# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Massimiliano Cavallini'
_publ_contact_author_email       m.cavallini@bo.ismn.cnr.it
loop_
_publ_author_name
'Denis Gentili'
'Francesca Di Maria'
'Fabiola Liscio'
'Laura Ferlauto'
'Francesca Leonardi'
'Lucia Maini'
'Massimo Gazzano'
'Silvia Milita'
'Giovanna Barbarella'
'Massimiliano Cavallini'

data_t8s4_2
_database_code_depnum_ccdc_archive 'CCDC 876823'
#TrackingRef '- compound 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H66 S12'
_chemical_formula_weight         1123.81

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                   5.1756(2)
_cell_length_b                   16.4142(6)
_cell_length_c                   17.0191(6)
_cell_angle_alpha                84.227(3)
_cell_angle_beta                 85.377(3)
_cell_angle_gamma                82.200(4)
_cell_volume                     1421.90(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4832
_cell_measurement_theta_min      2.6835
_cell_measurement_theta_max      29.1022

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             594
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_min  0.93238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18676
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         25.24
_reflns_number_total             5139
_reflns_number_gt                3782
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^ > 2\s(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^)+(0.0651P)^2^+0.3550P] 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     SHELXL
_refine_ls_extinction_coef       0.000(1)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5139
_refine_ls_number_parameters     380
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0926
_refine_ls_wR_factor_ref         0.1787
_refine_ls_wR_factor_gt          0.1635
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.227
_refine_ls_shift/su_max          4.008
_refine_ls_shift/su_mean         0.011

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
S4A S 1.7709(16) 0.7510(6) -0.0714(5) 0.095(3) Uani 0.50 1 d PD A 1
C14A C 1.543(6) 0.8388(13) 0.0279(17) 0.085(9) Uani 0.50 1 d PD A 1
H14A H 1.4335 0.8587 0.0697 0.103 Uiso 0.50 1 calc PR A 1
C16A C 1.861(6) 0.8470(15) -0.0749(17) 0.086(9) Uani 0.50 1 d PD A 1
H16A H 1.9852 0.8694 -0.1099 0.103 Uiso 0.50 1 calc PR A 1
C15A C 1.714(7) 0.8837(18) -0.017(2) 0.105(12) Uani 0.50 1 d PD A 1
H15A H 1.7283 0.9376 -0.0069 0.126 Uiso 0.50 1 calc PR A 1
C14B C 1.761(4) 0.7565(17) -0.0503(13) 0.074(9) Uani 0.50 1 d PD A 2
H14B H 1.8147 0.7105 -0.0782 0.089 Uiso 0.50 1 calc PR A 2
S4B S 1.521(2) 0.8533(5) 0.0434(6) 0.098(2) Uani 0.50 1 d PD A 2
C16B C 1.882(6) 0.8251(17) -0.0593(18) 0.087(9) Uani 0.50 1 d PD A 2
H16B H 2.0272 0.8296 -0.0945 0.105 Uiso 0.50 1 calc PR A 2
C15B C 1.781(7) 0.887(2) -0.015(2) 0.088(9) Uani 0.50 1 d PD A 2
H15B H 1.8401 0.9378 -0.0154 0.106 Uiso 0.50 1 calc PR A 2
C13 C 1.5494(10) 0.7618(3) 0.0046(3) 0.0583(13) Uani 1 1 d D . .
C27A C 1.306(6) 0.1451(17) 0.406(2) 0.116(8) Uani 0.50 1 d P B 3
H27A H 1.4410 0.1405 0.3629 0.139 Uiso 0.50 1 calc PR B 3
H27B H 1.3847 0.1575 0.4525 0.139 Uiso 0.50 1 calc PR B 3
C28A C 1.192(6) 0.0676(16) 0.422(3) 0.176(11) Uani 0.50 1 d P B 3
H28A H 1.3280 0.0231 0.4342 0.264 Uiso 0.50 1 calc PR B 3
H28B H 1.1089 0.0571 0.3765 0.264 Uiso 0.50 1 calc PR B 3
H28C H 1.0659 0.0718 0.4665 0.264 Uiso 0.50 1 calc PR B 3
C27B C 1.254(7) 0.120(2) 0.3737(18) 0.140(10) Uani 0.50 1 d P B 4
H27C H 1.1376 0.0824 0.3619 0.168 Uiso 0.50 1 calc PR B 4
H27D H 1.3899 0.1233 0.3311 0.168 Uiso 0.50 1 calc PR B 4
C28B C 1.373(6) 0.093(3) 0.4517(15) 0.177(12) Uani 0.50 1 d P B 4
H28D H 1.4778 0.0402 0.4482 0.266 Uiso 0.50 1 calc PR B 4
H28E H 1.2356 0.0879 0.4928 0.266 Uiso 0.50 1 calc PR B 4
H28F H 1.4797 0.1326 0.4638 0.266 Uiso 0.50 1 calc PR B 4
C1 C 0.0974(9) 0.5184(3) 0.4729(2) 0.0452(11) Uani 1 1 d . . .
