# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 1005537'
_audit_update_record             
;
2014-05-27 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;
_audit_creation_date             2014-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H36 N2 O12 S2'
_chemical_formula_sum            'C18 H36 N2 O12 S2'
_chemical_formula_weight         536.61
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0828(16)
_cell_length_b                   8.3612(12)
_cell_length_c                   25.823(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.896(3)
_cell_angle_gamma                90
_cell_volume                     2389.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_min         0.790
_diffrn_ambient_temperature      99.85
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7196
_reflns_number_total             10392
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1A(H1Aa), C1B(H1B), C2(H2b), C3(H3b), C5(H5a), C10(H10a), C15(H15a),
 C17(H17a), C20(H20a), C21(H21a), C22(H22a), C23(H23a), C32(H32), C33(H33),
 C34(H34), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4b,H4c), C8(H8a,H8b), C9(H9a,H9b), C11(H11a,H11b), C12(H12a,H12b),
 C14(H14a,H14b), C16(H16a,H16b), C18(H18a,H18b), C19(H19a,H19b), C25(H25a,H25b),
  C26(H26a,H26b), C27(H27a,H27b), C28(H28a,H28b), C29(H29a,H29b), C30(H30a,
 H30b), C36(H36a,H36b)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1a), N2(H2a), N3(H3), N4(H4)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3a), O4(H4a), O5(H5), O8(H8), O9(H9), O10(H10), O11(H11),
 O12(H12), O13(H13), O14(H14), O15(H15), O16(H16), O17(H17), O20(H20), O21(H21),
  O22(H22), O23(H23), O24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.94247(11) 0.95871(16) 0.97259(4) 0.0282(3) Uani 1 1 d . . . . .
S2 S 0.81749(11) 0.96766(16) 1.02723(4) 0.0285(3) Uani 1 1 d . . . . .
O1 O 0.9973(2) 0.5565(4) 0.51201(10) 0.0147(6) Uani 1 1 d . . . . .
H1 H 0.9244 0.5612 0.5014 0.022 Uiso 1 1 calc GR . . . .
O2 O 0.9764(2) 0.4530(3) 0.61663(9) 0.0111(5) Uani 1 1 d . . . . .
H2 H 0.9438 0.3889 0.5951 0.017 Uiso 1 1 calc GR . . . .
O3 O 0.9600(2) 0.8837(3) 0.63449(11) 0.0137(6) Uani 1 1 d . . . . .
H3A H 1.0252 0.9232 0.6253 0.021 Uiso 1 1 calc GR . . . .
O4 O 0.7757(2) 0.6969(3) 0.68087(10) 0.0131(6) Uani 1 1 d . . . . .
H4A H 0.7597 0.7937 0.6751 0.020 Uiso 1 1 calc GR . . . .
O5 O 0.8943(2) 0.9415(3) 0.73816(10) 0.0144(6) Uani 1 1 d . . . . .
H5 H 0.9441 0.9932 0.7213 0.022 Uiso 1 1 calc GR . . . .
O6 O 0.8858(3) 0.5596(3) 0.79798(10) 0.0153(6) Uani 1 1 d . . . . .
O7 O 0.8271(3) 0.5780(4) 1.19514(11) 0.0236(7) Uani 1 1 d . . . . .
O8 O 0.8670(2) 0.9502(3) 1.26066(10) 0.0147(6) Uani 1 1 d . . . . .
H8 H 0.8134 1.0186 1.2657 0.022 Uiso 1 1 calc GR . . . .
O9 O 0.9659(2) 0.6906(3) 1.31478(10) 0.0122(6) Uani 1 1 d . . . . .
H9 H 0.9902 0.7840 1.3211 0.018 Uiso 1 1 calc GR . . . .
O10 O 0.7858(2) 0.9050(3) 1.36525(10) 0.0123(6) Uani 1 1 d . . . . .
H10 H 0.8597 0.9225 1.3714 0.018 Uiso 1 1 calc GR . . . .
O11 O 0.8142(2) 0.4725(3) 1.38530(10) 0.0123(6) Uani 1 1 d . . . . .
H11 H 0.7451 0.4323 1.3803 0.018 Uiso 1 1 calc GR . . . .
