19) . . ?
C59 C56 C31 107.91(18) . . ?
C58 C57 C7 119.9(2) . . ?
C58 C57 C16 119.9(2) . . ?
C7 C57 C16 107.94(19) . . ?
C57 C58 C55 120.1(2) . . ?
C57 C58 C19 119.9(2) . . ?
C55 C58 C19 107.93(18) . . ?
C65 C59 C56 119.41(19) . . ?
C65 C59 C52 119.92(19) . . ?
C56 C59 C52 108.68(18) . . ?
C46 C60 C9 121.08(18) . . ?
C46 C60 C65 119.58(19) . . ?
C9 C60 C65 108.79(17) . . ?
C40 C61 C34 120.14(19) . . ?
C40 C61 C53 120.24(19) . . ?
C34 C61 C53 107.83(18) . . ?
C22 C62 C66 120.95(19) . . ?
C22 C62 C25 120.12(19) . . ?
C66 C62 C25 108.52(18) . . ?
C38 C63 C6 120.25(19) . . ?
C38 C63 C53 120.07(19) . . ?
C6 C63 C53 107.96(18) . . ?
C47 C64 C30 102.93(17) . . ?
C47 C64 H64A 111.2 . . ?
C30 C64 H64A 111.2 . . ?
C47 C64 H64B 111.2 . . ?
C30 C64 H64B 111.2 . . ?
H64A C64 H64B 109.1 . . ?
C59 C65 C205 121.41(19) . . ?
C59 C65 C60 120.38(19) . . ?
C205 C65 C60 108.13(17) . . ?
C15 C66 C62 118.90(18) . . ?
C15 C66 C24 123.78(18) . . ?
C62 C66 C24 108.20(17) . . ?
C205 C67 C14 119.65(19) . . ?
C205 C67 C48 120.70(18) . . ?
C14 C67 C48 107.83(17) . . ?
C18 C68 C201 120.2(2) . . ?
C18 C68 H68 119.9 . . ?
C201 C68 H68 119.9 . . ?
C54 C200 C201 119.2(2) . . ?
C54 C200 H200 120.4 . . ?
C201 C200 H200 120.4 . . ?
C200 C201 C68 120.6(2) . . ?
C200 C201 H201 119.7 . . ?
C68 C201 H201 119.7 . . ?
C26 C202 C15 120.41(19) . . ?
C26 C202 C11 119.76(19) . . ?
C15 C202 C11 108.58(18) . . ?
C29 C203 C5 120.61(19) . . ?
C29 C203 C35 120.2(2) . . ?
C5 C203 C35 107.62(19) . . ?
C67 C205 C65 119.48(18) . . ?
C67 C205 C49 123.55(18) . . ?
C65 C205 C49 108.51(17) . . ?
S5 C211 S5 180.00(11) 2_755 . ?
S4 C212 S3 179.13(18) . . ?
S2 C213 S1 179.6(2) . . ?

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
C57 C7 C8 C36 0.3(3) . . . . ?
C29 C7 C8 C36 -137.7(2) . . . . ?
C57 C7 C8 C17 138.1(2) . . . . ?
C29 C7 C8 C17 0.2(3) . . . . ?
C60 C9 C10 C51 -2.9(3) . . . . ?
C49 C9 C10 C51 -146.09(19) . . . . ?
C60 C9 C10 C15 135.32(19) . . . . ?
C49 C9 C10 C15 -7.8(3) . . . . ?
C202 C11 C12 C36 -0.5(3) . . . . ?
C51 C11 C12 C36 138.8(2) . . . . ?
C202 C11 C12 C33 -138.4(2) . . . . ?
C51 C11 C12 C33 0.9(3) . . . . ?
C34 C5 C13 C20 0.2(3) . . . . ?
C203 C5 C13 C20 142.32(19) . . . . ?
C34 C5 C13 C37 -142.12(19) . . . . ?
C203 C5 C13 C37 0.0(2) . . . . ?
C9 C10 C15 C66 1.2(3) . . . . ?
C51 C10 C15 C66 143.96(19) . . . . ?
C9 C10 C15 C202 -142.88(18) . . . . ?
C51 C10 C15 C202 -0.1(2) . . . . ?