C2 C 0.2184(9) 0.5841(3) 0.4793(2) 0.0514(12) Uani 1 1 d . . .
H2 H 0.1880 0.6147 0.5230 0.062 Uiso 1 1 calc R . .
C3 C 0.3956(9) 0.6037(3) 0.4149(2) 0.0466(11) Uani 1 1 d . . .
C4 C 0.4117(8) 0.5493(2) 0.3571(2) 0.0393(10) Uani 1 1 d . . .
C5 C 0.5690(8) 0.5478(3) 0.2821(2) 0.0405(10) Uani 1 1 d . . .
C6 C 0.5831(9) 0.4939(3) 0.2243(2) 0.0461(11) Uani 1 1 d . . .
C7 C 0.7621(9) 0.5123(3) 0.1601(2) 0.0547(13) Uani 1 1 d . . .
H7 H 0.7913 0.4816 0.1164 0.066 Uiso 1 1 calc R . .
C8 C 0.8867(9) 0.5775(3) 0.1667(2) 0.0462(11) Uani 1 1 d . . .
C9 C 1.0786(9) 0.6117(3) 0.1105(2) 0.0482(12) Uani 1 1 d . A .
C10 C 1.2086(10) 0.5763(3) 0.0464(3) 0.0590(14) Uani 1 1 d . A .
H10 H 1.1840 0.5245 0.0331 0.071 Uiso 1 1 calc R . .
C11 C 1.3804(10) 0.6247(3) 0.0031(3) 0.0595(14) Uani 1 1 d . . .
H11 H 1.4785 0.6087 -0.0423 0.071 Uiso 1 1 calc R A .
C12 C 1.3912(9) 0.6975(3) 0.0332(2) 0.0492(12) Uani 1 1 d . A .
C17 C 0.3199(15) 0.7740(4) 0.4023(4) 0.109(3) Uani 1 1 d . . .
H17A H 0.1759 0.7645 0.4407 0.130 Uiso 1 1 calc R . .
H17B H 0.3865 0.8235 0.4141 0.130 Uiso 1 1 calc R . .
C18 C 0.2209(14) 0.7883(4) 0.3238(4) 0.098(2) Uani 1 1 d . . .
H18A H 0.1367 0.7415 0.3134 0.118 Uiso 1 1 calc R . .
H18B H 0.3648 0.7937 0.2843 0.118 Uiso 1 1 calc R . .
C19 C 0.0214(17) 0.8681(5) 0.3183(6) 0.126(3) Uani 1 1 d . D .
H19A H -0.1252 0.8599 0.3562 0.151 Uiso 1 1 calc R . .
H19B H 0.1042 0.9127 0.3346 0.151 Uiso 1 1 calc R . .
C20 C -0.077(2) 0.8937(6) 0.2440(7) 0.162(4) Uani 1 1 d . . .
H20A H -0.1965 0.8571 0.2311 0.195 Uiso 1 1 calc R C 5
H20B H 0.0636 0.8950 0.2028 0.195 Uiso 1 1 calc R C 5
C21A C -0.220(9) 0.980(2) 0.254(2) 0.148(13) Uani 0.50 1 d P D 5
H21A H -0.0961 1.0175 0.2623 0.178 Uiso 0.50 1 calc PR D 5
H21B H -0.3474 0.9792 0.2984 0.178 Uiso 0.50 1 calc PR D 5
C22A C -0.368(6) 1.0125(19) 0.1702(17) 0.143(9) Uani 0.50 1 d P D 5
H22A H -0.4556 1.0675 0.1737 0.214 Uiso 0.50 1 calc PR D 5
H22B H -0.4925 0.9762 0.1629 0.214 Uiso 0.50 1 calc PR D 5
H22C H -0.2397 1.0122 0.1261 0.214 Uiso 0.50 1 calc PR D 5
C23 C 0.6550(11) 0.3247(3) 0.2274(3) 0.0768(18) Uani 1 1 d . . .