O12 O 0.7561(2) 0.5797(4) 1.48571(10) 0.0154(6) Uani 1 1 d . . . . .
H12 H 0.7151 0.6075 1.5107 0.023 Uiso 1 1 calc GR . . . .
N1 N 0.7941(3) 0.7959(4) 0.81255(12) 0.0137(7) Uani 1 1 d . . . . .
H1A H 0.7849 0.8955 0.8021 0.016 Uiso 1 1 calc R . . . .
N2 N 0.9562(3) 0.7869(4) 1.18723(12) 0.0131(7) Uani 1 1 d . . . . .
H2A H 0.9787 0.8799 1.2004 0.016 Uiso 1 1 calc R . . . .
C1A C 0.8125(4) 0.7953(5) 1.25473(14) 0.0112(8) Uani 1 1 d . . . . .
H1AA H 0.7232 0.8068 1.2481 0.013 Uiso 1 1 calc R . . . .
C1B C 0.7687(3) 0.7419(5) 1.35017(13) 0.0104(8) Uani 1 1 d . . . . .
H1B H 0.6807 0.7259 1.3412 0.012 Uiso 1 1 calc R . . . .
C2 C 0.9465(3) 0.6150(5) 0.60136(14) 0.0100(8) Uani 1 1 d . . . . .
H2B H 0.8580 0.6231 0.5922 0.012 Uiso 1 1 calc R . . . .
C3 C 0.9787(3) 0.7191(5) 0.64863(13) 0.0097(8) Uani 1 1 d . . . . .
H3B H 1.0658 0.7026 0.6594 0.012 Uiso 1 1 calc R . . . .
C4 C 1.0175(4) 0.6633(5) 0.55487(13) 0.0131(8) Uani 1 1 d . . . . .
H4B H 0.9938 0.7729 0.5440 0.016 Uiso 1 1 calc R . . . .
H4C H 1.1048 0.6648 0.5652 0.016 Uiso 1 1 calc R . . . .
C5 C 0.9332(3) 0.7805(5) 0.74331(14) 0.0104(8) Uani 1 1 d . . . . .
H5A H 1.0224 0.7777 0.7511 0.013 Uiso 1 1 calc R . . . .
C6 C 0.8691(3) 0.7030(5) 0.78771(14) 0.0109(8) Uani 1 1 d . . . . .
C8 C 0.7575(4) 0.8449(5) 0.90404(14) 0.0150(8) Uani 1 1 d . . . . .
H8A H 0.7518 0.9593 0.8943 0.018 Uiso 1 1 calc R . . . .
H8B H 0.6985 0.8244 0.9308 0.018 Uiso 1 1 calc R . . . .
C9 C 0.8842(4) 0.8094(6) 0.92647(15) 0.0203(10) Uani 1 1 d . . . . .
H9A H 0.9396 0.8019 0.8977 0.024 Uiso 1 1 calc R . . . .
H9B H 0.8838 0.7040 0.9439 0.024 Uiso 1 1 calc R . . . .
C10 C 0.9014(3) 0.6801(5) 0.69418(14) 0.0103(8) Uani 1 1 d . . . . .
H10A H 0.9161 0.5653 0.7034 0.012 Uiso 1 1 calc R . . . .
C11 C 0.9936(4) 0.8347(5) 1.09559(14) 0.0163(9) Uani 1 1 d . . . . .
H11A H 1.0069 0.9480 1.1056 0.020 Uiso 1 1 calc R . . . .
H11B H 1.0508 0.8077 1.0687 0.020 Uiso 1 1 calc R . . . .
C12 C 1.0188(4) 0.7277(5) 1.14312(13) 0.0151(8) Uani 1 1 d . . . . .
H12A H 0.9918 0.6172 1.1350 0.018 Uiso 1 1 calc R . . . .
H12B H 1.1068 0.7249 1.1519 0.018 Uiso 1 1 calc R . . . .
C13 C 0.8671(4) 0.7100(5) 1.20905(13) 0.0132(8) Uani 1 1 d . . . . .
C14 C 0.7257(4) 0.7424(5) 0.85645(14) 0.0154(8) Uani 1 1 d . . . . .
