# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014



#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 25/03/2011'




_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  '?'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
 ?       # name
; ?      # footnote
;
; ?      # address
;

#=======================================================================


#=======================================================================
data_I
#=======================================================================

# 1. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C28 H31 N3 O2 S3'
_chemical_formula_weight                 537.76
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 2. CRYSTAL DATA

_symmetry_cell_setting                   triclinic
_symmetry_space_group_name_H-M           'P -1'
_symmetry_space_group_name_Hall          '-P 1'
_symmetry_Int_Tables_number              2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -x,-y,-z
_cell_length_a                           7.8761(6)
_cell_length_b                           10.7803(8)
_cell_length_c                           31.713(2)
_cell_angle_alpha                        94.262(3)
_cell_angle_beta                         93.003(3)
_cell_angle_gamma                        90.461(4)
_cell_volume                             2681.3(3)

loop_
 _jana_cell_twin_matrix_id
 _jana_cell_twin_volume_fraction
 _jana_cell_twin_matrix_1_1
 _jana_cell_twin_matrix_1_2
 _jana_cell_twin_matrix_1_3
 _jana_cell_twin_matrix_2_1
 _jana_cell_twin_matrix_2_2
 _jana_cell_twin_matrix_2_3
 _jana_cell_twin_matrix_3_1
 _jana_cell_twin_matrix_3_2
 _jana_cell_twin_matrix_3_3
 ? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z                    4

_cell_measurement_reflns_used            33792
_cell_measurement_theta_min              1.29
_cell_measurement_theta_max              25.25
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            1.3317
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1136

_exptl_absorpt_coefficient_mu            0.307
_exptl_crystal_description               'plate'
_exptl_crystal_size_max                  0.5
_exptl_crystal_size_mid                  0.2
_exptl_crystal_size_min                  0.05
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    'yellow'
_exptl_absorpt_correction_type           'multi-scan'
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          0.929
_exptl_absorpt_correction_T_max          0.985

#=======================================================================

# 3. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   50
_diffrn_source_current                   40
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-cycle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         0.7
_diffrn_measurement_method               'single crystal diffraction'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    33792
_diffrn_reflns_theta_min                 1.29
_diffrn_reflns_theta_max                 25.25
_diffrn_reflns_theta_full                25.25
_diffrn_measured_fraction_theta_max      0.98
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0435
_diffrn_reflns_av_sigmaI/netI            0.0498
_diffrn_reflns_limit_h_min               -8
_diffrn_reflns_limit_h_max               9
_diffrn_reflns_limit_k_min               -12
_diffrn_reflns_limit_k_max               12
_diffrn_reflns_limit_l_min               -37
_diffrn_reflns_limit_l_max               37
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

#=======================================================================

# 4. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     9513
_reflns_number_gt                        5237
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0703
_refine_ls_wR_factor_gt                  0.0808
_refine_ls_R_factor_all                  0.1355
_refine_ls_wR_factor_ref                 0.0878
_refine_ls_goodness_of_fit_ref           2.73
_refine_ls_goodness_of_fit_gt            3.49
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 9513
_refine_ls_number_parameters             649
_refine_ls_number_restraints             0
_refine_ls_number_constraints            248
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            'constr'
_refine_ls_shift/su_max                  0.0151
_refine_ls_shift/su_mean                 0.0013
_refine_diff_density_max                 0.91
_refine_diff_density_min                 -0.97
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 C   0.0033  0.0016
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 N   0.0061  0.0033
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 S   0.1246  0.1234
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O   0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 H   0.0000  0.0000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'unknown'
_computing_cell_refinement
 'unknown'
_computing_data_reduction
 'unknown'
_computing_structure_solution
 'unknown'
_computing_structure_refinement          ?
_computing_molecular_graphics
 'unknown'
_computing_publication_material          ?