C7 C8 C17 C35 0.4(3) . . . . ?
C36 C8 C17 C35 142.76(19) . . . . ?
C7 C8 C17 C33 -142.75(19) . . . . ?
C36 C8 C17 C33 -0.4(2) . . . . ?
C37 C13 C20 C31 137.6(2) . . . . ?
C5 C13 C20 C31 -0.2(3) . . . . ?
C37 C13 C20 C52 -0.3(3) . . . . ?
C5 C13 C20 C52 -138.1(2) . . . . ?
C58 C19 C21 C41 137.7(2) . . . . ?
C22 C19 C21 C41 0.3(3) . . . . ?
C58 C19 C21 C28 -0.1(3) . . . . ?
C22 C19 C21 C28 -137.5(2) . . . . ?
C21 C19 C22 C62 -0.2(3) . . . . ?
C58 C19 C22 C62 -142.44(19) . . . . ?
C21 C19 C22 C26 142.60(19) . . . . ?
C58 C19 C22 C26 0.4(2) . . . . ?
C68 C18 C23 C54 0.3(3) . . . . ?
C68 C18 C23 C47 175.3(2) . . . . ?
C62 C22 C26 C202 0.3(3) . . . . ?
C19 C22 C26 C202 -142.54(19) . . . . ?
C62 C22 C26 C55 142.41(19) . . . . ?
C19 C22 C26 C55 -0.4(2) . . . . ?
C40 C16 C28 C21 138.0(2) . . . . ?
C57 C16 C28 C21 -0.3(3) . . . . ?
C40 C16 C28 C45 0.0(3) . . . . ?
C57 C16 C28 C45 -138.3(2) . . . . ?
C19 C21 C28 C16 0.2(3) . . . . ?
C41 C21 C28 C16 -142.10(19) . . . . ?
C19 C21 C28 C45 142.73(19) . . . . ?
C41 C21 C28 C45 0.5(2) . . . . ?
C8 C7 C29 C203 -0.3(3) . . . . ?
C57 C7 C29 C203 -142.85(19) . . . . ?
C8 C7 C29 C40 142.58(19) . . . . ?
C57 C7 C29 C40 0.0(2) . . . . ?
C34 C6 C31 C20 0.0(3) . . . . ?
C63 C6 C31 C20 -137.8(2) . . . . ?
C34 C6 C31 C56 137.8(2) . . . . ?
C63 C6 C31 C56 0.0(3) . . . . ?
C13 C20 C31 C6 0.0(3) . . . . ?
C52 C20 C31 C6 142.15(19) . . . . ?
C13 C20 C31 C56 -142.37(19) . . . . ?
C52 C20 C31 C56 -0.3(2) . . . . ?
C35 C17 C33 C39 -0.4(3) . . . . ?
C8 C17 C33 C39 142.72(19) . . . . ?
C35 C17 C33 C12 -142.60(19) . . . . ?
C8 C17 C33 C12 0.5(2) . . . . ?
C11 C12 C33 C39 -0.5(3) . . . . ?
C36 C12 C33 C39 -142.81(19) . . . . ?
C11 C12 C33 C17 141.83(19) . . . . ?
C36 C12 C33 C17 -0.5(2) . . . . ?
C203 C5 C34 C6 -138.1(2) . . . . ?
C13 C5 C34 C6 -0.2(3) . . . . ?
C203 C5 C34 C61 0.5(3) . . . . ?
C13 C5 C34 C61 138.4(2) . . . . ?
C31 C6 C34 C5 0.1(3) . . . . ?
C63 C6 C34 C5 142.21(19) . . . . ?
C31 C6 C34 C61 -142.75(19) . . . . ?
C63 C6 C34 C61 -0.6(2) . . . . ?
C33 C17 C35 C37 0.6(3) . . . . ?
C8 C17 C35 C37 -138.3(2) . . . . ?
C33 C17 C35 C203 138.1(2) . . . . ?
C8 C17 C35 C203 -0.8(3) . . . . ?
C11 C12 C36 C55 0.6(3) . . . . ?
C33 C12 C36 C55 143.05(19) . . . . ?
C11 C12 C36 C8 -142.19(19) . . . . ?