H23A H 0.5835 0.2758 0.2162 0.092 Uiso 1 1 calc R . .
H23B H 0.7898 0.3352 0.1861 0.092 Uiso 1 1 calc R . .
C24 C 0.7787(11) 0.3070(3) 0.3049(3) 0.0772(17) Uani 1 1 d . . .
H24A H 0.6436 0.2995 0.3470 0.093 Uiso 1 1 calc R . .
H24B H 0.8617 0.3542 0.3148 0.093 Uiso 1 1 calc R . .
C25 C 0.9800(13) 0.2309(4) 0.3072(4) 0.096(2) Uani 1 1 d . B .
H25A H 0.8984 0.1843 0.2949 0.116 Uiso 1 1 calc R . .
H25B H 1.1185 0.2395 0.2665 0.116 Uiso 1 1 calc R . .
C26 C 1.0954(17) 0.2107(5) 0.3842(5) 0.138(3) Uani 1 1 d . . .
H26A H 1.1539 0.2614 0.3964 0.165 Uiso 1 1 calc R B 3
H26B H 0.9496 0.2014 0.4220 0.165 Uiso 1 1 calc R B 3
S1 S 0.2034(2) 0.47478(7) 0.38587(6) 0.0463(3) Uani 1 1 d . . .
S2 S 0.7815(2) 0.62119(7) 0.25368(6) 0.0466(3) Uani 1 1 d . . .
S3 S 1.1807(3) 0.70586(8) 0.11692(7) 0.0565(4) Uani 1 1 d . . .
S5 S 0.5761(3) 0.68760(9) 0.41367(7) 0.0659(4) Uani 1 1 d . . .
S6 S 0.3978(3) 0.41115(8) 0.22317(7) 0.0607(4) Uani 1 1 d . . .
C21B C -0.337(7) 0.968(3) 0.229(3) 0.173(15) Uani 0.50 1 d P D 6
H21C H -0.4529 0.9525 0.1922 0.207 Uiso 0.50 1 calc PR D 6
H21D H -0.4358 0.9807 0.2778 0.207 Uiso 0.50 1 calc PR D 6
C22B C -0.234(11) 1.018(3) 0.203(3) 0.23(2) Uani 0.50 1 d P D 6
H22D H -0.3561 1.0668 0.1953 0.340 Uiso 0.50 1 calc PR D 6
H22E H -0.1473 1.0038 0.1537 0.340 Uiso 0.50 1 calc PR D 6
H22F H -0.1078 1.0267 0.2388 0.340 Uiso 0.50 1 calc PR D 6

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
S4A 0.098(5) 0.118(4) 0.076(4) -0.022(3) 0.044(3) -0.058(3)
C14A 0.080(13) 0.10(2) 0.078(12) -0.037(12) 0.046(10) -0.043(13)
C16A 0.087(17) 0.092(16) 0.080(15) 0.029(14) 0.009(12) -0.053(14)
C15A 0.09(2) 0.057(13) 0.17(3) 0.001(13) -0.002(17) -0.038(13)
C14B 0.079(16) 0.089(15) 0.051(13) 0.017(10) -0.013(11) -0.013(11)
S4B 0.103(4) 0.078(3) 0.122(5) -0.041(3) 0.046(4) -0.050(3)
C16B 0.061(11) 0.112(17) 0.075(13) 0.055(13) 0.013(9) -0.016(12)
C15B 0.063(14) 0.099(17) 0.115(18) -0.016(13) 0.007(11) -0.056(11)
C13 0.053(3) 0.075(4) 0.048(3) -0.005(3) 0.010(3) -0.019(3)
C27A 0.130(19) 0.103(19) 0.12(2) -0.021(16) -0.025(17) -0.020(16)
C28A 0.18(3) 0.088(16) 0.26(4) 0.00(2) -0.06(3) 0.015(17)
C27B 0.17(2) 0.10(2) 0.16(3) -0.034(18) -0.065(19) 0.023(18)
C28B 0.17(3) 0.19(3) 0.15(2) 0.02(2) -0.052(18) 0.04(2)
C1 0.051(3) 0.049(3) 0.034(2) -0.0042(19) 0.010(2) -0.007(2)