H14A H 0.7449 0.6290 0.8642 0.019 Uiso 1 1 calc R . . . .
H14B H 0.6381 0.7505 0.8474 0.019 Uiso 1 1 calc R . . . .
C15 C 0.8387(3) 0.6927(5) 1.30301(13) 0.0118(8) Uani 1 1 d . . . . .
H15A H 0.8139 0.5807 1.2939 0.014 Uiso 1 1 calc R . . . .
C16 C 0.8653(4) 0.8140(6) 1.07348(15) 0.0201(10) Uani 1 1 d . . . . .
H16A H 0.8099 0.8144 1.1024 0.024 Uiso 1 1 calc R . . . .
H16B H 0.8583 0.7084 1.0563 0.024 Uiso 1 1 calc R . . . .
C17 C 0.8030(4) 0.6367(5) 1.39810(14) 0.0108(8) Uani 1 1 d . . . . .
H17A H 0.8838 0.6737 1.4124 0.013 Uiso 1 1 calc R . . . .
C18 C 0.7139(3) 0.6628(5) 1.43983(13) 0.0127(8) Uani 1 1 d . . . . .
H18A H 0.7065 0.7784 1.4472 0.015 Uiso 1 1 calc R . . . .
H18B H 0.6333 0.6220 1.4280 0.015 Uiso 1 1 calc R . . . .
S3 S 0.43922(10) 0.95914(16) 0.97067(4) 0.0262(3) Uani 1 1 d . . . . .
S4 S 0.31338(11) 0.96451(16) 1.02501(4) 0.0268(3) Uani 1 1 d . . . . .
O13 O 0.1182(2) 0.7011(4) 1.43657(10) 0.0137(6) Uani 1 1 d . . . . .
H13 H 0.0819 0.6561 1.4603 0.020 Uiso 1 1 calc GR . . . .
O14 O 0.2712(2) 0.4688(3) 1.38903(10) 0.0128(6) Uani 1 1 d . . . . .
H14 H 0.1955 0.4614 1.3880 0.019 Uiso 1 1 calc GR . . . .
O15 O 0.2950(2) 0.8960(3) 1.36646(10) 0.0127(6) Uani 1 1 d . . . . .
H15 H 0.2779 0.9562 1.3411 0.019 Uiso 1 1 calc GR . . . .
O16 O 0.4755(2) 0.7224(4) 1.31663(10) 0.0127(6) Uani 1 1 d . . . . .
H16 H 0.4814 0.8118 1.3314 0.019 Uiso 1 1 calc GR . . . .
O17 O 0.3120(3) 0.9254(3) 1.25790(10) 0.0171(6) Uani 1 1 d . . . . .
H17 H 0.2566 0.9663 1.2388 0.026 Uiso 1 1 calc GR . . . .
O18 O 0.3755(2) 0.5406(3) 1.20318(10) 0.0147(6) Uani 1 1 d . . . . .
O19 O 0.4010(3) 0.5483(4) 0.80329(11) 0.0210(7) Uani 1 1 d . . . . .
O20 O 0.4273(3) 0.9253(3) 0.73922(10) 0.0172(6) Uani 1 1 d . . . . .
H20 H 0.4758 0.9761 0.7591 0.026 Uiso 1 1 calc GR . . . .
O21 O 0.2843(2) 0.6640(4) 0.68854(10) 0.0141(6) Uani 1 1 d . . . . .
H21 H 0.2626 0.5787 0.6736 0.021 Uiso 1 1 calc GR . . . .
O22 O 0.4280(2) 0.8993(3) 0.63658(10) 0.0130(6) Uani 1 1 d . . . . .
H22 H 0.4353 0.9549 0.6636 0.020 Uiso 1 1 calc GR . . . .
O23 O 0.4757(2) 0.4820(3) 0.60441(10) 0.0150(6) Uani 1 1 d . . . . .
H23 H 0.5515 0.4775 0.6075 0.023 Uiso 1 1 calc GR . . . .
O24 O 0.6246(2) 0.7173(4) 0.55743(10) 0.0150(6) Uani 1 1 d . . . . .