C33 C12 C36 C8 0.2(2) . . . . ?
C7 C8 C36 C55 -0.2(3) . . . . ?
C17 C8 C36 C55 -142.75(19) . . . . ?
C7 C8 C36 C12 142.60(19) . . . . ?
C17 C8 C36 C12 0.1(2) . . . . ?
C17 C35 C37 C44 -0.5(3) . . . . ?
C203 C35 C37 C44 -142.36(19) . . . . ?
C17 C35 C37 C13 142.55(19) . . . . ?
C203 C35 C37 C13 0.7(2) . . . . ?
C20 C13 C37 C44 0.4(3) . . . . ?
C5 C13 C37 C44 142.64(19) . . . . ?
C20 C13 C37 C35 -142.68(19) . . . . ?
C5 C13 C37 C35 -0.4(2) . . . . ?
C56 C14 C38 C63 -0.5(3) . . . . ?
C67 C14 C38 C63 143.51(19) . . . . ?
C56 C14 C38 C42 -143.90(18) . . . . ?
C67 C14 C38 C42 0.2(2) . . . . ?
C17 C33 C39 C32 -138.1(2) . . . . ?
C12 C33 C39 C32 -0.3(3) . . . . ?
C17 C33 C39 C44 0.2(3) . . . . ?
C12 C33 C39 C44 137.9(2) . . . . ?
C51 C32 C39 C33 0.7(3) . . . . ?
C46 C32 C39 C33 142.01(19) . . . . ?
C51 C32 C39 C44 -142.01(19) . . . . ?
C46 C32 C39 C44 -0.7(2) . . . . ?
C203 C29 C40 C61 0.4(3) . . . . ?
C7 C29 C40 C61 -142.56(19) . . . . ?
C203 C29 C40 C16 142.93(19) . . . . ?
C7 C29 C40 C16 -0.1(2) . . . . ?
C28 C16 C40 C61 0.0(3) . . . . ?
C57 C16 C40 C61 142.71(19) . . . . ?
C28 C16 C40 C29 -142.61(19) . . . . ?
C57 C16 C40 C29 0.1(2) . . . . ?
C50 C25 C41 C21 -140.7(2) . . . . ?
C62 C25 C41 C21 0.8(3) . . . . ?
C50 C25 C41 C27 -3.0(3) . . . . ?
C62 C25 C41 C27 138.6(2) . . . . ?
C19 C21 C41 C25 -0.6(3) . . . . ?
C28 C21 C41 C25 141.53(19) . . . . ?
C19 C21 C41 C27 -142.50(19) . . . . ?
C28 C21 C41 C27 -0.3(2) . . . . ?
C42 C27 C41 C25 0.1(3) . . . . ?
C45 C27 C41 C25 -142.23(19) . . . . ?
C42 C27 C41 C21 142.45(19) . . . . ?
C45 C27 C41 C21 0.1(2) . . . . ?
C41 C27 C42 C38 -138.28(19) . . . . ?
C45 C27 C42 C38 -0.5(3) . . . . ?
C41 C27 C42 C48 1.1(3) . . . . ?
C45 C27 C42 C48 138.9(2) . . . . ?
C63 C38 C42 C27 0.3(3) . . . . ?
C14 C38 C42 C27 143.59(18) . . . . ?
C63 C38 C42 C48 -143.49(19) . . . . ?
C14 C38 C42 C48 -0.2(2) . . . . ?
C35 C37 C44 C43 138.3(2) . . . . ?
C13 C37 C44 C43 -0.4(3) . . . . ?
C35 C37 C44 C39 0.3(3) . . . . ?
C13 C37 C44 C39 -138.4(2) . . . . ?
C52 C43 C44 C37 0.5(3) . . . . ?
C46 C43 C44 C37 -142.22(19) . . . . ?
C52 C43 C44 C39 142.85(19) . . . . ?
C46 C43 C44 C39 0.2(2) . . . . ?
C33 C39 C44 C37 -0.1(3) . . . . ?
C32 C39 C44 C37 142.79(19) . . . . ?
C33 C39 C44 C43 -142.55(19) . . . . ?
C32 C39 C44 C43 0.4(2) . . . . ?