#=======================================================================

# 5. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  S1 S 0.77816(17) 0.85335(13) 0.05032(4) Uani 0.0633(5) 2 1 d . . .
  S2 S 0.51970(18) 0.36527(14) 0.04622(4) Uani 0.0682(6) 2 1 d . . .
  S3 S 0.25156(19) 0.73565(15) 0.04706(4) Uani 0.0741(6) 2 1 d . . .
  S4 S 1.05440(19) 1.22762(15) 0.04842(4) Uani 0.0756(6) 2 1 d . . .
  S5 S 0.44882(19) 0.16032(14) 0.16628(6) Uani 0.0859(7) 2 1 d . . .
  S6 S 0.91519(19) 0.65560(14) 0.17052(5) Uani 0.0833(7) 2 1 d . . .
  O1 O 1.0194(4) 0.9866(3) 0.25975(9) Uani 0.0461(11) 2 1 d . . .
  O2 O 1.0893(3) 1.3321(3) 0.18958(9) Uani 0.0471(11) 2 1 d . . .
  O3 O 0.3856(3) 0.4882(3) 0.25769(9) Uani 0.0451(11) 2 1 d . . .
  O4 O 0.2816(3) 0.8351(3) 0.18927(9) Uani 0.0456(11) 2 1 d . . .
  C1 C 0.7645(4) 0.7953(3) 0.23068(10) Uani 0.0076(10) 2 1 d . . .
  N1 N 1.0761(4) 1.1694(3) 0.23163(10) Uani 0.0345(12) 2 1 d . . .
  C2 C 0.6230(4) 0.2992(3) 0.22692(11) Uani 0.0144(12) 2 1 d . . .
  N2 N 0.3164(4) 0.6723(3) 0.23074(10) Uani 0.0355(12) 2 1 d . . .
  N3 N 0.8004(4) 0.8084(3) 0.09700(11) Uani 0.0486(14) 2 1 d . . .
  N4 N 0.8357(4) 0.9971(4) 0.05783(10) Uani 0.0515(15) 2 1 d . . .
  N5 N 0.5210(5) 0.3176(4) 0.09301(12) Uani 0.0567(15) 2 1 d . . .
  N6 N 0.4691(4) 0.5087(4) 0.05528(11) Uani 0.0552(15) 2 1 d . . .
  C3 C 1.0125(5) 1.0498(4) 0.23010(13) Uani 0.0336(15) 2 1 d . . .
  C4 C 1.0499(5) 1.2265(4) 0.19392(12) Uani 0.0333(15) 2 1 d . . .
  C5 C 0.3793(5) 0.5519(4) 0.22816(13) Uani 0.0338(15) 2 1 d . . .
  C6 C 0.4019(5) 0.8761(4) 0.10688(12) Uani 0.0376(16) 2 1 d . . .
  C7 C 0.3239(5) 0.7290(4) 0.19302(12) Uani 0.0333(15) 2 1 d . . .
  C8 C 0.9438(4) 1.0209(4) 0.18545(11) Uani 0.0307(14) 2 1 d . . .
  C9 C 0.2539(6) 1.0751(4) 0.48320(13) Uani 0.0559(19) 2 1 d . . .
  C10 C 1.1510(6) 1.5603(4) 0.44086(13) Uani 0.0579(19) 2 1 d . . .
  C11 C 0.2312(5) 0.7247(4) 0.26776(12) Uani 0.0407(16) 2 1 d . . .
  C12 C 0.8559(5) 0.9081(4) 0.12209(12) Uani 0.0364(15) 2 1 d . . .
  C13 C 1.2378(6) 1.5767(4) 0.48425(13) Uani 0.0577(19) 2 1 d . . .
  C14 C 0.9302(5) 1.3679(4) 0.10797(13) Uani 0.0418(17) 2 1 d . . .
  C15 C 1.1730(6) 1.6824(4) 0.51183(13) Uani 0.0580(19) 2 1 d . . .
  C16 C 0.3250(6) 1.0592(4) 0.44025(13) Uani 0.0576(19) 2 1 d . . .
  C17 C 1.2547(6) 1.7014(4) 0.55566(13) Uani 0.0572(19) 2 1 d . . .
  C18 C 0.2500(6) 0.9561(4) 0.41120(13) Uani 0.0574(19) 2 1 d . . .
  C19 C 0.2665(6) 1.2012(4) 0.55498(13) Uani 0.059(2) 2 1 d . . .
  C20 C 0.3326(6) 1.1814(4) 0.51145(13) Uani 0.0583(19) 2 1 d . . .
  C21 C 1.1785(5) 1.2265(4) 0.26862(12) Uani 0.0406(15) 2 1 d . . .
  C22 C 0.4798(5) 0.4168(4) 0.11930(14) Uani 0.0419(17) 2 1 d . . .
  C23 C 0.3467(6) 1.3083(4) 0.58188(13) Uani 0.060(2) 2 1 d . . .
  C24 C 1.2127(6) 1.4556(4) 0.41212(13) Uani 0.0574(19) 2 1 d . . .
  C25 C 0.4255(4) 0.5263(4) 0.18318(12) Uani 0.0327(15) 2 1 d . . .
