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

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



_database_code_depnum_ccdc_archive 'CCDC 965762'