C42 C27 C45 C53 0.1(3) . . . . ?
C41 C27 C45 C53 142.12(19) . . . . ?
C42 C27 C45 C28 -141.75(19) . . . . ?
C41 C27 C45 C28 0.2(2) . . . . ?
C16 C28 C45 C53 0.1(3) . . . . ?
C21 C28 C45 C53 -142.47(18) . . . . ?
C16 C28 C45 C27 142.18(19) . . . . ?
C21 C28 C45 C27 -0.4(2) . . . . ?
C51 C32 C46 C60 -0.5(3) . . . . ?
C39 C32 C46 C60 -142.11(18) . . . . ?
C51 C32 C46 C43 142.47(18) . . . . ?
C39 C32 C46 C43 0.8(2) . . . . ?
C52 C43 C46 C60 -0.3(3) . . . . ?
C44 C43 C46 C60 142.14(18) . . . . ?
C52 C43 C46 C32 -143.10(18) . . . . ?
C44 C43 C46 C32 -0.6(2) . . . . ?
C50 C24 C47 C23 -149.13(19) . . . . ?
C66 C24 C47 C23 14.8(3) . . . . ?
C49 C24 C47 C23 111.9(2) . . . . ?
C50 C24 C47 C49 99.0(2) . . . . ?
C66 C24 C47 C49 -97.1(2) . . . . ?
C50 C24 C47 C64 -8.2(3) . . . . ?
C66 C24 C47 C64 155.73(19) . . . . ?
C49 C24 C47 C64 -107.2(2) . . . . ?
C18 C23 C47 C24 -10.0(3) . . . . ?
C54 C23 C47 C24 165.47(19) . . . . ?
C18 C23 C47 C49 70.0(3) . . . . ?
C54 C23 C47 C49 -114.6(2) . . . . ?
C18 C23 C47 C64 -155.8(2) . . . . ?
C54 C23 C47 C64 19.6(2) . . . . ?
C27 C42 C48 C50 0.4(3) . . . . ?
C38 C42 C48 C50 143.70(18) . . . . ?
C27 C42 C48 C67 -143.18(19) . . . . ?
C38 C42 C48 C67 0.1(2) . . . . ?
C10 C9 C49 C205 134.84(19) . . . . ?
C60 C9 C49 C205 -11.9(2) . . . . ?
C10 C9 C49 C47 -60.8(3) . . . . ?
C60 C9 C49 C47 152.43(19) . . . . ?
C10 C9 C49 C24 6.2(3) . . . . ?
C60 C9 C49 C24 -140.52(16) . . . . ?
C24 C47 C49 C9 98.7(2) . . . . ?
C23 C47 C49 C9 -18.8(3) . . . . ?
C64 C47 C49 C9 -148.01(19) . . . . ?
C24 C47 C49 C205 -99.9(2) . . . . ?
C23 C47 C49 C205 142.7(2) . . . . ?
C64 C47 C49 C205 13.4(3) . . . . ?
C23 C47 C49 C24 -117.5(2) . . . . ?
C64 C47 C49 C24 113.3(2) . . . . ?
C50 C24 C49 C9 122.34(18) . . . . ?
C66 C24 C49 C9 1.4(2) . . . . ?
C47 C24 C49 C9 -119.98(19) . . . . ?
C50 C24 C49 C205 -1.1(2) . . . . ?
C66 C24 C49 C205 -122.06(18) . . . . ?
C47 C24 C49 C205 116.58(19) . . . . ?
C50 C24 C49 C47 -117.68(19) . . . . ?
C66 C24 C49 C47 121.36(19) . . . . ?
C42 C48 C50 C25 -3.1(3) . . . . ?
C67 C48 C50 C25 135.43(19) . . . . ?
C42 C48 C50 C24 -146.72(19) . . . . ?
C67 C48 C50 C24 -8.2(3) . . . . ?
C41 C25 C50 C48 4.5(3) . . . . ?
C62 C25 C50 C48 -140.83(18) . . . . ?
C41 C25 C50 C24 153.20(18) . . . . ?
C62 C25 C50 C24 7.9(2) . . . . ?
C66 C24 C50 C48 134.62(19) . . . . ?