H24 H 0.6473 0.7882 0.5788 0.023 Uiso 1 1 calc GR . . . .
N3 N 0.4463(3) 0.7883(4) 1.18587(12) 0.0132(7) Uani 1 1 d . . . . .
H3 H 0.4461 0.8899 1.1948 0.016 Uiso 1 1 calc R . . . .
N4 N 0.2991(3) 0.7827(4) 0.81048(11) 0.0132(7) Uani 1 1 d . . . . .
H4 H 0.2885 0.8793 0.7975 0.016 Uiso 1 1 calc R . . . .
C19 C 0.2455(3) 0.6911(5) 1.44763(14) 0.0125(8) Uani 1 1 d . . . . .
H19A H 0.2627 0.6170 1.4770 0.015 Uiso 1 1 calc R . . . .
H19B H 0.2778 0.7978 1.4576 0.015 Uiso 1 1 calc R . . . .
C20 C 0.3059(3) 0.6315(5) 1.40002(14) 0.0108(8) Uani 1 1 d . . . . .
H20A H 0.3954 0.6347 1.4072 0.013 Uiso 1 1 calc R . . . .
C21 C 0.2746(3) 0.7340(5) 1.35156(13) 0.0108(8) Uani 1 1 d . . . . .
H21A H 0.1872 0.7195 1.3411 0.013 Uiso 1 1 calc R . . . .
C22 C 0.3509(3) 0.6845(5) 1.30647(13) 0.0107(8) Uani 1 1 d . . . . .
H22A H 0.3447 0.5656 1.3031 0.013 Uiso 1 1 calc R . . . .
C23 C 0.3051(3) 0.7566(5) 1.25445(14) 0.0120(8) Uani 1 1 d . . . . .
H23A H 0.2188 0.7249 1.2475 0.014 Uiso 1 1 calc R . . . .
C24 C 0.3803(3) 0.6884(5) 1.21181(13) 0.0100(8) Uani 1 1 d . . . . .
C25 C 0.5197(4) 0.7403(5) 1.14321(14) 0.0152(8) Uani 1 1 d . . . . .
H25A H 0.5032 0.6270 1.1343 0.018 Uiso 1 1 calc R . . . .
H25B H 0.6064 0.7504 1.1539 0.018 Uiso 1 1 calc R . . . .
C26 C 0.4907(3) 0.8458(5) 1.09574(14) 0.0159(9) Uani 1 1 d . . . . .
H26A H 0.4975 0.9596 1.1060 0.019 Uiso 1 1 calc R . . . .
H26B H 0.5508 0.8251 1.0694 0.019 Uiso 1 1 calc R . . . .
C27 C 0.3649(4) 0.8147(6) 1.07199(15) 0.0201(10) Uani 1 1 d . . . . .
H27A H 0.3075 0.8105 1.1001 0.024 Uiso 1 1 calc R . . . .
H27B H 0.3641 0.7088 1.0548 0.024 Uiso 1 1 calc R . . . .
C28 C 0.3839(4) 0.8081(5) 0.92473(15) 0.0182(9) Uani 1 1 d . . . . .
H28A H 0.4405 0.8008 0.8964 0.022 Uiso 1 1 calc R . . . .
H28B H 0.3840 0.7032 0.9425 0.022 Uiso 1 1 calc R . . . .
C29 C 0.2586(4) 0.8402(5) 0.90144(15) 0.0169(9) Uani 1 1 d . . . . .
H29A H 0.2524 0.9542 0.8913 0.020 Uiso 1 1 calc R . . . .
H29B H 0.1990 0.8202 0.9280 0.020 Uiso 1 1 calc R . . . .
C30 C 0.2274(3) 0.7360(6) 0.85402(14) 0.0157(8) Uani 1 1 d . . . . .
H30A H 0.2434 0.6224 0.8628 0.019 Uiso 1 1 calc R . . . .
H30B H 0.1404 0.7471 0.8440 0.019 Uiso 1 1 calc R . . . .
C31 C 0.3791(3) 0.6878(5) 0.78943(14) 0.0113(8) Uani 1 1 d . . . . .