  C26 C 0.3899(4) 0.6352(4) 0.16166(12) Uani 0.0293(14) 2 1 d . . .
  C27 C 0.5180(5) 0.3038(4) 0.18607(14) Uani 0.0415(16) 2 1 d . . .
  C28 C 1.1207(6) 1.4385(4) 0.36909(13) Uani 0.0517(18) 2 1 d . . .
  C29 C 0.9683(4) 1.1287(4) 0.16304(12) Uani 0.0315(14) 2 1 d . . .
  C30 C 1.0833(5) 1.3117(4) 0.29841(12) Uani 0.0447(16) 2 1 d . . .
  C31 C 0.3372(5) 0.8113(4) 0.29799(12) Uani 0.0427(16) 2 1 d . . .
  C32 C 0.8778(5) 1.0171(4) 0.09968(13) Uani 0.0399(16) 2 1 d . . .
  C33 C 0.4737(5) 0.4154(4) 0.16417(13) Uani 0.0343(15) 2 1 d . . .
  C34 C 0.4486(5) 0.5263(4) 0.09726(13) Uani 0.0399(16) 2 1 d . . .
  C35 C 0.8860(5) 0.9095(4) 0.16717(12) Uani 0.0313(14) 2 1 d . . .
  C36 C 1.2741(6) 1.8335(4) 0.62573(13) Uani 0.061(2) 2 1 d . . .
  C37 C 1.1894(6) 1.3406(4) 0.33891(12) Uani 0.0505(18) 2 1 d . . .
  C38 C 0.8538(5) 0.7987(4) 0.18973(13) Uani 0.0379(15) 2 1 d . . .
  C39 C 0.3990(5) 0.6413(4) 0.11903(12) Uani 0.0348(15) 2 1 d . . .
  C40 C 1.1901(6) 1.8085(4) 0.58240(13) Uani 0.060(2) 2 1 d . . .
  C41 C 0.3270(6) 0.9387(4) 0.36897(13) Uani 0.0542(18) 2 1 d . . .
  C42 C 0.9367(5) 1.1340(4) 0.12051(12) Uani 0.0336(15) 2 1 d . . .
  C43 C 0.2785(6) 1.3341(5) 0.62466(14) Uani 0.065(2) 2 1 d . . .
  C44 C 0.9639(5) 1.2439(4) 0.09673(12) Uani 0.0404(16) 2 1 d . . .
  C45 C 0.3614(5) 0.7508(4) 0.09535(12) Uani 0.0388(16) 2 1 d . . .
  C46 C 0.2475(5) 0.8388(4) 0.33846(12) Uani 0.0506(18) 2 1 d . . .
  C47 C 0.5295(6) 0.0942(5) 0.20859(18) Uani 0.065(2) 2 1 d . . .
  C48 C 0.6148(6) 0.1743(6) 0.23577(17) Uani 0.075(3) 2 1 d . . .
  C49 C 0.7778(6) 0.6720(7) 0.23966(16) Uani 0.083(3) 2 1 d . . .
  C50 C 0.8523(6) 0.5905(5) 0.21278(18) Uani 0.067(2) 2 1 d . . .
  C51 C 1.0477(6) 1.3816(5) 0.04363(17) Uani 0.068(2) 2 1 d . . .
  C52 C 0.9794(7) 1.4419(5) 0.07569(18) Uani 0.068(2) 2 1 d . . .
  C53 C 1.2061(7) 1.9441(5) 0.65112(16) Uani 0.081(2) 2 1 d . . .
  C54 C 0.3577(8) 1.4452(5) 0.64945(15) Uani 0.081(2) 2 1 d . . .
  C55 C 0.2601(7) 0.8884(5) 0.04226(17) Uani 0.072(2) 2 1 d . . .
  C56 C 0.3449(7) 0.9508(5) 0.07498(17) Uani 0.071(2) 2 1 d . . .
  H1c6 H 0.460508 0.906272 0.132982 Uiso 0.0451 2 1 d . . .
  H1c9 H 0.266547 0.999128 0.497005 Uiso 0.0671 2 1 d . . .
  H2c9 H 0.133125 1.086053 0.480204 Uiso 0.0671 2 1 d . . .
  H1c10 H 1.15821 1.636696 0.427276 Uiso 0.0695 2 1 d . . .
  H2c10 H 1.030656 1.551414 0.44334 Uiso 0.0695 2 1 d . . .
  H1c11 H 0.186754 0.658522 0.282744 Uiso 0.0488 2 1 d . . .
  H2c11 H 0.129899 0.766288 0.258665 Uiso 0.0488 2 1 d . . .
  H1c13 H 1.357968 1.587077 0.481762 Uiso 0.0692 2 1 d . . .
  H2c13 H 1.228039 1.500931 0.498113 Uiso 0.0692 2 1 d . . .
  H1c14 H 0.881105 1.398538 0.13373 Uiso 0.0501 2 1 d . . .
  H1c15 H 1.181466 1.757969 0.497806 Uiso 0.0697 2 1 d . . .
  H2c15 H 1.052201 1.673564 0.513489 Uiso 0.0697 2 1 d . . .
  H1c16 H 0.315684 1.135953 0.426822 Uiso 0.0691 2 1 d . . .
  H2c16 H 0.44596 1.049477 0.443255 Uiso 0.0691 2 1 d . . .