C47 C24 C50 C48 -58.3(3) . . . . ?
C49 C24 C50 C48 8.5(3) . . . . ?
C66 C24 C50 C25 -12.3(2) . . . . ?
C47 C24 C50 C25 154.74(18) . . . . ?
C49 C24 C50 C25 -138.40(16) . . . . ?
C46 C32 C51 C11 -137.38(19) . . . . ?
C39 C32 C51 C11 -0.4(3) . . . . ?
C46 C32 C51 C10 1.3(3) . . . . ?
C39 C32 C51 C10 138.4(2) . . . . ?
C12 C11 C51 C32 -0.5(3) . . . . ?
C202 C11 C51 C32 143.22(18) . . . . ?
C12 C11 C51 C10 -143.77(19) . . . . ?
C202 C11 C51 C10 -0.1(2) . . . . ?
C9 C10 C51 C32 0.4(3) . . . . ?
C15 C10 C51 C32 -142.76(18) . . . . ?
C9 C10 C51 C11 143.26(18) . . . . ?
C15 C10 C51 C11 0.1(2) . . . . ?
C44 C43 C52 C59 -137.9(2) . . . . ?
C46 C43 C52 C59 0.2(3) . . . . ?
C44 C43 C52 C20 -0.4(3) . . . . ?
C46 C43 C52 C20 137.6(2) . . . . ?
C13 C20 C52 C43 0.3(3) . . . . ?
C31 C20 C52 C43 -142.07(19) . . . . ?
C13 C20 C52 C59 142.35(19) . . . . ?
C31 C20 C52 C59 -0.1(2) . . . . ?
C27 C45 C53 C63 0.4(3) . . . . ?
C28 C45 C53 C63 137.9(2) . . . . ?
C27 C45 C53 C61 -137.8(2) . . . . ?
C28 C45 C53 C61 -0.3(3) . . . . ?
C18 C23 C54 C200 -1.5(3) . . . . ?
C47 C23 C54 C200 -177.49(19) . . . . ?
C18 C23 C54 C30 176.67(19) . . . . ?
C47 C23 C54 C30 0.6(2) . . . . ?
C64 C30 C54 C200 157.7(2) . . . . ?
C64 C30 C54 C23 -20.3(2) . . . . ?
C12 C36 C55 C26 -0.1(3) . . . . ?
C8 C36 C55 C26 138.3(2) . . . . ?
C12 C36 C55 C58 -138.4(2) . . . . ?
C8 C36 C55 C58 0.0(3) . . . . ?
C202 C26 C55 C36 -0.5(3) . . . . ?
C22 C26 C55 C36 -142.31(19) . . . . ?
C202 C26 C55 C58 142.11(19) . . . . ?
C22 C26 C55 C58 0.3(2) . . . . ?
C38 C14 C56 C59 137.85(19) . . . . ?
C67 C14 C56 C59 -1.7(3) . . . . ?
C38 C14 C56 C31 0.9(3) . . . . ?
C67 C14 C56 C31 -138.7(2) . . . . ?
C6 C31 C56 C14 -0.6(3) . . . . ?
C20 C31 C56 C14 141.70(19) . . . . ?
C6 C31 C56 C59 -141.82(19) . . . . ?
C20 C31 C56 C59 0.5(2) . . . . ?
C8 C7 C57 C58 -0.1(3) . . . . ?
C29 C7 C57 C58 142.24(19) . . . . ?
C8 C7 C57 C16 -142.31(19) . . . . ?
C29 C7 C57 C16 0.1(2) . . . . ?
C28 C16 C57 C58 0.4(3) . . . . ?
C40 C16 C57 C58 -142.28(19) . . . . ?
C28 C16 C57 C7 142.62(19) . . . . ?
C40 C16 C57 C7 -0.1(2) . . . . ?
C7 C57 C58 C55 -0.1(3) . . . . ?
C16 C57 C58 C55 137.6(2) . . . . ?
C7 C57 C58 C19 -138.1(2) . . . . ?
C16 C57 C58 C19 -0.4(3) . . . . ?
C36 C55 C58 C57 0.1(3) . . . . ?
C26 C55 C58 C57 -142.57(19) . . . . ?