C32 C 0.4482(3) 0.7578(5) 0.74528(14) 0.0110(8) Uani 1 1 d . . . . .
H32 H 0.5365 0.7409 0.7534 0.013 Uiso 1 1 calc R . . . .
C33 C 0.4128(3) 0.6671(5) 0.69530(14) 0.0115(8) Uani 1 1 d . . . . .
H33 H 0.4420 0.5544 0.6993 0.014 Uiso 1 1 calc R . . . .
C34 C 0.4692(3) 0.7395(5) 0.64767(13) 0.0100(8) Uani 1 1 d . . . . .
H34 H 0.5590 0.7416 0.6540 0.012 Uiso 1 1 calc R . . . .
C35 C 0.4389(3) 0.6442(5) 0.59810(14) 0.0121(8) Uani 1 1 d . . . . .
H35 H 0.3492 0.6457 0.5916 0.014 Uiso 1 1 calc R . . . .
C36 C 0.4958(3) 0.7181(5) 0.55127(14) 0.0140(8) Uani 1 1 d . . . . .
H36A H 0.4702 0.6572 0.5197 0.017 Uiso 1 1 calc R . . . .
H36B H 0.4669 0.8296 0.5467 0.017 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 S2 2.0280(18) . ?
S1 C9 1.821(4) . ?
S2 C16 1.815(4) . ?
O1 C4 1.431(4) . ?
O2 C2 1.445(5) . ?
O3 C3 1.437(5) . ?
O4 C10 1.425(4) . ?
O5 C5 1.418(4) . ?
O6 C6 1.241(5) . ?
O7 C13 1.236(5) . ?
O8 C1A 1.435(5) . ?
O9 C15 1.428(5) . ?
O10 C1B 1.428(5) . ?
O11 C17 1.419(5) . ?
O12 C18 1.432(4) . ?
N1 C6 1.326(5) . ?
N1 C14 1.465(5) . ?
N2 C12 1.451(5) . ?
N2 C13 1.326(5) . ?
C1A C13 1.529(5) . ?
C1A C15 1.529(5) . ?
C1B C15 1.533(5) . ?
C1B C17 1.550(5) . ?
C2 C3 1.527(5) . ?
C2 C4 1.523(5) . ?
C3 C10 1.525(5) . ?
C5 C6 1.523(5) . ?
C5 C10 1.547(5) . ?
C8 C9 1.521(5) . ?
C8 C14 1.525(5) . ?
C11 C12 1.534(5) . ?
C11 C16 1.516(5) . ?
C17 C18 1.514(5) . ?
S3 S4 2.0284(17) . ?
S3 C28 1.818(4) . ?
S4 C27 1.815(4) . ?
O13 C19 1.428(4) . ?
O14 C20 1.438(5) . ?
O15 C21 1.423(5) . ?
O16 C22 1.428(4) . ?
O17 C23 1.416(5) . ?
O18 C24 1.256(5) . ?
O19 C31 1.240(5) . ?
O20 C32 1.427(5) . ?
O21 C33 1.426(5) . ?
O22 C34 1.436(5) . ?
O23 C35 1.423(5) . ?
O24 C36 1.429(5) . ?
N3 C24 1.316(5) . ?
N3 C25 1.458(5) . ?
N4 C30 1.462(5) . ?
N4 C31 1.327(5) . ?
C19 C20 1.514(5) . ?
C20 C21 1.542(5) . ?
C21 C22 1.530(5) . ?
C22 C23 1.535(5) . ?
C23 C24 1.525(5) . ?
C25 C26 1.531(5) . ?
C26 C27 1.517(5) . ?
C28 C29 1.510(5) . ?
C29 C30 1.528(5) . ?
C31 C32 1.522(5) . ?
C32 C33 1.531(5) . ?
C33 C34 1.532(5) . ?
C34 C35 1.531(5) . ?
C35 C36 1.523(5) . ?

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
C9 S1 S2 104.38(15) . . ?
C16 S2 S1 104.17(15) . . ?
C6 N1 C14 123.8(4) . . ?
C13 N2 C12 124.3(4) . . ?
O8 C1A C13 108.8(3) . . ?
O8 C1A C15 111.0(3) . . ?