C2 0.062(3) 0.054(3) 0.037(2) -0.012(2) 0.010(2) -0.006(3)
C3 0.047(3) 0.056(3) 0.036(2) -0.011(2) 0.010(2) -0.009(2)
C4 0.033(2) 0.047(3) 0.036(2) 0.0015(19) 0.0036(19) -0.006(2)
C5 0.039(3) 0.051(3) 0.031(2) 0.0000(19) 0.0039(19) -0.009(2)
C6 0.046(3) 0.054(3) 0.038(2) -0.006(2) 0.008(2) -0.014(2)
C7 0.060(3) 0.070(3) 0.037(2) -0.016(2) 0.016(2) -0.021(3)
C8 0.040(3) 0.061(3) 0.036(2) -0.007(2) 0.008(2) -0.008(2)
C9 0.048(3) 0.059(3) 0.036(2) -0.004(2) 0.009(2) -0.008(2)
C10 0.068(4) 0.066(3) 0.046(3) -0.019(2) 0.018(3) -0.021(3)
C11 0.063(3) 0.069(3) 0.047(3) -0.014(2) 0.024(2) -0.021(3)
C12 0.049(3) 0.060(3) 0.038(2) -0.002(2) 0.007(2) -0.014(2)
C17 0.146(7) 0.090(5) 0.094(5) -0.035(4) 0.050(5) -0.046(5)
C18 0.125(6) 0.089(5) 0.086(5) -0.017(4) 0.017(4) -0.041(4)
C19 0.119(7) 0.094(6) 0.155(8) -0.012(6) 0.030(6) 0.002(5)
C20 0.146(9) 0.135(9) 0.189(11) -0.007(8) -0.003(8) 0.028(7)
C21A 0.15(3) 0.112(19) 0.18(3) -0.04(2) -0.05(2) 0.034(18)
C22A 0.16(2) 0.134(17) 0.14(2) 0.008(16) -0.066(16) -0.026(16)
C23 0.098(5) 0.068(4) 0.069(4) -0.027(3) 0.030(3) -0.030(3)
C24 0.080(4) 0.068(4) 0.084(4) -0.008(3) 0.018(3) -0.023(3)
C25 0.093(5) 0.076(4) 0.116(6) -0.009(4) 0.016(4) -0.010(4)
C26 0.127(7) 0.128(7) 0.134(8) 0.019(6) 0.018(6) 0.030(6)
S1 0.0508(8) 0.0540(7) 0.0343(6) -0.0074(5) 0.0133(5) -0.0140(6)
S2 0.0491(8) 0.0560(7) 0.0353(6) -0.0077(5) 0.0118(5) -0.0150(6)
S3 0.0642(9) 0.0628(8) 0.0450(7) -0.0156(6) 0.0187(6) -0.0222(6)
S5 0.0754(10) 0.0726(9) 0.0554(8) -0.0199(6) 0.0183(7) -0.0328(8)
S6 0.0650(9) 0.0698(9) 0.0529(7) -0.0219(6) 0.0193(6) -0.0303(7)
C21B 0.13(3) 0.23(4) 0.15(3) 0.03(3) -0.01(2) -0.03(3)
C22B 0.23(4) 0.26(4) 0.19(4) 0.10(3) -0.04(3) -0.11(3)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
S4A C13 1.665(8) . ?
S4A C16A 1.695(16) . ?
C14A C13 1.358(18) . ?
C14A C15A 1.363(18) . ?
C16A C15A 1.341(17) . ?
C14B C16B 1.349(17) . ?
C14B C13 1.381(17) . ?
S4B C13 1.683(8) . ?
S4B C15B 1.723(18) . ?
C16B C15B 1.349(17) . ?
C13 C12 1.446(6) . ?
C27A C28A 1.47(4) . ?
C27A C26 1.47(3) . ?
C27B C28B 1.51(4) . ?
C27B C26 1.61(3) . ?
C1 C2 1.336(6) . ?
C1 C1 1.462(8) 2_566 ?
C1 S1 1.727(4) . ?
C2 C3 1.412(6) . ?
C3 C4 1.385(6) . ?
C3 S5 1.763(4) . ?
C4 C5 1.459(5) . ?
C4 S1 1.746(4) . ?