  H1c17 H 1.375571 1.70986 0.553995 Uiso 0.0687 2 1 d . . .
  H2c17 H 1.243521 1.626539 0.569945 Uiso 0.0687 2 1 d . . .
  H1c18 H 0.12978 0.967949 0.407144 Uiso 0.0689 2 1 d . . .
  H2c18 H 0.256483 0.879719 0.424929 Uiso 0.0689 2 1 d . . .
  H1c19 H 0.145507 1.211828 0.552723 Uiso 0.0707 2 1 d . . .
  H2c19 H 0.279767 1.12642 0.569388 Uiso 0.0707 2 1 d . . .
  H1c20 H 0.453771 1.171873 0.51369 Uiso 0.0699 2 1 d . . .
  H2c20 H 0.322496 1.256994 0.497351 Uiso 0.0699 2 1 d . . .
  H1c21 H 1.274014 1.270358 0.259033 Uiso 0.0487 2 1 d . . .
  H2c21 H 1.231112 1.162223 0.28397 Uiso 0.0487 2 1 d . . .
  H1c23 H 0.339856 1.3821 0.56673 Uiso 0.0715 2 1 d . . .
  H2c23 H 0.467358 1.296547 0.584789 Uiso 0.0715 2 1 d . . .
  H1c24 H 1.207287 1.379376 0.425888 Uiso 0.0689 2 1 d . . .
  H2c24 H 1.332227 1.466174 0.408768 Uiso 0.0689 2 1 d . . .
  H1c28 H 1.00234 1.421997 0.372401 Uiso 0.062 2 1 d . . .
  H2c28 H 1.117617 1.516518 0.356319 Uiso 0.062 2 1 d . . .
  H1c30 H 0.978679 1.272311 0.30457 Uiso 0.0537 2 1 d . . .
  H2c30 H 1.058272 1.387562 0.285403 Uiso 0.0537 2 1 d . . .
  H1c31 H 0.4448 0.773765 0.304273 Uiso 0.0512 2 1 d . . .
  H2c31 H 0.357275 0.887539 0.285126 Uiso 0.0512 2 1 d . . .
  H1c36 H 1.39436 1.844004 0.623452 Uiso 0.0734 2 1 d . . .
  H2c36 H 1.264971 1.760837 0.641242 Uiso 0.0734 2 1 d . . .
  H1c37 H 1.207237 1.265637 0.352997 Uiso 0.0605 2 1 d . . .
  H2c37 H 1.302565 1.363529 0.332388 Uiso 0.0605 2 1 d . . .
  H1c40 H 1.194559 1.882414 0.567357 Uiso 0.0724 2 1 d . . .
  H2c40 H 1.069715 1.798934 0.584657 Uiso 0.0724 2 1 d . . .
  H1c41 H 0.326501 1.016253 0.355946 Uiso 0.0651 2 1 d . . .
  H2c41 H 0.446537 0.923612 0.373007 Uiso 0.0651 2 1 d . . .
  H1c43 H 0.292875 1.262199 0.640562 Uiso 0.0782 2 1 d . . .
  H2c43 H 0.157576 1.34453 0.621782 Uiso 0.0782 2 1 d . . .
  H1c46 H 0.235916 0.763587 0.352529 Uiso 0.0607 2 1 d . . .
  H2c46 H 0.131187 0.859066 0.331819 Uiso 0.0607 2 1 d . . .
  H1c47 H 0.515702 0.007512 0.21285 Uiso 0.0777 2 1 d . . .
  H1c48 H 0.670091 0.146935 0.261083 Uiso 0.09 2 1 d . . .
  H1c49 H 0.733616 0.644908 0.265136 Uiso 0.0999 2 1 d . . .
  H1c50 H 0.867433 0.504254 0.217474 Uiso 0.0808 2 1 d . . .
  H1c51 H 1.089396 1.421015 0.019985 Uiso 0.0816 2 1 d . . .
  H1c52 H 0.963787 1.530334 0.077161 Uiso 0.082 2 1 d . . .
  H1c53 H 1.276025 1.960649 0.676657 Uiso 0.0969 2 1 d . . .
  H2c53 H 1.207184 2.01546 0.634728 Uiso 0.0969 2 1 d . . .
  H3c53 H 1.091655 1.926687 0.658143 Uiso 0.0969 2 1 d . . .
  H1c54 H 0.297265 1.463176 0.674664 Uiso 0.0976 2 1 d . . .
  H2c54 H 0.474311 1.42818 0.657048 Uiso 0.0976 2 1 d . . .
  H3c54 H 0.352281 1.515466 0.632553 Uiso 0.0976 2 1 d . . .
  H1c55 H 0.209621 0.927532 0.018524 Uiso 0.0865 2 1 d . . .
  H1c56 H 0.364713 1.039045 0.076413 Uiso 0.0846 2 1 d . . .
  H1c1 H 0.711542 0.862228 0.246562 Uiso 0.0091 2 1 d . . .
  H1c2 H 0.681962 0.366468 0.243161 Uiso 0.0173 2 1 d . . .