C13 C1A C15 107.5(3) . . ?
O10 C1B C15 114.1(3) . . ?
O10 C1B C17 107.5(3) . . ?
C15 C1B C17 111.6(3) . . ?
O2 C2 C3 106.0(3) . . ?
O2 C2 C4 110.1(3) . . ?
C4 C2 C3 111.7(3) . . ?
O3 C3 C2 108.5(3) . . ?
O3 C3 C10 108.8(3) . . ?
C10 C3 C2 112.2(3) . . ?
O1 C4 C2 112.1(3) . . ?
O5 C5 C6 108.9(3) . . ?
O5 C5 C10 112.5(3) . . ?
C6 C5 C10 106.9(3) . . ?
O6 C6 N1 123.6(4) . . ?
O6 C6 C5 120.1(3) . . ?
N1 C6 C5 116.3(3) . . ?
C9 C8 C14 111.6(3) . . ?
C8 C9 S1 113.9(3) . . ?
O4 C10 C3 111.9(3) . . ?
O4 C10 C5 108.8(3) . . ?
C3 C10 C5 113.8(3) . . ?
C16 C11 C12 111.4(3) . . ?
N2 C12 C11 110.7(3) . . ?
O7 C13 N2 125.0(4) . . ?
O7 C13 C1A 119.3(4) . . ?
N2 C13 C1A 115.7(4) . . ?
N1 C14 C8 110.1(3) . . ?
O9 C15 C1A 109.0(3) . . ?
O9 C15 C1B 111.6(3) . . ?
C1A C15 C1B 114.5(3) . . ?
C11 C16 S2 113.8(3) . . ?
O11 C17 C1B 112.6(3) . . ?
O11 C17 C18 111.9(3) . . ?
C18 C17 C1B 110.1(3) . . ?
O12 C18 C17 108.8(3) . . ?
C28 S3 S4 104.24(15) . . ?
C27 S4 S3 104.05(15) . . ?
C24 N3 C25 123.8(4) . . ?
C31 N4 C30 123.7(3) . . ?
O13 C19 C20 109.3(3) . . ?
O14 C20 C19 110.3(3) . . ?
O14 C20 C21 108.6(3) . . ?
C19 C20 C21 112.7(3) . . ?
O15 C21 C20 106.5(3) . . ?
O15 C21 C22 112.2(3) . . ?
C22 C21 C20 110.9(3) . . ?
O16 C22 C21 111.5(3) . . ?
O16 C22 C23 110.3(3) . . ?
C21 C22 C23 112.9(3) . . ?
O17 C23 C22 108.8(3) . . ?
O17 C23 C24 112.8(3) . . ?
C24 C23 C22 108.5(3) . . ?
O18 C24 N3 123.6(4) . . ?
O18 C24 C23 118.4(3) . . ?
N3 C24 C23 117.9(3) . . ?
N3 C25 C26 110.2(3) . . ?
C27 C26 C25 112.1(3) . . ?
C26 C27 S4 113.8(3) . . ?
C29 C28 S3 114.2(3) . . ?
C28 C29 C30 112.6(3) . . ?
N4 C30 C29 110.8(3) . . ?
O19 C31 N4 124.7(4) . . ?
O19 C31 C32 118.6(4) . . ?
N4 C31 C32 116.7(3) . . ?
O20 C32 C31 112.0(3) . . ?
O20 C32 C33 111.1(3) . . ?
C31 C32 C33 108.9(3) . . ?
O21 C33 C32 108.9(3) . . ?
O21 C33 C34 110.8(3) . . ?
C32 C33 C34 112.5(3) . . ?
O22 C34 C33 112.9(3) . . ?
O22 C34 C35 105.3(3) . . ?
C35 C34 C33 112.6(3) . . ?
O23 C35 C34 110.5(3) . . ?
O23 C35 C36 110.5(3) . . ?
C36 C35 C34 111.8(3) . . ?
O24 C36 C35 111.2(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O12 0.84 1.89 2.730(4) 173.1 1_554
O15 H15 O17 0.84 2.22 2.830(4) 130.1 .
O22 H22 O20 0.84 1.97 2.660(4) 138.2 .