C36 C55 C58 C19 142.62(19) . . . . ?
C26 C55 C58 C19 -0.1(2) . . . . ?
C21 C19 C58 C57 0.3(3) . . . . ?
C22 C19 C58 C57 142.38(19) . . . . ?
C21 C19 C58 C55 -142.29(19) . . . . ?
C22 C19 C58 C55 -0.2(2) . . . . ?
C14 C56 C59 C65 0.4(3) . . . . ?
C31 C56 C59 C65 142.13(19) . . . . ?
C14 C56 C59 C52 -142.22(18) . . . . ?
C31 C56 C59 C52 -0.5(2) . . . . ?
C43 C52 C59 C65 0.3(3) . . . . ?
C20 C52 C59 C65 -142.07(19) . . . . ?
C43 C52 C59 C56 142.72(18) . . . . ?
C20 C52 C59 C56 0.3(2) . . . . ?
C32 C46 C60 C9 -2.1(3) . . . . ?
C43 C46 C60 C9 -140.77(19) . . . . ?
C32 C46 C60 C65 138.69(19) . . . . ?
C43 C46 C60 C65 0.0(3) . . . . ?
C10 C9 C60 C46 3.8(3) . . . . ?
C49 C9 C60 C46 152.25(18) . . . . ?
C10 C9 C60 C65 -140.65(18) . . . . ?
C49 C9 C60 C65 7.8(2) . . . . ?
C29 C40 C61 C34 -0.4(3) . . . . ?
C16 C40 C61 C34 -138.57(19) . . . . ?
C29 C40 C61 C53 138.0(2) . . . . ?
C16 C40 C61 C53 -0.1(3) . . . . ?
C5 C34 C61 C40 -0.1(3) . . . . ?
C6 C34 C61 C40 143.00(19) . . . . ?
C5 C34 C61 C53 -143.05(18) . . . . ?
C6 C34 C61 C53 0.0(2) . . . . ?
C45 C53 C61 C40 0.3(3) . . . . ?
C63 C53 C61 C40 -142.33(19) . . . . ?
C45 C53 C61 C34 143.23(19) . . . . ?
C63 C53 C61 C34 0.6(2) . . . . ?
C26 C22 C62 C66 2.6(3) . . . . ?
C19 C22 C62 C66 141.30(19) . . . . ?
C26 C22 C62 C25 -138.27(19) . . . . ?
C19 C22 C62 C25 0.4(3) . . . . ?
C41 C25 C62 C22 -0.7(3) . . . . ?
C50 C25 C62 C22 145.23(18) . . . . ?
C41 C25 C62 C66 -145.93(18) . . . . ?
C50 C25 C62 C66 0.0(2) . . . . ?
C42 C38 C63 C6 138.9(2) . . . . ?
C14 C38 C63 C6 0.0(3) . . . . ?
C42 C38 C63 C53 0.3(3) . . . . ?
C14 C38 C63 C53 -138.6(2) . . . . ?
C31 C6 C63 C38 0.3(3) . . . . ?
C34 C6 C63 C38 -142.00(19) . . . . ?
C31 C6 C63 C53 143.31(19) . . . . ?
C34 C6 C63 C53 1.0(2) . . . . ?
C45 C53 C63 C38 -0.6(3) . . . . ?
C61 C53 C63 C38 142.09(19) . . . . ?
C45 C53 C63 C6 -143.73(19) . . . . ?
C61 C53 C63 C6 -1.0(2) . . . . ?
C24 C47 C64 C30 -178.99(18) . . . . ?
C23 C47 C64 C30 -31.2(2) . . . . ?
C49 C47 C64 C30 105.7(2) . . . . ?
C54 C30 C64 C47 31.0(2) . . . . ?
C56 C59 C65 C205 2.2(3) . . . . ?
C52 C59 C65 C205 140.66(19) . . . . ?
C56 C59 C65 C60 -139.09(19) . . . . ?
C52 C59 C65 C60 -0.6(3) . . . . ?
C46 C60 C65 C59 0.5(3) . . . . ?
C9 C60 C65 C59 145.59(18) . . . . ?
C46 C60 C65 C205 -145.36(18) . . . . ?
C9 C60 C65 C205 -0.2(2) . . . . ?