#=======================================================================

# 6. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  S1 N3 . . 1.593(4) ?
  S1 N4 . . 1.608(4) ?
  S2 N5 . . 1.606(4) ?
  S2 N6 . . 1.609(4) ?
  S3 C45 . . 1.715(4) ?
  S3 C55 . . 1.666(6) ?
  S4 C44 . . 1.722(4) ?
  S4 C51 . . 1.679(6) ?
  S5 C27 . . 1.700(4) ?
  S5 C47 . . 1.665(6) ?
  S6 C38 . . 1.699(4) ?
  S6 C50 . . 1.655(6) ?
  O1 C3 . . 1.201(5) ?
  O2 C4 . . 1.197(5) ?
  O3 C5 . . 1.202(5) ?
  O4 C7 . . 1.206(5) ?
  C1 C38 . . 1.512(5) ?
  C1 C49 . . 1.383(8) ?
  C1 H1c1 . . 0.96 ?
  N1 C3 . . 1.376(5) ?
  N1 C4 . . 1.392(5) ?
  N1 C21 . . 1.480(5) ?
  C2 C27 . . 1.504(5) ?
  C2 C48 . . 1.397(8) ?
  C2 H1c2 . . 0.96 ?
  N2 C5 . . 1.391(5) ?
  N2 C7 . . 1.387(5) ?
  N2 C11 . . 1.462(5) ?
  N3 C12 . . 1.344(5) ?
  N4 C32 . . 1.352(5) ?
  N5 C22 . . 1.359(6) ?
  N6 C34 . . 1.349(5) ?
  C3 C8 . . 1.498(5) ?
  C4 C29 . . 1.501(5) ?
  C5 C25 . . 1.497(6) ?
  C6 C45 . . 1.402(6) ?
  C6 C56 . . 1.397(7) ?
  C6 H1c6 . . 0.96 ?
  C7 C26 . . 1.481(5) ?
  C8 C29 . . 1.424(6) ?
  C8 C35 . . 1.359(5) ?
  C9 C16 . . 1.498(6) ?
  C9 C20 . . 1.510(6) ?
  C9 H1c9 . . 0.96 ?
  C9 H2c9 . . 0.96 ?
  C10 C13 . . 1.502(6) ?
  C10 C24 . . 1.498(6) ?
  C10 H1c10 . . 0.96 ?
  C10 H2c10 . . 0.96 ?
  C11 C31 . . 1.502(5) ?
  C11 H1c11 . . 0.96 ?
  C11 H2c11 . . 0.96 ?
  C12 C32 . . 1.432(6) ?
  C12 C35 . . 1.436(5) ?
  C13 C15 . . 1.495(6) ?
  C13 H1c13 . . 0.96 ?
  C13 H2c13 . . 0.96 ?
  C14 C44 . . 1.388(6) ?
  C14 C52 . . 1.412(7) ?
  C14 H1c14 . . 0.96 ?
  C15 C17 . . 1.500(6) ?
  C15 H1c15 . . 0.96 ?
  C15 H2c15 . . 0.96 ?
  C16 C18 . . 1.488(6) ?
  C16 H1c16 . . 0.96 ?
  C16 H2c16 . . 0.96 ?
  C17 C40 . . 1.490(6) ?
  C17 H1c17 . . 0.96 ?
  C17 H2c17 . . 0.96 ?
  C18 C41 . . 1.499(6) ?
  C18 H1c18 . . 0.96 ?
  C18 H2c18 . . 0.96 ?
  C19 C20 . . 1.502(6) ?
  C19 C23 . . 1.498(6) ?
  C19 H1c19 . . 0.96 ?
  C19 H2c19 . . 0.96 ?
  C20 H1c20 . . 0.96 ?
  C20 H2c20 . . 0.96 ?
  C21 C30 . . 1.502(6) ?
  C21 H1c21 . . 0.96 ?
  C21 H2c21 . . 0.96 ?
  C22 C33 . . 1.427(6) ?
  C22 C34 . . 1.433(7) ?
  C23 C43 . . 1.493(6) ?
  C23 H1c23 . . 0.96 ?
  C23 H2c23 . . 0.96 ?
  C24 C28 . . 1.509(6) ?
  C24 H1c24 . . 0.96 ?
  C24 H2c24 . . 0.96 ?
  C25 C26 . . 1.423(6) ?
  C25 C33 . . 1.365(6) ?
  C26 C39 . . 1.364(5) ?
  C27 C33 . . 1.468(6) ?
  C28 C37 . . 1.495(6) ?
  C28 H1c28 . . 0.96 ?
  C28 H2c28 . . 0.96 ?
  C29 C42 . . 1.364(5) ?
  C30 C37 . . 1.506(5) ?
  C30 H1c30 . . 0.96 ?
  C30 H2c30 . . 0.96 ?
  C31 C46 . . 1.508(6) ?
  C31 H1c31 . . 0.96 ?
  C31 H2c31 . . 0.96 ?
  C32 C42 . . 1.440(6) ?
  C34 C39 . . 1.440(6) ?
  C35 C38 . . 1.464(6) ?
  C36 C40 . . 1.498(6) ?
  C36 C53 . . 1.506(7) ?
  C36 H1c36 . . 0.96 ?
  C36 H2c36 . . 0.96 ?
  C37 H1c37 . . 0.96 ?
  C37 H2c37 . . 0.96 ?
  C39 C45 . . 1.470(6) ?
  C40 H1c40 . . 0.96 ?
  C40 H2c40 . . 0.96 ?
  C41 C46 . . 1.503(6) ?
  C41 H1c41 . . 0.96 ?
  C41 H2c41 . . 0.96 ?
  C42 C44 . . 1.471(6) ?
  C43 C54 . . 1.496(7) ?