C5 C6 1.378(6) . ?
C5 S2 1.747(4) . ?
C6 C7 1.411(5) . ?
C6 S6 1.768(4) . ?
C7 C8 1.340(6) . ?
C8 C9 1.451(6) . ?
C8 S2 1.726(4) . ?
C9 C10 1.372(6) . ?
C9 S3 1.717(5) . ?
C10 C11 1.391(6) . ?
C11 C12 1.355(6) . ?
C12 S3 1.727(4) . ?
C17 C18 1.454(9) . ?
C17 S5 1.812(7) . ?
C18 C19 1.554(9) . ?
C19 C20 1.405(11) . ?
C20 C21A 1.53(3) . ?
C20 C21B 1.71(4) . ?
C21A C22A 1.67(4) . ?
C23 C24 1.497(8) . ?
C23 S6 1.809(6) . ?
C24 C25 1.513(8) . ?
C25 C26 1.473(10) . ?
C21B C22B 1.07(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
C13 S4A C16A 96.2(11) . . ?
C13 C14A C15A 113(2) . . ?
C15A C16A S4A 105.5(18) . . ?
C16A C15A C14A 117(2) . . ?
C16B C14B C13 113(2) . . ?
C13 S4B C15B 94.1(11) . . ?
C14B C16B C15B 117(2) . . ?
C16B C15B S4B 107.1(18) . . ?
C14A C13 C14B 102.8(17) . . ?
C14A C13 C12 129.8(13) . . ?
C14B C13 C12 127.2(13) . . ?
C14A C13 S4A 108.3(13) . . ?
C14B C13 S4A 9.3(14) . . ?
C12 C13 S4A 121.8(5) . . ?
C14A C13 S4B 6.9(15) . . ?
C14B C13 S4B 109.2(13) . . ?
C12 C13 S4B 123.2(5) . . ?
S4A C13 S4B 115.0(5) . . ?
C28A C27A C26 108(3) . . ?
C28B C27B C26 106(3) . . ?
C2 C1 C1 129.8(5) . 2_566 ?
C2 C1 S1 110.6(3) . . ?
C1 C1 S1 119.6(4) 2_566 . ?
C1 C2 C3 115.1(4) . . ?
C4 C3 C2 112.5(4) . . ?
C4 C3 S5 126.1(3) . . ?
C2 C3 S5 121.5(3) . . ?
C3 C4 C5 129.8(4) . . ?
C3 C4 S1 109.4(3) . . ?
C5 C4 S1 120.8(3) . . ?
C6 C5 C4 129.7(4) . . ?
C6 C5 S2 109.3(3) . . ?
C4 C5 S2 121.0(3) . . ?
C5 C6 C7 112.8(4) . . ?
C5 C6 S6 126.9(3) . . ?
C7 C6 S6 120.2(3) . . ?
C8 C7 C6 114.9(4) . . ?
C7 C8 C9 127.7(4) . . ?
C7 C8 S2 110.4(3) . . ?
C9 C8 S2 121.9(3) . . ?
C10 C9 C8 127.6(4) . . ?
C10 C9 S3 109.2(3) . . ?
C8 C9 S3 123.1(3) . . ?
C9 C10 C11 114.2(4) . . ?
C12 C11 C10 113.6(4) . . ?
C11 C12 C13 128.7(4) . . ?
C11 C12 S3 110.0(3) . . ?
C13 C12 S3 121.4(4) . . ?
C18 C17 S5 114.3(5) . . ?
C17 C18 C19 110.0(6) . . ?
C20 C19 C18 116.8(8) . . ?
C19 C20 C21A 104.1(15) . . ?
C19 C20 C21B 124.2(18) . . ?
C21A C20 C21B 29.0(17) . . ?
C20 C21A C22A 107(2) . . ?
C24 C23 S6 114.9(4) . . ?
C23 C24 C25 112.7(5) . . ?
C26 C25 C24 113.4(6) . . ?
C27A C26 C25 128.2(15) . . ?
C27A C26 C27B 29.5(9) . . ?
C25 C26 C27B 101.7(12) . . ?
C1 S1 C4 92.5(2) . . ?
C8 S2 C5 92.5(2) . . ?
C9 S3 C12 92.9(2) . . ?
C3 S5 C17 101.0(3) . . ?
C6 S6 C23 100.4(2) . . ?
C22B C21B C20 99(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.056