C202 C15 C66 C62 3.5(3) . . . . ?
C10 C15 C66 C62 -136.04(19) . . . . ?
C202 C15 C66 C24 146.50(19) . . . . ?
C10 C15 C66 C24 6.9(3) . . . . ?
C22 C62 C66 C15 -4.6(3) . . . . ?
C25 C62 C66 C15 140.34(18) . . . . ?
C22 C62 C66 C24 -152.77(18) . . . . ?
C25 C62 C66 C24 -7.9(2) . . . . ?
C50 C24 C66 C15 -134.01(19) . . . . ?
C47 C24 C66 C15 59.5(3) . . . . ?
C49 C24 C66 C15 -7.8(3) . . . . ?
C50 C24 C66 C62 12.3(2) . . . . ?
C47 C24 C66 C62 -154.21(19) . . . . ?
C49 C24 C66 C62 138.52(16) . . . . ?
C56 C14 C67 C205 0.3(3) . . . . ?
C38 C14 C67 C205 -143.23(19) . . . . ?
C56 C14 C67 C48 143.45(18) . . . . ?
C38 C14 C67 C48 -0.1(2) . . . . ?
C50 C48 C67 C205 -0.5(3) . . . . ?
C42 C48 C67 C205 142.67(19) . . . . ?
C50 C48 C67 C14 -143.21(19) . . . . ?
C42 C48 C67 C14 0.0(2) . . . . ?
C23 C18 C68 C201 0.4(3) . . . . ?
C23 C54 C200 C201 1.9(3) . . . . ?
C30 C54 C200 C201 -175.9(2) . . . . ?
C54 C200 C201 C68 -1.2(4) . . . . ?
C18 C68 C201 C200 0.1(4) . . . . ?
C22 C26 C202 C15 -1.3(3) . . . . ?
C55 C26 C202 C15 -138.9(2) . . . . ?
C22 C26 C202 C11 138.26(19) . . . . ?
C55 C26 C202 C11 0.7(3) . . . . ?
C66 C15 C202 C26 -0.6(3) . . . . ?
C10 C15 C202 C26 143.60(18) . . . . ?
C66 C15 C202 C11 -144.21(18) . . . . ?
C10 C15 C202 C11 0.0(2) . . . . ?
C12 C11 C202 C26 -0.2(3) . . . . ?
C51 C11 C202 C26 -143.81(18) . . . . ?
C12 C11 C202 C15 143.65(19) . . . . ?
C51 C11 C202 C15 0.0(2) . . . . ?
C40 C29 C203 C5 0.0(3) . . . . ?
C7 C29 C203 C5 138.5(2) . . . . ?
C40 C29 C203 C35 -138.6(2) . . . . ?
C7 C29 C203 C35 -0.1(3) . . . . ?
C34 C5 C203 C29 -0.5(3) . . . . ?
C13 C5 C203 C29 -142.69(19) . . . . ?
C34 C5 C203 C35 142.67(19) . . . . ?
C13 C5 C203 C35 0.5(2) . . . . ?
C17 C35 C203 C29 0.6(3) . . . . ?
C37 C35 C203 C29 142.64(19) . . . . ?
C17 C35 C203 C5 -142.73(19) . . . . ?
C37 C35 C203 C5 -0.7(2) . . . . ?
C14 C67 C205 C65 2.3(3) . . . . ?
C48 C67 C205 C65 -136.10(19) . . . . ?
C14 C67 C205 C49 146.63(19) . . . . ?
C48 C67 C205 C49 8.2(3) . . . . ?
C59 C65 C205 C67 -3.6(3) . . . . ?
C60 C65 C205 C67 141.82(18) . . . . ?
C59 C65 C205 C49 -152.78(18) . . . . ?
C60 C65 C205 C49 -7.4(2) . . . . ?
C9 C49 C205 C67 -135.81(19) . . . . ?
C47 C49 C205 C67 59.3(3) . . . . ?
C24 C49 C205 C67 -7.0(3) . . . . ?
C9 C49 C205 C65 11.8(2) . . . . ?
C47 C49 C205 C65 -153.08(18) . . . . ?
C24 C49 C205 C65 140.65(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 938648'