  C43 H1c43 . . 0.96 ?
  C43 H2c43 . . 0.96 ?
  C46 H1c46 . . 0.96 ?
  C46 H2c46 . . 0.96 ?
  C47 C48 . . 1.327(8) ?
  C47 H1c47 . . 0.96 ?
  C48 H1c48 . . 0.96 ?
  C49 C50 . . 1.339(8) ?
  C49 H1c49 . . 0.96 ?
  C50 H1c50 . . 0.96 ?
  C51 C52 . . 1.308(8) ?
  C51 H1c51 . . 0.96 ?
  C52 H1c52 . . 0.96 ?
  C53 H1c53 . . 0.96 ?
  C53 H2c53 . . 0.96 ?
  C53 H3c53 . . 0.96 ?
  C54 H1c54 . . 0.96 ?
  C54 H2c54 . . 0.96 ?
  C54 H3c54 . . 0.96 ?
  C55 C56 . . 1.338(7) ?
  C55 H1c55 . . 0.96 ?
  C56 H1c56 . . 0.96 ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  N3 S1 N4 . . . 101.67(18) ?
  N5 S2 N6 . . . 101.2(2) ?
  C45 S3 C55 . . . 92.0(2) ?
  C44 S4 C51 . . . 91.6(3) ?
  C27 S5 C47 . . . 92.0(2) ?
  C38 S6 C50 . . . 91.9(2) ?
  C38 C1 C49 . . . 103.0(3) ?
  C38 C1 H1c1 . . . 128.498 ?
  C49 C1 H1c1 . . . 128.4989 ?
  C3 N1 C4 . . . 113.9(3) ?
  C3 N1 C21 . . . 122.5(3) ?
  C4 N1 C21 . . . 123.2(3) ?
  C27 C2 C48 . . . 104.0(3) ?
  C27 C2 H1c2 . . . 127.9802 ?
  C48 C2 H1c2 . . . 127.9801 ?
  C5 N2 C7 . . . 112.8(3) ?
  C5 N2 C11 . . . 122.3(3) ?
  C7 N2 C11 . . . 124.4(3) ?
  S1 N3 C12 . . . 106.4(3) ?
  S1 N4 C32 . . . 106.1(3) ?
  S2 N5 C22 . . . 106.5(3) ?
  S2 N6 C34 . . . 106.5(3) ?
  O1 C3 N1 . . . 123.7(4) ?
  O1 C3 C8 . . . 130.6(4) ?
  N1 C3 C8 . . . 105.7(3) ?
  O2 C4 N1 . . . 123.8(4) ?
  O2 C4 C29 . . . 130.7(4) ?
  N1 C4 C29 . . . 105.4(3) ?
  O3 C5 N2 . . . 122.8(4) ?
  O3 C5 C25 . . . 131.6(4) ?
  N2 C5 C25 . . . 105.6(3) ?
  C45 C6 C56 . . . 110.4(4) ?
  C45 C6 H1c6 . . . 124.8099 ?
  C56 C6 H1c6 . . . 124.8115 ?
  O4 C7 N2 . . . 122.9(4) ?
  O4 C7 C26 . . . 130.3(4) ?
  N2 C7 C26 . . . 106.7(4) ?
  C3 C8 C29 . . . 107.6(3) ?
  C3 C8 C35 . . . 127.7(4) ?
  C29 C8 C35 . . . 124.3(3) ?
  C16 C9 C20 . . . 114.2(4) ?
  C16 C9 H1c9 . . . 109.4721 ?
  C16 C9 H2c9 . . . 109.4701 ?
  C20 C9 H1c9 . . . 109.4704 ?
  C20 C9 H2c9 . . . 109.4711 ?
  H1c9 C9 H2c9 . . . 104.2738 ?
  C13 C10 C24 . . . 116.1(4) ?
  C13 C10 H1c10 . . . 109.4718 ?
  C13 C10 H2c10 . . . 109.4722 ?
  C24 C10 H1c10 . . . 109.4709 ?
  C24 C10 H2c10 . . . 109.4708 ?
  H1c10 C10 H2c10 . . . 101.8725 ?
  N2 C11 C31 . . . 115.8(3) ?
  N2 C11 H1c11 . . . 109.4717 ?
  N2 C11 H2c11 . . . 109.4718 ?
  C31 C11 H1c11 . . . 109.4706 ?
  C31 C11 H2c11 . . . 109.471 ?
  H1c11 C11 H2c11 . . . 102.3576 ?
  N3 C12 C32 . . . 113.4(3) ?
  N3 C12 C35 . . . 124.7(4) ?
  C32 C12 C35 . . . 121.9(4) ?
  C10 C13 C15 . . . 114.4(4) ?
  C10 C13 H1c13 . . . 109.4704 ?
  C10 C13 H2c13 . . . 109.4714 ?
  C15 C13 H1c13 . . . 109.4715 ?
  C15 C13 H2c13 . . . 109.4712 ?
  H1c13 C13 H2c13 . . . 104.0422 ?
  C44 C14 C52 . . . 109.6(4) ?
  C44 C14 H1c14 . . . 125.2232 ?
  C52 C14 H1c14 . . . 125.2244 ?
  C13 C15 C17 . . . 116.3(4) ?
  C13 C15 H1c15 . . . 109.4702 ?
  C13 C15 H2c15 . . . 109.471 ?
  C17 C15 H1c15 . . . 109.4721 ?
  C17 C15 H2c15 . . . 109.4717 ?
  H1c15 C15 H2c15 . . . 101.7079 ?
  C9 C16 C18 . . . 116.1(4) ?
  C9 C16 H1c16 . . . 109.4703 ?
  C9 C16 H2c16 . . . 109.4702 ?
  C18 C16 H1c16 . . . 109.4725 ?
  C18 C16 H2c16 . . . 109.4718 ?
  H1c16 C16 H2c16 . . . 101.9563 ?
  C15 C17 C40 . . . 115.4(4) ?
  C15 C17 H1c17 . . . 109.4702 ?
  C15 C17 H2c17 . . . 109.4708 ?
  C40 C17 H1c17 . . . 109.4719 ?
  C40 C17 H2c17 . . . 109.4719 ?
  H1c17 C17 H2c17 . . . 102.8139 ?
  C16 C18 C41 . . . 115.3(4) ?
  C16 C18 H1c18 . . . 109.471 ?
  C16 C18 H2c18 . . . 109.4712 ?
  C41 C18 H1c18 . . . 109.4717 ?
  C41 C18 H2c18 . . . 109.4708 ?
  H1c18 C18 H2c18 . . . 102.8997 ?
  C20 C19 C23 . . . 114.8(4) ?
  C20 C19 H1c19 . . . 109.4696 ?
  C20 C19 H2c19 . . . 109.4711 ?
  C23 C19 H1c19 . . . 109.4721 ?
  C23 C19 H2c19 . . . 109.4716 ?
  H1c19 C19 H2c19 . . . 103.5369 ?
  C9 C20 C19 . . . 116.4(4) ?
  C9 C20 H1c20 . . . 109.4703 ?
  C9 C20 H2c20 . . . 109.4711 ?
  C19 C20 H1c20 . . . 109.4716 ?
  C19 C20 H2c20 . . . 109.4714 ?
  H1c20 C20 H2c20 . . . 101.4574 ?
  N1 C21 C30 . . . 115.3(3) ?
  N1 C21 H1c21 . . . 109.4714 ?
  N1 C21 H2c21 . . . 109.4702 ?
  C30 C21 H1c21 . . . 109.4714 ?
  C30 C21 H2c21 . . . 109.4725 ?
  H1c21 C21 H2c21 . . . 102.979 ?
  N5 C22 C33 . . . 124.5(4) ?
  N5 C22 C34 . . . 112.6(4) ?
  C33 C22 C34 . . . 122.9(4) ?
  C19 C23 C43 . . . 116.2(4) ?
  C19 C23 H1c23 . . . 109.4704 ?
  C19 C23 H2c23 . . . 109.4708 ?
  C43 C23 H1c23 . . . 109.4723 ?
  C43 C23 H2c23 . . . 109.4721 ?
  H1c23 C23 H2c23 . . . 101.8014 ?
  C10 C24 C28 . . . 115.3(4) ?
  C10 C24 H1c24 . . . 109.4718 ?
  C10 C24 H2c24 . . . 109.4713 ?
  C28 C24 H1c24 . . . 109.4712 ?
  C28 C24 H2c24 . . . 109.4704 ?
  H1c24 C24 H2c24 . . . 102.9202 ?
  C5 C25 C26 . . . 107.6(3) ?
  C5 C25 C33 . . . 127.1(4) ?
  C26 C25 C33 . . . 124.8(4) ?
  C7 C26 C25 . . . 107.1(3) ?
  C7 C26 C39 . . . 128.5(4) ?
  C25 C26 C39 . . . 123.9(4) ?
  S5 C27 C2 . . . 112.2(3) ?
  S5 C27 C33 . . . 121.1(3) ?
  C2 C27 C33 . . . 126.7(3) ?
  C24 C28 C37 . . . 115.9(4) ?
  C24 C28 H1c28 . . . 109.4702 ?
  C24 C28 H2c28 . . . 109.4717 ?
  C37 C28 H1c28 . . . 109.4711 ?
  C37 C28 H2c28 . . . 109.4716 ?
  H1c28 C28 H2c28 . . . 102.2285 ?
  C4 C29 C8 . . . 107.1(3) ?
  C4 C29 C42 . . . 128.0(4) ?
  C8 C29 C42 . . . 124.6(4) ?
  C21 C30 C37 . . . 109.9(3) ?
  C21 C30 H1c30 . . . 109.4714 ?
  C21 C30 H2c30 . . . 109.472 ?
  C37 C30 H1c30 . . . 109.4709 ?
  C37 C30 H2c30 . . . 109.4706 ?
  H1c30 C30 H2c30 . . . 109.0811 ?
  C11 C31 C46 . . . 110.4(3) ?
  C11 C31 H1c31 . . . 109.4717 ?
  C11 C31 H2c31 . . . 109.4715 ?
  C46 C31 H1c31 . . . 109.4702 ?
  C46 C31 H2c31 . . . 109.4713 ?
  H1c31 C31 H2c31 . . . 108.5211 ?
  N4 C32 C12 . . . 112.4(4) ?
  N4 C32 C42 . . . 125.1(4) ?
  C12 C32 C42 . . . 122.4(4) ?
  C22 C33 C25 . . . 113.0(4) ?
  C22 C33 C27 . . . 121.5(4) ?
  C25 C33 C27 . . . 125.5(4) ?
  N6 C34 C22 . . . 113.1(4) ?
  N6 C34 C39 . . . 125.2(4) ?
  C22 C34 C39 . . . 121.6(4) ?
  C8 C35 C12 . . . 113.7(4) ?
  C8 C35 C38 . . . 125.3(3) ?
  C12 C35 C38 . . . 121.0(3) ?
  C40 C36 C53 . . . 114.6(4) ?
  C40 C36 H1c36 . . . 109.4703 ?
  C40 C36 H2c36 . . . 109.4704 ?
  C53 C36 H1c36 . . . 109.4718 ?
  C53 C36 H2c36 . . . 109.4723 ?
  H1c36 C36 H2c36 . . . 103.7529 ?
  C28 C37 C30 . . . 115.6(4) ?
  C28 C37 H1c37 . . . 109.4703 ?
  C28 C37 H2c37 . . . 109.4704 ?
  C30 C37 H1c37 . . . 109.4714 ?
  C30 C37 H2c37 . . . 109.4729 ?
  H1c37 C37 H2c37 . . . 102.6135 ?
  S6 C38 C1 . . . 112.7(3) ?
  S6 C38 C35 . . . 121.2(3) ?
  C1 C38 C35 . . . 126.2(3) ?
  C26 C39 C34 . . . 113.7(4) ?
  C26 C39 C45 . . . 125.9(4) ?
  C34 C39 C45 . . . 120.4(4) ?
  C17 C40 C36 . . . 116.8(4) ?
  C17 C40 H1c40 . . . 109.472 ?
  C17 C40 H2c40 . . . 109.4712 ?
  C36 C40 H1c40 . . . 109.4706 ?
  C36 C40 H2c40 . . . 109.4717 ?
  H1c40 C40 H2c40 . . . 100.9527 ?
  C18 C41 C46 . . . 116.0(4) ?
  C18 C41 H1c41 . . . 109.471 ?
  C18 C41 H2c41 . . . 109.4715 ?
  C46 C41 H1c41 . . . 109.4712 ?
  C46 C41 H2c41 . . . 109.4714 ?
  H1c41 C41 H2c41 . . . 101.9815 ?
  C29 C42 C32 . . . 113.0(4) ?
  C29 C42 C44 . . . 125.3(4) ?
  C32 C42 C44 . . . 121.6(3) ?
  C23 C43 C54 . . . 114.0(4) ?
  C23 C43 H1c43 . . . 109.4705 ?
  C23 C43 H2c43 . . . 109.4709 ?
  C54 C43 H1c43 . . . 109.4718 ?
  C54 C43 H2c43 . . . 109.4712 ?
  H1c43 C43 H2c43 . . . 104.5192 ?
  S4 C44 C14 . . . 111.0(3) ?
  S4 C44 C42 . . . 119.9(3) ?
  C14 C44 C42 . . . 129.1(4) ?
  S3 C45 C6 . . . 110.6(3) ?
  S3 C45 C39 . . . 120.7(3) ?
  C6 C45 C39 . . . 128.7(3) ?
  C31 C46 C41 . . . 116.0(4) ?
  C31 C46 H1c46 . . . 109.4713 ?
  C31 C46 H2c46 . . . 109.47 ?
  C41 C46 H1c46 . . . 109.4715 ?
  C41 C46 H2c46 . . . 109.4713 ?
  H1c46 C46 H2c46 . . . 102.0684 ?
  S5 C47 C48 . . . 112.7(5) ?
  S5 C47 H1c47 . . . 123.6735 ?
  C48 C47 H1c47 . . . 123.6762 ?
  C2 C48 C47 . . . 118.9(5) ?
  C2 C48 H1c48 . . . 120.5637 ?
  C47 C48 H1c48 . . . 120.5647 ?
  C1 C49 C50 . . . 119.9(5) ?
  C1 C49 H1c49 . . . 120.0505 ?
  C50 C49 H1c49 . . . 120.0502 ?
  S6 C50 C49 . . . 112.2(5) ?
  S6 C50 H1c50 . . . 123.891 ?
  C49 C50 H1c50 . . . 123.8925 ?
  S4 C51 C52 . . . 112.5(4) ?
  S4 C51 H1c51 . . . 123.7337 ?
  C52 C51 H1c51 . . . 123.7343 ?
  C14 C52 C51 . . . 115.3(5) ?
  C14 C52 H1c52 . . . 122.351 ?
  C51 C52 H1c52 . . . 122.3527 ?
  C36 C53 H1c53 . . . 109.4703 ?
  C36 C53 H2c53 . . . 109.4715 ?
  C36 C53 H3c53 . . . 109.471 ?
  H1c53 C53 H2c53 . . . 109.4716 ?
  H1c53 C53 H3c53 . . . 109.4712 ?
  H2c53 C53 H3c53 . . . 109.4718 ?
  C43 C54 H1c54 . . . 109.471 ?
  C43 C54 H2c54 . . . 109.4701 ?
  C43 C54 H3c54 . . . 109.4712 ?
  H1c54 C54 H2c54 . . . 109.4731 ?
  H1c54 C54 H3c54 . . . 109.4713 ?
  H2c54 C54 H3c54 . . . 109.4706 ?
  S3 C55 C56 . . . 112.9(4) ?
  S3 C55 H1c55 . . . 123.5381 ?
  C56 C55 H1c55 . . . 123.5394 ?
  C6 C56 C55 . . . 114.0(5) ?
  C6 C56 H1c56 . . . 122.9933 ?
  C55 C56 H1c56 . . . 122.9945 ?

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_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
  C6 H1c6 O4 . . .   0.96   2.49   2.889(5)   104.68 ?
  C14 H1c14 O2 . . .   0.96   2.50   2.869(5)   102.89 ?



